#METABOLOMICS WORKBENCH amitch_20160114_9407421_mwtab.txt DATATRACK_ID:481 kenanazam_20160121_111839 STUDY_ID:ST000337 ANALYSIS_ID:AN000548 PROJECT_ID:PR000269 VERSION 1 CREATED_ON January 21, 2016, 11:48 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 / SECIM PR:DEPARTMENT Abdominal Organ Transplantation PR:LABORATORY - 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 SECIM Pilot and Feasibility Award #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 Ochsner Multi-Organ Transplant Institute ST:DEPARTMENT SECIM ST:LABORATORY Abdominal Organ Transplantation 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 Targeted analysis and open profiling: Control group - standard criteria donor ST:TOTAL_SUBJECTS (N=15); Experimental group - donation-after-cardiac-death donors (N=10). ST:TOTAL_SUBJECTS MALDI-IMS - standard criteria donor (N=10) #SUBJECT SU:SUBJECT_TYPE Human tissue (Decendent) SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN Not applicable SU:AGE_OR_AGE_RANGE Variable SU:WEIGHT_OR_WEIGHT_RANGE Variable SU:HEIGHT_OR_HEIGHT_RANGE Variable SU:GENDER Variable SU:HUMAN_RACE Variable SU:HUMAN_ETHNICITY Variable SU:HUMAN_TRIAL_TYPE Not applicable SU:HUMAN_LIFESTYLE_FACTORS Not applicable SU:HUMAN_MEDICATIONS Not applicable SU:HUMAN_PRESCRIPTION_OTC Not applicable SU:HUMAN_SMOKING_STATUS Not applicable SU:HUMAN_ALCOHOL_DRUG_USE Not applicable SU:HUMAN_NUTRITION Not applicable SU:HUMAN_INCLUSION_CRITERIA Deceased organ donor with consent for use of tissue for research SU:HUMAN_EXCLUSION_CRITERIA None SU:ANIMAL_ANIMAL_SUPPLIER in house/in house 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 RECOVERY DATE=1/20/2015; OPO=AROR; ABO=A; AGE (years)=46; RACE=CAU; SEX=F; DONOR HEIGHT (cm)=163; DONOR WEIGHT (kg)=74.4; Hep C Positive Donor=NO; Cold Ischemia (min)=327; Cold Ischemia (Hrs)=5.45; DCD DONOR=YES; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116707 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=2/7/2015; OPO=LAOP; ABO=A; AGE (years)=52; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=175.26; DONOR WEIGHT (kg)=96.79; Hep C Positive Donor=NO; Cold Ischemia (min)=278; Cold Ischemia (Hrs)=4.63; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115165 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=4/1/2015; OPO=TXSB; ABO=O; AGE (years)=59; RACE=CAU; SEX=F; DONOR HEIGHT (cm)=165; DONOR WEIGHT (kg)=63; Hep C Positive Donor=NO; Cold Ischemia (min)=323; Cold Ischemia (Hrs)=5.38; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115333 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke RECOVERY DATE=4/10/2015; OPO=PADV; ABO=B; AGE (years)=44; RACE=BLK; SEX=M; DONOR HEIGHT (cm)=180.34; DONOR WEIGHT (kg)=59; Hep C Positive Donor=NO; Cold Ischemia (min)=454; Cold Ischemia (Hrs)=7.57; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115342 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=4/10/2015; OPO=LAOP; ABO=B; AGE (years)=46; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=180.34; DONOR WEIGHT (kg)=103.78; Hep C Positive Donor=NO; Cold Ischemia (min)=216; Cold Ischemia (Hrs)=3.60; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 117751 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=6/25/2015; OPO=LAOP; ABO=O; AGE (years)=48; RACE=BLK; SEX=M; DONOR HEIGHT (cm)=182.9; DONOR WEIGHT (kg)=105.9; Hep C Positive Donor=NO; Cold Ischemia (min)=228; Cold Ischemia (Hrs)=3.80; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121063 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke RECOVERY DATE=8/26/2015; OPO=LAOP; ABO=B; AGE (years)=48; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=154.94; DONOR WEIGHT (kg)=119.15; Hep C Positive Donor=NO; Cold Ischemia (min)=207; Cold Ischemia (Hrs)=3.45; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120237 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=8/5/2015; OPO=LAOP; ABO=O; AGE (years)=40; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=177.8; DONOR WEIGHT (kg)=82.8; Hep C Positive Donor=NO; Cold Ischemia (min)=320; Cold Ischemia (Hrs)=5.33; DCD DONOR=YES; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120240 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=8/6/2015; OPO=TNDS; ABO=AB; AGE (years)=27; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=183; DONOR WEIGHT (kg)=93.3; Hep C Positive Donor=NO; Cold Ischemia (min)=293; Cold Ischemia (Hrs)=4.88; DCD DONOR=YES; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 120257 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=8/15/2015; OPO=ALOB; ABO=O; AGE (years)=28; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=183; DONOR WEIGHT (kg)=78; Hep C Positive Donor=YES; Cold Ischemia (min)=226; Cold Ischemia (Hrs)=3.77; DCD DONOR=YES; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121095 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=9/22/2015; OPO=LAOP; ABO=O; AGE (years)=23; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=170.18; DONOR WEIGHT (kg)=61.37; Hep C Positive Donor=NO; Cold Ischemia (min)=171; Cold Ischemia (Hrs)=2.85; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 114300 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=1/31/2015; OPO=LAOP; ABO=A; AGE (years)=25; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=66.22; Hep C Positive Donor=NO; Cold Ischemia (min)=377; Cold Ischemia (Hrs)=6.28; DCD DONOR=NO; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116736 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=4/11/2015; OPO=LAOP; ABO=B; AGE (years)=25; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=139.7; DONOR WEIGHT (kg)=84.14; Hep C Positive Donor=NO; Cold Ischemia (min)=281; Cold Ischemia (Hrs)=4.68; DCD DONOR=NO; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121087 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=9/18/2015; OPO=LAOP; ABO=O; AGE (years)=26; RACE=BLK; SEX=M; DONOR HEIGHT (cm)=175.26; DONOR WEIGHT (kg)=74.84; Hep C Positive Donor=NO; Cold Ischemia (min)=366; Cold Ischemia (Hrs)=6.10; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 117323 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=6/8/2015; OPO=LAOP; ABO=O; AGE (years)=27; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=177.8; DONOR WEIGHT (kg)=67.8; Hep C Positive Donor=NO; Cold Ischemia (min)=262; Cold Ischemia (Hrs)=4.37; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121091 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=9/20/2015; OPO=LAOP; ABO=O; AGE (years)=31; RACE=CAU; SEX=F; DONOR HEIGHT (cm)=172.72; DONOR WEIGHT (kg)=77.65; Hep C Positive Donor=NO; Cold Ischemia (min)=414; Cold Ischemia (Hrs)=6.90; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121089 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=9/19/2015; OPO=LAOP; ABO=O; AGE (years)=34; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=95; Hep C Positive Donor=NO; Cold Ischemia (min)=46; Cold Ischemia (Hrs)=0.77; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 116709 DONOR CAUSE OF DEATH:Trauma RECOVERY DATE=2/17/2015; OPO=LAOP; ABO=O; AGE (years)=35; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=182.88; DONOR WEIGHT (kg)=72.57; Hep C Positive Donor=NO; Cold Ischemia (min)=367; Cold Ischemia (Hrs)=6.12; DCD DONOR=NO; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 114647 DONOR CAUSE OF DEATH:Cerebrovascular/Stroke RECOVERY DATE=2/12/2015; OPO=LAOP; ABO=O; AGE (years)=39; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=170.18; DONOR WEIGHT (kg)=80.83; Hep C Positive Donor=NO; Cold Ischemia (min)=156; Cold Ischemia (Hrs)=2.60; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 118601 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=7/19/2015; OPO=LAOP; ABO=A1; AGE (years)=39; RACE=CAU; SEX=F; DONOR HEIGHT (cm)=154.9; DONOR WEIGHT (kg)=62.5; Hep C Positive Donor=NO; Cold Ischemia (min)=236; Cold Ischemia (Hrs)=3.93; DCD DONOR=NO; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121079 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=9/8/2015; OPO=LAOP; ABO=O; AGE (years)=40; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=160; DONOR WEIGHT (kg)=67.2; Hep C Positive Donor=NO; Cold Ischemia (min)=338; Cold Ischemia (Hrs)=5.63; DCD DONOR=NO; PHS Increased Risk Donor=YES; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121364 DONOR CAUSE OF DEATH:CVA RECOVERY DATE=10/7/2015; OPO=LAOP; ABO=O; AGE (years)=43; RACE=CAU; SEX=M; DONOR HEIGHT (cm)=172.72; DONOR WEIGHT (kg)=82.9; Hep C Positive Donor=NO; Cold Ischemia (min)=54; Cold Ischemia (Hrs)=0.90; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121358 DONOR CAUSE OF DEATH:CVA RECOVERY DATE=10/4/2015; OPO=LAOP; ABO=O; AGE (years)=44; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=162.6; DONOR WEIGHT (kg)=53.9; Hep C Positive Donor=NO; Cold Ischemia (min)=246; Cold Ischemia (Hrs)=4.10; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 121356 DONOR CAUSE OF DEATH:CVA RECOVERY DATE=10/3/2015; OPO=LAOP; ABO=O; AGE (years)=49; RACE=BLK; SEX=M; DONOR HEIGHT (cm)=167.6; DONOR WEIGHT (kg)=52.4; Hep C Positive Donor=NO; Cold Ischemia (min)=336; Cold Ischemia (Hrs)=5.60; DCD DONOR=NO; PHS Increased Risk Donor=NO; Hepatits B Core Ab +=NO SUBJECT_SAMPLE_FACTORS - 115347 DONOR CAUSE OF DEATH:Anoxia RECOVERY DATE=4/23/2015; OPO=LAOP; ABO=B; AGE (years)=49; RACE=BLK; SEX=F; DONOR HEIGHT (cm)=162.56; DONOR WEIGHT (kg)=73.84; Hep C Positive Donor=NO; Cold Ischemia (min)=280; Cold Ischemia (Hrs)=4.67; DCD DONOR=NO; PHS Increased Risk 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:COLLECTION_DURATION Not applicable CO:COLLECTION_TIME Not applicable 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 CO:ADDITIVES None CO:BLOOD_SERUM_OR_PLASMA N/A CO:TISSUE_CELL_IDENTIFICATION N/A CO:TISSUE_CELL_QUANTITY_TAKEN N/A #TREATMENT TR:TREATMENT_SUMMARY Not Applicable TR:TREATMENT_PROTOCOL_ID Not Applicable TR:TREATMENT_PROTOCOL_FILENAME Not Applicable TR:TREATMENT_PROTOCOL_COMMENTS Not Applicable TR:TREATMENT Not Applicable TR:TREATMENT_COMPOUND Not Applicable TR:TREATMENT_ROUTE Not Applicable TR:TREATMENT_DOSE Not Applicable TR:TREATMENT_DOSEVOLUME Not Applicable TR:TREATMENT_DOSEDURATION Not Applicable TR:TREATMENT_VEHICLE Not Applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Amino acid assay|CoA assay|NAD-ATP assay|NADH assay|Organic acid assay SP:SAMPLEPREP_PROTOCOL_ID SB_AA_Assay.pdf;SB_CoA_Assay.pdf;SB_NAD-ATP_Assay_Agilent.pdf;SB_NADH_Assay_Agilent.pdf;SB_OA_Assay.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Organic acid assay CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Quantiva QQQ CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:METHODS_FILENAME SB_OA_Assay.pdf #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Quantiva QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Organic acid assay-ESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/mg dry powder MS_METABOLITE_DATA_START Samples 114291 116707 115165 115333 115342 117751 121063 120237 120240 120257 121095 114300 116736 121087 117323 121091 121089 116709 114647 118601 121079 121364 121358 121356 115347 Factors DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Cerebrovascular/Stroke DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Cerebrovascular/Stroke DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Trauma DONOR CAUSE OF DEATH:Cerebrovascular/Stroke DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:Anoxia DONOR CAUSE OF DEATH:CVA DONOR CAUSE OF DEATH:CVA DONOR CAUSE OF DEATH:CVA DONOR CAUSE OF DEATH:Anoxia Lactate 16.78 33.64 19.91 27.75 19.34 28.49 20.48 19.60 33.61 26.97 19.48 10.83 20.35 17.50 34.76 18.83 16.57 38.18 8.44 15.58 16.57 30.11 6.80 12.64 Pyruvate 0.09 0.36 0.36 0.35 0.43 0.27 0.17 0.23 0.17 0.19 0.44 0.28 0.33 _3_HBA 0.79 0.62 0.63 Succinate 1.44 1.56 0.75 3.61 1.08 1.69 0.81 0.72 2.18 1.98 1.22 1.88 2.21 1.40 2.11 1.38 1.02 3.84 0.29 0.81 1.19 1.86 1.23 1.31 Fumarate 0.25 0.38 0.20 0.38 0.19 0.28 0.21 0.19 0.34 0.21 0.30 0.41 0.25 0.27 0.48 0.40 0.35 0.44 0.09 0.12 0.30 0.26 0.43 0.28 Malate 1.97 2.57 1.63 3.47 1.36 2.62 2.13 1.62 3.32 2.09 2.16 3.06 1.96 2.02 3.94 2.66 2.39 3.41 0.57 1.08 2.17 1.83 3.50 2.47 a-KG 0.01 0.03 0.08 0.01 0.03 0.04 0.05 0.09 0.03 0.03 0.02 0.03 0.02 0.02 0.05 0.03 0.02 0.03 0.04 0.05 0.03 0.06 Citrate 0.35 0.09 0.08 0.12 0.20 0.20 N.D. 0.22 0.15 0.25 0.15 0.16 0.10 0.09 0.26 0.15 0.16 0.11 0.13 0.07 0.23 0.21 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Lactate 3.98 196.1 107689 Pyruvate 6.68 299.1 1060 _3_HBA 4.21 210.1 441 Succinate 5.44 329.1 1110 Fumarate 5.59 327.1 444972 Malate 5.28 345.1 525 a-KG 6.59 462.2 164533 Citrate 5.95 508.25 311 METABOLITES_END #END