#METABOLOMICS WORKBENCH amitch_20160506_110537 DATATRACK_ID:618 STUDY_ID:ST000424 ANALYSIS_ID:AN000673 PROJECT_ID:PR000269 VERSION 1 CREATED_ON July 20, 2016, 9:46 am #PROJECT PR:PROJECT_TITLE Metabolomics approach to allograft assessment in liver transplantation PR:PROJECT_TYPE Retrospective analysis of biobank samples PR:PROJECT_SUMMARY Organ shortage is the primary limiting factor in liver transplantation and has PR:PROJECT_SUMMARY led to expanded utilization of livers from marginal donors. Assessment of liver PR:PROJECT_SUMMARY allograft quality is currently based on clinical factors such as donor age, PR:PROJECT_SUMMARY cause of death, liver function, routine clinical laboratory values and extent of PR:PROJECT_SUMMARY graft steatosis (fat content). Expanded utilization necessitates a more detailed PR:PROJECT_SUMMARY assessment of liver allograft quality to guide decisions regarding suitability PR:PROJECT_SUMMARY for transplantation. Using a metabolomics approach, we plan to capture molecular PR:PROJECT_SUMMARY snapshots of the physiologic state of the graft and to elucidate biomarkers of PR:PROJECT_SUMMARY allograft quality and graft function post-transplant. PR:INSTITUTE Ochsner Multi-Organ Transplant Institute PR:DEPARTMENT Abdominal Organ Transplantation PR:LAST_NAME Seal PR:FIRST_NAME John PR:ADDRESS 1514 Jefferson Highway, New Orleans, LA 70121 PR:EMAIL John.Seal@ochsner.org PR:PHONE 504-232-4253 PR:FUNDING_SOURCE P&F award - 5U24DK097209 #STUDY ST:STUDY_TITLE Metabolomics Approach to Allograft Assessment in Liver Transplantation ST:STUDY_TYPE Retrospective analysis of biobanked liver tissue from organ donors ST:STUDY_SUMMARY This pilot study is designed to apply several types of metabolomic analysis for ST:STUDY_SUMMARY liver allograft assessment with the aim of identifying candidate biomarkers for ST:STUDY_SUMMARY allograft function and to develop a methodology that could be applied to larger ST:STUDY_SUMMARY scale studies. The three main categories of metabolomic analysis are reflected ST:STUDY_SUMMARY in each of the specific aims, including a targeted profiling of central carbon ST:STUDY_SUMMARY metabolism, open lipidomic and metabolomic profiling for hypothesis generation ST:STUDY_SUMMARY and MALDI-IMS for tissue-based spatial analysis. Each of these approaches offers ST:STUDY_SUMMARY potential benefits that could be optimized in a protocol for larger scale ST:STUDY_SUMMARY studies depending the results of the pilot investigations. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Seal ST:FIRST_NAME John ST:ADDRESS 1514 Jefferson Highway, New Orleans, LA 70121 ST:EMAIL John.Seal@ochsner.org ST:PHONE 504-232-4253 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:HUMAN_INCLUSION_CRITERIA Deceased organ donor with consent for use of tissue for research SU:SUBJECT_COMMENTS Liver biopsy is routinely performed on livers used for solid organ SU:SUBJECT_COMMENTS transplantation. The tissue is from decedent subjects. Consent for use of tissue SU:SUBJECT_COMMENTS is obtained at the time of organ donation by the local organ procurement SU:SUBJECT_COMMENTS organization. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 114291 DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO ABO=A; AGE (years)=46; RACE=CAU; DONOR HEIGHT (cm)=163; DONOR WEIGHT (kg)=74.4; Cold Ischemia (Hrs)=5.45; PHS Increased Risk Donor=YES; RECOVERY DATE=1/20/2015; OPO=AROR; Cold Ischemia (min)=327; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116707 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=A; AGE (years)=52; RACE=CAU; DONOR HEIGHT (cm)=175.26; DONOR WEIGHT (kg)=96.79; Cold Ischemia (Hrs)=4.63; PHS Increased Risk Donor=NO; RECOVERY DATE=2/7/2015; OPO=LAOP; Cold Ischemia (min)=278; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115165 DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO ABO=O; AGE (years)=59; RACE=CAU; DONOR HEIGHT (cm)=165; DONOR WEIGHT (kg)=63; Cold Ischemia (Hrs)=5.38; PHS Increased Risk Donor=NO; RECOVERY DATE=4/1/2015; OPO=TXSB; Cold Ischemia (min)=323; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115333 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:M | Hep C Positive Donor:NO ABO=B; AGE (years)=44; RACE=BLK; DONOR HEIGHT (cm)=180.34; DONOR WEIGHT (kg)=59; Cold Ischemia (Hrs)=7.57; PHS Increased Risk Donor=NO; RECOVERY DATE=4/10/2015; OPO=PADV; Cold Ischemia (min)=454; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115342 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=B; AGE (years)=46; RACE=CAU; DONOR HEIGHT (cm)=180.34; DONOR WEIGHT (kg)=103.78; Cold Ischemia (Hrs)=3.60; PHS Increased Risk Donor=NO; RECOVERY DATE=4/10/2015; OPO=LAOP; Cold Ischemia (min)=216; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 117751 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=48; RACE=BLK; DONOR HEIGHT (cm)=182.9; DONOR WEIGHT (kg)=105.9; Cold Ischemia (Hrs)=3.80; PHS Increased Risk Donor=NO; RECOVERY DATE=6/25/2015; OPO=LAOP; Cold Ischemia (min)=228; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121063 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:F | Hep C Positive Donor:NO ABO=B; AGE (years)=48; RACE=BLK; DONOR HEIGHT (cm)=154.94; DONOR WEIGHT (kg)=119.15; Cold Ischemia (Hrs)=3.45; PHS Increased Risk Donor=NO; RECOVERY DATE=8/26/2015; OPO=LAOP; Cold Ischemia (min)=207; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120237 DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=40; RACE=CAU; DONOR HEIGHT (cm)=177.8; DONOR WEIGHT (kg)=82.8; Cold Ischemia (Hrs)=5.33; PHS Increased Risk Donor=NO; RECOVERY DATE=8/5/2015; OPO=LAOP; Cold Ischemia (min)=320; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120240 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=AB; AGE (years)=27; RACE=CAU; DONOR HEIGHT (cm)=183; DONOR WEIGHT (kg)=93.3; Cold Ischemia (Hrs)=4.88; PHS Increased Risk Donor=YES; RECOVERY DATE=8/6/2015; OPO=TNDS; Cold Ischemia (min)=293; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120257 DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:YES ABO=O; AGE (years)=28; RACE=CAU; DONOR HEIGHT (cm)=183; DONOR WEIGHT (kg)=78; Cold Ischemia (Hrs)=3.77; PHS Increased Risk Donor=YES; RECOVERY DATE=8/15/2015; OPO=ALOB; Cold Ischemia (min)=226; DCD DONOR=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121095 DONOR CAUSE OF DEATH:Trauma | SEX:F | Hep C Positive Donor:NO ABO=O; AGE (years)=23; RACE=BLK; DONOR HEIGHT (cm)=170.18; DONOR WEIGHT (kg)=61.37; Cold Ischemia (Hrs)=2.85; PHS Increased Risk Donor=NO; RECOVERY DATE=9/22/2015; OPO=LAOP; Cold Ischemia (min)=171; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 114300 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=A; AGE (years)=25; RACE=CAU; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=66.22; Cold Ischemia (Hrs)=6.28; PHS Increased Risk Donor=YES; RECOVERY DATE=1/31/2015; OPO=LAOP; Cold Ischemia (min)=377; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116736 DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO ABO=B; AGE (years)=25; RACE=BLK; DONOR HEIGHT (cm)=139.7; DONOR WEIGHT (kg)=84.14; Cold Ischemia (Hrs)=4.68; PHS Increased Risk Donor=YES; RECOVERY DATE=4/11/2015; OPO=LAOP; Cold Ischemia (min)=281; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121087 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=26; RACE=BLK; DONOR HEIGHT (cm)=175.26; DONOR WEIGHT (kg)=74.84; Cold Ischemia (Hrs)=6.10; PHS Increased Risk Donor=NO; RECOVERY DATE=9/18/2015; OPO=LAOP; Cold Ischemia (min)=366; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 117323 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=27; RACE=CAU; DONOR HEIGHT (cm)=177.8; DONOR WEIGHT (kg)=67.8; Cold Ischemia (Hrs)=4.37; PHS Increased Risk Donor=NO; RECOVERY DATE=6/8/2015; OPO=LAOP; Cold Ischemia (min)=262; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121091 DONOR CAUSE OF DEATH:Trauma | SEX:F | Hep C Positive Donor:NO ABO=O; AGE (years)=31; RACE=CAU; DONOR HEIGHT (cm)=172.72; DONOR WEIGHT (kg)=77.65; Cold Ischemia (Hrs)=6.90; PHS Increased Risk Donor=NO; RECOVERY DATE=9/20/2015; OPO=LAOP; Cold Ischemia (min)=414; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121089 DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=34; RACE=CAU; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=95; Cold Ischemia (Hrs)=0.77; PHS Increased Risk Donor=NO; RECOVERY DATE=9/19/2015; OPO=LAOP; Cold Ischemia (min)=46; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116709 DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=35; RACE=CAU; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=72.57; Cold Ischemia (Hrs)=6.12; PHS Increased Risk Donor=YES; RECOVERY DATE=2/17/2015; OPO=LAOP; Cold Ischemia (min)=367; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 114647 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:F | Hep C Positive Donor:NO ABO=O; AGE (years)=39; RACE=BLK; DONOR HEIGHT (cm)=170.18; DONOR WEIGHT (kg)=80.83; Cold Ischemia (Hrs)=2.60; PHS Increased Risk Donor=NO; RECOVERY DATE=2/12/2015; OPO=LAOP; Cold Ischemia (min)=156; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 118601 DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO ABO=A1; AGE (years)=39; RACE=CAU; DONOR HEIGHT (cm)=154.9; DONOR WEIGHT (kg)=62.5; Cold Ischemia (Hrs)=3.93; PHS Increased Risk Donor=YES; RECOVERY DATE=7/19/2015; OPO=LAOP; Cold Ischemia (min)=236; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121079 DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=40; RACE=CAU; DONOR HEIGHT (cm)=160; DONOR WEIGHT (kg)=67.2; Cold Ischemia (Hrs)=5.63; PHS Increased Risk Donor=YES; RECOVERY DATE=9/8/2015; OPO=LAOP; Cold Ischemia (min)=338; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121364 DONOR CAUSE OF DEATH:CVA | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=43; RACE=CAU; DONOR HEIGHT (cm)=172.72; DONOR WEIGHT (kg)=82.9; Cold Ischemia (Hrs)=0.90; PHS Increased Risk Donor=NO; RECOVERY DATE=10/7/2015; OPO=LAOP; Cold Ischemia (min)=54; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121358 DONOR CAUSE OF DEATH:CVA | SEX:F | Hep C Positive Donor:NO ABO=O; AGE (years)=44; RACE=BLK; DONOR HEIGHT (cm)=162.6; DONOR WEIGHT (kg)=53.9; Cold Ischemia (Hrs)=4.10; PHS Increased Risk Donor=NO; RECOVERY DATE=10/4/2015; OPO=LAOP; Cold Ischemia (min)=246; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121356 DONOR CAUSE OF DEATH:CVA | SEX:M | Hep C Positive Donor:NO ABO=O; AGE (years)=49; RACE=BLK; DONOR HEIGHT (cm)=167.6; DONOR WEIGHT (kg)=52.4; Cold Ischemia (Hrs)=5.60; PHS Increased Risk Donor=NO; RECOVERY DATE=10/3/2015; OPO=LAOP; Cold Ischemia (min)=336; DCD DONOR=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115347 DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO ABO=B; AGE (years)=49; RACE=BLK; DONOR HEIGHT (cm)=162.56; DONOR WEIGHT (kg)=73.84; Cold Ischemia (Hrs)=4.67; PHS Increased Risk Donor=NO; RECOVERY DATE=4/23/2015; OPO=LAOP; Cold Ischemia (min)=280; DCD DONOR=NO; Hepatits B Core Ab +=NO #COLLECTION CO:COLLECTION_SUMMARY A wedge biopsy of the right lobe of the liver is routinely obtained prior to CO:COLLECTION_SUMMARY transplantation. The sample is immediately flash frozen in the operating room CO:COLLECTION_SUMMARY and subsequently transferred to Ochsner Biobank for sample storage. CO:SAMPLE_TYPE Liver Tissue CO:COLLECTION_METHOD Open biopsy during cold storage preservation of organ for transplant CO:COLLECTION_LOCATION Operating room of liver transplant during CO:COLLECTION_FREQUENCY Single sample prior to transplant CO:VOLUMEORAMOUNT_COLLECTED ~50mg CO:STORAGE_CONDITIONS -180 degree C, liquid nitrogen vapor phase CO:COLLECTION_VIALS ThermoScientific CryoTube vials, 1.8mL CO:STORAGE_VIALS ThermoScientific CryoTube vials, 1.8mL CO:COLLECTION_TUBE_TEMP -70 degree liguid nitrogen flash freezing #TREATMENT TR:TREATMENT_SUMMARY Not applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY see sample prep protocols #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY see protocol CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 121089 121087 114300 116736 120257 117323 121091 121095 115347 114647 121079 114291 121358 121364 118601 116709 121063 115165 120237 116707 117751 115342 120240 115333 Factors DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:YES DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:CVA | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:CVA | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Cerebrovascular/Stroke | SEX:M | Hep C Positive Donor:NO (R)-MALATE 15100000.0000 14100000.0000 18400000.0000 12400000.0000 13900000.0000 23500000.0000 19500000.0000 18300000.0000 12400000.0000 5650000.0000 14200000.0000 14100000.0000 14600000.0000 12300000.0000 6960000.0000 22200000.0000 14600000.0000 3710000.0000 10600000.0000 16000000.0000 15900000.0000 10100000.0000 16800000.0000 21400000.0000 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 21600000.0000 39200000.0000 38400000.0000 49800000.0000 43100000.0000 49800000.0000 32400000.0000 28900000.0000 55100000.0000 24900000.0000 43400000.0000 37500000.0000 35800000.0000 55100000.0000 21800000.0000 44500000.0000 24600000.0000 10400000.0000 21500000.0000 26900000.0000 33400000.0000 18800000.0000 35100000.0000 46500000.0000 2'-DEOXYADENOSINE 607000.0000 219000.0000 1960000.0000 383000.0000 244000.0000 43300.0000 348000.0000 239000.0000 484000.0000 1320000.0000 373000.0000 1580000.0000 140000.0000 39600.0000 294000.0000 33100.0000 1010000.0000 191000.0000 2790000.0000 227000.0000 638000.0000 342000.0000 735000.0000 1680000.0000 3-AMINO-4-HYDROXYBENZOIC ACID 235000.0000 131000.0000 342000.0000 67000.0000 193000.0000 187000.0000 236000.0000 3810000.0000 431000.0000 297000.0000 256000.0000 128000.0000 74600.0000 65000.0000 310000.0000 355000.0000 332000.0000 15500.0000 398000.0000 132000.0000 498000.0000 422000.0000 145000.0000 956000.0000 3'-CMP 78000.0000 89400.0000 262000.0000 69800.0000 244000.0000 31900.0000 48200.0000 11000.0000 100000.0000 25000.0000 54800.0000 165000.0000 12400.0000 41800.0000 127000.0000 220000.0000 16900.0000 5870.0000 112000.0000 90500.0000 107000.0000 7810.0000 157000.0000 491000.0000 3-HYDROXY-3-METHYLGLUTARATE 77400.0000 255000.0000 137000.0000 1450000.0000 163000.0000 50600.0000 101000.0000 121000.0000 57000.0000 89800.0000 30200.0000 260000.0000 84800.0000 122000.0000 1530000.0000 986000.0000 76300.0000 13300.0000 86900.0000 83300.0000 52500.0000 42100.0000 70600.0000 263000.0000 3-METHOXYTYRAMINE 186000.0000 376000.0000 205000.0000 189000.0000 245000.0000 47200.0000 166000.0000 134000.0000 165000.0000 131000.0000 243000.0000 246000.0000 164000.0000 174000.0000 233000.0000 197000.0000 201000.0000 148000.0000 168000.0000 116000.0000 242000.0000 293000.0000 79400.0000 154000.0000 3-SULFINO-L-ALANINE 984000.0000 470000.0000 659000.0000 529000.0000 480000.0000 1730000.0000 867000.0000 1060000.0000 2100000.0000 931000.0000 1050000.0000 431000.0000 293000.0000 1850000.0000 1580000.0000 1190000.0000 523000.0000 1000000.0000 1210000.0000 1700000.0000 1330000.0000 346000.0000 716000.0000 346000.0000 3-UREIDOPROPIONATE 251000.0000 376000.0000 154000.0000 235000.0000 840000.0000 631000.0000 316000.0000 689000.0000 287000.0000 282000.0000 246000.0000 576000.0000 117000.0000 2220000.0000 241000.0000 1420000.0000 514000.0000 286000.0000 301000.0000 703000.0000 640000.0000 1580000.0000 888000.0000 3180000.0000 4-AMINOBUTANOATE 34200000.0000 38100000.0000 76300000.0000 79600000.0000 43400000.0000 74500000.0000 40800000.0000 50900000.0000 80600000.0000 15900000.0000 52100000.0000 119000000.0000 66700000.0000 120000000.0000 39500000.0000 102000000.0000 18800000.0000 20500000.0000 24900000.0000 32900000.0000 21300000.0000 19100000.0000 98500000.0000 110000000.0000 4-HYDROXY-L-PHENYLGLYCINE 2820000.0000 1610000.0000 2600000.0000 1410000.0000 2260000.0000 1150000.0000 1760000.0000 2150000.0000 1590000.0000 3890000.0000 1400000.0000 2520000.0000 1120000.0000 684000.0000 2700000.0000 1510000.0000 3120000.0000 1370000.0000 3140000.0000 1860000.0000 1680000.0000 2760000.0000 838000.0000 2400000.0000 4-HYDROXYPROLINE 9510000.0000 10400000.0000 1010000.0000 92300000.0000 15500000.0000 5240000.0000 13500000.0000 13800000.0000 31200000.0000 6390000.0000 1480000.0000 25300000.0000 11900000.0000 25300000.0000 9260000.0000 29400000.0000 12700000.0000 7440000.0000 8540000.0000 8470000.0000 14700000.0000 9330000.0000 7450000.0000 10200000.0000 4-IMIDAZOLEACETIC ACID 301000.0000 45000.0000 77600.0000 1210000.0000 45200.0000 29100.0000 222000.0000 160000.0000 125000.0000 14200.0000 52600.0000 75600.0000 110000.0000 37900.0000 339000.0000 52500.0000 85100.0000 98200.0000 21100.0000 108000.0000 123000.0000 50800.0000 31100.0000 82100.0000 4-O-Methylgallic Acid 9000.0000 10400.0000 4990.0000 2060000.0000 14000.0000 97400.0000 27300.0000 105000.0000 129000.0000 238000.0000 13100.0000 25200.0000 2170.0000 4360.0000 175000.0000 26600.0000 10600.0000 12500.0000 52500.0000 3930.0000 2740.0000 98600.0000 61600.0000 9880.0000 5-METHYLCYTOSINE HYDROCLORIDE 2160000.0000 2210000.0000 520000.0000 1620000.0000 1100000.0000 483000.0000 2030000.0000 2050000.0000 3450000.0000 340000.0000 2940000.0000 5160000.0000 981000.0000 1030000.0000 1280000.0000 740000.0000 3980000.0000 400000.0000 6060000.0000 625000.0000 6510000.0000 200000.0000 3020000.0000 4400000.0000 5-OXO-L-PROLINE 131000000.0000 124000000.0000 230000000.0000 214000000.0000 249000000.0000 246000000.0000 155000000.0000 157000000.0000 160000000.0000 219000000.0000 181000000.0000 223000000.0000 123000000.0000 246000000.0000 170000000.0000 280000000.0000 198000000.0000 98000000.0000 184000000.0000 181000000.0000 226000000.0000 139000000.0000 197000000.0000 271000000.0000 Acetaminophen/Paracetamol 8920.0000 9840.0000 4020.0000 753000.0000 18300.0000 24800.0000 22600.0000 10100.0000 62000.0000 75000.0000 57800.0000 626000.0000 41300.0000 371000.0000 338000.0000 15700.0000 43000.0000 4180.0000 102000.0000 1100000.0000 9050.0000 586000.0000 14800.0000 12800000.0000 ADENINE 8270000.0000 11000000.0000 10600000.0000 14400000.0000 13600000.0000 13200000.0000 8050000.0000 8890000.0000 11000000.0000 7610000.0000 7820000.0000 12400000.0000 10500000.0000 11400000.0000 10500000.0000 12700000.0000 8630000.0000 2470000.0000 11600000.0000 7970000.0000 10500000.0000 7890000.0000 10600000.0000 11900000.0000 ADENOSINE 5'-MONOPHOSPHATE 74900000.0000 270000000.0000 279000000.0000 375000000.0000 344000000.0000 317000000.0000 173000000.0000 193000000.0000 248000000.0000 65900000.0000 196000000.0000 295000000.0000 279000000.0000 298000000.0000 249000000.0000 301000000.0000 191000000.0000 9900000.0000 82300000.0000 174000000.0000 227000000.0000 92300000.0000 251000000.0000 316000000.0000 ALANINE/SARCOSINE 139000000.0000 298000000.0000 224000000.0000 331000000.0000 357000000.0000 355000000.0000 255000000.0000 274000000.0000 132000000.0000 141000000.0000 148000000.0000 258000000.0000 126000000.0000 368000000.0000 141000000.0000 553000000.0000 168000000.0000 108000000.0000 150000000.0000 299000000.0000 263000000.0000 216000000.0000 299000000.0000 431000000.0000 ALDO/KETO-HEXOSE 46600000.0000 48500000.0000 29900000.0000 41800000.0000 18000000.0000 36700000.0000 35800000.0000 43900000.0000 20800000.0000 30300000.0000 29600000.0000 32300000.0000 25500000.0000 29600000.0000 34500000.0000 35500000.0000 32400000.0000 60200000.0000 57500000.0000 47600000.0000 55800000.0000 59200000.0000 65400000.0000 60000000.0000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 71300000.0000 8180000.0000 67800000.0000 127000000.0000 241000000.0000 145000000.0000 160000000.0000 200000000.0000 121000000.0000 16200000.0000 6040000.0000 35200000.0000 16400000.0000 21900000.0000 79600000.0000 345000000.0000 199000000.0000 679000.0000 36300000.0000 241000000.0000 13500000.0000 4800000.0000 5520000.0000 323000000.0000 ANTHRANILATE/4-AMINOBENZOATE 321000.0000 1470000.0000 161000.0000 252000.0000 355000.0000 614000.0000 147000.0000 292000.0000 2060000.0000 234000.0000 333000.0000 117000.0000 1020000.0000 171000.0000 160000.0000 252000.0000 1410000.0000 649000.0000 631000.0000 81800.0000 1630000.0000 74900.0000 796000.0000 1060000.0000 ASPARTATE 201000000.0000 140000000.0000 204000000.0000 143000000.0000 140000000.0000 180000000.0000 159000000.0000 170000000.0000 321000000.0000 162000000.0000 207000000.0000 214000000.0000 214000000.0000 211000000.0000 78300000.0000 107000000.0000 127000000.0000 80200000.0000 112000000.0000 92600000.0000 156000000.0000 72800000.0000 135000000.0000 141000000.0000 BETAINE 792000000.0000 328000000.0000 467000000.0000 342000000.0000 1110000000.0000 136000000.0000 262000000.0000 158000000.0000 1470000000.0000 107000000.0000 241000000.0000 266000000.0000 99200000.0000 934000000.0000 349000000.0000 1770000000.0000 318000000.0000 229000000.0000 166000000.0000 219000000.0000 296000000.0000 186000000.0000 377000000.0000 356000000.0000 Caffeine 13C3 339000000.0000 97400000.0000 79100000.0000 248000000.0000 158000000.0000 72900000.0000 82800000.0000 288000000.0000 467000000.0000 220000000.0000 156000000.0000 213000000.0000 65700000.0000 110000000.0000 227000000.0000 34100000.0000 113000000.0000 81200000.0000 414000000.0000 213000000.0000 182000000.0000 38100000.0000 265000000.0000 137000000.0000 Caffeine-D3 26700000.0000 8370000.0000 9560000.0000 57100000.0000 12100000.0000 8510000.0000 8810000.0000 27600000.0000 106000000.0000 35700000.0000 9940000.0000 22100000.0000 9010000.0000 9520000.0000 44100000.0000 12300000.0000 9640000.0000 9800000.0000 47100000.0000 15700000.0000 10400000.0000 13700000.0000 16900000.0000 9230000.0000 CITRAMALATE 11300.0000 7970.0000 11700.0000 1990000.0000 11200.0000 7620.0000 11700.0000 9260.0000 5530.0000 9880.0000 30700.0000 16900.0000 11700.0000 6900.0000 3040000.0000 432000.0000 28100.0000 12800.0000 32400.0000 1040000.0000 8310.0000 122000.0000 6790.0000 10900.0000 CITRATE 1070000.0000 544000.0000 1320000.0000 551000.0000 1060000.0000 504000.0000 234000.0000 857000.0000 942000.0000 457000.0000 489000.0000 302000.0000 751000.0000 431000.0000 493000.0000 977000.0000 555000.0000 126000.0000 93100.0000 234000.0000 76300.0000 197000.0000 733000.0000 80200.0000 CITRULLINE 8260000.0000 16600000.0000 7040000.0000 6490000.0000 16000000.0000 13100000.0000 4490000.0000 8410000.0000 11600000.0000 11900000.0000 5040000.0000 2730000.0000 8940000.0000 13600000.0000 8480000.0000 13300000.0000 2080000.0000 5830000.0000 5190000.0000 3730000.0000 12600000.0000 3610000.0000 11100000.0000 4130000.0000 CMP 3690000.0000 7500000.0000 8070000.0000 5800000.0000 10600000.0000 7160000.0000 4710000.0000 5360000.0000 7940000.0000 3340000.0000 6480000.0000 7400000.0000 6260000.0000 8360000.0000 6380000.0000 10600000.0000 5600000.0000 663000.0000 1770000.0000 5400000.0000 5450000.0000 3650000.0000 5540000.0000 4480000.0000 CREATINE 1850000000.0000 1820000000.0000 1310000000.0000 1540000000.0000 1350000000.0000 2340000000.0000 3010000000.0000 1290000000.0000 2770000000.0000 837000000.0000 1820000000.0000 2480000000.0000 905000000.0000 1740000000.0000 645000000.0000 2010000000.0000 1180000000.0000 453000000.0000 1460000000.0000 873000000.0000 1330000000.0000 611000000.0000 1050000000.0000 1510000000.0000 Creatine-D3 62700000.0000 22500000.0000 19900000.0000 44500000.0000 26500000.0000 17300000.0000 16000000.0000 60500000.0000 80000000.0000 46300000.0000 32100000.0000 35700000.0000 21000000.0000 24200000.0000 43000000.0000 6310000.0000 24100000.0000 34200000.0000 70500000.0000 40600000.0000 36000000.0000 10900000.0000 55300000.0000 26200000.0000 CREATININE 95300000.0000 37800000.0000 28000000.0000 138000000.0000 42900000.0000 43600000.0000 55200000.0000 28400000.0000 53400000.0000 21600000.0000 35500000.0000 51400000.0000 31500000.0000 58300000.0000 134000000.0000 78700000.0000 41100000.0000 9440000.0000 35000000.0000 30800000.0000 50900000.0000 34400000.0000 35000000.0000 57200000.0000 CYS-GLY 22500000.0000 43500000.0000 118000000.0000 16800000.0000 42000000.0000 24200000.0000 48800000.0000 29100000.0000 32900000.0000 32200000.0000 57700000.0000 30900000.0000 25000000.0000 66000000.0000 23400000.0000 43800000.0000 42700000.0000 863000.0000 2670000.0000 37900000.0000 31800000.0000 43800000.0000 10800000.0000 56900000.0000 CYTIDINE 5'-DIPHOSPHOCHOLINE 236000.0000 7110000.0000 4030000.0000 8260000.0000 5380000.0000 636000.0000 1430000.0000 3910000.0000 3140000.0000 948000.0000 8280000.0000 1730000.0000 4110000.0000 6990000.0000 1520000.0000 4800000.0000 589000.0000 183000.0000 885000.0000 3460000.0000 2190000.0000 2480000.0000 4010000.0000 7480000.0000 CYTOSINE 11100000.0000 16300000.0000 3710000.0000 20200000.0000 8280000.0000 4470000.0000 14000000.0000 13100000.0000 23600000.0000 2940000.0000 20300000.0000 25200000.0000 10000000.0000 8220000.0000 9920000.0000 9700000.0000 17000000.0000 3910000.0000 33600000.0000 5560000.0000 34800000.0000 2050000.0000 18000000.0000 26000000.0000 D-(+)-RAFFINOSE 41800000.0000 30800000.0000 40000000.0000 24500000.0000 33200000.0000 26600000.0000 32400000.0000 36500000.0000 28800000.0000 51500000.0000 31700000.0000 35600000.0000 29200000.0000 30000000.0000 33800000.0000 27200000.0000 42800000.0000 37400000.0000 44400000.0000 36000000.0000 32700000.0000 48700000.0000 32300000.0000 35800000.0000 Decanoylcarnitine 673000.0000 760000.0000 9830000.0000 1870000.0000 1140000.0000 1690000.0000 513000.0000 4670000.0000 1810000.0000 283000.0000 2630000.0000 5650000.0000 3910000.0000 445000.0000 1630000.0000 3130000.0000 912000.0000 12300.0000 358000.0000 167000.0000 2200000.0000 693000.0000 450000.0000 664000.0000 D-GLUCOSAMINE 6-PHOSPHATE 133000.0000 365000.0000 195000.0000 429000.0000 360000.0000 517000.0000 215000.0000 1250000.0000 698000.0000 1220000.0000 813000.0000 421000.0000 333000.0000 1060000.0000 315000.0000 1240000.0000 529000.0000 459000.0000 715000.0000 2470000.0000 838000.0000 693000.0000 943000.0000 1650000.0000 DIETHANOLAMINE 2170000.0000 4790000.0000 994000.0000 1720000.0000 592000.0000 919000.0000 1760000.0000 1800000.0000 833000.0000 2600000.0000 1220000.0000 2910000.0000 1530000.0000 1150000.0000 1240000.0000 557000.0000 1270000.0000 2740000.0000 3920000.0000 3620000.0000 1180000.0000 1340000.0000 2210000.0000 1650000.0000 DIHYDROXYACETONE PHOSPHATE 2130000.0000 3630000.0000 4790000.0000 1110000.0000 3370000.0000 2700000.0000 6010000.0000 5500000.0000 336000.0000 4820000.0000 5270000.0000 2980000.0000 589000.0000 4560000.0000 3890000.0000 9140000.0000 6880000.0000 1230000.0000 2240000.0000 6330000.0000 7450000.0000 9320000.0000 4300000.0000 3600000.0000 Dodecanoylcarnitine 15600.0000 56500.0000 2180000.0000 279000.0000 27300.0000 743000.0000 49300.0000 520000.0000 330000.0000 11500.0000 355000.0000 587000.0000 984000.0000 15000.0000 230000.0000 333000.0000 208000.0000 11200.0000 92800.0000 61500.0000 225000.0000 80800.0000 40700.0000 10300.0000 ERYTHRITOL 93400000.0000 70100000.0000 90900000.0000 54400000.0000 68600000.0000 48200000.0000 64700000.0000 79300000.0000 51800000.0000 123000000.0000 54800000.0000 87500000.0000 40600000.0000 64100000.0000 76900000.0000 63500000.0000 98100000.0000 54800000.0000 99500000.0000 72900000.0000 66000000.0000 99300000.0000 74400000.0000 93100000.0000 Gallic Acid 79500.0000 21400.0000 29000.0000 4420000.0000 78300.0000 29900.0000 15200.0000 62000.0000 55000.0000 69600.0000 88200.0000 16400.0000 58100.0000 37400.0000 425000.0000 28200.0000 22100.0000 41700.0000 41400.0000 68300.0000 57600.0000 298000.0000 44900.0000 41100.0000 GLUCOSAMINE/MANNOSAMINE 10900000.0000 19000000.0000 9560000.0000 13000000.0000 4790000.0000 12200000.0000 12000000.0000 9940000.0000 7990000.0000 6360000.0000 9790000.0000 7300000.0000 6460000.0000 11500000.0000 9920000.0000 13200000.0000 10100000.0000 16600000.0000 13800000.0000 12500000.0000 15100000.0000 15900000.0000 16700000.0000 15000000.0000 GLUCOSE/FRUCTOSE-PHOSPHATE 1600000.0000 4600000.0000 824000.0000 2800000.0000 110000.0000 3180000.0000 2060000.0000 3370000.0000 883000.0000 1510000.0000 3190000.0000 1190000.0000 1760000.0000 3810000.0000 1560000.0000 4160000.0000 827000.0000 1420000.0000 653000.0000 2830000.0000 2650000.0000 3030000.0000 3890000.0000 751000.0000 Glutathione 9090000.0000 16300000.0000 13400000.0000 2930000.0000 1600000.0000 6160000.0000 15100000.0000 1990000.0000 6890000.0000 3430000.0000 8540000.0000 12800000.0000 5860000.0000 13000000.0000 7650000.0000 7370000.0000 5070000.0000 51100.0000 112000.0000 2840000.0000 9910000.0000 1100000.0000 1530000.0000 4270000.0000 Glutathione Disulfide_R1 407000000.0000 898000000.0000 440000000.0000 247000000.0000 478000000.0000 300000000.0000 540000000.0000 116000000.0000 581000000.0000 277000000.0000 408000000.0000 525000000.0000 270000000.0000 676000000.0000 328000000.0000 879000000.0000 305000000.0000 34500000.0000 182000000.0000 283000000.0000 341000000.0000 65800000.0000 203000000.0000 335000000.0000 Glutathione Disulfide_R2 786000.0000 8850000.0000 645000.0000 2290000.0000 1270000.0000 3140000.0000 475000.0000 410000.0000 4400000.0000 2270000.0000 775000.0000 1730000.0000 2570000.0000 1740000.0000 1610000.0000 6530000.0000 2410000.0000 28900.0000 1380000.0000 2840000.0000 1440000.0000 278000.0000 400000.0000 1200000.0000 GLYCEROL 258000000.0000 136000000.0000 197000000.0000 106000000.0000 152000000.0000 88200000.0000 168000000.0000 195000000.0000 128000000.0000 320000000.0000 101000000.0000 208000000.0000 87100000.0000 108000000.0000 204000000.0000 97400000.0000 235000000.0000 146000000.0000 264000000.0000 157000000.0000 130000000.0000 236000000.0000 153000000.0000 182000000.0000 GUANINE 14500000.0000 2860000.0000 568000.0000 11200000.0000 3160000.0000 1190000.0000 2230000.0000 6640000.0000 36100000.0000 2680000.0000 6760000.0000 13300000.0000 2540000.0000 1980000.0000 4510000.0000 1610000.0000 6920000.0000 2860000.0000 41100000.0000 3160000.0000 13300000.0000 725000.0000 9680000.0000 5010000.0000 HEXOSE-6-PHOSPHATE 16300000.0000 21200000.0000 19300000.0000 13000000.0000 12200000.0000 13600000.0000 11600000.0000 22700000.0000 10800000.0000 18600000.0000 16100000.0000 14200000.0000 12300000.0000 20300000.0000 15000000.0000 22200000.0000 17600000.0000 9400000.0000 13100000.0000 18600000.0000 15400000.0000 20000000.0000 18100000.0000 14400000.0000 HEXOSE-DISACCHARIDE 2810000.0000 475000.0000 1930000.0000 122000.0000 725000.0000 194000.0000 720000.0000 1050000.0000 501000.0000 4620000.0000 48100.0000 2120000.0000 308000.0000 232000.0000 1100000.0000 304000.0000 2500000.0000 516000.0000 2550000.0000 566000.0000 508000.0000 2560000.0000 692000.0000 1220000.0000 Hippuric Acid 22300000.0000 16000000.0000 17200000.0000 21100000.0000 4030000.0000 27000000.0000 42100000.0000 45300000.0000 46000000.0000 33000000.0000 26400000.0000 4940000.0000 59800000.0000 47700000.0000 69100000.0000 71800000.0000 51200000.0000 8810000.0000 86000000.0000 104000000.0000 52900000.0000 53500000.0000 15200000.0000 3480000.0000 Hydroxyhippuric acid 969000.0000 972000.0000 944000.0000 1300000.0000 230000.0000 1550000.0000 2310000.0000 2330000.0000 2210000.0000 1760000.0000 1560000.0000 47000.0000 3370000.0000 2520000.0000 3620000.0000 3560000.0000 2770000.0000 393000.0000 4030000.0000 5020000.0000 2670000.0000 3060000.0000 580000.0000 24200.0000 HYPOTAURINE 7930000.0000 1310000.0000 8730000.0000 4070000.0000 13600000.0000 5130000.0000 13400000.0000 11600000.0000 5030000.0000 8870000.0000 6990000.0000 3790000.0000 3670000.0000 9100000.0000 5030000.0000 6710000.0000 8340000.0000 120000.0000 3670000.0000 2660000.0000 7580000.0000 3270000.0000 2530000.0000 7420000.0000 HYPOXANTHINE 642000000.0000 750000000.0000 703000000.0000 838000000.0000 716000000.0000 809000000.0000 683000000.0000 1120000000.0000 507000000.0000 643000000.0000 712000000.0000 827000000.0000 270000000.0000 990000000.0000 759000000.0000 996000000.0000 689000000.0000 464000000.0000 933000000.0000 1170000000.0000 957000000.0000 847000000.0000 797000000.0000 1100000000.0000 Isobutyrylcarnitine/Butyrylcarnitine 21300000.0000 38100000.0000 85600000.0000 83500000.0000 64200000.0000 37800000.0000 49800000.0000 46400000.0000 37700000.0000 12000000.0000 51200000.0000 96300000.0000 20700000.0000 42400000.0000 37900000.0000 411000000.0000 15600000.0000 1580000.0000 17300000.0000 18700000.0000 84100000.0000 48800000.0000 32000000.0000 41100000.0000 ISOCITRIC ACID 1890000.0000 7100000.0000 4140000.0000 834000.0000 11700000.0000 3090000.0000 7640000.0000 2140000.0000 3060000.0000 176000.0000 5600000.0000 2920000.0000 2630000.0000 3810000.0000 2030000.0000 15700000.0000 5180000.0000 4760.0000 42600.0000 5060000.0000 6570000.0000 359000.0000 4550000.0000 10900000.0000 Isovalerylcarnitine/Valerylcarnitine 12900000.0000 50400000.0000 31500000.0000 64700000.0000 71600000.0000 20100000.0000 22300000.0000 22700000.0000 12300000.0000 2500000.0000 6410000.0000 42400000.0000 9130000.0000 58300000.0000 19300000.0000 323000000.0000 13200000.0000 899000.0000 6290000.0000 24100000.0000 88600000.0000 17500000.0000 31300000.0000 62000000.0000 KYNURENINE 1170000.0000 919000.0000 483000.0000 1780000.0000 2000000.0000 561000.0000 411000.0000 997000.0000 1130000.0000 549000.0000 278000.0000 1430000.0000 613000.0000 1900000.0000 3400000.0000 1790000.0000 1650000.0000 554000.0000 1320000.0000 344000.0000 1760000.0000 957000.0000 946000.0000 1090000.0000 L-(+)-Lactic Acid 2120000.0000 1540000.0000 1800000.0000 1070000.0000 1100000.0000 3880000.0000 1390000.0000 8560000.0000 1080000.0000 17700000.0000 4670000.0000 1780000.0000 922000.0000 986000.0000 1840000.0000 1110000.0000 1960000.0000 5100000.0000 2470000.0000 1500000.0000 1220000.0000 10900000.0000 1540000.0000 1830000.0000 L-CARNITINE 856000000.0000 1360000000.0000 1250000000.0000 1440000000.0000 1560000000.0000 1070000000.0000 1310000000.0000 723000000.0000 1220000000.0000 647000000.0000 1360000000.0000 947000000.0000 797000000.0000 1030000000.0000 889000000.0000 1140000000.0000 965000000.0000 279000000.0000 768000000.0000 1120000000.0000 1090000000.0000 640000000.0000 1000000000.0000 1420000000.0000 L-CYSTEIC ACID 195000.0000 70900.0000 186000.0000 604000.0000 217000.0000 805000.0000 261000.0000 375000.0000 944000.0000 403000.0000 461000.0000 50700.0000 247000.0000 692000.0000 619000.0000 102000.0000 167000.0000 709000.0000 1060000.0000 338000.0000 356000.0000 77600.0000 340000.0000 243000.0000 L-CYSTEINE 10900000.0000 13700000.0000 53800000.0000 7570000.0000 11900000.0000 18400000.0000 16500000.0000 16000000.0000 12000000.0000 15200000.0000 13900000.0000 28100000.0000 5310000.0000 24300000.0000 14000000.0000 20600000.0000 13800000.0000 4450000.0000 6870000.0000 34200000.0000 21200000.0000 27800000.0000 10100000.0000 20300000.0000 Leucine 182000000.0000 465000000.0000 227000000.0000 262000000.0000 437000000.0000 263000000.0000 267000000.0000 219000000.0000 205000000.0000 176000000.0000 193000000.0000 552000000.0000 123000000.0000 345000000.0000 234000000.0000 409000000.0000 331000000.0000 84100000.0000 185000000.0000 487000000.0000 378000000.0000 219000000.0000 404000000.0000 649000000.0000 Levofloxacin 60200000.0000 2550.0000 1240.0000 3000.0000 1250.0000 152000.0000 1310.0000 L-GLUTAMINE 769000000.0000 1140000000.0000 892000000.0000 1390000000.0000 948000000.0000 1270000000.0000 1220000000.0000 681000000.0000 1420000000.0000 805000000.0000 1060000000.0000 603000000.0000 808000000.0000 1510000000.0000 873000000.0000 1540000000.0000 824000000.0000 353000000.0000 571000000.0000 676000000.0000 913000000.0000 279000000.0000 1130000000.0000 1060000000.0000 Lidocaine 1030.0000 1120.0000 1190.0000 65700.0000 15500.0000 1260.0000 3280.0000 154000.0000 6240000.0000 1500.0000 1640000.0000 1300.0000 1740.0000 2740.0000 1850.0000 L-Isoleucine 92700000.0000 162000000.0000 102000000.0000 119000000.0000 201000000.0000 109000000.0000 128000000.0000 77600000.0000 107000000.0000 82400000.0000 81100000.0000 236000000.0000 61400000.0000 136000000.0000 106000000.0000 116000000.0000 152000000.0000 34300000.0000 86300000.0000 189000000.0000 167000000.0000 80800000.0000 178000000.0000 281000000.0000 LL-2,6-DIAMINOHEPTANEDIOATE 77600.0000 610000.0000 1290000.0000 3380000.0000 1550000.0000 1390000.0000 869000.0000 1500000.0000 807000.0000 300000.0000 931000.0000 568000.0000 1290000.0000 5510000.0000 2710000.0000 3220000.0000 476000.0000 194000.0000 136000.0000 732000.0000 214000.0000 671000.0000 709000.0000 1440000.0000 L-Leucine-D10 129000000.0000 51300000.0000 42700000.0000 101000000.0000 63900000.0000 39200000.0000 41000000.0000 123000000.0000 180000000.0000 78800000.0000 71500000.0000 85600000.0000 37400000.0000 53500000.0000 85000000.0000 16700000.0000 51900000.0000 41500000.0000 139000000.0000 78500000.0000 80900000.0000 18100000.0000 114000000.0000 64100000.0000 L-METHIONINE 9480000.0000 13300000.0000 12500000.0000 10200000.0000 28200000.0000 14400000.0000 10900000.0000 11300000.0000 15200000.0000 12800000.0000 7400000.0000 38200000.0000 5820000.0000 20500000.0000 14500000.0000 22000000.0000 19600000.0000 5880000.0000 6380000.0000 49600000.0000 16200000.0000 11500000.0000 20200000.0000 35300000.0000 L-PROLINE 230000000.0000 546000000.0000 174000000.0000 664000000.0000 690000000.0000 166000000.0000 162000000.0000 181000000.0000 257000000.0000 127000000.0000 360000000.0000 630000000.0000 180000000.0000 675000000.0000 447000000.0000 1300000000.0000 273000000.0000 95700000.0000 192000000.0000 338000000.0000 335000000.0000 340000000.0000 499000000.0000 616000000.0000 LysoPC (16:0) 78000.0000 51700.0000 200000.0000 51300.0000 44400.0000 17800.0000 79800.0000 91600.0000 21800.0000 322000.0000 182000.0000 76700.0000 281000.0000 145000.0000 483000.0000 82600.0000 318000.0000 25300.0000 10500000.0000 119000.0000 83200.0000 170000.0000 46900.0000 188000.0000 METHYL BETA-D-GALACTOSIDE 1620000.0000 2710000.0000 6840000.0000 5630000.0000 2440000.0000 17800000.0000 3440000.0000 11500000.0000 1570000.0000 6720000.0000 3710000.0000 2110000.0000 5710000.0000 15400000.0000 5690000.0000 7290000.0000 3580000.0000 8930000.0000 3020000.0000 7230000.0000 3610000.0000 9950000.0000 2690000.0000 1270000.0000 METHYLMALONATE 18100.0000 5030.0000 11100.0000 893000.0000 56100.0000 5700.0000 34700.0000 68000.0000 11800.0000 17000.0000 5660.0000 22700.0000 17300.0000 18100.0000 571000.0000 548000.0000 92000.0000 7990.0000 14100.0000 13500.0000 14900.0000 9640.0000 55100.0000 20600.0000 N(PAI)-METHYL-L-HISTIDINE 51300000.0000 28500000.0000 41100000.0000 146000000.0000 20100000.0000 23000000.0000 32800000.0000 30100000.0000 22400000.0000 9360000.0000 34600000.0000 53600000.0000 109000000.0000 49200000.0000 93700000.0000 67300000.0000 26300000.0000 2500000.0000 12400000.0000 24300000.0000 105000000.0000 12500000.0000 28100000.0000 67900000.0000 N-ACETYL-DL-GLUTAMIC ACID 4720000.0000 27500000.0000 17300000.0000 13800000.0000 12800000.0000 26500000.0000 12400000.0000 47000000.0000 20800000.0000 10600000.0000 22700000.0000 2020000.0000 19600000.0000 28200000.0000 20800000.0000 35400000.0000 3550000.0000 854000.0000 9720000.0000 5640000.0000 19500000.0000 4530000.0000 15100000.0000 24500000.0000 N-ACETYL-L-ALANINE 390000.0000 4040000.0000 414000.0000 3250000.0000 701000.0000 3270000.0000 3650000.0000 409000.0000 1340000.0000 2110000.0000 2850000.0000 4970000.0000 731000.0000 544000.0000 2510000.0000 891000.0000 500000.0000 1810000.0000 4080000.0000 1050000.0000 492000.0000 252000.0000 616000.0000 715000.0000 N-ACETYL-L-ASPARTIC ACID 2520000.0000 1130000.0000 1690000.0000 1650000.0000 5100000.0000 1210000.0000 1080000.0000 1720000.0000 2220000.0000 1830000.0000 1350000.0000 2640000.0000 842000.0000 2580000.0000 5130000.0000 2030000.0000 5850000.0000 910000.0000 947000.0000 2170000.0000 1130000.0000 1850000.0000 1510000.0000 2560000.0000 N-ACETYLNEURAMINATE 18900000.0000 22400000.0000 26900000.0000 25900000.0000 20200000.0000 20900000.0000 18800000.0000 15300000.0000 32900000.0000 12400000.0000 18000000.0000 16200000.0000 13000000.0000 27400000.0000 18000000.0000 24700000.0000 21200000.0000 3770000.0000 9380000.0000 17000000.0000 25400000.0000 10700000.0000 14000000.0000 27500000.0000 N-ACETYLPUTRESCINE 4660000.0000 5890000.0000 994000.0000 1130000.0000 2030000.0000 279000.0000 4190000.0000 2590000.0000 1890000.0000 422000.0000 1400000.0000 984000.0000 417000.0000 1000000.0000 2340000.0000 6620000.0000 961000.0000 329000.0000 1580000.0000 2080000.0000 244000.0000 2110000.0000 735000.0000 2780000.0000 NAD 362000.0000 14100000.0000 9750000.0000 8930000.0000 6940000.0000 3940000.0000 3460000.0000 6500000.0000 1280000.0000 1660000.0000 9960000.0000 6000000.0000 6880000.0000 5800000.0000 6460000.0000 10900000.0000 2140000.0000 176000.0000 1730000.0000 5790000.0000 3900000.0000 2710000.0000 8480000.0000 9000000.0000 N-ALPHA-ACETYL-L-LYSINE 4380000.0000 9410000.0000 10100000.0000 1710000.0000 1400000.0000 768000.0000 5610000.0000 2900000.0000 5350000.0000 1750000.0000 1890000.0000 1760000.0000 469000.0000 1230000.0000 901000.0000 7040000.0000 1720000.0000 1300000.0000 1020000.0000 5690000.0000 711000.0000 3300000.0000 1270000.0000 7530000.0000 N-AMIDINO-L-ASPARTATE 10500000.0000 6640000.0000 14900000.0000 3600000.0000 2740000.0000 2230000.0000 36000000.0000 1150000.0000 1910000.0000 168000.0000 6230000.0000 1090000.0000 8320000.0000 2050000.0000 2790000.0000 31200000.0000 2450000.0000 369000.0000 7140000.0000 28500000.0000 71900000.0000 1710000.0000 2220000.0000 6100000.0000 N-METHYL-D-ASPARTIC ACID 727000000.0000 1010000000.0000 1310000000.0000 1480000000.0000 976000000.0000 1420000000.0000 790000000.0000 930000000.0000 1820000000.0000 655000000.0000 1560000000.0000 1090000000.0000 1350000000.0000 1720000000.0000 593000000.0000 1390000000.0000 679000000.0000 312000000.0000 519000000.0000 788000000.0000 839000000.0000 605000000.0000 785000000.0000 1140000000.0000 Octanoylcarnitine 940000.0000 811000.0000 7690000.0000 2410000.0000 4130000.0000 1080000.0000 469000.0000 5240000.0000 1220000.0000 348000.0000 1920000.0000 7540000.0000 3310000.0000 888000.0000 1710000.0000 5020000.0000 940000.0000 84900.0000 565000.0000 377000.0000 2660000.0000 920000.0000 978000.0000 971000.0000 O-PHOSPHOSERINE 13400.0000 397000.0000 266000.0000 927000.0000 79900.0000 3070000.0000 45900.0000 55900.0000 12700000.0000 425000.0000 8960000.0000 4710000.0000 3570000.0000 16700000.0000 125000.0000 144000.0000 10400.0000 65400.0000 355000.0000 84700.0000 270000.0000 45600.0000 932000.0000 97200.0000 Pantothenic Acid 4320000.0000 2580000.0000 790000.0000 7340000.0000 29300000.0000 8010000.0000 7890000.0000 6040000.0000 4090000.0000 1660000.0000 4750000.0000 443000.0000 621000.0000 11100000.0000 28000000.0000 22100000.0000 7780000.0000 686000.0000 3260000.0000 5770000.0000 14100000.0000 7750000.0000 23600000.0000 29800000.0000 PHENETHYLAMINE 2010000.0000 3530000.0000 2580000.0000 2230000.0000 5080000.0000 2690000.0000 2550000.0000 3120000.0000 1760000.0000 2620000.0000 4510000.0000 4720000.0000 2800000.0000 3000000.0000 2770000.0000 2670000.0000 2460000.0000 3080000.0000 2430000.0000 2420000.0000 4050000.0000 2590000.0000 2510000.0000 5260000.0000 Phenylalanine 78900000.0000 165000000.0000 112000000.0000 112000000.0000 199000000.0000 119000000.0000 112000000.0000 105000000.0000 102000000.0000 85800000.0000 101000000.0000 204000000.0000 75900000.0000 191000000.0000 117000000.0000 185000000.0000 156000000.0000 58000000.0000 90900000.0000 221000000.0000 186000000.0000 125000000.0000 169000000.0000 290000000.0000 Phenylalanine-HCOOH 14200000.0000 29400000.0000 19400000.0000 19700000.0000 35200000.0000 21800000.0000 20000000.0000 19200000.0000 19100000.0000 15800000.0000 18000000.0000 37500000.0000 13100000.0000 33700000.0000 20700000.0000 33100000.0000 27700000.0000 10200000.0000 16100000.0000 39000000.0000 33000000.0000 21600000.0000 30300000.0000 52500000.0000 PHOSPHOCHOLINE 681000000.0000 1320000000.0000 370000000.0000 545000000.0000 1160000000.0000 124000000.0000 325000000.0000 704000000.0000 975000000.0000 82300000.0000 402000000.0000 322000000.0000 150000000.0000 746000000.0000 1120000000.0000 1160000000.0000 263000000.0000 52300000.0000 117000000.0000 241000000.0000 643000000.0000 456000000.0000 167000000.0000 759000000.0000 PICOLINIC ACID 776000.0000 2780000.0000 2970000.0000 1500000.0000 3510000.0000 3260000.0000 772000.0000 3220000.0000 963000.0000 1170000.0000 2410000.0000 1500000.0000 827000.0000 5100000.0000 2210000.0000 7740000.0000 1610000.0000 609000.0000 1500000.0000 4550000.0000 3030000.0000 627000.0000 1920000.0000 2870000.0000 PIPECOLATE/L-PIPECOLIC ACID 9510000.0000 16800000.0000 14600000.0000 18900000.0000 28200000.0000 9180000.0000 24400000.0000 11800000.0000 11700000.0000 6410000.0000 9400000.0000 19100000.0000 7940000.0000 16500000.0000 14700000.0000 32600000.0000 9200000.0000 846000.0000 8870000.0000 8030000.0000 10400000.0000 10900000.0000 8600000.0000 31200000.0000 Proprionylcarnitine 181000000.0000 174000000.0000 187000000.0000 432000000.0000 232000000.0000 196000000.0000 196000000.0000 121000000.0000 112000000.0000 48300000.0000 246000000.0000 287000000.0000 53800000.0000 511000000.0000 184000000.0000 340000000.0000 101000000.0000 24900000.0000 132000000.0000 214000000.0000 355000000.0000 39000000.0000 165000000.0000 287000000.0000 QUINATE 124000.0000 29500.0000 783000.0000 84000.0000 372000.0000 90600.0000 6400.0000 149000.0000 35600.0000 198000.0000 33200.0000 46800.0000 13800.0000 202000.0000 29500.0000 445000.0000 347000.0000 924000.0000 204000.0000 1100000.0000 154000.0000 377000.0000 270000.0000 109000.0000 Ribulose 5-Phosphate 586000.0000 258000.0000 404000.0000 634000.0000 426000.0000 483000.0000 290000.0000 1830000.0000 364000.0000 1270000.0000 1130000.0000 2060000.0000 223000.0000 1140000.0000 1220000.0000 1730000.0000 1910000.0000 1590000.0000 846000.0000 2580000.0000 346000.0000 2250000.0000 1850000.0000 557000.0000 S-CARBOXYMETHYL-L-CYSTEINE 140000.0000 344000.0000 1790000.0000 1090000.0000 224000.0000 320000.0000 17800.0000 292000.0000 72700.0000 972000.0000 950000.0000 6930.0000 525000.0000 109000.0000 144000.0000 386000.0000 5900.0000 709000.0000 23800.0000 90000.0000 10200.0000 6120.0000 13100.0000 34600.0000 SN-GLYCEROL 3-PHOSPHATE 108000000.0000 293000000.0000 200000000.0000 266000000.0000 265000000.0000 207000000.0000 192000000.0000 163000000.0000 111000000.0000 67800000.0000 195000000.0000 246000000.0000 100000000.0000 182000000.0000 144000000.0000 347000000.0000 187000000.0000 58400000.0000 161000000.0000 321000000.0000 187000000.0000 186000000.0000 282000000.0000 259000000.0000 SUCCINATE 3390000.0000 4840000.0000 5470000.0000 7700000.0000 6550000.0000 7100000.0000 5380000.0000 5270000.0000 2970000.0000 1490000.0000 3550000.0000 6040000.0000 2390000.0000 6570000.0000 2860000.0000 14200000.0000 2900000.0000 750000.0000 2520000.0000 5160000.0000 5690000.0000 4870000.0000 6070000.0000 12100000.0000 TAURINE 82100000.0000 40400000.0000 59000000.0000 41700000.0000 79400000.0000 44900000.0000 57200000.0000 74800000.0000 105000000.0000 79300000.0000 53800000.0000 68200000.0000 46000000.0000 71800000.0000 59100000.0000 43700000.0000 107000000.0000 24200000.0000 51000000.0000 60600000.0000 78800000.0000 58300000.0000 56300000.0000 53400000.0000 THREONINE/HOMOSERINE 45100000.0000 108000000.0000 77100000.0000 152000000.0000 207000000.0000 183000000.0000 140000000.0000 58900000.0000 115000000.0000 97000000.0000 78100000.0000 102000000.0000 46000000.0000 128000000.0000 51600000.0000 63200000.0000 84600000.0000 28100000.0000 101000000.0000 81000000.0000 143000000.0000 32000000.0000 153000000.0000 137000000.0000 THYMINE 4900000.0000 3680000.0000 713000.0000 5590000.0000 2490000.0000 759000.0000 3930000.0000 3900000.0000 6640000.0000 883000.0000 5720000.0000 10800000.0000 2560000.0000 1670000.0000 3220000.0000 1970000.0000 8150000.0000 1480000.0000 12500000.0000 1530000.0000 12900000.0000 280000.0000 5590000.0000 6740000.0000 TRANS-CINNAMATE 783000.0000 1200000.0000 1330000.0000 1150000.0000 1320000.0000 884000.0000 1990000.0000 922000.0000 1260000.0000 1870000.0000 971000.0000 2040000.0000 799000.0000 1310000.0000 1390000.0000 1100000.0000 1180000.0000 905000.0000 1050000.0000 1380000.0000 1290000.0000 1150000.0000 728000.0000 1160000.0000 Trazodone 1200.0000 437000.0000 10400.0000 6650000.0000 Tryptophan 19800000.0000 34900000.0000 20000000.0000 23300000.0000 44900000.0000 20800000.0000 25700000.0000 21800000.0000 22600000.0000 16900000.0000 19000000.0000 37000000.0000 14900000.0000 33100000.0000 21300000.0000 32600000.0000 34200000.0000 11300000.0000 22900000.0000 29900000.0000 39100000.0000 17800000.0000 36600000.0000 60200000.0000 Tryptophan-2,3,3-D3 405000000.0000 156000000.0000 137000000.0000 299000000.0000 196000000.0000 114000000.0000 120000000.0000 369000000.0000 538000000.0000 236000000.0000 228000000.0000 249000000.0000 121000000.0000 163000000.0000 259000000.0000 46700000.0000 156000000.0000 126000000.0000 438000000.0000 235000000.0000 251000000.0000 56000000.0000 348000000.0000 188000000.0000 Tryptophan-2,3,3-D3-NH3 131000000.0000 49900000.0000 43100000.0000 98400000.0000 64100000.0000 37100000.0000 39400000.0000 122000000.0000 182000000.0000 78200000.0000 72400000.0000 83100000.0000 37700000.0000 51500000.0000 84300000.0000 14900000.0000 49900000.0000 40300000.0000 142000000.0000 75200000.0000 79900000.0000 17600000.0000 114000000.0000 60700000.0000 Tryptophan-NH3 6330000.0000 11000000.0000 6350000.0000 7500000.0000 14600000.0000 6770000.0000 8410000.0000 7030000.0000 7430000.0000 5510000.0000 6110000.0000 12000000.0000 4660000.0000 10500000.0000 6730000.0000 10600000.0000 11000000.0000 3530000.0000 7190000.0000 9520000.0000 12400000.0000 5650000.0000 11900000.0000 19300000.0000 URACIL 2560000.0000 3220000.0000 1540000.0000 3430000.0000 3790000.0000 2440000.0000 3190000.0000 5230000.0000 4580000.0000 2210000.0000 3460000.0000 5710000.0000 1970000.0000 5040000.0000 3110000.0000 3900000.0000 5520000.0000 3260000.0000 7020000.0000 3320000.0000 6720000.0000 4080000.0000 4370000.0000 7870000.0000 URATE 9260000.0000 20400000.0000 8400000.0000 6930000.0000 40800000.0000 12500000.0000 19100000.0000 3800000.0000 3860000.0000 6750000.0000 6130000.0000 32600000.0000 4600000.0000 14400000.0000 10300000.0000 19400000.0000 35400000.0000 12500000.0000 13900000.0000 48800000.0000 36800000.0000 24600000.0000 37800000.0000 64000000.0000 URIDINE 5110000.0000 3990000.0000 9520000.0000 4500000.0000 11900000.0000 10700000.0000 6940000.0000 16400000.0000 5300000.0000 8860000.0000 9510000.0000 14200000.0000 1540000.0000 12100000.0000 7980000.0000 8670000.0000 9440000.0000 4010000.0000 9430000.0000 14800000.0000 13800000.0000 5720000.0000 11500000.0000 19000000.0000 XANTHOSINE 45500.0000 18000.0000 513000.0000 38800.0000 168000.0000 970000.0000 188000.0000 280000.0000 32900.0000 877000.0000 582000.0000 71300.0000 114000.0000 656000.0000 167000.0000 47800.0000 57900.0000 948000.0000 1430000.0000 1050000.0000 1840000.0000 485000.0000 1180000.0000 1080000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum (R)-MALATE 1.12 92824 157.0108 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.74 535 102.0552 2'-DEOXYADENOSINE 5.94 13730 252.1093 3-AMINO-4-HYDROXYBENZOIC ACID 1.89 65083 154.0477 3'-CMP 1.5 6131 324.0588 3-HYDROXY-3-METHYLGLUTARATE 2.98 1662 185.0421 3-METHOXYTYRAMINE 6.28 1669 168.1018 3-SULFINO-L-ALANINE 0.85 1549098 154.0169 3-UREIDOPROPIONATE 1.23 111 133.0608 4-AMINOBUTANOATE 0.8 119 104.0707 4-HYDROXY-L-PHENYLGLYCINE 0.96 36143 168.0655 4-HYDROXYPROLINE 0.74 5810 132.0657 4-IMIDAZOLEACETIC ACID 1.1 96215 127.0506 4-O-Methylgallic Acid 7.07 78016 185.0439 5-METHYLCYTOSINE HYDROCLORIDE 1.12 65040 126.0664 5-OXO-L-PROLINE 1.89 7405 130.0504 Acetaminophen/Paracetamol 7.04 1983 152.0706 ADENINE 1.77 190 136.0618 ADENOSINE 5'-MONOPHOSPHATE 1.79 6083 348.0707 ALANINE/SARCOSINE 0.71 90.0552 ALDO/KETO-HEXOSE 0.72 203.0523 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 1.04 162.0764 ANTHRANILATE/4-AMINOBENZOATE 7.96 138.0551 ASPARTATE 0.72 5960 134.0452 BETAINE 0.81 247 118.0864 Caffeine 13C3 7.89 198.0985 Caffeine-D3 7.88 13001298 198.1065 CITRAMALATE 2.34 1081 171.0262 CITRATE 2.12 311 215.0169 CITRULLINE 0.77 9750 176.1029 CMP 1.06 6131 324.0584 CREATINE 0.88 586 132.077 Creatine-D3 0.88 135.0957 CREATININE 0.89 588 114.0666 CYS-GLY 0.89 439498 179.0486 CYTIDINE 5'-DIPHOSPHOCHOLINE 0.91 13804 489.1165 CYTOSINE 0.83 597 112.0507 D-(+)-RAFFINOSE 0.97 439242 527.159 Decanoylcarnitine 11.47 10245190 316.2487 D-GLUCOSAMINE 6-PHOSPHATE 0.85 440997 260.0529 DIETHANOLAMINE 0.71 8113 106.0863 DIHYDROXYACETONE PHOSPHATE 0.91 668 171.0051 Dodecanoylcarnitine 12.62 168381 344.2797 ERYTHRITOL 0.96 222285 145.05 Gallic Acid 7.14 370 171.0349 GLUCOSAMINE/MANNOSAMINE 0.73 180.087 GLUCOSE/FRUCTOSE-PHOSPHATE 0.88 283.0193 Glutathione 1.57 124886 330.0724 Glutathione Disulfide_R1 3.99 307.083 Glutathione Disulfide_R2 3.99 613.1581 GLYCEROL 0.8 753 115.0394 GUANINE 1.4 764 152.0569 HEXOSE-6-PHOSPHATE 0.88 261.0362 HEXOSE-DISACCHARIDE 0.94 365.1045 Hippuric Acid 7.97 464 180.0654 Hydroxyhippuric acid 7.97 10253 196.0393 HYPOTAURINE 0.71 107812 110.0272 HYPOXANTHINE 2.01 790 137.0462 Isobutyrylcarnitine/Butyrylcarnitine 7.37 232.1541 ISOCITRIC ACID 1.19 1198 215.0168 Isovalerylcarnitine/Valerylcarnitine 7.95 246.1699 KYNURENINE 6.33 846 209.0922 L-(+)-Lactic Acid 0.85 107689 91.0391 L-CARNITINE 0.9 10917 162.1123 L-CYSTEIC ACID 0.86 72886 170.0119 L-CYSTEINE 0.75 5862 122.0274 Leucine 2.34 857 132.1022 Levofloxacin 8.52 149096 362.1517 L-GLUTAMINE 0.72 5961 147.0767 Lidocaine 8.39 3676 235.1806 L-Isoleucine 2.06 6306 132.1022 LL-2,6-DIAMINOHEPTANEDIOATE 0.82 439283 191.1031 L-Leucine-D10 2.3 16213587 142.1651 L-METHIONINE 1.34 6137 150.0585 L-PROLINE 0.84 145742 116.0708 LysoPC (16:0) 13.68 460602 496.3418 METHYL BETA-D-GALACTOSIDE 1.04 94214 217.0682 METHYLMALONATE 2.88 487 141.0185 N(PAI)-METHYL-L-HISTIDINE 0.71 64969 170.0924 N-ACETYL-DL-GLUTAMIC ACID 2.28 185 190.0712 N-ACETYL-L-ALANINE 2.38 88064 154.0461 N-ACETYL-L-ASPARTIC ACID 1.57 65065 176.0554 N-ACETYLNEURAMINATE 0.9 439197 310.1138 N-ACETYLPUTRESCINE 1.06 122356 131.1182 NAD 3.78 5893 664.1205 N-ALPHA-ACETYL-L-LYSINE 1.01 92907 189.1234 N-AMIDINO-L-ASPARTATE 0.83 439918 176.0664 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0604 Octanoylcarnitine 10.29 123701 288.2176 O-PHOSPHOSERINE 0.82 106 186.0163 Pantothenic Acid 6.6 6613 220.1185 PHENETHYLAMINE 6.88 1001 122.0965 Phenylalanine 6.05 6140 166.0868 Phenylalanine-HCOOH 6.05 120.0809 PHOSPHOCHOLINE 0.72 1014 184.073 PICOLINIC ACID 1.31 1018 124.0398 PIPECOLATE/L-PIPECOLIC ACID 1.17 439227 130.0864 Proprionylcarnitine 6.58 218.1385 QUINATE 0.91 6508 215.0491 Ribulose 5-Phosphate 0.9 439184 C00199 231.0271 S-CARBOXYMETHYL-L-CYSTEINE 0.89 193653 180.033 SN-GLYCEROL 3-PHOSPHATE 0.9 439162 173.0209 SUCCINATE 2.29 1110 141.016 TAURINE 0.71 1123 126.0247 THREONINE/HOMOSERINE 0.72 120.0657 THYMINE 3.26 1135 127.0506 TRANS-CINNAMATE 9.76 444539 149.0601 Trazodone 9.83 5533 372.1594 Tryptophan 7.6 6305 205.0972 Tryptophan-2,3,3-D3 7.6 208.1166 Tryptophan-2,3,3-D3-NH3 7.6 191.0894 Tryptophan-NH3 7.6 188.0704 URACIL 1.37 1174 113.0348 URATE 1.85 1175 169.0358 URIDINE 2.81 6029 267.0589 XANTHOSINE 6.1 64959 285.0835 METABOLITES_END #END