#METABOLOMICS WORKBENCH Cristina79_20170814_132344 DATATRACK_ID:1218 STUDY_ID:ST000865 ANALYSIS_ID:AN001390 PROJECT_ID:PR000602 VERSION 1 CREATED_ON August 16, 2017, 3:41 pm #PROJECT PR:PROJECT_TITLE Biomarkers discovery for Hepatocellular Carcinoma (HCC) PR:PROJECT_SUMMARY Hepatocellular Carcinoma (HCC) is the most common type of liver cancer. Current PR:PROJECT_SUMMARY diagnosis of HCC relies on the measurement of the level of the serum biomarker, PR:PROJECT_SUMMARY α-fetoprotein (AFP). However, the sensitivity and specificity of AFP are not PR:PROJECT_SUMMARY sufficient for diagnosis of HCC as elevated AFP levels may be seen in patients PR:PROJECT_SUMMARY with cirrhosis or chronic hepatitis too. Therefore, reliable serological PR:PROJECT_SUMMARY biomarkers for early detection of HCC in high-risk population of cirrhotic PR:PROJECT_SUMMARY patients are yet to be found and validated. Metabolomics provides simultaneous PR:PROJECT_SUMMARY assessment of a broad range of metabolites that can potentially serve as PR:PROJECT_SUMMARY indicators of the overall physiology status as well as the response to host and PR:PROJECT_SUMMARY environmental stimuli. It has been broadly used for biomarker discovery and PR:PROJECT_SUMMARY characterization of complex diseases such as cancer. PR:INSTITUTE Georgetown University Medical Center PR:DEPARTMENT Oncology PR:LABORATORY Ressom Lab (PI: Habtom W. Ressom, email address hwr@georgetown.edu) PR:LAST_NAME Di Poto PR:FIRST_NAME Cristina PR:ADDRESS 3970 Reservoir Rd., NW, Research Bldg, Room W325, Washington, DC, 20007, USA PR:EMAIL cd329@georgetown.edu PR:PHONE 2026872926 #STUDY ST:STUDY_TITLE Identification of Race-Associated Metabolite Biomarkers for Hepatocellular ST:STUDY_TITLE Carcinoma ST:STUDY_SUMMARY Introduction: Metabolomics provides simultaneous assessment of a broad range of ST:STUDY_SUMMARY metabolites that can potentially serve as indicators of the overall physiology ST:STUDY_SUMMARY status as well as the response to host and environmental stimuli. It has been ST:STUDY_SUMMARY broadly used for biomarker discovery and characterization of complex diseases ST:STUDY_SUMMARY such as cancer. The evaluation of the changes in the levels of metabolites in ST:STUDY_SUMMARY samples stratified by race could lead to the identification of more reliable ST:STUDY_SUMMARY biomarkers than those obtained through whole-population-based approaches. In ST:STUDY_SUMMARY this study, we used plasma samples collected from patients recruited at MedStar ST:STUDY_SUMMARY Georgetown University Hospital to investigate metabolites that may be associated ST:STUDY_SUMMARY with hepatocellular carcinoma (HCC) in a race-specific manner. Methods: Plasma ST:STUDY_SUMMARY samples were protein depleted using a solution composed of ST:STUDY_SUMMARY acetonitrile:isopropanol:water (3:3:2) containing a mixture of isotope-labeled ST:STUDY_SUMMARY internal standards. The extracted metabolites were trimethylsilyl derivatized ST:STUDY_SUMMARY prior to analysis by GC-MS. A quality control (QC) sample derived by pooling ST:STUDY_SUMMARY plasma from multiple subjects was run in between samples to assess ST:STUDY_SUMMARY reproducibility. A mixture of fatty acids methyl esters (FAMEs) and alkane ST:STUDY_SUMMARY standards was run for retention index calibration. The mixture of ST:STUDY_SUMMARY isotope-labeled internal standards was used to evaluate the reproducibility of ST:STUDY_SUMMARY the GC-MS data across multiple runs. Preliminary Data: Plasma samples collected ST:STUDY_SUMMARY from 40 HCC cases and 44 patients with liver cirrhosis were analyzed. The ST:STUDY_SUMMARY cirrhotic controls were frequency matched with the HCC cases by demographic ST:STUDY_SUMMARY variables. The participants included 19 African Americans (AA) and 50 European ST:STUDY_SUMMARY Americans (EA). The analysis targeted 46 metabolites for quantitative analysis ST:STUDY_SUMMARY by Agilent GC-qMS in selected ion monitoring (SIM) mode. The data were ST:STUDY_SUMMARY pre-processed by the Automated Mass Spectral Deconvolution and Identification ST:STUDY_SUMMARY System (AMDIS) for peak detection, deconvolution, and identification. The ST:STUDY_SUMMARY resulting peaks were aligned using Mass Profiler Professional (MPP) from Agilent ST:STUDY_SUMMARY Technologies. A LASSO regression model was applied to select metabolites with ST:STUDY_SUMMARY significant changes in HCC vs. cirrhosis in three groups: (1) AA and EA ST:STUDY_SUMMARY combined; (2) AA only; and (3) EA only. Also, metabolites that distinguish HCC ST:STUDY_SUMMARY cases from cirrhosis in the three groups were selected by considering only those ST:STUDY_SUMMARY subjects with Hepatitis C virus (HCV) infection. The performances of the ST:STUDY_SUMMARY metabolites selected by LASSO in each group were evaluated through a ST:STUDY_SUMMARY leave-one-out cross-validation. We identified race-specific metabolites that ST:STUDY_SUMMARY differentiated HCC cases from cirrhotic controls, yielding better area under the ST:STUDY_SUMMARY ROC curve compared to alpha-fetoprotein (AFP) - the serological marker widely ST:STUDY_SUMMARY used for the diagnosis of HCC. Novel Aspect: We identified race-associated ST:STUDY_SUMMARY metabolites that are significantly altered in HCC vs. cirrhosis, suggesting the ST:STUDY_SUMMARY potential role of race in HCC. ST:INSTITUTE Georgetown University ST:DEPARTMENT Oncology, Georgetown University Medical Center ST:LABORATORY Ressom Lab (PI: Habtom W. Ressom, email address hwr@georgetown.edu) ST:LAST_NAME Cristina ST:FIRST_NAME Di Poto ST:ADDRESS 3970 Reservoir Rd., NW, Research Bldg, Room W325, Washington, DC, 20007, USA ST:EMAIL cd329@georgetown.edu ST:PHONE 202-687-2926 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 01_Wash_Pyridine_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_01; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 02_Blank_TMS_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_02; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 03_Wash_Pyridine_02_082614 Patient group:- | RACE:- COUNT=Batch2_Count_03; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 04_RI_FAME_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_04; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 05_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_05; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 06_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_06; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 07_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_07; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 08_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_08; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 09_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_09; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 10_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_10; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 11_QC_All_01_082614 Patient group:- | RACE:- COUNT=Batch2_Count_11; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 12_QC_HCC_B2_01_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_12; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 13_QC_CIRR_B2_01_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_13; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 14_Sample_45_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_14; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 15_Sample_46_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_15; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 16_Sample_47_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_16; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 17_Sample_48_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_17; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 18_Sample_49_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_18; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 19_Sample_50_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_19; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 20_Sample_51_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_20; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 21_QC_HCC_B2_02_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_21; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 22_QC_CIRR_B2_02_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_22; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 23_Sample_52_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_23; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 24_Sample_53_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_24; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 25_Sample_54_082614 Patient group:HCC | RACE:Asian COUNT=Batch2_Count_25; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 26_Sample_55_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_26; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 27_Sample_56_082614 Patient group:POSSIBLE CASE | RACE:- COUNT=Batch2_Count_27; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 28_Sample_57_082614 Patient group:CIRR | RACE:AA COUNT=Batch2_Count_28; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 29_Sample_58_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_29; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 30_QC_HCC_B2_03_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_30; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 31_QC_CIRR_B2_03_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_31; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 32_Sample_59_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_32; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 33_Sample_60_082614 Patient group:HCC | RACE:Hisp COUNT=Batch2_Count_33; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 34_Sample_61_082614 Patient group:CIRR | RACE:Other COUNT=Batch2_Count_34; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 35_Sample_62_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_35; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 36_Sample_63_082614 Patient group:POSSIBLE CASE | RACE:- COUNT=Batch2_Count_36; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 37_Sample_64_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_37; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 38_Sample_65_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_38; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 39_QC_HCC_B2_04_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_39; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 40_QC_CIRR_B2_04_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_40; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 41_Sample_66_082614 Patient group:CIRR | RACE:AA COUNT=Batch2_Count_41; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 42_Sample_67_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_42; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 43_Sample_68_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_43; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 44_Sample_69_082614 Patient group:HCC | RACE:Asian COUNT=Batch2_Count_44; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 45_Sample_70_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_45; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 46_Sample_71_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_46; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 47_Sample_72_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_47; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 48_QC_HCC_B2_05_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_48; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 49_QC_CIRR_B2_05_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_49; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 50_Sample_73_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_50; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 51_Sample_74_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_51; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 52_Sample_75_082614 Patient group:CIRR | RACE:AA COUNT=Batch2_Count_52; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 53_Sample_76_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_53; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 54_Sample_77_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_54; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 55_Sample_78_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_55; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 56_Sample_79_082614 Patient group:CIRR | RACE:AA COUNT=Batch2_Count_56; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 57_QC_HCC_B2_06_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_57; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 58_QC_CIRR_B2_06_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_58; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 59_Sample_80_082614 Patient group:HCC | RACE:Asian COUNT=Batch2_Count_59; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 60_Sample_81_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_60; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 61_Sample_82_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_61; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 62_Sample_83_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_62; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 63_Sample_84_082614 Patient group:HCC | RACE:AA COUNT=Batch2_Count_63; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 64_Sample_85_082614 Patient group:CIRR | RACE:EA COUNT=Batch2_Count_64; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 65_Sample_86_082614 Patient group:CIRR | RACE:Hisp COUNT=Batch2_Count_65; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 66_Sample_87_082614 Patient group:HCC | RACE:EA COUNT=Batch2_Count_66; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 67_QC_HCC_B2_07_082614 Patient group:Pool HCC | RACE:- COUNT=Batch2_Count_67; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 68_QC_CIRR_B2_07_082614 Patient group:Pool CIRR | RACE:- COUNT=Batch2_Count_68; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 69_Wash_Pyridine_03_082614 Patient group:- | RACE:- COUNT=Batch2_Count_69; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 70_RI_FAME_02_082614 Patient group:- | RACE:- COUNT=Batch2_Count_70; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 01_Wash_Pyridine_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_01; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 02_Blank_TMS_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_02; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 03_Wash_Pyridine_02_082914 Patient group:- | RACE:- COUNT=Batch3_Count_03; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 04_RI_FAME_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_04; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 05_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_05; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 06_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_06; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 07_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_07; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 08_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_08; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 09_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_09; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 10_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_10; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 11_QC_All_01_082914 Patient group:- | RACE:- COUNT=Batch3_Count_11; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 12_QC_HCC_B3_01_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_12; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 13_QC_CIRR_B3_01_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_13; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 14_Sample_88_082914 Patient group:CIRR | RACE:Hisp COUNT=Batch3_Count_14; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 15_Sample_89_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_15; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 16_Sample_90_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_16; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 17_Sample_91_082914 Patient group:HCC | RACE:AA COUNT=Batch3_Count_17; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 18_Sample_92_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_18; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 19_Sample_93_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_19; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 20_Sample_94_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_20; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 21_QC_HCC_B3_02_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_21; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 22_QC_CIRR_B3_02_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_22; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 23_Sample_95_082914 Patient group:HCC | RACE:Asian COUNT=Batch3_Count_23; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 24_Sample_96_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_24; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 25_Sample_97_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_25; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 26_Sample_98_082914 Patient group:CIRR | RACE:Asian COUNT=Batch3_Count_26; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 27_Sample_99_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_27; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 28_Sample_100_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_28; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 29_Sample_101_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_29; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 30_QC_HCC_B3_03_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_30; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 31_QC_CIRR_B3_03_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_31; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 32_Sample_102_082914 Patient group:CIRR | RACE:AA COUNT=Batch3_Count_32; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 33_Sample_103_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_33; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 34_Sample_104_082914 Patient group:CIRR | RACE:AA COUNT=Batch3_Count_34; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 35_Sample_105_082914 Patient group:HCC | RACE:AA COUNT=Batch3_Count_35; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 36_Sample_106_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_36; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 37_Sample_107_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_37; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 38_Sample_108_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_38; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 39_QC_HCC_B3_04_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_39; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 40_QC_CIRR_B3_04_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_40; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 41_Sample_109_082914 Patient group:HCC | RACE:AA COUNT=Batch3_Count_41; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 42_Sample_110_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_42; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 43_Sample_111_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_43; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 44_Sample_112_082914 Patient group:CIRR | RACE:AA COUNT=Batch3_Count_44; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 45_Sample_113_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_45; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 46_Sample_114_082914 Patient group:CIRR | RACE:AA COUNT=Batch3_Count_46; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 47_Sample_115_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_47; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 48_QC_HCC_B3_05_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_48; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 49_QC_CIRR_B3_05_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_49; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 50_Sample_116_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_50; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 51_Sample_117_082914 Patient group:HCC | RACE:EA COUNT=Batch3_Count_51; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 52_Sample_118_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_52; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 53_Sample_119_082914 Patient group:HCC | RACE:AA COUNT=Batch3_Count_53; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 54_Sample_120_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_54; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 55_Sample_121_082914 Patient group:HCC | RACE:Other COUNT=Batch3_Count_55; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 56_Sample_122_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_56; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 57_QC_HCC_B3_06_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_57; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 58_QC_CIRR_B3_06_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_58; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 59_Sample_123_082914 Patient group:HCC | RACE:Other COUNT=Batch3_Count_59; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 60_Sample_124_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_60; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 61_Sample_125_082914 Patient group:HCC | RACE:Hisp COUNT=Batch3_Count_61; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 62_Sample_126_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_62; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 63_Sample_127_082914 Patient group:HCC | RACE:Other COUNT=Batch3_Count_63; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 64_Sample_128_082914 Patient group:CIRR | RACE:Other COUNT=Batch3_Count_64; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 65_Sample_129_082914 Patient group:HCC | RACE:Asian COUNT=Batch3_Count_65; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 66_Sample_130_082914 Patient group:CIRR | RACE:EA COUNT=Batch3_Count_66; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 67_QC_HCC_B3_07_082914 Patient group:Pool HCC | RACE:- COUNT=Batch3_Count_67; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 68_QC_CIRR_B3_07_082914 Patient group:Pool CIRR | RACE:- COUNT=Batch3_Count_68; Acquisition mode=SIM SUBJECT_SAMPLE_FACTORS - 69_Wash_Pyridine_03_082914 Patient group:- | RACE:- COUNT=Batch3_Count_69; Acquisition mode=FULL SCAN SUBJECT_SAMPLE_FACTORS - 70_RI_FAME_02_082914 Patient group:- | RACE:- COUNT=Batch3_Count_70; Acquisition mode=FULL SCAN #COLLECTION CO:COLLECTION_SUMMARY Blood collection Adult patients were recruited from the hepatology clinic at CO:COLLECTION_SUMMARY MedStar Georgetown University Hospital (MGUH).All participants provided informed CO:COLLECTION_SUMMARY consent to the study approved by the Institutional Review Board (IRB) at CO:COLLECTION_SUMMARY Georgetown University. The patients were diagnosed to have liver cirrhosis on CO:COLLECTION_SUMMARY the basis of established clinical, laboratory and/or imaging criteria. Cases CO:COLLECTION_SUMMARY were diagnosed to have HCC based on well-established diagnostic imaging criteria CO:COLLECTION_SUMMARY and/or histology. Clinical stages for HCC cases were determined based on the CO:COLLECTION_SUMMARY tumor-node-metastasis (TNM) staging system. Controls were required to be HCC CO:COLLECTION_SUMMARY free for at least 6 months from the time of study entry. Race information was CO:COLLECTION_SUMMARY collected from patients’ self-report. Through peripheral venipuncture, single CO:COLLECTION_SUMMARY blood sample was drawn into 10 mL BD Vacutainer sterile vacuum tube in the CO:COLLECTION_SUMMARY presence of EDTA anticoagulant. CO:COLLECTION_PROTOCOL_ID 1_Collection #TREATMENT TR:TREATMENT_SUMMARY Blood treatment The blood was immediately centrifuged at 1000g for 10 minutes at TR:TREATMENT_SUMMARY room temperature. The plasma supernatant was carefully collected and centrifuged TR:TREATMENT_SUMMARY at 2500g for 10 minutes at room temperature. After aliquoting, plasma was kept TR:TREATMENT_SUMMARY frozen at −80°C until use. TR:TREATMENT_PROTOCOL_ID 2_Treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction Plasma metabolites were extracted by adding 1mL of a SP:SAMPLEPREP_SUMMARY working solution composed of acetonitrile, isopropanol and water (3:3:2) SP:SAMPLEPREP_SUMMARY containing isotope-labeled internal standards at a concentration of 1.25 μg/mL SP:SAMPLEPREP_SUMMARY (Tyrosine-d2, L-glutamic-2,3,3,4,4-d5 acid, L-alanine-2,3,3,3-d4, SP:SAMPLEPREP_SUMMARY L-phenyl-d5-alanine-2,3,3,-d3, Glycine-d5, Myristic acid d27) to 30μL of plasma SP:SAMPLEPREP_SUMMARY in order to evaluate the quality of metabolites extraction. After vortexing, SP:SAMPLEPREP_SUMMARY samples were centrifuged at 14,500g for 15 minutes at room temperature. Each SP:SAMPLEPREP_SUMMARY supernatant was then concentrated to dryness in speedvac. The dried samples were SP:SAMPLEPREP_SUMMARY kept at -20°C until derivatization prior to analysis by GC-MS. 20μL of a SP:SAMPLEPREP_SUMMARY 20mg/mL methoxyamine hydrochloride in pyridine was added to the dried extracts, SP:SAMPLEPREP_SUMMARY vortexed and incubated at 30°C for 90 minutes. After returning the samples at SP:SAMPLEPREP_SUMMARY room temperature, 80μL of MSTFA was added, vortexed and incubated at 30°C for SP:SAMPLEPREP_SUMMARY 30 minutes. Samples were then centrifuged at 14,500rpm for 15 minutes, and 60μL SP:SAMPLEPREP_SUMMARY of the supernatant was transferred into 250μL clear glass autosampler vials. SP:SAMPLEPREP_PROTOCOL_ID 3_SamplePrep #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB_5MS + DG #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 5975C MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS RAW intensity MS_METABOLITE_DATA_START Samples 14_Sample_45_082614 14_Sample_88_082914 15_Sample_46_082614 15_Sample_89_082914 16_Sample_47_082614 16_Sample_90_082914 17_Sample_48_082614 17_Sample_91_082914 18_Sample_49_082614 18_Sample_92_082914 19_Sample_50_082614 19_Sample_93_082914 20_Sample_51_082614 20_Sample_94_082914 23_Sample_52_082614 23_Sample_95_082914 24_Sample_53_082614 24_Sample_96_082914 25_Sample_54_082614 25_Sample_97_082914 26_Sample_55_082614 26_Sample_98_082914 27_Sample_99_082914 28_Sample_100_082914 28_Sample_57_082614 29_Sample_101_082914 29_Sample_58_082614 32_Sample_102_082914 32_Sample_59_082614 33_Sample_103_082914 33_Sample_60_082614 34_Sample_104_082914 34_Sample_61_082614 35_Sample_105_082914 35_Sample_62_082614 36_Sample_106_082914 37_Sample_107_082914 37_Sample_64_082614 38_Sample_108_082914 38_Sample_65_082614 41_Sample_109_082914 41_Sample_66_082614 42_Sample_110_082914 42_Sample_67_082614 43_Sample_111_082914 43_Sample_68_082614 44_Sample_112_082914 44_Sample_69_082614 45_Sample_113_082914 45_Sample_70_082614 46_Sample_114_082914 46_Sample_71_082614 47_Sample_115_082914 47_Sample_72_082614 50_Sample_116_082914 50_Sample_73_082614 51_Sample_117_082914 51_Sample_74_082614 52_Sample_118_082914 52_Sample_75_082614 53_Sample_119_082914 53_Sample_76_082614 54_Sample_120_082914 54_Sample_77_082614 55_Sample_121_082914 55_Sample_78_082614 56_Sample_122_082914 56_Sample_79_082614 59_Sample_123_082914 59_Sample_80_082614 60_Sample_124_082914 60_Sample_81_082614 61_Sample_125_082914 61_Sample_82_082614 62_Sample_126_082914 62_Sample_83_082614 63_Sample_127_082914 63_Sample_84_082614 64_Sample_128_082914 64_Sample_85_082614 65_Sample_129_082914 65_Sample_86_082614 66_Sample_130_082914 66_Sample_87_082614 Factors Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:Hisp Patient group:HCC | RACE:AA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:AA Patient group:HCC | RACE:AA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:AA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:HCC | RACE:Asian Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:Asian Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:Asian Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:AA Patient group:HCC | RACE:EA Patient group:HCC | RACE:AA Patient group:CIRR | RACE:AA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:HCC | RACE:Hisp Patient group:CIRR | RACE:AA Patient group:CIRR | RACE:Other Patient group:HCC | RACE:AA Patient group:HCC | RACE:AA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:HCC | RACE:AA Patient group:CIRR | RACE:AA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:AA Patient group:HCC | RACE:Asian Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:AA Patient group:HCC | RACE:AA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:AA Patient group:HCC | RACE:AA Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:Other Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:AA Patient group:HCC | RACE:Other Patient group:HCC | RACE:Asian Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:Hisp Patient group:HCC | RACE:EA Patient group:CIRR | RACE:EA Patient group:CIRR | RACE:EA Patient group:HCC | RACE:Other Patient group:HCC | RACE:AA Patient group:CIRR | RACE:Other Patient group:CIRR | RACE:EA Patient group:HCC | RACE:Asian Patient group:CIRR | RACE:Hisp Patient group:CIRR | RACE:EA Patient group:HCC | RACE:EA 2,3-butanediol 2 16300000.00 13600000.00 17400000.00 13600000.00 15700000.00 13200000.00 15300000.00 12200000.00 70800000.00 13400000.00 14300000.00 16000000.00 13200000.00 12900000.00 12900000.00 14100000.00 12400000.00 12100000.00 10700000.00 14400000.00 10800000.00 12500000.00 13000000.00 11600000.00 10600000.00 8128738.00 11000000.00 11100000.00 11100000.00 9870323.00 11700000.00 10100000.00 27100000.00 6592103.00 11700000.00 6414912.00 6263208.00 10200000.00 7001248.00 12300000.00 6340823.00 10900000.00 6081324.00 11400000.00 6121118.00 10600000.00 6183073.00 11300000.00 5888473.00 11600000.00 6343991.00 9974767.00 6340238.00 11100000.00 6787161.00 10300000.00 6474807.00 10900000.00 5854650.00 10400000.00 5856173.00 9266807.00 7140510.00 11800000.00 5815971.00 8986807.00 6595380.00 13600000.00 5746528.00 8041789.00 5841387.00 9089170.00 5861491.00 8851696.00 6230461.00 10700000.00 5400078.00 7868811.00 5583572.00 10400000.00 5670000.00 10400000.00 5746787.00 13300000.00 2-hydroxybenzyl alcohol 668448.00 605303.00 708856.00 554403.00 713389.00 504901.00 747013.00 562378.00 717027.00 533267.00 519973.00 565021.00 656760.00 630864.00 494815.00 527028.00 625878.00 628085.00 605227.00 1141958.00 536296.00 1081384.00 589628.00 1179342.00 488589.00 946124.00 291651.00 1086781.00 455539.00 1007870.00 622473.00 594602.00 555056.00 457166.00 565419.00 594227.00 563096.00 548374.00 511440.00 614673.00 712425.00 539692.00 829314.00 526225.00 511538.00 488685.00 548669.00 510736.00 770632.00 519204.00 671958.00 426199.00 486318.00 525376.00 501398.00 483231.00 861676.00 526583.00 880734.00 264789.00 633064.00 504338.00 957403.00 415927.00 546869.00 265921.00 493928.00 468081.00 461468.00 368314.00 384687.00 413631.00 504334.00 419399.00 493316.00 410547.00 456885.00 272360.00 869333.00 540872.00 885769.00 568292.00 844409.00 533098.00 alpha tocophereol 1485647.00 1425027.00 2009566.00 1473361.00 1890429.00 1840627.00 2292774.00 2809889.00 1576150.00 1249672.00 3383700.00 1755049.00 2473351.00 1104941.00 3036228.00 1471031.00 8682142.00 1682330.00 1070425.00 1702844.00 1081537.00 1145282.00 1025241.00 1744854.00 1689605.00 1856902.00 735070.00 2444054.00 1539246.00 1579298.00 2588119.00 1388891.00 2292232.00 1726975.00 1464277.00 922799.00 1710554.00 2267952.00 890638.00 2769030.00 1896482.00 1354374.00 1466059.00 1474921.00 1283969.00 1984947.00 1158815.00 2113992.00 1510094.00 2104331.00 843154.00 2564460.00 508602.00 1067319.00 676474.00 1459170.00 1718997.00 1461316.00 2171360.00 1423127.00 897719.00 2409599.00 372040.00 420740.00 1385291.00 1108901.00 1078327.00 824120.00 1115912.00 1975079.00 1221805.00 1111707.00 608775.00 1640303.00 4264598.00 1213599.00 909475.00 2833353.00 958788.00 621655.00 1467554.00 2627099.00 1376896.00 1971739.00 alpha-D-glucosamine 1-phosphate 12300000.00 5892.00 640783.00 13900000.00 463383.00 69739.00 580089.00 8563836.00 6780834.00 438620.00 23800000.00 202233.00 3170264.00 7776504.00 452613.00 200459.00 9615430.00 148598.00 173845.00 584123.00 6919390.00 7188906.00 211470.00 137318.00 38061.00 1965360.00 11100000.00 133461.00 545587.00 13000000.00 9763232.00 440079.00 8686963.00 7522665.00 17100000.00 16700000.00 21000000.00 279369.00 51022.00 754628.00 261653.00 23700000.00 15300000.00 17900000.00 199355.00 105495.00 6707996.00 20800000.00 605210.00 367930.00 2893165.00 2286963.00 55429.00 1356129.00 192201.00 200707.00 225538.00 15100000.00 3515279.00 976660.00 22100000.00 9248197.00 184084.00 129379.00 6552863.00 102786.00 99712.00 348438.00 630231.00 35364.00 125592.00 4678853.00 122527.00 124039.00 17100000.00 5405.00 15600000.00 4852512.00 78756.00 411272.00 3971198.00 12200000.00 14100000.00 180141.00 arabitol 202472.00 366304.00 443898.00 126715.00 715897.00 912860.00 1129509.00 316163.00 767181.00 1576895.00 207083.00 552214.00 239739.00 217120.00 60955.00 331459.00 517419.00 622922.00 475424.00 551285.00 394761.00 359871.00 459716.00 308047.00 2771903.00 393062.00 481539.00 213624.00 165424.00 341924.00 393310.00 185012.00 772136.00 365395.00 280851.00 473984.00 161365.00 445998.00 260715.00 120402.00 345884.00 423482.00 659480.00 594011.00 258992.00 2090306.00 547229.00 680716.00 385950.00 649041.00 208395.00 550683.00 168293.00 494631.00 169171.00 798076.00 197759.00 1101670.00 323736.00 196295.00 489930.00 540239.00 812712.00 276109.00 233603.00 278086.00 261839.00 394984.00 484615.00 182014.00 390059.00 352910.00 199306.00 314879.00 1344798.00 151724.00 412114.00 302190.00 356460.00 349665.00 144167.00 282811.00 269633.00 677620.00 arachidic acid 553839.00 427468.00 881715.00 661142.00 986203.00 659232.00 984044.00 1100298.00 776192.00 430078.00 994495.00 268788.00 1142471.00 1058102.00 737704.00 284418.00 426697.00 303011.00 528184.00 249902.00 575607.00 303662.00 250310.00 410172.00 308050.00 306707.00 598121.00 352051.00 630250.00 220149.00 767650.00 917300.00 465124.00 215002.00 605612.00 322024.00 1379759.00 822658.00 391049.00 861904.00 239205.00 748427.00 143133.00 610749.00 731270.00 354891.00 290691.00 506825.00 175454.00 480825.00 233993.00 581392.00 270286.00 656581.00 475191.00 527821.00 131970.00 225413.00 117480.00 386870.00 158641.00 580314.00 136950.00 282560.00 558764.00 288019.00 689804.00 280405.00 187576.00 270669.00 170269.00 397861.00 245113.00 326306.00 234992.00 300549.00 162488.00 334830.00 277626.00 544264.00 225044.00 474689.00 164287.00 713226.00 cholesterol 110000000.00 94000000.00 154000000.00 103000000.00 148000000.00 107000000.00 128000000.00 123000000.00 172000000.00 64700000.00 126000000.00 144000000.00 140000000.00 67400000.00 136000000.00 72900000.00 127000000.00 88200000.00 68700000.00 76100000.00 104000000.00 82000000.00 74900000.00 74600000.00 133000000.00 101000000.00 76000000.00 134000000.00 111000000.00 94000000.00 105000000.00 102000000.00 139000000.00 84800000.00 94400000.00 84000000.00 71000000.00 140000000.00 83400000.00 128000000.00 82400000.00 121000000.00 71800000.00 106000000.00 65100000.00 108000000.00 91400000.00 102000000.00 85700000.00 134000000.00 59300000.00 97000000.00 56600000.00 86300000.00 85300000.00 108000000.00 92800000.00 73600000.00 74200000.00 82500000.00 82000000.00 117000000.00 104000000.00 81800000.00 94500000.00 73400000.00 88300000.00 64700000.00 81500000.00 59300000.00 67300000.00 74100000.00 55100000.00 101000000.00 154000000.00 53700000.00 85500000.00 121000000.00 73200000.00 63700000.00 72200000.00 103000000.00 93500000.00 109000000.00 citric acid 21100000.00 18300000.00 26400000.00 18700000.00 19600000.00 15600000.00 38500000.00 19200000.00 42500000.00 22700000.00 19100000.00 19700000.00 19300000.00 65900000.00 15900000.00 16800000.00 19400000.00 46800000.00 9257749.00 27000000.00 12800000.00 22500000.00 22500000.00 19300000.00 16700000.00 15300000.00 20400000.00 11400000.00 32200000.00 19700000.00 23900000.00 15100000.00 35500000.00 9221969.00 17500000.00 21100000.00 24700000.00 19800000.00 14500000.00 15400000.00 16400000.00 19000000.00 32600000.00 25000000.00 13500000.00 19200000.00 28200000.00 16300000.00 14500000.00 31300000.00 10900000.00 21500000.00 12600000.00 28500000.00 12300000.00 23100000.00 13200000.00 33000000.00 13100000.00 23900000.00 23800000.00 24800000.00 15700000.00 19600000.00 32800000.00 15900000.00 28900000.00 31500000.00 17400000.00 10600000.00 24700000.00 20500000.00 20100000.00 13000000.00 23500000.00 13200000.00 58100000.00 9987594.00 16300000.00 30400000.00 21500000.00 25300000.00 20300000.00 18100000.00 Creatinine 953182.00 1929750.00 3424144.00 1110663.00 3212722.00 281256.00 3535182.00 2091316.00 3773220.00 3026298.00 5024464.00 1218703.00 2427339.00 6623779.00 1204232.00 1153161.00 2492348.00 1943904.00 1015829.00 2957148.00 1881776.00 1195375.00 1653048.00 3215187.00 14100000.00 2177085.00 1881263.00 2619247.00 8002807.00 717370.00 1639168.00 1271359.00 3660819.00 567053.00 2106567.00 3237184.00 1292160.00 1447568.00 961062.00 3318124.00 1396770.00 442671.00 2486861.00 1626880.00 988346.00 2741910.00 2166859.00 2245170.00 1019585.00 1731439.00 1560953.00 1009203.00 699318.00 3547293.00 1026282.00 1726242.00 426298.00 2002531.00 947680.00 4268147.00 3138080.00 1996042.00 1904648.00 824054.00 914789.00 888948.00 2250009.00 3612800.00 501869.00 324997.00 230474.00 1128697.00 272302.00 956098.00 2171930.00 170691.00 1168066.00 1841548.00 1104106.00 879909.00 747094.00 735945.00 584363.00 340255.00 D-glucose 2 [17.625] / [24749] D-glucose 1 106000000.00 151000000.00 124000000.00 137000000.00 119000000.00 125000000.00 175000000.00 66600000.00 122000000.00 122000000.00 121000000.00 114000000.00 86700000.00 92000000.00 102000000.00 124000000.00 90400000.00 132000000.00 111000000.00 148000000.00 87200000.00 132000000.00 186000000.00 114000000.00 61700000.00 184000000.00 60800000.00 130000000.00 130000000.00 87000000.00 110000000.00 164000000.00 113000000.00 115000000.00 125000000.00 77700000.00 116000000.00 122000000.00 124000000.00 150000000.00 77800000.00 98800000.00 92900000.00 103000000.00 97400000.00 116000000.00 113000000.00 108000000.00 191000000.00 102000000.00 49800000.00 109000000.00 76700000.00 114000000.00 117000000.00 97600000.00 82500000.00 112000000.00 72700000.00 155000000.00 114000000.00 95200000.00 101000000.00 86700000.00 142000000.00 87700000.00 178000000.00 72100000.00 114000000.00 55200000.00 129000000.00 79500000.00 163000000.00 65900000.00 164000000.00 56800000.00 198000000.00 64500000.00 76700000.00 120000000.00 79700000.00 99300000.00 76600000.00 68500000.00 D-malic acid 467969.00 246535.00 591405.00 319744.00 340089.00 395280.00 677063.00 362853.00 417843.00 305520.00 694155.00 280242.00 257112.00 1827674.00 533567.00 185079.00 607154.00 871685.00 124057.00 796892.00 303246.00 756420.00 443180.00 443071.00 439087.00 358182.00 486041.00 256300.00 704086.00 691407.00 317655.00 663648.00 976942.00 199242.00 366667.00 636338.00 239976.00 436485.00 262720.00 364649.00 814599.00 592119.00 784927.00 390082.00 226154.00 439150.00 536602.00 365042.00 296088.00 403365.00 264056.00 575523.00 166604.00 473936.00 306117.00 560132.00 643363.00 635049.00 543418.00 907652.00 1778969.00 730621.00 928668.00 810673.00 473413.00 266678.00 355855.00 481610.00 295845.00 207174.00 203933.00 512834.00 395290.00 305441.00 431095.00 360416.00 895833.00 307193.00 473665.00 523890.00 801846.00 362175.00 467670.00 646077.00 D-threitol 762385.00 404199.00 526741.00 903301.00 569391.00 805959.00 1523746.00 432738.00 1330989.00 2101828.00 2964473.00 835052.00 1322608.00 4338634.00 771807.00 298198.00 1516416.00 1897723.00 511462.00 768163.00 860451.00 471799.00 642437.00 820555.00 4928224.00 569064.00 604845.00 623362.00 5541537.00 784303.00 665970.00 528177.00 1006358.00 569669.00 601315.00 1111439.00 287263.00 578627.00 562279.00 1744607.00 592387.00 455663.00 1813294.00 718587.00 344763.00 3430693.00 945830.00 510520.00 567757.00 1130484.00 281472.00 1375182.00 287768.00 2258340.00 523684.00 1025847.00 680468.00 1246417.00 978014.00 3214840.00 1214948.00 955099.00 1426520.00 994642.00 45800000.00 343270.00 1456770.00 1922600.00 452909.00 257971.00 361242.00 1277957.00 754211.00 268114.00 582529.00 767928.00 2873191.00 850857.00 1805548.00 1822120.00 14500000.00 692904.00 487384.00 583487.00 diglycerol 2 647177.00 248900.00 272923.00 587209.00 205656.00 262075.00 699613.00 118088.00 275745.00 650531.00 544635.00 369560.00 218064.00 2931512.00 181263.00 99229.00 252360.00 987510.00 144784.00 241744.00 145714.00 133415.00 311998.00 58464.00 728411.00 158701.00 138797.00 131342.00 820392.00 104088.00 138811.00 145524.00 409769.00 149476.00 204862.00 166777.00 322018.00 110042.00 129484.00 512846.00 116060.00 175771.00 224772.00 526754.00 152155.00 1462873.00 347202.00 238134.00 195156.00 166955.00 64802.00 540440.00 57347.00 583639.00 197030.00 172889.00 135535.00 681359.00 143037.00 644998.00 39377.00 260887.00 374915.00 131923.00 323056.00 91885.00 511138.00 626053.00 121919.00 76151.00 187542.00 432874.00 206264.00 131755.00 299771.00 138518.00 584322.00 84394.00 199895.00 596546.00 158779.00 136244.00 108860.00 99985.00 DL-isoleucine 1 2528464.00 2641711.00 3141580.00 2589401.00 3438511.00 2214335.00 2518844.00 2165644.00 1410084.00 5048370.00 4911606.00 1091032.00 1007333.00 918114.00 2641698.00 1159717.00 1836012.00 1188209.00 3110323.00 1821840.00 1385069.00 1354925.00 1141823.00 1326917.00 1778243.00 976286.00 2322574.00 1084307.00 1210794.00 1685320.00 1419946.00 1136352.00 1796363.00 1320895.00 3823501.00 1019513.00 1508557.00 1321915.00 1652547.00 2939958.00 1541913.00 1532580.00 1102058.00 1367807.00 1139583.00 1794095.00 867495.00 2283348.00 759200.00 578519.00 1121811.00 1574191.00 2017704.00 835182.00 952643.00 1169695.00 761345.00 630091.00 532096.00 1804200.00 858558.00 1955355.00 1147929.00 1763249.00 1386928.00 837331.00 389171.00 2357213.00 758042.00 2854069.00 954435.00 875685.00 1023964.00 1447368.00 744763.00 1169006.00 1077082.00 979085.00 845273.00 1217927.00 701845.00 1578114.00 1042664.00 1087610.00 DL-isoleucine 2 1629975.00 1403948.00 2108005.00 2025847.00 1884329.00 725115.00 1988329.00 1106404.00 1244167.00 1243426.00 3760607.00 926601.00 687812.00 577106.00 1786491.00 981840.00 1266306.00 832371.00 2218163.00 1533172.00 1024536.00 2027913.00 944450.00 2128358.00 1734267.00 2139016.00 1951879.00 1042783.00 852230.00 2786277.00 1086714.00 1017945.00 1352799.00 817103.00 3371086.00 1014970.00 1518289.00 1137897.00 720253.00 2116992.00 1331687.00 1281473.00 650657.00 1815696.00 866018.00 1547586.00 562460.00 1899863.00 1865775.00 621047.00 1191631.00 1612821.00 713112.00 1127578.00 1528740.00 1121404.00 731981.00 566746.00 660514.00 1470390.00 1005134.00 2003879.00 1009922.00 1465945.00 1205177.00 981383.00 478081.00 1737494.00 932039.00 2080759.00 1359517.00 814628.00 806376.00 1637377.00 1230646.00 760484.00 1132837.00 486200.00 759958.00 1134520.00 547521.00 2060945.00 930487.00 1005284.00 ethanolamine 1361716.00 1343230.00 1112054.00 1784941.00 1559186.00 614852.00 1188542.00 1049947.00 3855374.00 662193.00 20900000.00 2036229.00 2233543.00 1044338.00 1099580.00 851447.00 3297841.00 1629197.00 841072.00 590742.00 2268314.00 893989.00 1103619.00 807984.00 1484960.00 1520456.00 781669.00 561350.00 1136975.00 760190.00 1157885.00 1381573.00 1887496.00 547517.00 868884.00 1465563.00 388414.00 1799923.00 1069632.00 712475.00 945149.00 721390.00 962216.00 3345255.00 1089068.00 540986.00 2016948.00 946415.00 1360712.00 2829145.00 631260.00 2022507.00 1032134.00 2569477.00 793491.00 1585206.00 785049.00 1469711.00 1037610.00 2860453.00 768302.00 1087955.00 959235.00 5072327.00 927143.00 1480543.00 1639343.00 1864008.00 682198.00 1683279.00 967781.00 2112411.00 998355.00 600237.00 1054007.00 1197990.00 2161930.00 828917.00 1040424.00 2665591.00 1092426.00 1100913.00 324518.00 1568187.00 glyceric acid 745650.00 588094.00 514528.00 497217.00 539695.00 585428.00 1822259.00 565573.00 559666.00 423678.00 983559.00 447378.00 894416.00 360907.00 360883.00 577521.00 1325336.00 686018.00 841943.00 1279892.00 1380401.00 1017832.00 525505.00 1556774.00 540209.00 819740.00 1158911.00 465466.00 474093.00 650654.00 921576.00 529730.00 1706415.00 287920.00 925266.00 513634.00 600576.00 482143.00 332784.00 1103809.00 454727.00 727718.00 1072477.00 1156752.00 779303.00 976865.00 667917.00 1043261.00 717161.00 735587.00 433740.00 447961.00 447090.00 1239699.00 1043828.00 693210.00 464136.00 1228681.00 487076.00 459104.00 979301.00 1063001.00 982861.00 1229770.00 579124.00 939915.00 374213.00 1121226.00 314109.00 323895.00 484485.00 1404301.00 505559.00 557875.00 681617.00 1048026.00 369164.00 449950.00 350461.00 781780.00 681564.00 1296826.00 185544.00 1041411.00 glycine 12300000.00 10800000.00 6091367.00 9249832.00 6891889.00 6749299.00 9851742.00 6342871.00 14600000.00 11600000.00 9233220.00 8402361.00 11100000.00 10400000.00 4925070.00 6498396.00 16400000.00 11400000.00 7768180.00 6349411.00 10600000.00 9934338.00 6896345.00 9462388.00 6307481.00 18400000.00 12300000.00 7603303.00 9973467.00 8052392.00 6639094.00 7372860.00 14600000.00 7325021.00 7179916.00 8486763.00 4314306.00 18700000.00 4554844.00 7525151.00 2483307.00 5082629.00 6617679.00 9232066.00 6762675.00 11400000.00 13900000.00 10000000.00 7444292.00 8040341.00 5092669.00 14300000.00 3795376.00 9847421.00 6381627.00 10100000.00 4472208.00 9196403.00 6543713.00 7586552.00 6990424.00 9166497.00 17100000.00 15200000.00 7655161.00 11800000.00 6978481.00 17500000.00 3090609.00 4307677.00 6060382.00 9007401.00 8867303.00 7006063.00 9543140.00 13700000.00 7299459.00 6445642.00 4973936.00 21900000.00 8733076.00 8337329.00 7327991.00 3959655.00 glycine-d5 deuterated 20100000.00 22200000.00 19700000.00 16000000.00 23800000.00 18000000.00 37400000.00 21200000.00 25300000.00 19800000.00 30900000.00 23900000.00 14800000.00 17300000.00 18400000.00 13500000.00 21500000.00 18300000.00 27800000.00 32400000.00 31400000.00 32500000.00 20800000.00 34400000.00 32200000.00 34700000.00 36600000.00 36300000.00 32200000.00 30800000.00 24700000.00 19600000.00 33800000.00 12400000.00 29400000.00 19600000.00 16800000.00 28900000.00 14700000.00 23100000.00 9995202.00 31400000.00 19700000.00 34000000.00 17200000.00 27200000.00 22700000.00 28700000.00 34300000.00 33800000.00 17100000.00 23400000.00 11200000.00 30200000.00 30400000.00 26800000.00 12300000.00 29300000.00 14400000.00 20400000.00 21400000.00 27400000.00 27300000.00 25300000.00 21600000.00 20900000.00 23900000.00 27800000.00 12600000.00 17500000.00 20100000.00 28100000.00 15800000.00 26200000.00 25800000.00 18200000.00 29800000.00 14300000.00 17100000.00 32300000.00 17200000.00 23300000.00 18900000.00 18900000.00 L- sorbose 2 2138345.00 927700.00 5169559.00 3412142.00 1012121.00 3991250.00 1154314.00 198163.00 229306.00 2344956.00 3196827.00 251753.00 1002023.00 49400000.00 2066534.00 760388.00 934500.00 3299618.00 535748.00 1245550.00 215160.00 342433.00 150000000.00 423004.00 1038936.00 61907.00 571526.00 153000000.00 1993986.00 739204.00 959800.00 191951.00 568046.00 286690.00 1217536.00 313633.00 2302487.00 2742271.00 123000000.00 3991846.00 109000000.00 1092185.00 525969.00 2539055.00 716958.00 8502965.00 1278481.00 2068102.00 937390.00 2279251.00 479621.00 1368736.00 648724.00 2605532.00 20700000.00 2344267.00 1820620.00 572609.00 565861.00 1313934.00 1361620.00 724941.00 1574700.00 107123.00 1426107.00 268038.00 2003591.00 858884.00 1525203.00 465665.00 2307206.00 21300000.00 34500000.00 476902.00 36600000.00 724976.00 1320063.00 735540.00 238795.00 994238.00 935161.00 1326803.00 779260.00 1224223.00 L-(+) lactic acid 96100000.00 92400000.00 119000000.00 107000000.00 92300000.00 334000000.00 116000000.00 154000000.00 141000000.00 164000000.00 208000000.00 103000000.00 77500000.00 168000000.00 225000000.00 82800000.00 113000000.00 169000000.00 51000000.00 113000000.00 84800000.00 111000000.00 208000000.00 65300000.00 94300000.00 67100000.00 148000000.00 32200000.00 86200000.00 54800000.00 95200000.00 430000000.00 124000000.00 34600000.00 83900000.00 161000000.00 86500000.00 98300000.00 81900000.00 90500000.00 63300000.00 69300000.00 56800000.00 101000000.00 40600000.00 115000000.00 110000000.00 137000000.00 126000000.00 131000000.00 63400000.00 222000000.00 60800000.00 118000000.00 87500000.00 113000000.00 61700000.00 81300000.00 75000000.00 101000000.00 100000000.00 88500000.00 93900000.00 181000000.00 78000000.00 128000000.00 71600000.00 58500000.00 65100000.00 79700000.00 36800000.00 95100000.00 104000000.00 97200000.00 64900000.00 154000000.00 120000000.00 51900000.00 67400000.00 85200000.00 77100000.00 94800000.00 146000000.00 95800000.00 L-alanine-2,3,3,3-d4 496075.00 887516.00 461030.00 1620601.00 1306212.00 683961.00 2370946.00 1733399.00 3944388.00 2080692.00 1219842.00 529884.00 1103318.00 2216259.00 516115.00 1441641.00 1451388.00 2093348.00 3721368.00 970929.00 1045952.00 108372.00 5061461.00 747040.00 604096.00 500282.00 16299.00 212393.00 2872776.00 792527.00 786972.00 5041360.00 2541.00 645758.00 1505863.00 2309971.00 186920.00 69685.00 809581.00 4307575.00 948373.00 4422031.00 37231.00 48893.00 334029.00 1174749.00 1171367.00 3771526.00 2599087.00 3653212.00 1385308.00 81120.00 123177.00 3802825.00 813311.00 894745.00 59058.00 10111.00 629834.00 1062234.00 650770.00 53532.00 609500.00 1093662.00 783661.00 676494.00 3775478.00 971468.00 651424.00 427624.00 871525.00 6631948.00 51801.00 601445.00 5739165.00 954218.00 760789.00 1005724.00 636753.00 1030950.00 63331.00 788553.00 1091091.00 948780.00 L-cystine 3 3120737.00 2363321.00 3714735.00 14200000.00 6606970.00 3198224.00 5868905.00 3081200.00 8896299.00 2699478.00 10500000.00 2034204.00 4320454.00 3933219.00 3184795.00 2130402.00 4579991.00 2833178.00 2985863.00 2426723.00 2310886.00 3353892.00 4272455.00 2375253.00 2576262.00 6856745.00 2371802.00 3798081.00 10900000.00 3243263.00 3188152.00 1429224.00 5245331.00 1016920.00 4554093.00 2268675.00 4222470.00 4608056.00 1812991.00 7803894.00 266025.00 2492889.00 2501090.00 3790074.00 1905550.00 4227209.00 1199920.00 3460128.00 2034245.00 2095196.00 694639.00 2358444.00 370654.00 4835638.00 1225790.00 910903.00 280581.00 3906390.00 768560.00 1691937.00 1493128.00 2310096.00 1624567.00 1264913.00 5094202.00 374484.00 5015129.00 2011975.00 270799.00 1374991.00 3038369.00 1163185.00 1902704.00 726808.00 2299314.00 93178.00 13100000.00 776202.00 2079727.00 7611441.00 628344.00 1132153.00 2231578.00 438224.00 L-glutamic acid 2 315062.00 607265.00 686415.00 1056124.00 635971.00 828957.00 1245492.00 119073.00 265091.00 522028.00 3149160.00 195888.00 74436.00 389935.00 902773.00 321185.00 220785.00 344382.00 369173.00 136098.00 542998.00 135112.00 381561.00 465753.00 1232743.00 1019986.00 168258.00 1065349.00 315807.00 345084.00 235478.00 598936.00 452625.00 767199.00 839136.00 473213.00 577012.00 223945.00 161046.00 97435.00 117765.00 2319272.00 248760.00 318967.00 123440.00 1801382.00 319231.00 544132.00 618367.00 109220.00 426134.00 255503.00 101179.00 116109.00 555148.00 114656.00 1359270.00 107470.00 130296.00 894471.00 527592.00 562986.00 297000.00 153047.00 627050.00 246530.00 105340.00 606894.00 156858.00 401504.00 378234.00 261814.00 202900.00 472665.00 672451.00 307455.00 179432.00 193350.00 372230.00 601259.00 410560.00 844258.00 1015462.00 191033.00 L-glutamic acid-2,3,3,4,4-d5 2 1325194.00 1082925.00 1228492.00 1506458.00 1509149.00 1714759.00 2060611.00 1006370.00 1537835.00 1244885.00 1889720.00 945263.00 702688.00 1325369.00 1017447.00 958734.00 1055417.00 1537174.00 1302426.00 2045130.00 1446374.00 960057.00 1077131.00 1854730.00 1337423.00 1136281.00 869534.00 1788404.00 1303580.00 1156780.00 1020341.00 840957.00 1327517.00 871444.00 1189854.00 1706518.00 881475.00 1106913.00 704313.00 935352.00 611883.00 1232952.00 890838.00 1730818.00 696336.00 1252915.00 789585.00 1069352.00 790496.00 1009099.00 637345.00 1289918.00 491954.00 1203062.00 822078.00 922200.00 654054.00 1138692.00 1190168.00 787626.00 879697.00 1118018.00 1823585.00 894330.00 1013850.00 405913.00 1011291.00 1124066.00 740658.00 527022.00 1100617.00 715429.00 914988.00 524842.00 2044449.00 728798.00 2195363.00 547186.00 1318300.00 1209806.00 1244482.00 934251.00 1166947.00 539845.00 L-glutamic acid-2,3,3,4,4-d5 3 (dehydrated) 2162853.00 1414779.00 2137722.00 1506748.00 2329232.00 1435708.00 3044171.00 1186991.00 3442766.00 1008127.00 2562730.00 1283676.00 899832.00 1226571.00 2309195.00 1207191.00 1897143.00 2109502.00 2052698.00 3012398.00 2143083.00 1383660.00 1572706.00 2330124.00 1861657.00 1588979.00 1456124.00 1951295.00 1716397.00 2335467.00 1771547.00 1448879.00 2315341.00 535999.00 2355906.00 2457900.00 1112927.00 2009401.00 798239.00 1659515.00 1211972.00 2092257.00 2713579.00 2216030.00 1159033.00 2127016.00 1351253.00 2244584.00 1311519.00 2007463.00 1304864.00 2411313.00 796100.00 1587297.00 1397773.00 2109505.00 1262599.00 2077249.00 282437.00 1503527.00 2705649.00 2097313.00 2074975.00 2656063.00 1205939.00 774064.00 1182025.00 2033068.00 1050388.00 1148207.00 1022735.00 1946349.00 1089024.00 925815.00 1675460.00 1673597.00 2282191.00 2062200.00 2068931.00 1940207.00 78937.00 1698246.00 1772249.00 1373675.00 L-homoserine 3 163505.00 46922.00 109026.00 1.00 1.00 89226.00 1.00 55695.00 118263.00 75096.00 131843.00 66174.00 108432.00 1.00 105631.00 60047.00 98182.00 121467.00 96338.00 1.00 110847.00 67141.00 66242.00 1.00 53749.00 44211.00 51804.00 54053.00 121636.00 58659.00 51854.00 76396.00 162946.00 49401.00 153865.00 1.00 56094.00 116107.00 67024.00 95430.00 35801.00 81696.00 1.00 113868.00 1.00 1.00 57868.00 126626.00 48855.00 123029.00 49623.00 88388.00 44471.00 181150.00 42764.00 167387.00 45479.00 81969.00 1.00 160556.00 56215.00 113404.00 1.00 1.00 52309.00 1.00 71049.00 83431.00 76574.00 40230.00 56288.00 62849.00 88177.00 54602.00 93602.00 75958.00 67860.00 35215.00 93073.00 1.00 78641.00 101937.00 1.00 65483.00 L-leucine 1 3202273.00 5741257.00 9090778.00 4395395.00 7682581.00 5673814.00 5868804.00 11800000.00 7717149.00 5700509.00 14800000.00 4179898.00 6062328.00 3951773.00 6073621.00 2306966.00 2784231.00 1371319.00 11500000.00 7582920.00 4948530.00 5775265.00 4075587.00 5216576.00 1563325.00 5071801.00 8111718.00 6006205.00 3554877.00 6346729.00 1926121.00 2319046.00 2789108.00 1939531.00 6475921.00 5471708.00 4502621.00 2351994.00 2889685.00 11100000.00 6402459.00 9359455.00 4163616.00 2523146.00 1819159.00 4264178.00 2185507.00 4656421.00 1642644.00 1883122.00 4269374.00 1466923.00 6891426.00 1480689.00 1453743.00 1972267.00 2615821.00 989692.00 2092940.00 5959026.00 3917918.00 12400000.00 1878259.00 5754641.00 7316020.00 3115999.00 246070.00 5933511.00 2391923.00 6912267.00 4695833.00 1946312.00 2406150.00 7996453.00 1713060.00 3964833.00 1682671.00 1635017.00 1556326.00 1371742.00 5071845.00 8289597.00 4295454.00 1776424.00 L-phenylalanine-phenyl-d5-2,3,3-d3 2 7220049.00 4463630.00 5730520.00 5148195.00 7704736.00 7022024.00 9013779.00 3915120.00 8055509.00 3719568.00 7152956.00 4638648.00 4480081.00 3995543.00 5185814.00 3748182.00 5202789.00 6900785.00 6175676.00 8145128.00 5238294.00 3696020.00 4160638.00 7543888.00 3703847.00 4622262.00 3850370.00 5598917.00 5430272.00 4554393.00 4919103.00 3660444.00 5757770.00 3320425.00 5480555.00 7654490.00 3690741.00 5278302.00 3535106.00 5239657.00 3320062.00 4999073.00 3548283.00 6209042.00 3197482.00 4251566.00 3662792.00 5143329.00 3160364.00 5221032.00 2753810.00 5735105.00 2404947.00 5106816.00 3397834.00 4437586.00 2845807.00 5252855.00 5867086.00 3574874.00 3665022.00 5455392.00 7439929.00 5201165.00 4410609.00 1979957.00 4238902.00 4803248.00 4541751.00 2549464.00 5930873.00 2857884.00 4312941.00 1843750.00 6997710.00 3755577.00 8163005.00 2455651.00 5312197.00 5338788.00 6157790.00 4641455.00 5448445.00 3026459.00 L-proline 2 4615888.00 3042986.00 3503163.00 4483957.00 2387682.00 1246155.00 2756312.00 2139518.00 4058979.00 2869754.00 4640455.00 4741954.00 1145461.00 3043258.00 2162801.00 1218089.00 3890286.00 2810115.00 1796835.00 2500586.00 2494845.00 2538813.00 2670701.00 3461233.00 1130893.00 3570254.00 2925843.00 1830306.00 2586694.00 4026096.00 2291903.00 2402044.00 5886161.00 2181890.00 3485927.00 1905156.00 1988292.00 2737121.00 3051083.00 1912341.00 809988.00 1635602.00 1313556.00 6231163.00 1857784.00 4300616.00 3347247.00 2274617.00 2364026.00 4231676.00 834627.00 4623823.00 837009.00 2838626.00 3300898.00 2512264.00 1201135.00 2854174.00 992858.00 3484348.00 1542041.00 3515190.00 2285682.00 5067482.00 1552350.00 2433287.00 3578307.00 3017252.00 1803072.00 2329627.00 2621982.00 5129945.00 1799640.00 2240416.00 3138200.00 1173016.00 2785688.00 962799.00 2162682.00 3179907.00 1878865.00 2664846.00 1438310.00 2429071.00 L-pyroglutamic acid/ glutamic acid 8780538.00 3826978.00 5911496.00 5355785.00 6773599.00 3846565.00 8419941.00 4695445.00 21100000.00 5803461.00 11900000.00 3483461.00 4127254.00 4375936.00 7115975.00 5180910.00 6285247.00 12100000.00 4673536.00 7353203.00 7550058.00 3618891.00 4328514.00 10600000.00 8281697.00 4638052.00 4271068.00 6593211.00 8194325.00 4184338.00 5366431.00 5703769.00 7015379.00 3401492.00 5495026.00 8556798.00 4793344.00 9699415.00 4679522.00 6255268.00 7796303.00 6986510.00 10000000.00 9115675.00 3752353.00 7821319.00 5738124.00 6377970.00 4068187.00 6082841.00 4452276.00 7186806.00 2548303.00 6636779.00 3612215.00 6352111.00 8607809.00 7004841.00 7953453.00 7229086.00 8128488.00 7192919.00 6021323.00 10500000.00 5425630.00 3422766.00 5234461.00 8994257.00 4293864.00 3571489.00 5658496.00 6904958.00 5302743.00 3323858.00 4710395.00 7056394.00 6987658.00 5802486.00 6748605.00 9263503.00 7580981.00 8319788.00 6799910.00 5373820.00 L-serine 1 4569918.00 5139452.00 4038049.00 3471399.00 4698324.00 1169291.00 3719439.00 4466932.00 3344727.00 65589.00 85576.00 5302786.00 1633916.00 1131402.00 2618083.00 2972185.00 3757869.00 2509528.00 3369634.00 1206423.00 4567716.00 2682325.00 2578041.00 2960353.00 1390843.00 5136412.00 3338750.00 1885241.00 1500007.00 1795002.00 2628028.00 3026512.00 4993656.00 1341944.00 2800525.00 2063695.00 1557882.00 3989883.00 1694393.00 2178128.00 1903866.00 2822958.00 1455250.00 3107450.00 2796240.00 167630.00 1705573.00 3480695.00 2344743.00 2031094.00 1158857.00 4469951.00 1472783.00 2562929.00 2726661.00 2267680.00 1668797.00 15500000.00 1971320.00 167510.00 1620031.00 2570667.00 2858609.00 5377485.00 2491243.00 2166922.00 946290.00 88888.00 2013243.00 3321040.00 2506289.00 3619293.00 3331070.00 2666227.00 2448502.00 2678882.00 1373341.00 1724397.00 1600701.00 2208664.00 2413247.00 3728783.00 2009945.00 1068240.00 L-threonine 1 3616846.00 7272524.00 4129607.00 3831596.00 4179254.00 1675241.00 4236346.00 5103769.00 7290583.00 2866392.00 4907479.00 5492468.00 1326164.00 2421327.00 3050145.00 3209509.00 4021523.00 2739214.00 3797005.00 2591738.00 3964498.00 3483875.00 2919049.00 5536708.00 1740583.00 4227976.00 3493322.00 3668301.00 2485141.00 3102426.00 2417377.00 5297835.00 5744763.00 2261446.00 4490966.00 2591872.00 2817644.00 4422723.00 4060059.00 3709547.00 2338201.00 3514921.00 1875408.00 3255651.00 1956808.00 4574348.00 3217872.00 5194008.00 2229735.00 2654428.00 1199139.00 5510545.00 1692411.00 1800134.00 5644289.00 2338604.00 2446427.00 2770567.00 1381547.00 2656045.00 5225237.00 3191744.00 3519847.00 7634615.00 3138462.00 1857738.00 1906594.00 3230714.00 3411313.00 4901990.00 2003955.00 3222204.00 2786709.00 4834329.00 5070292.00 1771191.00 2232857.00 2669998.00 2762547.00 3987938.00 2231129.00 4211769.00 2444048.00 1883957.00 L-threonine 2 3871804.00 3438650.00 4167996.00 3193462.00 4343691.00 1910611.00 5607006.00 2508049.00 9310443.00 3247492.00 7019056.00 2737258.00 1383952.00 2374363.00 4034719.00 3471199.00 4264965.00 2644705.00 2855892.00 5559818.00 4650337.00 3344018.00 3242332.00 6105877.00 2515302.00 6731737.00 5419296.00 5760613.00 3376110.00 4866821.00 3590311.00 3723586.00 6712925.00 2992479.00 5536411.00 3480710.00 2359950.00 5047368.00 4267306.00 2788851.00 1687151.00 4969142.00 5687530.00 5459717.00 2836803.00 6154727.00 3792643.00 5148244.00 4189960.00 3185101.00 2271712.00 6430228.00 1443738.00 4037238.00 3156904.00 4243573.00 5993532.00 3027265.00 2259874.00 4862358.00 8182035.00 5200358.00 7929291.00 8892178.00 2972171.00 3281137.00 3248870.00 6531144.00 2961451.00 4254057.00 2869493.00 6343964.00 2902541.00 5252924.00 5464577.00 2932689.00 3063937.00 3290728.00 3223075.00 6273205.00 4658995.00 4662946.00 5708130.00 2716740.00 L-tyrosine-3,3-d2 2 39000000.00 41400000.00 33200000.00 42300000.00 44100000.00 41300000.00 41400000.00 20700000.00 43900000.00 32900000.00 12900000.00 32900000.00 26400000.00 18900000.00 25500000.00 43300000.00 22400000.00 51800000.00 26400000.00 40600000.00 27500000.00 27400000.00 42900000.00 22800000.00 14500000.00 24600000.00 19400000.00 21500000.00 25300000.00 25300000.00 26900000.00 25500000.00 41600000.00 30700000.00 35400000.00 22700000.00 37100000.00 31400000.00 37300000.00 27200000.00 15200000.00 23900000.00 22200000.00 40400000.00 20400000.00 30100000.00 22300000.00 23900000.00 18600000.00 31400000.00 15100000.00 43300000.00 24600000.00 31300000.00 21900000.00 22700000.00 14700000.00 34500000.00 17600000.00 23700000.00 19600000.00 30500000.00 31200000.00 23100000.00 31700000.00 17700000.00 27300000.00 18100000.00 16100000.00 21600000.00 30900000.00 21900000.00 29700000.00 12500000.00 48100000.00 9106095.00 37400000.00 17800000.00 18900000.00 26800000.00 15400000.00 22400000.00 14500000.00 16500000.00 L-valine 1 2681544.00 7093415.00 4390653.00 5728762.00 9700710.00 5835179.00 3703225.00 7128604.00 2278555.00 7573189.00 11200000.00 3606625.00 1433898.00 4711179.00 7692565.00 6884431.00 2603272.00 4358049.00 927817.00 4350617.00 2014402.00 2222193.00 5723276.00 4421177.00 1252315.00 2333413.00 4280920.00 2158370.00 838428.00 3756395.00 2379895.00 3719646.00 4771206.00 6948549.00 8938033.00 1970142.00 10700000.00 1938095.00 2467857.00 3226377.00 4247426.00 817601.00 694127.00 2663231.00 2326364.00 3894972.00 2125870.00 5768521.00 2064880.00 1364767.00 2537450.00 2265190.00 1989583.00 643222.00 2702862.00 1556264.00 3958830.00 1390596.00 952748.00 3056058.00 2486658.00 5900664.00 2871918.00 4710220.00 2443323.00 1086146.00 480482.00 7662010.00 3446649.00 9404279.00 3014803.00 2160756.00 3060074.00 5586762.00 1652029.00 4389218.00 2515056.00 2796020.00 2648391.00 2067915.00 3039915.00 5127555.00 2410004.00 2781586.00 L-valine 2 1412045.00 1987557.00 2235316.00 8371957.00 7297589.00 4565151.00 4215729.00 5624993.00 2912865.00 30912.00 20000000.00 523882.00 41064.00 2251376.00 4391531.00 3534386.00 3340431.00 2396633.00 3062901.00 1477096.00 2347219.00 600617.00 576717.00 6380215.00 1574764.00 4002422.00 3911119.00 2221727.00 731538.00 11100000.00 163457.00 3418168.00 424971.00 3792458.00 17100000.00 3346146.00 3917314.00 2965237.00 2389314.00 1244586.00 3455551.00 3668141.00 109381.00 1390481.00 5183971.00 5922469.00 4718168.00 375867.00 2656159.00 1053172.00 3986113.00 3575829.00 2437349.00 1528042.00 1780326.00 1175411.00 2992856.00 109644.00 2120096.00 2705656.00 841360.00 656614.00 2580901.00 3959918.00 1872309.00 1248088.00 1279951.00 173002.00 2361839.00 10500000.00 954268.00 2488443.00 2575267.00 437753.00 4778376.00 2915661.00 2764071.00 1627725.00 2370949.00 545683.00 2497863.00 4878324.00 2809679.00 52458.00 lactulose 1 43598.00 4087.00 106996.00 422330.00 73885.00 661356.00 50760.00 2445.00 53775.00 635573.00 38683.00 8927.00 682973.00 9575.00 590549.00 27087.00 385421.00 24589.00 309984.00 196884.00 4121579.00 942089.00 558560.00 81870.00 7474549.00 963791.00 651711.00 36840.00 133142.00 13678.00 18974.00 557009.00 290013.00 192198.00 215664.00 20843.00 327061.00 122071.00 794184.00 1166583.00 303279.00 41860.00 20987.00 751983.00 61370.00 289469.00 183648.00 135559.00 22427.00 683598.00 41685.00 19824.00 49642.00 5075673.00 946789.00 2867136.00 1166066.00 569392.00 679771.00 351983.00 1743580.00 1105752.00 241808.00 31009.00 35881.00 3779596.00 39583.00 205386.00 50316.00 63658.00 266240.00 75870.00 582660.00 99647.00 400255.00 140325.00 46000.00 860401.00 1187237.00 74044.00 122978.00 191814.00 257241.00 181315.00 lauric acid 126803.00 220122.00 212092.00 341472.00 1038351.00 185101.00 549473.00 159419.00 1037370.00 124929.00 246779.00 375807.00 1116437.00 363722.00 368894.00 108180.00 302366.00 400863.00 211614.00 595298.00 1384689.00 678348.00 198012.00 260096.00 82811.00 247928.00 192967.00 177767.00 177518.00 267873.00 183897.00 212909.00 190470.00 98309.00 206610.00 536216.00 336197.00 237654.00 431003.00 557142.00 163818.00 203479.00 307637.00 448327.00 107973.00 400698.00 245053.00 181084.00 138336.00 310064.00 101831.00 204657.00 141852.00 374191.00 91074.00 133850.00 116161.00 148214.00 210779.00 157041.00 246519.00 483773.00 165661.00 237456.00 353393.00 105839.00 96441.00 324618.00 196314.00 59538.00 296309.00 245077.00 111792.00 116410.00 400117.00 551858.00 675311.00 174772.00 653275.00 135737.00 732954.00 625311.00 329512.00 283838.00 linoleic acid 3440218.00 23300000.00 10800000.00 2196944.00 24400000.00 3832356.00 25500000.00 28400000.00 32200000.00 10100000.00 20700000.00 3500836.00 21900000.00 12800000.00 19700000.00 3761773.00 4988611.00 1944327.00 11000000.00 15100000.00 3091957.00 3011946.00 9889512.00 2767179.00 17500000.00 16200000.00 18500000.00 11000000.00 1614716.00 16900000.00 11400000.00 8029835.00 2952769.00 5179593.00 7902629.00 7154975.00 29900000.00 18000000.00 16200000.00 13500000.00 6937346.00 15700000.00 9394809.00 8819124.00 5477720.00 5506076.00 5494994.00 6635181.00 4340968.00 10600000.00 3282716.00 11000000.00 12600000.00 5848537.00 3129199.00 7484998.00 4714300.00 2984114.00 3015640.00 10000000.00 11100000.00 13000000.00 740136.00 2513313.00 19300000.00 4625775.00 2012726.00 7523279.00 6541541.00 9611631.00 1217269.00 1349402.00 3068824.00 6990667.00 3117536.00 7248881.00 9295645.00 7576048.00 5948152.00 183031.00 18500000.00 6023500.00 5170973.00 9807280.00 myo-inositol 6024354.00 15300000.00 6167286.00 7421908.00 7112586.00 12700000.00 25100000.00 6029020.00 7417299.00 22400000.00 56200000.00 7926370.00 10800000.00 49700000.00 8896447.00 4553894.00 11200000.00 26400000.00 5418614.00 3653179.00 5000868.00 4117715.00 16700000.00 4673960.00 29700000.00 7697508.00 6368083.00 2639398.00 23200000.00 4996674.00 5497450.00 4632118.00 25300000.00 8896625.00 6848254.00 4302817.00 13200000.00 6339598.00 5234012.00 16400000.00 2685611.00 7460583.00 14700000.00 8810140.00 5552194.00 16500000.00 18100000.00 8742883.00 7061848.00 4883582.00 4321101.00 9479331.00 7108634.00 23500000.00 5925501.00 13300000.00 3593194.00 28300000.00 3127948.00 53300000.00 5638017.00 10600000.00 12100000.00 10800000.00 14100000.00 9385307.00 22300000.00 13000000.00 1851968.00 4142679.00 9363441.00 5462132.00 19500000.00 11500000.00 2389634.00 4915122.00 11900000.00 7299281.00 5692626.00 5354378.00 8265420.00 9435363.00 4407682.00 5583522.00 Myristic Acid d27 9199176.00 6373704.00 11800000.00 6220377.00 9965706.00 14400000.00 3775010.00 5337028.00 7134168.00 9477864.00 10400000.00 6091756.00 8635814.00 8941397.00 7857048.00 9114214.00 5485808.00 9990905.00 6867100.00 12200000.00 4931316.00 5690686.00 6471988.00 5332307.00 5409112.00 5718900.00 5017182.00 5257225.00 7941973.00 5930339.00 8168408.00 4876379.00 8192897.00 6044608.00 8093297.00 5891682.00 11500000.00 7972936.00 5795302.00 8954945.00 5778816.00 8190559.00 5758046.00 8895668.00 5182367.00 7544321.00 5389759.00 7728511.00 5291098.00 8130270.00 4927331.00 8329223.00 4987993.00 7106241.00 5060592.00 7103186.00 4826580.00 7418921.00 5562257.00 8054388.00 5124968.00 8287707.00 5266206.00 4472395.00 9506304.00 3995376.00 5079301.00 7151655.00 9339382.00 4626803.00 2373052.00 3886257.00 8411185.00 4001217.00 10300000.00 4186560.00 9067343.00 3818123.00 5397536.00 6463309.00 5008462.00 7768132.00 7409722.00 7386253.00 N-acetyl-5-hydroxytryptamine 1 105000000.00 145000000.00 117000000.00 114000000.00 111000000.00 132000000.00 102000000.00 102000000.00 107000000.00 125000000.00 149000000.00 138000000.00 33000000.00 129000000.00 119000000.00 70300000.00 112000000.00 133000000.00 29900000.00 135000000.00 92900000.00 104000000.00 137000000.00 97900000.00 97500000.00 129000000.00 95600000.00 126000000.00 87700000.00 131000000.00 96500000.00 21300000.00 108000000.00 107000000.00 102000000.00 88900000.00 162000000.00 101000000.00 97100000.00 83400000.00 150000000.00 92500000.00 113000000.00 86400000.00 118000000.00 107000000.00 162000000.00 112000000.00 129000000.00 103000000.00 107000000.00 71800000.00 95000000.00 92000000.00 130000000.00 99000000.00 116000000.00 75000000.00 106000000.00 109000000.00 126000000.00 84800000.00 117000000.00 96900000.00 146000000.00 66600000.00 105000000.00 80700000.00 121000000.00 98000000.00 118000000.00 70500000.00 82600000.00 18700000.00 142000000.00 34300000.00 135000000.00 17100000.00 140000000.00 88800000.00 78400000.00 104000000.00 106000000.00 71100000.00 oxalic acid 18800000.00 24100000.00 18500000.00 20500000.00 21400000.00 21100000.00 28400000.00 23600000.00 17600000.00 29500000.00 30800000.00 29400000.00 7828813.00 21400000.00 41700000.00 33200000.00 26400000.00 17100000.00 24900000.00 22300000.00 19400000.00 18600000.00 31300000.00 19600000.00 29800000.00 19900000.00 23500000.00 17500000.00 16600000.00 18000000.00 21700000.00 36800000.00 36700000.00 40700000.00 40500000.00 20000000.00 21800000.00 25900000.00 12600000.00 18900000.00 31300000.00 42000000.00 29000000.00 41600000.00 25100000.00 51400000.00 32300000.00 48600000.00 39600000.00 35400000.00 23200000.00 29300000.00 28300000.00 29200000.00 26300000.00 50900000.00 41000000.00 37700000.00 38300000.00 78800000.00 33900000.00 37800000.00 33900000.00 50500000.00 32500000.00 32800000.00 26400000.00 46200000.00 54300000.00 45400000.00 35500000.00 40700000.00 27900000.00 53000000.00 27500000.00 70300000.00 21300000.00 58000000.00 25800000.00 51800000.00 34800000.00 61900000.00 36800000.00 43900000.00 palmitic acid 34700000.00 75300000.00 45300000.00 47300000.00 56900000.00 25900000.00 57300000.00 32300000.00 63900000.00 51200000.00 50700000.00 20600000.00 61600000.00 29800000.00 48100000.00 35900000.00 24100000.00 41200000.00 42100000.00 27400000.00 22100000.00 26900000.00 42100000.00 21100000.00 35800000.00 26900000.00 24100000.00 24500000.00 32300000.00 26700000.00 40600000.00 20600000.00 29200000.00 33800000.00 34200000.00 26200000.00 73300000.00 43000000.00 46600000.00 42800000.00 26000000.00 45800000.00 27700000.00 35600000.00 15200000.00 29700000.00 22100000.00 29000000.00 18500000.00 36700000.00 16700000.00 31200000.00 45500000.00 31300000.00 16500000.00 34000000.00 16000000.00 25900000.00 16400000.00 34500000.00 24600000.00 46500000.00 12000000.00 15400000.00 40200000.00 23800000.00 26500000.00 21100000.00 33600000.00 26900000.00 29200000.00 13400000.00 24800000.00 22600000.00 27500000.00 21600000.00 26400000.00 28900000.00 21800000.00 23600000.00 26400000.00 35500000.00 22700000.00 35500000.00 Phenylalanine 1 3695337.00 1812588.00 1818002.00 2430748.00 3498616.00 1274403.00 2111511.00 1189934.00 2243825.00 2015354.00 3535691.00 1318344.00 2662400.00 1528426.00 1867158.00 1301954.00 3184852.00 5880276.00 1420441.00 2172654.00 2275535.00 1102390.00 233223.00 4096740.00 1138882.00 1141896.00 1120906.00 320698.00 218073.00 1128933.00 1422959.00 732806.00 3970101.00 905849.00 1987157.00 4236528.00 1069052.00 1680591.00 1366228.00 1719072.00 1716869.00 1246729.00 2728086.00 2526561.00 1333974.00 3288349.00 2365522.00 1494031.00 699416.00 1990518.00 824835.00 3300223.00 1018624.00 2209135.00 1541592.00 725203.00 1362587.00 1992306.00 2458722.00 1710046.00 2270681.00 2109438.00 3959909.00 4056646.00 1784851.00 720706.00 1193846.00 2374461.00 840305.00 1579712.00 1162222.00 1511014.00 2560680.00 793931.00 1245440.00 1566578.00 4045269.00 1981479.00 3839542.00 2923793.00 1493780.00 2117879.00 1025291.00 673966.00 phosphoric acid 117000000.00 120000000.00 117000000.00 158000000.00 126000000.00 86900000.00 10300000.00 128000000.00 133000000.00 84400000.00 99100000.00 127000000.00 96000000.00 104000000.00 110000000.00 70700000.00 121000000.00 43100000.00 119000000.00 84100000.00 114000000.00 81200000.00 81500000.00 73700000.00 130000000.00 125000000.00 102000000.00 96300000.00 84100000.00 86300000.00 52300000.00 95600000.00 41000000.00 77400000.00 108000000.00 81800000.00 79000000.00 105000000.00 65800000.00 102000000.00 78500000.00 94600000.00 22100000.00 110000000.00 60100000.00 112000000.00 77900000.00 95500000.00 26900000.00 87600000.00 62400000.00 107000000.00 58600000.00 77000000.00 109000000.00 92400000.00 63700000.00 86100000.00 61700000.00 102000000.00 86100000.00 93000000.00 30800000.00 76800000.00 16800000.00 78300000.00 29300000.00 83800000.00 68800000.00 68600000.00 69700000.00 82700000.00 50500000.00 97400000.00 91700000.00 83800000.00 54800000.00 55100000.00 65400000.00 75100000.00 62400000.00 97100000.00 78600000.00 72400000.00 putrescine 890400.00 483567.00 823870.00 633914.00 1669677.00 735718.00 504304.00 631814.00 841318.00 3084373.00 2488845.00 368851.00 745167.00 1861633.00 1405271.00 610234.00 934513.00 3125969.00 644867.00 671075.00 996747.00 444142.00 477187.00 1927500.00 365643.00 318895.00 361031.00 464155.00 1166743.00 626649.00 978454.00 1276138.00 1814508.00 865347.00 1865276.00 553857.00 1336246.00 907528.00 424790.00 738088.00 673805.00 87024.00 923946.00 1773347.00 680604.00 1659854.00 579596.00 1329103.00 478395.00 865072.00 603257.00 1065152.00 651724.00 650403.00 15977.00 1318825.00 585067.00 175.00 902089.00 1587902.00 793356.00 502735.00 1883566.00 1281821.00 11205.00 438435.00 2783.00 1005.00 1304256.00 948841.00 1090793.00 590133.00 1577956.00 694418.00 1450360.00 322747.00 957373.00 389950.00 22248.00 1254536.00 1005321.00 1120349.00 1490.00 388627.00 ribitol 528559.00 394359.00 556393.00 710311.00 634481.00 817701.00 1230969.00 24771.00 675766.00 211738.00 2456260.00 626510.00 655695.00 8737796.00 418881.00 292036.00 601981.00 1257736.00 431813.00 556508.00 331892.00 420889.00 427622.00 709143.00 2673579.00 336647.00 518394.00 176616.00 3122597.00 84073.00 361106.00 192732.00 888082.00 352904.00 542029.00 684038.00 976011.00 421942.00 241352.00 2024879.00 325874.00 475026.00 620536.00 574972.00 332077.00 2585741.00 901307.00 1038613.00 340108.00 815851.00 146499.00 545831.00 175771.00 1347732.00 541273.00 871455.00 285490.00 1288249.00 375360.00 2688003.00 445092.00 751937.00 775811.00 319931.00 651481.00 271055.00 987484.00 1587293.00 523020.00 207853.00 378292.00 291571.00 558140.00 425914.00 633857.00 166167.00 2151038.00 338609.00 500677.00 1210104.00 678591.00 656821.00 608119.00 455693.00 ribose 64739.00 20671.00 76295.00 86251.00 15407.00 96030.00 108014.00 29359.00 75315.00 81215.00 135343.00 135103.00 60665.00 262544.00 54932.00 13613.00 81988.00 147547.00 43867.00 29104.00 14709.00 18064.00 33783.00 94944.00 330156.00 22531.00 37973.00 19110.00 253087.00 22744.00 22643.00 78838.00 23091.00 67036.00 27919.00 47931.00 59272.00 28591.00 15369.00 130725.00 60752.00 46462.00 30032.00 32215.00 31243.00 104792.00 54307.00 18670.00 107943.00 102040.00 36297.00 82332.00 13555.00 109387.00 18501.00 130951.00 42513.00 81755.00 13728.00 199233.00 131429.00 38959.00 100964.00 54630.00 40324.00 18211.00 102621.00 135183.00 37397.00 49409.00 23603.00 105512.00 94422.00 38751.00 197355.00 27645.00 127661.00 63985.00 40125.00 137386.00 71275.00 148303.00 82205.00 34606.00 stearic acid 64700000.00 55700000.00 70400000.00 77800000.00 75300000.00 44700000.00 78800000.00 82600000.00 75600000.00 51700000.00 73300000.00 39400000.00 76100000.00 44600000.00 70500000.00 38100000.00 58000000.00 40200000.00 43700000.00 42500000.00 44700000.00 41500000.00 70900000.00 37300000.00 41100000.00 35000000.00 49300000.00 32600000.00 52800000.00 35100000.00 60200000.00 64300000.00 55700000.00 52300000.00 58300000.00 34100000.00 118000000.00 57100000.00 31700000.00 58700000.00 39700000.00 63200000.00 35800000.00 57300000.00 52300000.00 53600000.00 33700000.00 56500000.00 32800000.00 58000000.00 27700000.00 48400000.00 29100000.00 52400000.00 35500000.00 53500000.00 31400000.00 49800000.00 31000000.00 51700000.00 34000000.00 56600000.00 27500000.00 31000000.00 53000000.00 31800000.00 47600000.00 32500000.00 48100000.00 49000000.00 47700000.00 27200000.00 47900000.00 32700000.00 34600000.00 33900000.00 34300000.00 42500000.00 36400000.00 44600000.00 34600000.00 67700000.00 29700000.00 51700000.00 tagatose 1 15700000.00 747976.00 11300000.00 3813427.00 24074.00 8375169.00 1657093.00 599179.00 1407992.00 1965372.00 717907.00 17200000.00 1203331.00 39700000.00 647710.00 79621.00 913191.00 11500000.00 1227344.00 1503903.00 5278027.00 44200000.00 98600000.00 806231.00 1872839.00 1288899.00 306646.00 1026095.00 29300000.00 839941.00 929233.00 21800000.00 61700000.00 3439739.00 196685.00 508966.00 1305097.00 2328127.00 36100000.00 3802676.00 1918081.00 143116.00 2376700.00 2392323.00 628115.00 8424468.00 17400000.00 2408090.00 1180858.00 1998611.00 439867.00 47668.00 64548.00 8207598.00 9785228.00 550698.00 7916018.00 8343227.00 3894539.00 12400000.00 8449074.00 645903.00 44500000.00 17600000.00 1039427.00 6017689.00 9452936.00 755866.00 498918.00 1115623.00 2295436.00 21600000.00 36300000.00 381992.00 52300000.00 2729531.00 1070202.00 1268589.00 2659083.00 18900000.00 1166408.00 233505.00 623974.00 278224.00 trans-aconitic acid 106588.00 152226.00 176021.00 138784.00 150091.00 120005.00 282470.00 145019.00 262843.00 169193.00 185624.00 136952.00 170478.00 1016255.00 89720.00 94108.00 108810.00 268798.00 37602.00 189610.00 83939.00 98496.00 181467.00 162520.00 143537.00 107184.00 137436.00 44117.00 237384.00 117166.00 107821.00 34749.00 27568.00 27178.00 67987.00 118079.00 127132.00 118504.00 93951.00 119438.00 97060.00 107462.00 152260.00 77157.00 57735.00 114256.00 135307.00 82032.00 54846.00 164849.00 41146.00 167542.00 77975.00 136781.00 43966.00 105649.00 80701.00 135477.00 39482.00 183871.00 96534.00 96716.00 248328.00 15868.00 189122.00 64849.00 150597.00 94599.00 58232.00 54379.00 86549.00 73571.00 46204.00 40385.00 206530.00 44902.00 311384.00 40036.00 54462.00 41164.00 84213.00 74389.00 111280.00 96310.00 tyramine 3601552.00 5418235.00 5332602.00 6532514.00 8478062.00 4845184.00 1644012.00 107265.00 6041003.00 5863923.00 256459.00 1725472.00 2030603.00 944277.00 4390064.00 2273317.00 2081012.00 5962043.00 153202.00 31495.00 151768.00 4026642.00 5784278.00 3700839.00 1864043.00 3022697.00 69311.00 3323352.00 1823734.00 262616.00 208771.00 4208.00 9370044.00 4227209.00 1324666.00 285918.00 1680697.00 3006859.00 8936.00 2758647.00 648104.00 4296438.00 2538971.00 4095441.00 216582.00 5620923.00 2081464.00 56710.00 3152383.00 3160238.00 1158.00 7626389.00 2993192.00 3571724.00 4499448.00 3624412.00 1670097.00 1238020.00 652988.00 3180623.00 3067231.00 5450206.00 134405.00 4393047.00 946282.00 996385.00 2161440.00 787885.00 1936640.00 575725.00 4133709.00 2829199.00 1694196.00 2095940.00 5107229.00 985187.00 4711626.00 510845.00 109707.00 3874460.00 1707374.00 921077.00 738940.00 1798948.00 tyrosine 2 40500000.00 45900000.00 36800000.00 46400000.00 49100000.00 34100000.00 38800000.00 19900000.00 38400000.00 36100000.00 34800000.00 31300000.00 25900000.00 18400000.00 23600000.00 39400000.00 23500000.00 53700000.00 22900000.00 34300000.00 29500000.00 24700000.00 46900000.00 24800000.00 191494.00 24200000.00 19600000.00 16000000.00 24800000.00 30800000.00 28100000.00 26200000.00 39100000.00 23900000.00 37600000.00 24400000.00 21100000.00 30600000.00 33700000.00 995699.00 13600000.00 23000000.00 23900000.00 42100000.00 21300000.00 29700000.00 25000000.00 20800000.00 18200000.00 34200000.00 13200000.00 43500000.00 27200000.00 34900000.00 22500000.00 19800000.00 14200000.00 35300000.00 18300000.00 790438.00 22300000.00 27300000.00 29000000.00 24800000.00 33500000.00 17800000.00 22700000.00 18700000.00 17300000.00 22500000.00 33200000.00 22500000.00 31100000.00 10900000.00 43300000.00 8941973.00 31200000.00 21000000.00 7703542.00 28800000.00 15200000.00 22600000.00 13200000.00 13200000.00 urea 146000000.00 121000000.00 110000000.00 102000000.00 178000000.00 122000000.00 192000000.00 195000000.00 116000000.00 8906347.00 15800000.00 98700000.00 203000000.00 153000000.00 161000000.00 88000000.00 180000000.00 135000000.00 156000000.00 66100000.00 155000000.00 98600000.00 71900000.00 113000000.00 224000000.00 26400000.00 180000000.00 70900000.00 15500000.00 102000000.00 158000000.00 65100000.00 196000000.00 102000000.00 162000000.00 99000000.00 99700000.00 92400000.00 40000000.00 80700000.00 89900000.00 139000000.00 180000000.00 132000000.00 122000000.00 9442056.00 111000000.00 126000000.00 80800000.00 87000000.00 85200000.00 136000000.00 44000000.00 25300000.00 137000000.00 121000000.00 63900000.00 68500000.00 78400000.00 10400000.00 135000000.00 196000000.00 123000000.00 93200000.00 89600000.00 132000000.00 8661920.00 62500000.00 72200000.00 78100000.00 80200000.00 96100000.00 122000000.00 100000000.00 72900000.00 110000000.00 56600000.00 71200000.00 83600000.00 47600000.00 78800000.00 125000000.00 30600000.00 38400000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Mass Retention Time 2,3-butanediol 2 117 6.5583086 2-hydroxybenzyl alcohol 253 12.097363 alpha tocophereol 73 27.381786 alpha-D-glucosamine 1-phosphate 147 16.848913 arabitol 217 15.42892 arachidic acid 117 22.333544 cholesterol 129 27.550484 citric acid 103 16.540068 Creatinine 115 13.588048 D-glucose 2 [17.625] / [24749] D-glucose 1 74 17.585623 D-malic acid 233 12.741369 D-threitol 147 12.99232 diglycerol 2 147 16.126179 DL-isoleucine 1 57 8.793757 DL-isoleucine 2 142 10.2688265 ethanolamine 174 9.897996 glyceric acid 189 10.72494 glycine 175 10.448885 glycine-d5 deuterated 147 10.441108 L- sorbose 2 217 17.11448 L-(+) lactic acid 55 7.268803 L-alanine-2,3,3,3-d4 120 7.590452 L-cystine 3 218 21.084375 L-glutamic acid 2 246 14.336142 L-glutamic acid-2,3,3,4,4-d5 2 251 14.301611 L-glutamic acid-2,3,3,4,4-d5 3 (dehydrated) 161 13.144561 L-homoserine 3 290 14.940201 L-leucine 1 75 8.518674 L-phenylalanine-phenyl-d5-2,3,3-d3 2 98 14.394167 L-proline 2 142 10.34973 L-pyroglutamic acid/ glutamic acid 230 13.178329 L-serine 1 73 9.797893 L-threonine 1 117 10.279279 L-threonine 2 73 11.45282 L-tyrosine-3,3-d2 2 218 17.795265 L-valine 1 72 7.6904435 L-valine 2 146 9.236076 lactulose 1 73 23.835054 lauric acid 257 14.742714 linoleic acid 75 20.381765 myo-inositol 217 19.28249 Myristic Acid d27 120 16.674145 N-acetyl-5-hydroxytryptamine 1 73 22.142206 oxalic acid 147 8.150384 palmitic acid 117 18.860367 Phenylalanine 1 120 13.532542 phosphoric acid 73 10.012794 putrescine 174 15.852894 ribitol 217 15.482251 ribose 307 14.990783 stearic acid 117 20.666618 tagatose 1 103 17.10176 trans-aconitic acid 229 15.7733965 tyramine 174 17.739315 tyrosine 2 174 17.797825 urea 147 9.711079 METABOLITES_END #END