#METABOLOMICS WORKBENCH amitch_20160506_110537 DATATRACK_ID:618 STUDY_ID:ST000424 ANALYSIS_ID:AN000674 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 NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 121079 121095 121089 120257 114300 121087 121091 117323 115165 114647 121364 121358 114291 118601 116709 116736 120237 115342 117751 115333 115347 121063 120240 116707 Factors DONOR CAUSE OF DEATH:Anoxia | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | 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:M | Hep C Positive Donor:YES 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:F | 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:Cerebrovascular/Stroke | SEX:F | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:CVA | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:CVA | 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:F | 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: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 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:Trauma | SEX:M | Hep C Positive Donor:NO DONOR CAUSE OF DEATH:Trauma | SEX:M | Hep C Positive Donor:NO 2-AMINOETHYL DIHYDROGEN PHOSPHATE 1880000.0000 5620000.0000 2750000.0000 6230000.0000 2860000.0000 8360000.0000 2780000.0000 3670000.0000 3540000.0000 3060000.0000 22500000.0000 4160000.0000 6220000.0000 4510000.0000 6090000.0000 20200000.0000 970000.0000 1080000.0000 2530000.0000 3680000.0000 5540000.0000 4700000.0000 6530000.0000 6630000.0000 2-Hydroxyhippuric acid 41400.0000 79200.0000 526000.0000 5710000.0000 32600.0000 165000.0000 150000.0000 52700.0000 16000.0000 16900.0000 88400.0000 53600.0000 4190000.0000 603000.0000 95100.0000 1430000.0000 216000.0000 4060.0000 3640.0000 307000.0000 19000.0000 2310.0000 26000.0000 2430.0000 3-HYDROXY-3-METHYLGLUTARATE 17700.0000 51700.0000 21300.0000 164000.0000 141000.0000 290000.0000 56000.0000 253000.0000 9360.0000 25000.0000 26500.0000 136000.0000 368000.0000 1590000.0000 976000.0000 1770000.0000 79600.0000 79300.0000 26700.0000 213000.0000 126000.0000 165000.0000 228000.0000 21200.0000 5-OXO-L-PROLINE 12900000.0000 24800000.0000 17900000.0000 32600000.0000 18500000.0000 14500000.0000 23500000.0000 39600000.0000 12000000.0000 33800000.0000 26600000.0000 11800000.0000 35800000.0000 23900000.0000 40600000.0000 34400000.0000 19500000.0000 11800000.0000 13800000.0000 35800000.0000 25800000.0000 27400000.0000 30800000.0000 24000000.0000 6-PHOSPHOGLUCONIC ACID 869000.0000 5380000.0000 3010000.0000 3850000.0000 2020000.0000 4250000.0000 3770000.0000 6110000.0000 90900.0000 427000.0000 1120000.0000 1060000.0000 4810000.0000 486000.0000 15900000.0000 3850000.0000 936000.0000 712000.0000 1100000.0000 5730000.0000 2480000.0000 3750000.0000 8960000.0000 7580000.0000 ADENINE 1610000.0000 2140000.0000 1950000.0000 1610000.0000 640000.0000 2400000.0000 2120000.0000 580000.0000 356000.0000 342000.0000 431000.0000 758000.0000 4760000.0000 2170000.0000 2130000.0000 3340000.0000 3190000.0000 85400.0000 2380000.0000 3320000.0000 3170000.0000 3010000.0000 2450000.0000 519000.0000 ADENOSINE 5'-MONOPHOSPHATE 24400000.0000 48700000.0000 18700000.0000 71900000.0000 39800000.0000 51300000.0000 44700000.0000 76600000.0000 2440000.0000 18700000.0000 49800000.0000 44100000.0000 70700000.0000 56700000.0000 65700000.0000 82000000.0000 16900000.0000 15800000.0000 25000000.0000 61800000.0000 63600000.0000 43200000.0000 59700000.0000 39100000.0000 ALPHA-HYDROXYISOBUTYRIC ACID 786000.0000 1990000.0000 1570000.0000 3190000.0000 2310000.0000 1170000.0000 1200000.0000 2790000.0000 179000.0000 1130000.0000 1210000.0000 804000.0000 5450000.0000 3310000.0000 3180000.0000 4540000.0000 573000.0000 504000.0000 554000.0000 4320000.0000 1640000.0000 596000.0000 1750000.0000 927000.0000 Ascorbic acid 9740000.0000 5800000.0000 3890000.0000 52600000.0000 10200000.0000 22500000.0000 29400000.0000 8440000.0000 2090.0000 640000.0000 10400000.0000 3680000.0000 11200000.0000 5090000.0000 93500000.0000 2990000.0000 3480.0000 3610.0000 11400000.0000 43800000.0000 8790000.0000 16000000.0000 12600000.0000 15400000.0000 C6H12O6-HEXOSE/KETOSE/INOSITOL 28900000.0000 39000000.0000 30400000.0000 18000000.0000 28400000.0000 82300000.0000 42700000.0000 49200000.0000 33000000.0000 21400000.0000 42700000.0000 13000000.0000 34200000.0000 27300000.0000 74400000.0000 65500000.0000 42900000.0000 37900000.0000 55600000.0000 112000000.0000 25200000.0000 24700000.0000 88100000.0000 47300000.0000 CITRAMALATE 31800.0000 188000.0000 37100.0000 69300.0000 8110.0000 230000.0000 60200.0000 161000.0000 8660.0000 66100.0000 15400.0000 19000.0000 130000.0000 340000.0000 1360000.0000 844000.0000 53700.0000 292000.0000 3780.0000 177000.0000 23900.0000 81200.0000 99500.0000 864000.0000 CITRATE 755000.0000 3260000.0000 3740000.0000 3830000.0000 3470000.0000 1610000.0000 1210000.0000 2100000.0000 589000.0000 2190000.0000 1460000.0000 2150000.0000 1290000.0000 1270000.0000 4430000.0000 2250000.0000 428000.0000 950000.0000 517000.0000 1060000.0000 3240000.0000 2210000.0000 2520000.0000 1210000.0000 CITRIC ACID-13C6 11200000.0000 40300000.0000 31400000.0000 20000000.0000 8770000.0000 15700000.0000 7190000.0000 11600000.0000 13600000.0000 21700000.0000 16400000.0000 8830000.0000 27400000.0000 24400000.0000 5540000.0000 35800000.0000 22200000.0000 2320000.0000 9210000.0000 12000000.0000 62000000.0000 10900000.0000 50200000.0000 30700000.0000 CMP 1140000.0000 1730000.0000 1100000.0000 2970000.0000 1500000.0000 1940000.0000 1470000.0000 2310000.0000 188000.0000 1080000.0000 2000000.0000 1400000.0000 2240000.0000 1900000.0000 3050000.0000 1710000.0000 442000.0000 693000.0000 834000.0000 1150000.0000 2730000.0000 1580000.0000 1770000.0000 1500000.0000 CREATINE 715000.0000 913000.0000 1450000.0000 369000.0000 95800.0000 765000.0000 3140000.0000 2650000.0000 383000.0000 452000.0000 859000.0000 636000.0000 1790000.0000 393000.0000 1340000.0000 1280000.0000 510000.0000 67900.0000 309000.0000 524000.0000 3240000.0000 554000.0000 475000.0000 133000.0000 D-(+)-RAFFINOSE 827000.0000 4770000.0000 5870000.0000 3610000.0000 3990000.0000 3230000.0000 3740000.0000 2500000.0000 3950000.0000 8190000.0000 2710000.0000 2140000.0000 5650000.0000 4710000.0000 2460000.0000 3230000.0000 3920000.0000 5510000.0000 1570000.0000 4500000.0000 3420000.0000 5800000.0000 3690000.0000 4210000.0000 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 724000.0000 978000.0000 122000.0000 306000.0000 1150000.0000 3530000.0000 985000.0000 2450000.0000 263000.0000 526000.0000 3600000.0000 300000.0000 467000.0000 696000.0000 3460000.0000 4590000.0000 2240000.0000 620000.0000 2050000.0000 4030000.0000 4120000.0000 132000.0000 2770000.0000 695000.0000 DIHYDROXYACETONE PHOSPHATE 3670000.0000 7760000.0000 2590000.0000 4900000.0000 5050000.0000 4260000.0000 8000000.0000 3620000.0000 1060000.0000 6810000.0000 4840000.0000 615000.0000 5010000.0000 4820000.0000 12800000.0000 2660000.0000 2180000.0000 9130000.0000 4600000.0000 5190000.0000 815000.0000 9580000.0000 6170000.0000 8460000.0000 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 3800000.0000 10500000.0000 6180000.0000 8900000.0000 5130000.0000 7670000.0000 8580000.0000 7300000.0000 6100000.0000 7930000.0000 8120000.0000 3000000.0000 15300000.0000 7650000.0000 10500000.0000 6860000.0000 6240000.0000 8880000.0000 4440000.0000 6560000.0000 5620000.0000 10300000.0000 10300000.0000 12000000.0000 D-SACCHARIC ACID 1280000.0000 1980000.0000 1680000.0000 3650000.0000 700000.0000 4150000.0000 1550000.0000 2320000.0000 51000.0000 633000.0000 2470000.0000 135000.0000 6010000.0000 2910000.0000 5770000.0000 6610000.0000 103000.0000 486000.0000 413000.0000 2890000.0000 3330000.0000 2990000.0000 5950000.0000 1990000.0000 ETHYLMALONIC ACID 17600.0000 163000.0000 146000.0000 153000.0000 39700.0000 85500.0000 162000.0000 101000.0000 5450.0000 98400.0000 66600.0000 29600.0000 73400.0000 2920000.0000 924000.0000 854000.0000 76800.0000 50400.0000 11900.0000 145000.0000 23100.0000 173000.0000 154000.0000 17300.0000 Fructose 1,6-bisphosphate 1890000.0000 6710000.0000 1000000.0000 1720000.0000 2670000.0000 1140000.0000 1910000.0000 1920000.0000 520000.0000 5540000.0000 2370000.0000 1530000.0000 1340000.0000 2450000.0000 4430000.0000 105000.0000 233000.0000 3320000.0000 1370000.0000 1410000.0000 468000.0000 3960000.0000 225000.0000 4230000.0000 FUMARATE 1460000.0000 4060000.0000 3040000.0000 4420000.0000 4500000.0000 3150000.0000 4880000.0000 5860000.0000 518000.0000 1500000.0000 2340000.0000 1820000.0000 5310000.0000 2470000.0000 8930000.0000 3230000.0000 1570000.0000 2980000.0000 1960000.0000 8300000.0000 2080000.0000 3270000.0000 4100000.0000 5290000.0000 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 28200000.0000 39300000.0000 39800000.0000 31400000.0000 70000000.0000 54800000.0000 47100000.0000 31500000.0000 14300000.0000 108000000.0000 56400000.0000 17300000.0000 101000000.0000 25800000.0000 99600000.0000 103000000.0000 36700000.0000 78900000.0000 44000000.0000 76000000.0000 91200000.0000 41400000.0000 46800000.0000 50000000.0000 GLUCOSE/FRUCTOSE [M+Cl]- 1260000.0000 2330000.0000 1930000.0000 997000.0000 1320000.0000 4000000.0000 2580000.0000 3240000.0000 3300000.0000 1190000.0000 1990000.0000 733000.0000 1510000.0000 1820000.0000 3030000.0000 3900000.0000 2430000.0000 2390000.0000 2560000.0000 5010000.0000 1180000.0000 1150000.0000 5000000.0000 2840000.0000 GLUTARATE 5960.0000 311000.0000 64800.0000 216000.0000 165000.0000 73100.0000 105000.0000 111000.0000 21800.0000 184000.0000 31500.0000 72900.0000 613000.0000 59200.0000 1120000.0000 158000.0000 72400.0000 15700.0000 10300.0000 232000.0000 243000.0000 104000.0000 158000.0000 73200.0000 GLUTATHIONE 24800000.0000 18200000.0000 45200000.0000 15200000.0000 47800000.0000 112000000.0000 110000000.0000 32900000.0000 2880000.0000 23700000.0000 57300000.0000 23200000.0000 85400000.0000 40100000.0000 40200000.0000 21900000.0000 4360000.0000 8940000.0000 29100000.0000 26400000.0000 39000000.0000 29500000.0000 15300000.0000 19300000.0000 Glyceraldehyde 6340000.0000 10200000.0000 8150000.0000 5200000.0000 6640000.0000 17900000.0000 11300000.0000 12700000.0000 9070000.0000 6580000.0000 9730000.0000 3600000.0000 9230000.0000 7460000.0000 16800000.0000 16000000.0000 10700000.0000 8840000.0000 11000000.0000 23500000.0000 6800000.0000 6840000.0000 20800000.0000 11500000.0000 GLYCERALDEHYDE/LACTATE 35500000.0000 87800000.0000 64600000.0000 106000000.0000 31500000.0000 60100000.0000 79100000.0000 114000000.0000 36800000.0000 62200000.0000 90300000.0000 25500000.0000 81000000.0000 62100000.0000 147000000.0000 78500000.0000 68700000.0000 65600000.0000 63100000.0000 106000000.0000 47000000.0000 88200000.0000 113000000.0000 117000000.0000 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 63700000.0000 95100000.0000 54400000.0000 135000000.0000 80500000.0000 149000000.0000 120000000.0000 127000000.0000 28700000.0000 35000000.0000 85100000.0000 38600000.0000 150000000.0000 73400000.0000 212000000.0000 159000000.0000 63600000.0000 73000000.0000 53400000.0000 134000000.0000 68700000.0000 98500000.0000 166000000.0000 173000000.0000 Guanosine 909000.0000 2710000.0000 1390000.0000 2210000.0000 1120000.0000 1020000.0000 2160000.0000 1240000.0000 673000.0000 1770000.0000 1570000.0000 372000.0000 4110000.0000 1920000.0000 1760000.0000 1900000.0000 1130000.0000 770000.0000 832000.0000 2070000.0000 2520000.0000 3260000.0000 1280000.0000 1940000.0000 HEXOSE ALCOHOL 9600000.0000 10800000.0000 7570000.0000 41200.0000 6470000.0000 8680000.0000 14900000.0000 158000.0000 311000.0000 8500000.0000 10800000.0000 7380000.0000 206000.0000 479000.0000 29100000.0000 452000.0000 10700000.0000 257000.0000 7810000.0000 743000.0000 7590000.0000 8310000.0000 527000.0000 11800000.0000 HYPOXANTHINE 19800000.0000 62200000.0000 34300000.0000 52900000.0000 22900000.0000 37700000.0000 40700000.0000 46200000.0000 20900000.0000 35600000.0000 40800000.0000 8940000.0000 45400000.0000 41000000.0000 71300000.0000 49000000.0000 39300000.0000 29100000.0000 25700000.0000 59000000.0000 34000000.0000 33400000.0000 47500000.0000 60600000.0000 INOSINE 24000000.0000 85300000.0000 75000000.0000 74000000.0000 33400000.0000 48100000.0000 57500000.0000 62300000.0000 38800000.0000 63700000.0000 60800000.0000 15000000.0000 89500000.0000 73400000.0000 63200000.0000 70500000.0000 64900000.0000 51400000.0000 38700000.0000 60800000.0000 57700000.0000 91500000.0000 60900000.0000 70700000.0000 L-GLUTAMIC ACID 77600000.0000 51000000.0000 31200000.0000 50400000.0000 51500000.0000 114000000.0000 54800000.0000 109000000.0000 15000000.0000 21000000.0000 119000000.0000 46600000.0000 56100000.0000 33400000.0000 170000000.0000 137000000.0000 28500000.0000 30300000.0000 79000000.0000 150000000.0000 78600000.0000 33200000.0000 92300000.0000 55900000.0000 L-GLUTAMINE 15300000.0000 19100000.0000 19300000.0000 17900000.0000 12800000.0000 44600000.0000 36300000.0000 37000000.0000 10700000.0000 18600000.0000 28300000.0000 10800000.0000 12300000.0000 27700000.0000 60800000.0000 46400000.0000 16700000.0000 6660000.0000 22200000.0000 46500000.0000 25900000.0000 16000000.0000 46200000.0000 19000000.0000 MALATE 45600000.0000 103000000.0000 83100000.0000 80800000.0000 75300000.0000 73000000.0000 110000000.0000 130000000.0000 19400000.0000 37400000.0000 60600000.0000 56000000.0000 88700000.0000 44100000.0000 139000000.0000 84800000.0000 53700000.0000 44700000.0000 52800000.0000 122000000.0000 73500000.0000 84400000.0000 103000000.0000 90200000.0000 Mono-(2-Ethylhexyl) Phthalate Dimer 3950.0000 22800.0000 5320.0000 7360.0000 10800.0000 9390.0000 35600.0000 11300.0000 8990.0000 345000.0000 6770.0000 20700.0000 8170.0000 113000.0000 15500.0000 22200.0000 2680000.0000 14900.0000 6610.0000 49500.0000 29900.0000 78300.0000 20500.0000 39300.0000 N-ACETYL-DL-GLUTAMIC ACID 3150000.0000 15000000.0000 1330000.0000 3390000.0000 2670000.0000 6290000.0000 3920000.0000 8190000.0000 120000.0000 3650000.0000 5770000.0000 3740000.0000 655000.0000 6100000.0000 9000000.0000 4250000.0000 2160000.0000 728000.0000 2320000.0000 5990000.0000 7090000.0000 961000.0000 4680000.0000 1460000.0000 N-ACETYL-L-ASPARTIC ACID 885000.0000 1300000.0000 3380000.0000 3140000.0000 1820000.0000 2560000.0000 3990000.0000 1290000.0000 168000.0000 1540000.0000 3210000.0000 557000.0000 5520000.0000 5570000.0000 2560000.0000 1240000.0000 314000.0000 642000.0000 681000.0000 2090000.0000 2580000.0000 4880000.0000 1050000.0000 1530000.0000 N-ACETYLNEURAMINATE 2330000.0000 4370000.0000 5770000.0000 5250000.0000 4180000.0000 3750000.0000 7170000.0000 6860000.0000 654000.0000 3840000.0000 5320000.0000 2560000.0000 5530000.0000 3560000.0000 5370000.0000 7610000.0000 1860000.0000 1260000.0000 3020000.0000 4220000.0000 13300000.0000 5250000.0000 2520000.0000 3150000.0000 NICOTINAMIDE 118000.0000 563000.0000 66800.0000 586000.0000 111000.0000 116000.0000 119000.0000 545000.0000 48300.0000 229000.0000 365000.0000 49700.0000 223000.0000 316000.0000 588000.0000 112000.0000 136000.0000 214000.0000 265000.0000 422000.0000 155000.0000 300000.0000 424000.0000 639000.0000 O-PHOSPHOSERINE 452000.0000 6670.0000 7590.0000 75400.0000 4280.0000 380000.0000 2820.0000 41600.0000 3090000.0000 267000.0000 719000.0000 13300.0000 15300.0000 134000.0000 19000.0000 6840.0000 8110.0000 3790000.0000 59600.0000 9860.0000 Salicylic Acid-D4 2100000.0000 7830000.0000 7030000.0000 3400000.0000 1520000.0000 2280000.0000 2510000.0000 2480000.0000 2070000.0000 5380000.0000 2250000.0000 1400000.0000 5220000.0000 4690000.0000 899000.0000 5820000.0000 6060000.0000 606000.0000 2040000.0000 3100000.0000 11800000.0000 2780000.0000 6730000.0000 4350000.0000 SUCCINATE 19800000.0000 50600000.0000 31600000.0000 56400000.0000 35600000.0000 39400000.0000 49600000.0000 62100000.0000 7670000.0000 16200000.0000 44300000.0000 18700000.0000 55200000.0000 26500000.0000 112000000.0000 62500000.0000 21300000.0000 29400000.0000 27500000.0000 96000000.0000 31100000.0000 30500000.0000 54700000.0000 45900000.0000 SUCCINIC ACID-13C4 654000.0000 2380000.0000 2490000.0000 1070000.0000 304000.0000 670000.0000 763000.0000 749000.0000 683000.0000 1690000.0000 702000.0000 428000.0000 1680000.0000 1570000.0000 78200.0000 1820000.0000 2100000.0000 66300.0000 268000.0000 899000.0000 3720000.0000 991000.0000 2190000.0000 1400000.0000 Succinic-2,2,3,3-D4 Acid 2940000.0000 10100000.0000 10200000.0000 4670000.0000 1930000.0000 3270000.0000 3440000.0000 3270000.0000 3030000.0000 7270000.0000 3170000.0000 2060000.0000 7130000.0000 6630000.0000 1100000.0000 8050000.0000 8810000.0000 776000.0000 2920000.0000 4300000.0000 15800000.0000 4140000.0000 9280000.0000 6280000.0000 TARTARIC ACID 16700.0000 353000.0000 237000.0000 399000.0000 229000.0000 118000.0000 100000.0000 37800.0000 23400.0000 140000.0000 37400.0000 20500.0000 191000.0000 351000.0000 70100.0000 2300000.0000 29300.0000 37100.0000 18000.0000 28200.0000 17300.0000 800000.0000 42600.0000 272000.0000 TAURINE 39600000.0000 66500000.0000 55200000.0000 72600000.0000 47200000.0000 54600000.0000 60800000.0000 53700000.0000 13800000.0000 56000000.0000 98000000.0000 26000000.0000 67900000.0000 39800000.0000 78300000.0000 61300000.0000 39900000.0000 39700000.0000 80300000.0000 95700000.0000 86900000.0000 93700000.0000 83800000.0000 62900000.0000 THREONINE/HOMOSERINE 1410000.0000 1820000.0000 1270000.0000 4820000.0000 1440000.0000 4110000.0000 4870000.0000 6190000.0000 1160000.0000 2800000.0000 3070000.0000 164000.0000 2850000.0000 1500000.0000 1540000.0000 5560000.0000 4090000.0000 995000.0000 4230000.0000 6680000.0000 2090000.0000 2090000.0000 7700000.0000 3010000.0000 Tryptophan-2,3,3-D3 1500000.0000 6550000.0000 5950000.0000 2700000.0000 1000000.0000 1740000.0000 1990000.0000 1930000.0000 1610000.0000 4170000.0000 1640000.0000 1090000.0000 4400000.0000 3830000.0000 671000.0000 4890000.0000 4870000.0000 445000.0000 1530000.0000 2460000.0000 10700000.0000 2230000.0000 5890000.0000 3230000.0000 URACIL 135000.0000 641000.0000 296000.0000 508000.0000 49600.0000 363000.0000 408000.0000 231000.0000 397000.0000 176000.0000 535000.0000 102000.0000 729000.0000 401000.0000 452000.0000 483000.0000 746000.0000 383000.0000 408000.0000 938000.0000 508000.0000 751000.0000 486000.0000 367000.0000 URATE 1480000.0000 1870000.0000 3620000.0000 16500000.0000 2210000.0000 6920000.0000 8670000.0000 6540000.0000 3750000.0000 2980000.0000 5230000.0000 1370000.0000 16600000.0000 4510000.0000 8910000.0000 3900000.0000 4070000.0000 6170000.0000 6610000.0000 25200000.0000 2010000.0000 13600000.0000 18300000.0000 18000000.0000 URIDINE 4480000.0000 14000000.0000 5370000.0000 9310000.0000 3840000.0000 3260000.0000 7060000.0000 10400000.0000 4170000.0000 9110000.0000 7270000.0000 1240000.0000 11800000.0000 7290000.0000 7550000.0000 5180000.0000 7430000.0000 3500000.0000 5140000.0000 12400000.0000 6180000.0000 8300000.0000 10500000.0000 9780000.0000 XANTHINE 4170000.0000 8180000.0000 7420000.0000 18600000.0000 5980000.0000 9350000.0000 11000000.0000 10100000.0000 4640000.0000 6700000.0000 9610000.0000 1530000.0000 15400000.0000 7120000.0000 8720000.0000 10600000.0000 8480000.0000 3860000.0000 7870000.0000 22700000.0000 4590000.0000 12500000.0000 21100000.0000 15400000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 2-AMINOETHYL DIHYDROGEN PHOSPHATE 0.7 1015 140.0114 2-Hydroxyhippuric acid 7.22 10253 194.0453 3-HYDROXY-3-METHYLGLUTARATE 3 1662 161.0456 5-OXO-L-PROLINE 1.88 7405 128.035 6-PHOSPHOGLUCONIC ACID 1.1 91493 275.0188 ADENINE 1.35 190 134.047 ADENOSINE 5'-MONOPHOSPHATE 1.78 6083 346.055 ALPHA-HYDROXYISOBUTYRIC ACID 2.18 11671 103.0396 Ascorbic acid 1.18 54670067 175.0241 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.73 179.0555 CITRAMALATE 2.32 1081 147.0299 CITRATE 2.1 311 191.0192 CITRIC ACID-13C6 2.1 16217547 197.0395 CMP 1.06 6131 322.0451 CREATINE 0.89 586 130.0621 D-(+)-RAFFINOSE 0.99 439242 503.1585 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.75 193.0353 DIHYDROXYACETONE PHOSPHATE 0.89 668 168.9904 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.9 229.0111 D-SACCHARIC ACID 0.85 33037 209.0296 ETHYLMALONIC ACID 6.07 11756 131.0347 Fructose 1,6-bisphosphate 0.86 10267 C00354 338.9878 FUMARATE 2.27 444972 115.0036 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.75 195.0504 GLUCOSE/FRUCTOSE [M+Cl]- 0.73 C00293 215.0323 GLUTARATE 4.65 743 131.0347 GLUTATHIONE 1.57 124886 306.0752 Glyceraldehyde 0.73 751 C02154 89.0237 GLYCERALDEHYDE/LACTATE 1.23 89.0237 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.88 171.0065 Guanosine 6.21 6802 282.0835 HEXOSE ALCOHOL 0.73 181.0712 HYPOXANTHINE 2.01 790 135.0306 INOSINE 6.08 6021 267.0729 L-GLUTAMIC ACID 0.74 33032 146.0457 L-GLUTAMINE 0.72 5961 145.0614 MALATE 1.12 92824 133.0139 Mono-(2-Ethylhexyl) Phthalate Dimer 13.68 20393 540.3291 N-ACETYL-DL-GLUTAMIC ACID 2.28 185 188.0565 N-ACETYL-L-ASPARTIC ACID 1.57 65065 174.0404 N-ACETYLNEURAMINATE 0.9 439197 308.0989 NICOTINAMIDE 1.53 936 121.0407 O-PHOSPHOSERINE 0.84 106 184.0016 Salicylic Acid-D4 10.14 46782907 141.0494 SUCCINATE 2.29 1110 117.0191 SUCCINIC ACID-13C4 2.29 16213533 121.0327 Succinic-2,2,3,3-D4 Acid 2.25 121.0441 TARTARIC ACID 1.08 444305 149.0087 TAURINE 0.72 1123 124.0073 THREONINE/HOMOSERINE 0.72 118.0509 Tryptophan-2,3,3-D3 7.6 206.101 URACIL 1.37 1174 111.0196 URATE 1.85 1175 167.021 URIDINE 2.81 6029 243.0622 XANTHINE 2.48 1188 151.0258 METABOLITES_END #END