#METABOLOMICS WORKBENCH michaelsa93_20160509_133549 DATATRACK_ID:621 VERSION 1 CREATED_ON July 9, 2016, 1:23 pm #PROJECT PR:PROJECT_TITLE Systemic Metabolomic Changes in Blood Samples of Lung Cancer Patients Identified PR:PROJECT_TITLE by Gas Chromatography Time-of-Flight Mass Spectrometry PR:PROJECT_SUMMARY Lung cancer is a leading cause of cancer deaths worldwide. Metabolic alterations PR:PROJECT_SUMMARY in tumor cells coupled with systemic indicators of the host response to tumor PR:PROJECT_SUMMARY development have the potential to yield blood profiles with clinical utility for PR:PROJECT_SUMMARY diagnosis and monitoring of treatment. We report results from two separate PR:PROJECT_SUMMARY studies using gas chromatography time-of-flight mass spectrometry (GC-TOF MS) to PR:PROJECT_SUMMARY profile metabolites in human blood samples that significantly differ from PR:PROJECT_SUMMARY non-small cell lung cancer (NSCLC) adenocarcinoma and other lung cancer cases. PR:PROJECT_SUMMARY Metabolomic analysis of blood samples from the two studies yielded a total of PR:PROJECT_SUMMARY 437 metabolites, of which 148 were identified as known compounds and 289 PR:PROJECT_SUMMARY identified as unknown compounds. Differential analysis identified 15 known PR:PROJECT_SUMMARY metabolites in one study and 18 in a second study that were statistically PR:PROJECT_SUMMARY different (p-values <0.05). Levels of maltose, palmitic acid, glycerol, PR:PROJECT_SUMMARY ethanolamine, glutamic acid, and lactic acid were increased in cancer samples PR:PROJECT_SUMMARY while amino acids tryptophan, lysine and histidine decreased. Many of the PR:PROJECT_SUMMARY metabolites were found to be significantly different in both studies, suggesting PR:PROJECT_SUMMARY that metabolomics appears to be robust enough to find systemic changes from lung PR:PROJECT_SUMMARY cancer, thus showing the potential of this type of analysis for lung cancer PR:PROJECT_SUMMARY detection. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:PUBLICATIONS doi: 10.3390/metabo5020192 #STUDY ST:STUDY_TITLE Systemic Metabolomic Changes in Blood Samples of Lung Cancer Patients Identified ST:STUDY_TITLE by Gas Chromatography Time-of-Flight Mass Spectrometry ST:STUDY_SUMMARY Lung cancer is a leading cause of cancer deaths worldwide. Metabolic alterations ST:STUDY_SUMMARY in tumor cells coupled with systemic indicators of the host response to tumor ST:STUDY_SUMMARY development have the potential to yield blood profiles with clinical utility for ST:STUDY_SUMMARY diagnosis and monitoring of treatment. We report results from two separate ST:STUDY_SUMMARY studies using gas chromatography time-of-flight mass spectrometry (GC-TOF MS) to ST:STUDY_SUMMARY profile metabolites in human blood samples that significantly differ from ST:STUDY_SUMMARY non-small cell lung cancer (NSCLC) adenocarcinoma and other lung cancer cases. ST:STUDY_SUMMARY Metabolomic analysis of blood samples from the two studies yielded a total of ST:STUDY_SUMMARY 437 metabolites, of which 148 were identified as known compounds and 289 ST:STUDY_SUMMARY identified as unknown compounds. Differential analysis identified 15 known ST:STUDY_SUMMARY metabolites in one study and 18 in a second study that were statistically ST:STUDY_SUMMARY different (p-values <0.05). Levels of maltose, palmitic acid, glycerol, ST:STUDY_SUMMARY ethanolamine, glutamic acid, and lactic acid were increased in cancer samples ST:STUDY_SUMMARY while amino acids tryptophan, lysine and histidine decreased. Many of the ST:STUDY_SUMMARY metabolites were found to be significantly different in both studies, suggesting ST:STUDY_SUMMARY that metabolomics appears to be robust enough to find systemic changes from lung ST:STUDY_SUMMARY cancer, thus showing the potential of this type of analysis for lung cancer ST:STUDY_SUMMARY detection. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:TOTAL_SUBJECTS 82 ST:NUM_MALES 20 ST:NUM_FEMALES 62 ST:STUDY_COMMENTS SS = Sigma sample and is used as a quality control ST:PUBLICATIONS doi: 10.3390/metabo5020192 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 50-92 SU:GENDER M/F SU:HUMAN_SMOKING_STATUS Current vs. former #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS P_1 140515bjlsa03_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_2 140515bjlsa05_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS P_3 140515bjlsa07_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS P_4 140515bjlsa09_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=50 SUBJECT_SAMPLE_FACTORS P_5 140515bjlsa11_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS P_6 140515bjlsa14_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_7 140515bjlsa16_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=92 SUBJECT_SAMPLE_FACTORS P_8 140515bjlsa18_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS P_9 140515bjlsa20_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS P_10 140515bjlsa22_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS P_11 140515bjlsa25_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS P_12 140515bjlsa27_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_13 140515bjlsa29_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS P_14 140515bjlsa31_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=61 SUBJECT_SAMPLE_FACTORS P_15 140515bjlsa33_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_16 140515bjlsa36_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS P_17 140515bjlsa38_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_18 140515bjlsa40_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=87 SUBJECT_SAMPLE_FACTORS P_19 140515bjlsa42_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=59 SUBJECT_SAMPLE_FACTORS P_20 140515bjlsa44_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS P_21 140515bjlsa47_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS P_22 140515bjlsa49_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_23 140516bjlsa01_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS P_24 140516bjlsa03_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS P_25 140516bjlsa05_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS P_26 140516bjlsa08_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=60 SUBJECT_SAMPLE_FACTORS P_27 140516bjlsa10_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS P_28 140516bjlsa12_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS P_29 140516bjlsa14_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS P_30 140516bjlsa16_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS P_31 140516bjlsa19_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_32 140516bjlsa21_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=74 SUBJECT_SAMPLE_FACTORS P_33 140516bjlsa23_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS P_34 140516bjlsa25_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Current Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS P_35 140516bjlsa27_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=51 SUBJECT_SAMPLE_FACTORS P_36 140516bjlsa30_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS P_37 140516bjlsa32_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS P_38 140516bjlsa34_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=79 SUBJECT_SAMPLE_FACTORS P_39 140516bjlsa36_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_40 140516bjlsa38_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_41 140516bjlsa41_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS P_42 140516bjlsa43_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_43 140516bjlsa45_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS P_44 140516bjlsa49_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Current Age at Blood Draw=61 SUBJECT_SAMPLE_FACTORS P_45 140517bjlsa01_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_46 140517bjlsa03_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_47 140517bjlsa05_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS P_48 140517bjlsa07_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS P_49 140517bjlsa10_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=70 SUBJECT_SAMPLE_FACTORS P_50 140517bjlsa12_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS P_51 140517bjlsa14_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS P_52 140517bjlsa16_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS P_53 140517bjlsa18_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS P_54 140517bjlsa21_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=82 SUBJECT_SAMPLE_FACTORS P_55 140517bjlsa23_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Current Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS P_56 140517bjlsa25_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS P_57 140517bjlsa27_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_58 140517bjlsa29_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS P_59 140517bjlsa32_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS P_60 140517bjlsa34_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS P_61 140517bjlsa36_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS P_62 140517bjlsa38_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=82 SUBJECT_SAMPLE_FACTORS P_63 140517bjlsa40_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS P_64 140517bjlsa43_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS P_65 140517bjlsa45_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS P_66 140517bjlsa47_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS P_67 140517bjlsa49_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=60 SUBJECT_SAMPLE_FACTORS P_68 140518bjlsa01_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS P_69 140518bjlsa04_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=55 SUBJECT_SAMPLE_FACTORS P_70 140518bjlsa06_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS P_71 140518bjlsa08_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS P_72 140518bjlsa10_1 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS P_73 140518bjlsa12_1 Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS P_74 140518bjlsa15_2 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS P_75 140518bjlsa17_2 Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS P_76 140518bjlsa19_2 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS P_77 140518bjlsa21_2 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS P_78 140518bjlsa23_2 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=87 SUBJECT_SAMPLE_FACTORS P_79 140518bjlsa26_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=72 SUBJECT_SAMPLE_FACTORS P_80 140518bjlsa28_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS P_81 140518bjlsa30_1 Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS P_82 140518bjlsa32_1 Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=85 SUBJECT_SAMPLE_FACTORS S_1 140515bjlsa02_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_2 140515bjlsa04_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS S_3 140515bjlsa06_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS S_4 140515bjlsa08_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=50 SUBJECT_SAMPLE_FACTORS S_5 140515bjlsa10_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS S_6 140515bjlsa13_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_7 140515bjlsa15_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=92 SUBJECT_SAMPLE_FACTORS S_8 140515bjlsa17_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS S_9 140515bjlsa19_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS S_10 140515bjlsa21_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS S_11 140515bjlsa24_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS S_12 140515bjlsa26_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_13 140515bjlsa28_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS S_14 140515bjlsa30_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=61 SUBJECT_SAMPLE_FACTORS S_15 140515bjlsa32_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_16 140515bjlsa35_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS S_17 140515bjlsa37_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_18 140515bjlsa39_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=87 SUBJECT_SAMPLE_FACTORS S_19 140515bjlsa41_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=59 SUBJECT_SAMPLE_FACTORS S_20 140515bjlsa43_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS S_21 140515bjlsa46_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS S_22 140515bjlsa48_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_23 140515bjlsa50_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS S_24 140516bjlsa02_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS S_25 140516bjlsa04_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS S_26 140516bjlsa07_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=60 SUBJECT_SAMPLE_FACTORS S_27 140516bjlsa09_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS S_28 140516bjlsa11_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS S_29 140516bjlsa13_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS S_30 140516bjlsa15_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS S_31 140516bjlsa18_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_32 140516bjlsa20_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=74 SUBJECT_SAMPLE_FACTORS S_33 140516bjlsa22_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS S_34 140516bjlsa24_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Current Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS S_35 140516bjlsa26_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=51 SUBJECT_SAMPLE_FACTORS S_36 140516bjlsa29_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS S_37 140516bjlsa31_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS S_38 140516bjlsa33_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=79 SUBJECT_SAMPLE_FACTORS S_39 140516bjlsa35_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_40 140516bjlsa37_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_41 140516bjlsa40_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=58 SUBJECT_SAMPLE_FACTORS S_42 140516bjlsa42_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_43 140516bjlsa44_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS S_44 140516bjlsa48_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Current Age at Blood Draw=61 SUBJECT_SAMPLE_FACTORS S_45 140516bjlsa50_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_46 140517bjlsa02_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_47 140517bjlsa04_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS S_48 140517bjlsa06_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=67 SUBJECT_SAMPLE_FACTORS S_49 140517bjlsa09_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=70 SUBJECT_SAMPLE_FACTORS S_50 140517bjlsa11_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=57 SUBJECT_SAMPLE_FACTORS S_51 140517bjlsa13_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS S_52 140517bjlsa15_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS S_53 140517bjlsa17_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS S_54 140517bjlsa20_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=82 SUBJECT_SAMPLE_FACTORS S_55 140517bjlsa22_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Current Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS S_56 140517bjlsa24_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=62 SUBJECT_SAMPLE_FACTORS S_57 140517bjlsa26_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_58 140517bjlsa28_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS S_59 140517bjlsa31_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS S_60 140517bjlsa33_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS S_61 140517bjlsa35_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=73 SUBJECT_SAMPLE_FACTORS S_62 140517bjlsa37_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=82 SUBJECT_SAMPLE_FACTORS S_63 140517bjlsa39_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS S_64 140517bjlsa42_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=63 SUBJECT_SAMPLE_FACTORS S_65 140517bjlsa44_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=76 SUBJECT_SAMPLE_FACTORS S_66 140517bjlsa46_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Age at Blood Draw=65 SUBJECT_SAMPLE_FACTORS S_67 140517bjlsa48_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=60 SUBJECT_SAMPLE_FACTORS S_68 140517bjlsa50_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=80 SUBJECT_SAMPLE_FACTORS S_69 140518bjlsa03_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=55 SUBJECT_SAMPLE_FACTORS S_70 140518bjlsa05_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS S_71 140518bjlsa07_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS S_72 140518bjlsa09_1 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS S_73 140518bjlsa11_1 Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS S_74 140518bjlsa14_2 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=68 SUBJECT_SAMPLE_FACTORS S_75 140518bjlsa16_2 Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Age at Blood Draw=75 SUBJECT_SAMPLE_FACTORS S_76 140518bjlsa18_2 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Age at Blood Draw=66 SUBJECT_SAMPLE_FACTORS S_77 140518bjlsa20_2 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=64 SUBJECT_SAMPLE_FACTORS S_78 140518bjlsa22_2 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=87 SUBJECT_SAMPLE_FACTORS S_79 140518bjlsa25_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=72 SUBJECT_SAMPLE_FACTORS S_80 140518bjlsa27_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=69 SUBJECT_SAMPLE_FACTORS S_81 140518bjlsa29_1 Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Age at Blood Draw=71 SUBJECT_SAMPLE_FACTORS S_82 140518bjlsa31_1 Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Age at Blood Draw=85 SUBJECT_SAMPLE_FACTORS SS1 140515bjlsa01_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS10 140516bjlsa46_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS11 140516bjlsa47_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS12 140517bjlsa08_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS13 140517bjlsa19_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS14 140517bjlsa30_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS15 140517bjlsa41_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS16 140518bjlsa02_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS17 140518bjlsa13_2 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS18 140518bjlsa24_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS19 140518bjlsa33_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS2 140515bjlsa12_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS3 140515bjlsa23_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS4 140515bjlsa34_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS5 140515bjlsa45_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS6 140516bjlsa06_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS7 140516bjlsa17_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS8 140516bjlsa28_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- SUBJECT_SAMPLE_FACTORS SS9 140516bjlsa39_1 Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Age at Blood Draw=- #COLLECTION CO:COLLECTION_SUMMARY Pre-existing patient blood samples were acquired from the biorepositories of two CO:COLLECTION_SUMMARY institutions (FHCRC and UCDMC), all collected and stored at -80 °C before use CO:COLLECTION_SUMMARY in these metabolomics studies. All patient samples for Study 1 (cases) were CO:COLLECTION_SUMMARY collected during a clinic visit prior to surgery for resectable early stage lung CO:COLLECTION_SUMMARY cancer and the controls were collected from clinic subjects without lung cancer. CO:COLLECTION_SUMMARY For Study 2, samples were acquired from University of California at Davis CO:COLLECTION_SUMMARY Medical Center (UCDMC) and included a variety of lung cancers. For Study 1, 20 CO:COLLECTION_SUMMARY control subjects were compared to 18 cases. Data from two samples were not CO:COLLECTION_SUMMARY included in the analysis due to low analytical results for these samples. CO:COLLECTION_PROTOCOL_FILENAME Metabolomic_Changes_in_Blood_Samples_of_Lung_Cancer_Patients.pdf CO:SAMPLE_TYPE Blood CO:BLOOD_SERUM_OR_PLASMA Both #TREATMENT TR:TREATMENT_SUMMARY Blood samples (plasma) in Study 1 (FHCRC study) were taken from newly diagnosed TR:TREATMENT_SUMMARY lung cancer patients with NSCLC adenocarcinoma (mostly late stage) and were TR:TREATMENT_SUMMARY frequency matched with for age, gender and for general smoking history (current TR:TREATMENT_SUMMARY and former smokers). Controls for this study were blood samples collected from TR:TREATMENT_SUMMARY individuals who were cancer free and with no history of cancer and who were TR:TREATMENT_SUMMARY current or former smokers. The second set of blood samples (Study 2) came from TR:TREATMENT_SUMMARY patients diagnosed with lung cancers (different types) (11 cases) that were TR:TREATMENT_SUMMARY frequency matched (age and gender) with samples from individuals without cancer TR:TREATMENT_SUMMARY and with no history of cancer (11 controls). These samples were obtained from TR:TREATMENT_SUMMARY the UC Davis Cancer Center Biorepository (CCB) and the UC Davis Clinical TR:TREATMENT_SUMMARY laboratory at the UC Davis Medical Center (UCDMC). Smoking history and treatment TR:TREATMENT_SUMMARY status were known for most of the cases in Study 2, but not known for some of TR:TREATMENT_SUMMARY the control group. Fasting status of patients and controls were unknown. All TR:TREATMENT_SUMMARY blood samples (plasma and serum) were prepared using standard clinical SOPs TR:TREATMENT_SUMMARY specified at each institution and stored at -80 °C until use. TR:TREATMENT_PROTOCOL_FILENAME Metabolomic_Changes_in_Blood_Samples_of_Lung_Cancer_Patients.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30µl of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450µL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450µL aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 µL 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_blood-GCTOF-11082012.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Varian 210-MS GC Ion Trap MS:INSTRUMENT_TYPE GC Ion Trap MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 140515bjlsa03_1 140515bjlsa22_1 140515bjlsa25_1 140515bjlsa27_1 140515bjlsa29_1 140515bjlsa31_1 140515bjlsa33_1 140515bjlsa36_1 140515bjlsa38_1 140515bjlsa40_1 140515bjlsa42_1 140515bjlsa05_1 140515bjlsa44_1 140515bjlsa47_1 140515bjlsa49_1 140516bjlsa01_1 140516bjlsa03_1 140516bjlsa05_1 140516bjlsa08_1 140516bjlsa10_1 140516bjlsa12_1 140516bjlsa14_1 140515bjlsa07_1 140516bjlsa16_1 140516bjlsa19_1 140516bjlsa21_1 140516bjlsa23_1 140516bjlsa25_1 140516bjlsa27_1 140516bjlsa30_1 140516bjlsa32_1 140516bjlsa34_1 140516bjlsa36_1 140515bjlsa09_1 140516bjlsa38_1 140516bjlsa41_1 140516bjlsa43_1 140516bjlsa45_1 140516bjlsa49_1 140517bjlsa01_1 140517bjlsa03_1 140517bjlsa05_1 140517bjlsa07_1 140517bjlsa10_1 140515bjlsa11_1 140517bjlsa12_1 140517bjlsa14_1 140517bjlsa16_1 140517bjlsa18_1 140517bjlsa21_1 140517bjlsa23_1 140517bjlsa25_1 140517bjlsa27_1 140517bjlsa29_1 140517bjlsa32_1 140515bjlsa14_1 140517bjlsa34_1 140517bjlsa36_1 140517bjlsa38_1 140517bjlsa40_1 140517bjlsa43_1 140517bjlsa45_1 140517bjlsa47_1 140517bjlsa49_1 140518bjlsa01_1 140518bjlsa04_1 140515bjlsa16_1 140518bjlsa06_1 140518bjlsa08_1 140518bjlsa10_1 140518bjlsa12_1 140518bjlsa15_2 140518bjlsa17_2 140518bjlsa19_2 140518bjlsa21_2 140518bjlsa23_2 140518bjlsa26_1 140515bjlsa18_1 140518bjlsa28_1 140518bjlsa30_1 140518bjlsa32_1 140515bjlsa20_1 140515bjlsa02_1 140515bjlsa21_1 140515bjlsa24_1 140515bjlsa26_1 140515bjlsa28_1 140515bjlsa30_1 140515bjlsa32_1 140515bjlsa35_1 140515bjlsa37_1 140515bjlsa39_1 140515bjlsa41_1 140515bjlsa04_1 140515bjlsa43_1 140515bjlsa46_1 140515bjlsa48_1 140515bjlsa50_1 140516bjlsa02_1 140516bjlsa04_1 140516bjlsa07_1 140516bjlsa09_1 140516bjlsa11_1 140516bjlsa13_1 140515bjlsa06_1 140516bjlsa15_1 140516bjlsa18_1 140516bjlsa20_1 140516bjlsa22_1 140516bjlsa24_1 140516bjlsa26_1 140516bjlsa29_1 140516bjlsa31_1 140516bjlsa33_1 140516bjlsa35_1 140515bjlsa08_1 140516bjlsa37_1 140516bjlsa40_1 140516bjlsa42_1 140516bjlsa44_1 140516bjlsa48_1 140516bjlsa50_1 140517bjlsa02_1 140517bjlsa04_1 140517bjlsa06_1 140517bjlsa09_1 140515bjlsa10_1 140517bjlsa11_1 140517bjlsa13_1 140517bjlsa15_1 140517bjlsa17_1 140517bjlsa20_1 140517bjlsa22_1 140517bjlsa24_1 140517bjlsa26_1 140517bjlsa28_1 140517bjlsa31_1 140515bjlsa13_1 140517bjlsa33_1 140517bjlsa35_1 140517bjlsa37_1 140517bjlsa39_1 140517bjlsa42_1 140517bjlsa44_1 140517bjlsa46_1 140517bjlsa48_1 140517bjlsa50_1 140518bjlsa03_1 140515bjlsa15_1 140518bjlsa05_1 140518bjlsa07_1 140518bjlsa09_1 140518bjlsa11_1 140518bjlsa14_2 140518bjlsa16_2 140518bjlsa18_2 140518bjlsa20_2 140518bjlsa22_2 140518bjlsa25_1 140515bjlsa17_1 140518bjlsa27_1 140518bjlsa29_1 140518bjlsa31_1 140515bjlsa19_1 140515bjlsa01_1 140516bjlsa46_1 140516bjlsa47_1 140517bjlsa08_1 140517bjlsa19_1 140517bjlsa30_1 140517bjlsa41_1 140518bjlsa02_1 140518bjlsa13_2 140518bjlsa24_1 140518bjlsa33_1 140515bjlsa12_1 140515bjlsa23_1 140515bjlsa34_1 140515bjlsa45_1 140516bjlsa06_1 140516bjlsa17_1 140516bjlsa28_1 140516bjlsa39_1 Factors Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Plasma | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Plasma | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:control | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Current Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:M | Smoking Status:Former Organ:Serum | Disease State:cancer | Gender:F | Smoking Status:Former Organ:Serum | Disease State:control | Gender:M | Smoking Status:Current Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- Organ:Serum or Plasma | Disease State:- | Gender:- | Smoking Status:- xylose 682 654 789 744 723 808 945 578 788 1812 1197 994 652 1094 703 611 746 1380 733 654 1149 1191 653 1272 2022 1194 802 967 727 737 1103 1477 820 2036 789 1801 962 1589 929 786 696 534 578 686 610 1344 856 1143 633 1003 941 788 193 788 1279 644 1135 627 1121 516 776 1045 2585 702 1648 771 1302 1026 943 909 2729 991 1016 2775 1340 2375 1658 661 1143 1525 1803 666 515 516 720 798 740 421 657 448 686 1483 858 1279 491 953 582 637 806 811 641 521 687 684 577 1315 1226 831 485 514 530 414 529 1221 562 1931 398 1305 1063 1032 910 805 361 538 682 411 804 1169 748 895 534 651 724 567 698 521 749 500 776 502 862 412 473 526 1823 994 1533 575 1033 628 678 599 2260 658 511 2430 744 1573 1020 648 824 283 1255 671 1019 1402 920 855 945 1089 995 1023 1230 1294 1069 849 901 960 910 1590 1523 1082 1757 xylitol 212 193 180 197 1640 256 498 143 208 241 209 177 275 162 348 103 223 154 302 213 439 260 208 872 189 154 324 1493 615 180 160 174 273 168 178 486 2133 170 324 260 187 224 176 162 253 224 252 147 216 359 1472 184 221 366 453 351 161 1252 163 212 170 1450 225 192 591 177 567 164 193 365 185 174 206 183 261 322 151 579 305 158 214 140 240 159 189 287 1976 266 347 336 155 246 236 223 364 228 158 106 157 194 389 165 187 293 192 844 188 188 387 1425 527 206 207 210 313 110 221 163 258 140 294 244 169 149 181 76 253 173 180 175 224 211 1446 139 175 309 457 353 178 1333 204 259 155 1256 144 80 188 149 502 128 224 157 203 149 188 219 131 310 168 515 231 128 230 209 217 207 400 164 315 128 154 200 212 283 166 152 167 391 176 272 265 215 487 valine 124888 105801 107664 99037 97817 105722 98032 125992 127713 116526 133456 80194 136439 99444 137495 106179 97349 157332 85774 127809 57512 108752 64642 59303 159671 161355 83353 124783 138467 131628 131882 109354 69310 133120 127857 116748 107420 128089 103083 81720 142097 106797 135930 99813 92045 145926 114920 129270 92588 127248 116213 106076 113893 137540 78152 132732 125257 102321 81844 145548 83958 96830 122408 84903 75163 102173 70581 122345 105842 116283 100940 127199 151622 91345 141007 77151 160151 106450 99287 133656 81188 94790 114480 118322 105892 102696 108618 98076 92216 133197 137786 119306 138769 81790 132122 94812 132041 109299 96219 153849 91992 160476 61980 114792 64701 68800 159853 170503 79971 121852 140584 132917 126095 111984 75070 133340 130163 123602 117924 139694 110735 91571 145304 111842 138630 99526 95509 155322 108092 124752 105070 134469 116225 120090 123046 147100 82547 148233 147241 110206 85643 150109 93566 112921 134869 91421 78799 112880 90657 115785 112228 137260 111098 134980 140951 84929 137565 86476 159509 99485 99828 138619 86159 111303 114906 109270 91169 89477 110360 103157 102659 94671 110178 133828 122448 110430 110678 118480 109770 93348 114408 111110 115143 uridine 53 54 67 60 80 104 118 83 181 73 45 91 55 104 13 59 102 63 56 48 42 82 119 93 58 69 117 125 81 72 77 117 54 121 125 102 78 36 118 83 46 42 40 69 119 168 57 76 122 61 62 75 125 110 76 77 70 135 128 89 98 108 79 94 147 71 88 93 119 47 146 97 82 109 48 148 38 63 108 54 66 94 139 75 82 93 71 10 98 40 169 99 54 72 77 129 64 51 84 68 79 64 49 57 129 98 62 67 47 85 74 33 91 35 51 48 89 100 81 47 71 85 53 60 73 54 123 100 54 66 109 50 102 71 94 26 69 63 65 38 86 76 88 68 61 65 63 72 101 61 67 80 42 86 39 34 38 88 44 58 89 135 96 92 70 88 77 55 103 78 68 84 99 99 87 97 44 95 96 156 130 80 48 uric acid 20772 14064 28917 15905 25199 23491 13053 17040 21142 15403 18798 18047 11453 11352 12844 9154 14024 10057 9897 9109 12294 20453 35849 27458 23154 9290 5952 25132 10886 10563 15664 4296 5428 7671 21610 14648 19038 27675 8386 22714 14572 16082 9115 10913 15822 16599 17880 18163 14474 29018 24533 10487 11681 10726 19736 13640 22569 20567 23717 18131 5368 17479 32421 20159 29646 26928 22514 35480 15411 19115 23532 14155 11850 9635 34518 20535 9334 17021 26817 28433 10885 20626 17894 15820 30318 16782 26679 22592 12477 16137 21505 14654 18825 18711 11712 11378 12530 9245 15214 11606 12966 11368 12062 20715 33554 25156 20281 11538 7085 24769 12447 11416 14702 5279 8179 8139 21962 15073 18881 30874 10188 22530 15502 18148 12952 11103 16617 20389 18757 18903 15045 26134 23317 11275 14289 11790 21733 13694 23441 21118 23431 18886 8577 17275 24358 16537 28683 23496 20550 27607 14937 12479 21856 10947 12331 10620 30697 22002 10696 15827 27279 26599 14117 22651 16884 18200 18651 14045 19510 20652 16932 15881 18133 16845 16528 22531 22404 21376 16101 14650 19586 16693 24034 urea 36551 210727 131356 181807 243688 102494 150651 197121 80479 296035 299623 231658 211377 243417 253739 168565 183633 255067 174733 245131 212734 159573 178667 216946 255081 153583 165822 178841 232346 268418 237534 168046 264489 136964 216163 165903 389876 443919 180080 193798 331714 247981 196581 274038 138861 242522 226793 168852 334682 365044 201947 225012 378456 183093 327943 214086 374495 193982 172414 32843 111142 323303 190031 236767 313723 263993 275298 24690 218318 208019 378203 243273 169328 310644 237759 220235 276441 102759 156282 374524 379371 187249 158282 177004 133299 113044 103610 142062 172324 153696 17353 258762 294697 150437 222311 175116 307794 160406 191671 226295 187166 13536 140791 112518 183084 309393 333019 129069 198740 144584 151956 206035 232703 158061 218417 189869 239688 11523 320406 286277 96226 195233 271754 171379 146424 284455 155596 262914 262448 213115 225233 310051 198756 155024 303322 127498 295930 184325 357347 158150 270843 80350 178707 276190 152978 212290 260816 181571 203069 140174 171156 156478 309795 207617 151340 316846 286534 164855 246663 216013 176110 423829 308410 112504 234602 301379 306497 171463 238260 271818 264272 273419 304883 194549 279240 289031 295297 276675 245653 443077 246086 285456 221186 UDP-glucuronic acid 113 67 42 224 808 43 191 204 71 48 62 201 249 120 108 139 71 73 147 95 301 51 632 300 222 80 272 1706 173 104 71 70 76 115 99 89 719 82 157 79 81 37 84 65 211 49 114 85 84 110 1620 67 85 106 158 151 149 733 84 60 125 2176 57 69 170 58 175 95 57 139 183 82 163 549 104 130 328 171 400 108 73 80 75 78 62 222 885 37 222 143 58 61 65 120 178 89 135 140 71 43 216 133 316 75 638 308 200 48 287 1529 186 128 30 109 47 53 67 130 762 81 203 90 88 87 44 120 211 35 92 54 96 104 1625 60 100 132 166 100 131 737 94 67 100 1903 69 62 187 38 174 53 42 137 131 60 98 468 77 89 383 195 386 70 85 67 208 222 181 153 207 210 255 188 226 262 215 236 182 231 164 205 302 211 195 tyrosine 34164 28490 30671 25664 26965 41775 64012 40091 34897 31608 28146 35927 47057 43736 29428 29475 27573 52403 28530 44509 24151 38511 24751 45811 30096 44105 24279 35775 42410 45476 32271 33850 30746 46942 33381 37055 30483 26748 37179 28608 46254 34867 45045 26279 30670 30191 36411 40669 50221 26506 35167 34745 21558 56418 35764 32118 31054 32206 31529 25454 24550 18921 28443 18431 32781 27662 16593 42348 21503 45920 27400 25479 49259 15361 35543 32010 47865 40443 44603 19488 31693 41767 30492 28544 31538 25669 30126 37357 63770 37214 35990 31781 27926 35634 42798 38176 27802 30418 27873 54924 32003 53011 26490 36906 23316 46477 30132 51465 25872 34666 52050 47317 34268 35419 34699 44615 35232 40614 34783 31312 37597 29212 45490 34243 47804 24064 28707 32535 35970 41173 53789 28014 35073 35655 24783 55557 37287 29529 31712 33901 31891 29291 32027 23742 32068 14909 38015 32524 21450 45598 24984 48943 26865 36827 58566 19346 41023 37466 52276 34710 47656 23040 38079 40927 33192 33559 37960 30512 31954 31889 31827 29341 26342 33012 31016 32019 31108 32090 34083 27436 37612 34138 34427 tryptophan 31308 27312 23945 27310 13663 26403 24651 27472 31079 21619 22251 29672 26038 32049 30954 26834 16501 27450 33528 26385 5518 29246 33225 21655 24023 28620 11358 24752 23779 25629 24264 20815 13724 17532 27492 22954 11308 21344 17898 18712 22680 29618 28804 19556 29503 29311 30518 32881 33772 23731 26621 22232 24990 36613 30277 33845 23942 37096 29168 24112 21039 14930 17881 18398 25641 19262 14106 19951 21451 27539 23423 9705 27006 9793 15413 21206 26378 21860 23924 12947 14108 36901 28832 29054 28738 28443 18375 27244 27249 29296 33676 23769 24437 30208 22937 29675 30079 28610 16637 34239 39395 36033 7469 38801 31173 24028 29820 38209 14936 28991 37860 32526 35576 28482 20209 17883 35929 30451 24522 31854 20080 23886 25241 33067 33222 22634 29191 37048 34521 39288 42174 28112 30475 27188 32203 40620 39591 32092 26320 43715 30575 27849 27876 29273 23651 22153 36079 27904 19684 28555 31536 36455 27076 27938 41566 17590 28466 30263 39169 20307 34796 17930 21643 39068 25068 21382 29543 23573 24904 24066 25457 21654 5621 21960 20484 20779 19309 20468 27100 18067 23420 23611 18905 trans-4-hydroxyproline 3252 2643 3285 3644 3384 7437 4373 2616 3446 3328 12579 3359 3059 3221 2554 2690 3036 2248 2272 2558 2488 2690 3584 3796 4357 2785 2574 2129 2398 2425 1642 2532 1979 2275 2117 2217 2753 2801 2926 2780 6934 3099 2713 1497 2862 1588 3199 2387 1819 3343 2129 2464 3891 3283 1472 3089 6541 6606 6840 7954 7444 8704 6526 5317 8907 8655 2864 11369 10056 7617 5918 4300 7801 7336 6406 7697 7220 3597 9144 7725 7348 2799 3591 3154 3788 3083 3673 8570 4812 4431 4066 3725 14548 3452 3266 2670 3059 3234 3161 2492 2996 3588 2907 3601 2960 3970 5552 3425 4423 2708 3029 3157 2137 4257 1616 2750 2855 3127 4319 4034 3428 3125 8337 3575 3050 1686 2796 2258 3654 3130 2118 3637 2753 2578 4778 3984 3139 3862 5755 6536 6752 7709 7801 7182 6870 5226 9884 7518 2781 10091 9828 7291 6648 4163 6628 7140 5746 7162 6471 6116 8577 6758 6417 3568 2710 2745 2521 2443 2810 2636 7554 7259 7226 6972 7003 3215 3738 3707 2755 2683 3054 2000 3695 tocopherol gamma- 784 183 703 960 876 1019 481 358 730 276 865 226 304 80 358 214 447 303 590 238 476 394 551 705 508 171 281 523 415 228 995 433 967 165 598 323 418 173 681 483 658 283 291 869 667 296 284 333 366 411 570 350 305 311 482 341 228 482 419 331 259 388 1009 1376 194 1323 243 594 247 301 146 258 259 798 139 218 352 1115 519 174 180 620 689 194 729 927 924 973 510 383 657 266 877 306 178 151 317 222 420 251 889 246 466 392 535 575 401 218 240 469 387 211 966 391 926 140 523 336 339 141 641 456 531 226 223 691 551 203 201 290 265 346 476 357 356 309 433 338 261 453 372 112 196 309 914 1138 214 954 143 604 265 320 114 241 275 749 130 196 284 973 412 114 368 723 211 473 301 317 388 384 354 391 724 233 341 203 181 224 483 534 486 402 271 tocopherol alpha- 2706 3613 2518 3705 2551 2186 3339 2909 2516 2011 1839 4528 4123 3210 5639 3313 2042 2429 2799 4074 1293 2230 3585 5025 1980 5317 2075 1691 2117 3606 2479 2021 2182 3287 1874 3405 2100 2181 1882 2234 2440 7874 4512 2921 4433 3769 7854 2133 4402 2151 1870 2456 1099 2455 3054 5574 2553 2448 5904 1808 5078 2920 2438 3874 4252 3036 4662 3575 2416 2537 1518 2995 1788 2215 2230 2632 1096 2421 1658 2756 1793 2409 2363 3379 2497 3705 2818 2254 3548 3263 2206 1951 1867 4752 3782 3383 4873 3194 2128 2028 2347 3424 1288 1903 3231 3767 1483 4136 1604 1373 1886 3432 2324 1778 1911 3384 1796 3259 1441 1892 1850 2320 1898 8006 3229 2493 3722 3515 7560 1888 4182 1862 1604 2251 1022 2148 3024 5203 2008 2020 5347 1320 4710 2578 1953 3140 3970 2177 3685 3667 2264 1867 1119 2092 1210 1335 1300 2160 873 2242 1131 2376 1776 2538 1092 3348 2381 2537 2998 3018 2583 3261 2111 1672 2394 1052 1137 1146 3460 3516 3850 3288 2067 threonine 20586 14585 13668 15270 4865 13131 14416 24641 21879 14332 21438 13113 13359 23268 16705 11903 12727 13505 8717 17238 11326 20102 11390 10260 16981 14380 19688 20426 15285 18460 13093 19820 9379 19151 20094 16812 13493 17458 12687 14339 14078 15459 16885 10789 10976 14869 15913 17559 11785 17847 20058 11684 19169 16629 11225 17588 16452 12364 10016 15687 11923 19530 17600 8398 14241 22100 8915 21540 13218 17308 11986 9901 17418 9512 16807 12096 17696 19752 16596 10276 11908 15260 18676 15334 14963 15524 10374 12846 14267 23579 22038 13907 21712 13378 12803 22025 16704 12550 12901 12787 8289 18213 11337 19227 11519 10334 15442 14156 19264 18982 15967 17740 13579 19846 9657 19082 19890 17906 12583 18018 12737 15053 13650 14729 17089 9745 10888 16248 16146 16959 12167 17365 19590 11874 20666 15296 12177 17493 14471 12408 10717 15408 14550 17818 16499 8543 17493 21736 11562 20315 13515 16744 12746 11190 15303 8151 15403 11800 16765 18384 16500 10515 12426 16670 14309 16363 17327 12256 13817 15221 15971 15847 15610 15724 15159 14486 14999 15062 14536 15776 17374 15412 18022 threonic acid 2940 2530 319 2149 384 735 1851 1610 3768 2282 445 3311 3611 2514 2306 1952 783 778 1779 2998 101 2115 2032 1573 283 1139 203 750 525 3155 315 1112 1036 2469 1229 1757 722 976 566 415 588 1694 2821 224 871 1450 1867 832 1299 214 962 703 496 1227 947 2205 1403 1776 1503 462 1335 2220 546 288 2789 536 2235 1229 2518 2077 670 996 2038 514 724 2539 1326 1455 1754 2284 1342 1179 4261 3038 440 3990 638 836 2097 2110 5268 3010 540 3857 4284 7534 2340 2803 1880 849 2576 1671 188 1886 2174 1492 495 1398 235 813 928 2481 394 1851 2333 4506 1374 1308 994 1718 651 978 1606 1532 2278 421 1833 2308 2836 1843 3143 526 1904 1761 760 1401 1406 2401 1727 1833 1944 645 2250 2768 379 342 4461 1063 2304 1529 4416 3313 786 1654 1448 450 1492 1753 1244 1834 2419 3669 2183 2093 1819 1033 1390 942 895 1036 1606 1539 1628 1573 1593 1794 1783 1866 779 894 1006 1231 2073 threitol 243 126 176 125 258 165 208 166 252 495 375 424 32 188 281 225 207 336 196 200 319 256 214 396 407 188 250 298 155 193 167 226 107 504 209 237 790 262 192 183 188 201 170 224 158 270 198 163 206 306 278 207 334 182 268 295 275 156 265 80 77 344 352 156 540 165 370 234 91 225 560 218 291 1324 356 400 324 348 318 576 806 186 218 130 174 165 288 167 216 139 232 494 411 516 145 170 259 219 265 337 256 218 331 234 225 378 408 175 272 276 155 211 164 198 230 515 215 253 823 275 219 251 195 229 222 191 152 264 224 167 239 249 263 189 363 222 328 309 314 128 264 104 167 329 334 141 562 136 559 190 106 204 617 125 257 1204 306 339 275 286 307 647 868 203 244 307 292 206 238 250 255 253 244 305 272 249 204 305 258 302 324 287 318 taurine 736 5341 3351 1516 829 900 1213 344 748 931 1973 1485 613 1754 808 4079 3198 2160 1557 502 2124 487 1030 1964 1737 4901 2007 2362 4301 385 617 1005 3219 2956 702 825 1503 679 1446 889 2215 859 760 914 2678 1322 1176 1223 2668 1351 1961 1712 2624 1318 963 980 722 731 2372 5254 4748 326 867 333 981 385 3605 1467 1271 925 529 1885 661 169 522 234 2508 2708 702 1549 4700 609 2865 7070 5715 6644 4243 4999 2161 2022 2774 2675 1939 3151 3976 6256 1045 9065 6287 4540 3481 4842 7173 2733 4496 4586 2854 8795 4643 6971 11120 3527 4447 4986 6106 6499 2390 5053 4544 4088 6454 4254 7876 2004 3172 3356 4608 6114 2247 4107 8690 3430 5793 5669 8925 4835 2763 1334 2194 3986 2997 6411 5289 3701 2293 1913 791 6944 8705 3227 3500 2681 2522 10327 3049 999 3067 1128 5479 6364 1614 3942 6137 5646 1706 584 1284 1749 1389 1271 1761 914 282 1562 1556 1882 1494 1459 1960 144 1346 830 776 tartaric acid 94 37 77 76 82 68 57 51 82 39 73 483 76 462 49 39 77 82 52 150 42 201 48 137 30 186 41 32 42 137 32 259 86 104 44 120 48 57 35 358 106 56 110 34 60 76 48 50 168 42 49 72 76 57 43 49 98 46 78 54 47 27 36 17 551 61 123 85 45 54 55 84 64 67 67 76 61 195 95 71 42 41 59 46 53 49 84 44 73 31 64 30 66 479 37 417 55 45 85 84 45 101 50 102 59 98 29 183 29 41 40 115 56 119 53 136 31 92 43 22 51 335 76 49 105 26 50 50 58 40 159 43 60 37 54 47 74 59 64 63 64 52 56 44 71 32 504 51 62 40 55 52 62 83 75 97 44 91 49 131 58 37 30 60 83 55 57 57 90 79 64 80 85 57 54 85 83 104 118 134 70 74 52 sucrose 59 40 133 73 177 40 385 51 88 61 124 191 33 107 33 64 83 82 466 86 532 214 258 354 91 124 224 76 71 183 80 125 311 101 151 14 575 52 273 283 63 360 73 23 137 57 313 48 51 124 119 58 149 36 379 44 86 86 52 54 287 143 459 89 50 21 111 62 41 60 241 60 96 290 116 214 91 87 519 170 261 106 59 41 151 54 179 348 311 36 78 34 113 118 55 127 37 37 109 122 239 96 498 67 283 242 36 56 177 88 121 93 48 75 321 101 63 100 463 42 253 465 49 233 136 73 121 77 275 108 62 100 96 36 115 40 239 63 40 135 59 64 39 58 332 53 58 19 61 77 44 47 201 19 62 201 102 199 62 71 145 144 232 44 108 157 184 232 170 135 420 438 491 198 154 145 108 121 135 184 183 147 167 stearic acid 140217 97668 88646 126171 87367 80540 89208 132652 100043 88004 84139 125990 102253 88605 98953 104294 161987 85957 172532 100772 87416 144121 114748 193185 94444 113937 105139 113927 89791 78222 105102 133543 121587 94725 113976 93085 74896 103362 66836 112078 87842 90216 86218 72411 119546 90769 84100 121625 108225 62268 105086 87997 70591 67297 98997 94295 90288 97406 165029 90447 215424 93647 78548 92686 120563 93708 111840 97208 98853 61718 54855 62713 64086 96340 98824 100931 39950 103806 73264 66172 51530 186165 153850 95875 79495 160222 87262 79681 127255 128889 101153 79945 75194 190637 86548 153258 104868 108745 173705 99859 160305 91572 59703 121377 163204 105447 65181 70752 106145 166949 69261 102345 86222 117631 103482 87061 74369 76786 62816 55560 71934 97961 75345 120830 107572 74946 130069 68002 84429 106960 94773 54620 102506 78160 75080 59343 87925 87656 51498 84574 91821 83237 94614 79396 51734 75939 87988 120005 100260 89948 90176 52726 49432 71945 50074 147585 36007 78613 37861 84501 43819 48565 53201 129724 83540 71260 113648 356272 126039 147185 99738 83124 95877 55725 64061 119504 147460 102395 63629 66767 67745 75772 78993 shikimic acid 555 80 240 429 72 242 257 282 387 218 576 193 482 287 377 281 326 414 518 310 441 186 248 852 219 392 311 495 132 399 440 217 337 217 277 924 291 105 453 794 234 156 263 418 64 188 573 223 105 997 288 507 317 477 885 199 298 78 304 93 211 69 87 80 61 45 51 52 52 62 830 304 596 346 228 136 124 167 375 347 173 287 553 1729 1512 1246 2234 1702 853 320 612 241 151 892 1652 1443 1138 1126 1681 1405 1651 1436 2442 1011 523 2200 1249 2460 1718 499 1549 1242 1490 1839 2827 1430 666 2536 1632 337 2758 3215 1180 1258 1258 591 1259 2297 1395 516 2234 616 456 505 543 1777 620 1325 903 637 2883 1406 837 1093 1631 814 1292 1810 1150 1678 2200 1812 462 543 1603 1698 1035 1014 2235 544 1028 1610 730 1642 155 667 477 454 740 840 135 355 161 663 198 186 155 159 797 1022 912 727 412 serine 9094 7706 12851 8867 7612 7242 10469 11899 9431 9177 10168 10488 6969 11422 11023 7655 9764 7392 8142 7491 10151 13040 9348 7010 9031 6452 6703 12440 8519 7616 9198 9696 7481 9623 10638 9102 6963 11264 5719 10083 7676 5592 7925 7757 5028 6098 5785 9579 7081 7749 10980 8782 5839 8024 7041 10321 4791 7392 7400 9549 6966 6123 5717 4047 9817 12588 6279 10005 8933 6189 6288 6491 8372 6370 8843 5847 10577 9894 11193 9147 8992 10231 9723 11099 17393 12795 9266 8730 10766 13804 11570 9783 10716 11970 8756 13172 12204 12299 13751 8217 9493 10160 14127 13736 10458 10152 9956 10486 8667 12489 11387 8902 9112 11155 11141 10545 10275 11049 10247 13623 9588 11989 11896 6455 8871 8255 7523 7786 5731 10108 11932 11305 11610 14867 10647 9433 7571 13256 6931 8870 8873 15944 12396 8040 7583 5806 11319 17317 17363 11616 13570 9937 8021 22085 9029 7799 12600 7509 11695 13043 11473 11398 9604 15623 8512 8338 5665 7034 8730 7605 7659 6757 7125 11218 10186 8202 8963 9849 7840 7152 8600 8805 9973 salicylic acid 145 113 234 99 677 4294 75 274 99 3151 157 1603 781 109 73 439 87 68 319 285 1013 577 144 98 108 146 103 230 8793 301 87 62 41 399 101 68 317 50 209 833 46462 761 275 6021 1279 64 709 76 6537 75 183 238 178 63 85 100 4953 112 4338 90 88 2445 6616 658 1535 136 92 47 85 65 1061 59 117 87 59 235 49 125 20051 91 102 145 213 120 267 128 758 4501 114 233 103 3086 99 1633 704 190 117 425 102 31 329 257 1088 480 143 109 65 110 80 174 8726 244 86 63 65 354 71 62 222 30 234 935 43702 699 258 5565 1291 61 778 75 6646 80 152 261 165 74 93 89 4997 133 4505 50 83 2143 6314 670 1801 115 89 97 71 45 1130 49 115 40 76 194 56 126 19306 83 66 132 1370 1607 1378 1103 1267 1396 1437 1366 1496 1502 1424 1287 1367 1398 1255 1503 1752 1483 1853 salicylaldehyde 279 155 298 206 267 301 249 202 408 249 266 290 221 266 189 105 249 160 252 176 224 328 229 245 204 160 226 178 192 312 436 382 408 204 461 304 275 198 384 536 253 248 248 138 191 160 155 188 169 345 504 340 319 402 338 179 160 156 205 132 155 281 173 131 253 226 266 230 199 245 144 193 287 211 234 227 551 159 572 439 537 126 230 190 255 236 296 173 292 275 445 240 176 297 328 279 161 124 135 69 273 108 126 187 362 269 167 118 63 147 117 505 284 439 393 182 257 342 168 110 403 344 279 146 123 94 276 160 100 147 87 370 471 350 306 325 232 243 200 133 233 119 141 153 142 112 172 141 245 103 112 103 106 92 164 131 194 240 449 254 604 407 618 328 1389 1366 1434 924 1414 1265 1210 1106 1288 2002 1478 1459 1508 1629 1151 1669 1545 1723 1795 ribose 136 124 149 163 140 116 225 106 205 122 163 224 105 140 143 107 181 97 160 136 116 202 169 276 120 147 132 119 104 86 119 159 127 193 142 202 151 121 187 161 51 131 113 121 116 126 147 144 143 122 73 127 84 146 129 178 154 118 157 86 110 63 148 188 183 124 104 178 176 137 151 234 138 1236 50 237 139 130 123 294 149 110 50 151 182 223 224 148 253 133 59 155 202 166 127 127 151 148 181 113 327 123 330 170 188 295 266 159 75 154 108 130 119 130 203 169 201 238 246 148 177 209 137 97 156 152 186 118 104 141 207 1744 132 251 174 145 140 194 163 184 277 168 135 85 202 251 283 236 222 273 240 241 213 417 124 1115 185 474 122 235 193 304 195 188 184 146 154 88 58 99 101 164 137 202 138 205 93 128 167 122 124 134 174 quinic acid 936 489 622 76 298 1036 119 233 915 98 1208 1211 2062 130 139 380 63 127 1645 272 27 1810 1968 623 2687 90 1370 1079 36 297 236 855 65 546 816 216 1615 431 77 102 353 538 274 446 470 2701 575 571 852 130 955 412 648 1386 909 160 640 139 944 509 219 59 763 1409 1165 911 48 378 420 1422 5523 283 1701 527 1525 337 66 91 493 70 71 1335 885 492 648 80 371 991 96 214 1020 78 1260 1205 1899 540 261 354 82 196 1708 313 28 1788 1796 612 2428 112 1297 982 46 322 211 930 60 613 946 299 1688 595 41 100 287 536 304 413 461 3178 583 542 864 95 1015 434 690 1452 1059 362 631 156 1085 501 204 83 573 1482 1346 825 80 301 404 1329 5682 266 1448 504 1286 278 48 54 464 73 86 1463 631 679 725 535 585 604 655 619 724 710 607 694 673 668 772 640 733 677 835 pyruvic acid 506 2320 5562 3556 1329 3683 2688 649 1873 1282 164 1840 726 4666 431 1757 2180 10789 16589 6246 7709 4102 1259 1939 4583 3971 12514 3534 13275 4458 10118 11537 13976 453 8821 11118 10715 6832 6206 5672 10877 4515 4337 12559 4167 5399 4487 5693 5556 2807 1097 5171 8789 4282 3469 289 2734 5931 271 14169 9582 4543 546 1037 125 173 11356 107 631 239 2576 15237 6867 394 4234 5454 7452 651 4771 3603 10245 310 99 187 107 237 95 117 798 20 181 59 79 95 217 88 55 82 156 3149 4120 1813 2085 1265 141 512 1147 595 3810 596 1368 273 2302 412 1776 14 2111 3744 1495 1204 1849 458 136 1147 687 6609 721 643 141 147 191 468 123 442 208 1478 518 89 146 333 704 258 444 320 913 441 331 207 236 72 108 70 601 1021 806 785 420 6615 1066 102 339 360 842 134 903 7872 5106 3886 7118 8635 5125 1862 5374 9421 7074 897 1307 759 5835 7173 339 2517 2883 pyrrole-2-carboxylic acid 110 75 118 156 144 177 212 183 149 321 206 68 207 200 143 338 107 416 148 231 343 460 79 245 353 252 473 341 271 295 451 1206 223 109 437 278 414 488 97 89 232 75 117 205 50 199 162 232 408 242 246 111 141 250 284 99 88 78 77 86 118 526 233 122 246 304 65 229 337 244 387 226 540 322 663 438 349 157 696 286 379 99 71 49 50 95 61 73 124 60 135 51 67 74 46 64 89 90 71 91 109 226 59 112 72 231 59 49 80 86 65 105 95 253 46 55 162 94 90 81 65 60 83 49 122 53 83 47 55 71 53 71 100 40 57 47 114 82 85 49 47 30 61 67 47 55 32 88 33 105 82 47 119 81 193 98 176 185 72 93 147 84 169 109 91 699 144 99 230 332 230 281 778 558 571 164 358 494 133 498 846 498 1541 pyrophosphate 1270 11324 7049 2850 3883 1921 3750 762 859 1283 2948 3711 1173 2874 2657 6063 1891 2769 9147 3115 4775 1521 1472 2133 4951 9821 7750 2622 11909 892 1538 3237 9970 3122 1176 2413 6074 1971 2406 3210 4070 1434 1499 1339 6129 1239 892 1668 4038 2912 2888 3892 5792 4456 1688 697 957 450 2270 6896 5405 998 895 361 1339 1449 7804 4267 4085 3166 1112 11476 4074 1326 5018 1418 5662 3445 2874 2918 8691 1332 699 1498 1522 1761 681 508 722 764 781 1132 2810 1388 3203 668 1272 732 2277 2141 634 1292 618 852 2741 1206 1141 2124 2005 1353 1209 1984 665 2375 2565 2256 1281 716 893 662 1263 585 1668 913 849 618 2482 2506 634 2742 1144 1506 3170 890 2860 1987 801 1392 956 2160 1184 1284 577 666 1992 1998 856 1060 1121 732 2131 689 1437 1527 397 2218 525 1586 2257 2714 2072 2084 3867 2277 1889 4215 3268 2625 3469 3442 2679 3146 3333 4052 3713 2459 2576 2869 3211 3931 4449 3477 3544 pseudo uridine 789 737 1085 769 846 697 626 603 893 1263 1652 1017 618 639 728 535 926 525 987 670 1762 1366 1005 2364 1109 757 1464 1296 482 655 707 976 646 550 785 791 2111 1188 1178 1427 616 980 612 883 598 768 1004 813 843 1342 1251 890 1160 777 902 748 952 813 1298 671 741 930 938 920 1396 1120 1084 1221 808 973 1296 942 855 5351 1327 1670 763 743 1127 3276 1262 763 718 636 1122 820 799 838 665 550 692 1385 1589 1005 476 551 835 436 957 478 856 492 1408 1047 774 1722 904 700 1193 993 394 552 530 916 644 534 751 613 1580 1103 1052 1222 519 839 611 682 505 693 923 737 758 978 1122 654 953 642 908 667 741 753 993 598 641 642 586 872 1513 929 915 1081 719 909 805 704 672 4742 778 979 666 576 1033 2427 940 745 1182 1067 1119 840 961 988 1078 1056 1164 1038 1040 1166 1145 1208 954 1202 1154 1066 1387 propane-1,3-diol NIST 828 687 980 686 750 594 865 635 734 571 576 774 767 470 643 769 869 565 981 625 626 624 653 863 534 780 683 665 781 607 554 663 744 565 724 803 639 544 669 750 708 624 524 623 593 812 432 760 637 709 741 658 899 774 933 479 634 601 741 819 1267 828 637 565 688 658 1532 767 705 718 439 1462 726 562 531 746 581 769 908 607 789 789 763 686 1017 828 869 967 570 511 731 668 566 810 782 745 799 842 888 608 1061 621 669 817 749 809 513 693 676 636 791 593 650 624 787 655 602 825 538 488 790 818 822 604 633 836 991 565 632 834 697 689 728 1221 848 778 835 659 635 703 837 850 799 752 723 527 742 664 1596 690 629 802 584 985 827 508 554 782 617 825 696 638 808 760 621 653 673 534 689 846 673 767 777 846 709 598 665 646 656 585 513 542 809 proline 87623 57045 90397 84392 64681 103841 84980 58185 88466 106074 134056 83985 67772 92625 83257 102403 65156 124169 30716 68496 113824 38524 95149 56572 60725 57249 64569 74285 49302 54832 41344 54546 49202 171088 56077 70381 66886 70525 113966 60810 102779 85191 94779 83509 87775 89636 88254 52981 83771 82595 93081 41157 79577 80364 34592 84273 63891 81088 67390 73844 45251 36100 88652 27375 52209 41813 43310 48165 35447 44885 123456 21808 37669 21956 29010 30560 52136 162548 55524 39052 68458 43170 96940 83163 103221 114643 99723 128340 101433 96997 119735 144833 169118 88270 93353 108622 90372 124308 72115 173034 57274 113953 193074 107842 98050 94166 100497 97239 100275 130046 94137 92517 111630 105509 87006 160451 106762 119691 150714 154382 141407 77196 117791 100441 113984 117471 88067 120319 87098 76676 127488 115135 118575 57755 109378 125404 64448 107781 103895 112241 65423 81659 43551 114604 136608 47566 71854 93067 67062 77092 59708 102341 175794 49335 111251 52943 115015 102870 101964 178633 155157 57683 114075 67102 108321 29205 53663 78573 85201 57144 68940 55299 15554 70152 52341 89747 78402 77460 85948 59975 35051 51367 37072 piperidone 99 62 79 45 69 40 184 26 86 30 50 127 75 45 56 48 64 84 49 295 50 934 177 421 38 59 68 80 226 324 59 56 53 50 52 125 40 208 67 61 119 54 273 223 71 39 101 81 73 55 40 41 97 949 69 43 61 38 57 139 46 51 37 30 82 70 54 50 36 72 44 66 373 217 47 247 64 140 1686 46 52 94 72 66 97 62 61 41 183 55 77 37 44 41 45 80 68 59 50 88 117 315 41 841 94 426 72 45 68 35 158 318 77 62 28 93 37 107 71 187 95 56 171 47 272 266 54 64 87 58 71 28 63 64 128 941 52 75 50 47 54 185 60 102 305 30 48 86 46 40 46 53 69 37 365 165 66 234 36 102 1223 54 50 90 65 232 185 144 216 167 98 74 132 193 120 36 67 68 223 184 198 189 80 pipecolinic acid 307 270 744 895 1088 258 287 702 302 168 280 301 731 1087 206 558 217 586 623 350 377 10219 479 697 150 391 142 153 210 316 1307 190 509 424 270 590 973 734 392 161 253 278 499 165 419 415 336 380 348 281 140 240 444 300 160 195 417 149 405 554 769 49 421 83 250 115 163 145 1871 156 327 226 352 126 158 468 293 695 322 251 226 253 284 472 716 1692 2821 576 407 1871 414 471 808 312 739 1292 346 541 481 772 1307 458 405 34988 737 1344 183 883 253 315 433 444 4049 347 1219 417 471 811 2326 1469 672 440 386 547 554 430 546 372 380 528 665 460 254 594 612 852 350 344 949 341 653 728 676 262 808 217 559 240 272 295 3364 422 388 283 588 180 196 1333 313 1279 650 269 246 582 678 178 202 453 632 376 423 383 312 537 490 477 424 497 459 409 276 393 226 phosphoethanolamine 99 136 145 103 78 89 77 72 110 61 114 97 118 81 41 93 93 110 140 64 209 126 73 182 132 167 132 127 273 37 101 144 184 80 84 40 114 74 44 55 74 73 78 39 109 73 73 40 77 75 165 181 81 128 89 70 44 39 89 91 66 74 63 45 65 65 95 102 88 61 81 602 112 132 374 196 78 96 54 85 161 123 55 87 69 79 109 128 75 42 81 90 68 86 86 51 75 32 56 54 130 74 84 65 124 65 38 40 64 66 116 74 42 43 42 67 52 48 58 65 72 54 50 38 60 35 60 63 72 52 91 40 79 61 108 81 55 39 49 52 47 42 34 31 54 35 42 44 52 45 71 52 99 63 100 102 83 134 34 88 38 116 57 73 51 138 46 42 50 47 42 56 248 65 135 57 76 65 77 2537 599 82 110 phosphate 45236 39303 42895 35372 44637 29626 36107 44638 61424 41501 48691 41116 51853 49388 44202 50860 38775 35856 58951 46157 46885 47499 42947 38237 55245 49891 58395 46863 38088 50182 38001 41741 30928 45367 44857 56167 42635 33733 42098 40530 54927 32960 47001 29559 41771 62903 36370 37480 42550 34514 50207 52993 39704 39742 51601 45367 41366 45238 33750 49522 41761 42648 36089 49123 57867 33867 79594 36752 39451 43519 49015 47474 40077 37411 42925 43424 34797 42760 25829 62781 30692 37312 13889 10964 14377 12712 17681 9937 10518 18924 18870 10545 13030 14368 15924 20259 15138 17046 13248 7965 10048 7419 15853 8939 12035 8007 19080 11260 13076 12067 10353 10751 7923 9751 6788 11974 8508 12529 6878 9215 11304 12795 13751 10483 8440 9180 8000 13512 12465 11062 12323 13578 16438 12908 11001 10130 26533 15327 17185 18551 14886 14174 19652 18060 16921 15184 20772 17666 13273 13391 11685 10352 15204 7091 6579 6737 6494 8066 14570 12723 9444 16397 8529 11977 32572 48183 46554 37921 49460 52334 48844 52378 37737 40685 49474 33933 34306 36235 48389 43221 53288 45071 58777 phenylethylamine 314 119 330 88 191 188 245 391 253 208 220 293 255 286 372 433 490 95 108 95 169 94 205 325 113 310 170 196 102 146 112 120 88 182 171 366 375 224 266 514 52 144 227 139 162 420 109 215 147 193 288 292 288 214 287 458 239 163 581 213 354 342 630 277 455 177 200 353 392 275 1127 25 45 37 42 19 298 469 381 274 156 423 291 257 281 115 296 363 299 381 511 374 360 251 298 240 403 601 652 99 120 133 280 209 190 549 111 364 145 166 169 142 257 280 268 242 250 241 471 317 179 893 45 165 201 108 110 356 134 298 133 289 270 258 342 253 228 387 165 173 480 252 255 280 543 304 432 121 206 528 396 270 2302 44 77 24 54 85 248 641 518 443 246 325 182 300 317 165 213 114 284 257 47 93 278 142 161 177 225 68 102 123 186 phenylalanine 10396 10536 12532 9811 9010 11367 18575 10414 11133 11140 12637 11996 10474 11919 10720 13633 11710 12552 11745 12591 8184 14174 7791 13096 13357 14890 12322 10729 13584 13073 10619 10525 7169 13511 10312 10323 12972 12364 12924 11673 11650 11501 12862 9689 9682 10930 12620 12339 11504 10840 10685 14281 9227 16398 12600 11365 13018 10755 12943 10201 11073 9564 17287 8292 12038 10489 9188 14816 10996 15890 12312 16889 18154 9444 13729 13432 18363 10447 17798 10085 11127 10138 10547 12883 17749 12934 11727 12656 18724 11194 12287 11830 13497 13074 10776 14285 11128 18116 14371 13187 13117 16706 11294 15616 8523 15201 14421 18591 14584 11355 16597 15209 12291 12273 10098 14055 12015 12412 15048 15128 15811 13523 16761 12425 14812 10070 11101 12955 14083 13897 18019 13654 11629 21337 15275 17748 14866 11718 12858 11611 13898 16477 22889 11108 18879 9280 16386 13155 21771 15759 14451 17590 14585 40369 18315 10277 16106 15502 19806 12066 18871 13252 13655 12247 11428 12527 12489 9948 11344 11979 11667 12237 11472 12578 11604 10589 10742 11302 11499 13147 14137 12141 13401 phenol 947 1448 2622 2096 2299 2069 993 648 806 772 525 850 1277 1393 608 2209 1853 1310 1645 1221 1564 742 1062 852 1190 1896 1946 631 2026 1262 1024 1402 1891 658 880 1255 1068 630 1528 684 1934 868 1107 1878 2058 1789 910 1069 1714 1925 556 2370 2531 1607 1072 491 617 1061 970 202 3250 1254 1054 979 879 1055 3804 978 1302 1704 692 3579 593 1311 1138 1107 1355 1480 1102 2505 2134 1272 1469 1826 2625 2440 2416 2491 1373 879 1559 1107 582 1306 2295 1910 1076 2246 1985 1717 2040 1735 2926 1239 1736 1427 745 1967 2172 1169 2155 1702 1368 1806 2187 1154 1314 2025 1398 1233 2126 1273 2124 1372 1509 2256 2770 1421 1254 1747 1985 1867 1285 3059 2261 2304 1463 1031 644 1496 1406 2422 2804 565 1515 1369 1450 1503 3604 1166 1940 1563 1152 2479 3284 836 1403 1524 1514 2214 1504 4509 3982 2201 1769 1512 1492 1189 1356 1467 1502 1600 1514 1869 1544 1652 1725 1672 1288 2159 1402 1296 1856 pelargonic acid 4008 4672 4449 4907 4458 9456 5771 3320 12570 2617 6729 4929 7566 2784 4681 3204 8027 3298 2621 3089 6131 4291 5327 4920 4065 3190 4493 3986 2638 6619 4377 17241 6650 2937 6035 3634 5299 15094 2621 3172 2333 3035 3468 2592 4059 3855 3082 3860 3337 2643 4927 8171 2397 4946 7035 3812 2658 2699 4279 3410 3310 3874 3542 3092 3284 4303 2594 4144 3818 3913 2028 2318 5541 3450 3206 3849 4426 4783 4406 6124 5842 3379 5657 4817 4883 6254 6089 4812 12006 6194 5257 6807 3306 7155 6037 5521 4861 4373 6030 2238 6253 5359 2989 7783 5107 4868 3510 3663 4880 4533 3599 4326 6229 5251 5371 4368 5708 9852 5040 3057 3840 8104 3564 3221 4650 3336 11679 3582 3170 3236 4213 6370 4400 4181 3464 3369 5430 4343 3520 4583 3352 3684 3927 2995 2322 2962 4219 4223 5057 3854 4599 5380 2691 8227 1952 3032 2707 3473 7113 4844 3690 4508 6728 5431 2766 2786 3112 3058 3681 5711 1986 2968 2756 2970 7467 2776 3063 3531 2109 3297 2678 3207 3406 parabanic acid NIST 306 519 629 723 856 683 1023 888 991 908 827 413 1171 930 511 558 503 1226 1221 785 957 2633 302 1515 1451 1392 2062 1919 1533 1182 2453 1697 1710 249 2188 1625 2639 2065 517 716 305 321 375 620 289 774 477 1354 869 1108 970 825 690 808 1906 496 317 341 295 541 637 3511 622 369 806 1419 458 1171 1291 1155 948 1328 2810 2423 3065 2684 1543 622 3205 2201 1724 637 296 293 285 430 339 283 245 353 342 196 188 392 320 309 234 205 231 366 500 847 245 252 305 1513 303 356 267 377 365 534 487 340 500 277 375 329 334 541 364 315 265 284 1516 216 227 382 276 421 358 337 310 199 235 267 579 370 279 360 339 309 316 227 335 143 234 176 223 273 292 182 415 365 406 495 342 519 318 306 288 364 418 271 81 3627 447 502 797 1034 722 888 3116 1478 2361 301 428 1057 484 2615 5087 2029 3439 palmitoleic acid 1266 2592 1766 8076 282 5035 837 8182 1362 3130 3008 2375 5233 453 1421 597 6497 369 2890 2517 301 6763 5467 2633 710 558 5627 2932 922 2754 1415 2827 9213 1164 1333 461 433 801 636 2428 1631 1317 2543 897 4477 545 1474 7173 5849 840 2569 1911 3802 590 1088 1527 799 4474 2111 5065 3107 952 286 656 2233 4439 4811 3460 2807 628 354 1861 652 1284 277 2194 708 517 541 1835 4575 1989 1197 2865 1455 7821 398 4016 819 7719 1215 2742 3363 3706 4133 722 1424 428 8073 515 2704 2704 454 8796 4839 2156 664 328 5588 2632 944 2581 1267 2726 9378 1063 1225 513 871 828 713 2895 1636 1589 2743 714 4602 646 1694 6890 7312 794 2703 1660 4347 484 1003 1637 834 4315 2232 4962 3009 855 371 745 3603 4397 4674 3190 2862 567 277 1637 467 1200 184 1906 622 679 790 1877 3998 2643 2428 2791 2655 2121 2458 2584 2365 2475 2666 2429 2398 2238 2221 2454 2597 2532 2905 2679 2976 palmitic acid 21866 16149 16921 23709 12977 19055 20626 28051 18209 17637 15483 19681 23177 12584 14813 13441 24382 10775 25773 16918 11101 22241 19645 24709 13349 14507 22256 18429 14205 15718 17284 26362 24931 15444 18316 12748 10848 12658 10124 17022 13817 14485 15583 13059 22291 14015 15426 22440 17687 10227 17231 16486 13861 10600 14985 15621 14599 18816 21511 18528 25391 15381 12067 15407 19089 18640 19254 22021 17477 9842 9367 11977 10496 16757 13181 15888 7617 14630 10646 12727 12340 28131 21665 16376 16163 26753 14446 18033 24453 27706 17398 16748 13840 26461 19485 19330 15934 13797 26222 11555 25474 15850 8696 21238 23327 16843 10301 10715 21024 21879 12192 17500 15429 25313 23303 14806 13767 11657 9724 9021 10454 16077 13331 17053 18802 12972 23829 11512 15865 20853 17683 9419 17827 15496 16302 9398 14132 15040 10073 18329 16066 17730 16034 13174 8864 14332 16133 19942 17862 19862 16874 9104 8406 11752 7795 23389 6953 13817 7308 12717 7012 10265 13401 23905 15161 14320 17844 36521 18429 20509 15754 15908 16173 12196 12114 16983 19426 16668 12735 12807 14170 15808 15395 p-cresol 71362 51058 51142 52688 56084 54417 66938 52999 65997 47645 48450 67282 57555 34096 52782 42100 70966 41163 67637 45613 35452 57913 61004 76571 42729 47203 51882 53232 39779 41697 49882 51611 61097 61696 57653 58634 43747 40782 58877 64369 39403 51120 48342 38779 51163 56711 49206 56326 45441 43320 60201 46118 53189 56252 62179 49748 51920 45883 65139 47713 49967 48501 49898 42445 58948 57936 51891 59220 54858 49494 44722 47205 49440 38599 38836 58858 38892 57955 60424 52604 48129 72285 63937 50220 49687 54324 64012 46210 62461 51369 66157 53899 45467 72064 52823 61815 55928 40122 66050 36267 90166 38328 37259 62153 65219 63383 35498 47458 42933 46160 42099 43957 43664 46576 49954 59229 43442 56010 9509 35556 57611 60835 38754 46565 51073 39818 52348 45274 45934 57640 45236 35470 59015 48694 47004 49604 59507 54777 45651 49646 56979 43735 49641 50967 47122 35539 49804 50008 48251 53195 52375 50247 45917 33069 43987 43016 35977 64904 40989 59656 52908 26093 47055 63874 53510 55132 43737 40687 49476 55565 45448 49912 53164 55788 46467 48359 53121 51985 55267 51864 55771 46981 55990 oxoproline 62785 62852 77077 61275 50566 53976 56407 56652 68909 64640 65476 65448 48367 50794 34661 31733 46367 22056 34457 26445 44911 49651 62031 42548 40110 50827 48191 36702 43117 31656 34229 44013 45701 55394 33291 39640 54925 37125 27261 33274 30912 25929 24474 21552 59265 24466 29015 32013 31307 39120 35593 29401 40734 29888 36010 59673 137663 151468 155985 161402 170803 197540 152260 113128 193931 192035 63433 265070 248509 172980 145478 101987 178992 176355 155730 180566 169898 71176 208480 186133 166578 56921 72224 78421 92881 69987 79786 65241 65068 68432 73798 73836 70556 76134 48281 60093 52208 32081 55125 27532 37543 34197 40932 41886 66008 38149 38471 36890 42703 33965 37995 35807 37011 52037 40729 65061 43039 42016 40725 41037 29706 45707 32825 28729 31223 22659 55053 39500 35660 38513 36602 37184 42647 31695 45113 31286 42212 72903 128979 156015 153234 141812 176700 163170 128061 109071 210517 182665 64344 234409 240966 159083 155968 94324 149552 164378 131837 157107 153075 68651 191679 163717 156611 71883 58073 50396 33057 27038 36356 34339 166169 156965 176264 155901 160647 66111 69764 67131 35914 51610 52249 44321 69948 oxalic acid 4433 10088 12595 14140 13620 12880 16115 14942 11491 14358 8539 5551 19696 15594 10059 9557 5692 20062 18511 11487 14420 40372 3243 18117 20500 20134 915 25157 23030 18182 35501 24730 21532 4117 25300 24628 28055 22370 8220 12073 6179 6567 6686 11483 5217 13402 9402 23040 14325 13848 15924 13067 12806 13448 24694 8336 6504 8398 4430 9489 13731 45776 15007 10106 19881 29550 10527 25841 22008 22808 14678 20013 33106 28378 31707 34415 23712 9534 47725 23804 22424 10570 707 147 146 204 66 104 942 220 204 258 809 580 145 959 132 183 179 66 197 244 111 155 100 121 130 100 53 232 189 262 136 198 191 729 73 126 233 51 221 129 89 1161 156 87 100 443 163 166 460 229 510 158 111 124 96 1368 248 189 1305 114 177 160 177 160 150 160 1113 174 149 153 51 920 701 728 71 1124 299 275 289 294 394 198 3592 37135 7944 7305 12221 17329 14759 17862 44331 24448 30177 8562 13899 20959 10167 24229 42648 23579 44849 ornithine 30572 30549 21881 31006 19534 21328 26343 29842 33751 26429 41354 29880 17203 33766 38157 32057 17035 33158 23375 44059 14650 40189 13589 27352 31724 24357 33505 23363 37371 37274 18025 34814 16487 17948 34544 17129 19659 19766 32454 24882 62381 22416 46245 19149 23443 35577 23024 32475 24936 30442 20391 38531 32015 27128 21191 43451 25137 17014 19924 31979 20905 14175 11580 13455 18995 16933 23452 11623 15129 12632 20395 11156 15372 9937 18866 16125 17276 46389 40005 17410 24519 30835 30117 36868 29068 34544 29393 22067 29925 30989 41908 31958 44781 30019 26606 34824 40081 37733 16403 38716 39157 55699 24892 60136 18271 38450 41066 44169 45247 31925 60286 48349 30763 44412 33065 21236 44575 33894 33823 38810 35046 33354 70116 28461 48237 22924 25013 43541 29436 39374 32746 44327 29119 50198 47711 43388 24832 43870 34718 25463 26161 49802 47273 26683 28504 18570 31237 31363 50804 26061 30251 31293 26839 48276 41625 20617 43633 37569 36385 45129 61795 29679 45998 32892 22062 29033 36613 26960 24244 23419 20848 15872 12838 22462 21789 19382 16864 19941 33317 21723 32592 27639 21952 oleic acid 2715 2224 1824 6716 600 4291 1926 10446 2701 4970 3146 2090 7698 602 1672 730 4687 207 4499 2867 188 3544 1795 3245 1711 772 4202 2882 1785 3132 2531 6797 8326 2083 2644 342 469 563 465 3290 2471 1840 2799 1406 5535 656 1876 5316 2926 1085 2733 2313 2458 742 1396 1733 1477 4822 3339 4260 3156 1317 705 2348 2206 4171 6407 5625 4666 782 563 1657 724 3998 461 1976 958 495 472 3182 3563 5181 2259 2340 2408 6601 695 3904 2161 9733 2214 4284 3089 3195 6056 486 1578 677 5442 224 3603 3113 147 4436 2131 2747 1551 701 4167 2828 1599 2716 2349 6842 9133 1975 2430 338 511 572 520 3853 2524 1983 2847 1266 5185 536 2008 4810 3480 1000 2672 3134 2851 629 1405 1758 1822 4472 3161 4204 3067 1055 603 2493 3836 4160 5952 5353 4686 740 552 1471 641 3833 382 1686 856 293 360 3125 3470 5653 2190 2985 2880 2407 2672 2841 2698 2645 2658 2259 2323 1965 1919 2138 2573 3040 3468 2830 2863 octadecanol 127 93 91 85 88 79 103 330 375 192 156 97 168 90 109 84 95 103 181 67 64 126 144 204 115 138 108 128 77 126 144 120 104 80 194 97 114 82 135 92 57 102 90 79 84 125 82 123 91 119 167 92 136 151 154 91 77 94 195 82 119 107 135 97 165 106 60 144 113 85 122 89 146 76 80 110 97 137 157 117 106 90 128 92 92 125 182 100 102 426 427 232 260 166 228 100 95 116 160 106 162 93 117 153 106 164 72 101 99 108 104 122 140 126 132 61 88 144 108 65 85 130 72 91 117 80 118 100 115 111 62 129 171 101 111 105 178 80 101 117 146 95 121 117 76 70 125 179 79 109 126 131 118 77 115 138 125 119 116 80 140 137 88 60 115 139 86 116 82 108 140 154 104 160 78 40 89 396 92 583 123 142 108 nornicotine 346 130 270 169 121 226 112 129 253 296 426 308 264 160 117 79 100 83 174 185 132 1222 392 271 456 97 577 386 53 169 216 301 58 181 341 83 357 473 88 193 65 189 148 138 161 327 171 230 126 185 388 54 179 236 203 125 201 226 186 90 46 92 145 124 316 201 88 169 303 208 625 82 260 108 534 130 61 130 310 97 85 298 272 219 217 221 153 208 80 131 447 196 582 282 265 184 120 132 151 98 239 189 183 1269 394 371 339 92 533 379 57 184 176 316 52 235 352 117 409 371 72 203 61 158 169 187 146 364 170 204 156 164 352 80 207 269 209 130 221 203 180 147 107 136 158 134 355 225 106 152 320 270 986 40 256 131 617 225 124 142 383 72 170 312 229 183 185 180 239 198 194 128 167 286 283 181 227 303 192 141 266 265 289 nicotinic acid 335 795 697 910 895 758 1214 1158 777 1162 750 289 1330 1016 537 674 294 1929 1163 759 1418 2777 251 1464 1914 1446 3038 2288 1423 994 3059 1661 1576 188 2377 1215 3144 2080 550 587 346 317 397 771 303 795 626 1680 991 1215 1287 879 831 812 1228 847 408 362 215 536 596 1113 828 643 1081 1419 822 1496 1129 1431 838 952 2250 2713 2695 2240 1564 457 3137 1916 1229 543 53 87 38 57 61 48 71 25 126 51 51 75 59 82 65 52 60 47 113 75 26 106 121 50 53 62 61 72 61 62 68 67 49 79 25 60 40 59 85 40 20 54 79 40 71 51 48 84 59 61 27 60 49 67 59 46 60 60 44 57 56 65 33 37 61 34 43 63 54 38 58 65 48 45 52 88 54 45 36 55 44 75 204 3308 204 452 673 962 885 1148 3054 1179 2085 461 770 1280 457 1719 2417 1773 2533 naproxen 70 72 48 62 23517 6767 75 81 123 39 56 77 77 54 60 41 48 36 61 77 46 88 81 31684 70 43 75 57 71 60 38 71 93 67126 44 70 37 36 72 81 33 46 47 28 64 125 46 87 42 75 102 52 93 74 66 69 49 58 76 93 65 78 66 72 89 90 74 13907 94 74 56 8213 70 87 57 67 58 58 81 78 97 85 67 32 75 63 27773 6781 91 45 48 83 69 91 46 93 53 56 57 43 137 44 75 62 119 30163 67 38 31 50 43 57 36 63 24 71898 61 81 59 31 83 51 51 33 58 54 259 47 31 59 49 45 59 57 53 45 85 52 95 49 80 48 44 44 51 28 78 44 65 12318 59 56 47 6810 35 131 70 74 42 105 63 46 70 85 1370 1463 1465 1149 1218 1337 1342 1398 1493 1366 1266 1360 1364 1388 1227 1275 1506 1324 1725 N-methylalanine 16299 12060 11004 11352 6360 8099 4045 27553 16720 10173 7694 7409 10792 7009 14413 7303 17227 9576 4031 10124 8261 6781 11175 6041 13572 7070 8862 11473 9245 10361 14861 9509 9071 11270 16259 7088 9522 18224 5239 8293 7192 12570 10659 10897 7139 4515 12947 22985 4892 11974 10778 8254 8558 7509 6210 13760 10726 6722 11613 10640 4774 12718 6813 10554 6866 11856 8421 11150 10669 6349 5856 10120 7760 9035 9293 9874 9533 6609 7049 14446 5211 9523 14994 13587 10603 11367 7376 7534 3809 29191 17573 10736 7961 7790 10369 6919 13871 7258 16704 9346 4079 11956 8318 7158 11047 6486 13563 7111 8063 11229 9013 10578 14255 9769 9469 11103 15838 7297 9850 19433 5502 8803 7015 12876 11110 10848 7191 4673 12231 22324 5368 12635 10691 8126 8368 7661 6742 15348 12136 7351 11479 10048 4399 14194 7329 11024 7175 12764 7987 11044 10867 7206 6203 8543 7362 8522 9074 10503 9415 6050 6738 13763 6040 10926 10464 9214 8086 8375 9736 8973 9376 8502 9566 11874 10769 9849 9702 10304 9657 8289 9368 9624 9367 N-acetylornithine 1689 1946 1405 2752 1864 1578 1660 1004 1775 1237 2452 1128 1189 2332 1585 1647 1131 1032 1624 956 2696 1428 1904 618 3467 810 1030 1784 1078 1013 942 3462 646 1112 1644 1912 1210 1650 1563 2995 1930 1597 890 828 2260 1468 1648 1035 2765 3069 1772 835 1762 4760 1751 1730 992 2133 1782 1183 917 1346 1565 3636 1166 677 1209 677 2601 5646 1645 847 6466 3736 2699 1549 531 1575 1407 690 840 3351 70 38 27 48 90 32 34 50 69 67 55 91 39 71 55 47 93 57 115 49 35 92 99 57 36 69 44 65 53 37 45 25 24 41 86 54 43 41 66 86 32 55 44 51 52 39 43 69 68 154 55 46 41 88 68 84 49 41 50 53 54 42 33 25 56 60 39 73 69 45 95 56 65 30 44 78 84 44 86 50 96 73 1548 1766 1860 1447 1536 1465 1654 1681 1835 1732 1687 1536 1508 1594 1579 1743 1900 1710 1811 N-acetylglycine NIST 133 126 42 118 64 78 157 205 60 205 99 123 104 69 122 71 162 70 105 64 60 228 107 169 173 72 105 103 55 70 87 107 75 125 84 74 94 167 35 79 40 91 55 45 85 83 103 247 86 127 132 76 159 152 140 86 80 103 135 35 129 107 51 52 203 177 118 112 76 59 59 115 71 153 99 210 93 84 132 158 75 73 182 70 60 138 93 48 67 84 32 142 107 271 56 68 112 44 129 43 275 25 54 128 95 85 124 49 46 67 34 37 81 100 42 82 29 73 59 108 88 114 40 79 46 55 43 73 123 249 56 66 114 51 39 56 112 119 32 67 103 78 107 76 54 45 122 190 94 119 69 60 83 68 42 103 74 120 46 67 148 176 94 69 102 116 103 92 94 102 156 95 125 119 77 100 136 84 73 127 151 141 140 N-acetyl-5-hydroxytryptamine 33616 21947 27082 19826 20224 19233 19876 16807 32703 16518 17145 40855 18816 18172 15406 20051 22610 14340 24287 20155 12025 21088 27662 29765 14795 21499 15100 17994 13158 14150 16119 15558 16811 33482 23513 13368 12636 11347 24186 46487 13163 15551 19964 15800 18569 17280 21352 16041 15154 17234 24157 21716 12779 15111 18566 17790 19508 30831 23969 18860 15797 21874 16236 16426 16261 22450 26699 16303 21374 13432 22802 19349 14177 13657 11469 18539 17011 19127 18312 12956 15847 26488 87 36 66 129 91 56 65 99 52 40 99 105 109 61 77 61 119 42 137 58 45 43 62 93 31 54 38 66 42 63 81 70 105 92 63 70 59 60 80 44 31 59 69 29 61 25 69 107 80 81 20 75 43 51 39 43 45 62 64 70 85 46 43 55 114 49 54 72 79 55 43 75 71 136 44 66 78 63 76 94 86 87 39540 13482 17708 14786 15125 15806 21513 15790 15914 17329 18757 21956 25399 24548 25410 14557 16003 18690 17484 myristic acid 10272 8906 6108 11286 5414 10183 7772 18244 6507 10160 7573 8607 19066 3994 6807 4593 10477 4314 14252 8617 5104 10879 10075 8521 6677 4936 11040 9185 9291 8279 6175 14798 17176 6187 8332 3294 3788 6698 4296 6648 7058 4500 7813 5998 13825 5108 7450 10594 8559 3817 8341 7585 8755 5789 8455 9749 8301 10514 7731 6422 7378 11577 6247 3906 7630 8485 8012 9489 5541 4887 3779 2028 3677 6701 4988 3078 3395 4968 6236 4717 9815 11085 10005 9099 5664 12115 6684 6537 8630 17996 6366 10003 7210 18135 16950 6178 7036 4834 10049 3718 14595 8551 4602 12148 16449 6102 13118 3552 10510 10534 4931 9506 7086 15117 10741 5087 4882 4492 3608 3835 4394 6670 10946 5741 10020 4243 14415 24813 5070 10179 4934 4441 9468 7590 9435 4005 7695 7026 7639 10157 8303 6358 2310 6845 14245 3651 7373 8307 7697 6397 5637 676 3032 987 3273 6388 3984 8450 3130 4385 4415 4365 9951 10675 5529 7941 8301 15827 7635 15417 5639 7618 8821 6916 7287 7909 8739 7815 7713 8740 6674 8034 8773 myo-inositol 9854 6381 6639 5982 5841 6459 4845 5361 10125 12164 7543 12923 6200 7266 6094 5204 6533 5359 6973 6822 12531 14574 8886 9988 11854 7620 6355 6981 4110 7245 5146 9318 3862 5147 9132 5634 16370 11909 6021 7238 7324 6603 6484 5704 4165 6479 7115 6502 3971 7879 6820 7128 9006 7583 5485 6644 12176 4611 10974 5611 4210 8750 5369 6154 13331 7710 9723 6607 6256 7777 8868 11980 9131 38442 12696 14843 7913 5332 8571 4856 12704 4698 9776 6063 7576 6934 7469 7355 5088 5802 10066 13028 7824 14376 6129 7202 6310 5725 8052 5864 6779 8650 12655 15287 9487 9621 10366 7021 6050 7142 4707 7770 5515 9567 3676 5436 9526 6545 15468 13803 6389 8382 8157 7127 7717 5828 4263 7291 7421 6992 4353 8155 7306 8163 11684 7426 6126 6772 12670 5200 10989 5946 4094 8433 5212 6543 15093 7823 10919 6061 6365 7335 9325 11293 8074 35468 10800 13818 6560 5489 8313 4970 12710 5890 7659 8133 8456 6718 7268 7419 7687 7523 8921 7821 7401 7508 7263 7686 7154 10805 9255 7856 9377 methionine sulfoxide 784 479 431 309 905 728 912 1095 712 740 974 642 776 832 806 730 545 917 528 1207 640 1023 606 559 886 467 648 666 950 1149 704 832 438 761 661 739 838 930 627 551 510 751 974 500 520 639 977 1031 694 672 576 519 432 787 1002 577 623 471 540 527 657 1001 2203 3605 1156 1287 321 1768 1475 1675 716 661 1270 877 1059 932 911 775 969 573 526 832 1488 1403 986 923 1263 580 769 1246 1764 1135 1954 1038 1127 1691 1074 1306 2426 599 624 1120 567 659 1079 727 645 574 435 491 594 938 362 730 293 2187 379 743 476 617 496 437 747 478 1101 370 448 589 781 704 1148 1036 1125 807 757 856 926 1069 916 696 629 687 740 1114 467 6332 1765 1612 758 1307 1597 2117 646 1183 568 674 1048 558 783 1124 1273 835 697 860 1279 919 718 439 647 673 586 624 1023 954 882 1262 1170 1274 575 1458 1257 759 1291 methionine 2808 3155 3097 2093 2336 3983 6222 4165 2947 2349 3448 2513 2765 3202 2766 3000 1960 3543 2093 4715 2367 2797 2301 2387 5114 3761 2305 3129 4795 4411 2770 3215 1179 2962 3259 2230 2578 4639 2491 2415 2921 3134 4721 1942 2399 2317 3137 2827 2972 2338 2618 3418 2137 3428 2775 2645 2563 3323 2378 2722 2348 1662 2137 1052 2179 2234 961 3027 2521 2684 2759 2351 3354 1509 2765 2084 5023 2494 4131 1608 2652 2498 2071 2897 2900 1979 1918 3874 5924 4609 2407 2029 2883 2412 2560 2162 2567 2891 866 3978 2172 5810 3147 3390 2024 2620 5198 4382 2743 3089 5238 4925 2893 3192 1580 2108 3347 2538 3399 5565 3027 2575 3140 3325 4741 2064 2972 2709 3014 2995 2952 2762 2445 3514 2756 3781 3043 2881 2763 3452 2293 3157 2322 2028 2510 1249 2819 2338 2420 2801 3204 3591 3390 3065 3456 1713 3025 2503 4869 2612 3864 1600 2453 3287 3055 2854 2276 2519 2978 2799 2571 2337 2060 3867 3264 2779 3102 3281 2729 2597 3328 2995 3459 methanolphosphate 352 206 307 278 245 212 244 300 235 174 224 375 267 265 387 112 227 256 238 203 111 196 350 221 236 344 267 293 224 217 135 130 229 267 179 271 187 209 133 147 121 157 307 188 367 263 244 170 142 172 255 279 155 236 391 469 340 341 361 347 740 622 546 555 585 383 280 473 426 427 431 367 310 303 426 423 215 205 364 255 387 301 291 343 314 320 301 312 267 539 471 318 291 641 317 605 385 339 201 223 254 265 141 199 451 162 506 375 289 302 264 296 198 174 213 379 139 357 121 245 288 284 164 142 186 220 272 256 249 190 172 315 322 340 248 189 707 486 456 541 496 379 1572 934 736 602 760 807 323 813 649 458 483 202 264 226 306 460 431 428 500 464 399 454 75 339 205 242 388 374 418 358 95 123 266 43 67 146 449 278 295 240 204 mannose 17921 12305 10975 16819 7736 8453 17512 12625 18054 12475 21573 8088 16984 9447 12568 13987 22664 8634 14653 8421 16432 14885 10812 28943 8195 11557 11862 16658 5984 8638 17081 12168 15755 11456 17228 17746 10205 14774 12774 18544 7727 12821 7897 15277 7023 8746 13307 14493 14600 14751 16184 22255 8439 11907 10834 13928 14317 6664 24497 7456 12553 8939 13621 47620 9652 14728 2563 19821 17218 14318 13640 24841 13864 32277 15122 29200 10435 13822 13983 23114 8650 12580 16942 12621 12491 16277 8285 7951 17902 12329 18208 12605 23338 8476 14429 8387 12486 14423 23400 8583 14362 9022 16196 13176 10491 26314 7223 12342 10432 14167 5939 8055 15770 11377 16192 11179 16424 17631 9714 14691 12517 18721 7243 11630 8117 14109 6802 8783 12342 12942 14471 14170 15090 19298 9482 11032 11509 13625 14020 6580 23601 7423 17803 7424 10128 56012 11253 13035 3284 18373 15698 13415 12839 25538 11642 28492 12808 26158 9321 12592 13135 23137 8800 12952 14841 14247 14287 11029 12074 12290 13043 13023 15644 13598 13023 14643 14306 14363 12524 13806 14969 13695 17093 mannitol 2131 19525 640 943 4054 1504 865 1432 2263 7122 4496 4642 6152 1213 1063 1321 724 1267 2652 14731 1316 1153 1727 1048 990 5969 2505 1420 1077 15991 1106 1033 709 913 2195 1434 7352 3756 14264 881 1139 1487 13841 3688 4314 1324 1552 1504 1191 1793 734 1326 1785 1796 1173 1120 7499 1115 5176 1101 1031 1621 6019 824 5147 2236 404 957 938 1411 9886 474 893 9389 1541 1208 2657 1035 949 1457 2409 971 2013 21343 897 887 3629 1378 850 1156 2224 6969 4992 6562 7193 974 920 1458 768 1313 2364 17515 1526 1390 1762 932 1138 4871 2303 1389 2060 15738 1470 1216 1122 1032 2311 1667 7506 4230 15304 1147 1161 1534 15113 2655 4102 1462 1593 1514 1441 1831 1335 1420 2514 631 1361 805 6007 1266 5128 1518 635 1534 5779 883 5997 2117 526 1373 1167 1090 10136 1112 752 8431 427 1579 2380 942 1101 1838 2681 1040 2515 3029 3086 2412 1710 2261 2503 2822 2851 2266 2296 1883 2567 2581 2576 3444 3149 3008 3616 maltotriose 105 97 67 33 58 89 69 48 83 43 45 73 55 90 50 96 61 28 138 61 80 83 86 79 133 78 134 95 135 32 37 160 66 53 59 60 128 33 71 32 86 54 63 68 103 80 61 55 51 52 95 106 53 63 78 100 33 60 64 86 46 43 47 47 47 45 89 100 99 93 27 79 68 44 144 43 172 73 79 57 304 60 55 65 84 85 71 48 52 34 58 43 40 202 36 67 41 55 67 71 90 43 25 68 64 60 35 114 49 54 62 39 40 42 21 59 35 62 27 32 35 52 37 39 83 33 59 56 60 66 23 17 47 92 46 45 29 43 73 49 88 37 51 61 36 19 35 57 77 45 146 36 61 44 56 515 47 108 42 78 47 69 61 67 72 65 87 46 73 82 22 72 75 55 80 44 53 87 38 39 82 69 58 maltose 169 196 158 97 115 61 143 53 89 44 68 281 37 93 101 481 138 98 906 40 344 55 70 144 188 95 177 141 327 81 171 1716 328 112 60 42 197 71 110 81 1746 100 61 153 255 86 94 54 113 139 137 130 136 153 95 244 56 70 76 193 85 54 187 76 78 116 199 175 242 195 64 159 178 157 229 93 282 123 201 153 554 62 49 43 128 74 171 76 140 46 68 106 73 2692 57 133 72 148 473 459 73 225 269 100 74 133 74 862 46 139 126 84 130 74 422 102 73 119 101 94 72 81 123 1727 80 111 61 35 62 113 327 59 99 288 88 100 107 78 74 76 91 139 137 87 112 95 60 101 236 53 833 128 57 239 43 5296 53 369 112 30 96 151 79 93 126 162 120 82 128 132 138 108 117 131 142 123 104 153 126 128 115 103 164 malic acid 145 115 257 158 180 214 262 122 154 200 174 127 89 126 63 179 154 230 186 103 164 252 166 219 230 185 229 136 169 178 104 121 139 195 145 159 202 123 187 161 117 131 108 244 185 150 118 150 190 137 125 371 229 169 260 111 96 148 190 196 215 175 166 77 148 178 463 162 242 210 201 296 259 212 181 228 190 218 354 111 276 140 121 122 219 193 162 212 174 128 135 188 151 173 131 194 129 157 174 206 273 108 128 229 130 194 179 127 237 134 165 109 127 90 152 117 114 68 166 105 144 187 135 133 122 213 159 35 148 143 138 194 138 394 283 156 178 128 113 140 134 199 331 130 139 83 104 113 624 144 214 160 196 316 164 108 140 145 95 213 342 147 251 167 204 224 171 176 174 188 209 136 211 208 169 194 204 161 211 241 266 186 215 lyxitol 930 599 659 807 794 1101 809 660 881 1347 1710 1385 630 1374 747 558 647 923 920 1052 1011 1370 855 2185 1122 756 1254 1297 436 1070 984 1190 550 620 855 544 1985 1439 1107 1095 914 933 1003 860 856 1014 954 635 814 1041 1168 930 1599 952 1229 778 920 988 1021 853 583 898 806 428 1393 722 1478 788 850 872 1236 573 1052 5123 1639 1435 942 725 987 2115 1228 535 713 688 685 781 914 1158 856 729 868 1279 1864 1474 605 1235 859 583 515 780 735 1229 1104 1302 947 2218 1006 740 1115 1185 471 1087 969 1124 619 561 818 752 2029 1621 1182 1239 610 886 1124 811 829 1083 986 578 823 1032 1214 853 1739 914 1268 806 938 1065 1078 823 489 743 808 635 1538 633 1349 758 850 827 1260 571 863 4564 1426 1747 914 843 980 2155 1317 664 1020 1153 1078 827 946 1011 1269 957 864 1388 968 974 927 978 930 457 259 1059 1222 lysine 36378 46792 26208 33708 33650 39131 27839 52159 44030 35906 43653 32625 34052 39687 37569 41885 28599 44402 17874 47877 26744 44860 30091 32496 37461 41357 35388 50220 44081 44435 37982 38334 26305 35596 46494 42022 34857 32125 49657 30226 44049 53480 50120 38819 35563 46216 58036 53366 41564 46024 48007 46311 33681 61225 43139 42708 47116 39006 34204 39665 41153 26966 27103 20229 28531 22977 16599 35388 28577 35013 32998 18046 43356 17811 45540 36210 34953 31817 26894 29509 27530 44491 31229 49904 32507 34169 40970 34713 28113 45648 46243 34997 40376 30012 33978 35664 33160 44210 26351 47880 22314 61889 34155 55473 31370 35769 43902 62516 41926 52388 76308 53384 48888 46986 38514 38478 51301 58044 51611 44066 52316 36755 48826 55331 54153 41766 38392 54868 58851 59795 53008 55476 50680 54183 46006 67075 44578 35696 57383 49418 39954 54834 70745 43070 44718 18588 38195 37428 27905 47042 43408 49387 40170 43666 69787 28077 66243 54514 52582 29545 39266 38762 40198 42523 23536 41148 50628 37045 37718 35876 36627 32084 23980 37626 34530 26038 27087 28356 42788 27546 46632 41305 33642 linoleic acid 1452 698 1214 1780 424 1657 778 2347 1333 1692 1113 1123 2535 393 670 403 2135 72 1607 1550 124 875 1164 1504 606 508 1696 1407 1219 1653 1576 2467 2775 835 1303 129 344 266 345 1253 845 754 1529 757 1772 247 770 1534 1184 506 1270 1387 566 296 683 730 807 1694 1620 1356 1606 670 392 1743 1355 1788 1863 2535 2368 520 259 671 337 1887 199 685 524 340 405 964 2153 3189 1215 722 1302 1776 489 1441 852 2113 1178 1577 1206 1581 1991 349 654 430 2543 85 1512 1626 128 1057 1151 1318 579 513 1724 1322 1118 1508 1456 2397 2996 813 1260 147 362 221 293 1434 835 743 1586 698 1746 235 817 1416 1367 486 1370 1250 635 293 681 793 783 1619 1555 1255 1502 535 230 1992 2045 1758 1877 2555 2358 548 236 651 319 1793 196 639 395 337 365 1020 2114 3984 1069 1170 1185 905 1057 1157 1088 1099 1122 1056 1066 993 946 1039 1040 1231 1374 1111 1193 levoglucosan 208 183 202 538 1862 78 757 510 202 128 249 647 555 367 456 323 89 84 285 329 642 238 2444 1363 463 238 717 2126 790 282 188 277 449 303 130 729 2318 247 261 108 209 451 272 192 489 174 495 119 495 491 2020 147 386 508 632 506 259 1349 129 71 393 1583 250 288 767 186 800 163 185 483 219 106 571 2052 239 392 1042 789 1506 390 619 133 202 171 255 515 2180 97 768 468 197 128 293 739 494 353 456 301 76 69 237 325 623 213 1955 1363 451 206 1036 2035 723 289 159 300 420 382 141 706 2817 226 310 102 135 432 328 205 510 177 515 110 493 23 2006 153 399 448 608 418 240 1921 137 47 424 1718 233 281 781 145 665 84 147 469 234 92 510 1804 175 289 1156 727 1418 465 618 207 553 597 621 512 513 521 590 504 611 577 485 547 141 503 459 734 593 559 654 leucine 69776 66369 67513 56671 42087 58038 57621 100919 76668 74372 113605 46539 69427 73656 82394 79057 57667 92469 53159 81087 58209 70032 34555 40396 108664 115485 56094 71098 120888 89245 78835 70983 32462 83512 79126 65091 65974 81290 72554 46650 100874 65702 83366 58016 56248 78594 73330 75674 60517 74645 65422 75000 83009 89447 51424 81478 68749 63850 59387 86757 49645 52226 65149 42612 47334 52895 52847 71234 62180 73370 59339 98517 105623 79315 100905 38764 109695 59836 47203 85154 48839 55115 64854 69169 66382 57573 43785 53935 52497 98382 79314 65454 105280 47135 56710 59109 71448 78994 58763 77833 49415 89337 52505 63019 31935 44325 89394 111752 45504 62648 99689 69669 65751 64449 32784 75424 73474 59533 65953 81120 73197 46714 98649 64074 76346 53798 50157 74189 60734 68152 62607 74544 59416 79986 85775 89318 50693 80498 78607 63639 55485 85086 51329 62622 69797 46290 46706 60646 67831 65604 61810 82443 55660 101138 84738 61748 86360 38053 92457 52598 43215 82857 45625 65406 70809 74072 52486 60941 75606 63895 67015 61938 69311 83907 79497 68340 67923 74797 71007 60482 78788 78198 76758 lauric acid 2902 2001 2310 2585 2145 3076 5048 3988 2064 2453 3669 2443 3261 1363 2401 1180 2894 1363 3587 2080 2334 2222 3072 2788 1689 1531 3081 2459 1432 1980 1721 2324 2859 2069 1747 1286 1437 1383 1367 2848 1474 1397 2053 1435 2993 1734 1565 2316 1967 1238 2443 3360 2609 1668 3419 2087 1611 4553 2383 2301 2108 2215 1268 1461 1584 2090 1807 2577 2141 1131 1288 1306 1384 1841 1359 2127 1535 1912 2682 3212 3476 2634 2491 2515 2168 2631 2555 2056 6173 4060 2023 2598 1998 2634 3324 1917 2200 1486 2723 1085 4188 2333 861 3067 3005 2425 1748 1335 2744 2420 1425 2106 1438 2428 2829 1910 1859 1678 1459 1336 1809 3844 1697 1401 2897 1822 3687 1593 1514 1992 2214 2676 2817 3367 2858 1270 2228 2346 1612 4811 2530 1779 1874 1813 1183 1606 1561 1936 1847 1980 2006 974 1363 1166 1019 1945 1158 2185 1453 1795 1970 1541 2642 3043 1954 2494 1859 1955 2100 2199 2025 2015 2161 2486 3260 1854 2048 1922 2021 2606 2735 2214 2535 lactic acid 68907 125239 263519 189947 209253 179714 74485 50354 64534 57623 42476 65219 103907 126944 44415 209181 164098 119698 144072 101056 174420 63973 89847 57954 97686 170496 171876 46941 205724 107968 82774 122336 168162 53955 66666 108201 93399 51579 135070 50887 84442 72887 96703 181063 206030 159814 66694 95569 155194 173299 43898 242038 246383 142981 81480 44531 54277 93983 72135 230237 380046 87170 91011 66902 57098 87636 444545 67490 111729 145208 57070 400314 115538 45892 101826 83800 112737 134425 98030 66364 156926 109171 124887 161301 270576 222565 224875 253628 112371 75018 131366 88941 50309 103093 208243 174973 78881 206189 175656 164887 177796 156122 188077 106926 145875 125925 106314 180729 190901 100840 219072 151753 116403 171112 213864 94491 123247 179407 117492 111699 201791 109454 221322 114115 140975 220632 262604 127075 101257 148861 188838 174575 103198 307574 223801 206975 119970 79368 80381 122504 113109 234505 300039 142526 140350 107366 90161 130861 414768 91806 178837 216390 101669 274257 206729 70228 129400 118886 128264 177928 119241 91963 192288 193959 145457 122439 109457 107381 125211 129477 131353 126544 129874 149502 133147 136553 114312 140104 113957 100455 95062 120761 134838 lactamide 240 300 642 460 522 434 275 208 233 155 167 270 300 165 78 225 216 178 226 113 193 65 321 98 117 159 204 62 256 147 128 140 213 289 109 136 114 57 116 100 205 83 96 205 536 165 109 143 150 186 99 242 280 168 85 160 875 1331 1116 3497 7283 1467 1481 940 873 1302 1593 1137 1582 2093 805 6751 2246 676 1490 1297 1681 275 1346 973 2125 355 299 428 703 576 547 594 305 214 357 306 165 325 476 252 79 226 245 155 284 154 250 174 457 167 134 209 203 129 271 174 129 228 260 298 151 200 168 126 204 136 195 163 189 198 628 153 146 138 233 181 138 343 214 232 180 312 1200 1769 1766 3600 4808 2003 2171 1741 1516 1945 1496 1369 2554 3163 1586 4547 2855 971 1745 1804 1960 414 1610 1243 2622 485 330 175 136 116 124 148 1930 1720 1937 2122 1949 349 390 277 164 210 190 183 207 isothreonic acid 303 314 492 386 703 337 465 228 304 558 610 485 413 499 384 360 368 275 593 344 796 444 418 661 433 348 566 452 239 417 244 446 345 290 285 428 1400 479 474 424 324 430 336 397 414 368 471 251 389 537 451 365 555 271 689 403 505 318 486 340 270 508 561 468 609 377 656 483 415 442 515 422 315 2925 699 780 370 443 499 1230 631 211 316 390 604 471 864 459 447 228 285 651 696 626 406 472 444 348 448 323 653 397 777 478 502 601 432 395 522 423 233 401 279 510 329 349 291 481 1383 536 518 467 344 456 414 396 394 437 528 290 457 550 450 413 543 300 653 508 469 326 541 341 255 450 426 483 748 389 643 433 381 404 485 401 313 2465 653 843 318 451 515 1267 688 374 476 516 477 280 373 448 489 399 458 439 500 461 525 563 385 637 735 421 648 isoleucine 28894 28236 31388 25135 21774 28287 33861 56046 29796 33103 61937 21876 33989 27538 40717 38183 25267 45549 26643 39442 23735 40451 17708 24226 58364 65325 24929 32197 57782 42075 31108 34735 15886 42791 29653 28243 32733 37855 39633 22579 48118 31839 40595 28116 23972 32862 32820 24304 22573 30583 30290 34429 39722 48631 28858 40774 44984 29568 30484 44479 24358 30460 37965 27546 22114 30466 19227 37966 29730 46794 26535 35465 52324 39485 49262 18946 52292 30067 28085 37763 23376 28551 26480 29999 30884 23647 23754 26295 31645 51813 31870 31468 62540 21869 31553 25389 39128 37944 24904 43733 25496 45267 23101 39030 16322 24868 55773 66658 23222 30095 56473 40112 29729 34633 16201 43931 30468 29205 32065 39769 39562 23855 47587 31340 39693 26257 24725 33491 32075 23648 23702 31501 30618 35695 42367 46220 29585 42585 44879 29796 31533 43402 27388 30218 38389 27017 25175 29791 25244 35215 28457 46023 28359 33518 46132 33891 45939 20038 49205 27394 27453 39391 24953 31216 33375 36296 32994 27345 32909 33840 33550 33087 34221 38438 35618 32363 32634 34334 33157 32153 37591 34927 39523 isocitric acid 365 470 469 486 451 482 521 340 426 561 384 628 311 328 455 313 356 322 601 460 378 437 449 546 698 312 691 465 359 452 332 584 468 386 470 379 729 492 494 567 286 373 419 446 393 370 388 358 430 500 370 404 643 370 614 329 398 429 494 363 428 541 473 501 489 467 400 673 466 360 689 338 525 1039 497 663 463 430 708 521 775 489 208 209 249 243 309 154 372 197 201 201 257 279 196 188 195 167 208 160 263 198 236 253 245 208 342 174 342 191 149 204 124 291 178 264 211 203 254 228 291 315 93 207 301 207 220 189 249 181 190 223 236 223 283 216 207 205 227 255 292 154 161 285 288 236 328 247 148 269 255 174 381 149 251 541 183 365 197 240 355 277 372 277 372 474 471 386 401 416 394 401 498 446 435 425 410 460 407 384 464 461 568 inosine 85 56 51 22 49 40 88 45 57 60 40 68 69 35 49 30 69 37 54 59 45 42 58 69 22 54 60 45 56 54 45 48 51 52 55 79 35 32 33 72 45 52 34 1439 34 84 72 70 36 49 54 40 77 84 86 62 66 25 64 40 36 38 52 47 69 41 50 49 51 34 101 43 49 37 50 85 27 41 60 53 43 93 427 76 94 71 106 157 141 212 351 193 249 138 158 91 90 57 64 70 416 51 41 257 676 77 65 54 33 166 47 54 125 61 212 372 383 159 41 75 119 181 65 140 59 195 79 75 206 29 50 993 143 42 48 163 237 103 186 465 713 40 77 54 457 93 282 47 93 555 71 130 232 60 188 224 34 271 58 88 40 56 47 103 113 39 60 50 48 67 72 136 78 76 104 77 76 112 27 71 83 57 68 indoxyl sulfate 113 43 72 50 94 111 114 71 158 139 81 114 97 56 89 90 41 102 103 70 216 108 113 208 148 49 105 69 50 92 46 75 73 52 160 69 175 99 133 102 40 149 115 117 72 119 121 71 104 86 128 62 178 164 147 100 71 111 135 41 67 80 112 70 93 92 219 63 49 63 75 80 71 306 102 63 63 118 110 225 172 109 171 121 106 140 200 160 158 98 357 371 223 157 286 151 169 211 174 270 480 131 967 204 240 222 618 143 451 259 246 192 386 277 124 64 322 189 1352 223 190 121 109 154 83 266 130 235 321 153 155 247 233 196 681 196 410 89 168 102 117 75 47 219 273 131 207 147 249 252 159 155 184 145 216 2077 1046 190 230 109 266 1346 600 250 105 128 90 118 72 143 108 101 106 95 92 70 86 69 99 102 78 127 76 indole-3-lactate 571 477 455 519 430 701 661 383 570 419 663 567 366 614 542 415 229 358 788 286 532 598 794 818 722 281 342 391 245 211 794 269 155 172 576 349 437 750 298 315 339 368 277 912 438 617 403 406 464 354 462 327 774 595 441 546 628 448 764 354 236 434 551 338 552 441 580 359 235 502 640 333 467 655 634 412 345 518 630 555 418 365 456 441 400 521 439 690 726 386 682 400 597 606 463 606 552 393 280 258 762 303 416 606 648 774 771 304 347 389 269 263 1028 325 179 213 481 338 627 943 309 370 349 265 282 709 457 700 388 447 506 441 403 319 866 516 484 452 719 519 521 336 238 466 558 363 506 331 486 344 246 438 725 303 675 593 715 409 454 500 772 470 518 477 516 458 462 474 484 454 501 537 436 532 401 511 471 472 509 477 470 516 504 indole-3-acetate 489 705 217 318 440 524 593 1314 502 703 186 617 876 768 644 660 264 476 585 918 545 471 952 996 648 774 200 395 562 918 543 389 192 246 402 704 448 341 490 695 2461 682 945 448 227 570 734 502 1190 842 547 359 611 1055 712 738 554 452 702 2297 323 437 521 528 583 287 1624 488 338 952 4009 686 976 327 1357 637 741 1744 673 1038 661 374 507 829 419 392 570 734 696 1443 694 852 234 681 918 804 826 750 394 534 707 1078 641 662 1305 799 759 669 175 421 668 1013 745 435 158 397 545 650 575 582 356 925 2364 784 1047 394 299 708 872 684 1485 856 542 443 611 1216 869 887 644 445 784 2370 391 500 519 787 944 427 1484 569 429 1164 4480 720 1157 402 1620 687 899 1712 1004 1316 876 623 854 677 786 607 625 658 685 666 568 813 569 672 638 629 640 612 667 648 731 hypoxanthine 229 234 77 678 128 366 313 122 282 262 211 154 153 261 84 559 698 399 536 290 519 290 337 212 365 277 420 286 567 288 311 322 331 179 221 251 971 323 590 310 269 142 268 387 255 369 185 293 515 1353 194 566 127 151 183 75 133 207 174 124 114 228 138 162 145 209 145 209 519 173 246 212 432 291 537 395 412 384 457 581 276 275 587 826 1029 931 588 922 795 352 411 532 264 456 620 761 153 1241 1087 899 1166 658 1034 453 618 765 686 1144 1051 1002 1599 639 542 769 1075 665 547 705 950 636 1073 632 1747 307 645 560 990 529 299 808 1069 5307 887 1208 1868 678 468 238 317 534 520 1422 1388 898 493 493 421 795 5356 772 1098 714 433 1978 601 422 658 855 689 868 342 898 791 754 249 375 287 211 258 244 254 227 466 288 333 267 233 305 301 226 350 281 333 hydroxylamine 1143 912 1291 1655 788 1534 1914 1639 2938 1546 2420 1640 1721 1031 1686 1327 2124 1638 1698 1263 1596 1272 968 2911 985 1646 2305 2748 889 1195 1569 1627 2161 942 440 1639 2201 1420 1785 1323 806 1314 1369 1138 799 1706 1582 1580 1112 1520 2378 1863 1722 1806 3268 1730 1009 581 1447 962 1468 2062 1688 1734 2385 1811 633 2302 2110 2230 1770 1503 2176 2326 1709 2870 1873 1495 2556 1764 940 1839 1386 1661 1967 2362 2233 1641 2134 1811 2883 2368 1940 1656 2375 3628 1304 1335 1992 1833 4167 1478 1820 2546 1017 2675 1896 1820 3230 2507 1660 2077 2472 2008 1941 1272 2104 2936 1627 1572 2168 2428 1273 966 299 1403 1491 2035 2285 2152 2013 1997 3122 2708 2677 2270 3080 1290 1305 1311 1700 1275 3248 2395 1850 1848 3199 3063 1424 3823 1977 2125 3087 2403 2744 2733 2798 4109 3181 1955 3008 3589 3987 2459 578 2915 2000 878 1107 1613 1801 1830 2001 1236 1327 814 1750 1793 1676 2503 2758 2418 3208 hydroxycarbamate NIST 236 255 259 450 398 301 479 406 591 309 483 299 489 359 383 356 550 469 540 424 362 644 232 842 452 595 698 656 380 371 509 371 537 241 624 684 568 439 409 281 189 231 377 300 220 380 327 390 358 417 540 380 374 553 605 375 233 275 398 264 493 619 443 337 511 660 223 532 481 469 489 480 568 539 461 824 466 404 724 610 496 491 149 308 396 482 474 362 401 345 576 405 271 267 478 745 404 315 409 370 726 409 302 639 248 730 492 516 706 609 407 407 485 431 439 228 493 872 572 436 360 416 175 222 96 303 253 331 348 361 398 324 457 467 426 324 594 297 211 249 319 252 540 527 374 307 522 332 223 474 418 344 447 300 355 205 342 630 448 287 420 427 410 376 93 800 221 245 349 535 459 536 590 577 603 191 289 425 374 456 725 377 613 histidine 10206 5187 7535 10099 9432 4935 11117 5143 10610 9676 3927 10243 9154 13893 5208 5278 7117 11391 10328 8427 11063 9269 3341 12420 6674 3685 4002 9579 5858 5822 14864 8885 5588 5293 8071 6643 2830 10330 9362 10842 13933 22211 9644 14802 9687 10788 15101 25299 17507 11148 9971 7243 13762 8949 16531 13119 7518 12548 15787 5496 3520 8113 3199 797 3258 2088 4043 3396 2836 3218 7915 3061 1931 3457 5605 6983 8737 8542 12219 14667 9892 4262 5119 8426 4755 6154 8929 2624 6184 6476 3406 6271 7206 5680 8144 6012 2891 4733 4273 17252 4921 20572 16390 14128 4048 6012 17825 9476 9406 20394 28835 10131 10815 9929 5508 10159 11306 10294 18531 13790 9457 9861 15662 22914 11938 12218 9099 23972 22658 26628 23017 22091 11189 17156 9011 24539 10223 6283 20298 15965 11022 19428 17151 10367 17325 2455 3814 3595 6664 4701 4283 4730 23150 13251 20883 8248 20804 15100 16447 6415 18333 13944 16470 7546 3063 5924 10055 9820 7886 6200 6860 1968 3453 12035 4794 3103 3144 3193 16971 2939 7866 6258 1310 hippuric acid 251 529 965 138 2307 114 104 245 94 122 483 259 509 376 82 1076 559 233 312 621 602 374 1788 227 2275 298 191 310 61 681 171 218 77 242 187 606 1594 102 811 1403 646 743 610 250 130 137 139 932 549 497 241 131 107 182 2904 505 632 461 948 155 839 647 393 473 425 1356 236 2037 167 1890 1950 881 206 1323 369 1182 271 241 193 117 984 1135 250 282 985 177 2741 121 701 262 157 247 528 304 435 400 62 1101 701 283 271 714 485 336 1757 184 2097 320 226 199 382 669 121 114 682 259 172 679 1606 87 374 1622 566 115 701 177 213 194 848 929 489 471 195 173 135 202 3260 365 575 502 935 149 895 234 287 8232 512 1711 53 2515 1844 2339 1847 843 112 1039 266 1044 262 189 160 110 947 1326 406 443 513 344 375 362 463 452 476 433 401 453 416 432 341 432 491 427 572 hexuronic acid 1002 634 690 774 1049 861 3158 663 1058 1030 1735 1017 889 1034 754 1605 823 274 830 568 3219 667 1145 7069 933 334 947 873 406 598 729 573 397 1497 610 671 2061 737 1139 570 543 707 610 772 869 715 769 462 630 880 885 802 744 664 1027 757 932 616 786 619 380 566 1109 1161 897 609 1018 1017 641 649 1333 1169 608 6277 994 1129 883 698 1051 2138 1136 831 1167 948 1108 906 1701 963 4401 782 1253 1335 2140 1136 1099 998 687 1896 1127 374 1055 692 4149 783 1388 7707 958 608 970 869 488 684 398 758 520 1949 771 390 2355 858 1211 795 787 805 605 874 1155 929 918 505 800 980 986 724 944 536 1194 782 956 733 914 576 454 527 794 901 1129 577 1067 972 755 610 1435 1157 581 5538 865 1078 625 778 1079 2343 1276 1113 1294 810 957 705 778 730 951 861 1093 870 885 1433 1258 1334 734 795 952 772 1449 hexitol 932 375 136 254 1278 397 259 635 955 589 159 2215 265 161 250 304 164 388 229 732 324 1117 345 389 541 537 2272 2711 188 127 2533 640 228 373 888 416 1317 1334 319 297 608 86 286 202 165 405 491 539 581 240 209 381 640 1255 592 303 534 344 1035 216 163 747 2539 8899 2169 488 1096 357 550 1214 203 298 1443 417 262 2026 259 316 651 241 1061 168 903 295 245 323 140 595 429 285 941 915 181 2455 314 49 364 85 479 200 707 1372 317 906 208 3208 424 457 3276 218 242 967 3919 959 367 416 995 435 1419 1671 340 115 810 563 970 277 139 111 674 874 527 234 321 331 842 1052 700 444 568 392 1146 180 195 817 3009 9147 2629 528 1108 447 562 1211 214 260 1393 427 252 1929 289 331 656 250 1120 290 529 559 566 130 59 708 376 572 494 423 354 426 527 567 451 489 565 282 701 heptadecanoic acid 1844 1364 1224 1810 1162 1205 1053 2200 1579 1515 1476 1519 1684 1161 1389 1400 1932 1063 1793 1331 999 1454 1272 1985 1204 1354 1445 1510 1102 1180 1549 2389 1770 1159 1685 1204 1055 1219 915 1428 1693 1391 1357 1180 1682 1235 1239 1803 1358 881 1457 1356 1070 900 1366 1232 1274 1550 1980 1373 2321 1301 1013 1452 1470 1466 1656 1609 1506 913 778 908 877 1518 1085 1317 679 1128 999 1040 921 2396 1986 1534 1231 2252 1301 1396 1428 2303 1616 1615 1422 2714 1590 2034 1670 1592 2173 1215 1858 1280 783 1353 1923 1295 984 911 1513 2079 894 1539 1395 2258 1671 1139 1211 1083 995 827 1103 1390 1547 1575 1660 1150 1910 1078 1427 1644 1444 847 1583 1265 1199 874 1218 1405 944 1616 1477 1376 1464 1103 769 1391 1342 1481 1604 1511 1445 917 736 839 715 1855 538 1045 650 1103 596 820 1005 2169 1003 1320 1507 3191 1501 1650 1319 1121 1207 844 1017 1355 1584 1276 1110 1363 1201 1115 1400 glycolic acid 1146 782 1050 1582 895 1205 1128 807 1047 866 1426 1039 1200 932 787 932 1210 773 945 680 572 994 768 911 776 467 610 806 727 925 678 1191 726 831 912 705 766 820 829 820 988 836 805 587 862 687 558 665 740 887 860 781 859 1361 867 700 703 718 630 1007 636 777 903 477 1000 742 722 838 1055 1089 701 982 1107 970 723 1263 710 1120 1304 748 648 993 727 568 698 723 745 870 955 563 725 506 898 752 596 820 533 414 662 452 1236 772 357 796 692 744 419 597 577 479 624 530 737 594 852 759 576 696 507 287 495 563 657 415 1013 351 690 522 482 625 554 584 191 584 570 724 936 419 405 462 520 628 419 597 581 566 645 562 534 686 211 801 599 389 616 348 495 908 653 825 663 461 213 697 891 897 751 694 929 1130 976 777 1218 1047 862 865 986 1040 693 1186 572 640 920 glycine 36406 24484 18953 15686 21515 19080 20533 10806 14379 14662 13581 75678 11507 20102 24522 17155 15157 10177 18261 12869 24330 31539 53168 17165 23708 16384 23570 20379 15741 14033 16616 15329 15065 34991 14025 16663 25575 18767 19299 37240 20806 21009 18195 13139 27372 18272 16435 16141 16549 16996 22063 12730 15973 16364 18564 26094 21490 41098 26302 26492 21438 21499 14204 8844 38870 30500 21820 22559 18711 16705 13800 13515 20444 21243 19470 21463 15280 25272 23881 14004 22743 15370 31931 18538 16968 13939 21038 15668 18572 9904 15369 12718 13053 73452 9831 16966 29963 19739 14490 8501 15906 13418 22126 29155 38659 16548 20963 12592 22557 18813 11929 12580 15363 15233 12424 26946 14200 15427 18764 17180 19094 22563 19309 22238 14786 10844 20331 16579 13810 14135 17037 15715 19572 15254 18389 13830 17405 34778 15207 29151 20874 22581 22954 18570 12184 7659 42420 31228 30305 18663 18392 15001 13086 22047 14149 15037 16251 18073 13361 27140 21133 14790 22711 14990 46873 21308 17808 17514 19265 16295 19593 18817 20387 18048 18186 26683 19000 16435 19490 22187 19209 18353 22693 glycerol-alpha-phosphate 109 154 163 228 117 138 193 109 125 138 154 159 114 150 157 144 63 26 259 115 79 158 202 109 121 133 131 131 122 133 108 65 106 175 112 76 96 136 124 108 156 116 82 61 211 127 115 89 106 119 126 95 82 149 128 148 79 124 121 223 152 172 402 325 656 594 178 334 575 560 177 137 166 99 92 49 142 171 172 95 65 126 208 231 336 227 347 225 316 213 234 182 147 226 192 286 156 343 256 218 338 143 100 184 319 106 111 195 112 44 217 146 104 109 97 231 166 130 122 148 81 136 261 113 167 103 353 170 151 112 185 144 89 343 269 65 154 232 127 203 124 338 246 228 132 859 1647 1212 507 905 1321 946 266 298 163 130 244 145 223 308 180 200 181 322 186 111 137 82 121 93 160 141 107 169 121 129 139 243 40 120 103 160 177 glycerol-3-galactoside 196 77 58 126 118 87 193 254 206 314 229 400 169 135 200 51 92 209 236 221 275 214 131 301 440 131 297 169 167 251 219 237 119 424 240 197 377 292 183 220 406 197 235 185 110 390 188 167 78 233 136 174 119 179 111 275 137 445 176 108 56 147 233 135 296 194 121 229 69 187 311 68 223 204 134 213 206 156 171 204 396 136 226 127 123 64 138 111 153 230 301 218 339 396 59 103 220 69 84 214 258 218 248 214 127 263 339 119 256 174 160 220 246 247 122 344 202 218 398 294 148 233 422 259 245 207 141 291 164 133 64 174 110 97 115 143 112 314 139 68 197 72 93 96 189 95 469 131 71 225 107 119 207 64 209 300 97 210 165 123 178 247 373 183 142 173 210 172 207 191 151 235 239 214 189 157 160 175 151 156 157 177 182 glycerol 21753 13625 23118 18504 13895 26441 25398 22397 20757 23308 14794 28858 36816 6139 13274 10555 40863 10762 31176 37142 6375 26600 22387 24637 24993 10509 66611 28760 16331 39994 14665 29544 61275 18213 16085 13802 9950 12359 22513 19177 16124 11854 37087 12137 28246 13233 11398 15911 15832 8934 27495 23135 14147 13433 25621 12530 14215 30342 20597 23728 19482 14044 19021 17291 26331 23918 13553 28646 15174 10768 12790 10462 14238 28491 6628 32422 11683 12291 14270 13766 46342 24275 13041 9727 18366 14527 9864 17350 18758 16008 13147 19177 9923 31043 24645 7512 9449 10537 38622 5849 21103 50991 4213 23041 16167 18549 21501 6444 57743 21091 14787 30824 10164 22386 51690 11343 10701 7217 7513 9544 16792 12842 16417 8185 31616 9125 20921 5866 8796 10543 14609 8771 22252 16827 12221 7678 21804 8129 11103 24220 15696 19406 16586 9388 15073 12370 28425 23176 10422 22286 11515 8122 8531 5358 8173 27889 5444 22300 9310 8659 10385 8643 31475 19831 18934 19820 19852 16093 19020 19969 19467 19930 20615 21082 19705 18113 18919 19037 19468 19131 21200 18707 26905 glyceric acid 1751 1261 916 1639 981 960 1588 1194 1484 1476 801 1590 1646 5045 1128 1525 820 889 1447 1912 1033 2398 1094 1671 1003 1378 697 1002 821 2488 816 1264 956 1737 976 1295 1210 1053 1269 708 1216 1328 1957 709 2274 1253 1288 1340 1482 823 904 1166 1051 1259 1114 1168 1117 1423 1232 983 1466 1747 1193 845 2852 1078 2601 1499 3971 2275 985 1912 3070 694 1634 2048 1591 1264 2086 1619 1610 1093 1346 1884 1169 1766 1123 1564 1481 1211 1222 1616 874 2270 1639 3161 1684 1608 1063 1000 3020 1781 1189 1673 1415 1606 1077 1496 783 840 1078 2192 1129 1839 1702 1319 1534 1153 1428 1549 1309 1291 2028 1372 2472 742 2014 1465 1481 1749 1239 1397 1395 1394 1194 1112 1064 1601 1062 1059 1448 1108 1756 1819 769 1105 3255 921 3489 1077 2176 1437 1071 1687 1233 634 1428 1134 1148 1680 1244 836 1659 1471 2135 1292 1585 1010 1093 1185 1733 1692 1765 1854 1818 2070 2171 2379 1092 1196 1330 1397 2474 glutamine 96065 74977 50962 70135 74129 79629 80204 70653 96195 82242 82004 91035 54656 117827 98415 43063 105253 53047 51659 97956 52188 132430 90486 83992 48574 31332 59175 113730 29382 76358 74761 98794 36184 84630 112325 75282 30547 53520 101091 171058 57722 100079 101288 68471 74284 112817 101802 114715 69142 55222 98244 54925 85064 86177 117444 84803 17324 24649 22014 9735 5506 6569 9148 11364 16443 4492 23031 7568 12671 5286 25620 2624 5842 5021 7083 5562 7927 90606 15506 16595 12108 79778 77652 79465 64820 61182 66313 62883 69597 68118 94134 80112 85521 75968 55662 100272 84099 48898 93034 54072 80579 99150 91072 144117 79214 95991 72217 85352 103215 113577 68077 87997 95992 119423 83073 73935 113987 117788 84221 96219 87790 149520 53581 90174 92398 67759 68943 103787 89232 107282 82024 80093 106105 54888 97969 93478 117458 70193 16306 21013 18071 17779 11498 21752 14658 11473 20508 15922 31133 23341 27001 17901 19425 5524 16691 12999 14692 21192 17427 81498 27205 31077 24411 72760 83712 48167 107067 81565 57548 57263 8571 6744 4828 12043 9660 71041 57274 59205 91314 13494 64078 60370 44600 glutamic acid 5242 4415 4743 5659 4548 3828 3817 4147 5496 11056 6372 1667 5061 4786 3112 8094 3106 5118 4960 3637 5265 1489 3439 4070 3362 6076 3978 3482 10283 3707 9823 2494 4910 2852 5188 5424 4515 2568 3638 2840 10285 6843 3257 6994 8104 3550 7535 4328 5578 4921 3267 6122 6236 2819 4213 3223 6946 3157 1899 7165 6874 4782 11332 9022 2070 2168 10602 3796 2897 2488 3888 6889 3039 7029 7400 2349 6885 6052 3010 4349 3883 4557 4719 3781 8693 8606 5012 4956 4413 3064 5568 10742 6686 2172 5839 5675 3471 12271 5129 5551 4925 3970 5246 2069 3216 5142 3067 7241 4513 3818 11615 3451 9392 2963 5298 2589 5215 4231 5338 3982 4433 3828 16258 7163 3948 6185 9599 4023 7311 4913 8771 6484 3882 13246 14345 4270 3754 3352 6323 2687 2940 13101 13514 4373 11030 10317 2836 3921 27168 3538 6080 4676 9227 20752 3715 7017 9545 3333 4555 9035 2268 5174 3884 7777 5102 4724 4969 4220 4306 4526 4809 3788 3900 5535 4744 5025 4972 5256 4651 4468 4950 4894 5527 glucose 264893 192006 133340 217614 183517 195599 315743 181964 265060 212761 185967 181100 249100 207962 212802 302238 249536 217561 276415 164617 307701 209055 205714 275924 155068 169812 207341 227596 141169 171878 275316 202306 218388 185841 242827 353269 211268 194220 248682 275045 112437 242190 164198 310807 187220 203432 249080 216902 205595 194192 237394 207267 91447 249029 267793 225756 229298 214003 267852 174638 141715 190430 290362 473655 175210 206151 19288 261887 198079 240324 201567 153015 271087 320485 276711 353884 220177 227152 219639 141346 155085 186814 244054 191867 147925 212312 188235 179564 320997 174076 263312 212146 204002 183302 214697 189361 196995 287212 244467 212617 251881 183499 283276 184269 184903 251477 136180 181035 186138 203454 147588 163883 257046 184104 211303 184900 232636 350118 199968 187755 244719 268063 96226 218997 160266 289594 178048 207646 248761 195839 211432 191205 221260 169200 105960 233447 278600 220496 220740 212702 262416 176339 202830 162745 283525 404959 189254 169658 25040 220042 171084 209244 194361 154766 239131 275690 246410 327194 202423 195010 207085 134393 157792 190446 212615 218477 235931 179542 196930 195553 213146 217704 239828 210682 206160 207192 202114 207274 203783 209598 228518 209285 237573 gluconic acid 126 50 50 96 79 88 89 71 128 93 101 150 56 196 84 118 121 142 181 160 448 131 76 171 213 127 173 134 76 192 121 123 110 97 123 131 320 108 148 181 97 157 139 219 85 140 170 159 83 243 157 106 91 138 158 74 72 48 49 40 48 108 61 65 91 101 111 90 40 58 85 59 81 97 72 75 61 61 115 718 53 156 125 131 63 144 75 104 119 58 116 83 190 165 73 152 127 109 160 134 152 147 402 167 111 122 220 100 218 142 53 163 178 94 86 107 90 118 369 107 209 209 105 181 153 244 32 140 180 138 96 281 163 134 146 112 90 128 64 78 74 24 65 74 26 27 59 41 81 44 50 68 41 35 77 91 40 53 36 154 81 2466 60 73 204 253 276 234 263 241 38 62 70 94 82 168 136 179 214 250 258 226 372 glucoheptulose 155 90 74 120 56 55 114 117 203 81 149 152 134 169 132 133 124 33 95 78 82 141 87 108 64 100 48 59 42 110 107 90 77 179 67 106 92 63 75 55 59 76 79 66 155 80 64 65 48 94 60 38 64 80 102 148 38 65 102 64 70 324 124 94 93 84 70 83 83 102 146 74 62 72 95 188 87 140 132 79 111 133 241 335 133 126 106 351 190 319 218 275 388 112 153 330 181 153 117 158 150 46 94 150 122 87 115 70 29 179 67 178 143 160 102 170 97 107 104 169 221 171 66 147 180 98 142 110 116 116 144 89 232 75 88 81 136 322 103 71 121 140 78 134 107 85 54 90 79 93 67 49 41 83 117 155 100 89 39 312 89 120 84 168 110 57 145 52 47 80 156 115 51 92 115 60 66 93 61 65 160 79 167 galactitol 236 275 137 218 243 194 760 129 211 193 257 150 398 231 188 289 94 103 324 202 124 113 155 293 112 162 304 167 204 19695 213 237 271 109 225 340 399 164 17993 765 1139 1487 17289 3688 197 896 1552 1504 1191 1793 1118 1004 2220 1576 1173 168 7499 1115 225 247 220 195 286 395 125 165 152 288 167 186 226 231 219 1082 336 367 250 298 204 166 265 168 98 315 206 139 328 171 746 78 151 101 331 191 369 229 102 340 143 116 386 367 236 138 227 341 124 166 241 182 153 245 192 200 252 237 122 382 116 205 167 889 1161 1534 18966 3563 448 1023 1593 1514 228 1831 1068 1420 2514 1503 1361 96 7289 1266 220 265 213 231 283 409 271 110 124 148 203 216 243 248 276 954 257 338 254 332 261 121 264 98 214 262 248 2412 2572 2647 289 221 276 243 212 243 196 286 234 268 615 266 308 galactinol 87 239 51 56 67 49 54 47 76 43 40 78 87 39 51 36 88 69 64 144 54 55 93 65 31 38 63 55 29 146 64 48 71 48 43 81 54 34 400 38 35 58 187 26 34 59 61 91 22 74 33 83 60 57 59 65 34 49 62 41 43 32 42 40 76 57 67 59 37 45 54 69 57 53 26 71 49 75 84 53 53 93 58 228 63 71 72 72 76 92 67 77 39 132 46 80 53 36 93 42 111 156 24 62 90 41 26 35 27 58 21 118 33 26 42 82 65 26 50 21 377 64 42 60 150 37 96 63 32 93 61 48 66 29 54 20 41 76 41 64 59 48 35 50 44 37 61 41 45 49 45 38 42 25 40 66 27 71 66 86 72 53 72 83 35 82 54 43 77 29 60 41 84 75 68 65 95 31 76 298 76 40 30 fumaric acid 124 121 138 129 158 163 148 151 150 197 98 208 180 105 96 132 209 144 130 145 77 160 136 140 159 125 90 113 75 112 141 97 90 246 110 107 148 131 160 224 93 115 159 151 179 125 130 179 167 139 139 176 222 99 147 145 170 170 212 177 278 239 172 160 215 159 213 165 174 126 160 165 186 146 130 231 134 146 180 142 119 192 176 243 267 243 274 239 217 192 152 328 190 219 204 190 139 272 225 267 250 521 130 326 239 482 183 211 237 156 183 233 204 201 163 237 157 188 212 183 247 213 167 177 556 251 256 177 228 233 228 196 218 532 303 246 209 153 190 223 274 250 350 310 250 229 313 273 478 214 245 247 263 257 407 296 161 299 225 178 299 264 328 231 128 125 177 137 157 219 231 183 142 163 154 215 135 163 201 253 283 151 185 fucose 444 412 641 691 614 547 1094 365 395 641 403 886 541 490 360 525 529 378 973 416 633 1004 686 1090 286 392 748 772 335 437 462 412 346 452 322 659 685 793 416 846 264 542 442 523 801 362 585 436 568 445 915 372 476 546 502 449 490 637 392 468 340 927 629 869 765 433 752 476 390 348 576 562 461 831 542 1144 478 1035 683 371 509 632 488 575 603 527 615 606 1023 442 574 578 491 808 540 536 371 597 584 331 1239 464 658 858 719 1092 381 507 884 826 434 366 313 433 496 441 570 845 591 823 680 733 288 540 384 579 1033 422 532 407 567 525 953 325 589 596 383 502 544 656 459 579 356 772 543 930 833 372 650 390 413 431 646 486 345 720 489 813 503 857 596 370 369 473 611 648 477 369 440 504 488 494 611 633 536 459 492 500 444 567 702 610 723 fructose 2825 2814 2383 2885 15651 2570 7131 1989 3355 2770 2291 3066 2891 5861 2626 7088 3931 10681 6288 1114 5285 438 4545 1397 427 663 953 180 431 2013 339 692 978 2058 778 11422 2733 675 5463 521 1077 428 1143 505 2820 270 361 353 622 564 389 1017 709 747 1783 3326 429 1678 702 923 785 575 46686 82080 22643 26029 1379 36415 31181 35972 1721 1008 903 239 1484 4581 4085 3516 947 278 3338 1585 6782 5161 5178 5050 22261 4653 13504 4195 5283 6557 4393 4803 5494 8125 5175 11650 7384 10982 6270 1299 4921 561 6444 1787 474 687 1064 356 628 1364 537 706 1327 3398 711 12710 2761 916 5694 946 760 526 1256 559 4600 1031 642 538 650 661 577 870 498 945 2324 5927 435 1102 911 768 818 688 6055 186309 35431 31318 1084 44024 32941 42642 2086 666 1078 757 1109 4223 3426 5669 596 282 3242 4972 22422 1447 1468 1148 1247 1240 1470 1538 1606 1470 1360 23908 23398 25114 1117 1338 1592 1481 19070 erythritol 1130 815 1257 942 1959 1700 1331 554 1101 2048 1870 2139 1847 1201 16513 1145 796 1046 1378 1053 404 1126 1068 1447 1292 1102 1864 1370 641 1182 800 1459 639 883 862 1521 22646 1533 1585 1410 809 1527 996 1483 1114 1198 1029 691 1124 1897 1312 1212 2131 1269 1948 17121 1380 1130 1425 952 697 1411 1433 1109 2366 1043 2434 1115 955 1301 1715 722 1578 5725 2704 2831 1253 1046 1665 2039 1491 780 1013 920 1334 1041 2128 1675 1374 560 1066 1926 2047 2221 1779 1052 16954 1173 994 1101 1756 1302 3019 1159 1156 1873 1513 1071 1629 1191 643 1078 968 1847 876 923 1053 1530 20959 1260 1619 1583 783 1385 1034 1353 1058 1307 1487 650 1121 1909 1316 1463 2143 1186 2162 17744 1287 1081 1576 875 741 1274 1424 1127 2474 901 2400 1017 902 1178 1751 1123 1331 4629 2169 2528 1074 998 1503 2636 1925 917 2094 2344 2157 1673 1930 1522 2065 2163 2474 2307 1198 1945 1945 2137 1802 1767 2215 1654 2148 epsilon-caprolactam 1119 493 568 275 1011 342 1090 812 453 1265 893 447 789 218 355 277 460 396 1714 334 229 209 786 948 745 1382 1341 1117 216 416 1114 732 385 1244 515 885 598 483 423 467 396 416 382 245 1182 449 381 654 703 812 822 436 1180 867 517 692 389 352 468 651 497 278 484 670 575 273 819 446 818 423 389 578 429 482 429 666 282 380 998 398 293 941 708 815 682 1553 1048 937 437 597 1689 794 1326 497 1588 1358 947 649 796 644 878 923 234 428 1376 760 396 360 626 514 282 1017 599 1072 330 544 577 563 459 534 489 486 315 408 634 516 325 602 388 697 785 291 595 355 422 708 967 936 390 524 520 332 421 616 366 283 440 352 376 552 897 347 872 342 622 587 374 882 447 729 463 911 393 1229 531 273 299 289 848 989 719 549 473 987 338 494 651 577 387 335 318 331 312 dodecanol 133 84 110 76 154 102 141 125 122 88 109 122 108 92 86 76 139 101 158 102 70 154 127 139 114 122 152 130 88 109 123 105 151 121 109 140 121 80 105 103 91 99 107 78 111 118 130 114 84 115 80 81 112 109 145 94 87 91 148 95 150 112 153 119 139 152 64 134 131 103 97 117 177 111 162 189 100 86 112 138 128 178 146 134 123 77 124 53 134 59 135 58 126 176 108 185 97 74 112 129 273 83 100 137 147 132 85 115 111 130 58 85 107 125 126 102 129 148 197 41 135 154 38 94 102 81 109 83 52 93 66 88 99 109 67 102 85 191 66 87 115 57 121 181 122 89 118 96 83 118 102 103 77 105 153 165 87 211 138 146 111 159 127 103 78 93 97 81 73 98 112 120 118 117 124 131 80 134 140 438 190 83 146 diglycerol 453 588 241 566 563 471 775 455 415 300 367 508 423 622 575 514 496 790 781 455 900 516 574 515 283 399 757 442 414 262 598 174 357 630 378 1074 338 267 308 929 353 444 407 358 731 269 421 408 447 207 462 391 833 425 462 535 385 500 370 601 432 674 1178 998 2003 1732 554 1279 1646 1473 578 471 387 322 569 557 400 348 688 1147 472 540 509 759 1040 825 869 809 777 745 346 546 653 968 389 482 302 952 343 410 908 408 333 510 881 426 341 654 579 445 673 355 402 333 448 593 387 413 667 285 542 371 752 360 312 377 1250 470 401 470 555 434 541 1081 780 478 454 786 371 740 550 951 787 524 656 2105 4037 3176 1517 2243 3262 2492 709 807 496 185 339 324 480 592 606 391 617 697 436 503 175 193 195 373 371 562 613 508 542 458 583 546 289 624 586 556 755 deoxypentitol 240 194 265 278 280 183 179 175 216 499 341 87 195 25 157 321 171 251 333 215 258 157 131 207 153 257 206 217 470 196 470 145 234 181 229 268 114 192 233 105 431 331 227 325 348 265 355 225 264 244 183 270 379 176 206 171 232 6 148 258 272 140 472 304 134 112 440 194 165 107 24 309 189 308 312 170 125 250 216 278 217 202 237 233 440 397 65 228 225 164 237 423 349 146 243 312 154 513 277 64 340 155 238 215 111 287 177 42 239 144 464 168 186 194 278 146 275 160 134 235 285 150 661 367 168 310 383 159 364 244 356 318 246 545 574 240 242 198 278 67 195 555 513 202 133 386 161 164 1207 197 272 237 272 816 232 477 371 204 96 431 172 327 235 352 240 233 244 191 259 228 187 199 195 269 212 184 228 284 268 228 284 262 287 dehydroascorbic acid 475 302 576 405 848 504 373 376 424 458 314 408 453 596 273 111 346 222 840 384 152 583 334 847 400 480 385 399 265 431 438 290 469 215 425 468 573 129 405 731 291 408 374 133 271 611 464 462 513 490 319 351 332 313 391 311 140 421 479 692 545 362 418 190 389 433 347 571 610 338 414 584 412 332 288 645 437 416 507 459 218 376 428 317 549 449 1012 463 396 420 637 506 267 437 353 565 247 132 400 1451 2330 1270 89 2321 372 1210 323 641 419 1227 588 2134 480 1121 1178 248 1323 5440 885 643 594 1244 607 2056 1386 321 288 1138 1416 947 586 404 471 372 593 913 1049 284 179 497 462 649 465 294 304 909 362 359 278 447 550 339 381 462 351 226 214 667 380 433 422 512 255 492 391 427 389 351 389 347 429 413 526 419 382 373 415 360 369 558 539 417 514 cystine 7945 5891 6242 7313 8047 6245 9248 6771 8381 10400 8864 10183 7373 2289 7412 4726 7433 6632 9784 10844 8009 11266 9714 17917 8655 7926 14274 12951 5241 9808 13885 15643 7853 6033 11876 13314 11124 7929 11028 14803 10053 18088 11459 11386 4591 8335 13752 9976 6782 8333 9567 8138 6277 4518 7472 8488 10127 7468 7611 5545 3269 5567 7502 8024 9685 6472 2598 10721 6785 4969 10269 861 5451 6713 4423 12956 7308 7659 8417 13550 6150 9554 7189 6409 6809 8027 9243 5931 9000 6562 7583 9913 9318 10900 6528 3680 7461 4711 5439 6103 14176 10147 8876 14544 9713 18156 9058 11026 16218 12276 8267 11848 13689 17279 8689 6542 10841 15435 21590 8680 11116 17034 11321 18847 12616 9852 5475 9246 13364 9626 7469 9445 9327 8230 9164 4979 8684 7607 9511 7435 7542 6234 5570 6459 8569 6973 11556 8518 3299 11919 9036 5166 10299 5664 6609 10145 7614 15050 9599 8772 10861 15905 8318 11072 7953 8534 9406 7738 8616 8184 8483 7567 596 8563 8415 7318 7004 6767 9497 6994 9733 8492 6656 cysteine-glycine 145 174 203 182 98 214 188 88 149 92 125 191 108 195 118 201 237 95 535 196 134 193 149 108 153 257 219 222 176 153 131 148 164 94 205 143 103 125 233 385 412 271 147 118 120 177 213 163 325 293 206 211 334 161 195 158 160 231 116 264 397 140 134 115 266 222 222 141 255 170 158 170 94 89 79 94 144 154 225 91 238 160 354 258 237 278 215 236 315 133 316 136 207 225 197 194 178 136 234 98 203 86 98 198 143 123 215 221 145 244 189 155 130 169 187 137 228 251 175 285 302 273 346 481 90 179 108 355 367 181 304 205 303 203 208 195 234 121 191 232 146 153 178 236 106 187 269 268 119 208 211 150 131 45 66 77 38 54 115 156 98 53 140 109 190 199 352 180 220 273 228 173 50 213 144 144 175 197 233 95 220 221 186 cysteine 2988 855 1102 770 688 841 1435 455 629 388 565 524 528 734 581 800 891 839 3587 1062 533 1139 761 527 1138 1017 896 1027 1484 1112 944 1130 689 445 1201 1296 989 804 1237 3718 2105 1844 1489 1035 672 1208 1093 1002 1063 1487 999 1201 2204 1045 1795 560 1216 1671 964 1294 981 2230 635 595 450 750 523 883 972 2047 538 351 273 243 842 397 640 533 948 417 838 331 1047 1486 1283 1675 1571 1833 1900 1135 1517 1293 1498 1568 1164 804 1239 940 1868 1409 1536 1615 510 1707 1214 996 1786 1825 1681 2161 1887 2152 1920 2117 1752 890 2879 2594 1883 2595 3032 2639 2142 3627 1225 1843 1181 3415 2256 1551 1525 2345 2096 1438 2129 1757 2309 1534 1566 2277 1289 1333 765 1316 985 1175 2147 1858 679 1655 1735 1113 1092 428 393 391 1634 755 946 1427 1221 532 915 1608 878 1207 1099 1282 2172 1779 572 712 185 983 581 631 1078 1292 1224 940 1438 1550 1399 creatinine 7651 4564 2951 3127 3890 2944 3891 5934 5438 3362 5931 9823 2889 2811 5405 4327 5640 3139 2313 4348 2187 1521 11593 3656 3809 1703 1760 1889 1738 2368 1280 1368 1378 3485 1971 1745 2528 1840 3888 4850 7001 5965 6637 4339 6850 3566 5125 2966 2858 3166 2999 4053 3314 3834 1425 6624 6057 3390 12118 3919 2319 413 2564 2625 2770 1925 4782 1661 945 1703 2412 1129 1223 4386 840 2288 1446 5973 669 2509 1374 4520 9557 7851 5588 6300 8766 6885 7273 16374 10405 8800 14659 14080 8435 5547 10262 7730 7413 7105 3940 4275 9143 7010 7893 2551 13206 5299 7080 6304 11356 7306 8292 5953 6294 4704 8409 6543 11649 8233 6135 7055 10225 9111 2648 8598 10154 8033 9224 10743 7416 6871 7667 9277 8597 11324 7369 12106 9075 5996 15528 7020 4925 3939 6735 4963 8508 6249 7776 5185 3567 7554 3741 4146 4476 10481 4312 7096 3994 10753 4075 10031 5220 9221 8148 1152 3936 4312 3695 2776 2592 2509 868 1299 1177 5385 3616 2877 5325 2257 914 2160 1390 conduritol-beta-epoxide 99 70 120 74 78 42 91 71 150 247 63 128 68 75 109 111 944 78 226 119 87 93 43 203 381 837 84 69 72 140 80 70 73 119 114 2568 636 791 67 54 1518 93 126 89 55 132 73 74 34 273 78 81 35 105 108 86 2397 154 2052 48 123 990 87 213 59 154 33 112 70 90 212 61 76 136 72 1936 52 101 324 91 573 75 66 50 125 95 59 65 48 71 90 303 79 59 71 81 67 127 1053 88 288 111 80 163 63 179 329 812 77 55 83 155 75 75 46 70 52 2944 601 907 77 85 1396 69 125 97 91 109 105 101 77 251 83 50 63 111 102 102 2493 164 2056 47 99 965 71 146 98 88 79 133 61 109 218 57 59 143 40 1783 84 124 362 38 586 73 326 228 228 191 160 225 209 220 253 225 308 201 203 215 191 195 272 214 272 citrulline 810 555 201 523 771 662 1263 877 1000 1300 1099 778 912 675 805 485 357 560 602 894 212 2054 611 1077 892 519 456 790 440 707 840 779 253 677 1156 524 396 592 868 1009 419 676 757 402 488 1060 683 953 486 535 654 340 603 723 937 855 628 609 719 356 396 304 362 451 651 281 299 426 400 403 564 246 488 543 418 461 357 1308 1110 581 458 686 889 843 496 850 1012 665 1278 1206 1359 1417 1466 840 1101 1041 1004 834 541 671 1356 1273 757 2348 737 1517 1209 1100 828 890 752 1060 902 1253 867 709 1439 1040 871 1077 1141 1136 642 737 1474 478 666 1145 728 1076 794 798 806 531 949 972 1476 1163 1004 794 863 856 786 525 627 532 807 698 360 919 802 952 770 1572 2403 4671 2484 1975 1147 1341 2270 1300 1162 850 584 430 571 645 521 537 420 383 387 539 458 710 633 732 627 342 453 660 468 citric acid 20061 19690 15916 22100 17572 18544 27197 15000 20296 19120 15307 21025 15133 16573 16949 10555 14552 9739 26812 19018 9455 20502 16693 20024 18412 13030 26732 21676 13671 20311 15858 23826 18358 22070 19841 20118 18465 14882 18654 29465 6517 13786 18907 18123 12360 13889 14918 19501 18023 17153 20652 13676 21891 14857 18550 18213 16104 21582 17582 13835 15812 24622 17338 18901 21375 22217 12844 34492 26787 14669 27344 10295 16428 30194 15219 27657 17549 16669 36661 14939 28789 19573 10616 13437 11383 14451 13401 10483 15944 9672 12144 10511 8706 13067 8902 9682 10196 6220 9674 5323 16193 9574 5406 12720 10057 11575 9261 6887 14727 11893 9050 11290 7810 14211 9323 13453 9259 10931 9501 9300 10784 18652 3842 8548 12513 10921 6849 8554 8805 12431 10351 10543 13064 8053 13519 8657 11421 10905 9906 14689 12866 8983 9827 14178 10585 10181 14288 14040 7754 17852 17560 7990 16959 6308 8689 16933 8309 15715 10516 8874 20312 9679 16635 12702 17900 19508 19651 15262 16657 16354 17311 17166 20330 18546 17910 17743 17417 18635 17097 17353 20813 18672 22167 cholesterol 146816 157261 127929 113778 134322 95570 185827 92824 116435 70283 81586 128378 99628 90202 146248 88747 116450 104730 129777 93208 83017 101026 156190 127689 80612 131951 105291 102517 126330 78241 95701 79958 145600 103216 97785 102768 88966 70254 106616 96724 87092 97973 99655 95258 142451 93315 91298 86533 95509 75651 122413 79654 68009 83287 93768 149252 75173 73050 103771 127490 103802 89305 101206 126891 120625 147706 82142 118514 105988 137488 66311 62705 64534 64925 68456 68554 49787 160085 87679 63059 54037 148956 109965 86709 88420 103196 123704 86557 133146 103782 113593 72096 68335 129760 89738 96986 104019 77053 101331 81909 94027 85128 61111 78519 114479 95874 63444 75517 72681 72032 80302 79332 81934 70951 75191 88436 77051 87710 46376 59612 103720 83889 65806 89611 83418 76487 107328 89774 88582 62818 64128 57942 88794 63404 48787 58779 75062 110764 55354 60142 76909 60325 74071 69737 81930 90253 96382 74995 65763 91781 70419 66834 50733 43388 46657 49334 44545 64775 43471 107124 52073 49365 52241 116224 41857 152746 97699 121238 155515 129767 96740 169922 93848 66350 78199 44350 47743 45565 152111 147700 172907 161542 92546 cellobiose 186 72 118 116 71 80 118 201 116 803 420 441 117 100 72 127 69 398 176 78 1195 109 115 388 127 160 238 151 141 75 143 142 69 133 132 96 462 241 401 152 70 226 105 221 240 230 214 93 89 127 129 107 197 113 192 116 102 69 151 82 112 130 552 323 155 113 215 101 95 127 567 130 133 1038 963 177 96 726 222 225 163 116 174 111 152 139 140 74 108 50 89 709 388 204 99 134 97 114 180 441 194 92 1157 85 99 274 78 140 88 123 126 97 252 145 99 177 60 158 518 217 477 265 127 253 59 269 312 257 241 69 98 145 164 165 189 98 178 108 110 87 175 98 110 151 481 291 145 119 154 57 115 123 552 133 105 977 820 293 118 709 190 257 213 52 157 159 212 162 197 138 183 224 214 187 180 187 136 172 152 189 197 176 209 caprylic acid 599 507 507 568 492 747 1021 508 959 477 897 588 1411 352 677 475 813 496 496 500 574 537 625 527 442 440 511 545 286 1614 528 1580 756 465 852 736 558 1998 479 519 367 389 546 333 431 582 421 765 528 444 660 644 520 1125 892 579 479 529 626 403 558 586 692 534 650 805 567 668 811 660 467 560 619 584 1003 932 679 539 574 623 715 491 558 429 547 604 553 459 1373 704 632 738 381 733 600 614 620 502 658 416 995 739 402 696 501 476 468 383 419 481 584 477 798 641 894 485 612 2671 753 1235 571 595 448 350 652 461 865 418 449 583 540 571 749 463 458 447 735 564 397 720 526 443 579 407 422 439 829 696 428 778 788 533 488 572 477 406 466 775 755 534 703 574 876 581 559 411 481 400 565 728 428 491 571 590 612 485 557 543 474 556 459 465 425 capric acid 246 213 200 306 213 332 380 326 225 109 191 234 304 164 294 175 278 219 304 368 218 348 336 201 278 293 226 300 231 366 204 374 443 169 343 233 262 282 253 195 247 283 373 188 250 234 231 266 253 154 242 226 178 293 304 280 300 436 160 201 369 312 209 199 229 215 138 210 240 101 161 217 173 180 242 317 283 183 346 341 486 195 288 253 246 353 246 253 531 265 176 272 164 349 391 228 343 197 296 187 265 460 47 333 295 257 231 120 194 267 98 250 218 342 308 173 228 332 295 162 299 344 208 142 355 202 338 227 255 201 206 261 282 256 204 158 136 108 124 348 286 206 242 192 146 173 264 242 231 220 274 158 157 154 98 136 123 300 192 233 336 261 375 295 223 366 207 208 233 249 135 234 303 256 291 193 211 172 304 321 371 215 265 butyrolactam NIST 186 75 96 77 143 85 73 634 131 97 126 71 171 96 61 95 252 177 165 137 70 110 157 366 96 134 119 148 113 148 135 371 943 132 161 126 115 127 132 108 49 120 89 114 82 64 90 405 84 50 159 134 136 170 158 106 96 102 457 128 98 113 88 100 167 106 794 394 106 97 84 151 192 505 190 151 151 156 272 1041 146 76 198 198 166 259 234 176 109 618 206 231 293 106 208 306 199 194 464 342 352 463 136 240 193 514 189 231 242 373 302 301 240 343 1074 164 304 163 159 188 338 380 393 241 353 195 186 235 178 374 383 209 284 189 272 164 361 182 272 362 339 297 379 470 320 173 272 155 734 261 282 149 328 254 258 328 289 444 329 365 451 1120 304 131 209 123 104 39 124 140 127 88 109 286 124 79 62 108 94 798 200 111 144 butane-2,3-diol NIST 156 133 134 181 208 147 149 136 159 147 160 324 166 137 162 132 238 374 2808 373 739 1130 178 588 227 277 214 218 335 382 159 542 396 184 370 289 377 363 274 407 655 398 303 82 84 592 400 199 268 157 216 226 692 797 524 144 914 148 220 79 149 315 105 74 103 132 152 79 61 75 540 88 571 88 197 964 276 172 680 78 657 162 162 273 138 183 185 179 186 97 74 149 179 214 162 222 129 95 117 281 3374 1499 917 1246 159 483 218 270 319 192 339 624 201 436 517 150 457 243 548 545 326 360 631 613 635 112 231 659 424 80 293 164 258 131 434 759 501 234 769 226 279 158 249 333 355 76 115 67 238 69 93 60 364 57 705 76 112 680 138 216 200 152 744 277 145 237 654 289 281 313 563 395 452 466 396 125 219 214 289 307 264 272 179 beta-alanine 289 368 323 184 313 243 281 396 298 323 665 355 143 214 297 527 213 697 113 312 228 120 216 310 707 990 414 265 1420 344 237 273 236 221 256 230 678 388 195 231 439 335 394 161 261 270 284 224 225 311 232 480 247 386 319 322 430 156 238 393 268 342 219 195 416 290 324 176 257 399 160 467 513 573 251 379 281 222 438 227 303 317 301 428 364 226 464 236 318 458 346 297 583 407 338 397 277 696 264 937 401 468 288 419 376 288 867 1281 512 306 2694 525 328 413 297 193 429 377 1031 548 257 339 587 211 420 277 413 423 391 288 296 406 318 705 439 460 255 410 617 246 220 392 382 525 258 224 536 333 405 315 225 512 303 644 549 652 283 534 439 359 982 187 401 292 269 421 357 247 275 324 297 289 295 420 290 190 329 246 317 348 431 388 379 benzoic acid 2051 1833 1616 2240 2034 2539 2097 1791 3090 1519 1868 2211 2342 1533 2187 1633 2605 1414 1831 1636 1747 2115 2028 2298 1457 1633 1737 1727 1430 2046 1692 1936 2097 1711 1839 1895 1752 2342 1750 1646 1172 1436 1829 1534 1740 1898 1684 1915 1350 1513 1895 1641 1584 2443 2531 1741 1762 1444 2043 1422 1429 2292 2812 1990 2620 2752 1399 2947 2402 2645 1702 1891 2091 1921 2099 2225 1655 2302 2195 2353 1563 1815 2282 1623 1633 1988 2232 1538 2508 2116 2154 1853 1528 2658 1910 2016 1827 1427 2072 1050 2420 2037 1087 2336 2200 1480 1413 1401 1436 1441 1315 1294 1740 1327 1802 1728 1248 2006 1695 1549 1726 2116 1378 1352 1851 1171 3216 1318 1489 1423 1360 1830 2056 1644 1740 1372 2129 1847 1515 1553 1706 1486 1641 1672 1387 1779 2970 2558 1600 2704 2330 2458 1492 1408 1268 1146 1315 1943 1359 1928 1728 1882 1586 1982 2131 2843 1670 1541 1550 2037 1547 1823 2237 1911 1856 2024 2052 2449 1693 2974 2507 1860 2933 behenic acid 404 442 243 333 437 289 392 358 319 362 262 553 384 352 397 447 529 311 672 294 277 491 431 2960 415 404 425 449 285 258 364 536 437 528 507 380 394 337 252 444 391 436 303 259 311 280 323 295 308 263 461 277 300 405 356 259 224 313 419 254 634 365 451 256 477 488 351 451 380 321 599 291 343 279 395 485 262 455 356 277 235 412 477 385 326 432 241 279 482 246 433 178 326 749 272 435 410 327 458 264 888 320 356 372 606 5061 255 490 324 329 312 293 246 331 333 425 295 350 222 193 460 398 183 271 372 255 317 255 876 274 285 182 340 256 275 337 303 354 250 289 267 194 294 571 175 183 348 7788 239 291 217 302 324 246 296 372 277 394 280 408 257 245 271 425 396 312 479 629 513 473 412 403 345 266 264 330 402 397 382 425 418 417 437 azelaic acid 74 67 43 74 53 52 121 56 94 68 55 50 61 24 75 65 74 76 96 58 72 53 70 109 35 66 64 31 78 25 64 55 70 60 89 83 79 37 102 71 75 67 59 42 56 99 42 54 71 53 104 57 73 77 69 31 77 33 96 73 67 59 79 33 86 67 61 65 45 66 44 65 87 68 36 107 55 86 95 32 88 69 117 250 164 285 209 179 91 87 106 47 64 199 136 182 83 283 148 86 143 140 203 105 150 111 156 158 251 108 379 142 130 176 188 110 101 49 97 92 117 187 573 60 157 194 251 227 62 69 222 223 117 153 189 160 111 104 106 165 110 170 169 130 54 318 177 102 1270 374 250 260 64 38 153 118 259 86 132 40 128 154 137 64 74 64 55 70 52 52 98 57 51 87 77 65 52 109 74 81 81 44 76 aspartic acid 542 606 832 611 523 410 523 455 396 503 994 498 377 692 278 833 558 664 1365 356 810 551 288 746 661 1190 813 975 1913 354 684 442 590 660 675 701 736 634 770 575 1172 614 397 522 710 420 424 488 598 449 1159 669 601 509 509 274 460 368 497 1248 571 466 666 535 455 448 836 787 598 493 454 1126 657 443 994 414 1496 1021 641 677 663 609 940 2147 5528 3550 1656 1764 1145 802 1038 830 821 955 1411 3675 944 5074 3493 1595 1952 1596 3433 883 1177 2263 1202 4571 3596 1798 4845 1837 1463 2242 2663 1145 1092 2130 3182 2776 3204 1487 6724 1017 1735 965 2336 1564 1049 1379 5142 3227 1632 6435 6157 1477 874 938 924 617 1254 8567 8745 1566 1460 1595 1096 3283 12869 1619 4630 1846 1215 18581 1506 1321 4210 950 2249 4027 1190 2286 2866 2240 566 599 586 543 602 631 855 641 563 800 694 644 900 632 629 808 870 702 1031 asparagine 1209 835 887 1153 1427 1334 1442 1619 1217 971 995 1496 689 1288 1185 914 1098 873 656 1407 640 1461 1427 878 1082 580 797 1080 715 1054 877 1083 361 1781 1045 925 706 903 1281 1731 818 1247 1430 733 1203 1098 1227 1402 812 860 985 932 955 1137 959 1484 1007 977 1070 610 605 617 623 693 776 847 662 761 871 677 1077 416 714 671 629 630 1492 915 1111 622 736 1056 1443 1953 2027 1671 1631 2111 2254 3100 1572 1395 2001 1543 1285 1956 2195 1943 1513 1336 1362 2126 1413 2625 1706 1403 1809 1358 1418 1392 1951 2146 1532 1805 1171 2192 1660 1503 1687 2363 1928 2113 1572 1510 2300 1163 1900 1723 1355 1989 1619 1708 1452 1819 2046 1707 1343 1952 1424 1357 1497 1631 1635 1137 1138 861 2105 1725 2088 1859 2099 1980 1320 1879 1219 1061 1513 987 1310 1803 1471 892 1554 1788 1436 826 1091 905 940 629 726 680 490 892 751 1123 883 803 1073 704 1522 1062 889 arachidonic acid 631 707 286 690 346 550 305 797 414 388 346 494 639 428 352 173 627 234 373 335 120 362 717 404 368 217 473 563 172 234 325 463 630 351 341 263 266 148 296 364 230 303 338 269 682 198 473 449 417 199 528 391 300 218 316 447 337 841 638 324 644 568 1146 854 1614 1541 328 1526 2638 1131 212 379 247 689 312 518 72 423 253 301 479 590 549 756 1155 829 749 1026 576 1094 654 481 472 753 799 672 407 393 908 154 440 387 316 411 942 512 334 327 751 615 547 329 448 632 942 423 353 320 303 315 276 453 474 406 326 232 1642 241 434 604 619 211 633 1002 811 277 385 629 338 835 564 593 720 609 248 1195 2130 2069 1186 2431 3595 1293 250 879 257 751 359 553 463 926 263 432 599 1398 574 306 315 319 300 344 526 345 472 430 283 599 652 627 433 669 436 445 746 arachidic acid 3862 2995 2802 3021 2638 2164 1213 2532 2930 2230 2189 3571 2307 2738 2189 2925 3927 2294 4547 2623 1326 4111 3198 4905 3156 3160 2353 2839 2330 2051 2498 3170 2429 1860 1091 3062 1019 1513 2258 4891 715 2370 2442 2352 2417 3107 1025 2548 3369 1896 2742 2371 1185 2030 1408 2291 2875 3174 2557 2254 3056 2696 1326 2619 3161 2890 2771 2404 2409 1775 2806 1879 1652 2033 2204 1487 1433 2696 2346 1751 1566 4101 1524 924 733 1759 1059 624 1602 1157 1091 691 823 1943 791 744 947 999 1857 1346 1606 1022 664 1306 1790 1303 688 1057 1104 1611 859 1134 798 1052 994 1022 810 703 849 604 948 1113 682 1447 1263 822 1263 721 1787 1062 1101 712 1146 608 883 677 928 1007 492 735 1045 866 885 1432 541 736 871 13395 1130 737 660 596 668 691 664 1722 405 922 454 1163 636 529 549 1031 2487 1745 3425 5241 3214 4066 3040 2531 2334 1813 1879 2650 3797 2982 1870 1567 1583 977 734 arabitol 175 142 170 364 1640 256 524 372 167 241 220 487 466 275 348 218 223 36 217 240 439 190 1454 1021 366 215 828 1493 615 206 94 217 369 305 112 486 2133 170 324 260 187 293 188 142 400 137 366 153 383 359 1472 134 283 366 453 351 192 1252 284 293 257 1450 222 216 591 128 463 87 112 365 163 174 398 1853 261 278 927 579 898 302 400 140 162 140 216 368 1976 266 571 336 116 246 218 609 364 240 358 205 46 235 414 237 472 356 1741 989 350 160 719 1425 527 220 136 156 308 243 124 589 2036 200 262 316 114 266 211 169 361 145 370 262 327 354 1150 117 249 309 457 353 195 1067 244 259 310 976 157 220 530 99 386 105 110 280 170 149 348 1636 218 310 626 515 888 301 486 140 422 421 400 306 315 365 447 354 412 515 376 345 425 391 348 552 426 400 487 aminomalonate 686 1085 1235 1199 1689 1202 1467 912 1142 1302 1204 1961 1065 2730 2062 1363 1027 894 2247 1829 1809 5166 1076 2009 2760 1464 2198 2607 1302 2069 2081 1883 1320 925 1433 2254 2072 2058 1043 1545 841 982 1187 1009 763 1149 1085 1147 1413 1350 1533 991 1096 1406 1387 1585 702 1609 1017 957 1480 2073 863 514 3700 3201 832 1778 1376 1167 1548 998 1806 1744 1660 2245 1417 1407 2463 1011 2163 853 622 1235 1176 965 1567 1273 1260 865 1058 902 696 1361 904 1152 1856 1525 1009 752 1269 1627 1498 3161 1105 1693 1980 1454 1784 1896 1156 1515 1512 1606 1368 792 1444 1748 1775 2036 965 1527 836 1112 882 761 724 1045 919 978 1169 984 1138 971 1234 792 1174 1548 538 1066 822 948 1128 1372 600 410 1935 1560 1225 878 1178 783 786 1152 741 2266 660 1349 642 1302 1139 679 1135 710 547 1823 924 1236 1633 1784 1464 1671 1711 2033 1860 940 1147 1346 1497 2251 2775 2075 1734 alpha-ketoglutarate 177 194 292 292 241 269 400 176 203 230 171 312 185 202 136 230 203 386 516 311 135 666 178 522 291 274 508 390 479 320 297 292 334 193 305 386 352 219 255 350 398 307 294 358 363 254 269 397 405 219 227 431 260 344 425 181 176 289 267 413 498 292 163 197 145 150 603 127 171 150 283 1098 407 356 416 453 252 210 520 307 427 194 83 73 41 75 82 90 200 47 106 60 90 102 94 86 46 50 142 248 329 201 146 263 63 256 138 128 315 144 253 191 230 110 160 63 135 271 169 139 160 154 79 140 151 274 184 128 93 69 83 109 104 178 155 168 125 91 43 78 133 112 110 71 276 77 119 51 236 65 59 80 208 780 258 169 123 400 114 79 161 180 131 120 183 385 382 266 300 317 337 352 410 320 348 201 116 176 314 376 476 339 260 alloxanoic acid NIST 56 79 99 106 113 99 147 71 126 139 116 65 147 84 105 73 86 153 155 108 176 350 90 216 218 175 361 279 205 85 322 263 198 94 295 275 355 208 113 87 69 76 58 76 64 139 104 259 123 139 188 114 117 92 267 78 58 33 58 93 109 497 128 90 162 247 75 207 256 177 143 237 484 412 444 471 258 95 476 263 272 119 54 40 38 79 109 28 48 48 52 43 55 95 45 63 70 51 103 41 115 27 34 62 68 49 52 74 34 49 24 36 34 60 53 106 55 62 27 80 85 58 40 43 44 43 54 55 28 37 40 19 81 37 45 38 39 51 30 61 47 31 40 25 43 40 63 36 45 96 46 41 51 33 63 73 46 40 46 27 29 63 48 85 49 616 60 76 93 135 79 106 579 261 345 87 116 177 86 279 527 231 526 alanine 201035 236310 244132 166642 216890 321004 126898 150113 203825 208023 113683 193548 149453 218332 185735 211497 99474 190781 148342 228855 336991 144656 285914 82653 238858 214850 279729 239360 203213 226479 228355 199911 134116 231540 186333 191977 209897 199281 218774 180613 153444 254081 227484 212762 239741 159885 251794 169591 155820 184284 229418 218316 156079 203864 174790 174886 148370 257255 133491 215961 113302 241470 204091 98686 161209 153942 147058 148254 184773 181025 225601 164400 204491 131818 187363 170193 208126 181758 242822 76301 234940 177496 212584 289683 269239 192481 261875 318848 137549 178335 247176 235303 132439 205235 184178 240165 209079 250579 122666 203008 181967 285985 385736 177438 316559 115214 247523 254814 291428 264836 233918 253718 243909 225417 165341 252657 212599 242244 242695 236917 273015 213179 173462 276437 257714 233739 257699 179051 253192 178082 200296 209750 252934 265377 183649 231753 207437 231173 185003 299566 160694 251809 147494 287157 249867 111316 173087 201718 206370 154170 219231 226992 252330 242221 223770 154284 218831 207624 244786 206176 272301 100009 244848 218378 211620 157676 157590 158687 185889 173426 173558 171200 168108 218836 189957 204905 204953 207946 189841 143290 143447 176510 167050 adenosine-5-monophosphate 102 1061 631 225 88 231 361 65 72 52 215 91 62 219 21 490 311 210 1007 68 385 134 51 145 313 687 502 173 921 71 174 152 657 289 73 196 324 99 148 164 280 53 72 76 731 93 79 125 358 184 194 301 414 245 75 62 314 67 212 857 696 99 83 74 91 160 868 575 482 361 277 1368 358 157 529 111 416 347 169 185 787 148 46 64 40 56 67 33 88 118 53 64 55 31 59 62 65 34 34 24 115 40 321 473 78 67 31 49 51 48 189 41 42 33 55 72 35 67 34 39 66 58 298 50 40 177 54 54 54 53 64 39 42 71 14 42 62 48 287 92 71 35 44 39 50 41 40 55 49 74 51 41 203 44 76 25 50 111 43 75 116 74 46 108 220 287 182 106 137 107 165 273 300 150 302 124 177 115 161 109 177 191 178 aconitic acid 172 149 103 94 171 125 153 136 143 143 149 196 103 87 99 144 147 97 207 146 111 184 152 277 174 116 153 142 101 118 108 117 153 172 142 115 153 109 191 230 91 166 175 135 118 67 115 154 133 106 121 104 179 162 112 93 128 96 177 110 210 110 143 144 177 143 96 121 141 141 198 125 130 286 93 186 123 108 167 128 189 114 113 91 114 93 150 108 153 100 132 114 158 181 93 83 88 100 82 104 145 118 113 123 133 119 123 70 114 99 91 158 93 136 97 132 86 155 207 94 118 142 76 130 127 107 84 71 122 119 102 84 70 93 99 111 123 113 116 121 123 74 56 124 102 105 119 121 67 127 112 100 202 53 109 238 59 106 89 111 137 143 127 96 191 110 165 80 130 124 153 100 144 132 163 160 120 158 141 145 95 112 134 acetoacetate 486 356 484 399 544 445 525 481 559 454 560 474 514 298 306 286 454 418 447 631 153 644 335 803 329 388 445 505 311 447 666 979 2008 511 785 576 412 282 414 1736 205 379 428 472 338 457 372 845 324 373 328 431 400 388 378 346 210 163 430 131 141 370 226 122 203 362 313 333 348 279 442 288 245 1437 158 374 328 409 695 632 296 503 454 445 267 346 478 388 451 421 538 466 147 302 664 398 337 298 400 306 506 387 189 340 447 759 302 430 252 272 288 455 430 630 1292 417 485 374 280 220 472 579 248 417 403 1004 470 331 347 292 258 354 439 397 290 237 318 406 96 142 295 157 130 114 116 28 262 242 187 245 258 213 1009 212 163 366 188 288 295 614 506 204 327 370 326 645 308 415 559 453 547 358 419 770 497 434 322 401 639 528 705 551 370 5-methoxytryptamine 27 365 111 199 78 76 57 68 57 68 115 114 72 61 49 229 87 363 472 74 476 48 88 153 202 445 69 76 498 79 162 252 518 165 49 481 266 77 65 127 444 70 72 115 207 69 47 100 447 199 58 213 521 299 53 51 84 121 207 534 737 95 75 37 48 54 684 70 53 60 112 578 231 76 41 76 480 157 154 69 68 67 120 72 52 54 64 58 112 80 111 50 86 94 111 57 76 23 70 629 575 292 440 120 179 280 194 231 27 81 361 295 362 382 376 96 280 1227 217 280 70 625 442 271 359 162 130 311 398 168 285 158 75 67 607 337 492 84 330 551 722 206 379 338 627 60 47 82 179 62 51 23 468 99 274 214 76 668 289 130 246 31 47 57 66 263 390 346 333 267 399 375 246 168 189 75 96 69 342 416 399 343 200 5-hydroxynorvaline NIST 346 130 217 169 121 226 112 129 298 296 524 308 264 139 117 79 100 83 174 185 132 979 309 224 370 97 577 386 53 169 216 403 58 181 275 83 357 473 88 193 65 189 148 138 161 327 171 230 126 185 388 54 179 236 203 125 201 226 186 90 46 92 145 124 316 201 88 169 303 208 797 80 260 108 430 130 61 130 252 97 85 298 221 219 256 221 153 208 80 131 447 255 450 249 265 184 120 132 151 98 239 189 119 1000 394 371 421 92 418 379 57 184 219 385 52 235 275 117 330 478 72 203 61 158 169 187 146 431 170 204 156 242 352 80 207 269 209 130 221 180 180 147 107 136 158 134 283 225 106 152 401 270 773 40 256 131 514 225 124 142 383 72 170 312 229 183 185 180 239 198 194 128 167 286 283 181 227 303 192 141 201 265 289 3-phosphoglycerate 78 211 140 60 41 83 190 41 78 33 91 74 31 72 50 106 120 62 535 47 154 58 33 65 139 122 146 68 66 58 90 85 119 107 74 57 83 54 162 211 140 62 49 57 110 48 34 107 93 122 73 101 83 90 64 46 53 30 77 101 173 42 46 41 77 106 161 111 126 54 67 358 100 55 78 116 167 115 64 62 125 65 66 56 78 45 40 47 60 34 77 59 33 74 51 69 59 45 75 33 94 64 48 35 63 71 34 52 48 26 38 26 41 44 53 73 54 71 26 49 39 61 73 62 72 40 55 46 55 50 70 54 52 48 51 33 50 45 61 55 63 45 45 61 48 33 50 49 56 48 41 47 36 18 48 56 58 80 33 32 51 63 47 91 102 69 136 55 44 96 104 114 118 90 97 83 137 166 105 137 103 76 72 3-hydroxybutyric acid 6167 6710 14343 17349 1409 4974 7518 50787 6205 14095 12744 5766 42906 1120 7889 1881 33679 2318 5114 3983 3705 16517 1982 9409 5414 1862 3153 3492 2385 4170 3691 37219 108643 2681 6030 786 1486 3123 1624 26480 2291 4198 3787 4623 3997 1803 4071 38433 1937 3611 2975 4205 10988 2121 4579 7708 6798 7897 41170 4408 10548 2615 3918 18014 5371 12892 85879 29494 5259 1981 3177 7152 2177 54539 1829 1684 2219 1940 1726 131701 2429 13362 5424 8085 16169 17545 1427 5382 7624 48387 6380 15362 14128 7279 43103 1151 8812 2023 34837 2646 5085 4232 3883 16439 1863 9105 5288 1995 2913 3528 2519 3990 4428 37869 131380 2359 5868 762 1502 3416 1977 31819 2368 4399 3779 4408 4550 1408 4364 37258 2289 3917 3592 4351 9800 2101 5384 9484 6736 8182 43483 4377 11269 2369 4050 18216 7362 12811 83202 27951 5712 2081 3696 6320 2002 53921 1264 1719 1992 2131 1845 134320 2885 17462 12133 11696 11450 9194 10936 11913 11491 11365 11697 13085 12053 11551 12033 11308 10739 9813 11214 11328 11587 3-hydroxybutanoic acid 1140 436 539 817 388 1179 673 1591 976 843 830 573 1964 288 872 658 465 1153 509 1202 345 734 366 1089 1487 554 496 506 739 951 477 548 1054 693 1100 183 543 1135 384 391 943 1166 841 1237 917 556 937 1280 425 275 627 764 813 702 610 866 1056 608 831 960 472 503 744 1033 515 795 1162 845 608 651 524 890 1001 668 665 617 857 612 546 1239 472 721 898 544 616 798 540 1296 676 2326 1019 860 904 697 1482 346 1031 719 543 1602 600 1168 474 900 402 1012 1389 614 458 640 659 967 555 540 1335 796 867 357 699 1665 300 481 921 1262 1122 1016 1127 471 1023 1329 517 790 566 777 812 757 783 903 1074 656 859 887 535 508 791 1054 582 798 1072 751 759 912 652 916 733 688 501 521 607 761 575 1237 425 1075 982 872 710 683 779 964 710 875 819 946 880 823 898 945 813 5990 3488 661 909 3-aminoisobutyric acid 746 812 704 484 366 384 171 973 595 1182 1014 1084 753 268 499 244 2141 290 272 286 290 522 524 1191 1098 499 856 882 362 387 639 1292 339 567 700 614 798 710 861 2012 551 875 465 730 331 426 907 960 801 416 835 596 757 824 875 452 928 861 1368 1069 533 337 213 253 1058 495 813 535 316 504 248 331 636 1227 381 550 429 766 702 1516 714 789 647 1002 751 491 394 267 193 791 683 1137 1164 926 869 296 510 228 1953 271 386 392 355 773 447 1243 800 408 443 860 339 332 449 1461 479 489 663 622 993 783 1104 1924 523 1008 407 706 425 498 755 957 745 529 877 524 668 828 1163 639 1192 893 1551 1090 397 616 378 265 744 650 821 526 405 655 258 301 538 1373 313 576 223 850 496 1269 429 1200 811 430 399 788 905 736 629 450 374 934 743 727 685 675 770 318 947 718 535 3-(3-hydroxyphenyl)propionic acid 60 97 72 71 143 62 103 122 111 64 67 127 143 55 87 178 68 65 257 217 72 179 552 283 679 59 142 130 80 277 71 45 89 61 56 113 107 53 112 88 137 44 309 122 139 81 76 190 88 68 134 112 69 109 123 72 62 76 109 66 53 73 43 356 102 95 76 85 67 40 147 89 86 71 42 146 45 101 125 84 172 741 60 76 89 66 210 59 82 79 69 97 38 102 113 120 134 79 93 48 352 300 76 150 707 212 713 83 116 87 65 237 54 83 72 101 32 101 71 65 102 108 71 65 380 127 126 47 58 227 49 72 127 95 62 61 120 49 49 111 72 60 48 88 59 360 86 116 61 94 75 64 203 63 67 71 75 89 58 87 61 97 140 727 127 163 104 92 91 107 131 106 158 122 161 98 109 141 142 125 148 111 159 2,4-diaminobutyric acid 109 218 523 561 614 373 778 590 592 566 608 262 660 648 533 432 467 963 406 412 538 1426 116 1008 979 971 1331 1525 919 534 1197 877 761 167 1522 949 1253 990 335 560 271 276 240 446 176 642 444 925 592 786 898 861 685 795 132 328 275 309 254 254 526 881 450 358 619 682 219 572 617 491 281 314 699 643 919 557 861 333 2013 1110 941 283 71 77 87 55 339 21 48 267 80 262 246 87 233 102 97 68 78 61 199 52 181 84 133 106 69 77 245 95 249 256 110 236 86 66 268 101 66 61 84 55 35 41 93 43 133 96 32 260 90 261 152 235 88 230 307 95 61 54 81 63 58 56 86 70 230 131 107 74 68 85 819 70 41 55 54 351 55 97 266 127 152 70 81 2406 364 345 611 855 537 440 578 930 1449 173 456 832 335 676 2125 1434 2468 2,3-dihydroxybutanoic acid NIST 127 70 78 89 61 59 109 122 136 117 117 126 97 129 65 50 104 101 147 135 94 99 152 120 103 113 142 172 85 64 86 140 87 82 142 216 148 99 155 68 100 126 116 145 78 121 154 107 121 135 50 101 186 129 65 80 143 49 100 105 102 65 177 99 112 64 143 153 79 68 160 53 174 212 98 127 109 85 123 207 152 82 148 27 82 108 96 109 115 104 115 105 119 229 150 38 122 39 93 82 105 72 88 132 56 108 98 164 123 100 80 115 91 129 50 144 162 139 136 159 78 120 64 122 105 95 53 110 106 180 106 140 131 97 195 76 90 72 165 49 126 49 86 104 179 93 114 65 84 100 74 67 114 70 73 149 83 155 60 116 60 163 172 65 114 189 104 56 90 93 151 128 163 108 101 148 72 82 63 167 157 86 166 2-ketoisocaproic acid 7230 5491 5866 8098 3170 7748 5416 10645 7577 5678 6580 5374 6188 5018 7174 5084 3388 6387 7080 6856 1989 10087 3444 4057 6833 8122 3400 5705 7254 7337 6780 5977 3223 5833 8088 6503 3693 6501 5609 4255 3827 7040 6907 6155 7600 4299 6782 11709 5497 3978 4793 6702 5750 7243 5131 7075 5203 6692 6621 5889 7792 5639 4423 5517 4220 4715 6340 3788 6230 5659 4332 5658 6774 4925 4638 4342 6556 4354 4417 4540 4488 5976 3733 1994 2593 3782 1280 5436 4817 6219 2616 2051 2943 2724 2859 1168 2834 3040 1014 6338 5973 6928 2181 8317 1555 3040 6319 5766 3382 4243 5949 6186 5390 4153 2924 1712 6565 5766 3105 5486 6082 3575 2154 5702 5824 5463 6812 3519 5059 7000 3062 3902 2335 5233 4176 5937 4262 3753 3326 5107 4719 4677 5493 1857 4629 4766 3439 2136 3739 1728 3588 3886 4163 4223 5508 3541 2180 3803 5111 1765 2128 2948 3032 4725 5697 6643 6211 4689 5718 6305 5843 5423 5644 6374 6002 5420 5914 6189 6132 5617 7070 6488 7423 2-ketoglucose dimethylacetal NIST 141 135 76 133 63 91 57 55 214 89 130 113 65 128 76 108 71 79 91 67 76 110 115 61 139 98 73 129 97 103 82 97 67 99 107 83 96 97 73 173 83 130 73 79 97 125 34 62 181 64 45 88 85 197 124 115 124 141 66 100 145 235 134 186 113 128 120 81 173 344 51 75 305 240 191 133 52 93 58 30 52 154 91 67 41 44 65 38 55 25 59 55 52 72 49 59 41 42 53 70 68 73 67 46 87 75 74 75 127 76 29 69 40 87 80 71 74 32 105 92 75 58 36 51 66 22 60 51 57 61 52 44 82 68 42 62 65 43 65 41 58 50 61 92 53 22 74 31 69 90 55 26 52 89 65 322 69 103 61 65 63 42 62 54 177 126 38 84 34 69 149 160 123 119 60 103 91 64 62 674 317 99 175 2-hydroxyvaleric acid 1759 714 2478 997 398 808 654 286 1860 1303 2714 788 897 753 1103 614 289 955 833 564 1016 1078 751 1614 1126 620 650 542 760 188 1055 729 560 610 1337 711 336 1331 103 747 1561 184 676 888 1010 886 186 1149 1120 80 457 969 1261 856 867 1175 1105 903 1659 793 508 1104 984 936 834 741 1076 598 1431 1159 761 1841 1188 5540 1022 1243 907 1508 711 1390 722 814 1693 911 2207 1132 532 1200 589 1587 2009 982 2877 818 898 879 1234 772 304 966 485 915 979 1249 703 1353 1220 898 555 744 907 728 1096 773 544 830 1747 568 1107 1504 1076 866 1509 247 1044 1056 1117 917 1334 1125 259 1408 745 1141 1164 761 997 1260 898 965 580 776 634 924 899 990 883 979 1199 581 1330 701 714 1381 726 4413 887 925 983 1636 884 1525 774 1270 334 1268 1146 928 102 1207 1013 1200 1224 213 1082 1192 270 508 1060 1039 1262 1065 1125 2-hydroxyhippuric acid 71 67 45 28 70 222 59 33 61 160 64 102 45 19 36 54 92 36 80 62 1218 57 38 54 42 64 48 35 398 38 60 41 54 42 66 32 178 47 91 78 1605 84 27 542 97 50 128 41 304 59 39 56 56 58 56 60 485 36 363 36 30 203 258 47 124 59 62 82 46 80 110 115 41 91 26 64 53 50 718 68 39 72 50 52 49 66 69 231 78 59 111 172 33 135 70 61 42 44 59 32 139 45 816 61 63 42 25 29 76 63 257 39 36 35 73 75 45 77 87 42 49 122 1220 100 39 432 80 31 103 67 278 39 44 65 45 39 106 51 435 42 322 37 40 129 198 58 112 35 26 66 25 44 145 37 70 34 42 108 37 96 526 47 89 58 120 154 125 84 117 104 108 180 229 91 117 136 125 109 97 7948 163 120 203 2-hydroxyglutaric acid 144 90 66 948 117 146 120 83 144 122 101 123 37 118 43 34 123 139 116 60 83 122 57 134 76 78 129 85 41 46 68 1303 41 38 73 92 71 54 78 67 58 59 57 67 92 65 51 87 67 64 47 31 86 5403 42 93 59 55 109 75 107 75 23 135 120 88 128 59 2592 132 117 156 2588 99 94 93 51 74 120 95 91 143 160 164 177 137 169 167 32 142 189 143 204 203 143 94 105 154 242 56 109 64 50 137 179 100 60 35 74 87 50 47 68 59 63 130 33 21 68 74 104 91 67 37 37 90 160 6 53 69 100 65 111 68 53 66 124 185 113 116 55 43 152 47 60 249 287 101 192 176 150 276 13 85 35 86 33 90 33 141 128 70 79 181 79 190 192 114 149 130 153 143 221 230 195 128 40 90 53 197 242 166 79 2-hydroxybutanoic acid 17207 14716 13548 18851 8358 15779 19850 50665 16394 16081 15093 8174 22767 6766 23349 15489 29418 20744 8692 16992 6316 9438 9033 13209 16713 11653 11962 9618 17109 17243 18949 13292 23214 12889 14687 14006 7100 7584 8611 9387 7441 22109 17144 23963 22792 4736 20728 26777 10032 10688 9983 27517 14333 13398 10077 21818 14178 15217 24424 21269 15664 14869 14464 30346 6883 17786 24486 19071 10340 11992 5636 20483 13285 14342 8980 14076 12366 5525 7642 26437 7906 18233 17152 18035 15187 20670 9316 16343 21310 55841 18680 18725 19075 9855 27050 7685 28676 17486 32347 24944 10255 20668 7021 13501 10251 14980 18357 13006 13511 12695 19638 20766 21104 14970 28616 16034 16810 14859 7805 10367 10680 12016 8095 24627 19526 26127 27201 5214 23821 30817 12555 12396 13008 32440 14631 13382 11788 30042 16006 17455 28923 23540 18256 15214 16085 36044 8981 20879 24547 20651 13475 13317 7019 21711 12836 16442 9372 15895 13309 6036 7642 32547 9140 24927 17609 13659 13795 12368 14790 14599 15038 11931 14227 17443 15410 15823 16965 16884 14610 12455 4986 14486 16770 2-deoxytetronic acid 221 96 190 171 199 175 187 199 140 258 246 142 168 110 216 87 157 123 222 72 283 172 156 597 211 148 231 185 120 25 173 79 538 66 66 418 349 232 178 258 55 124 115 318 83 54 244 149 88 146 113 221 267 109 294 154 141 125 240 126 150 122 171 266 199 147 292 204 191 156 198 173 93 498 207 415 125 169 446 408 560 156 92 137 252 211 198 197 184 223 207 142 327 251 165 167 201 103 225 122 235 144 314 292 176 510 120 127 312 188 128 133 148 239 476 150 119 431 277 249 258 257 92 246 166 237 159 195 185 137 192 181 163 248 234 137 100 202 191 133 275 130 142 186 197 273 307 95 245 249 232 166 196 185 125 611 191 310 143 357 358 470 607 144 193 139 181 160 134 171 172 242 145 251 223 204 38 218 205 213 156 300 195 2-deoxyerythritol 451 116 480 188 101 581 623 251 261 552 353 669 197 1222 293 198 270 389 369 194 244 776 295 509 314 208 370 130 156 238 112 476 133 302 311 142 521 656 227 382 533 124 110 275 152 310 142 200 217 226 164 421 547 473 352 149 349 217 477 90 100 444 166 152 663 294 441 389 93 443 480 81 605 444 198 1126 233 344 762 223 572 120 204 73 409 164 173 491 423 144 264 323 285 767 195 1027 139 191 335 357 397 648 246 378 255 481 250 222 275 214 155 215 201 499 119 282 279 172 496 652 205 181 431 179 325 197 139 314 127 230 144 167 216 297 549 439 284 223 441 214 379 105 58 342 279 175 601 241 369 227 146 332 395 146 450 313 132 829 255 276 478 192 472 194 376 361 450 312 299 416 331 346 343 420 387 384 424 391 466 337 321 440 521 1,5-anhydroglucitol 24807 15797 30032 24920 47350 26938 20374 19707 24680 24352 15060 18517 20128 34128 14250 835 19449 9483 44767 21147 5222 30521 18764 41893 17209 22678 22460 17971 11747 22826 21119 14488 19570 9159 23353 23918 25038 7253 27468 43400 13688 23053 20703 5100 13976 30389 25149 26208 27080 24181 17341 18520 17693 17266 23848 15281 8183 24730 24226 38226 26373 13848 19669 2978 18548 20337 17999 25886 30755 16813 19851 27911 19351 5115 11623 34209 21704 23814 24666 25268 10205 24373 23401 17242 31843 24374 55304 27359 20729 19278 25224 25641 16412 19623 17752 30164 14347 2124 20758 9582 45503 25639 5315 29324 18135 40361 15692 23156 21063 17128 11941 22708 20124 14796 20626 9347 23219 25383 24777 7918 28847 46600 12594 23402 22609 4892 13627 32307 25194 25888 27471 23525 17617 18700 18694 16248 25154 15541 8176 25692 24333 37521 27880 12397 18350 14580 20552 18049 15848 23736 28886 5829 19638 25191 17542 4317 9770 31392 20542 21042 23408 24707 10905 26178 21234 22593 22366 17750 19434 19922 20566 20387 23643 21232 20079 20555 20172 21023 19777 23893 25783 22010 25887 1-monostearin 267 112 173 145 170 150 90 119 114 160 320 176 330 130 153 9393 178 103 760 77 146 177 138 222 258 156 179 107 301 86 128 18140 227 188 219 30 190 90 207 155 32821 248 119 184 86 115 184 153 110 142 203 128 141 130 118 145 147 114 185 92 59 97 187 192 253 224 218 175 153 165 145 127 76 211 187 114 196 189 103 144 485 190 187 130 116 405 253 195 159 82 128 209 307 466 394 175 242 187 6671 279 389 187 227 110 274 137 108 557 215 54 151 33 157 79 7895 129 156 120 130 93 161 192 150 32288 126 198 162 128 108 73 169 83 96 155 219 77 418 101 135 126 184 271 246 110 73 263 271 529 172 231 190 157 407 186 117 3292 106 283 88 249 130 130 57 121 313 108 89 74 90 141 109 156 91 110 129 340 320 422 94 184 154 100 93 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z KEGG ID PubChem ID xylose 543267 103 xylitol 567437 217 valine 313502 144 uridine 856709 224 uric acid 730691 441 urea 332913 189 UDP-glucuronic acid 587601 217 tyrosine 671252 218 tryptophan 780482 202 trans-4-hydroxyproline 484934 140 tocopherol gamma- 1026121 223 tocopherol alpha- 1066526 237 threonine 409568 218 threonic acid 497572 292 threitol 467595 217 taurine 556690 326 tartaric acid 534291 292 sucrose 915139 271 stearic acid 787622 117 shikimic acid 611100 204 serine 395020 218 salicylic acid 480699 267 salicylaldehyde 406586 119 ribose 553135 217 quinic acid 634900 345 pyruvic acid 211003 174 pyrrole-2-carboxylic acid 394886 240 pyrophosphate 327517 110 pseudo uridine 813899 217 propane-1,3-diol NIST 214380 177 proline 364716 142 piperidone 275603 156 pipecolinic acid 404121 156 phosphoethanolamine 604335 299 phosphate 345365 314 phenylethylamine 510327 174 phenylalanine 537804 218 phenol 218927 151 pelargonic acid 399229 117 parabanic acid NIST 464991 100 palmitoleic acid 706508 117 palmitic acid 713809 313 p-cresol 280360 165 oxoproline 485935 156 oxalic acid 260513 190 ornithine 619548 142 oleic acid 781527 129 octadecanol 755409 327 nornicotine 495231 142 nicotinic acid 353934 180 naproxen 737107 185 N-methylalanine 286855 130 N-acetylornithine 697086 174 N-acetylglycine NIST 356109 174 N-acetyl-5-hydroxytryptamine 846132 93 myristic acid 634414 117 myo-inositol 730022 305 methionine sulfoxide 637588 128 methionine 483560 176 methanolphosphate 289520 241 mannose 645856 205 mannitol 663215 319 maltotriose 1176044 361 maltose 954710 204 malic acid 463180 233 lyxitol 573587 217 lysine 663483 156 linoleic acid 777414 150 levoglucosan 569637 204 leucine 346357 158 lauric acid 547906 117 lactic acid 217657 191 lactamide 265698 232 isothreonic acid 489385 292 isoleucine 359251 158 isocitric acid 616323 245 inosine 897434 230 indoxyl sulfate 577333 277 indole-3-lactate 764586 202 indole-3-acetate 684929 202 hypoxanthine 619128 265 hydroxylamine 253158 146 hydroxycarbamate NIST 325948 278 histidine 663790 154 hippuric acid 636836 206 hexuronic acid 667373 160 hexitol 704741 217 heptadecanoic acid 751309 117 glycolic acid 227636 177 glycine 368707 248 glycerol-alpha-phosphate 593299 357 glycerol-3-galactoside 805227 204 glycerol 344466 205 glyceric acid 377495 189 glutamine 600315 156 glutamic acid 529100 246 glucose 659798 319 gluconic acid 693148 333 glucoheptulose 828606 217 galactitol 669079 319 galactinol 998425 204 fumaric acid 390016 245 fucose 578299 160 fructose 639442 307 erythritol 471922 217 epsilon-caprolactam 353069 170 dodecanol 507619 243 diglycerol 591074 103 deoxypentitol 528774 231 dehydroascorbic acid 633423 173 cystine 804619 218 cysteine-glycine 715335 220 cysteine 500158 220 creatinine 502599 115 conduritol-beta-epoxide 675635 318 citrulline 622918 157 citric acid 617342 273 cholesterol 1076014 129 cellobiose 932179 204 caprylic acid 343457 201 capric acid 452386 229 butyrolactam NIST 277199 142 butane-2,3-diol NIST 205778 117 beta-alanine 435564 248 benzoic acid 339067 179 behenic acid 920648 117 azelaic acid 610651 317 aspartic acid 480387 232 asparagine 553078 188 arachidonic acid 834339 91 arachidic acid 856421 117 arabitol 570685 217 aminomalonate 455754 218 alpha-ketoglutarate 507392 198 alloxanoic acid NIST 584472 331 alanine 244189 116 adenosine-5-monophosphate 1038688 169 aconitic acid 586815 229 acetoacetate 252451 89 5-methoxytryptamine 864466 174 5-hydroxynorvaline NIST 494077 142 3-phosphoglycerate 610734 227 3-hydroxybutyric acid 278829 191 3-hydroxybutanoic acid 278969 177 3-aminoisobutyric acid 452655 248 3-(3-hydroxyphenyl)propionic acid 583925 192 2,4-diaminobutyric acid 441621 100 2,3-dihydroxybutanoic acid NIST 384796 292 2-ketoisocaproic acid 310761 89 2-ketoglucose dimethylacetal NIST 456913 234 2-hydroxyvaleric acid 309587 131 2-hydroxyhippuric acid 725465 206 2-hydroxyglutaric acid 506306 247 2-hydroxybutanoic acid 259536 131 2-deoxytetronic acid 433456 189 2-deoxyerythritol 355045 117 1,5-anhydroglucitol 633969 217 1-monostearin 959214 129 METABOLITES_END #END