#METABOLOMICS WORKBENCH douglas_walker_20180821_140312 DATATRACK_ID:1480 STUDY_ID:ST001040 ANALYSIS_ID:AN001702 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 polar metabolites separation, 2 uL of sample was CH:CHROMATOGRAPHY_SUMMARY injected onto a HILIC SeQuant® ZIC®-HILIC column (100 mm × 2.1 mm, 100 Å, CH:CHROMATOGRAPHY_SUMMARY 3.5 µm particle size, Merck, Darmstadt, Germany) with a guard fitting (14 mm × CH:CHROMATOGRAPHY_SUMMARY 1 mm, 5.0 µm particle size, Merck, Darmstadt, Germany) maintained at 25C. CH:CHROMATOGRAPHY_SUMMARY Separation occurred using Mobile phase A consisted of water with 0.1% formic CH:CHROMATOGRAPHY_SUMMARY acid and Mobile phase B consisted of Acetonitrile with 0.1% formic acid at a CH:CHROMATOGRAPHY_SUMMARY flow rate of 0.3 ml/min as described in Table 1. Data was acquired with a mass CH:CHROMATOGRAPHY_SUMMARY range of 40-1200 m/z. Solvent gradients were as follows: 95% solvent B, hold for CH:CHROMATOGRAPHY_SUMMARY 1.5 min; linear decrease to 40% solvent B at 12 minutes; hold for 2 min, linear CH:CHROMATOGRAPHY_SUMMARY decrease to 25% solvent B at 14.2 min, hold for 2.8 min; increase to 95% solvent CH:CHROMATOGRAPHY_SUMMARY B at 18 min, hold for 7 min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME SeQuant ZIC- pHILIC (100 x 2.1mm, 3.5um) CH:COLUMN_NAME Merck, Darmstadt, Germany) CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 25C CH:SOLVENT_A Water with 0.1% formic acid CH:SOLVENT_B Acetonitrile with 0.1% formic acid CH:ANALYTICAL_TIME 25 min #ANALYSIS AN:DATA_FORMAT .D AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 250C MS:CAPILLARY_VOLTAGE 3000 MS:MS_RESULTS_FILE ST001040_AN001702_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 3-(2-Hydroxyphenyl)Propanoate 111086.5886 115024.3243 114057.3392 116781.2779 113437.3537 102478.7304 102962.3426 116898.3864 79041.35655 108593.8848 48071.92134 238964.4084 90073.24745 69182.97309 173631.8051 125183.174 166102.383 105472.7601 126003.0357 97000.42714 132803.8324 53824.7189 128131.253 141135.5924 167655.6307 142464.6144 243910.3106 96982.81489 167230.8715 125140.5781 112090.1495 3-(4-Hydroxyphenyl)Pyruvate / Caffeate 3424.976626 2825.940541 3912.308601 3543.714373 3217.413779 10152.86724 7325.462247 12241.65082 7136.233681 6374.54404 3528.270548 14461.29177 7605.214453 5282.75396 11597.93044 7059.668762 15449.58555 6624.874999 7745.738558 5094.179123 11553.57691 3937.241606 10004.76823 11145.0758 18200.6443 12070.81772 10699.85806 5123.060749 9295.839832 14265.62526 12887.90477 Mevalolactone 7675.103679 11208.17126 12087.14167 9000.400408 9406.518195 12344.65498 17762.47788 11237.97683 12463.1206 11285.66504 12677.94426 10325.43764 76461.76701 12075.87158 16020.386 10598.64578 8260.644436 8156.401479 12548.92125 23915.81588 20643.9049 Cortisone 45112.6822 49933.97731 50102.70001 48381.46232 44140.12237 51116.79438 44718.12179 73056.1695 67247.61967 46261.00593 22627.9829 53709.69979 43763.25301 79709.98017 73733.24569 121590.3294 41236.96271 49133.52269 38516.84139 98947.23069 54664.55658 56017.01939 37512.64711 47647.58419 53444.92244 66507.84777 94372.56167 42547.10881 50075.13813 80003.61334 118411.8465 Methylpicolinate 12809.28279 13709.57144 12022.04264 16477.04205 11901.48537 6146.009735 19320.37232 25899.74311 11092.22002 8382.205751 24055.31337 10248.22658 5018.473623 17709.85497 11099.59402 10295.14307 10062.16322 25218.24612 24270.99063 41166.3246 6057.376691 14326.75242 8831.133853 10894.71414 17713.21174 N-Acetylphenylalanine 79655.47876 85814.91962 84780.45107 75928.91262 81205.91862 60027.06499 135976.5793 178608.159 51221.2796 212653.7999 97385.22642 138342.6364 75837.11399 200631.8326 32326.44464 29733.99312 47032.32385 22760.32486 30299.07962 55505.20928 38657.82586 73261.50304 35642.24474 82391.58382 101063.6485 45539.87623 55353.55609 92912.09586 40914.2368 77832.86626 Caffeine 4826946.722 4669362.038 4627793.671 4455830.01 4318022.007 5985032.52 104837.5007 14716688.83 256174.6402 186613.2572 335116.5273 1689116.509 469750.2613 2419802.971 16033775.33 3289100.164 1027125.435 5212202.368 65857.80256 21560254.2 1618349.446 765919.8559 504315.512 1256295.111 10946741.71 11812638.29 123765.0488 255008.021 4980155.796 1349108.857 13006844.31 Lumichrome 23549.87072 20118.00938 25690.78679 32245.2537 33901.96252 15520.17817 36924.29429 24808.27679 16439.21044 19347.58596 46769.35774 29866.72712 8517.765571 15915.15539 9132.472076 21461.61917 49674.56786 5687.587404 9114.370446 10597.57962 12859.77468 64855.43429 30366.67166 57960.56876 Indole-3-Acetate 68330.22526 57289.97914 60063.44075 57319.24639 57330.45944 56280.98683 148846.1781 49282.20234 97442.918 77923.68367 4624.455559 79001.81164 36200.16448 127010.5758 46671.26888 55168.25554 26612.73518 119639.2091 91354.82269 45265.65414 65948.72002 30648.52618 9209.171538 48034.42323 57564.40486 73166.77314 41971.69975 84127.01943 30218.31626 71842.81266 137714.9125 2-Quinolinecarboxylate N-Acetylmethionine 33841.45085 27491.92654 35159.9491 28701.27742 31918.32374 52144.51996 49899.27113 18886.08294 14884.11993 34301.95164 47425.5991 13389.49012 27536.48368 12602.60278 38607.8178 65373.49373 21504.0486 27075.89054 39498.39486 48488.18795 80292.96763 Cortisol 100719.277 93270.41204 89692.17381 87115.61636 89467.8287 66961.25655 95104.75478 89033.62976 103080.6388 103196.6717 96370.53083 55903.86462 86294.01392 111254.9641 100576.9088 171081.7897 92700.78344 64107.93923 67610.90566 91471.99281 57155.86976 99839.4357 79163.00173 132914.3569 102098.8691 90776.09686 188327.4049 162430.3862 68672.52891 182080.8294 82369.16323 4-Aminobenzoate / Anthranilate 15132.58969 14235.77501 14997.70645 15972.7516 13746.79848 9411.165436 18981.74924 20406.73553 14302.58389 10797.0969 17962.13892 18450.96842 17486.93039 13336.22421 12222.21001 13019.74462 10563.20501 13001.25576 8123.643427 17110.19482 12648.69702 26289.27489 12184.88745 14761.10643 16335.26761 18958.65257 13092.54727 14634.11086 12231.17841 12652.93217 22836.61155 Phenol 342744.2977 313987.3602 336654.4861 329237.3919 314286.5276 372236.349 205505.1391 386586.9315 319685.2939 763914.7363 275167.8522 101774.0863 373229.7022 386402.011 236730.1181 164444.6502 132916.1108 516779.3514 105987.126 117790.1433 219249.3749 380469.7866 216144.2744 274272.1569 632637.3505 155038.4323 174499.3601 338941.7518 232278.3855 162354.9775 287140.3998 Hippurate 7095405.501 7169055.64 6692004.627 6782409.533 6723914.8 8290712.728 4730185 8721051.929 7579382.068 17271822.37 5618398.905 1861258.209 8201357.373 7499916.626 4935678.961 3225585.765 2278540.641 10529336.79 2074673.158 2095795.419 4796145.714 8591019.826 4845050.446 5851136.919 14756542.75 2986378.164 3233164.982 7384810.871 4560333.682 3273346.65 6668004.104 4-Hydroxybenzaldehyde 9995760.173 9417045.04 9441252.607 9325198.896 9029489.154 11080345.89 5992280.439 11530925.66 9860912.623 23037505.52 7507197.486 2441102.347 10991351.46 10795672.38 6668542.908 4451724.381 3046704.592 15152095.83 2842316.717 2879016.946 6353465.757 11294328.15 6320059.862 8064706.446 19089623.67 3875417.809 4384558.007 9660732.325 6153411.849 4543412.838 8574042.044 Glycochenodeoxycholate 87619.27726 87364.57749 85336.52982 82718.80856 78500.83676 41166.54902 99402.49829 93139.32163 37006.48066 148954.9949 101548.2918 28756.43156 331497.4481 38781.19658 62376.04594 99965.44784 47823.8628 65713.7209 33118.3552 21875.42311 64613.6869 183718.1116 10787.7902 228244.0569 118095.0174 46335.87669 103247.0773 103271.078 196744.5615 14658.09375 23408.56914 Acetaminophen 1467243.287 1401197.855 1421261.782 1326092.842 1308469.945 10726.10002 20973337.77 1507341.988 Thiopurine S-Methylether 4518.816161 5497.567871 2945.055233 3165.485672 3856.723656 3391.546127 4746.984471 3341.518506 2226.788422 3592.774407 2608.194583 3374.738783 4059.216703 9469.815712 7882.868533 9056.681034 4839.366386 6855.582741 Paraxanthine / Theobromine /Theophylline 16460309.98 15085707.8 15898521.42 14949707.72 14627509.83 15538366.31 3422001.905 28946052.45 6605147.581 1088551.321 4257548.873 5525277.527 22800668.67 22124099.9 19340928.72 11785355.52 7306513.338 16972246.64 1117168.636 37951952.71 19820106.85 6097207.76 7399302.078 6778294.848 31497148.81 35484650.26 2862929.175 13736725.65 19561954.39 9620960.416 21312811.25 N-Acetylproline 222352.2268 225581.4529 219434.6815 217866.4298 216077.4922 233764.0065 503491.6838 409820.3247 485423.8588 889556.0485 321370.0695 284906.1601 451752.4431 363403.8946 138391.0331 116009.7597 121152.2534 246571.7796 147029.7357 209717.0992 132207.6374 312798.7628 316748.9521 190191.7835 509602.133 236168.3607 139651.9276 530371.3417 189006.4876 231600.3802 265146.7271 Indole-3-Acetamide 8374.267349 6445.250652 8609.433882 8263.577057 7323.12195 10779.17264 6253.772736 7537.707187 10893.99681 14208.71527 34268.94799 14735.58679 6485.744109 4055.072733 5435.135948 4063.038809 6792.155344 14189.94905 18395.52668 5077.418361 8091.762474 9200.418795 8424.964316 7760.153228 4235.85714 17091.21179 4467.723794 4127.382267 11397.3887 Maleimide 1141.489928 1266.406493 1167.87952 1876.40223 1348.597662 2965.673091 1782.281389 N-Acetylcysteine 16997.96444 20264.15161 22816.95324 21527.12581 22531.98282 19480.77644 16444.32503 32584.96781 24372.31278 21153.47581 37439.49794 24900.19878 22439.40239 15047.23162 13291.79077 13182.42813 16897.60569 23009.7826 38294.48654 19072.27494 26410.32248 23278.19907 19164.98287 38656.18743 26560.83272 28636.09217 26117.20546 21414.1985 41579.43715 N-Acetyltryptophan 77208.2797 80234.86728 84393.80079 70250.14578 67471.1782 52631.63149 61752.51818 105674.0104 86471.20949 101883.9512 70780.46411 61151.77752 86581.1452 228139.839 56403.54038 53602.76625 35120.02157 48154.90317 37765.37423 54102.8817 72682.37779 141468.2794 25853.96322 84526.40192 50907.07323 154811.5059 53150.11584 204745.8266 58650.63721 64985.49934 59483.8579 3-Hydroxyanthranilic acid 657645.3083 677632.0887 620167.666 649486.8985 605328.218 1186030.328 745238.17 579733.7922 469392.7324 607637.1524 191675.5726 284325.2478 559318.7854 1193273.713 421221.2997 1030755.766 362469.2773 387468.4486 300833.914 431616.1453 635263.0371 830656.9793 680952.6869 390062.0212 373381.4913 1541256.482 998596.7021 658632.0975 957427.9534 758926.1086 180681.3941 4-Acetamidobutanoate 1032950.886 953729.5579 942834.0593 929755.1638 913987.9114 399427.5198 1107546.227 1309298.439 1299426.176 862124.4676 1381930.634 1473558.894 1060263.184 1061232.753 572360.6799 687590.9604 710144.1686 744934.9055 1070063.083 930720.5459 573052.1875 1081084.64 939161.7862 865019.7769 1224739.385 984797.7746 781599.7481 1238736.697 799837.4096 764289.5745 629967.3061 Dihydrouracil 69357.294 72395.2691 71127.49681 63682.50254 65545.26771 52302.56955 75403.20113 62526.42963 50448.3036 52756.35137 65096.14289 32265.69105 64415.42637 101924.1917 49515.53534 102179.5617 65738.76182 81817.01118 72710.39375 56682.88365 51516.87796 88476.76323 69938.82899 74588.88084 46406.46055 61516.77095 110458.4251 152897.1748 54983.74119 78033.25321 49412.5204 Thymine 58927.82868 47705.78072 54090.11279 53798.89162 50605.95161 41077.6891 65656.96241 44397.2317 35521.97331 61286.90116 43499.49317 35279.49341 59480.46558 70816.61606 43569.80142 78371.48256 59195.82001 43407.26599 37617.20804 45950.56576 42049.19024 71011.05922 71994.7307 66953.88306 33899.67484 64848.81797 44378.63545 66788.67092 36314.59774 68459.11539 61014.56477 Nicotinic acid 24833.35098 27375.33289 26616.44323 24951.55585 22539.78135 22335.58873 9544.368808 5442.063347 5421.821841 145854.9329 9660.432178 45870.26803 45688.01811 5534.909132 12314.00555 16424.16318 15258.11938 6885.399268 10161.48841 118127.6827 56826.30575 Lauroylcarnitine 20806.26174 19395.71107 19035.30808 17260.71803 17820.80522 10905.79055 12848.93548 8625.581618 17538.07834 10799.85953 12127.84775 7855.872161 16894.58785 28523.5867 17728.91704 27441.14137 18259.8102 15535.07103 20461.3455 21847.69212 12086.85743 51100.01472 35263.29317 46267.47378 6496.486651 9197.052894 30056.7935 28628.17244 14246.15878 17638.85085 15489.35236 Pantothenate 2579208.049 2512258.965 2429595.068 2376170.62 2237902.075 1485603.882 1142008.558 2974633.209 2109457.442 1379527.108 715651.6689 2229525.439 2835566.496 3325224.37 2989988.311 1752245.975 1240741.273 1188814.454 718650.1848 6988961.892 1500627.517 1711641.107 1700587.59 2946313.391 828096.3287 680022.0302 8310350.735 1142853.442 1197388.635 5081919.861 2706774.101 2-Hydroxypyridine 25627.21616 15130.12474 22908.75787 23283.34035 60141.46104 19858.46168 26908.59034 52424.91903 32184.7061 35318.30844 51725.53285 41006.6361 N-Acetylglycine 34158.48516 35034.76604 34837.90804 34415.87205 32621.99236 65439.04415 19991.43613 112078.0013 37871.5986 30055.8306 130754.9374 60450.08433 41807.78959 20110.50471 25252.01989 13446.53013 22220.91308 24754.37148 65968.56292 25204.32377 71645.82419 13900.32035 42619.38304 18636.02745 45403.97405 49873.75532 18266.87206 10209.69794 Phenylacetylglutamine 37624703.14 37117286.42 35037231.58 36204832.44 34220786.19 23455075.51 48577469.18 48281798.93 28505926.14 39460182.63 58395125.72 64680125.59 27842925.77 32942977.08 18804521.65 25661507.54 19436518.99 30850203.29 19172138.1 18537564.33 39393230.35 41903720.09 17804463.55 56735082.38 51009389.07 13337959.72 26224068.56 40070497.57 31353370.29 27079196.35 23340496.17 Uracil 232524.8069 228236.1523 236536.4735 215636.0418 223282.3599 102795.7384 309322.8615 204964.2299 195469.9796 190477.8267 106222.9196 60185.38587 260476.522 220818.3623 104030.1233 422136.0308 377485.7412 256881.7211 372671.5573 206234.6131 218218.9755 405392.0053 262222.7664 295336.4663 30077.38266 277068.6535 148069.283 255450.1176 175531.9497 300475.0631 262225.6439 Pyroglutamate 6125999.224 6006021.311 5841908.057 5900229.794 5544911.72 4586115.12 6852218.362 7840649.209 5118466.332 5668169.97 7654719.956 8353356.425 6260612.64 6967085.755 3902886.463 4599147.215 4142790.37 5461389.645 4432206.027 4018187.315 5141971.645 6250644.526 4966049.342 8305778.91 6797530.463 3832824.135 4788852.87 7069382.827 5243860.268 4454658.446 4306080.309 Glycocholate 87179.20786 81971.79091 83344.15793 80060.14401 85227.21297 24048.48061 90866.81946 80847.18615 14264.38757 58300.27196 115992.6404 68164.09282 361276.2384 17815.07225 44614.99841 51597.88176 101907.431 134496.1916 105831.6989 38823.89813 93938.55453 77986.6578 112999.6065 135324.7629 30621.37217 47463.4781 219923.1403 90771.13527 101653.2366 50722.61315 18294.02158 6-Hydroxynicotinate 87805.23156 95395.03432 92416.40835 91223.06012 74962.3433 57173.43857 64010.81721 51866.69785 184068.9022 80363.96841 48591.43987 69517.58057 65430.86115 27161.22017 30945.46547 69095.50051 130284.0822 127691.9976 294367.5491 99406.95481 57593.99586 111741.2204 147278.5709 117790.3627 47038.1219 80613.68838 26395.48238 166599.3676 59236.23129 119405.3725 63331.59333 Kynurenic acid 2370285.809 2323819.707 2201937.685 2158442.007 1986967.914 1555900.066 2115332.584 2073376.224 2056122.241 2863113.386 3215872.54 2716595.788 1453928.465 1990831.332 2335046.809 1751723.562 1881326.702 2132890.171 1222910.671 2966052.522 2351320.111 3385235.195 2250996.616 2572156.991 2301837.813 1769393.553 3575539.339 1266091.745 1606654.276 2866859.415 1604159.936 Nicotinamide 166533.6418 148457.0324 169670.6862 162021.6208 135202.7439 188830.2423 75892.61526 47183.9214 95128.55792 83436.66851 46396.30448 35280.62542 49963.91531 195112.7999 171921.1802 114448.0577 104067.7264 120488.6418 58355.54098 1350927.292 240252.0043 125358.5114 124648.4428 69632.13349 43686.77821 92936.44384 268137.2072 142814.4443 82387.81399 64405.8712 151941.7655 Deoxyuridine 473941.9086 429355.1469 433251.4978 409907.9803 382114.4704 927655.2234 262966.7765 1362718.575 422705.6622 282098.6053 130613.4466 1156690.27 57262.50319 129670.9048 144591.0497 129229.8417 347860.5327 457993.2838 54620.51175 1590485.583 106273.0339 229644.5737 125274.0539 272415.6388 1001115.964 654784.5254 94432.54666 128407.2388 202535.2362 113962.7276 735979.6754 5-Hydroxyindole-3-Acetic Acid 319023.5013 310126.0926 297937.1485 288584.4692 282768.7991 88512.90177 178300.5536 213791.982 236147.7307 214176.0065 420160.3685 333211.8103 170286.7707 185843.5698 152919.859 1437353.213 572744.0156 116814.7462 174138.6845 171016.2282 159376.7518 259273.1546 172673.4345 244396.045 258903.1167 381028.6363 203205.5268 186281.8375 1062453.196 162003.7922 288001.5316 N-Acetylglutamate 281149.3077 270466.6574 259900.7321 256357.7684 244317.3495 269675.853 253171.062 324646.5376 227705.1192 388066.6826 499564.405 306169.8123 390981.2942 258521.7781 226084.8445 261761.395 262256.2814 198378.4169 230501.4875 279786.8462 177532.1385 375111.8769 290715.6976 399830.5069 365772.5408 157656.1197 284245.7665 388015.5613 285906.5752 256744.6289 110869.3781 N-Acetylserine 320772.7507 310356.3792 296024.7674 287054.6303 257686.4085 334920.3786 255856.4663 391140.3527 224263.0881 400580.5849 471188.4176 285487.2851 451546.2109 353066.8179 216375.3575 313137.4583 269270.1798 216617.7141 239825.8883 277235.0126 170499.6859 412994.6696 309644.8792 416475.0613 371744.363 205123.0722 311454.7504 438828.2885 323153.5677 277787.5252 139017.9498 N6-(Delta2-Isopentenyl)-Adenine 10371927.98 10247585.8 9852322.349 9432223.738 9125214.032 8507544.019 6058758.007 10902221.82 24439235.06 6098723.412 3591155.433 14043734.12 4822625.857 32054367.72 7702493.495 1820901.207 1404252.579 4942383.515 4722596.514 4789759.922 8759570.805 14482599.04 5209641.396 19588272.83 2579795.389 24779509.85 9273615.819 10364097.41 12575687.09 4883451.224 1753698.148 O-Acetylcarnitine 11518336.68 11425432.06 10905775.24 10547542.9 10127229.46 9606998.123 6804222.066 12336715.47 26877471.35 6846212.328 3838447.939 15611271.26 5346943.971 35994193.52 8614934.639 1968966.129 1535393.153 5487494.586 5321780.971 5392673.521 9967622.479 16334055.25 5801485.348 22207709.65 2855211.535 27442154.93 10499725.6 11576714.87 14257626.22 5284749.913 1980973.017 N-Acetylaspartate 249201.6387 259673.6291 237691.2697 239767.4757 235410.8973 194390.4219 198868.4127 411439.9373 169049.7083 318808.0499 523803.8052 222770.2665 373283.7089 224639.5057 146156.0431 185954.4465 186565.9945 183465.0004 214999.1501 209495.4513 147452.7322 351650.1203 393991.819 404999.7208 324128.9886 160101.0767 245556.6552 460544.8395 366630.5919 237399.9008 89555.96375 S-Carboxymethylcysteine 35617.58685 35694.71075 36175.37427 29141.51884 36887.305 17109.74197 33489.84563 35019.9909 26545.85069 20674.01541 51079.33833 24361.46439 21153.40366 9061.583078 16808.39917 18934.3133 18649.8326 54944.77585 19657.20208 16233.70783 14625.11328 48051.32725 19898.55355 34110.27643 54755.80561 16428.44752 33382.45402 34273.64148 59099.12031 339409.8764 17084.19419 4-Pyridoxic acid 353771.8649 350926.8914 327515.2055 311734.6661 315661.0739 629491.3127 208558.3066 263688.134 208725.3215 669079.1419 193222.5128 465512.728 144748.4568 272289.5384 652547.8675 366185.6672 606742.5003 287425.1716 105469.9302 772461.5711 667969.5289 436380.1935 339157.1791 345736.5894 341295.9526 205811.7289 608890.5433 56123.29048 71943.64415 515298.4285 214880.7223 Xanthurenate 368327.8761 380763.3659 368091.1182 342691.843 345433.2444 655481.4752 204481.4669 310560.5986 195038.8631 700201.3827 230310.0259 473321.7543 152999.7462 300054.0287 631553.5646 407323.0158 604157.5085 297134.527 105777.1702 763527.6935 681706.1996 454166.9499 364355.3691 374117.4967 385019.7245 205429.7364 601918.8287 47339.62067 101217.668 541331.0185 182567.6474 Ureidopropionate 286781.1907 276506.2174 278263.979 274068.4356 265548.9457 170917.3715 252000.0697 328879.7336 192282.6021 241488.9831 396552.6317 236992.0898 305415.3087 348211.3294 109014.3238 304136.5009 238095.2884 238499.9311 276009.607 236393.2797 190612.3076 396904.1336 234737.7289 355393.0529 329732.8662 231181.9456 312541.1483 423610.1902 253834.8025 226740.6811 221350.5653 Aniline-2-Sulfonate 63504.6324 6281.531099 Orotate 14495.67057 14873.25396 14755.13006 16044.74853 16581.61741 14683.74022 16448.37848 9599.396521 16784.38335 21210.97896 7184.988119 10202.71945 10051.83389 11855.83824 20338.49391 18741.57445 24902.78593 18302.11302 17666.06008 14319.25339 22678.80583 11752.74304 15569.29837 16130.4684 12601.74611 16696.37021 12838.92221 8511.041945 13864.92008 19790.78255 15451.516 Riboflavin 590730.6889 583318.7944 513493.0908 490190.1671 432972.229 222452.7573 1397284.626 688186.0454 530344.7061 400633.6516 30834.23136 73799.78372 91465.93036 1072643.014 952447.4524 179349.2284 402031.7892 194993.9134 354608.3436 1589659.676 243910.4677 257244.5047 69933.83949 297265.8913 107907.0999 84987.18321 1771354.83 71621.57552 101986.936 1113032.676 1840520.471 N-Acetylasparagine 173995.0383 194455.8008 179541.1775 168120.1107 169375.675 90350.33616 225065.0688 240370.1789 83842.64294 148762.9797 144601.4931 30701.88121 348394.4619 238482.9357 129274.0194 296948.1702 173684.8172 91390.82683 75260.64943 215432.6106 87710.53075 452094.0815 100152.088 106813.971 246620.2907 161734.9921 257184.9148 257710.3797 192778.0342 217944.3175 83015.9174 Xanthine 726677.043 681207.2515 705564.4997 694981.0601 645374.4538 276069.8965 685085.5626 498869.6407 550932.4592 340853.5231 463225.4749 314373.7122 377659.6732 844679.1796 392990.7539 1159845.943 659788.4486 593322.927 872617.9203 626008.7788 1108422.638 1093743.882 771952.9046 494528.0529 449201.7958 434607.3658 1178104.73 1734108.932 551361.1549 876187.2067 664765.8885 Sepiapterin 26850.64643 18742.51481 8613.788074 8245.82158 12345.06377 11145.54963 9322.12196 6167.479515 8494.485899 19025.24818 7174.554625 Succinate 37097.34101 36372.77218 39176.68276 38010.52186 35318.12274 18515.0288 38118.17378 33570.67528 54039.44005 22246.60789 35158.13293 42704.01911 30757.27262 47129.37844 27596.96556 48214.24669 30185.70514 25966.57647 41807.86621 42851.52936 33139.97549 68126.30579 34683.91892 36182.61738 32452.66962 40847.89804 36055.01603 59808.20289 39559.27509 29630.87955 35385.28381 Hypoxanthine 4002023.721 4142911.627 3890593.806 3841355.331 3668440.734 1859009.968 4113081.755 4318417.681 2345383.114 1889567.043 2270272.602 1649169.456 2302154.854 6849948.281 2744058.465 6535593.111 2496824.872 2985176.751 5180824.318 5778801.551 4602598.908 10379413.99 2996239.978 4237182.563 1974680.253 2065081.107 3948060.813 6934367.458 2851030.208 3147011.588 4525087.857 1-Methyluric Acid 1466006.299 1532847.359 1421738.426 1391409.734 1344295.839 1853030.695 430444.2771 3746807.116 453637.39 229135.324 1108979.082 1782831.233 1191176.271 1343357.291 997285.7596 1111770.302 619735.098 1479393.789 485920.7274 1580059.624 2261710.904 875325.7442 1212443.051 1517342.874 2523575.987 1437981.823 381289.5254 661079.9898 3972503.466 438137.8479 2059529.106 3,4-Dihydroxybenzoate 9930.759376 9575.376359 10847.73041 11098.09721 7552.942121 9128.005152 5184.477209 3614.626156 10098.77928 33619.5091 18909.50866 10651.35276 7754.515846 16824.22316 6694.974725 39054.82495 24601.49421 3691.222435 34175.13102 6265.751173 10485.34815 11321.23841 Cotinine N-oxide 87218.79834 74992.36873 82416.76209 86370.69267 69178.18388 84773.83134 49161.94073 149852.7001 39186.12947 43722.81698 576317.3844 24873.08932 23641.37647 131860.137 71567.27772 3-Amino-4-Hydroxybenzoate 219389.7378 212188.5739 198554.1787 192576.5624 199149.623 721575.0026 90728.43343 296930.5453 77127.07566 295110.9883 258368.8219 465508.0738 222225.6244 234691.254 71404.838 133412.5698 204894.5374 61559.31773 132176.4048 177965.0103 188382.9718 291576.9487 287251.0436 266535.9325 227408.8271 69318.53574 464205.4572 88654.25479 142337.627 255194.1887 88211.99961 Methylthioadenosine 112206.1047 123656.359 118007.201 132020.4873 130755.2837 50811.60236 798467.1661 107231.7222 484990.6646 83077.94502 92482.67903 214286.063 74093.65886 333050.032 205870.2886 480727.6707 214437.8092 593811.2063 330067.0715 98542.70675 831539.3532 216406.6342 88369.48703 78107.98415 196771.6757 562295.212 272864.4498 486978.3648 107712.5664 98853.01669 352790.415 Inosine 29965.866 35793.6355 28804.35527 36933.57429 32190.83031 15131.16604 43308.28562 26950.82283 12292.64086 23364.42257 7900.643016 5502.34345 32555.76732 59504.97804 14384.65888 63871.00984 14388.34584 12435.938 62446.58885 13391.02147 36308.96355 31790.27646 15616.84834 18063.31046 23865.50673 15734.05383 28056.07636 53422.96168 57473.36953 30840.74539 61022.8319 Xanthosine 124972.5188 122303.7113 115351.5693 118596.5899 108560.3177 62329.04822 117111.6866 143985.3878 90963.00453 100931.2841 150706.939 110347.0104 132717.404 118310.6815 73092.74322 125838.282 98830.11602 81945.85239 112587.9085 108369.1362 112977.3717 106389.9028 191776.9412 128952.9353 184542.1275 109025.1328 119302.6325 148850.9042 208292.355 98005.45816 93059.15561 Cotinine 2488.284916 9175.072911 23300.39477 6070.31719 4018.110604 22897.58387 Fucose 21770.01895 19488.39686 121581.181 Pterin 120913.3744 113069.2605 127732.7603 115603.279 110598.0481 60503.62752 78286.84841 85323.46509 131452.512 139929.1967 64327.99842 101262.2337 73406.67151 94666.16597 86314.24381 72279.76484 203936.3206 109062.2581 146530.7458 106530.8979 101390.3842 125979.2185 140952.5267 90126.29641 200508.5741 78495.01214 244802.7876 254068.2842 267432.5449 116903.1953 72568.60676 3-Nitro-L-Tyrosine 2274702.256 2189368.536 2176636.343 2206248.654 2086282.892 1265334.238 2448923.898 2226634.015 2004993.285 1689228.774 3293390.77 2093088.723 3031782.951 2187864.323 1613437.77 2329992.369 1903417.344 1754098.037 2319485.846 2023961.706 1807502.118 2842863.554 2731122.276 2461789.939 2361681.544 1948886.207 2121390.499 3168826.499 2538814.382 1933515.219 1835823.997 5'-Deoxyadenosine 1431738.371 1441099.48 1388917.672 1454876.761 1344897.255 861073.0745 1663237.397 1384280.806 1344136.834 1215162.883 2142575.349 1333071.788 1775393.229 1296138.924 1060675.536 1533457.867 1126322.363 993852.9882 1503949.872 1231686.672 1233018.365 1663441.574 1933800.494 1772689.58 1716691.141 1153367.157 1461216.249 1991128.691 1742198.736 1234116.998 1150974.725 Folate 8752.928561 5714.187692 Deoxyguanosine 10139.45759 6814.958928 24237.84188 29095.66508 18795.5076 19354.72836 8301.724636 11679.01167 23928.27366 26648.6858 D/L N-Acetylgalactosamine / D/L N-Acetylglucosamine / D/L N-Acetylmannosamine 694528.371 673678.7042 688964.5239 661821.826 673092.626 495330.5971 857258.5794 647047.4611 464824.6312 524135.7865 922279.3093 516337.9443 982542.6821 623602.0314 624369.9846 782610.6257 594908.4413 661147.5751 701083.2927 429759.8698 542399.0362 1114571.663 779649.8932 783465.9081 541454.0959 576281.3317 719222.3438 1159624.072 689408.6424 716163.8885 492851.7362 Uric acid 16702333.33 16043589.66 16082764.19 15500031.01 14694547.64 20330198.46 13630861.13 20466598.93 19500486.11 18162911.07 20617336.89 19098057.11 23368452.61 20675317.03 18282598.39 16367557.91 18631254.87 13641087.51 18379192.21 20303888.22 14835458.81 17968804.82 23084600.86 16669174.95 21747063.14 9534919.08 16034477.06 18666661.95 20083687.21 17382045.51 10578601.8 Allantoin 68867.71817 63240.37122 62133.17581 56260.40455 51978.82533 74947.84951 51486.63013 87337.19377 80943.98571 75232.87665 82575.65545 78270.5456 83950.45526 74777.01328 68603.63267 64886.46506 77470.53318 48671.01999 64117.83856 75341.36413 53267.99204 71020.79812 85802.5512 64514.97158 84278.03309 40325.96858 68522.10254 71712.50988 76765.14785 67702.64133 36347.12037 Glutarylcarnitine 1262346.528 1139930.391 1199831.015 1213161.041 1099895.941 976364.7027 864978.1777 1210339.537 1064949.837 1243127.093 2570832.535 1161531.676 1473076.067 894205.6661 891027.9045 1147179.542 911505.524 1172305.551 643022.1726 1237860.951 846103.2975 1287141.388 1685755.422 1924003.021 1006526.177 710723.4825 1139204.184 1453373.236 1383419.054 1207050.655 1050356.668 L-Phenylalanine 655079.9536 647452.0293 616178.8999 617385.0511 592874.6189 908900.2869 747513.429 1751370.336 443858.8292 549939.1431 630782.7429 423555.7461 835626.5666 1014822.408 544154.3767 1058954.746 868775.9315 584500.5767 586466.147 535685.5109 495848.1912 591018.623 992705.032 493702.44 1702858.466 693246.8934 637533.1031 886631.6211 585995.7591 610682.2666 463233.1209 Deoxyadenosine L-Leucine 326643.3429 328063.3532 338066.4445 337541.3758 353593.9929 1098793.115 557947.5455 730842.2467 136587.4274 689600.3857 145358.2822 185900.428 667355.4973 1537542.037 168134.9979 302430.215 201132.32 209374.5428 418045.4325 612338.4685 124753.8565 508326.553 939831.0656 259816.325 957871.3403 277099.4307 256691.7261 301689.009 218872.8276 151019.4931 274945.6544 Kynurenine 315153.2044 295895.0263 309424.4835 311352.0306 289120.2224 371587.366 423246.9926 377064.3327 93464.50819 505607.2831 164454.2721 173476.2496 311777.0401 491620.834 113897.8743 336295.419 113393.6804 241252.5465 168942.727 427314.6996 119153.5857 112812.86 488491.444 272074.9603 271005.5134 531371.2923 157316.8653 462211.2826 236112.3698 124481.0171 149338.375 Malate Dopamine 66773.14729 69958.03935 78163.35839 78462.02348 67167.1419 80545.47961 83207.85665 71898.00748 14889.99521 125721.5346 39059.09076 53542.68764 74789.96393 86289.29907 39923.5714 62313.3161 57089.93658 7873.719511 20591.45147 93541.93072 11595.66679 16655.04372 123850.0871 70975.38218 69606.64038 150955.5604 24941.49572 96761.02021 89308.13326 9493.17419 28101.27485 L-Isoleucine Biopterin 114254.9713 111868.981 111202.553 114939.199 120401.4818 107569.0579 106067.3062 141131.2459 108098.1788 162479.2407 88967.0135 118214.5981 227423.2531 141861.84 71472.44571 85429.56587 125477.4395 92333.47177 152473.8161 150611.6204 58472.73075 162182.7822 120860.2673 173591.0759 174120.5026 82217.29434 101063.3958 214101.0217 150156.5629 60928.28966 86589.3396 Guanosine 30884.66528 33079.76683 30454.17798 31698.87336 29462.58245 21864.50843 28739.4367 26558.50833 19534.66066 30713.01931 17086.44559 11733.88565 46183.0004 44858.3338 18529.21128 57003.24254 14852.54611 25232.04493 39928.30183 21424.96935 34048.44544 30583.08442 32036.87784 23246.14541 22812.61629 23102.03234 31494.13578 40496.1616 59834.883 27714.89802 22213.841 Tryptamine 582806.6663 588604.312 632468.6731 565283.954 527253.7374 543166.557 620361.8219 334939.0094 454776.8123 614881.0375 562174.5893 356744.4373 404458.8845 452381.6387 474985.2653 1382157.392 746214.3541 425991.0982 620512.1073 451478.4943 194173.6845 499850.3585 817494.0079 585286.8736 792926.9623 973067.4436 650313.4134 811861.509 719045.3924 308073.8725 417967.5183 Gluconate 5528.330801 812.0275089 4866.97735 1419.737861 5923.332164 5517.232652 2000.500751 2435.290058 6847.811892 3617.278989 4643.849014 11370.8589 1297.821382 6455.69988 2244.970587 3551.878689 Adenosine 887466.8154 906475.3468 850803.3204 830007.2794 770004.7743 626947.4637 513557.9311 462329.4218 915516.6828 1080621.829 1084147.551 555186.7535 1276590.31 1151242.132 764328.4087 1300460.792 899187.801 1011991.691 412249.3176 736634.3093 841654.8077 1312890.671 1367484.498 1259709.776 677542.0269 450253.7277 1145496.974 1349033.925 1406472.009 790146.881 98132.56399 trans-3-hydroxycotinine 277193.2588 270219.7119 276083.5908 260848.2992 238431.385 621931.15 5809705.967 Tryptophan 177250.5447 162583.3576 170601.0157 158905.9275 165568.757 178418.2252 181575.4747 19787.51919 153312.258 250617.8104 176350.6268 105530.035 142335.6905 187665.2161 139625.679 229501.7905 159880.4078 174384.9989 110977.312 57498.11575 158582.8119 285134.3434 166710.2239 190210.8194 115767.2253 233529.2973 85618.96374 55579.9355 204796.1943 Dihydrobiopterin 410061.689 463005.9713 412252.9669 406544.4118 381767.7992 290864.2919 197214.3603 194231.2289 290504.1542 468019.862 578051.0875 395462.0377 702246.4331 478410.9274 290000.4644 299583.8112 433113.7553 302477.0035 352450.6912 248748.6487 212692.2783 459709.3905 650099.8951 627921.5861 545852.5004 190270.5346 286763.0513 1023622.272 489840.7527 238306.5405 142726.6746 2-Deoxy-D-Glucose 415266.1834 449125.8941 421154.2328 407663.5582 406323.2211 200090.4954 157829.177 261152.3165 210934.8445 405817.4526 1194629.971 1641507.611 393224.7536 308203.881 279934.7015 241378.5831 267226.7046 439443.1159 226830.9612 208467.0457 123304.1668 191577.6951 264672.315 181789.2424 116491.9669 134875.1296 154796.6103 394299.6478 481536.7516 196939.0164 150009.656 Galactitol 919730.7704 939783.8136 896038.5306 894699.9681 857658.4669 489726.6122 380559.2686 432153.1278 358871.969 821040.1004 2423996.831 2649676.442 740922.8448 753400.7118 539032.0434 646714.4884 537406.7857 835077.6627 340936.1436 413943.9758 279232.8948 434088.831 551291.7825 337393.4797 433015.9244 303868.4268 316355.0548 838798.9151 1271488.573 402218.1766 336275.7165 Phenylethanolamine 57381.34821 49072.79613 57280.76432 48665.0222 46074.45346 28375.26868 30061.59903 63710.23773 34738.01119 40542.29103 64477.43469 30157.90979 32006.35839 19714.39882 39874.1521 28881.20796 17591.12741 25820.36671 28603.46558 51737.9204 42902.4697 22361.03374 14303.46668 29137.88866 52307.93164 60550.13243 52149.14804 2-Phosphoglycerate 45217.47246 19419.10585 Glucose 72218.19261 70131.76004 70051.98546 69045.41721 64008.28033 789900.5806 17001.57807 93887.44904 18112.49862 24615.21313 29397.43763 39929.02414 29083.86945 406782.7903 43916.41865 46729.51732 20718.55374 45657.72496 21914.60656 83212.04404 34333.23826 38201.5251 23925.06004 39403.35425 115597.9113 56444.90126 25066.38726 28980.80252 74205.26778 31712.23594 10947.44762 L-Methionine 358225.6881 365049.7151 326525.0248 300370.2471 278293.4724 873656.1645 332239.6402 245865.9713 152922.9612 312401.4183 402448.5523 224707.9447 260479.603 653005.0204 267617.6388 398341.2399 279072.7496 168396.4492 202255.9799 205692.6907 195229.9361 394775.0299 388910.5572 259527.0728 348165.9164 149337.0364 229785.2083 411882.73 302671.8892 204527.9182 63947.57613 Phenylglycine 9475.101257 3-Methoxytyramine 73296.38598 79119.86507 70987.9885 67434.0638 59634.83683 377546.8394 251946.7564 31955.57644 85495.24879 322838.7717 65280.75564 Deoxycarnitine 539546.3886 525905.552 537154.5125 534085.6659 505232.9101 481227.683 385990.8351 401274.4785 2404199.849 486473.988 279473.0581 1215452.829 447218.1618 445265.7234 361131.0639 235222.5642 404354.2484 461197.6556 404140.0501 300173.9994 209116.5433 547103.4991 321993.8345 362788.7258 299625.9013 1317322.824 306328.1412 590738.0938 405610.1606 199407.0764 728257.4133 Galacturonate / Glucuronate 51852.21907 44920.32714 47909.23589 53275.99399 42406.95988 26954.2201 60640.24985 58229.29044 24617.49883 41985.37932 75548.83427 38358.67943 78183.0176 86564.24288 46059.74535 51486.34797 50302.61744 24744.11699 67969.72053 46409.003 39436.11045 54348.92333 101030.204 58566.01362 58465.06675 14306.02143 69657.90996 44911.73966 46698.80475 48454.25947 26078.89604 3-Hydroxybenzaldehyde 26403.72342 23789.87665 25359.70189 23709.98214 24751.50977 44753.41726 42562.07258 28830.41268 26277.42046 40400.36938 15328.95059 45919.26457 60395.72628 25005.2327 40097.51067 21165.23802 16890.68825 34024.77079 32806.32148 38575.07573 24551.14505 42191.20515 41630.24515 37457.37491 10004.42642 36710.71099 32778.82383 31497.59513 36568.19181 17241.28882 Sorbate Inosine Monophosphate 5090.744347 5102.965832 4488.93988 4492.653396 4092.583877 297913.1517 134438.32 Trigonelline 13993933.31 14360405.5 13227535.38 13082741.28 12383291.45 53455865.87 6329262.019 43629708.1 6728780.621 8390280.611 5550875.89 20261693.23 2222788.389 27627108.55 2335747.147 11474607.09 8327007.9 32114465.79 4657638.364 56067553.85 8813539.23 5573507.219 8346557.19 6036999.782 30400003.35 24009425.75 3822210.289 5891984.941 15967101.95 5973177.319 48699540.15 Ectoine 316152.1663 296652.5118 303709.9772 282551.4272 274908.9313 272452.002 669947.5089 560024.9441 159110.6284 194210.8472 548093.8063 183416.7641 770899.8219 287350.6724 249448.9342 898120.8163 191227.6731 704839.1219 114977.1222 286001.0174 936168.4225 531141.3343 255722.714 317887.2403 1574596.284 224492.714 788269.6153 100051.1151 206469.7676 261300.1106 185479.8896 7-Methylguanine 2919375.638 3021801.637 2813075.189 2807385.036 2663150.994 1711006.708 5875157.195 2787219.843 1275132.003 2455141.516 2488087.538 1864023.136 3449523.142 4909779.338 3479593.454 5787417.282 2492786.85 2408472.327 6921252.548 2425992.688 4289739.984 4573240.944 7019985.084 2617228.221 3893822.478 1447369.401 6196611.709 4101277.289 5719123.063 4731307.498 1957761.16 3-Methoxytyrosine Pipecolate 670387.2286 684636.7947 644351.9592 631779.5257 600711.3868 1066712.109 245664.9204 289244.5274 1414204.131 179074.7806 152880.2479 942005.5944 106816.9413 316657.2371 238390.6944 123225.619 566775.2973 164298.2896 91903.83833 862229.96 123548.1108 270019.3844 116644.0164 128333.278 126829.0097 4069769.498 85847.58131 2491089.51 127123.4189 135567.9249 170659.9134 Betaine / L-Valine/ Norvaline 9047960.776 9203144.428 8502643.551 8501530.614 7938119.529 33271072.16 16426015.72 12498530.48 4394773.965 9398456.69 7426568.289 3410334.171 7012914.494 19351888.52 10403148.03 13988636.05 13241916.75 8820733.586 5857486.943 8783465.435 6551624.889 6602254.629 8315973.995 8229583.1 4307189.292 11196871.23 12850781.46 14237978.58 8914412.035 8930646.572 3844863.983 Hydroxykynurenine 49193.21249 50479.78236 47741.62428 43834.13892 43437.10725 69907.59812 48767.03811 34017.37112 17549.78342 36103.94503 74008.5063 27339.85199 43426.98649 38865.00981 47598.29295 130340.9262 34862.62398 22551.52555 33354.94198 35863.49653 39635.0483 29608.74597 77934.86984 48000.27514 31506.12329 64447.01889 48594.56473 59790.92797 51482.23203 52922.0349 29439.2636 Guanine 274139.6177 271534.9924 260785.6637 235149.2647 240753.0432 142958.1065 250818.6875 272014.7165 150863.3315 126989.8956 115618.8767 107944.6973 101502.0854 436929.8389 206258.538 488279.2412 191982.2779 303338.2247 497256.4363 391984.952 439207.8355 553996.0794 331282.3737 160884.0764 260583.2242 147747.8184 290786.1099 204999.4116 394814.126 271264.5254 504236.6625 Adenine 57742.68864 56327.75149 53748.90298 56626.08586 49081.743 25836.47861 114424.7399 50252.89883 53396.7394 36933.62557 28755.02401 41769.89691 29855.04777 56667.85297 106463.0568 60072.42925 38005.57278 66101.07343 131564.0215 49471.99012 86670.17652 73113.9497 62023.89705 18670.04214 139800.5894 37419.66652 62782.05855 60956.09304 68102.44388 79034.49382 164407.009 Aminocaproate 947192.8512 998284.0736 937422.4846 914877.934 848189.3594 1134627.506 1232286.909 452730.3667 476217.0292 1444702.708 759584.2378 518710.1695 511243.4745 858367.1567 1088507.427 1919025.276 1501693.422 784963.9003 636735.504 665125.9116 661442.6638 795320.1078 1587744.735 713458.2034 1260005.034 1116791.528 1302678.404 1464808.574 660712.341 845311.4476 554105.2207 L-Tyrosine 2219576.641 2203149.072 2091265.798 2061221.579 1980650.551 2659950.487 2554992.908 1022934.528 1106344.27 3234601.09 1594090.316 1148782.187 1132961.255 2026615.225 2570273.764 4193143.551 3490717.699 1797796.417 1500998.2 1561238.247 1476902.565 1780974.593 3700510.174 1667503.679 2713214.381 2608837.93 2978618.117 3516564.164 1588233.283 1983196.934 1357218.463 L-Tryptophanamide 4712.003887 4071.899933 4591.721477 6331.574108 2117.6652 2864.90651 4983.551083 7065.759418 3213.583551 5617.226716 6968.861847 7572.855256 5915.081041 8545.763671 7336.562886 6717.944469 7895.278728 4830.231922 4679.345951 7445.763603 7689.115561 3365.594051 6848.083872 1415.284949 4489.404759 7014.477936 N-Methylglutamate 143304.5533 136021.9174 128582.2031 111247.4768 122535.4355 1055952.21 42500.8201 93393.58182 462058.396 98212.77973 141379.5159 290825.5641 46964.98938 20844.04905 133322.428 347967.2027 L-Proline 403008.3234 381243.2924 389844.5416 359207.8468 323254.8114 926399.3159 272595.463 652564.7447 432925.162 212371.6064 278632.3747 546634.8873 174027.7197 510687.6607 254256.1426 258683.4282 271999.1986 532134.9761 168159.7947 143780.1557 344917.4719 200640.1035 164123.6517 669692.9956 527612.0592 144384.6972 394858.1262 223530.308 158221.0176 820098.2516 Cyclic AMP 273697.829 272819.4492 258422.0741 251983.039 229116.1337 97186.82331 221316.9512 292385.5839 195639.3791 198634.787 387486.3008 336192.7118 374716.9495 210761.2604 204606.2749 265416.4238 230211.6649 211273.7731 233018.3279 266744.7267 233620.6631 236206.1917 302115.2602 443931.9799 306793.9586 218984.2955 208640.7177 375179.7704 320075.0145 183638.4018 199640.9901 Sucrose / Trehalose / Lactose 557808.9401 576762.6946 569990.728 568069.9405 570315.6342 170324.4738 296498.0369 790578.124 255855.7725 209272.8454 591613.7781 141913.2134 447179.7963 475939.4319 357732.0932 276189.4714 430300.8704 224445.6102 667709.5749 277886.6545 156387.863 238818.4152 169821.4119 407412.3449 538787.6539 471506.5782 277879.2839 228376.0852 726842.6147 253992.1454 208159.3196 Dimethylglycine 419174.8568 469115.0982 425114.4305 395418.7838 345130.4864 1061328.216 430128.2999 593122.6139 262612.9233 476899.7309 307917.0077 232995.9392 174943.5278 401367.7978 371251.85 404745.1105 386001.0313 189772.9388 230136.2836 204750.6922 261612.0125 274664.0179 582550.119 280375.2863 509066.817 724461.2922 317195.6935 930705.7338 411990.9272 571687.5753 221304.8807 Choline 12643655.38 12548495.7 11820889.91 11371132.8 10825645.78 47301188.15 11616600.54 8560963.591 4949213.209 13425885.65 12817213.64 2759481.612 7627825.94 11395864.04 8676006.553 15365774.25 13416638.48 5628719.027 5454147.076 9916660.532 3678583.748 14522018.3 12802312.64 10641173.43 8227631.273 14848502.46 15737553.66 20478538.38 7687864.757 12582230.32 3937365.092 Taurine 554239.4206 516103.3357 512325.297 510268.1012 495021.3764 1647495.849 256046.7778 250944.4906 1428044.859 308590.4684 429127.1033 223680.2482 533808.851 373984.4282 309779.2686 747593.8846 223894.2771 1227803.076 869275.3927 206019.0587 203161.9843 264310.5857 239130.7119 420712.164 182653.7794 130796.2881 222250.4907 1059027.6 322182.9927 545571.3161 448068.3682 4-Imidazoleacetate 308239.078 303338.8836 295822.8748 277303.9824 271474.4694 108347.4354 223145.5151 266405.2165 405361.2499 248697.0764 269263.6049 273903.9757 225740.0469 269832.4662 688725.2613 291487.2472 983072.6729 625892.031 155187.6319 235091.031 246848.0419 239584.9977 398020.3296 207057.1908 362073.8509 221884.4412 433462.6173 286653.8332 260989.9702 111144.4468 203086.5407 L-Cysteine 5869.519361 8487.381612 17812.89851 12718.48823 10854.46585 13824.24657 6737.077872 4876.675484 7556.21542 7035.518796 trans-4-hrdroxy-L-proline Sarcosine 187997.5322 162794.0146 185339.1608 167342.4101 157771.6403 319450.1373 91023.46312 224752.7698 79851.91697 35650.4936 24678.44177 27119.43045 307714.6258 193032.7064 448047.7299 305995.5789 225192.1699 196078.1688 190726.703 9092.425482 63961.77208 199602.1363 69450.53543 47964.98681 52075.28648 29250.14962 733529.2208 45205.5779 28170.93267 95006.49023 58161.82428 Aminoadipate 184776.9924 172612.9592 188567.287 175056.261 180237.6917 363103.4275 308757.5528 113094.24 161622.777 500321.0046 120000.7746 145734.039 153487.6927 245296.5664 307615.6585 204922.2842 317224.0564 250510.3739 140832.7867 278497.2237 107889.8925 209337.1578 282680.4415 205106.8651 223610.5865 115242.9291 267044.2741 140461.2111 149065.774 144684.3571 118000.3941 Aminoisobutanoate / 2-Aminoisobutyrate / Gamma-aminobutyrate 256259.02 272095.9442 226213.7951 228510.864 239459.0571 210048.9297 142122.5605 164111.2735 108725.8235 755254.1208 218888.4424 204468.0186 154359.2276 522751.3667 200653.4382 87784.88862 84423.53868 459471.9001 137786.0383 149715.7947 128707.8798 500016.8259 349749.0419 243219.7393 425227.1774 159035.8765 197270.3261 325368.2473 240296.0333 122784.8497 139160.8714 Creatine 118289867.7 114980491.8 117006786 113590242.4 113424355.7 67464435.4 109531039.7 119778247.9 129230905.8 104098414.6 170771114 106908830.1 130454749.2 107100884.2 98595441.2 110144558.8 96225599.19 141901823.4 112770999.7 105291131.8 127940988 113233206.9 133641482.3 126961692.1 119260954.4 109124059.7 107548223 119009093.7 129490873.1 101482376.5 110061818.6 Serotonin Creatinine 123979831.3 120792836.6 121937854 118284769.9 117673708.6 83757413.27 126186740.8 119501161.9 116496576.4 114970154.8 166652498.2 112390879.4 134216767.2 110939607.9 104843984.4 117495515.7 104243565.1 110646082.8 117201087.2 119354033 116088374.2 134283487.3 142306140.3 137852094.3 128037839.5 105955810.7 117065712.5 128061594.4 126881842.5 108662552.5 108751114.1 Raffinose 19521.50955 12094.50639 32693.27763 29484.47667 18504.19896 59617.75244 19774.90849 37243.36848 18935.12046 16446.81614 25007.06356 11748.44968 23251.22716 29192.99438 50884.78038 17410.01959 11287.61219 19617.68747 27948.84381 18099.61985 33764.37705 7472.298043 36238.72763 59761.51038 53944.11688 N-Methyl-D-aspartic acid 226325.7132 177834.0206 170911.4116 170936.5464 181535.189 118749.7482 268971.0104 126610.1816 212528.7472 149894.7496 117910.0814 164511.8714 194427.6883 153799.7961 177493.2395 192740.3512 98968.56528 344494.6453 195304.258 151496.7421 94562.79299 222641.6879 249756.2302 108257.2483 111443.7307 145113.9696 122759.4991 211490.3017 146308.9261 180205.3904 271673.1692 L-Glutamic Acid 175036.5547 146362.8635 124031.2791 129611.599 142126.4818 115206.3596 264747.5955 123430.692 204990.1442 145711.0334 114959.3481 159709.3442 190264.3792 150060.0586 173901.3053 186745.5701 97015.39329 316041.738 192518.846 149204.1302 91882.13402 219135.2047 244828.5608 105782.7727 107331.7359 141149.0233 118229.4746 207975.723 144871.4957 177646.4951 266388.2502 5-Hydroxytryptophan 4748.092363 2565.248492 4666.713632 3041.23773 1110.748779 3183.164353 6991.519388 4836.375878 7699.107136 5010.021368 6778.861292 6223.870238 3517.532071 3163.187249 1460.124034 6097.308986 4728.640024 3411.326444 4621.879531 5436.233247 1838.045405 3766.527675 Alanine / D-Alanine 22523.70207 19582.11484 19922.5903 20419.24232 20983.93709 34024.03164 10565.11217 25335.55125 9040.77896 28508.50967 16455.73245 9213.684184 17623.62004 50730.59637 12306.32396 51638.35197 30557.49504 9013.371452 10038.0125 11230.91439 9187.735338 18427.71478 18602.63302 5581.965583 14196.42862 46120.84932 17115.62982 39631.26462 24169.94224 14093.06325 5249.014711 Carnitine 7858193.079 7391657.315 7546435.099 7024814.786 6565652.579 2576784.794 8217008.677 3628676.063 32965941.95 3567490.339 3734244.285 12474088.2 3505364.046 12467127.18 7118292.596 1783323.653 1462432.028 3802321.885 4805169.49 4952858.493 8469982.355 6153795.883 4473025.946 6118385.716 1469070.612 16951309.56 8653005.251 7769827.879 9909029.265 3531931.671 1972775.953 cis-4-hydroxy-D-proline 51027.4946 51752.03063 36242.7708 48636.78172 33953.65625 117299.8552 67707.93405 20770.39756 34360.0482 55041.23186 35683.64563 155538.5517 3533.216243 20713.59386 51865.18949 37272.62875 1855.116552 33323.10383 20191.90025 26674.35165 23139.85896 27560.85675 100639.1257 149741.6696 115536.5599 83646.64493 9405.877718 Octopamine 1-Aminocyclopropanecarboxylate 661364.7517 640244.7373 618638.8104 561377.8498 550340.5635 1490208.551 615089.6294 429656.576 279772.1048 1845568.167 368699.2844 121424.2402 287276.5108 759896.0101 776490.7954 1675810.866 880789.8634 323185.2988 131128.1894 259211.7244 321316.7095 701835.6235 467505.7786 559272.8677 441519.1646 1381817.643 629235.0809 737157.637 428549.6124 450961.9369 165798.0534 L-Threonine / Homoserine / Allothreonine 3263931.412 3180636.003 3120232.064 2958503.183 2880960.656 8076770.895 3238750.28 2422176.973 1530575.952 9796613.95 2028676.1 591038.5838 1507577.544 3959707.295 3959755.796 8493885.101 4518628.615 1681847.979 734889.0962 1315666.591 1748531.117 3628087.909 2567556.647 2870577.128 2229249.052 7574314.899 3226132.722 3943865.323 2294908.653 2332975.539 889684.5183 1-Methyladenosine 3175303.366 3219887.993 3032812.733 2944348.408 2864598.315 1748691.533 3857987.456 2840530.804 2742517.066 2602394.792 5095154.216 2874113.557 4235703.885 2431001.39 2586089.571 4063948.945 2602180.29 2898132.113 3017146.04 1532888.938 2648818.234 3782227.228 3698845.969 3385114.361 4199516.159 2742938.551 2224993.246 4842215.028 4402993.341 2558403.048 2734019.115 5-aminolevulinic acid 45080.3195 40163.81718 45497.33837 38798.37913 44713.75271 35562.47606 15366.93344 47653.22224 18742.95851 38118.26396 31311.50751 27357.74611 37498.08368 5942.028115 52708.62472 21623.48928 27781.9054 43318.49263 39474.777 75994.37827 46195.85156 56867.41342 26203.48777 14565.60705 101102.9892 19471.9964 5-Methylcytosine 189234.0074 236297.094 158600.1596 161443.8211 223081.7496 79666.01939 218754.946 171551.9204 151570.2779 233692.2851 312105.8152 108480.4172 265246.0027 246870.0357 157338.2674 261586.9867 170752.4266 170092.9932 168101.3522 94071.73945 138099.4954 214970.28 205565.2429 196427.0502 281697.6699 101125.3782 189327.388 265650.0883 193560.9499 139218.0673 145085.2433 N-Alpha-Acetyllysine 368651.1986 363367.7647 353003.5438 317976.9004 309390.8185 136823.6909 529892.6428 420350.3029 202906.2639 204809.8753 295135.8384 107294.4708 615436.9551 431352.9707 309503.843 570925.1771 282064.338 250123.957 225361.0775 641320.2532 168260.3671 540549.9737 259366.0443 252884.3856 482912.8118 139580.6799 577657.2928 202308.0706 184699.0211 369580.1928 259192.6632 Pro-Gly 293497.3417 276989.8483 257105.282 258700.9922 250649.5629 182905.2509 193098.6927 102924.1483 162449.9156 95503.3819 123662.9077 131448.8278 177703.924 250820.7231 191385.9413 387677.5793 131195.9314 378265.7477 167245.1475 215671.0821 277791.4358 336869.1509 185573.1979 258199.7175 153837.2005 147805.3719 220035.5842 477114.3123 352547.872 321461.5899 98983.30883 Glutamine 4532140.232 4413578.2 4293649.161 4080015.368 3968221.957 3828032.137 4490302.394 3372992.536 1986436.935 6607072.932 4684179.688 1555217.818 3957884.281 5624984.52 4660056.823 9518608.365 5900032.568 3209855.493 1798934.247 2827750.924 2622137.496 4007050.651 5482291.235 4996202.287 3647909.774 6480255.517 4662239.907 7687422.593 4406388.397 3356013.153 1758715.299 Adrenaline(Epinephrine) 10030.53902 15329.9795 12641.68522 12340.32467 13933.14284 5385.546014 11980.22062 10297.3712 15858.02949 11503.67879 15918.627 12219.54734 11363.79159 12007.34312 11570.07015 9894.434774 10908.62978 12638.73452 11086.87296 14870.79301 8038.205282 9176.026052 15900.22502 12089.4178 12860.78274 8136.719321 14363.85784 11006.56371 10396.96094 13017.33481 7575.250847 1-Methylnicotinamide 94505.18492 97428.63671 111470.2914 89101.70269 90968.29868 30524.61257 86623.98814 108930.1351 98412.76346 98686.00001 72799.31953 53151.50519 118960.1345 111994.1832 93782.02082 148023.9638 118912.6349 91529.02005 87800.66727 53107.92834 82688.01597 129043.9326 92138.23438 81198.69164 61032.79425 89292.91472 116266.3713 110660.4082 35905.55534 91498.37972 49738.24612 Glycine 197255.247 194752.0401 194912.4401 179705.6724 174091.0347 134743.2387 168021.2983 205622.5974 198888.9265 186827.9701 183064.224 118392.2037 267740.3212 214053.7601 190476.3389 241039.308 246850.2059 198162.5336 184418.5379 108395.0538 187833.8853 259077.4507 172602.431 227414.0358 164621.0833 184513.0388 216373.6672 208529.8895 109402.4589 195713.3309 93725.00134 Guanidinoacetate 18866682.95 19101704.6 18024437.22 16574064.74 16101643.49 11206364.78 16678655.76 18120331.17 19846015.17 15824572.14 17472860.65 11839001.2 26604018.69 20916849.46 17525689.61 20994824.6 23665084.04 20920265.05 17850324.24 9895841.453 17712750.84 24841313.54 15263206.2 23771099.25 14182360.18 14273558.08 22252969.4 17897106.56 7193906.747 17726330.29 8704994.514 N-Acetylputrescine 883096.5149 861121.245 853091.519 780692.0783 750482.7749 352656.5329 889447.8331 987695.7328 911255.4059 756836.968 1247167.86 770027.6865 1093243.903 874197.9088 614286.8488 733329.013 652567.1439 601159.9019 1242601.173 589703.2899 540146.5872 992935.0398 895196.0822 703114.2714 1251037.14 899633.3944 696836.5387 1150003.086 702970.1559 710178.1928 429684.4904 Cytidine 2',3'-Cyclic Phosphate 5674.476301 6812.364802 5908.211251 10391.20878 Deoxycytidine 26994.92414 27644.71457 26671.94824 19513.69241 24179.3446 20446.62162 24136.42633 16574.16633 24596.37539 9033.625109 44037.13605 19218.69939 16535.81722 19446.6283 21558.18222 25031.59995 15908.42264 19602.23535 21998.65061 23169.93328 23643.71823 23011.08621 21849.02549 27260.11794 22589.45988 20425.17734 45247.87958 27611.50311 37407.03336 20290.43347 25721.62063 Guanidinosuccinate 370081.4179 381194.8465 358116.8008 335389.3287 324116.8536 515097.5024 326560.323 671571.3008 490884.1579 326826.7403 548297.6465 421699.43 412135.5457 193520.5842 278433.8454 375503.2266 296187.4253 333474.1924 396376.6748 770991.1031 207039.6961 360446.8367 280729.2238 359016.3505 525811.4957 241124.573 270936.2428 185846.0941 234789.6048 230398.0478 258149.69 Citrulline 335883.5366 481628.4139 324809.9713 214495.9705 322472.9173 303228.7742 608213.8369 169572.2539 343037.8822 483040.3439 342512.925 173715.5208 561872.2493 362043.5918 410051.0972 426475.9868 698278.125 149716.7297 219474.2375 269456.6411 799046.1091 395061.2118 833523.5874 652810.8469 350673.571 200133.3759 415813.106 363753.9628 615262.1963 526907.794 109413.2052 L-Aspartic Acid 112440.5531 109009.0152 98605.89982 93155.79062 92470.66696 134131.1741 122581.8293 62004.52274 53803.29442 251938.4875 77832.50959 28228.64907 57981.28117 104039.9837 142215.2066 274939.1674 183525.4726 64773.03783 34070.91586 53319.75486 43557.44565 132893.8182 99817.82004 61751.38889 80756.42569 248991.9152 78188.57914 183259.7491 76935.85644 67769.2726 20661.34745 Asparagine 1407892.581 1398529.963 1317350.223 1284092.077 1266289.525 1760722.101 1621798.192 758104.6151 704185.0285 3110964.981 1107373.661 320981.998 712795.122 1295182.775 1929979.921 3245099.911 2278986.338 833824.3986 435733.6985 689596.6658 640891.6502 1692148.195 1314435.461 782206.6323 1010023.097 3382386.723 1058600.269 2309745.67 1040913.64 955381.1111 282587.0812 L-Serine 931040.4001 932950.103 880845.5099 870246.8719 831577.4425 1279251.71 856731.7827 780171.6724 560054.4388 2029792.635 1076696.776 323860.3137 722852.9765 1065884.446 1167062.009 2208226.718 1199352.038 452385.11 399592.4809 530226.86 564878.2805 1201672.471 925300.0345 879228.9488 780912.3103 1775348.287 707636.6792 1692256.759 812440.4798 786596.9945 392651.1726 Cytosine 366310.94 376570.3518 337294.7453 307600.6467 303763.0303 393128.07 174076.555 687427.228 441247.6873 465869.2642 301153.855 214569.9346 291234.8073 272237.3303 193019.3911 353950.3435 262491.1516 181116.9204 133957.4335 303114.9523 113081.7894 272421.2228 713966.6057 1197803.856 334405.0151 573801.9402 219102.8421 620531.1166 794767.6078 324949.3332 189237.86 Beta-Alanine Diethanolamine 80305.43949 86149.27969 74922.54954 74234.01236 67701.3485 42708.62004 122206.5303 61996.0556 63289.53073 52866.55843 50953.62939 24236.07308 37431.65355 48577.50293 36773.67586 95660.67115 64124.52878 31255.31952 58285.10777 51918.97589 nicotine-1-N-oxide 11910.82023 1807.62922 242073.3136 6733.357704 1195.529021 1881.299742 Cytidine 49759.76582 48766.388 50874.87074 42983.16881 41426.7134 34488.46381 53392.5873 29312.75786 39556.22113 50100.30821 41463.15707 26051.25525 95228.22549 46525.22671 38011.1851 29625.72241 86287.72962 45719.35963 30880.92326 32712.80564 38056.53044 65826.83457 43774.62175 50162.22863 52880.06335 41809.17117 51657.18328 51528.50011 41339.85077 42270.92479 28120.55093 Nicotine 11862.21282 11680.91754 77803.10868 6-Hydroxydopamine Noradrenaline 4887.878865 S-Adenosylhomocysteine 7578.052527 6406.522937 6129.206112 5963.067369 4545.80523 3771.243898 5534.587287 4457.784209 6099.672391 6159.129539 10280.65176 9334.150859 7557.580181 6847.349146 5003.036479 4351.707489 4572.668882 4546.953727 4030.100223 4410.964294 8819.425641 8097.325492 8241.427873 8130.22995 4419.429936 6178.417197 8734.952992 7378.00925 3785.955465 3503.648805 L-Cystine 58622.45372 50293.60902 53988.76644 52434.21603 47020.02913 42311.68108 198370.021 43120.53897 87143.3249 49053.36309 59281.59083 32350.32477 46525.62908 70620.49224 253003.646 75345.13048 39524.1328 150457.115 54235.21509 70630.82177 68703.14007 40704.84221 36787.47552 18161.42507 43378.83229 128600.2777 30421.21814 31199.59628 26233.78078 41780.57904 23694.57708 Cystathionine 7051.838873 5141.612283 5589.124028 5230.075389 4650.972189 10750.89952 11807.73324 6787.457673 6987.67335 5209.246876 9489.073978 5660.098684 4539.241785 5257.009294 14148.85675 9641.808263 6973.989184 5766.402855 11627.22844 4024.702314 6836.772202 5830.614886 D/L Glucosamine/ D/L Galactosamine/ D-Mannosamine 58139.98058 91026.4371 78372.41535 89784.06401 72426.99094 29634.25285 146361.0007 55937.25088 87761.52855 68040.8509 101768.6515 60983.12249 249399.5477 135981.1207 91155.77641 55917.54611 23692.18369 64222.14004 83965.01697 60284.41964 44961.67226 34625.01446 55490.89191 37007.36676 39279.59693 48109.46261 51223.70098 42373.16648 61922.3705 81048.15212 242062.1381 D/L Glucosamine / D/L Galactosamine 33177.87862 38737.56338 37681.87742 34985.08556 20268.50959 15970.71311 63155.09766 28148.68705 73086.37891 19812.23063 31420.48452 12610.13331 23324.79351 115657.8893 37050.00945 64483.7844 24413.44822 57020.18459 49728.95812 25291.40147 50032.47352 29384.45105 22083.56926 13137.46479 32483.59344 47107.59682 12746.1077 17483.04363 14959.24935 29713.28307 44113.2585 Asymmetrical dimethylarginine 2568948.815 2238222.184 2331130.32 2315218.006 2155852.142 1401639.032 2386998.537 1812527.339 1862448.474 2402954.719 4112824.21 2198913.237 2465604.18 2400693.659 2578818.826 2680745.705 1735236.205 2287136.493 2596801.772 2160237.082 2122660.901 2273044.278 2535353.475 2438638.294 2577712.717 2690938.542 2288418.336 2980591.488 2831177.097 2121507.987 2067443.062 L-Histidine 34975981.22 32843473.96 32491797.16 31579810.63 30887902.17 14345516.8 44427836.88 13560113.6 28475837.16 30488000.99 25524551.37 9359537.011 9448376.149 37679147.03 47870101.52 57332387.28 43352408.98 35292212.17 20608060.12 18516591.07 26733675.23 26860937.69 20370949.09 9463210.909 33165531.01 49772669.49 33758660.75 37409753.18 20943070.86 24028988.63 17010958.29 1-Methyl-L-Histidine 22808676.86 20798107.66 20457661.25 19645771.08 18761544.03 4704116.082 37145481.72 21023435.64 21738781.7 4728424.814 27925925.01 6841194.507 9663796.843 14382941.24 14288235.61 13921034.84 5567864.211 46355339.79 6747234.186 6198396.685 28229008.39 25814043.36 8746679.759 7203104.41 68535932.51 7903103.756 64370989.87 8207315.756 5734179.121 10887861.14 17096829.78 L-Arginine 35405.6497 32381.31638 34051.78039 32722.39065 32663.11412 26206.49582 53768.62814 13979.48142 42831.20872 35522.28664 62296.06998 44403.27141 23835.28683 22362.29755 70094.88247 34312.01618 23134.17998 62054.82878 25427.71582 32685.03849 56632.55098 21060.8199 100265.8619 19959.48444 18626.86336 38494.30833 28085.79188 29542.54112 23940.5895 42942.729 59577.66247 L-Lysine 21248.14504 19989.39868 16363.09137 14215.68083 15014.04669 31262.53222 52225.47889 4303.555607 19706.73342 34736.76426 19603.691 13770.41873 15795.02671 35037.61025 111981.2897 18431.03314 7667.844956 85389.68024 11162.36783 26067.74011 29267.37974 6360.400365 15511.46587 9381.040804 8624.25087 40392.06046 18897.67362 7607.005272 7300.636502 13554.70248 25461.79955 5-Hydroxylysine 1585.543865 8724.179078 N,N,N-Trimethyllysine 323300.4909 330601.5053 291609.206 285897.4228 279124.4036 149301.6731 408741.3681 156860.5187 375237.6516 260270.5238 479661.2069 273164.2819 213571.9246 217484.9961 328534.6635 334540.3223 230975.2003 396807.0884 333864.6291 253915.7485 605839.7677 335799.997 331723.5216 259331.2075 248900.2957 303972.4595 380432.0826 374764.9702 425405.2472 406620.9839 269259.1358 Anserine 36133.47523 39651.33503 36469.46273 33180.72224 33190.07015 10901.73503 5597.267684 57351.45622 28256.8352 15468.15916 11109.61834 4446.639143 6891.414598 42340.18995 12720.40281 5875.873415 341531.8894 186311.7719 1155.31834 47632.53278 Carnosine 10991.42082 8650.240367 10711.05433 10123.50256 7450.129802 10590.4336 21277.34581 18942.76563 S-Adenosylmethionine 6939.306541 6638.803484 5720.852009 5690.616409 6067.678363 2611.563827 18851.97654 3298.220004 12567.85823 4706.668444 6663.195278 5792.574968 3451.548342 6447.992384 8417.260108 9974.640308 5873.543956 9389.051459 8438.970564 4656.314514 13219.70823 6162.571286 5053.920542 3086.498803 4300.809802 9374.296278 6376.095859 4870.307994 6656.918619 7199.408016 7340.671283 Cadaverine 33243.43942 Histamine 19020.06049 19966.71958 15788.621 13901.96497 17396.6058 9219.729152 38641.82119 10263.71786 10743.25095 12931.41305 9972.748391 10866.86378 10326.26006 10750.43552 10083.39017 22821.55624 14476.10949 9711.929339 12853.87693 18407.19281 9770.85646 12991.5172 12798.35256 9565.754878 27708.56456 9205.752208 40821.13414 12008.8287 11270.57104 10297.70999 69785.45329 3-methylhistamine 25889.87761 25846.51406 24987.13058 26362.26037 20401.34816 9573.916463 40843.48681 17791.48843 29385.7759 30275.73671 32673.23937 24754.84223 25018.78996 27686.32686 26120.10664 23811.41865 33066.59281 29630.53323 32339.08313 19302.12926 21246.96111 23584.23005 25737.11924 26382.81683 39706.05184 21422.24368 27568.13787 22491.04578 24631.67132 20081.03081 22455.19058 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT (min) quantified m/z PubChem ID KEGG ID Mass RT (sec) Adduct Formula 3-(2-Hydroxyphenyl)Propanoate 0.76 167.0704 166.0626 45.6 M+H C9H10O3 3-(4-Hydroxyphenyl)Pyruvate / Caffeate 0.77 163.0393 180.0421 46.2 (M+H)+[-H2O] C9H8O4 Mevalolactone 0.86 113.0602 130.063 51.6 (M+H)+[-H2O] C6H10O3 Cortisone 0.93 361.2001 360.1923 55.8 M+H C21H28O5 Methylpicolinate 0.96 120.0452 137.048 57.6 (M+H)+[-H2O] C7H7NO2 N-Acetylphenylalanine 1.01 208.1005 207.0914 60.6 M+H C11H13NO3 Caffeine 1.05 195.0881 194.0803 63 M+H C8H10N4O2 Lumichrome 1.07 243.0875 242.0797 64.2 M+H C12H10N4O2 Indole-3-Acetate 1.11 176.072 175.0642 66.6 M+H C10H9NO2 2-Quinolinecarboxylate 1.17 174.0563 173.0485 70.2 M+H C10H7NO2 N-Acetylmethionine 1.18 192.0724 191.0646 70.8 M+H C7H13NO3S Cortisol 1.19 363.2158 362.208 71.4 M+H C21H30O5 4-Aminobenzoate / Anthranilate 1.19 120.0455 137.0483 71.4 (M+H)+[-H2O] C7H7NO2 Phenol 1.22 77.0389 94.0417 73.2 (M+H)+[-H2O] C6H6O Hippurate 1.22 180.066 179.0582 73.2 M+H C9H9NO3 4-Hydroxybenzaldehyde 1.23 105.0339 122.0367 73.8 (M+H)+[-H2O] C7H6O2 Glycochenodeoxycholate 1.23 432.3092 449.312 73.8 (M+H)+[-H2O] C26H43NO5 Acetaminophen 1.32 152.071 151.0632 79.2 M+H C8H9NO2 Thiopurine S-Methylether 1.34 167.034 166.0262 80.4 M+H C6H6N4S Paraxanthine / Theobromine /Theophylline 1.38 181.0722 180.0644 82.8 M+H C7H8N4O2 N-Acetylproline 1.41 180.0649 157.0751 84.6 M+Na C7H11NO3 Indole-3-Acetamide 1.43 197.0686 174.0788 85.8 M+Na C10H10N2O Maleimide 1.44 120.0085 97.0187 86.4 M+Na C4H3NO2 N-Acetylcysteine 1.45 164.0377 163.0299 87 M+H C5H9NO3S N-Acetyltryptophan 1.46 247.1073 246.0995 87.6 M+H C13H14N2O3 3-Hydroxyanthranilic acid 1.54 136.0398 153.0426 92.4 (M+H)+[-H2O] C7H7NO3 4-Acetamidobutanoate 1.61 146.0813 145.0735 96.6 M+H C6H11NO3 Dihydrouracil 1.64 115.0508 114.043 98.4 M+H C4H6N2O2 Thymine 1.67 127.0499 126.0421 100.2 M+H C5H6N2O2 Nicotinic acid 1.71 124.0404 123.0326 102.6 M+H C6H5NO2 Lauroylcarnitine 1.79 343.2723 343.2723 107.4 M+ C19H37NO4 Pantothenate 1.99 220.1182 219.1104 119.4 M+H C9H17NO5 2-Hydroxypyridine 2.05 96.0447 95.0369 123 M+H C5H5NO N-Acetylglycine 2.13 118.051 117.0432 127.8 M+H C4H7NO3 Phenylacetylglutamine 2.27 265.1186 264.1108 136.2 M+H C13H16N2O4 Uracil 2.36 113.0346 112.0268 141.6 M+H C4H4N2O2 Pyroglutamate 2.39 130.0504 129.0426 143.4 M+H C5H7NO3 Glycocholate 2.69 466.316 465.3082 161.4 M+H C26H43NO6 6-Hydroxynicotinate 2.8 162.0206 139.0308 168 M+Na C6H5NO3 Kynurenic acid 2.91 190.0503 189.0425 174.6 M+H C10H7NO3 Nicotinamide 3.12 123.0555 122.0477 187.2 M+H C6H6N2O Deoxyuridine 3.21 211.0717 228.0745 192.6 (M+H)+[-H2O] C9H12N2O5 5-Hydroxyindole-3-Acetic Acid 3.45 192.0656 191.0578 207 M+H C10H9NO3 N-Acetylglutamate 3.8 190.0711 189.0633 228 M+H C7H11NO5 N-Acetylserine 3.8 130.0504 147.0532 228 (M+H)+[-H2O] C5H9NO4 N6-(Delta2-Isopentenyl)-Adenine 3.92 204.1233 203.1155 235.2 M+H C10H13N5 O-Acetylcarnitine 3.92 204.1232 204.1232 235.2 M+ C9H18NO4 N-Acetylaspartate 4.12 176.0553 175.0475 247.2 M+H C6H9NO5 S-Carboxymethylcysteine 4.13 162.0219 179.0247 247.8 (M+H)+[-H2O] C5H9NO4S 4-Pyridoxic acid 4.18 206.0449 183.0551 250.8 M+Na C8H9NO4 Xanthurenate 4.18 206.045 205.0372 250.8 M+H C10H7NO4 Ureidopropionate 4.25 133.0622 132.0544 255 M+H C4H8N2O3 Aniline-2-Sulfonate 4.27 156.0119 173.0147 256.2 (M+H)+[-H2O] C6H7NO3S Orotate 4.44 139.0168 156.0196 266.4 (M+H)+[-H2O] C5H4N2O4 Riboflavin 4.58 377.1456 376.1378 274.8 M+H C17H20N4O6 N-Acetylasparagine 4.6 175.0719 174.0641 276 M+H C6H10N2O4 Xanthine 4.67 153.0409 152.0331 280.2 M+H C5H4N4O2 Sepiapterin 4.86 238.094 237.0862 291.6 M+H C9H11N5O3 Succinate 4.87 119.0357 118.0279 292.2 M+H C4H6O4 Hypoxanthine 4.87 137.0463 136.0385 292.2 M+H C5H4N4O 1-Methyluric Acid 4.88 183.0519 182.0441 292.8 M+H C6H6N4O3 3,4-Dihydroxybenzoate 4.93 137.0234 154.0262 295.8 (M+H)+[-H2O] C7H6O4 Cotinine N-oxide 5.16 193.0982 192.0904 309.6 M+H C10H12N2O2 3-Amino-4-Hydroxybenzoate 5.25 136.0398 153.0426 315 (M+H)+[-H2O] C7H7NO3 Methylthioadenosine 5.26 298.0985 297.0907 315.6 M+H C11H15N5O3S Inosine 5.52 269.0886 268.0808 331.2 M+H C10H12N4O5 Xanthosine 5.61 285.0834 284.0756 336.6 M+H C10H12N4O6 Cotinine 5.7 177.1046 176.0968 342 M+H C10H12N2O Fucose 5.74 165.0768 164.069 344.4 M+H C6H12O5 Pterin 5.75 164.0567 163.0489 345 M+H C6H5N5O 3-Nitro-L-Tyrosine 5.85 209.0562 226.059 351 (M+H)+[-H2O] C9H10N2O5 5'-Deoxyadenosine 5.87 274.0925 251.1027 352.2 M+Na C10H13N5O3 Folate 5.91 464.1244 441.1346 354.6 M+Na C19H19N7O6 Deoxyguanosine 6.01 290.0883 267.0985 360.6 M+Na C10H13N5O4 D/L N-Acetylgalactosamine / D/L N-Acetylglucosamine / D/L N-Acetylmannosamine 6.03 204.0872 221.09 361.8 (M+H)+[-H2O] C8H15NO6 Uric acid 6.15 169.0361 168.0283 369 M+H C5H4N4O3 Allantoin 6.15 141.0411 158.0439 369 (M+H)+[-H2O] C4H6N4O3 Glutarylcarnitine 6.24 276.1442 275.1361 374.4 M+H C12H21NO6 L-Phenylalanine 6.25 166.0869 165.0791 375 M+H C9H11NO2 Deoxyadenosine 6.26 252.1098 251.102 375.6 M+H C10H13N5O3 L-Leucine 6.34 132.1022 131.0944 380.4 M+H C6H13NO2 Kynurenine 6.38 209.0922 208.0844 382.8 M+H C10H12N2O3 Malate 6.38 135.0304 134.0226 382.8 M+H C4H6O5 Dopamine 6.38 136.0769 153.0797 382.8 (M+H)+[-H2O] C8H11NO2 L-Isoleucine 6.45 132.1024 131.0946 387 M+H C6H13NO2 Biopterin 6.46 238.0959 237.0881 387.6 M+H C9H11N5O3 Guanosine 6.56 284.0995 283.0917 393.6 M+H C10H13N5O5 Tryptamine 6.57 144.079 160.0977 394.2 (M+H)+[-NH3] C10H12N2 Gluconate 6.69 219.0489 196.0591 401.4 M+Na C6H12O7 Adenosine 6.73 268.1044 267.0966 403.8 M+H C10H13N5O4 trans-3-hydroxycotinine 6.78 193.0976 192.0898 406.8 M+H C10H12N2O2 Tryptophan 6.85 205.0966 204.0888 411 M+H C11H12N2O2 Dihydrobiopterin 6.86 240.1092 239.1014 411.6 M+H C9H13N5O3 2-Deoxy-D-Glucose 6.89 165.0758 164.068 413.4 M+H C6H12O5 Galactitol 6.89 183.0866 182.0788 413.4 M+H C6H14O6 Phenylethanolamine 6.89 142.0677 137.0885 413.4 (M+Na)-[H2O] C8H11NO 2-Phosphoglycerate 6.91 187.0054 185.9976 414.6 M+H C3H7O7P Glucose 6.92 203.0533 180.0635 415.2 M+Na C6H12O6 L-Methionine 6.96 150.0578 149.05 417.6 M+H C5H11NO2S Phenylglycine 6.97 152.0713 151.0635 418.2 M+H C8H9NO2 3-Methoxytyramine 7.04 150.0922 167.095 422.4 (M+H)+[-H2O] C9H13NO2 Deoxycarnitine 7.04 145.1126 145.1126 422.4 M+ C7H15NO2 Galacturonate / Glucuronate 7.14 217.033 194.0432 428.4 M+Na C6H10O7 3-Hydroxybenzaldehyde 7.14 123.0446 122.0368 428.4 M+H C7H6O2 Sorbate 7.16 95.0502 112.053 429.6 (M+H)+[-H2O] C6H8O2 Inosine Monophosphate 7.2 349.057 348.0492 432 M+H C10H13N4O8P Trigonelline 7.21 138.0555 137.0477 432.6 M+H C7H7NO2 Ectoine 7.22 143.082 142.0742 433.2 M+H C6H10N2O2 7-Methylguanine 7.24 166.073 165.0652 434.4 M+H C6H7N5O 3-Methoxytyrosine 7.26 212.0935 211.0857 435.6 M+H C10H13NO4 Pipecolate 7.29 130.0867 129.0789 437.4 M+H C6H11NO2 Betaine / L-Valine/ Norvaline 7.36 118.0866 117.0788 441.6 M+H C5H11NO2 Hydroxykynurenine 7.38 225.087 224.0792 442.8 M+H C10H12N2O4 Guanine 7.46 152.0571 151.0493 447.6 M+H C5H5N5O Adenine 7.47 136.0617 135.0539 448.2 M+H C5H5N5 Aminocaproate 7.56 136.0759 131.0967 453.6 (M+Na)-[H2O] C6H13NO2 L-Tyrosine 7.56 182.0816 181.0738 453.6 M+H C9H11NO3 L-Tryptophanamide 7.57 186.1061 203.1089 454.2 (M+H)+[-H2O] C11H13N3O N-Methylglutamate 7.58 162.0768 161.069 454.8 M+H C6H11NO4 L-Proline 7.58 116.0718 115.064 454.8 M+H C5H9NO2 Cyclic AMP 7.62 330.0598 329.052 457.2 M+H C10H12N5O6P Sucrose / Trehalose / Lactose 7.64 365.1054 342.1156 458.4 M+Na C12H22O11 Dimethylglycine 7.66 104.0709 103.0631 459.6 M+H C4H9NO2 Choline 7.68 104.1077 104.1077 460.8 M+ C5H14NO Taurine 7.77 126.022 125.0142 466.2 M+H C2H7NO3S 4-Imidazoleacetate 7.87 127.0504 126.0426 472.2 M+H C5H6N2O2 L-Cysteine 7.93 122.0272 121.0194 475.8 M+H C3H7NO2S trans-4-hrdroxy-L-proline 8 114.0547 131.0575 480 (M+H)+[-H2O] C5H9NO3 Sarcosine 8.09 90.0551 89.0473 485.4 M+H C3H7NO2 Aminoadipate 8.12 162.0767 161.0689 487.2 M+H C6H11NO4 Aminoisobutanoate / 2-Aminoisobutyrate / Gamma-aminobutyrate 8.14 104.0709 103.0631 488.4 M+H C4H9NO2 Creatine 8.17 132.0771 131.0693 490.2 M+H C4H9N3O2 Serotonin 8.2 177.105 176.0972 492 M+H C10H12N2O Creatinine 8.22 114.0665 113.0587 493.2 M+H C4H7N3O Raffinose 8.38 527.1497 504.1599 502.8 M+Na C18H32O16 N-Methyl-D-aspartic acid 8.43 148.0632 147.0554 505.8 M+H C5H9NO4 L-Glutamic Acid 8.43 148.0632 147.0554 505.8 M+H C5H9NO4 5-Hydroxytryptophan 8.43 221.0939 220.0861 505.8 M+H C11H12N2O3 Alanine / D-Alanine 8.44 90.0551 89.0473 506.4 M+H C3H7NO2 Carnitine 8.48 162.1125 161.1047 508.8 M+ C7H16NO3 cis-4-hydroxy-D-proline 8.5 132.0664 131.0586 510 M+H C5H9NO3 Octopamine 8.52 154.0875 153.0797 511.2 M+H C8H11NO2 1-Aminocyclopropanecarboxylate 8.56 102.055 101.0472 513.6 M+H C4H7NO2 L-Threonine / Homoserine / Allothreonine 8.57 120.0657 119.0579 514.2 M+H C4H9NO3 1-Methyladenosine 8.66 282.1204 281.1126 519.6 M+H C11H15N5O4 5-aminolevulinic acid 8.7 132.0661 131.0583 522 M+H C5H9NO3 5-Methylcytosine 8.71 126.0669 125.0591 522.6 M+H C5H7N3O N-Alpha-Acetyllysine 8.75 189.1231 188.1153 525 M+H C8H16N2O3 Pro-Gly 8.77 173.0921 172.0843 526.2 M+H C7H12N2O3 Glutamine 8.86 147.0768 146.069 531.6 M+H C5H10N2O3 Adrenaline(Epinephrine) 8.87 188.068 183.0888 532.2 (M+Na)-[H2O] C9H13NO3 1-Methylnicotinamide 8.88 120.0656 137.0684 532.8 (M+H)+[-H2O] C7H9N2O Glycine 8.88 76.0394 75.0316 532.8 M+H C2H5NO2 Guanidinoacetate 8.88 118.0617 117.0539 532.8 M+H C3H7N3O2 N-Acetylputrescine 8.89 131.118 130.1102 533.4 M+H C6H14N2O Cytidine 2',3'-Cyclic Phosphate 8.9 306.0493 305.0415 534 M+H C9H12N3O7P Deoxycytidine 8.91 228.0982 227.0904 534.6 M+H C9H13N3O4 Guanidinosuccinate 8.94 176.0672 175.0594 536.4 M+H C5H9N3O4 Citrulline 8.96 176.1034 175.0956 537.6 M+H C6H13N3O3 L-Aspartic Acid 9.04 116.0345 133.0373 542.4 (M+H)+[-H2O] C4H7NO4 Asparagine 9.04 133.0612 132.0534 542.4 M+H C4H8N2O3 L-Serine 9.05 106.0503 105.0425 543 M+H C3H7NO3 Cytosine 9.06 112.0508 111.043 543.6 M+H C4H5N3O Beta-Alanine 9.07 90.0563 89.0485 544.2 M+H C3H7NO2 Diethanolamine 9.38 106.0863 105.0785 562.8 M+H C4H11NO2 nicotine-1-N-oxide 9.4 179.1175 178.1097 564 M+H C10H14N2O Cytidine 9.42 244.0936 243.0858 565.2 M+H C9H13N3O5 Nicotine 9.52 163.1234 162.1156 571.2 M+H C10H14N2 6-Hydroxydopamine 9.91 170.0811 169.0733 594.6 M+H C8H11NO3 Noradrenaline 9.92 170.0817 169.0739 595.2 M+H C8H11NO3 S-Adenosylhomocysteine 10.66 385.1286 384.1208 639.6 M+H C14H20N6O5S L-Cystine 10.73 241.0303 240.0225 643.8 M+H C6H12N2O4S2 Cystathionine 10.98 223.0722 222.0644 658.8 M+H C7H14N2O4S D/L Glucosamine/ D/L Galactosamine/ D-Mannosamine 11 162.0764 179.0793 660 (M+H)+[-H2O] C6H13NO5 D/L Glucosamine / D/L Galactosamine 11.24 162.0764 179.0794 674.4 (M+H)+[-H2O] C6H13NO5 Asymmetrical dimethylarginine 11.97 203.1504 202.1426 718.2 M+H C8H18N4O2 L-Histidine 12.26 156.0773 155.0695 735.6 M+H C6H9N3O2 1-Methyl-L-Histidine 12.45 170.0929 169.0851 747 M+H C7H11N3O2 L-Arginine 12.9 175.1187 174.1109 774 M+H C6H14N4O2 L-Lysine 13 147.1133 146.1055 780 M+H C6H14N2O2 5-Hydroxylysine 13.25 163.1077 162.0999 795 M+H C6H14N2O3 N,N,N-Trimethyllysine 13.34 189.1601 188.1523 800.4 M+H C9H20N2O2 Anserine 13.55 241.1293 240.1215 813 M+H C10H16N4O3 Carnosine 13.63 227.1149 226.1071 817.8 M+H C9H14N4O3 S-Adenosylmethionine 14.86 399.1442 398.1364 891.6 M+H C15H22N6O5S Cadaverine 15.72 103.123 102.1152 943.2 M+H C5H14N2 Histamine 15.88 112.0881 111.0803 952.8 M+H C5H9N3 3-methylhistamine 15.97 126.1028 125.095 958.2 M+H C6H11N3 METABOLITES_END #END