#METABOLOMICS WORKBENCH kenanazam_20160425_113133 DATATRACK_ID:613 STUDY_ID:ST000385 ANALYSIS_ID:AN000620 PROJECT_ID:PR000302 VERSION 1 CREATED_ON April 25, 2016, 2:32 pm #PROJECT PR:PROJECT_TITLE Study1 Investigation of metabolomic blood biomarkers for detection of PR:PROJECT_TITLE adenocarcinoma lung cancer PR:PROJECT_SUMMARY Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that PR:PROJECT_SUMMARY low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%. PR:PROJECT_SUMMARY However, LDCT screening is largely hindered by high false-positive rates (96%), PR:PROJECT_SUMMARY particularly in high-risk populations (heavy smokers), due to the low prevalence PR:PROJECT_SUMMARY rates (less than 2%) of malignant tumors and high incidence of benign lung PR:PROJECT_SUMMARY nodules. Consequently, complementary biomarkers that can be used in conjunction PR:PROJECT_SUMMARY with LDCT screening to improve diagnostic capacities and reduce false-positive PR:PROJECT_SUMMARY rates are highly desirable. Preferably, such complementary tools should be PR:PROJECT_SUMMARY noninvasive and exhibit high sensitivity and specificity. The application of PR:PROJECT_SUMMARY “-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics) PR:PROJECT_SUMMARY represents valuable tools for the discovery and validation of potential PR:PROJECT_SUMMARY biomarkers that can be used for detection of NSCLC. Of these omic sciences, PR:PROJECT_SUMMARY metabolomics has received considerable attention for its application in cancer. PR:PROJECT_SUMMARY Metabolomics is the assessment of small molecules and biochemical intermediates PR:PROJECT_SUMMARY (metabolites) using analytic instrumentation. Metabolites in blood are the PR:PROJECT_SUMMARY product of all cellular processes, which are highly responsive to conditions of PR:PROJECT_SUMMARY disease and environment, and represent the final output products of all organs PR:PROJECT_SUMMARY forming a detailed systemic representation of an individual's current PR:PROJECT_SUMMARY physiologic state. In this study, we used an untargeted metabolomics approach PR:PROJECT_SUMMARY using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze PR:PROJECT_SUMMARY the metabolome of serum and plasma samples both collected from the same patients PR:PROJECT_SUMMARY that were organized into two independent case–control studies (ADC1 and ADC2). PR:PROJECT_SUMMARY In both studies, only NSCLC adenocarcinoma was investigated. The overall PR:PROJECT_SUMMARY objectives were to (i) determine whether individual or combinations of PR:PROJECT_SUMMARY metabolites could be used as a diagnostic test to distinguish NSCLC PR:PROJECT_SUMMARY adenocarcinoma from controls and (ii) to determine which, plasma or serum, PR:PROJECT_SUMMARY provides more accurate classifiers for the detection of lung cancer. We PR:PROJECT_SUMMARY developed individual and multimetabolite classifiers using a training test from PR:PROJECT_SUMMARY the ADC1 study and evaluated the performance of the constructed classifiers, PR:PROJECT_SUMMARY individually or in combination, in an independent test/validation study (ADC2). PR:PROJECT_SUMMARY This study shows the potential of metabolite-based diagnostic tests for PR:PROJECT_SUMMARY detection of lung adenocarcinoma. Further validation in a larger pool of samples PR:PROJECT_SUMMARY is warranted. 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 #STUDY ST:STUDY_TITLE Study1 Investigation of metabolomic blood biomarkers for detection of ST:STUDY_TITLE adenocarcinoma lung cancer (training set) ST:STUDY_SUMMARY Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that ST:STUDY_SUMMARY low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%. ST:STUDY_SUMMARY However, LDCT screening is largely hindered by high false-positive rates (96%), ST:STUDY_SUMMARY particularly in high-risk populations (heavy smokers), due to the low prevalence ST:STUDY_SUMMARY rates (less than 2%) of malignant tumors and high incidence of benign lung ST:STUDY_SUMMARY nodules. Consequently, complementary biomarkers that can be used in conjunction ST:STUDY_SUMMARY with LDCT screening to improve diagnostic capacities and reduce false-positive ST:STUDY_SUMMARY rates are highly desirable. Preferably, such complementary tools should be ST:STUDY_SUMMARY noninvasive and exhibit high sensitivity and specificity. The application of ST:STUDY_SUMMARY “-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics) ST:STUDY_SUMMARY represents valuable tools for the discovery and validation of potential ST:STUDY_SUMMARY biomarkers that can be used for detection of NSCLC. Of these omic sciences, ST:STUDY_SUMMARY metabolomics has received considerable attention for its application in cancer. ST:STUDY_SUMMARY Metabolomics is the assessment of small molecules and biochemical intermediates ST:STUDY_SUMMARY (metabolites) using analytic instrumentation. Metabolites in blood are the ST:STUDY_SUMMARY product of all cellular processes, which are highly responsive to conditions of ST:STUDY_SUMMARY disease and environment, and represent the final output products of all organs ST:STUDY_SUMMARY forming a detailed systemic representation of an individual's current ST:STUDY_SUMMARY physiologic state. In this study, we used an untargeted metabolomics approach ST:STUDY_SUMMARY using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze ST:STUDY_SUMMARY the metabolome of serum and plasma samples both collected from the same patients ST:STUDY_SUMMARY that were organized into two independent case–control studies (ADC1 and ADC2). ST:STUDY_SUMMARY In both studies, only NSCLC adenocarcinoma was investigated. The overall ST:STUDY_SUMMARY objectives were to (i) determine whether individual or combinations of ST:STUDY_SUMMARY metabolites could be used as a diagnostic test to distinguish NSCLC ST:STUDY_SUMMARY adenocarcinoma from controls and (ii) to determine which, plasma or serum, ST:STUDY_SUMMARY provides more accurate classifiers for the detection of lung cancer. We ST:STUDY_SUMMARY developed individual and multimetabolite classifiers using a training test from ST:STUDY_SUMMARY the ADC1 study and evaluated the performance of the constructed classifiers, ST:STUDY_SUMMARY individually or in combination, in an independent test/validation study (ADC2). ST:STUDY_SUMMARY This study shows the potential of metabolite-based diagnostic tests for ST:STUDY_SUMMARY detection of lung adenocarcinoma. Further validation in a larger pool of samples ST:STUDY_SUMMARY is warranted. 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:STUDY_COMMENTS SS = Sigma sample and is used as a quality control The first set (ADC1) used for ST:STUDY_COMMENTS biomarker development consisted of serum and plasma samples obtained from 52 ST:STUDY_COMMENTS stages I–IV NSCLC adenocarcinoma patients (52 plasma and 49 serum), and 31 ST:STUDY_COMMENTS healthy controls (31 pairs of serum and plasma) for a total of 163 samples. This ST:STUDY_COMMENTS set was regarded as the training set for biomarker discovery and classifier ST:STUDY_COMMENTS development. A second, independent case–control study (ADC2) consisting of ST:STUDY_COMMENTS serum and plasma samples collected from 43 stage I–IV NSCLC adenocarcinoma ST:STUDY_COMMENTS patients and 43 healthy controls (total 172 samples) was used as an independent ST:STUDY_COMMENTS test set for biomarker evaluation. A limitation of this study is the relatively ST:STUDY_COMMENTS small sample size for each cohort (52 cases, 31 controls for ADC1, and 43 cases ST:STUDY_COMMENTS and 43 controls for ADC2) because patient variability can be a big factor in ST:STUDY_COMMENTS smaller studies. #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SS13 140227dlvsa19_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_53 140227dlvsa18_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_53 140227dlvsa17_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_52 140227dlvsa16_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_52 140227dlvsa15_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_51 140227dlvsa14_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_51 140227dlvsa13_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_50 140227dlvsa12_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_50 140227dlvsa11_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_49 140227dlvsa10_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_49 140227dlvsa09_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS SS12 140227dlvsa08_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_48 140227dlvsa07_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_48 140227dlvsa06_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_47 140227dlvsa05_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_47 140227dlvsa04_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_46 140227dlvsa02_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_46 140227dlvsa03_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_45 140226dlvsa50_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_45 140227dlvsa01_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_44 140226dlvsa48_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_44 140226dlvsa49_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS SS10 140226dlvsa46_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS SS11 140226dlvsa47_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_43 140226dlvsa44_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_43 140226dlvsa45_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_42 140226dlvsa42_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_42 140226dlvsa43_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_41 140226dlvsa40_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_41 140226dlvsa41_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_40 140226dlvsa38_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS SS9 140226dlvsa39_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_67 140227dlvsa49_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_67 140227dlvsa48_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_68 140228dlvsa01_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_68 140227dlvsa50_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_65 140227dlvsa45_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_65 140227dlvsa44_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_66 140227dlvsa47_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_66 140227dlvsa46_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS SS15 140227dlvsa41_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_63 140227dlvsa40_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_64 140227dlvsa43_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_64 140227dlvsa42_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_62 140227dlvsa37_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_61 140227dlvsa36_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_63 140227dlvsa39_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_62 140227dlvsa38_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_59 140227dlvsa32_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_60 140227dlvsa33_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_60 140227dlvsa34_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_61 140227dlvsa35_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_58 140227dlvsa28_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_58 140227dlvsa29_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS14 140227dlvsa30_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_59 140227dlvsa31_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_56 140227dlvsa24_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_56 140227dlvsa25_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_57 140227dlvsa26_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_57 140227dlvsa27_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_54 140227dlvsa20_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_54 140227dlvsa21_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_55 140227dlvsa22_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_55 140227dlvsa23_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_23 140226dlvsa01_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_23 140225dlvsa50_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_22 140225dlvsa49_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_22 140225dlvsa48_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_25 140226dlvsa05_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_25 140226dlvsa04_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_24 140226dlvsa03_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_24 140226dlvsa02_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_20 140225dlvsa43_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_19 140225dlvsa42_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_19 140225dlvsa41_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_18 140225dlvsa40_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_21 140225dlvsa47_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_21 140225dlvsa46_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS SS5 140225dlvsa45_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_20 140225dlvsa44_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS SS4 140225dlvsa34_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_16 140225dlvsa35_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_15 140225dlvsa32_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_15 140225dlvsa33_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_17 140225dlvsa38_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_18 140225dlvsa39_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_16 140225dlvsa36_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_17 140225dlvsa37_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_12 140225dlvsa26_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_12 140225dlvsa27_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_11 140225dlvsa24_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_11 140225dlvsa25_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_14 140225dlvsa30_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_14 140225dlvsa31_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_13 140225dlvsa28_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_13 140225dlvsa29_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_37 140226dlvsa31_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_36 140226dlvsa30_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_38 140226dlvsa33_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_37 140226dlvsa32_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_39 140226dlvsa35_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_38 140226dlvsa34_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_40 140226dlvsa37_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_39 140226dlvsa36_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_33 140226dlvsa23_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_33 140226dlvsa22_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_34 140226dlvsa25_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_34 140226dlvsa24_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_35 140226dlvsa27_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_35 140226dlvsa26_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_36 140226dlvsa29_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS SS8 140226dlvsa28_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_29 140226dlvsa14_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_30 140226dlvsa15_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_30 140226dlvsa16_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS SS7 140226dlvsa17_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_31 140226dlvsa18_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_31 140226dlvsa19_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_32 140226dlvsa20_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_32 140226dlvsa21_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS SS6 140226dlvsa06_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_26 140226dlvsa07_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_26 140226dlvsa08_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_27 140226dlvsa09_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_27 140226dlvsa10_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_28 140226dlvsa11_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_28 140226dlvsa12_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_29 140226dlvsa13_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_3 140225dlvsa07_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_3 140225dlvsa06_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_2 140225dlvsa05_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_2 140225dlvsa04_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_1 140225dlvsa03_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_1 140225dlvsa02_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS1 140225dlvsa01_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_6 140225dlvsa14_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_7 140225dlvsa15_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS2 140225dlvsa12_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_6 140225dlvsa13_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_5 140225dlvsa10_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_5 140225dlvsa11_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_4 140225dlvsa08_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_4 140225dlvsa09_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_10 140225dlvsa22_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS3 140225dlvsa23_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_9 140225dlvsa20_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_10 140225dlvsa21_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_8 140225dlvsa18_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_9 140225dlvsa19_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_7 140225dlvsa16_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_8 140225dlvsa17_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_77 140228dlvsa20_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_77 140228dlvsa21_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_76 140228dlvsa18_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_76 140228dlvsa19_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS18 140228dlvsa24_2 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_79 140228dlvsa25_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_78 140228dlvsa22_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_78 140228dlvsa23_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_80 140228dlvsa28_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_81 140228dlvsa29_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_79 140228dlvsa26_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_80 140228dlvsa27_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS P_82 140228dlvsa32_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_83 140228dlvsa33_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_81 140228dlvsa30_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_82 140228dlvsa31_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_70 140228dlvsa05_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_69 140228dlvsa04_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_69 140228dlvsa03_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS16 140228dlvsa02_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS S_72 140228dlvsa09_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_71 140228dlvsa08_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_71 140228dlvsa07_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_70 140228dlvsa06_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS SS17 140228dlvsa13_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_73 140228dlvsa12_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS S_73 140228dlvsa11_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_72 140228dlvsa10_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F SUBJECT_SAMPLE_FACTORS P_75 140228dlvsa17_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_75 140228dlvsa16_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_74 140228dlvsa15_1 Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS S_74 140228dlvsa14_1 Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M SUBJECT_SAMPLE_FACTORS SS19 140228dlvsa35_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA SUBJECT_SAMPLE_FACTORS P_83 140228dlvsa34_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_84 140228dlvsa37_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_84 140228dlvsa36_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS P_85 140228dlvsa39_1 Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS S_85 140228dlvsa38_1 Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F SUBJECT_SAMPLE_FACTORS P_86 140228dlvsa41_1 Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS S_86 140228dlvsa40_1 Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M SUBJECT_SAMPLE_FACTORS SS20 140228dlvsa42_1 Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA #COLLECTION CO:COLLECTION_SUMMARY Blood samples (serum and plasma) were collected from NSCLC adenocarcinoma and CO:COLLECTION_SUMMARY control subjects with patient consent using approved IRB protocols (LC001 for CO:COLLECTION_SUMMARY cancer cases and LC002 for control cases). CO:COLLECTION_PROTOCOL_FILENAME Cancer_Epidemiol_Biomarkers_Prev-2015-Fahrmann-1716-23.pdf CO:SAMPLE_TYPE Blood #TREATMENT TR:TREATMENT_SUMMARY Subjects were recruited over a 4-year period (2010–2014) from the UC Davis TR:TREATMENT_SUMMARY Medical Center and Cancer Center Clinics. All subjects were diagnosed with NSCLC TR:TREATMENT_SUMMARY adenocarcinoma before specimen collection. The control population was heavily TR:TREATMENT_SUMMARY recruited from spouses and family members accompanying a lung cancer patient to TR:TREATMENT_SUMMARY their clinic to maintain as much of a similar environment and life styles, TR:TREATMENT_SUMMARY especially diet and smoking history, as possible. Cases were frequency matched TR:TREATMENT_SUMMARY with controls for gender, age, and smoking history. Only cases diagnosed with TR:TREATMENT_SUMMARY NSCLC adenocarcinoma were used in these studies. Fasting status was not TR:TREATMENT_SUMMARY controlled for as individuals were recruited upon their arrival to the clinic. TR:TREATMENT_SUMMARY The first set (ADC1) used for biomarker development consisted of serum and TR:TREATMENT_SUMMARY plasma samples obtained from 52 stages I–IV NSCLC adenocarcinoma patients (52 TR:TREATMENT_SUMMARY plasma and 49 serum), and 31 healthy controls (31 pairs of serum and plasma) for TR:TREATMENT_SUMMARY a total of 163 samples. This set was regarded as the training set for biomarker TR:TREATMENT_SUMMARY discovery and classifier development. A second, independent case–control study TR:TREATMENT_SUMMARY (ADC2) consisting of serum and plasma samples collected from 43 stage I–IV TR:TREATMENT_SUMMARY NSCLC adenocarcinoma patients and 43 healthy controls (total 172 samples) was TR:TREATMENT_SUMMARY used as an independent test set for biomarker evaluation. TR:TREATMENT_PROTOCOL_FILENAME Cancer_Epidemiol_Biomarkers_Prev-2015-Fahrmann-1716-23.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY "1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) SP:SAMPLEPREP_SUMMARY 2. 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 - 330°C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5µl 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 230°C 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:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco GC-TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SPRAY_VOLTAGE 250°C MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 140227dlvsa19_1 140227dlvsa18_1 140227dlvsa17_1 140227dlvsa16_1 140227dlvsa15_1 140227dlvsa14_1 140227dlvsa13_1 140227dlvsa12_1 140227dlvsa11_1 140227dlvsa10_1 140227dlvsa09_1 140227dlvsa08_1 140227dlvsa07_1 140227dlvsa06_1 140227dlvsa05_1 140227dlvsa04_1 140227dlvsa02_1 140227dlvsa03_1 140226dlvsa50_1 140227dlvsa01_1 140226dlvsa48_1 140226dlvsa49_1 140226dlvsa46_1 140226dlvsa47_1 140226dlvsa44_1 140226dlvsa45_1 140226dlvsa42_1 140226dlvsa43_1 140226dlvsa40_1 140226dlvsa41_1 140226dlvsa38_1 140226dlvsa39_1 140227dlvsa49_1 140227dlvsa48_1 140228dlvsa01_1 140227dlvsa50_1 140227dlvsa45_1 140227dlvsa44_1 140227dlvsa47_1 140227dlvsa46_1 140227dlvsa41_1 140227dlvsa40_1 140227dlvsa43_1 140227dlvsa42_1 140227dlvsa37_1 140227dlvsa36_1 140227dlvsa39_1 140227dlvsa38_1 140227dlvsa32_1 140227dlvsa33_1 140227dlvsa34_1 140227dlvsa35_1 140227dlvsa28_1 140227dlvsa29_1 140227dlvsa30_1 140227dlvsa31_1 140227dlvsa24_1 140227dlvsa25_1 140227dlvsa26_1 140227dlvsa27_1 140227dlvsa20_1 140227dlvsa21_1 140227dlvsa22_1 140227dlvsa23_1 140226dlvsa01_1 140225dlvsa50_1 140225dlvsa49_1 140225dlvsa48_1 140226dlvsa05_1 140226dlvsa04_1 140226dlvsa03_1 140226dlvsa02_1 140225dlvsa43_1 140225dlvsa42_1 140225dlvsa41_1 140225dlvsa40_1 140225dlvsa47_1 140225dlvsa46_1 140225dlvsa45_1 140225dlvsa44_1 140225dlvsa34_1 140225dlvsa35_1 140225dlvsa32_1 140225dlvsa33_1 140225dlvsa38_1 140225dlvsa39_1 140225dlvsa36_1 140225dlvsa37_1 140225dlvsa26_1 140225dlvsa27_1 140225dlvsa24_1 140225dlvsa25_1 140225dlvsa30_1 140225dlvsa31_1 140225dlvsa28_1 140225dlvsa29_1 140226dlvsa31_1 140226dlvsa30_1 140226dlvsa33_1 140226dlvsa32_1 140226dlvsa35_1 140226dlvsa34_1 140226dlvsa37_1 140226dlvsa36_1 140226dlvsa23_1 140226dlvsa22_1 140226dlvsa25_1 140226dlvsa24_1 140226dlvsa27_1 140226dlvsa26_1 140226dlvsa29_1 140226dlvsa28_1 140226dlvsa14_1 140226dlvsa15_1 140226dlvsa16_1 140226dlvsa17_1 140226dlvsa18_1 140226dlvsa19_1 140226dlvsa20_1 140226dlvsa21_1 140226dlvsa06_1 140226dlvsa07_1 140226dlvsa08_1 140226dlvsa09_1 140226dlvsa10_1 140226dlvsa11_1 140226dlvsa12_1 140226dlvsa13_1 140225dlvsa07_1 140225dlvsa06_1 140225dlvsa05_1 140225dlvsa04_1 140225dlvsa03_1 140225dlvsa02_1 140225dlvsa01_1 140225dlvsa14_1 140225dlvsa15_1 140225dlvsa12_1 140225dlvsa13_1 140225dlvsa10_1 140225dlvsa11_1 140225dlvsa08_1 140225dlvsa09_1 140225dlvsa22_1 140225dlvsa23_1 140225dlvsa20_1 140225dlvsa21_1 140225dlvsa18_1 140225dlvsa19_1 140225dlvsa16_1 140225dlvsa17_1 140228dlvsa20_1 140228dlvsa21_1 140228dlvsa18_1 140228dlvsa19_1 140228dlvsa24_2 140228dlvsa25_1 140228dlvsa22_1 140228dlvsa23_1 140228dlvsa28_1 140228dlvsa29_1 140228dlvsa26_1 140228dlvsa27_1 140228dlvsa32_1 140228dlvsa33_1 140228dlvsa30_1 140228dlvsa31_1 140228dlvsa05_1 140228dlvsa04_1 140228dlvsa03_1 140228dlvsa02_1 140228dlvsa09_1 140228dlvsa08_1 140228dlvsa07_1 140228dlvsa06_1 140228dlvsa13_1 140228dlvsa12_1 140228dlvsa11_1 140228dlvsa10_1 140228dlvsa17_1 140228dlvsa16_1 140228dlvsa15_1 140228dlvsa14_1 140228dlvsa35_1 140228dlvsa34_1 140228dlvsa37_1 140228dlvsa36_1 140228dlvsa39_1 140228dlvsa38_1 140228dlvsa41_1 140228dlvsa40_1 140228dlvsa42_1 Factors Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:M Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:F Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Current | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Former | Gender:M Organ:Plasma | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Serum | Health State:Adenocarcinoma | Smoking Status:Current | Gender:F Organ:Plasma | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum | Health State:Healthy | Smoking Status:Former | Gender:M Organ:Serum or Plasma | Health State:NA | Smoking Status:NA | Gender:NA xylose 691 491 1166 279 1030 462 732 637 1217 462 1219 489 363 902 501 1163 576 295 949 439 2091 923 427 644 973 542 891 464 909 326 488 523 303 1047 578 966 456 939 379 890 597 467 356 704 1225 459 1183 448 909 851 459 1252 1064 571 394 2570 1108 450 3877 2659 822 420 1112 431 295 859 447 1058 479 1448 275 937 567 1141 1222 973 529 1094 288 277 739 5483 993 311 471 1785 2399 1055 1295 365 1086 653 975 577 990 444 1036 1312 729 479 1672 421 865 836 435 1064 445 1197 445 1345 1973 611 328 1399 556 605 1338 497 1197 397 387 420 344 901 497 1003 343 1052 430 1166 423 1218 365 1100 348 544 995 677 1086 1094 474 1903 1005 504 450 466 771 605 437 392 714 845 395 628 263 359 556 538 415 473 716 338 985 3139 500 283 5121 856 803 1773 370 668 451 751 479 437 749 1446 517 228 627 673 1412 502 318 498 557 440 720 207 698 342 xylitol 121 96 204 319 558 91 209 65 137 193 442 157 124 206 989 160 164 102 229 122 207 86 145 122 191 69 137 85 254 175 997 175 108 191 108 181 133 219 94 187 143 110 124 298 267 310 211 104 106 241 125 753 177 114 126 219 255 116 160 54 134 52 262 99 87 227 144 459 64 161 181 257 217 110 202 84 115 223 116 84 115 209 171 94 131 241 126 246 1147 516 522 138 329 172 156 903 515 80 105 288 321 127 133 144 216 435 149 288 93 180 169 130 306 249 110 123 131 77 353 156 109 105 77 205 107 197 105 505 110 225 75 161 106 238 106 115 123 152 180 573 81 182 91 123 277 80 263 73 138 54 191 200 161 241 68 117 477 256 190 125 149 231 239 122 246 138 291 291 74 166 144 150 92 152 151 162 231 423 116 102 146 424 863 170 176 125 129 444 671 99 199 126 xanthine 50 78 144 28 103 71 126 42 56 38 232 58 48 115 45 182 180 33 130 62 127 77 60 46 111 24 205 60 152 34 50 51 90 167 69 171 60 208 53 116 64 61 52 111 125 79 144 65 50 119 51 147 76 46 37 78 127 60 118 34 193 54 99 47 40 147 59 159 39 102 36 155 129 50 111 52 54 127 41 41 66 52 104 48 49 125 54 172 239 58 136 59 101 43 103 59 100 37 173 37 158 30 177 48 63 256 28 71 38 127 266 45 37 249 51 38 104 46 156 64 36 148 41 128 68 205 34 91 55 236 51 165 61 162 40 35 190 82 90 176 37 115 44 43 50 51 140 57 111 68 195 166 49 204 55 57 205 118 67 51 169 50 158 26 106 45 109 131 39 117 51 165 54 116 92 32 32 107 45 89 227 51 138 53 40 38 97 41 110 52 120 45 valine 33024 32549 114542 10659 20086 30642 119139 29327 89414 30575 101328 47797 36924 74217 41165 61044 143975 50843 132591 48115 49504 23383 33037 33106 94265 39554 93715 35495 90094 36774 42840 57713 21317 54958 31809 58367 43173 83539 43957 90863 32635 32461 34504 67434 58727 18299 66302 24649 27495 65012 31989 52537 72247 43934 31779 64548 110084 27762 74815 33650 35931 15835 88138 30789 51107 95382 49420 109864 31476 71128 61607 116225 106621 86451 119886 43067 49139 88330 52382 43226 41947 133270 111570 52532 61357 94406 61591 142083 76530 33163 35015 47687 132579 60674 96321 42102 112637 39505 73809 60525 65947 37396 96704 22127 33694 82681 37720 80854 41472 91962 104859 52520 16449 88213 44720 50038 100745 53560 106573 41279 50062 111770 56960 116000 50291 107699 60972 36783 61317 106727 29398 64276 47990 91817 46838 50435 97394 53043 110616 88309 40090 90998 49505 90632 17345 50580 132371 42478 111495 43781 91483 76174 29838 94194 36798 41048 59805 79020 35755 40343 70746 25536 97209 51620 106757 30932 97222 72830 35630 85395 33208 82143 33877 72901 32537 35174 33450 61001 30214 28908 71206 16739 39124 31060 44905 36988 105331 39726 82088 32530 87465 44754 uridine 89 73 156 138 145 51 143 87 96 120 103 39 93 67 69 216 76 89 68 138 156 120 137 115 109 137 85 175 165 145 123 115 110 144 176 178 167 300 118 124 159 108 161 128 53 123 112 121 111 94 127 119 125 132 135 185 124 168 86 109 143 152 111 133 41 181 194 123 111 114 156 114 79 154 156 104 126 48 108 78 82 88 51 54 79 56 68 170 117 84 72 87 89 96 99 91 111 74 51 167 61 96 82 111 105 42 126 85 105 111 20 102 108 177 125 110 85 97 256 135 105 175 137 125 78 190 56 105 72 79 130 43 113 211 35 111 154 74 38 80 124 72 87 93 94 52 70 98 46 45 151 252 94 165 115 126 171 36 90 142 221 79 222 119 34 108 112 104 99 114 91 103 138 139 99 112 90 52 122 93 136 21 301 61 99 126 62 69 146 67 86 80 uric acid 11262 16610 25825 4479 9456 14185 26978 10396 16893 12417 22766 12263 4715 13950 18109 41500 14173 7064 16300 11024 21835 9566 10419 9095 30786 16688 30928 21538 17123 8957 20958 12664 16692 40110 11619 15416 16200 29759 14288 28002 10956 13426 14431 33366 26146 16673 24943 12862 18865 17876 12765 38645 33527 17847 10847 35974 36457 16246 15848 10919 13170 7002 15349 8668 11112 29650 17816 36849 12738 31033 8935 18186 22409 11115 27031 13452 7447 25013 9647 9151 13788 23066 20042 7800 20267 31954 9647 37382 30983 14037 10300 14040 22038 8797 45573 20648 32608 8259 28212 18929 17892 13335 42896 8217 8788 18140 11697 16574 21098 51542 18419 10129 2352 42055 12131 9639 43464 23716 40414 13309 9193 24993 8548 37875 18104 28998 13018 9350 13752 26121 12924 20498 3630 20030 13902 9200 29326 16769 19213 31272 16812 20273 8182 8378 4916 24741 16764 9340 50576 13027 17729 21476 11146 16882 10402 9126 12039 28340 14779 11241 23412 5147 14537 5642 14371 9646 11969 18970 9713 15570 11429 11366 9139 14306 14653 11516 27115 43815 25442 14204 26876 15742 41979 11039 7653 11094 20510 8133 16372 9670 24584 9513 urea 135980 194336 248197 123432 190625 194863 174651 134159 248704 214244 179372 218528 160421 399479 174166 375751 186018 204440 280158 196559 385172 228959 159602 227165 319178 216979 180295 207761 233769 142644 195212 69970 161493 239237 162293 292669 126885 380438 146268 273399 225361 217887 190445 297037 390159 234615 337423 215570 214839 228220 159588 360425 384776 200919 217942 397012 133407 212951 347344 131253 67479 198716 238497 217526 132351 375439 177715 187164 188004 316072 183347 207636 102071 186953 255613 208990 187457 281308 149086 130935 88963 153619 322444 199195 156045 348431 218815 270402 307987 160712 104293 60164 192628 129576 293578 172283 302378 178433 348554 198654 159068 162727 282745 187775 115859 186033 205892 327976 151633 101762 219395 37688 48883 246324 177319 100211 356843 202707 217843 113195 168631 282849 181904 110621 121919 149586 115765 82153 176772 311691 70699 95206 119504 223222 196674 146019 169321 178940 196573 215934 157584 296590 217272 175722 89672 192623 244589 134097 266536 127240 205519 326321 203927 302755 201866 260793 330116 371059 87794 244709 340044 243778 325398 185645 330008 233174 303012 301772 181950 26312 182322 300718 148658 303358 174191 136839 198598 272568 177046 197210 263962 171550 464646 267607 199683 235540 226101 190463 372196 235347 394502 199810 tyrosine 16210 17108 36627 8933 16138 12817 25050 15026 25466 11237 31312 17704 12782 35656 10013 26288 38825 21963 32851 18015 35494 12890 17014 14716 30028 16762 19400 12202 36243 21282 12215 20426 13540 40551 19104 32358 16544 35948 13649 32105 17868 15962 20073 39318 22736 18908 30225 9987 18201 33376 18897 40991 32126 21277 17712 34383 30521 9450 35587 19983 20571 8060 36602 13985 21422 29046 11574 30812 14961 37660 15568 30558 24912 35495 38987 16231 11529 19484 19773 12588 13415 18856 25878 12463 19304 32002 11734 35744 24671 8308 21222 14640 47095 20054 32000 15728 34192 12659 29967 15534 20687 15506 25122 9860 12348 28341 15165 37966 11129 32949 25667 15859 13034 41086 20277 15529 26789 19008 25960 10189 15781 36960 14150 53982 23421 38221 15760 23133 14467 26528 15177 26040 13284 35726 18194 25880 27760 16735 44466 26058 16151 29046 20949 20690 7539 19529 32592 13447 34281 12543 27206 39224 15590 38279 17061 14532 30760 26723 12419 10332 42884 12278 19892 19265 41671 18541 33632 42738 27432 55704 17385 36919 25655 47334 20394 16763 31221 42824 19040 10978 27518 17193 47215 16319 21030 26869 46181 16820 26382 17462 38992 14689 tryptophan 12889 18029 43351 7048 16863 10664 33906 7878 17497 12909 30741 15509 11195 36470 6682 22795 36643 16561 26747 13057 27875 12306 16819 14510 27336 13111 18526 10523 42530 16679 8437 20367 11172 34832 24695 47347 20660 38912 15321 32772 18043 14142 17332 40828 26201 20272 30611 10066 13731 40000 19972 60625 29387 13104 17648 32789 58417 19379 43707 21315 19854 6835 45296 17399 20734 39605 24561 54304 15657 35137 16601 33062 38159 32421 44983 13949 10938 20671 17109 13479 11718 18769 36451 15091 18915 30808 7139 37904 21251 9408 11074 14315 35877 15304 21705 8717 26757 8017 30608 12492 10085 14209 20962 4060 6560 17195 12876 27818 14733 36243 23060 13246 6370 28829 11887 14845 22415 11019 41376 14510 15788 37997 16428 33746 15297 39340 17907 11944 15099 30971 12872 23738 18475 40722 14884 24862 27346 17178 48166 38932 19344 33317 15690 19533 4970 11747 34747 9376 24817 9281 24017 43138 13589 41683 14999 14625 25563 36163 12482 9262 37357 10681 22663 21292 37771 14712 42745 31008 19099 51014 16014 48082 25451 56416 14158 13764 15678 30162 16470 9904 36154 1741 26180 11634 16114 22818 45819 7415 28175 20971 54347 13878 trans-4-hydroxyproline 687 478 631 229 615 511 345 2373 2655 358 718 685 376 1177 336 1649 423 303 873 989 1365 526 751 630 1131 896 1167 984 648 342 441 638 306 844 656 1118 606 1068 3403 6529 766 904 579 1240 1466 530 1469 563 774 3372 1905 1486 1735 688 875 1827 717 499 1265 727 945 444 673 458 344 702 498 641 533 460 528 790 507 457 560 515 452 632 545 561 475 2757 1183 471 616 714 497 774 782 514 630 451 1475 906 787 433 1154 446 810 636 1123 397 721 983 290 428 370 695 421 845 685 427 336 578 402 477 451 379 661 368 444 420 366 648 315 505 364 433 601 784 438 699 320 629 477 653 573 602 877 501 463 1042 582 391 344 406 600 313 576 334 655 947 440 564 312 448 621 1243 614 317 888 352 508 481 1281 411 1447 637 337 672 745 2045 560 909 527 810 548 982 628 445 1184 583 1573 762 555 508 587 470 629 457 1164 411 tocopherol alpha 1518 1893 3222 2057 3734 1183 1882 2541 4003 2186 4428 1697 1809 4633 1691 3029 3017 2067 1888 1243 7598 3541 1851 1659 8458 5148 2694 1994 2038 906 1130 2308 3226 6104 4242 5299 1089 1763 2287 3823 2205 1641 1153 1989 3125 1641 2435 1833 941 2068 1247 3280 8719 4247 1374 1857 5477 2599 2769 1799 2502 1165 3159 1857 1526 2664 2894 5338 2191 4167 3025 2736 3343 1680 3279 989 1740 2614 2091 2206 1966 892 3189 1530 1169 1638 452 1830 2966 1628 3184 1977 2360 1203 1979 1267 1840 2512 3105 1057 2271 1909 2126 1303 1636 2442 2290 4087 1211 2444 3806 2382 1588 2033 1322 1982 6186 3680 2212 1425 2215 2769 1471 3680 2338 2241 1348 2761 1420 2562 1648 2108 1725 3174 1802 1384 2749 2252 2364 2925 1673 3642 2142 1581 1954 3654 2601 2246 5343 1611 3352 3276 1776 4920 4399 2192 2670 2289 1641 2200 3075 1635 2657 1868 3427 1976 1928 2828 1530 3035 2259 4223 2402 3209 1832 1494 3634 5634 2004 1721 2974 2100 5108 2630 1938 1482 2485 2381 4454 1762 3861 2182 threose 78 102 203 72 112 84 160 122 287 82 161 89 92 128 79 238 174 75 241 74 297 62 104 66 209 96 139 68 257 97 75 108 74 190 175 340 103 215 97 207 86 70 81 159 201 48 186 82 82 283 95 202 189 104 92 259 251 75 151 94 146 36 208 92 85 173 75 267 83 155 84 167 196 92 276 75 71 171 93 66 88 216 189 71 99 211 52 256 247 82 164 85 139 74 176 126 235 65 240 75 151 64 217 74 88 148 87 223 72 231 217 94 76 147 54 116 177 120 211 77 115 166 64 234 107 290 135 168 50 191 98 124 130 269 75 114 138 90 311 174 77 208 93 113 83 76 219 108 101 151 128 207 87 171 68 71 114 250 79 66 170 69 115 76 173 92 177 140 83 253 99 219 95 182 75 70 87 293 79 46 161 86 280 86 74 56 155 80 203 76 181 82 threonine 10797 8082 19634 7994 14844 10837 30085 5271 12265 8426 20501 12235 5847 15908 6584 13199 29239 13806 15050 6941 11844 5089 10687 9773 20005 10174 19763 10011 14665 5775 6733 14266 8094 19693 10159 17284 14049 24079 11470 21582 10310 11286 11258 23332 12122 7000 21057 4831 6956 28786 15006 17865 20036 10792 10418 17092 51581 18291 18624 9740 13254 5734 22911 9244 9532 16866 25394 51025 8347 18117 15261 27920 30913 15459 21699 7886 6746 13008 11962 14222 9695 36673 26851 12653 11942 17220 17728 25462 13533 5759 17900 11303 21608 10544 15013 6646 18588 11057 27312 9834 23289 14418 14744 10460 10697 25110 7785 15664 11717 26306 23939 12335 8032 29255 13716 11880 19141 10491 22607 8081 11281 18932 9457 28288 13404 31914 17190 17742 11628 22155 10037 19296 10795 21149 10211 9353 26720 12562 17897 23136 11900 22175 11416 15298 8511 10716 23489 11817 20061 12845 24543 15989 7190 15548 6745 10404 17053 20017 10685 8701 25256 7130 17737 12509 20759 12737 19003 15154 13111 31736 12929 22514 13793 24447 8263 11616 6349 10508 7609 7737 16599 5301 12683 10925 10060 16443 41957 11737 19042 9384 21801 11006 threonic acid 1069 987 3064 2846 5993 135 543 2222 4532 2317 4352 1144 1331 5559 1222 947 4200 1917 422 203 3988 1408 890 784 6005 2897 17171 1338 1436 717 333 1090 1647 7058 4935 12165 806 1851 1602 4346 1181 877 2397 5876 2605 2066 1701 983 690 860 368 6905 6687 2958 831 1860 6348 2485 6278 3255 3930 1618 5011 2043 1718 4258 2972 6531 2160 4886 2144 4508 4062 3300 5432 720 1086 2267 951 1032 1293 1474 6222 2404 941 1628 610 2161 1531 572 5799 1366 3107 1421 817 283 1010 3521 5843 419 1155 2480 947 411 649 1577 5586 16244 1819 4412 7723 979 2671 1669 356 930 9115 4221 1964 745 830 1505 619 2243 905 575 207 5488 1076 3612 1386 2620 1882 4552 1278 507 4873 1622 910 4058 1331 5646 2700 1679 2583 4499 3379 1114 9860 1646 4129 3079 1018 3571 1663 747 2446 1320 451 595 2348 431 2352 1227 1848 862 2955 1928 1910 5334 1256 5559 1819 7710 997 862 1250 2093 1754 586 1749 1127 2833 989 712 566 1128 1387 3305 1094 2892 980 threitol 205 103 173 185 321 121 191 115 205 129 192 199 74 233 213 340 257 149 319 192 489 221 201 176 187 102 299 256 253 87 179 237 188 290 177 139 142 217 257 448 184 456 125 386 307 167 811 144 347 195 132 370 206 134 201 660 305 166 637 360 230 79 232 117 87 182 212 331 401 503 202 210 403 288 495 347 244 307 212 232 158 1708 805 432 117 630 748 267 491 146 221 175 375 124 460 180 413 315 374 216 360 212 351 218 121 194 198 414 203 435 517 209 54 533 306 209 382 225 322 132 167 165 169 233 190 210 218 280 176 318 126 262 190 290 165 175 435 196 184 112 159 394 233 182 274 238 294 155 401 139 290 177 143 211 89 170 291 269 145 148 161 148 283 320 325 54 620 267 252 543 227 185 247 261 187 210 149 207 219 129 213 173 408 211 139 107 205 219 307 94 224 198 taurine 1060 1334 6495 379 3277 729 7798 335 1988 625 5207 1119 585 5438 11875 4629 8906 2488 5812 2532 6540 1654 1395 1467 2987 495 6881 1932 3739 695 457 1483 2634 9041 1819 5686 2353 9511 1635 4661 1560 3027 402 3904 6084 931 7179 535 572 3899 611 5922 3084 433 1610 3870 3880 450 4019 783 4401 779 4796 1364 643 4066 736 4113 659 4108 3156 8242 9841 726 5086 432 556 5444 1429 1743 1139 3489 5678 495 655 4094 1324 4141 9300 1170 3628 1356 5216 859 5395 548 3658 2193 4663 992 8444 860 4702 1117 2800 12641 843 2438 682 3939 8689 844 468 7673 468 997 2459 413 5505 507 1484 5562 847 5644 1490 4540 646 4075 1198 5279 3130 8879 1638 4681 1629 791 5878 1509 2643 6366 1313 4305 891 1894 475 460 8523 877 3024 1601 7936 9241 1680 9302 2031 1423 8825 7964 2294 3670 5941 1074 12830 777 2893 1905 3825 8271 646 5076 1239 8475 1448 6167 1182 874 378 2374 1388 1362 9099 845 4482 747 933 305 2899 1314 6001 561 4437 1047 tagatose 255 837 2919 645 1994 270 1067 1797 6504 700 2763 585 451 2398 591 2777 894 791 3259 725 3425 720 466 197 2573 871 1254 465 2976 1309 931 566 215 1723 501 1322 819 2370 694 2930 261 532 630 2081 2785 789 2003 516 789 2383 584 1787 2992 846 235 3039 2718 471 2594 911 3192 678 3207 970 1990 2342 850 2289 464 2171 508 1739 1187 1013 2704 682 475 2226 260 575 325 4195 4152 476 859 2229 914 2802 2190 615 1801 307 1993 488 2556 823 3971 436 2611 611 1804 719 2772 561 639 862 798 3156 820 3235 1669 238 612 2043 65 235 2339 739 1496 629 250 3064 640 3241 759 3167 469 2307 248 2081 814 3242 939 3146 657 1206 1063 356 3656 1549 519 2189 536 367 1002 701 986 515 2206 376 1608 1503 356 1064 292 228 494 381 118 215 721 363 249 251 336 307 412 1013 386 1674 313 1584 377 1032 451 258 625 2863 640 410 490 1372 1549 303 121 437 720 930 743 149 339 247 sucrose 135 30 75 1029 1708 30 82 200 268 3245 67 173 43 96 130 316 62 43 35 20 34 54 108 114 177 93 30917 131 451 206 118 131 80 165 498 67 79 70 40 95 160 66 68 136 362 49 95 112 142 34 31 74 180 94 119 284 136 49 50 95 85 49 35 109 69 112 63 108 24 76 63 68 82 39 25 67 174 227 109 68 138 228 129 399 37 205 133 71 73 21 1527 123 50 37 236 98 57 27 140 39 255 60 233 138 38 48 57 80 108 163 34 119 920 73 55 77 112 46 220 81 113 48 19 72 23 199 102 1545 67 89 57 73 98 74 92 57 26 158 79 297 190 1001 129 8 898 43 97 33 34 54 76 81 57 260 185 101 167 142 64 28 271 101 100 38 310 44 116 360 85 128 298 212 144 182 237 140 132 156 114 30 86 181 355 144 264 110 193 182 272 82 187 103 succinic acid 311 244 700 490 1013 128 702 194 254 106 752 323 139 621 183 763 467 150 430 150 666 161 256 269 605 259 515 236 893 280 279 198 187 699 346 820 234 705 309 351 259 366 119 829 556 226 714 187 320 735 324 922 598 215 294 722 879 304 738 256 484 178 751 271 169 781 398 909 349 520 314 666 1099 274 665 171 72 588 273 390 65 448 183 188 310 639 202 689 691 197 890 197 419 192 666 68 483 293 739 155 408 310 715 565 189 810 245 821 323 408 662 175 363 648 190 307 377 151 413 232 162 480 136 461 154 679 198 847 123 260 150 453 139 321 180 237 818 170 348 545 323 593 128 142 464 143 408 262 693 296 492 424 268 682 306 108 997 397 304 447 510 111 679 288 502 189 428 797 254 759 394 705 314 711 460 311 284 732 259 220 804 358 561 332 181 221 611 327 768 218 826 293 stearic acid 66751 47701 107578 52929 98531 56755 94104 55089 71114 49412 137897 74422 49746 144352 63900 120696 74050 44324 102696 50651 132392 66496 54114 42702 121118 69227 113418 91972 155871 57426 41876 71616 64875 153062 120896 150804 53874 111498 69268 151612 60685 62063 60537 117657 121649 53036 92139 54121 50974 95347 55364 106650 102293 48326 51317 109714 132656 55302 76644 46400 132760 61202 125490 72401 63221 109295 67146 118994 57045 92558 58046 71237 101932 82569 132538 49540 63485 95683 52864 59033 118305 96418 111589 57689 76852 99798 59548 153977 116737 66876 83318 116338 111213 61971 94445 48618 79118 59399 95639 44205 84836 51935 81869 45311 45625 65193 50161 102129 50991 82227 99580 45067 36085 85344 56557 43214 75105 47612 78261 43338 36555 78074 62946 97601 56376 80157 57153 84665 70029 138474 77499 143326 105643 173747 59534 73279 139257 72295 121266 88141 73796 112678 71423 71394 49387 62680 109707 71066 82710 73898 118904 128471 86263 111288 60559 48713 135706 125528 67046 78145 120246 59456 121300 51400 101637 95793 86075 80676 86155 121352 164447 115053 76585 106009 59907 54185 100064 149362 96511 61798 117573 77235 126925 62541 45236 41482 95907 86903 106268 59466 115910 46602 shikimic acid 87 171 2212 150 1084 62 1309 368 1045 289 2261 142 66 1184 84 2448 328 56 2459 61 339 237 218 201 781 86 2123 103 865 84 65 444 48 630 82 2024 170 2116 77 1011 200 79 209 1218 1843 177 1489 352 391 1147 160 3297 911 51 146 1142 1292 89 1551 126 668 82 1512 104 161 3273 117 1274 105 939 67 1180 1517 509 890 466 165 1522 437 79 117 1780 1327 174 127 897 122 994 1632 88 933 108 2093 131 2518 94 1070 72 1050 101 1077 84 2378 87 70 1562 104 652 86 1023 1170 564 81 1771 1517 339 1046 98 1300 141 391 1806 76 1773 86 2197 102 1122 104 2390 152 1345 493 637 123 183 1503 130 1187 8405 86 1207 113 82 112 123 1504 115 886 89 1608 1194 69 1923 59 253 604 825 94 129 2098 186 1408 312 1174 250 1340 1737 60 946 195 2740 101 3889 81 150 110 699 64 45 1368 113 1838 217 129 130 1052 145 782 284 1697 355 serine 4030 2323 15057 3090 5097 4528 33720 2101 10444 2722 13142 5087 4201 7227 5676 6821 26032 5914 13658 2338 5935 2918 4001 4010 6417 2269 19631 2842 17557 6812 5463 7194 4753 10413 5711 9016 3928 6784 2979 6014 4176 3158 4801 10389 5303 2871 8655 1671 2264 11942 5084 9741 3948 2771 3575 5701 14444 2488 8121 3365 6526 3769 17533 5444 6654 12805 5776 13855 6529 16871 10634 25713 30526 8762 12484 3958 4894 10642 7262 9317 5438 12780 15606 7355 4988 9876 5898 13494 16588 6019 13130 6966 11097 4526 14227 5207 14959 5043 11029 7685 21350 5333 14038 4742 4727 28228 5899 12521 7874 17049 23027 7678 5143 26684 9007 7241 10340 4971 12194 3859 7056 14831 6675 18730 7292 12805 6399 15195 6999 16159 10281 30680 13910 18782 6767 4602 28222 7351 11289 20206 6790 17768 8762 8254 6080 4376 19168 7275 10536 11893 25258 9708 2993 13009 3218 5804 12573 10580 5246 5399 7875 2986 21431 7236 11487 3402 13573 8337 6422 13626 4238 8284 3657 8491 2945 4301 2335 4090 3096 3006 9819 2874 6313 3705 4853 4595 19881 3904 10628 3075 10678 6552 salicylic acid 4403 292 627 123681 194515 64 70 163 176 69 157 4643 91 215 375 881 127 127 172 96 3813 1871 4299 3791 177 160 131 104 201 72 447 5133 179 428 164 184 300 478 80 171 4181 72 301 572 163 127 136 96 670 136 79 345 235 133 4382 1373 345 154 2537 1414 211 64 180 105 384 849 191 348 810 1539 95 192 77 4791 5709 660 115 109 4319 52 3751 142 1495 874 344 1221 72 605 227 123 178907 3956 140 111 939 444 980 53 26666 564 186 15038 916 85 59 111 84 173 71 144 135 4370 98527 232 126 4226 587 314 1131 462 3994 117 85 144 63 112 91 182248 680 1317 106 279 103 201 3561 52 132 4477 103 275 146 113 58 82 100669 329 186 80 563 81 179 339 158 151 85 3584 8043 145 80 79 155 3876 159 1269 176 71 2362 180 69 167 4651 123 1645 2888 123 4672 1348 2233 15586 111 130 56 169 4712 63 112 167 421 575 426 957 4028 saccharic acid 92 89 109 134 279 44 81 69 84 401 163 77 69 78 47 96 67 33 63 82 107 57 84 48 71 89 6790 102 115 62 70 126 63 125 101 137 108 237 43 124 104 91 92 188 125 82 119 85 71 108 77 189 88 47 94 103 134 56 79 50 87 37 73 67 86 169 83 224 81 89 66 84 93 69 90 51 85 140 77 41 91 665 149 57 58 120 366 67 172 131 240 111 73 69 94 70 164 61 98 122 279 61 80 99 98 124 54 117 74 193 146 101 115 111 83 93 184 109 179 55 99 83 28 133 53 112 87 147 105 162 83 158 56 132 99 54 70 101 71 102 41 150 45 141 116 179 190 67 90 69 92 113 62 89 57 78 242 106 42 41 80 126 80 53 73 63 128 87 103 197 99 110 51 69 71 99 126 117 53 71 111 123 189 94 73 57 72 366 375 54 86 89 ribose 40 51 138 67 38 49 70 69 110 5 33 43 53 32 90 136 45 32 104 55 76 23 41 36 123 64 126 60 36 6 67 56 39 102 89 89 51 19 51 89 45 67 4 121 203 52 104 67 67 138 53 144 16 30 38 146 130 80 148 79 69 38 140 52 10 104 66 145 16 48 20 76 91 59 22 12 21 14 30 38 55 278 102 38 38 123 45 101 105 57 131 34 16 62 35 74 60 54 201 36 85 38 93 42 43 24 78 61 69 172 60 55 76 141 13 34 81 48 114 26 6 75 55 114 87 49 68 100 53 59 15 155 47 144 47 66 15 51 113 57 14 129 57 54 63 88 84 20 135 30 106 46 33 79 40 34 122 26 34 50 88 38 24 35 98 51 111 106 41 47 53 79 33 115 67 40 55 52 54 55 34 51 174 39 30 34 45 44 55 55 91 46 quinic acid 358 160 1019 1226 1535 127 558 55 119 5677 656 442 279 715 270 255 655 476 749 424 466 75 389 423 118 67 70997 171 485 220 181 520 548 1411 113 102 1026 1635 117 202 369 552 821 1638 1007 309 688 444 2396 667 451 356 140 95 565 5104 2182 945 666 408 304 96 1392 111 272 805 1195 1938 512 771 131 163 752 437 494 2403 299 786 359 269 235 209 615 177 248 3812 111 464 365 311 1946 386 594 97 379 311 207 98 1849 119 534 851 544 261 220 299 167 322 434 717 256 513 1079 362 215 373 760 445 2120 925 386 315 130 551 223 855 451 2025 315 488 33 335 771 1104 360 265 590 267 475 663 378 618 510 470 1001 461 1040 413 855 191 799 238 131 563 331 491 292 986 496 537 430 180 956 379 185 127 936 406 305 693 653 308 175 192 177 442 882 1358 320 99 151 324 645 614 85 355 864 247 310 373 462 391 pyruvic acid 3654 751 242 1386 404 2382 183 593 143 522 231 3226 54 364 1068 203 254 3532 404 2441 190 1842 3533 3658 296 733 393 2429 501 749 508 4092 2596 208 1738 248 1740 415 1535 406 2585 2351 812 295 281 1367 211 985 337 312 540 317 234 865 4252 227 154 861 406 1329 396 1022 173 1020 708 203 873 203 546 280 3050 169 172 1039 211 418 1202 215 2911 3406 1593 218 187 512 388 177 305 298 234 819 259 1125 247 907 190 626 148 3031 184 786 173 990 308 1550 2099 176 643 256 515 197 172 2750 852 375 3977 2728 73 719 238 692 2895 173 671 205 240 166 552 246 1400 196 1781 190 995 167 1729 1003 271 2131 306 203 1999 168 613 2943 885 964 325 2111 85 2724 260 274 1914 465 3391 2484 673 3078 5731 4413 745 5527 315 3050 1236 3701 718 811 1251 386 3136 303 1757 311 3507 4142 1610 289 1925 3468 1219 351 219 3758 3102 4007 2217 7891 277 2275 571 2594 pyrophosphate 2598 3011 1228 509 620 1473 461 418 559 1583 637 2578 956 1300 25037 1264 1005 5568 646 4989 1642 4203 2015 2075 750 521 862 1757 991 412 575 2091 5510 1170 2109 534 5177 719 2369 448 2293 5072 817 1359 740 1373 473 560 480 604 531 1509 690 801 2151 886 939 450 2125 1141 711 925 483 2015 1048 934 504 1315 803 1300 4170 556 753 562 679 853 504 753 1469 2273 2302 1360 1391 648 595 1031 1750 1954 840 1421 473 2341 742 805 754 363 872 5911 1468 882 743 891 872 2182 4665 1115 644 1374 577 1098 547 2392 585 737 711 2219 670 901 905 672 1754 667 684 582 1630 694 763 471 1375 1110 3315 990 1652 535 1600 1223 450 2551 485 647 1233 1138 695 1721 484 780 674 945 855 2539 655 670 7018 1373 6664 2093 679 763 8174 7638 666 2510 774 983 830 4581 1405 1019 683 1245 2585 1312 3708 765 2327 2827 598 512 1736 3059 755 1129 942 2346 2304 396 835 2980 622 864 760 2902 pseudo uridine 867 721 1236 975 1709 712 1316 729 1230 799 1510 942 389 1000 783 1653 724 443 1791 1142 2454 1228 775 734 1350 803 1226 912 1698 772 917 997 931 1852 922 1350 991 1544 915 1563 907 1200 1067 2100 2295 951 1949 1091 1045 1142 712 2169 1402 851 811 1977 1611 796 1251 756 1149 504 1129 560 681 1321 875 1583 903 1699 625 1112 1499 1039 1272 1113 1195 1927 782 853 877 7998 1377 742 871 1944 3674 1395 2583 1284 1527 916 1220 660 1677 833 1816 629 1484 1107 1360 850 1686 808 560 997 921 1800 947 2032 1053 820 850 2710 1356 767 2252 1397 1733 772 677 1209 636 1583 852 2235 1190 1534 733 1207 1046 1581 610 1085 855 701 893 1036 1254 1738 1044 1881 1042 651 863 1409 980 577 2335 459 1011 1096 596 1437 845 738 884 1160 839 860 838 470 1140 530 1178 406 809 1762 530 1101 933 952 744 1149 1136 915 793 1310 1200 900 1731 1231 3335 952 727 578 834 1200 1582 626 1153 847 proline 17131 8981 57022 8151 17587 9464 80350 19181 128889 11511 50574 29832 16746 31569 33398 34855 115476 26336 122574 27106 35580 17928 22973 21780 71554 26428 172511 17307 67493 27504 24893 41110 18297 42197 16798 28488 19335 29871 23763 50183 23262 16858 16294 42817 66456 11997 35669 25661 31041 95204 38961 35454 50307 23645 21669 72721 67604 7983 56802 23504 23191 10416 47994 11774 34576 77623 27399 67922 28476 73195 31559 60115 94875 44131 66114 56079 86286 164260 51773 20205 28581 116716 63074 19085 25699 148650 54211 78583 125805 49930 50809 42880 108055 43262 91986 32768 124165 17528 80546 58846 124937 38442 76766 25960 72816 227615 30143 69574 54584 133046 68570 36833 19449 68651 25866 41000 109448 47379 90012 30021 47526 108658 52338 93641 34628 105725 55405 62874 58092 94078 38805 80930 34062 66456 49873 49196 59232 44157 133739 117787 41488 111634 54208 51366 24271 37271 86759 29364 113916 24165 70093 40900 13087 30679 9823 27726 38195 46450 19700 27281 61172 15296 82528 50659 78308 32399 116182 33212 22735 67099 19171 52656 20801 50505 13570 18679 29096 62153 17573 17095 48339 11981 31923 16370 25460 25158 118887 11433 49491 14619 50968 30810 pipecolic acid 118 53 433 35 65 62 326 47 304 59 188 148 78 128 517 305 149 40 906 115 197 74 93 133 185 52 393 44 231 136 455 182 43 213 59 155 57 117 37 110 92 83 791 2976 107 67 191 42 97 83 60 193 64 33 79 239 420 71 162 63 212 54 127 39 521 2181 284 432 126 232 255 356 254 289 630 140 147 140 260 51 230 304 254 138 165 374 224 562 5129 2663 212 279 336 138 1966 425 191 56 862 170 261 380 1346 53 104 273 97 306 164 293 255 232 75 440 211 246 144 143 984 409 327 1895 1033 445 102 500 110 306 180 271 100 325 191 412 350 221 607 241 1260 224 103 506 135 186 136 88 412 140 203 175 405 263 76 105 45 180 149 162 51 697 185 50 3255 210 288 37 667 205 72 159 76 118 115 288 38 100 46 177 38 39 135 122 273 71 84 78 767 35 239 96 586 168 pimelic acid 78 72 242 42 202 46 359 34 133 42 99 78 73 90 45 326 165 62 245 45 189 50 63 38 174 73 403 64 314 47 74 43 77 74 77 115 57 153 45 231 72 61 57 220 254 78 272 51 51 245 67 330 359 50 79 350 272 58 171 67 127 45 300 72 69 296 120 282 81 271 70 378 628 39 131 41 40 239 44 70 72 534 348 70 59 354 131 70 96 59 147 56 100 38 179 53 304 62 401 62 229 58 303 60 65 336 40 306 48 277 150 50 49 475 10 54 278 50 423 56 41 324 56 205 69 241 59 172 48 324 28 138 42 249 52 33 302 95 112 2103 72 76 60 73 74 34 334 47 211 42 386 113 78 194 54 218 801 67 86 345 539 238 793 135 363 364 433 421 50 229 107 195 101 193 44 52 53 259 80 41 230 69 181 397 196 220 1101 485 1107 257 724 287 phenylethylamine 178 152 486 232 623 240 786 128 234 121 339 183 169 687 224 580 286 223 365 225 1359 590 168 133 345 144 147 71 486 228 209 218 179 845 285 588 189 480 246 448 172 139 242 679 1749 232 439 543 1067 772 328 906 304 114 131 2525 128 86 752 265 916 296 323 97 248 714 76 149 166 489 229 514 269 302 564 1231 530 1003 188 121 157 385 469 184 239 2973 245 584 332 185 460 212 503 180 670 244 359 232 685 141 544 175 561 182 204 570 864 1911 566 1587 351 96 284 691 252 189 235 125 649 231 223 678 271 634 281 559 255 645 227 616 216 559 105 360 159 304 451 146 421 772 297 980 413 204 248 112 310 117 282 178 444 946 249 657 206 180 814 377 188 499 817 229 1322 231 531 271 790 1055 312 886 224 908 247 759 381 161 171 477 354 117 437 635 1198 233 154 245 533 45 393 249 809 223 phenylalanine 7429 7464 16982 3698 6754 5845 16761 6063 10998 5492 13211 8296 3579 13717 5381 14613 20407 10899 15511 7579 18161 7230 7605 6731 18626 10677 10727 5564 17697 7061 5445 8995 4663 17237 8612 16435 6797 14070 5819 13119 7621 8794 7840 16839 15276 7302 21205 5608 8001 17347 9507 22117 22542 10496 8263 18740 16241 6751 15775 8551 12072 3777 14568 6836 7192 12569 8648 16528 7008 13597 6705 15996 15140 10537 13839 7396 6027 11654 7359 6807 6337 12727 12554 6021 9823 14492 4708 16001 11238 4764 6125 6790 15996 7696 12636 5800 13993 7137 14324 7152 10471 6628 12586 4461 4748 19836 6787 13127 6698 15104 18095 7068 2774 17969 5543 7032 11074 5919 14895 5443 6637 12452 5998 16308 7984 14577 7232 6366 8042 16666 4845 13291 5978 15458 6168 7700 14755 7798 14120 15598 6801 12687 6758 8302 2840 6148 17904 6060 12188 5413 19089 23050 7578 24317 8380 7035 25233 28034 11088 5719 15202 5594 16370 7122 16592 6030 17131 24093 7222 18771 8091 17477 8817 20614 10554 8424 8021 13686 8876 6754 22437 6165 17313 8241 7925 9547 16072 7738 14044 7401 17792 6425 phenylacetic acid 77 65 106 220 259 45 82 70 115 114 210 75 66 103 52 132 84 68 95 95 243 85 69 73 136 66 292 44 131 54 86 85 58 145 62 80 71 166 34 132 83 42 39 123 136 29 100 73 89 171 81 330 135 55 86 150 143 45 141 74 145 75 147 57 109 250 38 82 77 170 41 61 97 77 169 90 76 88 71 54 85 201 156 41 73 96 90 163 89 58 407 116 83 35 132 51 106 48 320 73 173 175 179 138 58 93 62 180 88 196 91 66 129 77 68 67 116 48 198 58 88 160 58 218 65 143 77 228 46 135 83 140 65 118 91 57 76 58 129 155 64 188 98 56 183 29 110 72 95 47 150 151 47 125 58 54 131 101 44 63 184 41 178 57 172 35 127 126 92 208 118 97 91 145 80 86 152 229 67 52 101 134 222 62 62 55 175 55 138 98 311 82 pelargonic acid 3260 2389 5339 2181 4470 2459 4394 2143 2848 2259 6204 1434 2051 5419 2556 5251 3359 2250 4163 2281 5392 2630 2595 2044 5000 2022 4045 2250 5913 2647 2328 3549 1969 3555 2876 4981 2423 5620 1853 4133 2063 2997 2718 4847 5276 2658 4740 3255 2657 5573 2802 6862 4264 2082 1190 5383 4602 2671 5826 2793 5737 2356 4882 2548 1832 4785 2367 4384 1949 5002 1625 2895 3025 1666 4865 1976 2143 3770 1638 1931 2015 4183 4273 2238 2182 2947 2014 4076 496 1959 3050 1998 3790 1677 3317 1583 3828 1967 5120 2392 2957 1949 4040 1779 2388 3069 1994 4924 1807 5557 4278 1802 2078 4034 2101 2921 3719 1794 5538 2758 1889 4500 2370 4977 1959 4002 1985 2706 1558 4166 1732 5109 1772 4557 1977 1310 4052 3562 3655 7302 1363 3532 2027 2241 2298 1920 4133 2084 3216 1977 5450 5790 2726 6177 2929 1035 2675 5156 2309 1369 3729 1272 3211 1539 3231 1977 4168 3975 2054 3937 3033 6444 2709 6091 2496 1764 2618 3758 2388 2077 5478 2507 6135 1472 1506 1563 3491 1648 3272 1972 3508 1575 paracetamol 167 221 503 143 308 43 86 161 351 63 83 173 62 119 53 62 73 40 77 35 85 31 161 152 206 82 78 52 113 56 44 208 42 73 34 57 284 467 107 211 243 42 273 614 59 98 58 56 273 93 62 382 207 117 254 589 104 51 90 38 86 25 156 99 48 93 61 118 36 47 38 82 105 46 95 207 38 66 157 55 116 75 260 176 58 548 46 105 4635 2185 272 210 981 404 70 40 511 209 82 244 118 39 106 58 32 82 52 71 60 108 281 234 157 128 55 137 79 58 82 54 155 74 53 156 51 87 65 313 1158 2033 53 132 69 164 150 372 118 149 710 1736 846 75 44 70 103 59 77 43 86 36 70 89 26 99 47 139 89 125 38 361 88 51 805 57 616 38 125 84 235 606 175 63 49 60 38 162 2769 4392 49 35 109 367 988 151 277 47 100 1178 1692 36 101 150 parabanic acid NIST 685 374 488 322 317 389 192 394 220 321 432 482 351 342 162 390 323 257 415 261 259 147 223 258 259 129 337 158 303 142 426 252 152 451 405 252 332 467 209 208 292 284 178 273 448 264 452 203 148 209 216 344 262 342 232 233 363 402 276 385 345 346 402 367 127 270 203 650 204 654 168 328 316 344 453 369 149 330 286 538 546 221 313 667 137 354 500 375 416 348 428 337 332 201 303 301 420 330 396 337 336 492 463 464 333 463 196 323 370 306 420 542 237 297 650 444 501 362 386 267 299 238 259 389 221 253 186 226 139 315 113 597 143 329 146 128 273 305 222 198 232 249 187 454 302 258 440 257 432 229 302 456 549 512 409 365 383 403 487 304 319 397 517 397 552 249 400 316 199 345 484 382 449 493 340 617 349 188 268 443 162 328 646 691 267 596 477 1101 531 392 432 689 palmitoleic acid 1476 1146 1862 1348 1998 2378 4874 436 840 1790 4317 1691 504 1459 296 766 572 404 1242 768 2053 934 1450 1260 1361 764 5996 4569 3090 1354 266 1774 2446 4639 4797 7999 660 1148 1562 3270 1395 1708 2872 7885 810 816 2792 310 348 627 256 2250 1647 764 1447 498 5921 3274 667 486 5601 2358 4861 1572 536 888 2991 5435 1085 3126 2246 3141 4395 3318 3925 219 194 575 1459 4397 1337 1003 1955 1023 1467 344 427 2548 11309 6006 1930 1406 1603 696 635 240 1830 2102 2160 1293 814 886 612 306 1656 3186 1128 2384 173 429 2916 1560 1072 7199 3975 1460 2843 1339 1415 547 1276 1186 645 3175 1378 4924 3074 2014 2930 3454 1852 2636 2224 4989 1323 2128 4555 1611 3457 833 416 1635 974 2058 1033 1375 2858 2697 3295 3408 4471 824 162 1329 628 1230 2531 1804 1039 1140 5934 1334 2062 359 628 3670 754 176 334 808 1608 4435 660 1739 525 1585 1226 2254 744 1503 3123 992 2149 1700 259 472 696 3682 4192 538 1076 1421 palmitic acid 11776 11334 23048 9862 18364 11934 22592 9591 14557 11070 28899 13161 9031 28631 9842 22179 15833 8593 20827 10139 27461 11831 10264 8843 24957 13090 31239 21299 25363 10253 7541 12784 14241 37091 22863 33480 10619 21859 11916 26604 11440 13166 12631 27750 24610 9592 22581 10528 9804 19154 10020 23545 24721 11142 10580 21963 31999 12365 17582 9878 29687 12309 31237 16967 10104 20738 13626 26870 9947 20654 12825 19904 24010 20166 32523 9516 10121 17352 9463 14725 17285 18646 23463 10850 14363 20303 10225 29862 31888 16862 17347 17121 19704 10443 18655 8634 15207 12404 20364 7716 15537 9935 16413 7536 9570 16193 10017 21771 7467 14919 23425 8978 6814 23754 12087 8725 19592 10086 17186 7344 7656 16860 10066 24177 12047 21367 11475 15539 14633 28505 15816 30534 19229 38919 11525 15601 29526 14008 28330 17543 12044 22800 12244 15455 9315 12520 25442 14149 21173 15427 26176 21232 12089 22085 11216 9107 22536 21058 11705 11892 25537 10472 19383 7495 14224 16636 13482 13427 11481 19055 21864 23777 12338 19182 8742 10917 15928 26272 14192 13075 26853 12362 22895 11873 6711 7476 15704 15146 21399 8459 17591 8881 oxoproline 35020 47491 99528 69975 128366 53660 124695 23830 48156 41237 98478 40515 33778 99914 56923 93068 112440 62481 57268 31608 88341 40410 21149 24575 84160 42426 76087 46226 74511 36547 45302 39858 28011 86912 46202 77876 51280 92369 43756 74503 27619 62590 50875 110032 94041 48144 100820 35402 38846 96887 50875 128150 90252 45982 25212 90567 102266 46732 79536 44233 79884 30823 112765 51472 48764 95949 58037 104628 43462 87266 61976 107175 99648 58370 79280 44699 46481 96006 24969 61836 35341 99493 90026 46926 42604 81362 39539 79752 96834 42267 120983 35986 84537 41380 88104 39667 80978 64499 97645 45462 100129 49199 94906 53058 51001 94571 47519 88751 53492 114101 120754 36164 63164 70332 28844 26596 78328 42761 112453 41609 21772 79202 37346 107940 54479 108190 51707 109290 37754 77569 61385 97473 62741 105273 32414 50581 105698 41324 90978 95879 59631 99036 49137 66212 65101 41681 92149 57371 75202 56915 116884 74553 36252 64984 31219 17746 55252 58147 31266 24655 51286 17716 53445 14042 43944 20528 39602 67853 33256 92541 29481 82009 48750 92801 34580 27874 29421 53426 33729 35043 95059 28166 70566 28246 17388 19423 69395 44762 76478 17334 61375 20330 oxalic acid 254374 175482 9601 163513 16671 205803 6316 154450 14115 148248 10414 167469 96076 14309 68949 10910 11474 110466 3402 82576 15268 65350 90895 86551 16609 53449 7745 74589 7588 46360 153837 83479 114734 15520 135364 38098 120917 14638 87016 14057 97332 100204 149168 15168 13057 117903 10563 106680 63942 8116 90314 12536 17657 131442 69458 10505 21680 207670 22317 182639 12297 173211 16987 139668 54304 15004 70492 20216 60302 17188 69599 10970 11177 73051 13442 72489 66209 10338 44527 165319 159422 11516 18398 202143 66035 9059 100205 10557 7933 85537 19119 100014 14058 81146 5451 71887 8522 148428 20181 129198 7675 125481 7347 183332 146127 5372 75586 45032 90298 16584 21929 168860 89267 6221 233532 134656 22672 101849 10403 79850 86079 7089 57319 1180 60191 4117 77453 14395 62609 14973 47230 11671 38746 11050 47536 63069 13253 110551 5748 12548 86719 14984 52815 140358 87315 95216 14980 135985 25584 97418 14685 12081 231716 12045 168897 114692 11875 8280 155091 96300 12671 189589 10498 101785 10207 117850 7805 13352 126068 15824 195561 13847 255031 21342 172785 221277 118602 12379 96180 189481 11859 147130 20957 252238 122491 144028 7665 269479 15238 149487 12965 158387 ornithine 12855 8369 25621 5393 14472 14680 46497 6670 16074 8696 23026 14374 11007 29410 5738 24388 33063 14435 23911 9584 14155 5214 14027 13222 22962 11002 21537 12341 11492 4382 7234 17073 11257 42560 11643 32461 15040 35500 16113 38061 14881 15101 14012 35987 19223 10641 42814 6575 7394 32331 14168 39078 27947 12254 15210 20674 26889 7493 30388 12984 17887 6356 22115 7963 10205 20432 10436 26599 10674 26551 19836 48350 42356 14392 25126 8965 7403 15282 12783 13514 9812 20056 31053 9761 8504 21457 9218 22721 21914 6948 14270 11132 31305 12519 22733 8418 19631 10234 32079 7636 27280 12560 22843 11038 8575 37613 12036 25989 8736 25941 22302 12582 7231 31365 13766 12512 18743 7687 18573 5688 13603 21255 8136 27857 10032 25757 9535 14602 12073 28915 11490 28375 11244 21226 10918 6919 35492 12846 16496 21693 11737 30934 10518 17876 5745 8213 39383 17818 18509 12551 46951 34569 9472 38744 10190 13104 51303 39498 14930 9378 51947 13554 31723 17804 40518 15066 36729 47500 11959 38655 13822 28896 19794 49312 16696 13418 13152 23847 16087 11020 39797 9433 28488 13067 15982 13864 30019 21189 49605 10435 30122 12514 oleic acid 2372 2321 3670 1824 2971 2946 6148 990 1861 2128 5173 2622 1887 6034 942 2132 1790 923 3649 2150 4599 2004 2223 1925 2733 1470 7521 5814 2507 1376 700 2851 4445 9971 9138 14665 1802 3325 2276 4764 2411 3037 2568 6832 3575 748 4834 1480 824 2108 836 2220 3219 1437 2252 1855 9135 3812 1734 945 10757 4379 10509 4431 1362 2721 4313 8274 1679 5124 4338 6671 4832 7175 8376 804 1478 2805 2314 4102 2253 3666 3720 1791 3490 1826 1559 6318 8632 4449 2472 2286 3277 1399 1742 687 2559 3106 3352 1255 1502 1497 1684 656 2163 4139 2520 5768 264 647 5637 2365 1488 9904 5044 2237 4946 2200 2747 1067 2110 3612 1666 7147 3573 4581 2757 3024 2907 4670 4000 6503 4534 9931 2155 2871 7262 2534 4952 1655 973 3016 1361 3221 1455 2191 4814 3281 5273 4325 5456 1574 659 2992 1465 2154 5329 3513 2151 2993 5835 2579 5066 612 1255 3633 1124 767 528 1263 2548 8431 777 1699 376 2451 2821 5184 2468 2762 5949 1968 4102 2687 645 1208 1913 3443 4486 1150 2224 2136 N-methylalanine 2696 2778 10691 907 1959 2494 9381 921 4111 1681 6168 4473 2453 4493 2485 3797 9059 3380 9487 3426 6988 3542 3531 3083 6558 2524 8032 2979 10116 4217 2786 5169 1729 4354 4214 8144 2476 4825 2906 5116 2744 2558 2111 4294 3148 1171 5082 1328 1971 6549 2996 3502 4526 2870 2771 3413 8193 1918 7959 2872 3956 1703 8979 2892 5742 10607 3756 7432 2869 6614 11619 20091 8808 12112 17400 2507 2840 5319 5032 3819 3809 10019 12078 5433 3984 7001 5018 9610 8337 3813 2398 4262 8938 4292 5996 3079 11869 6081 8300 6147 11989 3861 7187 4064 3293 6576 4585 10636 3420 7553 15378 5000 1249 11364 6465 4803 9825 5709 7327 2798 4783 11895 6433 10640 4574 7996 4944 2539 6749 11265 1792 2307 4848 9568 4402 3752 16305 4895 8104 9281 5075 8157 4487 5194 1165 5272 7125 3878 10925 7755 7048 7507 2680 9332 3738 3772 5713 11230 5295 6142 5708 2527 12449 5513 8646 2160 10233 6225 3667 8547 2873 8042 2072 4662 3082 2899 1918 4079 3081 1816 4199 1572 3478 2523 3701 2943 9750 2857 6641 3279 9075 4282 nicotinic acid 665 442 73 350 45 477 30 313 71 333 98 437 174 103 152 70 69 249 74 201 66 163 176 174 72 108 62 138 124 108 362 148 262 94 296 58 259 79 204 58 175 231 185 67 83 367 63 294 185 87 167 85 66 264 122 74 79 445 55 482 95 441 82 405 135 98 139 69 182 54 196 39 62 192 88 196 141 75 133 479 358 58 111 648 214 62 373 96 85 242 60 256 54 128 76 163 83 378 112 352 97 309 108 542 438 66 101 52 220 107 63 575 254 60 492 321 89 274 89 254 177 80 128 71 214 96 276 68 166 100 125 48 111 85 134 102 91 241 116 65 233 51 138 486 225 244 60 317 54 291 75 75 592 89 414 290 65 57 490 255 89 463 60 266 68 260 79 51 258 58 506 69 592 84 358 572 281 70 215 485 68 368 83 588 290 324 77 1030 75 298 73 355 naproxen 896 52 96 62 85 43 107 62 48 72 122 926 85 138 11104 26577 77 41 103 86 105 32 829 734 203 66 181 73 98 55 12549 908 73 101 56 82 50 132 58 93 844 59 66 176 91 59 104 81 56 121 83 167 168 68 816 101 76 38 120 44 120 41 118 61 65 135 74 167 53 111 68 128 179 50 85 57 44 108 807 48 776 274 88 75 34 64 126 85 178 63 98 749 88 78 25940 12362 84 35 218 54 137 78 24435 64 17392 28871 56 122 64 120 83 822 69 912 585 777 842 527 125 55 757 124 50 12126 6281 123 72 133 53 101 53 126 81 136 717 53 139 849 84 590 371 157 57 70 80 574 141 51 910 43 153 140 46 70 49 722 72 51 55 49 153 46 102 33 83 62 142 109 41 118 892 151 98 125 74 903 43 101 57 46 154 13275 28373 961 47 69 103 53 138 45 135 746 N-acetylglycine NIST 142 92 114 77 151 57 90 57 102 148 402 91 99 225 80 129 86 48 107 55 106 55 67 136 94 74 129 31 190 71 76 87 58 133 335 549 85 165 81 100 119 60 204 344 136 97 90 52 32 108 92 128 91 90 117 116 212 89 147 111 118 75 151 113 64 195 113 194 153 296 307 537 197 120 197 70 70 194 76 137 52 211 172 65 58 96 177 152 425 195 134 96 85 43 138 48 83 97 169 52 223 123 95 81 59 114 124 113 87 170 146 68 63 104 76 89 119 102 113 70 120 76 46 191 103 108 87 89 102 115 123 131 46 103 75 56 297 72 91 126 73 158 76 91 49 85 89 71 106 131 119 100 43 147 79 110 179 109 88 66 162 54 99 99 183 81 139 155 73 137 50 116 87 138 72 94 100 175 114 86 200 36 142 44 113 82 123 134 181 115 162 131 N-acetylglutamate 302 274 338 400 1094 404 337 207 206 252 435 360 81 444 132 538 342 396 230 159 641 162 215 296 330 132 256 302 700 149 148 374 187 250 204 306 279 405 188 291 292 358 275 439 569 307 378 201 148 399 211 680 550 254 351 444 290 294 347 231 664 198 379 236 97 224 188 269 123 268 299 299 316 178 357 141 128 527 241 252 241 269 244 185 121 189 161 188 291 198 647 199 336 164 279 159 313 272 376 283 295 225 272 240 191 168 156 271 186 302 400 335 108 193 128 227 288 226 485 173 193 293 82 293 162 254 126 385 128 207 303 314 241 496 235 161 427 302 399 369 298 308 109 175 227 181 249 224 335 228 438 478 334 499 406 70 323 650 379 180 495 186 181 87 146 258 168 373 215 638 307 376 430 390 215 411 193 303 236 300 712 205 503 348 105 271 582 258 530 276 542 196 myristic acid 649 522 1018 656 488 580 911 436 968 827 1521 937 537 1205 369 747 615 596 911 508 826 417 762 528 1122 645 3786 1459 1129 438 295 731 963 2628 1103 1660 734 1259 579 1137 564 723 703 1738 1062 369 1042 563 524 1053 612 906 1031 573 604 1322 1653 790 903 539 1475 630 1480 944 414 1054 867 1686 461 1155 609 834 1326 752 1018 500 305 900 619 1238 743 938 1073 537 546 944 535 1041 1638 940 877 766 952 501 635 425 613 541 1196 350 762 570 544 375 540 913 482 1012 257 656 955 562 459 1145 762 752 1321 699 1052 461 666 706 467 1085 516 1054 726 898 686 1192 707 1223 1004 1409 690 651 1512 700 1110 1011 653 1004 556 1071 589 748 1667 730 1292 852 1326 778 439 1256 562 505 1110 1326 717 684 1583 509 1063 521 634 974 1015 518 541 785 1182 1007 583 947 436 760 1087 153 702 687 1362 576 959 699 325 410 890 1140 1557 457 1281 669 myo-inositol 4867 3170 5749 2525 4694 1776 5774 2627 5082 3245 5950 5429 1656 4662 7758 7054 7206 3912 7832 4848 11652 5554 4434 3939 5754 2870 18292 4799 5321 2233 3196 5431 3627 8349 6265 10269 5151 9658 3780 6949 4768 5149 6292 13693 8406 3321 8565 3503 4412 5104 2585 9014 6232 3088 4613 9818 8224 3574 7302 4251 5726 2271 7313 3392 2568 5342 4123 8117 5463 11640 7171 13808 7893 6907 9405 4563 3999 7177 4319 4099 4213 48690 6367 3229 3547 9068 20848 6642 12977 5878 4215 4264 5994 2881 6713 2933 4985 6312 12012 2781 7989 6034 6753 4071 2634 6479 4112 8303 3329 5786 11781 4714 2201 10316 4168 4195 11246 6322 7015 2518 4082 4932 2442 5781 3019 6474 3141 4455 3578 6746 4674 7978 3747 6990 4064 2005 6949 4892 3426 7058 3612 10874 5554 3297 2092 6761 5708 3201 11972 3322 7278 6574 3391 10622 5394 4175 7117 8310 4872 4400 5092 2228 9645 3663 7511 2785 7005 11054 3082 6965 5113 7689 5734 9803 5763 5085 4535 7642 5753 2911 8631 3966 8483 5185 3289 3946 7511 4103 6132 2728 6171 4213 methylhexadecanoic acid 1067 846 1864 824 1633 953 1808 763 1179 965 2740 1176 799 2307 1058 2380 1345 788 2121 1101 2348 1062 833 729 1970 1046 2438 1777 2030 825 797 1136 1258 3087 1773 2562 892 1887 1285 2898 1004 1241 785 1595 2333 652 2008 921 875 1965 1010 1709 1926 910 827 1928 2638 1031 1314 695 2518 1041 2614 1878 1033 2134 1237 2438 947 1583 974 1379 1722 1281 1947 763 1051 1776 938 1074 1496 1690 1925 867 1184 1665 856 2548 1509 839 1209 1435 1686 895 1724 760 1667 1109 1785 858 1759 880 1679 705 885 1581 831 1921 715 1353 1953 801 661 1988 1091 812 1627 945 1642 756 628 1727 1093 1855 973 1687 1027 1529 1092 2100 1188 2298 1602 3025 863 1108 2227 1059 1846 1391 1048 1749 1007 1323 716 880 2166 1067 1531 1139 1861 1992 1047 1936 956 699 1947 1831 994 1161 2079 845 1842 640 1551 1358 1317 1284 1316 2022 2512 2077 1036 1595 819 877 1737 2823 1341 1101 2272 1105 1793 993 577 619 1590 1378 1985 799 1773 713 methionine sulfoxide 112 167 378 168 287 188 361 175 278 138 281 128 130 464 98 436 473 235 313 89 370 175 94 107 633 187 256 110 290 130 109 135 89 350 251 420 130 423 181 399 143 99 170 498 494 193 530 162 118 604 225 428 548 134 94 950 636 218 379 227 289 151 393 159 262 512 184 808 191 386 192 380 280 263 550 135 142 253 125 144 115 498 356 137 112 331 253 489 323 106 287 137 441 109 327 122 352 122 431 169 384 124 506 171 118 350 207 453 216 439 371 120 226 488 177 95 404 232 489 109 118 252 158 577 224 461 105 208 273 523 122 596 229 285 103 114 394 148 316 260 157 480 206 146 128 193 492 106 472 118 414 486 129 353 174 96 515 229 111 113 318 69 195 163 453 133 327 285 193 490 137 424 152 258 142 140 146 195 149 117 237 183 643 132 120 195 331 213 354 166 283 125 methionine 726 672 2732 655 1254 434 2530 374 1631 551 2269 1023 701 1042 1137 1150 5650 1833 1711 424 1505 989 843 793 1490 631 1520 406 3065 1349 1095 1671 436 1157 809 1817 557 1130 610 1262 805 619 693 1641 1139 678 1431 558 769 2573 1205 1796 914 585 869 1517 3213 610 2276 979 915 450 2668 646 1456 2342 1628 3065 1065 2093 1799 3272 3371 1891 2386 1143 1277 2097 1312 1080 1064 1950 2148 1163 1575 2694 1011 2829 1868 821 1830 1304 3814 1482 2236 1023 2231 1023 1681 1382 1672 1055 1885 506 870 2579 1071 1728 1192 2182 2677 1871 939 3463 1497 1387 1650 1071 2734 1015 1377 2361 1202 2549 1357 2415 1637 1990 2080 3479 1068 1842 1276 2445 1269 1090 2321 1475 2123 2972 1265 2072 1285 1510 941 1039 2449 939 1584 1071 1918 1202 586 1919 728 1254 1634 1558 620 764 1500 653 2308 2502 2566 669 3465 1655 639 2236 868 1145 626 1274 725 897 696 1170 677 618 1693 464 954 737 1260 1185 5024 1075 2070 793 2301 1322 methanolphosphate 269 182 498 216 539 222 405 330 436 319 946 372 288 707 520 582 107 437 845 317 1430 518 191 268 593 279 695 258 548 282 169 382 179 442 236 360 221 517 213 493 279 200 500 666 527 165 327 183 342 709 340 396 715 281 241 655 598 388 570 190 931 256 545 273 185 308 211 509 168 238 164 188 263 190 402 271 311 471 339 169 215 419 552 251 227 331 236 635 814 315 907 430 482 283 180 322 525 223 781 224 630 314 406 232 327 422 209 477 167 389 542 230 136 250 160 274 584 226 480 152 344 601 212 658 257 426 277 420 260 543 321 658 312 932 158 290 667 323 1182 471 253 573 280 266 449 238 607 339 459 453 541 399 164 356 246 194 466 317 255 193 355 199 331 236 414 191 351 430 407 974 175 278 234 537 264 221 248 389 184 121 375 214 689 217 185 270 577 189 641 206 354 187 mannitol 6535 2236 4820 3512 7057 242 3946 5228 9947 2019 4355 7335 1522 4452 4062 12721 6550 3490 3390 1700 4331 2906 5923 2755 23274 13724 7929 5052 15276 4268 6095 7526 1729 2719 2847 5128 1959 6990 10367 18679 6889 8158 2227 4032 5656 5360 14279 2191 11770 14040 5573 18457 25115 10228 6110 24658 6414 2615 10059 4675 3109 1848 4588 1972 2031 3683 3470 6879 8450 16239 2489 5778 3780 4480 4786 15738 2987 5603 6303 1702 5756 30980 5265 3026 2491 22453 17404 4682 4738 2253 6113 5674 8115 4282 12105 6054 4931 3396 7438 2878 4781 3818 11910 2906 1169 3383 1731 3567 1855 6257 5874 6415 2031 5611 1196 5977 15642 9329 3736 1680 5537 4656 2248 5174 2618 5160 2491 4421 2050 4510 54233 89377 1989 4253 5442 4002 3890 6638 6890 3973 2094 12469 6838 2084 3148 9410 3631 1775 17241 1721 3539 4778 1489 5237 2178 6410 4472 4332 2201 1775 5399 1818 3454 6510 59713 1829 13192 4988 2648 2694 6779 5426 3038 5266 2388 6665 7296 12107 51237 1328 3314 1819 4075 6998 28446 3207 4757 2395 4732 2569 6555 5872 maltotriose 122 287 126 41 85 59 102 45 89 88 112 164 66 88 945 164 121 132 95 127 141 228 108 119 45 54 117 76 158 44 63 149 351 129 132 111 108 261 187 98 93 149 60 121 152 72 96 41 43 108 57 133 90 61 96 97 119 48 169 152 200 52 69 110 42 200 46 134 55 104 72 83 86 64 223 74 48 151 94 108 208 100 105 110 59 183 100 161 134 75 118 110 131 95 88 54 96 125 98 64 128 61 91 66 89 228 53 88 55 90 113 139 63 116 56 138 82 71 194 59 136 144 55 108 133 108 72 73 81 128 70 160 91 79 85 57 174 125 97 58 40 93 58 78 48 49 117 62 70 84 133 167 259 195 89 173 333 283 525 171 218 108 107 126 331 103 129 142 63 103 147 135 463 131 75 129 72 115 137 157 239 84 232 178 154 58 105 97 112 74 237 113 maltose 156 352 292 31 152 68 216 72 79 77 91 174 35 145 870 216 310 170 147 172 381 285 113 131 130 64 321 141 205 77 91 159 426 503 64 121 64 256 83 214 158 234 93 66 459 35 150 65 54 157 57 194 276 76 132 139 90 58 134 124 127 68 152 90 72 124 48 61 59 111 63 234 94 31 380 123 103 348 133 78 392 556 164 149 98 101 438 135 186 78 108 401 125 49 140 62 66 72 122 141 386 106 138 189 58 677 85 166 85 131 247 157 70 102 79 121 121 64 187 58 144 134 75 170 56 99 52 46 235 196 171 271 326 70 96 39 290 171 77 118 189 346 169 64 65 45 215 47 106 47 307 327 174 413 143 136 1329 552 270 70 249 145 456 142 1702 72 228 241 138 126 181 166 946 281 55 176 122 186 637 412 493 87 219 176 867 66 256 121 266 56 238 134 maleimide 164 184 2614 164 1140 245 1772 107 1936 157 1997 118 439 1827 194 3077 1427 210 2728 194 1753 152 223 209 1366 282 1598 318 2993 107 151 252 173 1999 311 1701 212 2688 266 1930 201 172 173 2017 3885 150 3052 215 156 2017 190 3432 1341 248 193 2877 1622 196 1609 178 1286 99 1679 269 233 2076 361 2774 254 1288 200 2009 1535 226 1725 229 218 3965 124 288 161 1406 1487 169 203 1730 144 2247 3086 285 1380 145 2894 193 2324 213 1688 148 2166 97 1312 315 1675 2144 266 2776 117 1069 141 2108 2015 219 224 1506 110 162 1796 307 2815 98 164 2072 165 2147 161 1981 245 1319 192 1564 145 2478 208 2057 125 182 2155 183 2825 1385 193 1729 175 308 191 225 1789 180 2018 158 2512 2307 290 3016 217 200 2803 1374 341 274 2058 136 1634 232 1361 178 942 1778 189 2152 195 2118 244 2868 140 178 300 1109 231 180 1734 803 2063 252 160 252 1568 256 1613 300 1884 226 malate 139 125 186 105 163 167 393 166 244 1602 125 165 64 92 217 262 288 154 292 181 280 144 132 133 193 131 7981 158 307 158 122 179 179 399 131 197 139 219 111 150 160 202 137 268 279 121 332 170 143 98 104 189 246 140 148 300 232 108 373 229 229 104 211 145 107 225 125 206 85 205 165 321 322 178 187 142 202 279 133 195 168 169 138 132 112 229 88 170 218 120 173 150 103 128 213 102 144 180 135 114 168 116 199 109 116 327 118 203 98 145 342 164 89 456 254 144 264 155 193 78 136 135 125 146 81 149 90 187 122 174 176 356 894 188 148 102 345 165 181 300 182 170 98 173 120 182 315 149 225 178 329 268 155 222 131 127 351 372 262 224 217 152 500 189 180 109 322 483 127 285 177 196 191 190 321 179 211 342 147 180 444 118 256 161 126 144 255 188 318 107 209 139 lysine 16107 15701 38562 13847 27566 15024 44375 11570 22022 13827 30586 18568 11338 31946 7903 34342 38400 17852 22625 10520 20904 8840 18017 16129 28346 15535 21792 12782 18465 7550 14640 18787 11150 34702 20716 42004 18704 39565 16966 36198 19606 14823 14543 35178 28653 9290 35012 11151 9896 37619 19406 32570 39243 19612 17718 26538 31414 12871 31674 15756 21594 8117 32604 13230 17262 32116 14785 32300 12243 27744 18331 43431 37522 25017 36821 13584 11712 24012 13968 13254 13532 26643 38598 14152 20479 30291 12440 38408 22801 8661 26627 15474 41089 18597 35097 15522 32787 9827 37385 17149 21941 18377 34233 9174 8906 28783 13279 25663 13118 32723 20728 15216 14080 33704 15144 15952 36848 17847 33535 11885 17598 33593 14579 45624 20148 43857 18301 28117 14949 32802 9002 21611 11783 28359 11990 13632 31465 15951 27523 34078 14483 29976 14270 18162 13296 18788 33491 13335 37853 10865 30544 33925 9429 43512 15220 17891 32476 40392 14485 9982 45177 9256 28734 19909 45715 15199 37560 48856 17952 44272 17875 41665 18772 42103 20989 16336 21044 30217 19096 12191 37347 8275 26035 15878 22061 25231 43817 19822 45350 22078 52231 16402 linolenic acid 813 1793 3218 615 1056 966 4631 950 2060 727 4239 850 1584 6018 429 3514 2268 942 607 1797 3720 625 790 698 1076 1308 702 468 926 432 986 893 418 7216 5359 2531 1255 2856 1149 2992 735 438 776 3706 4185 281 461 457 1009 3273 1098 3139 3768 1300 675 2613 2692 1206 2145 1017 3229 1353 895 1411 1544 3894 1323 2498 1455 4974 1432 366 1525 2132 2670 999 612 2936 704 1301 735 1293 1328 578 1170 2602 1231 2092 503 1309 851 744 1089 514 2544 843 2417 970 1187 481 2195 503 2670 238 741 1309 933 1896 770 2128 1958 728 490 2797 1533 688 756 479 1100 392 642 3799 1603 2465 2296 3885 954 1056 1564 3585 188 4856 2323 6230 652 182 1246 864 4471 2063 370 3286 1263 978 507 317 364 931 723 1340 1659 2249 897 2822 531 681 547 1129 704 974 1757 807 1738 222 423 273 569 714 904 2584 815 358 306 1928 334 778 178 936 304 1690 1880 674 2750 783 246 492 654 1098 1504 414 943 731 linoleic acid 684 1005 1932 557 1073 1074 2695 560 1206 918 2369 756 952 3552 622 1534 1463 541 2115 1049 2118 763 656 568 1903 776 3039 1877 916 473 565 843 1355 4575 3242 5678 758 1789 724 1658 708 1358 838 2356 2486 440 2646 1035 609 1905 893 1844 2233 713 653 1481 3020 948 1213 598 3012 1074 3667 1514 871 2903 1053 2654 891 2910 1373 2669 2051 1831 2836 664 802 1798 674 1276 809 1780 1957 723 1488 1443 708 3266 2377 1131 1023 796 1478 572 1503 508 1391 1472 1857 525 1334 716 1631 480 670 1460 1081 2735 381 1233 3327 695 512 2374 918 631 2708 1115 1691 435 617 2215 920 3155 1298 2258 939 1201 926 2110 1416 2697 1496 3616 712 1282 3061 873 2589 1109 520 2022 729 1168 457 1083 1998 1230 2609 1509 2352 1293 493 1605 732 610 1988 961 570 886 1961 950 1459 233 440 1169 455 387 547 1474 752 2743 416 1073 228 737 1068 2093 1222 1047 2450 814 1791 721 170 569 920 950 1304 410 842 601 lignoceric acid 87 166 407 134 214 191 77 107 159 84 805 254 280 1236 226 403 242 152 243 264 372 96 173 97 362 207 321 163 410 123 170 149 285 462 174 560 245 472 561 878 540 96 174 646 325 226 468 71 241 217 261 357 148 217 194 325 457 344 151 76 180 478 345 456 104 333 266 148 272 280 179 104 276 185 124 239 209 320 897 156 946 213 1088 138 240 273 211 554 510 214 844 782 285 163 156 173 194 200 252 175 171 216 352 84 119 241 177 153 190 263 273 228 147 244 177 872 516 74 274 90 598 238 75 355 224 312 213 689 274 355 575 586 133 426 536 179 360 843 275 511 47 429 333 181 92 86 275 222 297 139 375 387 242 284 179 341 541 315 854 298 578 395 456 183 774 371 568 344 117 1022 336 446 874 334 650 175 182 346 247 147 384 2820 477 283 219 354 744 382 529 795 834 215 levoglucosan 308 91 184 92 175 111 202 702 1197 431 961 324 273 692 989 2120 101 112 516 317 220 77 292 233 498 235 546 326 259 117 1044 346 795 1836 196 197 376 674 157 296 286 428 124 352 726 120 709 337 190 691 386 194 506 269 282 268 143 120 233 99 652 267 151 159 87 253 101 139 279 632 46 68 355 36 169 111 360 658 283 247 226 1270 1025 659 294 169 784 586 202 48 162 265 455 195 2056 1024 155 59 226 88 518 132 2137 302 278 441 231 493 350 714 111 260 84 188 108 274 221 180 2680 1177 263 209 102 148 94 382 188 128 423 799 138 160 121 143 265 468 115 293 741 160 112 791 431 76 158 166 121 134 449 88 260 1301 668 105 62 206 1240 272 70 140 192 616 161 79 382 93 319 191 68 115 319 513 293 503 55 311 193 237 109 162 331 554 1189 329 113 224 215 236 309 112 219 272 leucine 11984 17287 64107 4450 6512 17214 77247 12222 57099 15878 57522 22891 18850 31903 17178 20196 85149 26287 76039 21972 26968 14306 16863 16187 51910 21385 51136 16851 47606 20970 18027 28488 12354 28488 17628 28414 19757 32479 18138 35259 16973 17305 16269 31362 28290 8879 31042 13153 14696 32753 16801 22129 40173 22152 15929 27335 61907 13939 33777 19403 12867 7933 41638 15400 26348 49862 26405 60578 17937 40576 25267 82934 69253 54080 70628 24759 32485 56246 29037 22942 23425 76683 55952 29067 32034 48890 44734 74686 45886 19962 14605 28248 79005 37427 42564 18558 60774 19640 33511 37613 33319 17086 39192 10496 24712 59969 27885 45401 24813 50112 62241 34529 6438 60165 28990 27497 78215 33183 63003 25140 29055 62470 33553 69486 30419 57740 33683 16061 43164 68776 18068 39934 27997 47933 28604 18739 56945 30053 44335 52324 21340 54355 29211 56200 7958 29318 82206 29320 81710 25995 64734 32974 15827 46774 20988 23660 34296 36673 17899 27756 26568 16864 71283 31098 50995 21647 53589 39318 16233 38975 17582 32814 14949 28231 20055 18332 14630 22539 17647 18283 38681 9852 19945 17422 22556 17790 53850 25055 46850 16017 38050 25641 lauric acid 1520 910 1661 849 1621 1227 1622 1902 3229 1019 2429 1475 1107 2630 955 1972 1284 1054 1835 1000 1842 845 1463 1246 2001 1109 3360 2294 2448 929 922 1603 1559 3070 1525 2611 1203 2214 925 1683 1450 1558 986 2132 1616 759 2131 926 1002 1660 997 1871 1906 1058 1352 1876 2081 1186 1811 983 3136 1161 2332 1363 897 1945 1267 2246 855 1561 1015 1333 3930 985 1927 911 732 1488 1504 3719 1528 5943 2066 1222 948 1684 2980 1678 3188 1611 1451 1573 5430 2656 1542 867 1208 1336 1729 793 1033 887 1775 727 2529 3735 1069 2197 599 1408 2440 1549 759 1571 1108 1535 1727 1019 1885 863 1228 1427 910 2305 1086 2136 1377 1212 1283 2184 1506 2757 1202 2503 1380 1207 2454 1923 2321 1746 999 2817 1309 1482 984 1094 2523 1489 1757 1491 2832 2061 1254 2532 1249 1185 2023 2550 1270 975 2469 963 1558 963 1370 1463 1894 1125 984 1548 2507 1637 1942 3217 1017 1650 1884 2644 883 1378 2594 1472 3036 1620 877 1068 2183 1687 2464 1092 2198 1328 lactic acid 69172 43190 100212 153848 284002 106763 227175 59238 101255 26571 143670 69261 17945 69365 69712 146354 155066 100332 174403 103198 194016 62595 65467 66863 82140 35776 152387 103378 120208 35983 60671 88136 68923 224707 36463 98496 63681 140005 59095 98824 64508 90429 24511 92430 157720 46150 170421 58266 25396 78424 28026 128690 79176 36311 79079 100824 89592 30160 106311 51867 617305 180166 121022 60604 32617 100796 34816 82232 24000 75493 90115 169115 200881 29822 63579 21437 63460 137707 66531 103628 48438 71337 65343 22564 23629 76402 29165 14996 114973 49012 286442 51165 88971 28853 128585 49298 68688 90811 94246 28336 128384 29930 137514 70139 125757 210141 18941 49886 31693 108707 179996 71345 144744 205590 112973 68497 100441 42737 125879 36418 62312 80353 28073 75530 22599 76614 27360 267440 47850 109009 89112 174276 50545 106400 59840 51742 180899 39352 126124 122136 124254 56206 13703 103699 118604 33966 175333 92591 111551 82870 198175 170975 80678 182123 110730 41782 275372 248863 133022 129578 158193 128448 249666 45210 111068 52239 110390 311016 34377 109878 74650 162727 54442 112809 154555 79440 52030 111467 46856 127521 288400 19567 107327 68266 47096 59768 113108 107348 184837 28954 105904 65404 lactamide 119 104 281 227 471 173 378 89 129 78 327 175 83 150 125 204 230 158 267 134 268 80 172 133 137 91 271 143 297 73 94 160 155 342 108 141 161 218 110 155 147 106 58 221 244 103 268 59 34 160 59 189 148 50 98 133 201 76 165 87 892 428 182 157 50 224 73 118 44 179 68 192 217 44 105 49 89 281 115 193 111 111 156 52 37 106 62 143 260 56 357 94 183 78 162 88 111 201 152 75 227 53 281 155 103 253 64 119 54 99 210 77 183 210 159 100 192 80 227 78 103 187 56 162 60 153 63 337 101 282 178 410 97 223 123 123 226 160 179 264 132 161 42 211 186 27 246 141 124 151 272 282 164 372 178 110 381 377 220 171 214 194 322 97 221 53 206 479 88 200 97 252 99 173 228 166 61 176 136 214 474 76 239 130 99 118 232 176 228 85 218 113 kynurenine 87 123 96 73 131 76 200 101 142 69 249 137 49 181 59 146 103 107 171 124 257 130 106 81 142 83 155 88 267 166 68 124 95 143 114 191 60 190 122 189 99 124 83 186 247 128 160 131 105 195 132 273 181 106 111 138 163 51 191 78 158 75 192 93 100 240 102 275 111 171 94 122 197 109 116 73 149 176 93 119 49 425 136 65 70 158 186 177 227 126 107 120 54 45 181 49 189 37 152 142 141 135 227 88 73 155 211 155 91 258 129 121 67 160 120 80 135 87 288 55 95 277 92 198 101 200 99 106 85 200 87 122 109 244 77 144 163 110 176 951 25 86 80 99 133 104 162 57 138 46 174 153 115 176 124 144 65 142 80 103 210 99 230 73 195 126 223 256 52 46 128 153 91 133 188 81 170 265 71 72 190 42 320 124 120 87 328 47 192 90 156 176 isothreonic acid 350 589 1122 1047 1635 430 844 841 1628 603 1182 385 377 1073 683 1591 1156 548 1354 818 1610 659 335 319 1537 711 2043 577 805 412 727 392 456 1828 728 1144 705 1272 682 1296 317 729 606 1287 1877 517 1495 785 680 1064 577 1238 1808 804 342 1839 2128 642 1182 673 962 316 1198 639 683 1609 766 1991 630 1670 723 1240 1078 759 1239 601 874 1653 311 788 430 4929 1164 602 387 1364 2239 990 1412 581 1704 459 1208 433 1389 676 1111 473 1600 518 1390 768 1731 793 399 958 687 1799 561 1625 1028 353 729 1124 460 316 3560 1939 1434 384 294 888 430 1249 617 1181 459 1597 493 1295 513 968 794 1306 469 482 817 570 993 1344 751 2095 962 718 893 1941 947 615 4073 522 979 825 348 1045 504 285 392 606 340 363 360 199 688 233 657 162 478 1003 342 852 382 1125 516 904 610 343 610 1409 530 401 900 581 1362 368 330 223 371 475 655 187 420 316 isoleucine 16698 14339 31454 4608 8651 15730 37260 11266 22124 11951 26971 18306 12970 35384 12142 23297 48275 25460 40382 20894 26959 12534 16434 14894 41372 22174 24481 15038 32123 13899 11888 21061 10544 26659 13462 22464 16445 27941 17184 30532 15568 14448 18044 35104 33773 7067 26144 14349 12459 37585 20548 18281 43265 22937 16632 27828 32935 13432 31936 18057 14891 6206 23564 10948 15701 27560 17574 34023 10507 22426 15816 31132 32020 32094 41152 13177 18785 32701 18014 15036 14722 60118 26376 13600 21299 26480 28209 42766 34819 15729 8793 18734 61511 31066 24164 11727 34100 19193 21781 19120 16677 11346 25723 8247 11024 22542 13847 27522 15101 31925 37516 17824 4321 41460 22124 17540 28171 15740 37440 14809 16405 28783 14599 36242 20332 29537 16263 8632 22313 38558 11075 22043 14269 25620 14415 13728 29599 21053 25560 25165 13740 35757 20154 28655 4856 16085 39865 14520 30001 13912 33740 31892 15124 36617 17523 14726 30356 30911 16106 16538 30490 13200 35816 18606 35380 14106 31700 33553 16741 40557 17125 35185 14178 24572 19269 18039 17245 27107 21779 14446 32006 9835 22594 16953 17918 22192 39350 17850 26978 14947 34434 15857 isocitric acid 424 297 306 167 215 260 141 252 186 213 163 467 138 308 354 345 148 307 368 652 255 323 444 360 216 444 244 302 299 305 299 386 409 514 548 395 356 383 284 210 342 517 343 261 417 340 316 470 424 215 353 481 208 388 307 505 125 161 303 339 299 268 324 288 249 326 195 167 389 237 232 143 263 477 361 461 479 381 331 365 273 637 382 212 296 474 705 371 208 263 111 365 229 178 253 290 355 309 248 276 213 302 285 244 204 165 334 469 238 279 222 330 173 379 595 304 380 597 324 252 292 267 201 319 362 365 358 181 190 228 398 255 343 201 275 251 246 493 323 188 446 366 457 327 170 566 179 266 402 298 126 235 409 205 422 268 258 299 338 346 342 274 202 262 353 219 247 389 343 458 346 398 361 358 363 333 500 440 403 366 336 281 397 346 252 507 334 333 329 254 197 306 inulobiose 189 91 178 105 161 111 89 177 262 139 187 210 79 204 93 203 191 139 261 176 154 141 146 130 481 292 3006 210 337 130 96 181 123 318 145 89 127 209 113 126 170 95 80 222 484 151 235 131 299 206 99 290 512 261 246 701 152 74 373 132 228 115 157 218 77 182 144 144 88 201 124 112 85 55 193 331 287 440 230 109 129 892 219 534 132 601 470 234 219 130 937 140 184 117 169 122 239 103 232 184 185 123 182 187 94 159 98 323 110 158 129 127 48 538 281 211 211 155 293 115 215 185 134 255 110 281 179 216 137 332 37 333 4534 158 126 158 129 290 341 153 167 319 295 306 121 150 258 170 232 97 372 264 93 532 326 152 188 265 158 84 206 129 260 92 955 37 386 540 120 171 286 170 252 417 324 185 967 328 178 171 140 239 544 198 473 144 191 149 256 145 288 143 inosine 49 35 257 36 443 33 193 41 145 53 360 59 37 398 61 121 80 42 96 52 108 26 33 29 250 39 126 35 461 44 36 34 29 89 42 30 25 142 37 39 47 30 49 304 160 48 70 38 34 249 53 125 370 43 45 320 225 48 93 36 325 31 375 42 61 340 47 320 34 254 20 82 101 45 376 54 35 198 45 42 37 220 713 36 53 336 58 451 122 33 384 46 657 38 127 41 268 38 140 49 81 46 138 54 36 150 26 389 29 497 126 40 30 64 43 37 598 53 461 43 31 194 30 494 39 190 52 395 26 71 33 172 37 349 43 48 166 44 235 462 43 97 40 41 41 20 82 38 598 29 112 138 44 89 38 40 176 74 39 38 109 37 165 29 351 31 95 102 45 478 42 96 38 121 31 39 51 282 27 38 148 42 110 44 36 29 328 21 83 58 173 38 indole-3-lactate 356 259 521 185 353 241 342 297 357 234 473 398 169 423 210 463 429 265 972 558 958 447 353 294 627 248 587 394 326 137 236 438 309 748 263 434 403 648 244 430 356 253 401 848 660 262 461 316 439 451 251 593 624 322 357 910 2798 1103 462 258 333 117 374 156 263 705 1356 2558 283 581 359 569 367 362 623 431 325 521 365 207 294 2206 550 373 289 832 926 536 613 263 319 319 402 266 461 216 730 200 772 425 263 440 466 135 163 334 145 308 318 690 347 350 186 417 220 346 682 402 880 367 340 1018 495 363 191 596 275 473 258 523 314 303 182 355 317 479 348 365 799 744 449 587 358 388 241 409 585 131 743 183 254 444 234 803 398 314 332 695 380 351 487 206 676 256 610 234 453 514 270 605 387 371 316 569 314 359 377 608 293 269 590 350 794 376 250 306 584 428 701 250 609 300 indole-3-acetate 582 328 808 235 625 616 1438 242 452 308 688 688 254 837 215 586 931 463 3759 2054 1209 451 605 506 1800 925 802 478 525 238 231 721 563 1502 238 524 282 629 232 459 653 432 286 647 2251 412 876 1052 2497 721 404 1128 2041 919 612 5473 914 377 1444 749 465 150 901 314 583 1413 310 799 376 864 722 1431 624 995 1307 2559 1143 1892 632 368 500 969 1033 467 298 4635 807 652 635 251 438 518 475 243 561 202 1605 276 1328 809 429 593 585 265 187 479 308 681 548 1425 580 608 216 487 288 610 329 435 645 232 529 1041 515 646 280 2906 1857 458 300 645 115 352 333 842 528 5721 478 633 10333 1041 510 1125 563 278 244 456 678 290 933 276 540 894 545 580 347 506 636 783 504 1194 930 293 2321 705 928 349 1403 860 528 1374 630 2649 540 986 441 624 560 1003 619 243 523 415 1277 628 406 364 753 354 510 574 1542 528 hydroxylamine 641 543 1465 458 1249 516 935 886 917 399 1617 601 454 1015 373 1066 835 391 990 372 1081 652 298 229 903 343 528 291 986 363 575 334 325 797 348 747 425 980 361 738 440 361 377 996 959 426 865 404 386 707 351 864 1280 535 388 779 1168 558 1484 629 2404 920 1280 576 297 1006 277 1213 602 639 310 610 942 442 1507 621 374 660 244 608 678 1034 1441 591 482 1427 808 2642 910 488 1051 569 1109 632 1083 539 1696 615 2043 643 1501 932 1827 659 558 1342 545 1431 136 1946 1291 694 435 991 426 572 915 445 889 769 371 1071 712 1398 463 1083 592 993 138 334 536 1547 402 930 511 410 1306 282 697 639 349 213 462 421 850 466 856 416 852 367 1329 1531 572 1749 536 517 2353 1389 682 601 2530 505 1526 554 1984 538 2077 1231 460 1201 650 1328 565 911 476 842 596 1241 444 579 1411 638 2047 1012 621 688 1800 446 1763 732 2038 576 histidine 3164 2373 5573 2803 4330 2062 6681 2034 4065 2801 4168 3477 2547 6165 1309 6136 6651 3130 4083 2105 3430 1595 6897 6171 6321 3876 3933 2880 3103 1515 2229 5922 2315 5803 5724 8573 3793 5673 4036 7936 7405 2946 3414 6868 4383 1865 4892 1979 3178 7042 5301 9374 5878 3415 7959 6851 5923 2540 6775 3559 3033 1257 5689 2394 3238 4335 4877 7483 2408 4424 2867 7697 6945 5794 5286 3344 3101 3589 5464 1867 2447 5137 8180 2913 3019 6290 2143 5404 3965 1307 3915 3180 6099 2644 5066 2759 4297 1358 4785 3427 2766 2284 5336 1433 1051 4348 2289 3740 3079 4529 2825 2952 2596 4313 3023 3676 5095 2470 4380 2269 6757 5794 3032 6785 4253 6808 4710 4444 2967 4529 1641 3060 2449 4302 3826 3532 5595 3281 3969 5937 2309 4216 3669 3162 2099 2442 4216 1880 5578 1600 4390 8783 1490 6646 1883 5682 9623 12853 3278 3147 18821 2591 10050 8492 15767 6056 17277 7381 6627 11057 4176 8701 3408 8833 2877 3008 5935 6546 4527 2363 6934 1148 4391 2543 6257 7185 12616 4138 14830 6842 18457 5148 hippuric acid 5950 2946 3794 1705 4074 5912 9405 2599 6314 1836 3387 6371 502 2830 4888 3783 8467 4364 2659 1609 3811 1479 1714 3128 2951 1446 3528 1761 4336 1924 1567 4532 1771 2559 2087 2334 2343 4114 1676 2820 3441 2440 1158 2692 2792 2081 3280 1127 1225 3345 1868 4738 3524 1559 2418 3183 3130 2111 2992 1819 4327 1576 3879 2129 1409 3308 1375 2913 1192 2634 2723 4599 4367 1851 3301 865 1416 4067 2071 4944 3694 3619 3393 2594 1567 2932 1674 3095 4058 1566 5818 3472 3233 1699 1872 1342 3853 6042 4910 2111 2685 1761 2212 2121 3958 7871 1420 3297 1731 3545 10777 5867 1141 2638 1051 3271 3550 1935 2551 289 1735 3566 1510 3432 1714 3406 1258 2871 1340 2830 3319 3838 1602 3437 1699 1866 11241 3216 4178 4767 2720 3005 1212 3678 1833 2376 5035 4069 3378 6469 12850 3449 4592 4071 5077 1857 3891 5256 6285 2665 3748 2429 5289 1245 2823 3537 1581 4747 1404 3567 4549 4643 3975 4127 3540 7977 1490 3530 1791 4468 9219 3043 3746 7754 2137 3992 6202 6633 7458 2548 5553 2541 heptadecanoic acid NIST 328 274 415 300 360 368 335 281 414 401 535 334 248 355 579 1308 281 249 381 339 403 196 303 278 869 421 541 453 437 369 709 330 305 847 403 391 361 486 291 394 365 387 301 383 567 256 340 274 351 474 318 378 474 400 272 389 639 386 366 247 852 345 313 464 335 629 474 582 341 380 222 325 369 423 495 288 264 421 306 253 407 546 718 166 341 288 270 413 678 226 409 418 353 242 1033 416 406 307 390 212 700 242 1207 360 662 1080 313 508 261 367 423 290 258 731 438 240 537 412 453 261 283 311 317 717 406 452 457 432 350 433 210 421 1717 551 328 275 478 285 538 414 309 489 406 213 337 385 393 299 795 424 373 361 297 321 298 345 439 272 306 375 424 210 267 248 689 220 393 386 282 318 534 678 271 419 236 341 577 433 256 243 310 462 1057 317 216 314 605 307 446 322 488 250 glycolic acid 439 731 1407 666 1233 598 841 918 1414 528 1047 336 531 1168 606 1286 353 516 670 585 1189 622 420 519 1469 569 1167 805 1084 585 623 501 428 1238 666 1017 750 1513 770 735 370 740 787 1584 1057 928 1077 766 589 1100 741 1502 1080 607 437 1114 1292 735 1175 724 1119 740 1063 808 918 1252 973 1357 674 1121 518 1061 712 593 992 602 755 247 358 793 391 1203 716 810 847 985 587 1022 977 568 839 333 1257 645 920 512 1218 638 1149 662 1192 657 1616 619 799 649 657 1080 509 1064 945 394 131 794 758 368 1216 1016 1056 351 322 617 101 1124 437 749 433 727 452 1168 465 882 639 945 437 582 1150 719 940 766 808 987 279 983 512 1250 1048 934 1638 848 1151 839 526 931 427 304 945 466 414 611 861 602 536 548 846 472 856 719 429 794 568 1098 729 1019 575 454 548 819 467 451 842 457 1138 447 577 443 727 539 666 627 1163 565 glycine 58601 41635 105050 91422 204831 30297 114595 34768 76919 56109 145716 63983 39445 118490 50847 121806 117693 44405 64355 24701 57023 20863 46173 46709 84018 37420 68712 28094 70556 26893 56837 64134 27002 94149 66134 130650 46499 108946 57171 122759 49134 43745 70214 174626 88858 40113 115674 30600 26621 171965 75674 135288 100301 46132 46272 70607 85540 30856 118882 55257 98125 35869 101302 42377 41938 78301 39448 83011 87457 193094 66820 155471 195408 48531 75817 33396 45200 84534 53146 87065 52558 91103 122133 56529 51989 75291 39873 107981 112699 45517 202577 54434 77889 36491 126888 54280 76963 47293 118872 39611 246287 56587 129903 106263 57432 180278 50634 106211 66485 156442 122705 59302 90298 117026 38728 54929 86498 44250 98565 33306 49334 95627 43694 111190 46910 88812 41205 196400 33432 77527 74073 174165 46629 84363 47323 38037 178975 61473 73246 170208 75895 113840 58197 57394 97247 46428 122057 37463 90102 69915 119823 97187 29555 125504 39177 51533 146733 119647 50518 30257 89659 33996 92334 53982 71197 32248 108776 114000 50955 147610 56797 96326 65143 149388 39661 61579 44261 80972 45099 40149 135618 43875 113440 59049 33182 44139 91611 44987 103560 44193 111612 53486 glycerol-alpha-phosphate 143 1592 7502 1251 5377 1125 8226 1245 4924 1831 9645 178 1209 12302 2661 14397 9643 1715 8267 1808 11937 1329 201 144 12385 3012 10829 2681 2827 864 1916 203 1081 15545 1994 8571 2159 11472 1867 10359 185 1803 1773 10460 12669 1439 10440 1484 1547 11741 1855 13804 14037 2601 159 8517 14704 1790 6807 1940 6118 1061 12532 3236 1606 12279 2329 14123 1680 12961 3233 13231 12587 2790 15343 1597 1466 9231 163 2580 983 5169 8417 1143 1950 9510 1058 10774 11722 2560 5509 984 5883 969 10385 1660 6103 1833 11519 763 12139 2912 10240 2281 1789 7643 1407 7295 1507 7592 11079 151 988 6776 211 126 7848 1765 11628 939 115 6566 1028 6995 1205 9866 1082 7400 818 10738 1434 7706 2931 14576 736 2059 8691 895 9832 8668 1874 9822 1679 2091 1107 1520 9542 1899 7677 1959 8359 7369 1302 4650 1057 117 865 1186 230 155 403 107 698 107 288 166 242 2955 966 5580 165 6379 1312 8539 794 171 955 4142 998 844 5497 451 2592 156 103 126 300 250 775 120 309 146 glycerol-3-galactoside 98 462 209 596 267 455 211 538 340 734 328 444 313 326 659 290 403 251 349 584 163 591 461 396 395 215 503 744 173 444 406 608 583 536 659 383 425 457 493 404 575 634 484 272 432 570 315 639 173 438 617 354 466 200 221 645 397 651 392 692 325 320 432 648 470 3796 563 337 495 479 586 266 207 504 387 363 561 373 551 478 572 2639 300 363 448 369 1135 265 299 424 221 512 316 351 352 350 434 576 589 382 311 769 333 485 494 179 412 324 335 617 357 496 320 296 313 444 351 445 429 571 595 416 439 506 626 353 521 286 451 172 423 389 546 299 375 563 271 456 265 237 394 414 704 427 522 352 330 434 305 468 304 464 371 243 590 337 258 310 338 371 203 260 243 427 815 387 357 324 339 849 650 293 562 271 302 276 549 314 444 329 244 83 411 426 296 451 487 466 228 402 317 393 glycerol 9440 10188 16746 9442 14851 7320 15245 6809 11744 8200 19243 9862 6714 15782 5195 11746 8527 5444 20520 12507 17623 8544 9410 8002 13887 9092 32018 21849 13471 8101 6413 11689 8762 22797 19511 29375 6861 12184 7305 15053 8625 17907 10956 24767 12806 6590 30684 6223 6389 11824 6874 16687 14504 9099 9037 13244 16304 7993 11919 6332 37929 16689 21481 8624 7696 14079 10678 17134 11822 26097 13455 22210 23041 16662 20417 5895 6460 11699 8940 20665 8166 13420 13411 7660 11853 11501 6058 19257 42476 20450 13254 8641 18907 11043 10818 5393 18559 7733 19850 11098 8145 9000 11212 4148 6788 12650 10887 20896 3703 9161 15676 8837 8532 25508 12010 9361 32032 16311 12726 6156 8441 13077 7222 23855 12011 36023 25956 12575 10890 20360 9151 13060 40291 19514 8200 14222 21440 10895 21054 13386 6559 19393 10443 10170 8539 17760 16976 11560 33936 13959 23061 7895 3107 14715 7700 8018 16873 11707 6397 1769 29449 7667 5180 5489 8682 16207 7767 6262 8204 13944 9807 16827 6752 11041 2877 9965 10664 17016 9303 6515 15355 9535 19425 9807 5177 7475 11359 19063 18543 6097 11140 8654 glyceric acid 813 2125 3282 1914 3174 871 2140 1732 3786 1642 2964 831 1020 3109 1317 2314 2834 1707 2160 1280 3343 1688 698 605 3613 1658 6073 1514 2760 1093 1314 798 1609 4626 3065 6005 1365 2735 1718 3138 780 1301 1664 3579 3138 1279 2700 1282 1232 2264 1279 3185 4023 1671 658 2821 4367 1271 4025 2138 2778 992 3428 1824 1437 3493 1586 4213 1263 3779 1984 3461 2881 2504 3504 1213 1483 2951 724 1576 1317 2718 3360 1594 1022 2488 1729 2328 2188 1012 3096 1391 3094 1173 2218 1137 2225 2173 3880 1123 2442 1972 3058 1672 942 2196 3675 5991 1276 3498 3951 730 1336 2578 727 718 5241 2480 2609 641 614 2047 1173 2383 1164 2046 833 3320 1270 3327 1307 2402 1883 3420 1234 1260 3075 1517 2372 3039 1395 3128 1412 2079 1482 2463 2433 1663 6038 1573 2702 2913 1504 2641 1346 632 2242 1388 766 894 1721 605 2187 753 1622 484 1894 2121 1410 4663 898 4191 3911 5470 1474 721 1478 3882 1339 963 2616 1242 2663 774 543 599 1381 1566 1862 648 2129 742 glutaric acid 71 46 209 98 174 58 263 56 133 62 225 80 53 120 68 205 74 57 300 78 180 39 60 54 225 72 426 50 111 57 55 96 47 99 72 51 43 332 57 131 69 52 155 340 274 65 41 60 49 198 40 403 245 73 65 413 330 73 163 61 158 62 246 43 38 218 79 350 68 144 54 170 351 60 98 51 79 195 67 86 85 161 197 144 74 174 55 141 54 49 192 85 99 56 162 40 177 68 152 73 117 74 157 65 44 201 93 174 50 319 151 95 69 302 52 56 284 76 116 61 70 246 30 205 78 176 53 128 64 198 67 129 52 196 59 27 236 51 196 1372 31 151 73 46 68 78 263 27 191 52 101 250 48 197 47 49 105 119 56 66 159 42 113 43 102 74 106 203 56 180 86 227 89 104 53 76 282 566 58 75 328 88 259 104 37 35 175 43 108 54 104 62 glutamine 19270 23400 67943 38243 56666 12725 30892 29036 63756 29471 57450 20044 42307 80484 9465 54046 27669 16509 27643 12804 38222 20892 45104 27608 70439 46972 21713 18815 38918 32159 25761 30195 16633 58653 55586 108586 29493 48588 34059 80444 34471 26403 58224 96436 61009 30695 69428 36810 39628 97382 58912 84589 76827 44483 36497 73467 95868 28476 76716 29427 30158 15859 61297 26970 49482 76345 50873 89150 41713 74097 21846 40725 33546 43908 56804 34178 38317 30600 31219 12397 17990 21696 71316 23977 34320 71127 14922 69323 28760 16134 44109 24433 53734 29823 54861 31064 53551 8010 40518 23262 35401 21779 58592 12442 8606 21000 37265 83391 31487 77530 16196 18252 62524 36474 27900 24141 33446 22049 56116 34665 38796 64449 44924 108158 50572 109454 66901 88028 19629 38175 13957 29921 21451 44819 27168 32569 27689 27877 45702 32640 15239 61369 52296 18653 32630 25999 29413 19475 42304 13063 28229 63515 13833 45322 12029 38409 40050 53276 20047 13335 78724 19488 24948 52354 100680 22558 89815 52038 55677 110800 27934 77773 33762 89745 25748 22849 59921 90852 42728 16595 30264 26225 57592 21814 46669 62212 71344 35250 77548 47068 103187 34244 glutamic acid 3329 3796 6729 2048 4465 4920 21054 3298 5281 3087 5410 3919 1396 5541 9493 6643 11756 3270 13007 6841 8173 3765 3695 3251 6572 3811 19636 4503 4139 1952 2862 3886 4035 12699 2515 5149 3857 12094 6394 13446 3661 3681 1196 2905 8510 2397 8677 2681 4223 7681 3982 9187 7494 3472 3809 10289 3508 1485 7994 4591 5351 1078 8498 4466 1854 4280 2051 3576 1087 2678 3342 13787 12424 2992 4464 4442 2796 5318 3309 3182 2774 6627 3961 1826 2304 9465 3019 4682 5799 2102 4301 3588 13281 6272 5800 3143 9616 3753 6377 5225 7754 2333 4699 1703 2892 19215 1275 4715 2457 6150 10268 3250 1986 16258 2919 3354 4158 1857 8825 2578 3397 10951 5290 5394 2899 4584 1507 4439 5718 11787 3569 13912 5518 8340 3117 3610 11939 3897 6165 13431 5277 4559 2211 3828 1922 2419 14586 2658 5402 2482 15667 15741 5021 13878 3709 3133 22026 14036 6447 7036 6132 4438 20929 4218 6198 3523 7605 12754 1994 5650 3975 10850 4801 10486 4128 3881 6579 13040 3321 5022 20956 2634 6678 3415 3701 2122 2946 5354 13780 1559 4349 3407 glucuronic acid 331 171 322 1441 2584 131 310 300 575 249 616 331 113 321 320 712 142 61 457 228 702 270 296 276 1882 871 433 249 725 199 333 363 288 687 189 395 320 652 257 586 343 227 182 504 737 226 473 339 348 370 203 628 2100 955 302 879 616 210 443 217 276 90 470 159 177 318 293 635 209 458 152 321 435 273 366 369 355 733 285 171 421 7001 358 176 176 799 2346 370 998 362 2670 412 514 226 813 314 7167 895 665 3074 1755 230 771 812 427 691 312 665 247 538 1626 325 1166 548 267 272 614 298 1069 327 271 382 152 478 233 468 235 2361 399 689 208 621 181 400 388 262 233 495 516 663 302 753 350 168 1328 351 306 199 676 114 455 579 212 353 165 240 543 324 108 170 261 190 502 155 618 95 340 607 169 428 330 317 250 455 284 327 507 837 462 169 381 1596 4599 319 240 155 377 511 645 140 395 261 glucose 71898 61453 91581 61230 97888 28235 54897 168866 264689 42419 99233 77283 44556 81826 35295 86092 46828 32860 98399 60989 112757 53302 67774 59246 107108 63284 45334 37979 191307 86145 49886 82552 39821 74924 60232 105079 53071 91196 71824 109436 70990 52571 47044 86796 97882 39202 77773 44663 48469 105814 64684 81206 111661 48183 63511 96503 92800 51291 89552 67649 98950 47562 109603 48270 51060 80460 60867 63389 42999 75211 44374 77352 55356 82426 94844 50590 53278 82737 57238 39488 57386 125516 81792 53742 54098 78321 48286 70510 81163 41328 83222 57791 88926 48473 82604 45424 132990 45202 85094 88759 64428 47052 75001 32812 36311 46837 51909 77701 46897 85303 60804 67222 50758 55616 32704 64146 85527 28055 81750 38249 60268 119044 69707 89053 64143 96512 67773 81508 53796 74546 80982 112844 55162 95256 58478 87940 60544 68696 105365 82838 38737 90899 51009 30363 43592 60242 55440 38902 94756 39533 60021 106229 60191 99915 39593 65391 95445 65611 33039 41340 113619 46197 79169 69904 133857 47326 122618 98167 78232 154664 74737 123272 59465 85657 59000 75418 168768 217655 90636 35747 53158 46930 122246 68539 67494 87557 114621 58298 66777 62768 141055 54332 gluconic acid 123 206 177 146 329 38 103 339 329 167 104 119 67 171 105 246 133 79 525 228 208 148 175 107 198 142 230 126 236 99 134 130 97 209 199 208 144 200 161 258 192 155 66 175 366 103 265 150 167 167 78 220 170 116 124 290 74 82 392 150 165 102 153 121 143 250 122 133 167 357 110 221 191 214 197 195 208 309 152 57 127 2528 219 163 165 295 885 187 278 152 283 146 159 61 256 92 232 77 250 147 187 129 245 66 85 213 80 195 66 218 168 131 139 234 110 145 375 282 250 109 127 235 122 281 244 246 125 264 122 142 185 273 229 177 141 153 111 180 274 254 137 227 154 180 127 304 187 84 372 88 211 213 121 364 149 111 213 212 73 62 155 72 181 98 192 61 166 174 148 254 125 179 178 222 157 48 243 289 175 82 301 58 162 139 91 98 141 167 229 77 228 113 gamma-tocopherol 245 261 465 234 408 655 1020 184 174 141 277 345 289 775 618 1185 239 173 1612 1091 415 205 293 360 434 214 306 220 300 168 434 385 286 550 210 335 342 573 366 596 342 760 196 471 468 416 1171 366 156 664 406 856 495 235 210 161 366 141 392 242 427 199 363 231 239 416 131 157 67 194 148 217 376 306 599 211 384 567 327 301 290 688 364 156 879 290 351 1396 1121 637 318 292 782 375 759 481 463 181 427 277 255 353 812 180 294 480 206 151 552 1092 308 365 173 421 276 320 152 110 1026 681 323 1213 619 701 421 864 497 310 424 755 537 698 219 420 292 560 421 368 912 397 240 335 169 82 206 94 153 341 138 179 511 755 413 259 181 295 725 952 646 746 702 438 992 253 280 465 246 256 267 529 339 413 326 529 159 231 198 288 449 618 1033 358 832 407 216 453 803 186 392 243 546 352 fumaric acid 184 161 270 151 243 159 448 181 253 147 229 166 135 217 211 412 288 176 396 258 338 212 155 94 264 145 682 309 389 322 120 229 192 525 132 456 193 469 176 266 115 218 135 537 535 99 366 152 126 179 94 330 336 122 118 320 349 127 386 234 315 232 308 221 129 248 131 289 106 335 188 368 388 214 490 101 166 352 139 198 188 476 203 164 135 297 199 273 343 173 214 170 199 117 274 144 229 267 261 138 273 142 371 152 136 320 200 306 159 255 408 194 93 428 124 137 286 260 286 210 105 211 81 224 71 245 97 216 122 337 263 356 301 296 153 189 195 252 356 295 148 258 113 223 150 202 269 239 280 180 351 335 123 273 173 148 373 365 118 141 331 88 491 115 256 93 381 598 88 366 207 288 81 281 228 105 203 411 184 140 477 122 434 146 80 124 298 122 344 92 347 107 rhamnose 675 674 1638 395 1070 975 1771 638 1160 513 1121 738 331 486 733 1086 468 339 1720 919 1686 1036 613 726 668 334 1229 568 1637 701 495 726 1067 2523 513 764 726 1194 565 1090 697 535 1260 2444 2561 1121 1224 1160 878 1313 710 2196 1127 533 673 2005 837 409 2155 1374 793 358 1249 789 558 1336 464 900 918 1911 475 714 1253 558 907 937 961 1713 627 599 608 4256 951 325 689 1787 1652 1293 1536 541 623 616 898 314 1333 669 1626 547 2313 939 1483 886 1479 785 369 726 883 1814 615 1182 979 815 537 1517 752 570 1631 715 1186 542 747 955 444 1343 494 1350 724 671 523 726 1158 1830 752 1187 582 695 911 760 1159 1063 737 1819 803 223 469 729 712 1521 1332 461 2651 1564 629 1388 625 608 1204 1810 1010 1142 1228 563 1909 1115 1292 750 2167 1759 367 914 674 1489 555 946 1062 873 789 1408 537 438 1330 1411 3108 923 460 762 1755 736 861 515 1563 758 fucose 233 254 806 275 582 282 569 488 715 305 675 393 301 554 221 884 299 212 565 330 712 236 335 349 735 272 1946 212 1021 369 205 281 355 846 288 657 351 531 272 613 247 384 399 853 688 404 702 418 414 551 421 718 756 297 360 666 469 212 743 469 664 168 768 227 385 624 371 738 213 739 301 424 605 432 478 290 302 620 244 295 380 938 664 332 340 584 405 642 436 286 568 356 308 232 606 341 528 312 590 367 417 259 539 242 200 477 334 715 260 555 581 358 269 605 396 329 474 384 561 220 315 693 243 621 332 523 410 499 267 505 388 663 381 440 382 344 472 350 740 557 231 711 383 203 240 300 269 465 719 302 809 871 366 445 230 362 465 597 352 432 756 204 479 348 750 308 847 649 261 553 351 829 331 520 333 234 430 815 320 211 548 432 996 404 291 271 618 310 594 281 791 331 fructose 994 28745 70315 24970 56648 9901 25661 69925 213644 24622 66620 1154 15330 60332 17143 60735 17285 8053 63221 24494 79925 24836 953 843 62738 26658 31600 14873 91415 47491 30221 999 7536 41898 21214 42275 26390 54122 24818 72032 836 18589 20906 49414 63284 12987 51013 19763 25420 55597 23494 41852 73173 28414 816 69629 60613 18792 66858 30186 79957 24448 79367 28360 30186 65091 21896 68747 19824 54904 19909 52066 37480 42584 69749 26558 23488 66115 878 15840 13542 92642 69867 23028 29070 63237 28923 66558 70127 21977 63883 13838 69714 21653 74907 28501 102736 19949 65807 31073 42135 23860 75088 18728 11946 31172 28574 76902 25932 80187 41494 870 23227 55990 2059 1100 67593 28610 43699 12149 814 92648 30833 83681 33461 85011 23735 57233 10822 53400 35910 85013 31733 79137 12509 44177 40769 15013 116138 58857 16464 72487 24953 15386 22821 29869 30326 19505 75350 14149 44117 46362 15105 33229 11501 892 1334 852 710 445 1290 603 728 456 2016 431 1628 36106 17670 52945 1094 48078 13434 30720 18089 1047 34302 92843 24842 6357 15115 24333 52014 1210 321 966 3432 953 1661 365 2338 1008 ethanolamine 2898 520 727 561 706 500 742 440 737 588 950 2920 451 725 610 742 775 540 875 468 712 542 1790 2258 827 469 850 598 1332 719 576 2199 422 755 703 703 520 645 497 717 2350 632 522 945 662 446 970 398 404 644 544 1056 958 517 2154 919 744 523 794 441 1224 484 689 624 531 842 728 1049 512 919 591 716 773 800 696 547 469 793 1789 568 554 5974 853 471 564 826 3167 882 994 683 706 557 720 594 606 480 837 582 1097 658 708 533 880 553 652 766 476 747 518 961 808 2711 515 806 786 2157 7273 497 1239 510 2163 785 589 920 608 1022 655 714 633 915 569 814 786 785 564 686 607 803 650 753 530 777 603 692 560 603 859 595 913 571 890 655 528 882 558 2071 10476 6776 3084 2233 6136 3132 7288 1695 3772 2263 3272 751 474 890 2833 722 602 745 513 2510 686 970 555 428 617 482 1108 2912 2102 2162 3442 3339 5711 2855 5918 2229 erythrose 50 95 373 79 133 42 151 135 268 83 284 56 62 280 73 187 118 71 295 104 159 46 41 30 263 107 273 59 190 66 49 49 65 130 156 330 69 229 153 234 43 76 94 194 145 93 204 64 104 326 110 156 213 80 41 182 153 86 198 62 278 78 223 122 33 239 62 146 69 182 68 191 178 79 160 80 68 113 51 44 73 245 223 71 81 235 87 269 130 66 104 64 104 52 321 64 382 54 232 93 127 56 147 76 42 187 70 320 86 214 157 46 50 259 59 44 108 82 157 49 46 142 45 223 97 221 62 174 47 147 40 224 87 156 79 86 126 96 152 174 49 219 66 47 49 55 190 54 189 47 149 173 84 344 75 29 67 71 55 57 80 42 73 31 97 40 82 132 98 249 64 249 67 254 76 23 91 268 76 54 98 105 208 49 27 48 75 32 121 33 134 37 erythritol 588 248 493 425 731 210 390 314 500 292 668 629 122 356 420 1084 469 292 111 630 1270 578 612 508 705 409 488 365 569 239 520 623 315 690 341 642 393 577 345 549 597 560 306 560 1050 368 906 495 434 337 220 815 694 410 534 891 429 239 880 511 603 257 587 285 208 484 198 461 452 1014 389 644 568 718 939 386 537 947 541 363 502 3247 642 338 277 747 1478 468 1772 879 666 514 496 238 1001 500 652 259 648 390 1384 343 808 848 187 330 404 748 268 610 385 602 383 896 510 571 917 565 651 248 504 431 213 579 291 730 350 676 2558 4532 328 636 304 529 431 300 459 593 471 620 361 1036 579 418 411 613 570 201 981 287 481 473 247 707 372 505 439 693 446 2616 464 225 4678 448 818 219 879 7991 241 652 573 483 397 634 4882 609 512 856 425 385 743 410 932 616 462 310 570 545 717 246 582 451 dihydro-3-coumaric acid 247 298 690 275 574 134 401 529 972 221 624 242 243 691 109 85 358 151 540 239 724 258 305 280 643 274 1540 244 939 338 207 371 92 263 292 826 223 550 259 710 243 274 201 640 1018 167 576 483 226 649 251 536 743 321 315 602 792 188 146 322 518 167 555 195 388 744 272 648 200 467 207 431 338 303 498 231 500 845 316 175 200 574 683 128 224 479 257 570 589 210 586 222 606 233 543 217 681 168 589 320 147 218 226 146 157 366 203 578 220 573 512 269 291 485 227 289 481 230 1349 511 261 584 227 497 227 610 318 606 227 461 297 676 232 629 278 212 481 301 555 104 136 596 224 171 220 245 109 176 455 129 390 976 231 735 219 249 505 505 166 204 743 221 414 153 833 199 1018 655 305 1070 277 785 271 613 248 299 489 1232 360 180 469 64 131 313 283 299 899 224 615 291 842 258 cystine 4057 2860 9261 3703 8284 2931 8865 5195 9463 4579 11991 4546 2748 8979 1723 12888 4027 1740 8475 4343 3255 1069 5150 4551 8471 3438 7271 3731 9741 4831 4753 6051 3332 13433 7962 18292 6829 14858 5385 12899 5509 4458 3503 10341 10261 2898 12051 3912 4989 10932 5499 9743 9447 3725 5663 12294 9126 2688 10824 5171 9630 3462 14646 4477 4537 8942 4051 9294 5528 13834 4252 8761 8013 6389 11532 5271 5167 8811 5331 845 3257 12315 11051 3427 6503 11218 4852 12258 8780 3969 7936 4130 11113 5023 11904 5818 10653 1472 8664 5381 6585 3371 9810 3171 2694 8888 5040 11093 5319 13242 5243 4104 3929 8399 3123 4712 12236 5098 11334 4378 5189 11227 5230 16828 8471 12928 6094 6785 2483 6009 3998 9343 4382 13126 4243 5280 7650 4779 9040 11355 4582 11787 5648 2624 3596 5888 5986 2595 13529 2343 6684 9922 2474 12560 4748 5007 8389 11049 3451 2170 11496 3546 5952 6223 13668 4494 11525 10855 5220 13753 5130 13268 2208 6120 5379 3547 7145 14276 6305 2087 7459 85 15916 3450 6916 6875 12024 1472 9189 4657 11539 4544 cysteine-glycine 198 155 193 118 304 144 170 126 223 161 325 188 166 280 108 230 172 143 301 166 200 225 220 298 317 144 317 380 351 202 124 318 246 393 247 282 547 714 310 519 263 333 126 364 313 160 411 128 117 207 152 276 205 138 215 410 453 201 286 128 221 85 213 176 156 225 188 335 149 243 240 220 440 217 371 145 166 277 172 292 111 200 408 135 155 212 108 367 274 200 227 134 234 76 221 139 194 82 278 135 232 135 158 125 179 182 88 237 157 229 152 133 159 266 144 166 179 170 418 126 247 327 94 277 102 509 231 234 119 236 207 391 139 251 134 160 311 169 272 176 215 319 185 222 105 103 209 153 209 160 169 216 182 261 173 127 250 369 172 195 249 146 318 124 202 165 206 236 152 425 174 234 128 291 246 165 205 388 285 181 316 73 266 101 139 128 261 97 379 194 589 270 cysteine 391 273 1305 602 834 468 1770 267 1117 384 2372 544 618 935 2183 1005 1455 846 2091 647 413 889 544 650 1147 506 2190 501 2058 902 824 1617 671 1085 804 1135 769 1600 558 1239 594 536 538 977 543 183 977 294 416 1291 283 864 525 448 477 928 1706 317 947 457 329 428 1725 595 930 1526 856 2066 1185 1957 1470 1685 2361 1203 2090 716 942 1458 993 1487 621 1092 1863 542 868 1918 852 1996 1924 794 1889 823 1856 633 1949 848 1021 525 981 864 1067 567 1343 455 878 1435 899 1574 810 1753 757 973 944 3297 1033 849 1338 1119 2883 811 1018 1772 816 2186 883 2604 1351 2105 613 1249 1242 1718 1003 2199 1033 922 1527 1004 1671 2161 1075 2234 1189 1002 845 1164 1402 749 1480 778 1412 1117 354 1163 665 744 673 1385 833 803 972 287 1332 815 1704 321 1694 1200 497 1447 502 905 194 865 620 479 459 1015 432 369 940 273 902 324 588 232 2117 498 2224 301 1464 706 creatinine 1771 2094 7105 1707 8898 1222 6076 1401 4853 2456 8932 2875 1535 7731 3984 5349 2500 2788 7572 2485 18675 5342 3665 3190 9542 4333 4723 3589 5142 1869 2724 4834 1750 7420 3275 8684 3273 9325 2220 6344 4764 5109 2560 6689 10049 2368 10995 3127 2784 9606 1525 2501 13422 3123 3212 7498 9338 2225 5409 1375 5034 1088 6238 1483 2958 8268 5425 11424 5257 4838 2057 8282 6899 3840 8396 1313 3917 7989 4089 1815 2008 56442 6356 1171 3167 7245 20802 9158 6191 1803 7120 2320 1583 2317 5246 3692 8062 3378 11682 2164 11076 3027 8275 1922 1629 3637 3204 9740 3257 11317 10430 2322 2370 8513 2172 2765 10701 3501 8357 2458 4205 7743 3141 8386 1887 5493 2367 7103 3230 6962 2108 5594 2434 7473 3568 2371 6990 4424 5677 8823 4285 7375 3624 2218 1743 2895 4947 1680 9655 2265 6009 5956 1263 1918 1590 1970 4372 6316 2134 2982 5968 982 8193 1612 7062 2232 4182 7145 1656 6543 2971 7584 1798 6921 1834 2243 2309 2208 3897 1379 8288 1708 4212 1991 2271 2841 8112 1313 6870 1627 6857 1942 conduritol beta epoxide 379 222 453 146 218 116 188 178 325 833 268 459 150 406 130 192 775 514 228 132 946 399 354 308 321 182 15003 273 464 211 100 547 252 596 699 1175 243 346 290 506 427 196 396 669 351 250 358 151 204 277 134 700 369 182 305 491 701 341 1686 876 2025 888 1004 476 317 445 362 737 750 1563 638 1163 791 1200 1560 259 158 266 357 450 360 2374 857 332 200 378 999 278 3152 1422 310 373 2190 1014 290 121 307 314 2571 189 710 1288 182 391 114 193 268 243 154 349 391 358 147 1154 667 454 1865 1090 247 100 264 254 103 492 287 264 146 247 123 420 242 577 490 914 336 151 1284 408 221 324 139 769 457 309 152 1166 485 808 1971 687 1457 231 140 533 252 353 316 389 211 148 400 87 315 782 259 132 1496 807 319 676 413 466 1225 2120 488 407 285 460 288 119 266 189 372 496 125 171 296 216 288 202 487 393 citrulline 525 346 857 534 1191 285 595 220 518 572 1699 392 661 963 349 702 505 231 699 377 565 169 572 343 1206 898 702 338 1133 319 435 807 299 560 482 865 620 1431 400 1213 607 344 949 1569 600 296 811 338 271 1023 594 863 1124 623 426 1100 1130 412 689 237 500 252 775 362 533 1179 640 1213 466 920 202 427 506 350 495 385 390 630 361 290 422 2074 1094 386 380 977 707 806 607 303 854 395 624 430 791 482 1429 285 870 452 722 409 814 409 153 661 516 896 335 1185 520 543 440 421 162 520 441 279 705 395 450 563 261 1195 405 1076 572 879 280 592 318 608 294 1078 310 480 532 440 639 614 254 1157 658 258 350 145 374 222 374 193 376 781 163 606 182 299 646 615 237 210 1201 144 1027 275 1109 361 670 707 708 1728 624 972 535 1808 271 316 1125 1178 291 159 634 574 988 323 485 624 668 341 729 541 1364 365 citric acid 11599 8401 9231 6350 5708 7373 7785 8642 6832 8555 8228 12823 6604 10627 9453 13360 6941 6888 11242 10037 10328 7385 11180 9813 9267 10233 12083 10173 11672 8789 9648 13489 9846 13696 19132 15781 10263 10540 9885 9996 11834 16309 9373 11642 13161 14673 14949 10866 14109 10729 11303 19520 9457 10558 11208 17943 5230 5627 10515 10157 13268 11820 10596 12047 11123 13046 6650 6646 9992 11543 8458 7227 12408 22414 18701 14737 12289 12010 10766 11641 9906 11143 10297 10507 11840 17805 10382 13188 7682 7867 5246 10112 5256 5327 9360 9137 9667 10186 9933 10665 8735 10296 11704 8039 6112 5073 15260 17351 10297 12334 10698 11181 5952 19500 13992 10741 11595 12028 12894 9408 9941 8384 7646 18199 16618 19212 17081 6291 6495 5968 13241 12725 13898 12531 9559 11786 13469 11799 8859 8874 9561 10266 11779 10297 5559 12233 8202 7180 9142 13432 7454 10402 8735 9772 8088 9725 9074 11886 9727 6942 13369 6568 8938 8925 10802 10077 10462 9152 12296 15656 12370 12801 13301 12363 8461 12191 15231 14707 12640 8338 10829 8610 11375 12154 9169 20157 20373 10875 9681 11158 11956 9957 cholesterol 57343 57619 89084 17799 107409 59889 80945 47164 71766 65026 137187 62577 63626 135307 26712 113186 76052 60394 81069 49075 129363 59732 57028 65291 83615 36841 82013 47755 95995 66168 58412 72815 35822 69995 65143 89022 58486 105437 58239 88468 44387 29417 50366 68779 67235 50644 64797 56728 55532 110750 68503 48459 79612 16337 45234 95101 119271 62832 104840 40034 111164 52135 69709 64828 64336 92573 70501 113998 63599 102264 30863 50551 75446 34738 101824 48080 65573 94143 59943 31589 62489 47590 106197 50328 53954 73821 31681 91824 99658 65323 93011 63270 100795 58788 78087 54333 87805 57698 90800 53448 91104 60959 92716 30249 67712 76065 53324 97770 54296 112489 75307 60400 52026 74296 53135 58124 87643 55134 94566 73110 56074 95142 57730 99566 59960 93366 59680 88050 49076 81526 62058 85708 49976 80781 49539 54676 74640 62594 90170 72273 49067 90946 58103 52116 60855 54048 86545 66475 65188 53218 97530 78573 48548 75261 30461 61019 56309 53813 65043 39428 67208 55271 51775 27999 75828 61935 62764 65066 54506 101935 40063 78343 67848 86682 45873 51604 31106 85199 53313 45984 65876 40693 87162 70723 46873 43689 78638 49601 97919 44211 76999 57590 caprylic acid 465 1067 1611 774 1860 942 1329 926 1108 1091 1889 439 711 1956 907 1512 1017 747 1285 854 1599 1045 425 549 1740 1005 1228 1124 1194 1125 1323 676 522 1427 688 1206 1002 1581 787 1166 451 1247 769 1503 1740 980 1808 1334 1153 2235 1269 2074 1430 903 395 1579 1608 1146 2394 1038 1990 993 1687 1151 798 1716 1271 1554 817 2022 850 1088 1367 871 1814 1280 994 1532 371 1142 558 1769 1554 1330 860 1483 821 1794 1829 949 1258 463 1604 833 1490 755 1487 973 2518 1285 1319 1117 2148 943 1001 1482 871 1877 912 1802 1962 373 830 1440 590 423 1618 1187 1946 1008 330 1396 988 2003 752 1596 855 1291 704 1569 568 1776 910 1698 502 738 1580 729 1198 1170 840 1471 733 1223 776 1236 1813 1143 1812 1185 2405 893 521 1403 596 304 693 837 470 379 802 326 653 397 893 501 703 792 454 865 592 985 705 1086 580 379 583 957 581 513 1504 577 1456 463 370 537 742 391 812 372 923 411 capric acid 1024 617 1864 608 1338 819 1668 609 1446 863 2464 741 707 1684 581 1492 1750 798 1832 864 1632 745 892 813 1674 751 1598 962 2434 842 653 1183 922 2014 780 1500 738 1416 523 1040 923 860 780 1615 1373 576 1189 800 730 1744 862 1490 1478 824 713 1363 1464 788 1492 698 1765 618 1514 766 709 2008 857 1953 774 1281 605 1277 1747 682 2227 621 825 1193 837 1053 831 1481 1682 772 683 1177 817 1692 1662 827 1235 887 1879 865 1348 501 1352 735 1581 719 1049 716 1490 511 836 1445 785 1787 565 1457 1993 911 613 1438 788 1066 1339 775 2120 773 743 742 697 2191 604 1765 719 1266 572 1879 738 1879 617 1781 749 553 1988 1082 1239 1464 499 1376 647 1187 950 736 1967 876 1155 875 2337 1211 672 1747 771 627 1685 1384 747 607 1316 489 1468 665 902 772 1113 1024 686 1301 1523 1285 712 1646 626 903 937 1293 616 683 1172 982 1649 888 635 802 1439 811 1361 659 1316 694 beta-mannosylglycerate 2468 2193 4611 1484 2532 2270 3338 802 1457 1985 4018 2524 183 6374 4622 8300 1934 1588 186 182 661 303 2318 1972 1718 965 4104 3821 4672 2111 5335 2814 1143 1990 1753 2110 2491 4046 1238 2883 2427 4015 3022 4348 2376 1497 5070 1024 1664 5551 4212 2758 2546 1026 2331 3531 1883 867 2695 1678 3069 1329 1310 567 790 2239 1438 1779 1898 2775 1932 2690 3478 2832 3196 1766 1228 1982 2255 2870 2070 411 4034 2756 1502 1590 159 2460 2837 1202 2078 2096 2904 1883 8064 5022 3279 1027 3153 2002 1689 1638 7899 1003 1710 2257 3773 5476 1718 3376 1751 2300 1298 686 514 2215 2735 1496 3466 1933 2112 3034 1649 3965 2749 4765 3363 2412 2321 3143 1215 1913 574 1235 1881 1611 2698 2341 2923 4024 2914 2941 2142 1149 1277 1640 1073 2695 2918 1967 3530 2956 2222 1374 1083 2025 5015 1770 881 839 6586 2574 1662 1998 2267 2969 3609 3245 1819 2515 2408 3814 2890 4523 2494 2483 308 619 1601 1552 3110 3713 6126 2562 1192 4058 7503 5200 7114 990 2737 2121 beta-glycerolphosphate 82 81 117 73 104 76 124 60 99 100 170 71 57 193 102 225 113 64 129 108 201 84 101 67 114 93 267 68 136 72 93 72 65 215 49 60 107 168 105 80 50 92 121 264 131 64 222 83 97 221 89 177 265 94 88 152 243 85 134 51 181 62 139 71 88 297 101 251 77 131 127 157 265 117 240 79 71 158 99 56 52 450 163 74 108 230 236 239 258 142 98 59 117 67 193 74 175 64 252 53 219 165 258 111 72 140 71 188 88 348 281 85 49 166 89 64 164 96 312 40 90 183 70 185 76 224 68 130 58 191 75 79 142 313 52 87 122 88 115 177 92 182 101 117 76 93 114 80 153 86 253 142 66 112 80 64 120 105 72 86 82 45 131 69 177 64 123 138 56 123 74 136 109 142 64 71 73 109 48 79 107 88 220 70 94 56 100 111 177 43 99 70 beta alanine 108 103 351 109 176 64 298 80 78 86 145 114 48 99 172 221 213 62 190 97 292 72 98 65 85 68 62 43 221 92 119 59 32 228 63 83 100 254 34 201 70 115 159 206 150 54 213 96 68 325 135 175 206 66 101 177 103 75 224 111 349 133 134 97 71 117 33 129 92 192 38 103 396 329 549 80 70 128 47 116 126 699 250 98 151 268 320 418 257 76 244 106 624 260 339 122 375 158 355 193 196 153 421 64 65 324 96 228 116 308 349 127 50 400 94 105 360 77 237 54 99 277 87 228 84 156 91 144 52 216 92 225 68 129 88 59 128 95 154 146 78 185 84 69 71 59 160 70 193 130 237 325 132 312 135 114 585 494 203 143 260 110 451 103 266 75 320 454 302 714 110 186 94 222 114 132 66 160 141 54 324 81 171 115 121 41 463 75 244 130 316 128 benzylalcohol 27963 27143 56069 25821 51617 29720 42158 28221 37708 28358 62101 29301 25117 68267 27826 56898 38386 29248 43407 27530 63193 31177 28868 29277 55925 31172 39050 29202 71846 33423 28507 34615 22268 49101 32722 45289 26056 53814 26996 40796 28065 29330 34101 61473 61752 34969 47102 33845 32046 57836 33223 70128 55533 30572 29703 59630 57984 29908 56435 30511 65986 26830 46002 30333 31042 62208 34364 55993 30487 54843 27206 33427 38140 21017 49826 24844 29722 50444 29059 22923 23923 34480 55919 23391 26026 42501 22217 52488 42992 27499 47718 25266 43396 27549 38394 24128 42891 26989 56250 27883 42403 28766 54100 27921 31084 42179 29193 57985 28376 62343 48030 30381 26606 42989 33077 28568 39858 26583 64063 32265 27686 45513 24502 52142 24979 48292 29935 45488 22848 50118 26561 55203 24693 49719 26106 25420 43593 32046 45288 36496 25368 47786 28042 26051 25125 24984 43301 28623 37160 28059 52407 56316 28503 53336 26601 24911 50667 52100 29051 31505 62767 29175 56064 26007 59244 28736 61187 44545 23308 52022 30941 51873 30768 52559 26133 31348 27908 47770 24551 26944 49704 31216 76342 30883 28663 31807 56783 23166 59125 32081 61613 28092 benzoic acid 2283 1344 2796 1113 2238 1300 1803 1319 2202 1816 3103 1113 1090 2730 1329 3071 1681 1218 2131 1298 3011 1345 2107 1052 2710 1370 11472 1327 2365 1372 1618 2549 949 2713 1200 2191 1362 2877 1245 2251 1541 2028 1360 2518 2956 1433 2463 1700 2031 2820 1427 3372 2510 1267 959 3357 2571 1388 2720 1426 3208 1255 2530 1476 1301 2922 1398 2469 1318 2572 1148 2001 1594 1172 2866 1548 1368 2435 1249 1116 1439 2797 2583 1468 1226 3260 1757 2243 2348 1557 1671 1558 2171 1101 2290 1152 2610 1154 3419 1701 1859 1517 2880 1187 1385 1614 1282 2935 1152 2833 2448 1918 1122 2609 1967 1995 2574 1458 2805 1375 1488 2248 1387 2804 1162 2714 1192 1560 1502 2786 966 2373 1199 2215 1170 942 2272 2691 1999 1693 1075 2469 1210 1852 1088 1992 2372 1297 2382 1215 2867 2342 1381 3070 1535 1010 1834 2281 1247 1056 2055 826 1826 981 1991 1046 1991 1705 1274 1966 2398 2693 1557 2696 1237 1801 1378 1700 1221 1397 2143 1357 2896 1535 1054 1050 2151 1172 2121 1151 2428 1130 behenic acid 97 35 287 27 116 180 58 162 225 140 122 103 223 435 65 55 146 121 87 58 221 86 54 65 312 46 180 43 209 56 21 88 72 226 111 89 70 230 73 144 53 92 88 162 225 79 197 167 149 116 138 283 265 136 52 341 250 143 226 87 252 107 168 131 73 283 54 225 162 298 45 180 242 121 216 63 70 187 163 128 125 153 198 166 48 312 144 306 112 103 196 115 201 133 170 202 185 73 49 184 315 22 212 38 95 165 125 108 49 302 177 132 134 239 132 167 128 51 249 199 113 188 36 208 147 249 260 243 225 156 128 136 87 97 115 116 70 295 240 46 47 217 176 79 119 89 247 183 182 39 285 333 106 111 70 31 358 119 73 100 186 64 94 64 128 88 128 80 83 142 215 92 68 224 69 108 83 143 156 54 52 322 331 82 81 18 166 154 82 78 176 142 azelaic acid 58 46 357 40 375 48 1188 39 177 66 504 37 70 88 87 491 69 43 721 58 434 68 36 34 458 32 822 75 148 54 39 61 50 91 59 351 37 513 69 357 74 57 14 86 597 82 741 67 68 533 55 879 585 46 54 445 471 42 552 45 87 48 957 62 43 700 57 608 45 403 48 682 1355 61 120 38 39 597 54 49 65 555 718 22 37 557 41 355 56 46 391 53 305 41 566 38 574 42 645 42 391 51 532 32 49 979 61 455 43 427 154 57 59 1420 64 36 461 39 482 41 46 952 43 687 32 678 41 379 53 645 44 453 21 947 45 62 1057 46 276 8291 46 366 42 47 56 71 1035 57 497 59 1349 548 86 367 58 41 319 302 57 62 140 38 186 39 102 38 135 956 31 232 63 412 84 732 44 39 7 468 68 46 809 31 261 62 35 60 149 40 376 30 91 44 aspartic acid 410 824 3675 350 1563 373 9156 135 518 310 1987 458 238 1380 4849 2264 6177 558 4899 445 2073 472 396 416 1062 289 5703 417 1606 357 284 560 412 5017 212 1637 638 4619 498 2358 420 672 204 1087 2327 305 5500 228 264 1174 294 5024 1047 276 551 1412 1413 187 1726 393 1490 199 1964 737 296 1121 276 1406 194 1025 518 6368 5902 386 1082 263 280 1911 561 565 448 2075 1119 475 241 1164 392 1414 2816 391 1797 500 2397 619 1865 188 1238 523 1813 403 3779 343 2026 283 580 14065 162 381 304 1273 7260 517 481 7170 496 527 1280 342 2088 426 544 1307 453 1620 430 1732 386 1977 565 3879 522 9191 1370 1926 360 461 5521 583 1338 5962 401 1116 300 578 398 316 7563 407 1276 327 10049 7915 633 8885 639 360 10445 5000 966 757 2357 353 7837 397 1060 422 1949 6719 143 1207 530 2614 544 5277 428 470 407 1197 465 495 8314 472 2462 439 410 165 1049 554 4100 163 1024 404 asparagine 1132 1310 5560 1740 5893 938 7024 1115 2509 1068 4467 1426 2424 5029 1859 3868 7917 1942 3313 884 4064 1561 1592 1781 4047 2099 4936 1666 4144 1823 1293 2300 973 6296 1569 5015 1381 5327 1381 4228 1482 1560 2970 6355 4160 1564 5718 1376 1984 8128 3693 5719 3549 1554 2021 5071 6635 1145 5280 1462 2835 841 4663 1096 2194 4332 3094 6838 2085 5381 2618 7374 6898 2055 4651 1859 1979 3669 2168 1128 1085 5024 5442 1143 1872 5683 1830 4692 3868 1166 5406 1550 4721 1672 4480 1542 3462 1621 4605 1166 5463 1773 4609 1057 1074 6903 1675 4176 1634 5791 6179 1319 3421 6451 1788 1564 3197 1292 4719 1479 1648 4933 2150 6673 1966 4920 2609 6121 2272 5564 1608 4973 1867 4712 2082 1476 6012 1848 3691 4649 1458 4468 2461 1511 2375 1582 5881 1214 3574 1764 5598 5753 1042 5320 845 1273 5585 4453 1247 1068 4620 899 4525 2062 4466 1545 4844 5959 2403 8105 1294 5130 1238 4867 1290 1077 1787 3514 1414 1104 5964 1035 3689 1355 1447 1953 5212 969 4188 1467 4310 1378 arachidonic acid 233 2960 7911 1850 5099 2044 8698 2406 6387 4233 12849 312 2414 12532 5682 12057 7330 2357 9319 3535 17386 4735 387 219 9911 3607 9860 3635 3388 1484 2926 333 1572 13366 3467 8250 2540 7869 3627 12140 247 3117 2479 7539 18245 2144 9301 4327 2343 8694 2442 9588 11588 3252 224 6837 10394 1946 8298 3692 9726 2635 13198 5563 3291 10817 2237 8352 2544 9838 3656 9015 7544 5980 16762 2113 4320 11999 230 2746 1755 2663 9775 2521 3380 6853 790 10546 9506 3658 4582 1680 7261 2097 8545 2274 7348 2996 13869 1674 14984 5175 9097 3930 3541 9484 1927 6365 2356 8510 10101 279 1871 6699 279 259 7752 2836 12317 2237 328 9413 2665 9383 2958 12765 2601 6354 1339 7750 2115 6485 4870 14309 1436 3837 6418 1805 10869 6899 2476 6841 2100 3338 1645 2439 9068 2725 6723 2281 7256 6955 2040 4980 2164 211 1617 1178 306 232 703 238 1404 159 550 304 482 3818 1552 5178 381 7071 2216 7392 1788 253 1834 4824 2006 1274 5235 1094 2963 262 263 202 660 359 1176 232 798 245 arachidic acid 2705 2066 965 1594 1026 2559 826 2337 625 1980 1211 2248 1718 1681 1103 783 629 1871 881 2012 1175 2440 1211 2329 1135 2295 696 2441 1761 886 722 3243 1505 1109 3307 1351 2796 1032 2145 1265 1282 644 3482 1054 769 2681 583 1801 1956 819 2953 941 674 2201 2258 1129 941 742 440 2083 1069 2279 901 2176 2823 1239 3805 1047 2478 767 869 510 905 1666 1030 610 497 773 2291 1743 2254 872 1004 1456 1265 1030 770 1125 1108 1823 818 1789 936 1944 876 1911 1067 1044 801 1374 791 2229 748 1817 1709 414 749 774 2384 789 836 1876 1560 790 3184 1975 489 1915 942 1722 1842 678 805 779 303 534 1464 1356 2824 1359 1997 1209 1903 1365 1021 1601 1390 2263 959 875 1798 840 1837 1708 1620 1788 855 1255 717 914 2487 1717 1872 1281 1135 1397 1495 1501 1873 1653 1241 1809 1373 1602 1206 2038 961 952 2595 1363 3927 1468 2230 1137 1639 1763 1913 1686 3078 1120 1360 806 1440 778 236 2072 1325 1431 1213 2261 1205 1847 arabitol 92 54 89 90 143 38 59 66 116 88 158 67 33 80 55 123 49 109 143 97 243 117 64 35 123 57 103 74 86 32 67 108 38 118 87 18 38 125 124 210 155 114 149 168 130 83 286 83 144 35 53 146 78 90 54 306 160 79 157 30 100 53 124 40 42 124 85 148 107 183 38 107 139 121 131 99 92 122 56 74 54 806 117 58 49 143 392 96 289 153 30 75 77 24 216 67 195 43 200 55 134 164 137 77 70 101 81 316 60 231 49 103 86 151 101 135 89 100 134 52 90 117 46 134 71 201 82 160 84 146 40 179 60 91 81 121 110 94 373 140 87 164 113 89 71 126 170 27 226 50 80 110 54 110 73 78 104 117 67 81 124 37 221 87 386 41 193 147 105 142 78 95 86 203 153 84 91 132 75 65 117 220 239 70 146 126 91 143 241 45 21 80 arabinose 159 134 265 277 310 106 229 232 415 184 373 145 101 283 168 372 192 104 397 189 587 282 98 164 260 167 314 109 522 191 187 226 147 381 162 252 286 132 73 217 171 153 241 466 294 236 390 264 200 272 229 527 317 182 182 498 284 229 371 221 354 131 365 143 129 344 119 276 190 428 136 165 269 248 329 244 141 342 159 153 175 542 246 192 100 438 313 254 333 69 389 141 323 144 392 165 308 180 430 188 241 215 500 717 122 224 207 441 228 391 285 189 170 486 218 112 346 249 342 126 123 327 193 313 158 364 151 429 280 527 219 339 368 298 115 240 164 131 519 234 194 1833 803 269 152 261 371 122 506 121 284 194 167 252 154 119 196 272 138 252 158 110 424 143 321 95 297 364 149 396 129 248 281 502 245 160 264 452 126 151 205 354 812 161 159 204 257 166 127 214 289 204 aminomalonic acid 1123 1072 1407 2599 3291 739 1605 808 1016 1443 2406 1150 874 2002 980 1781 1573 868 839 481 669 390 905 874 1087 653 757 463 685 363 1185 883 692 1474 1757 2192 940 1430 1073 1837 1043 832 1401 2861 1332 994 1596 752 586 2240 1298 1544 2197 1234 897 788 1541 822 1677 1378 979 710 1644 988 536 2187 434 894 1357 2428 908 1504 2803 1427 1043 876 518 788 613 1898 996 607 1659 1035 1166 923 478 1359 1736 934 3064 1014 1059 658 2028 1149 622 912 1679 569 3203 1085 1598 2392 1235 2258 831 1298 1162 1537 1413 1368 1534 1391 831 1120 1072 854 1101 538 952 1129 660 1295 694 1079 648 2929 443 769 848 1658 560 968 443 781 2449 926 1115 2155 1151 1504 868 1191 1927 838 1788 716 1286 1477 1482 1718 703 1753 1029 1008 1616 1957 1039 569 1118 663 1382 1235 879 815 1263 1342 1114 2294 1291 1508 1677 2292 943 1381 913 1028 986 894 1690 846 1119 1177 807 943 1157 1691 1655 982 1801 1290 alpha ketoglutaric acid 266 108 53 165 87 212 77 72 64 148 104 304 109 67 161 51 63 123 77 155 75 86 253 254 67 96 59 156 33 101 132 301 186 62 152 71 117 130 154 79 256 138 183 87 60 152 49 74 46 76 31 86 98 118 262 85 89 160 82 124 101 123 60 201 132 69 181 59 87 47 173 56 76 280 79 69 131 85 244 181 155 50 98 131 99 98 81 70 69 110 54 153 72 147 91 104 92 105 92 86 52 158 67 109 133 57 174 73 95 75 75 255 48 137 292 259 69 150 23 127 227 52 128 50 79 89 138 41 163 70 97 79 123 86 137 90 61 163 49 62 216 78 97 220 150 154 66 191 51 182 81 95 151 121 104 223 169 315 308 264 136 397 63 254 151 199 211 91 178 108 271 96 178 96 208 301 205 85 129 252 173 79 94 314 220 216 192 376 81 194 5 227 alanine 43886 38722 189635 56221 133196 26391 141019 43197 156081 33329 147790 87682 42856 74110 80000 114341 285893 93647 178399 53566 83920 40673 54255 53225 199701 62346 165345 48398 143860 54392 81269 100787 41560 128466 46988 105397 47386 109405 73606 167078 50820 65433 45467 100413 158568 29816 165883 57687 47440 172297 65751 110778 126940 69680 50519 143450 174665 30899 201511 45294 67399 25749 176695 48080 67694 133534 75717 181624 66577 151633 82913 164822 215458 78354 132830 85373 133737 252742 94588 92979 71952 123990 142550 59024 57543 195484 55893 139566 124890 48332 238797 80449 194853 84100 191758 77471 183357 84485 149647 98747 250687 80795 189323 74410 51824 157872 63373 138345 88085 212708 221033 90473 117450 159583 75322 92175 155237 85065 239262 88256 90264 194723 94431 144589 57191 223986 125141 250346 87067 173789 75392 170927 95852 187896 85531 84951 156138 98112 185859 226996 117375 176838 92162 106130 110304 80347 183674 71027 171081 75619 166901 177325 48462 182936 56624 64857 128617 151743 60424 56609 176923 34544 152997 123701 188992 53581 260553 156301 97062 254991 55163 125119 58866 169071 62052 50738 68370 148864 46592 67959 188531 19772 60106 41422 82141 63581 232147 48244 150336 27840 97044 83532 adipic acid 335 248 559 200 525 263 969 242 541 233 741 354 283 339 185 795 208 182 788 157 751 258 197 288 743 239 812 231 1100 343 284 302 204 331 189 612 223 740 176 489 296 248 265 667 931 196 840 217 212 964 234 933 796 255 228 852 855 376 699 258 456 233 930 307 180 915 393 976 189 823 207 611 1202 213 408 208 159 793 192 281 319 903 812 709 252 775 279 778 298 235 818 330 497 206 935 224 695 281 836 253 697 278 1045 301 230 972 220 689 221 741 555 307 140 1224 319 238 604 206 932 244 294 1401 252 921 206 780 214 471 179 875 244 948 245 1347 329 184 382 293 704 5677 161 563 198 230 210 193 1066 259 818 233 1185 640 382 680 307 207 289 301 292 225 309 208 359 245 418 197 289 948 387 629 528 849 342 707 253 319 322 664 241 263 816 1393 856 422 269 277 290 395 299 320 418 255 adenosine-5-phosphate 43 256 75 793 101 183 48 52 57 72 110 136 55 211 2497 67 52 445 61 360 168 369 97 127 121 67 61 116 110 40 54 47 496 94 151 101 402 56 208 91 138 514 58 235 93 91 80 52 41 60 40 73 54 74 132 452 74 34 76 88 139 47 90 110 53 109 53 104 57 95 368 48 71 50 116 45 33 70 55 347 144 62 132 39 92 93 142 79 84 178 957 194 125 95 63 46 83 140 66 54 72 68 63 78 337 62 34 82 60 115 61 45 707 71 157 51 94 50 94 71 95 78 73 80 145 66 72 102 195 83 557 108 216 97 280 109 74 199 163 62 182 79 56 197 706 77 90 96 63 254 53 78 467 75 495 107 520 76 623 574 115 215 75 77 101 297 83 52 42 198 133 52 106 277 274 104 55 74 110 247 63 188 108 139 142 96 206 358 93 43 120 114 aconitic acid 140 44 163 43 92 71 78 97 204 72 120 108 97 167 115 223 91 58 166 143 124 99 112 101 132 119 149 107 139 123 82 148 95 215 152 200 91 139 91 125 102 179 148 145 223 124 163 161 150 161 96 260 187 127 126 233 161 73 247 98 130 86 230 130 106 118 99 281 101 282 83 101 139 206 256 147 178 229 132 141 91 383 157 73 101 206 265 148 151 139 110 106 90 62 151 104 99 124 151 67 199 100 149 77 82 136 88 186 144 244 174 85 103 154 141 107 162 157 148 99 103 150 112 269 116 185 123 150 54 116 116 251 109 92 105 89 136 131 125 105 121 166 113 153 108 159 120 58 158 85 99 209 70 112 69 80 111 120 99 81 122 79 139 105 104 165 232 162 93 186 168 142 107 153 107 96 157 175 131 77 121 87 186 110 117 221 194 83 252 76 263 97 acetophenone NIST 276 684 1615 822 1693 898 783 625 689 566 1453 291 361 1685 612 1799 847 815 901 778 1819 825 363 255 1541 791 920 915 1521 1041 779 333 676 1313 764 1516 651 1246 686 1196 220 743 994 1445 1732 755 1487 1108 893 1983 821 2163 1330 786 290 1851 1290 960 1262 749 1932 752 1340 1016 713 1105 630 1515 727 1067 503 653 761 522 1203 589 568 963 299 578 832 847 1037 781 569 879 704 1387 805 709 1206 566 1106 609 748 777 971 690 1475 854 820 874 801 629 710 370 755 1406 926 1426 1317 442 482 538 781 333 785 586 833 708 255 683 509 894 460 779 586 752 596 1561 678 1080 663 1221 848 432 1158 1031 1322 848 827 976 873 825 628 787 1049 801 870 953 1712 537 554 1770 856 428 589 536 304 336 561 408 382 302 584 343 533 831 585 1275 391 1353 712 1596 763 333 860 1010 497 722 1554 667 2104 382 450 425 493 385 356 322 522 441 5-methoxytryptamine 305 132 280 51 177 89 216 54 148 73 192 346 99 129 1550 299 273 251 239 296 225 241 161 388 232 89 310 113 648 70 83 391 836 510 239 533 340 744 45 61 280 339 51 122 83 140 214 109 64 252 66 361 295 45 233 283 308 107 269 137 340 131 104 51 108 389 99 216 76 364 133 70 230 89 211 86 101 69 314 141 343 332 269 90 69 256 129 419 106 62 178 141 113 93 453 59 304 264 343 104 114 101 246 82 153 265 46 61 46 153 335 246 43 280 134 299 235 101 449 50 322 416 120 583 178 118 131 132 63 245 158 129 49 158 128 83 218 272 102 177 149 80 60 98 132 48 44 117 239 175 293 100 85 334 535 300 103 295 342 370 166 25 491 199 127 125 295 184 42 141 233 725 377 690 100 283 77 300 124 82 131 61 352 296 58 59 380 259 356 205 1173 263 5-hydroxynorvaline NIST 89 70 242 278 603 54 251 50 86 55 246 189 125 210 110 129 196 98 195 50 101 72 172 124 92 53 209 55 224 91 81 240 74 209 75 220 96 427 86 205 135 74 303 640 178 91 159 63 211 327 153 288 66 57 140 556 379 80 326 156 200 57 434 179 128 409 205 542 188 420 138 269 363 140 163 322 87 250 197 99 142 288 272 127 86 869 61 164 601 313 1065 138 202 100 215 92 142 74 416 50 170 188 264 56 114 196 98 268 197 381 188 227 523 227 112 190 339 147 178 153 202 309 88 248 115 223 170 1374 122 284 182 295 190 404 148 115 268 229 211 338 150 314 226 209 695 165 451 158 277 128 295 113 54 87 55 169 95 130 100 83 181 60 103 186 200 69 324 128 93 208 155 116 65 135 52 121 191 391 64 71 151 131 231 111 93 97 264 108 170 101 228 188 4-hydroxyproline 1412 2107 4171 2986 5609 2366 5233 1890 9958 1703 4176 1779 1478 4448 2501 3892 4772 2616 4018 878 3784 1777 707 704 3454 1997 4729 1985 3391 1659 1973 1575 1241 3605 1940 3368 2132 3832 2825 7092 377 2567 2136 4773 4082 2051 4250 1394 1601 2790 2131 5513 4083 1937 769 4112 4410 2036 1550 1868 3366 1472 4613 2089 2227 4082 754 4262 1292 2925 1845 3523 2711 2577 3479 1974 2125 2152 1389 2665 799 8010 2426 1974 1343 3533 2869 4385 4584 1978 5184 1134 4942 2520 2859 1071 5112 2900 4156 1801 6490 2198 4323 2306 2103 4001 2076 3786 1319 3343 5248 1236 2732 2231 1482 1169 1762 1799 3226 1061 1234 3435 1574 4451 2378 1942 2099 4761 1241 3609 2616 4284 2679 4453 1619 1204 4461 1324 3981 4105 2532 4253 1593 2841 2798 1842 4002 2554 1797 2409 5071 3240 1562 2742 1399 1207 2313 2786 1296 806 2158 834 1909 1397 3146 875 3373 2911 1547 3804 1335 2080 2169 4023 1560 696 1228 2407 1458 1552 4010 1206 3227 1259 1053 858 1837 2121 3340 839 2531 989 3-phosphoglycerate 126 92 60 55 62 80 69 273 687 46 121 54 41 41 791 100 81 104 198 109 116 109 109 120 85 51 135 55 77 60 51 77 86 89 77 64 56 67 104 68 149 111 46 93 980 87 48 506 368 101 53 78 62 47 105 647 76 49 509 45 77 57 75 96 56 110 79 100 43 61 126 69 112 59 76 329 480 899 131 69 62 70 86 46 38 721 72 96 55 57 114 71 76 68 52 35 61 67 141 49 67 81 52 61 121 76 44 112 38 91 83 112 82 84 279 111 606 343 712 356 23 222 127 71 69 84 53 69 183 102 158 84 60 79 103 81 62 85 61 228 209 78 47 57 66 373 63 73 700 82 97 113 94 72 106 92 81 652 136 128 45 65 149 211 93 70 354 74 41 46 146 46 71 61 103 68 29 74 60 162 89 40 120 82 83 54 114 28 131 67 50 84 3-hydroxybutanoic acid 5529 1054 1869 582 1076 12958 27056 1847 2473 1693 4555 5373 2336 7852 587 1597 1274 731 17145 10016 11585 4751 5428 4830 831 829 13496 13967 19509 8007 702 6833 19296 41870 17522 28700 3481 6757 1582 2853 4822 1474 7145 15621 4757 505 2681 2009 1253 2111 1158 1374 1355 898 5421 3273 5624 2745 3257 1964 44144 16849 30709 13754 2333 4152 3067 5812 2625 6421 6423 11410 1785 4680 6714 1348 2091 3805 5015 1252 3899 15729 4786 2106 7298 2130 7070 14562 20374 9497 905 3990 3112 1480 531 646 2336 6181 2639 1370 1004 1102 1509 651 3827 6602 23656 48829 577 1402 11521 5299 449 33268 17339 5006 4653 2483 7635 2855 4353 2646 1569 24353 10975 3013 1609 866 1952 3616 11624 24227 11280 14742 3970 1935 33538 5395 3719 2501 1634 6046 3029 1934 305 2668 2562 3100 5474 15854 5749 2475 1048 4756 2609 3926 13142 6474 3238 18729 5532 6438 31944 1667 2562 2738 2928 1900 1005 2656 5702 13223 471 919 1124 5760 4283 8275 4428 1435 3260 3651 8286 5613 1200 2406 4606 1260 2087 2487 5970 4875 3-aminoisobutyric acid 335 110 442 255 496 313 1332 708 210 273 648 613 921 423 850 264 406 178 756 415 541 269 541 555 653 303 439 254 554 339 173 923 204 516 357 643 219 621 955 244 494 234 343 784 387 109 652 284 138 407 182 237 403 279 597 500 934 295 467 206 319 127 1126 258 392 1105 447 977 338 738 399 926 513 331 726 213 447 806 891 232 602 39688 507 244 447 2078 21692 912 1530 662 742 703 2719 265 391 214 473 291 806 198 2134 329 362 1089 262 696 517 1116 618 1144 579 735 572 707 327 1022 556 372 315 835 899 834 462 660 281 553 322 1225 448 755 975 2365 657 1307 785 212 549 1017 459 792 300 1287 578 305 412 297 531 312 660 239 634 556 222 2008 249 543 342 484 694 414 411 116 871 215 779 128 538 428 261 423 391 276 177 1455 226 495 232 305 278 212 356 306 597 429 380 433 1050 411 1220 321 1084 657 2-ketoisocaproic acid 2363 2133 1752 336 712 1934 1488 1744 1418 1311 1777 2218 1389 2265 814 1219 2088 2081 4174 3351 2605 2351 2369 2056 1948 2261 1124 1542 5079 2798 1076 2850 1592 1700 2391 2692 1675 1946 2159 2834 2134 2019 2850 3782 2840 1216 1872 2133 1549 1748 1793 1289 2144 2378 2370 1579 2809 2465 2436 2289 1185 923 2241 1590 2198 1699 2890 2427 1518 1571 2449 2129 1122 4084 2596 1561 2361 2419 2094 1733 1635 2202 1609 1764 2510 1878 1610 2326 3074 1857 708 1704 3088 2367 1497 931 1229 2293 1078 1825 724 1543 1021 982 907 650 2085 1339 1266 1209 2033 2247 447 1737 1599 2135 732 1900 2657 1943 1936 1866 1688 1014 1146 1275 1814 439 2954 2312 833 906 1392 1654 1661 3374 2704 2260 4577 1634 2298 924 1556 2564 501 1997 1777 1315 607 2628 1128 1737 1736 2045 1472 1961 2540 4167 2787 2758 3675 1742 3068 2194 2535 2256 2730 2420 1793 3149 2548 3155 1428 1570 1666 2487 2679 3304 2421 1686 3075 1168 1640 2351 1506 2467 3814 2210 1488 2745 4304 1941 2-hydroxyvaleric acid 1310 378 647 342 683 511 1226 325 477 351 1137 1318 1288 794 509 902 760 400 1625 710 1472 720 1329 1042 964 530 885 397 1333 566 440 1451 392 569 564 814 899 1658 321 615 1093 648 521 1476 1170 269 1118 316 379 733 361 563 1139 622 1253 850 1128 322 684 335 635 254 1377 638 835 1430 545 851 403 1284 595 1021 949 716 947 361 647 1441 1392 319 1072 4906 1020 636 648 788 2605 2241 1581 712 926 1151 1039 526 472 424 1047 648 1339 502 119519 671 876 65528 356 1084 496 967 837 1223 1123 1257 531 1140 896 1661 757 504 821 559 1091 1206 691 1133 462 934 508 872 1711 3627 913 2279 1520 2898 1396 369 1041 1415 750 2723 650 3044 1611 586 588 497 786 398 1427 548 271 608 244 1091 518 991 1853 821 443 849 846 864 1660 438 1073 417 1066 1169 225 1208 1342 453 418 733 722 1252 325 543 498 480 722 676 990 1255 485 422 813 1283 1655 468 1797 1119 2-hydroxyhippuric acid 107 30 92 457 723 35 94 38 46 34 141 131 52 59 30 147 63 43 53 44 218 81 75 89 107 46 85 57 92 67 24 54 53 105 39 56 46 103 23 109 75 29 41 123 109 64 54 32 70 56 37 167 138 66 62 145 160 34 170 87 81 27 59 30 44 80 52 114 68 41 27 55 81 89 94 82 34 60 84 39 79 56 153 72 56 106 42 76 120 41 784 71 90 54 99 47 82 22 282 36 60 172 107 25 19 72 23 71 34 75 69 118 248 82 43 76 51 64 85 48 62 67 34 99 47 93 28 546 87 39 65 83 50 88 62 51 61 69 92 65 44 118 44 51 380 79 95 44 33 37 79 81 27 64 33 57 136 59 24 31 52 175 107 76 74 30 101 65 29 49 112 78 182 97 45 94 48 109 322 34 70 34 91 150 21 38 68 80 96 44 77 75 2-hydroxyglutaric acid 163 422 1120 330 1271 258 1655 136 756 270 1419 214 225 473 796 1139 541 365 1574 319 1001 226 198 215 1381 243 1234 306 1561 238 218 191 412 1069 381 1369 643 2124 273 1084 178 393 629 2527 1533 327 1128 297 545 1603 285 1496 1086 231 221 1906 1497 332 1587 607 550 271 990 631 321 2182 452 1599 221 1629 286 1349 1964 581 1111 492 241 1382 233 417 271 905 1785 280 201 1638 239 872 1011 547 979 349 1598 296 1073 295 1274 345 1652 216 1186 433 1021 357 321 1328 220 1465 252 1429 800 232 205 1737 379 198 1375 321 1964 329 199 1986 210 1620 171 1274 220 930 246 1002 438 1117 603 1977 246 444 1392 448 1575 6014 323 919 269 323 308 341 1271 162 1478 436 1279 739 319 1155 575 230 550 211 313 332 460 121 349 121 926 216 909 1460 293 1182 309 1191 398 1207 415 145 466 1450 197 324 1686 333 1403 203 156 158 1432 389 518 152 716 65 2-hydroxybutanoic acid 7912 7798 16138 11431 2017 7473 17253 4071 7576 5136 13253 8389 3834 12001 3234 8697 6166 3309 30353 15969 35785 13798 8826 7510 12015 5961 13504 10522 22206 8441 3921 10487 5128 13215 12209 23352 6416 12725 5736 11191 7551 10321 4459 12446 9810 2036 21339 3698 2770 10563 5240 7577 12291 6372 7725 7301 14618 6058 11666 6152 16067 6311 25063 11355 7164 17303 6667 15938 3632 7988 16826 33718 7826 26412 37060 2589 4311 8946 7786 4167 6125 17904 15962 6900 10252 5964 7823 28505 14725 6615 1816 5905 24065 10225 6865 2206 15277 17644 11928 7392 9592 5810 7794 4978 6903 12752 7832 17796 2707 6292 35267 8135 6867 21279 11174 8312 18431 10081 11053 3960 6528 19133 8118 21858 7884 10140 5186 1864 10300 20252 3353 7041 10005 20190 6521 11627 30597 8749 23543 8223 5095 9493 4865 8649 5510 11001 13640 5987 22065 13251 12155 14739 5588 16948 6769 6692 26241 29933 14004 23409 18592 11104 49334 5199 13056 7319 10255 16244 3471 9858 8658 18446 3447 6970 7973 8072 7908 18007 10663 5674 13889 5103 12901 7090 5026 8495 15365 6110 10205 7324 19624 7582 2-deoxytetronic acid NIST 761 735 1243 206 415 667 1396 299 566 391 776 784 275 499 575 1583 950 405 2862 1824 2260 754 743 720 934 408 788 717 1756 896 709 865 464 1095 921 1382 1080 1803 299 804 782 1017 465 915 1128 448 1892 394 721 1128 745 504 905 397 798 1382 984 516 1621 894 359 410 1890 979 623 1895 610 1054 539 1360 1103 1833 953 1821 2331 746 389 984 762 497 698 4197 1670 591 794 1322 1589 1719 2209 1064 345 700 1440 542 1320 687 1830 768 1304 861 1631 782 1356 1257 439 455 647 1740 544 1218 1348 597 278 2394 1318 771 1484 1089 1124 245 676 1149 659 825 362 1248 890 441 822 1539 400 593 840 1543 616 930 1521 772 1481 1101 525 1501 867 823 148 1097 1202 463 1492 770 939 1227 529 938 701 510 1617 2867 1459 1067 460 742 2023 829 1173 213 1697 2085 662 1538 866 772 383 1013 1171 835 294 468 758 243 503 622 1360 822 460 643 1329 519 727 885 2107 748 2-deoxyerythritol 283 318 533 285 431 359 335 417 229 452 260 348 394 492 166 564 458 466 202 314 635 252 288 377 479 264 372 373 503 335 398 426 282 410 437 362 381 581 254 494 254 456 458 634 495 409 295 356 538 242 389 633 367 349 280 608 587 356 563 527 554 383 592 231 360 535 316 769 534 1124 599 989 495 1041 1020 735 393 577 334 150 263 1215 534 534 209 317 567 326 3906 1808 240 301 645 322 510 271 765 333 801 480 635 681 474 712 345 357 287 678 377 738 421 277 174 345 424 354 818 569 591 343 250 586 247 779 392 532 335 435 361 539 274 389 341 1010 293 199 499 475 435 536 437 911 324 800 232 676 775 344 759 301 605 336 186 251 288 291 268 223 259 211 343 186 473 423 306 139 716 395 248 343 324 353 588 550 327 385 446 376 469 206 411 293 395 323 147 183 387 313 251 153 303 227 2,3-dihydroxybutanoic acid NIST 76 86 152 41 87 92 72 72 58 71 114 78 43 98 59 134 139 58 159 118 126 71 118 42 129 102 102 144 160 67 57 99 91 138 37 60 117 202 111 47 65 122 72 83 152 107 137 75 102 80 59 164 29 136 79 94 328 130 69 53 122 44 120 81 30 115 199 318 63 198 45 81 125 60 169 64 63 120 74 88 26 825 115 82 64 78 237 118 85 48 58 62 172 50 85 56 146 53 299 41 142 135 183 48 55 101 60 70 56 118 65 17 83 165 86 77 192 101 83 42 50 113 56 98 45 184 76 71 53 143 49 41 53 101 55 64 45 55 106 75 44 113 44 94 44 110 136 65 171 58 129 95 129 67 54 51 136 102 76 95 110 78 147 80 143 105 152 198 68 201 93 211 84 173 111 37 57 106 101 67 52 82 206 63 72 43 154 82 131 65 98 64 2,3,5-trihydroxypyrazine NIST 21 26 57 25 56 48 35 41 58 30 79 45 22 48 29 53 52 21 35 5 66 43 34 39 62 41 50 58 92 52 30 40 16 32 17 37 39 55 44 45 59 41 16 95 107 40 45 75 36 86 39 82 41 38 38 54 81 32 69 22 66 57 41 23 42 84 32 52 41 63 37 29 51 31 87 37 52 59 34 65 16 54 73 11 53 52 31 108 73 64 49 50 58 56 39 56 54 10 75 41 45 64 45 29 75 40 35 46 46 82 47 20 30 53 65 56 41 21 76 20 62 55 27 51 45 58 55 33 26 66 42 75 46 59 37 65 44 46 59 39 27 52 33 69 50 38 51 36 32 39 82 38 29 66 48 31 74 71 38 45 79 41 74 54 61 39 66 57 10 56 32 46 41 57 45 37 23 47 41 33 51 50 68 34 34 64 70 86 82 32 57 41 1-monostearin 64 101 137 62 104 66 130 84 85 114 177 87 43 169 178 203 126 91 153 105 222 134 61 52 186 124 189 144 141 91 90 101 101 137 91 71 79 108 95 102 45 123 100 91 200 100 206 154 81 164 93 158 192 113 59 131 152 108 93 86 170 51 145 130 74 139 70 135 50 246 80 102 142 104 197 107 73 172 67 105 58 90 223 67 69 188 111 149 182 138 182 75 119 71 102 104 125 74 168 84 165 96 209 131 98 108 124 187 58 141 157 70 52 131 62 69 188 103 138 88 43 121 75 155 102 184 28 97 82 110 121 206 113 193 71 84 89 82 135 132 57 33 93 63 45 121 141 80 138 67 123 102 112 141 89 44 108 98 68 72 106 62 129 51 162 77 201 108 586 105 225 113 68 98 53 48 89 155 71 50 153 81 150 70 41 57 118 57 117 41 103 90 1-monopalmitin 56 50 143 77 122 75 136 79 98 119 204 82 49 216 54 133 130 50 230 94 213 64 67 87 239 119 320 138 183 63 81 74 46 255 74 147 86 108 75 165 50 78 71 141 122 81 223 49 55 143 63 169 317 128 48 120 221 57 195 106 129 65 176 116 54 189 77 152 46 171 46 104 183 86 176 42 12 109 107 68 59 107 210 76 50 118 73 182 183 79 86 90 119 34 89 41 100 106 146 96 108 60 195 81 52 102 58 248 40 180 209 96 126 200 50 71 150 68 132 65 74 100 77 115 66 190 133 159 56 101 88 112 95 184 52 54 69 71 251 109 40 172 63 73 75 50 197 49 82 73 181 139 65 147 48 78 108 83 28 43 115 39 123 42 82 59 177 79 128 88 122 132 74 136 48 71 77 147 51 52 209 98 204 54 50 69 137 47 96 65 117 46 1-monoolein 1646 203 542 201 549 168 676 225 446 358 565 81 284 548 336 746 459 220 1547 488 1574 337 100 100 1020 434 1030 348 354 161 174 182 206 1282 327 598 215 386 252 805 1677 300 289 562 726 214 1154 250 173 692 248 437 1211 381 91 448 926 212 294 151 427 182 887 400 292 1221 211 632 302 614 149 332 727 273 582 257 240 497 165 285 211 411 350 163 275 308 187 893 431 207 459 222 639 293 417 218 411 230 557 187 479 216 525 212 218 529 226 359 160 376 1210 158 149 1408 229 104 710 262 387 238 103 520 187 415 302 673 206 612 166 364 340 614 347 918 164 214 418 206 439 483 141 257 258 211 172 246 1000 175 610 239 314 1062 208 1099 219 1486 2428 304 180 1622 3329 1274 313 1351 3225 1559 2877 491 184 379 74 339 361 194 150 124 355 953 197 179 744 216 230 1849 1607 1715 3095 1186 3352 1763 3034 1704 1,5-anhydroglucitol 7217 11462 23078 7087 12553 6839 15832 3822 2185 9505 19108 7047 8748 30189 13710 39727 9745 4677 1728 1018 3470 1460 6819 6013 8170 5027 33001 11827 22831 10114 15948 8393 2988 10373 5231 10478 11484 19565 8161 13902 5713 12300 8858 21824 12027 4860 26643 5287 8310 26664 12581 14626 9260 5030 7039 17957 9201 4274 13991 8291 15772 6648 6460 3081 3803 7778 4039 9273 5656 13535 5856 12820 17861 13410 15907 8464 5951 9540 6799 8605 6181 1403 19520 8451 7300 15679 464 12667 13771 6699 10561 6292 14198 5387 37929 15031 17473 4870 15454 9852 8479 8058 38267 4923 4982 10969 11036 26678 8666 18216 9001 7063 6061 3463 1597 6666 13356 7712 17125 5766 6311 14765 8067 19236 7980 23835 9963 11874 7009 14990 5751 9457 3041 6004 5971 8108 13132 7439 14485 20206 9215 14772 6703 3120 6085 8282 5841 8162 14079 5853 18003 15838 6426 7837 3310 6214 14473 4410 2458 2507 19400 7631 4680 6027 6878 8812 11076 15959 5238 14539 7615 20174 8668 13610 7572 7789 1467 2488 8153 4758 9281 11437 30915 7978 3340 12405 22350 16197 22042 3137 9570 6293 N-acetylglucosamine 832365 912851 2737 791767 1128 891621 1824 900957 1801 959655 2614 700844 1119222 3218 950779 3240 3518 836174 4190 930323 5130 1011388 970626 961227 3043 928911 1353 884365 3691 1030101 855301 805175 1081240 2857 734421 3834 939034 3612 902272 3868 899603 843822 865495 1054 2705 1009613 2489 993843 1024540 1804 865883 2597 1846 896184 947276 2991 2148 919830 1765 910376 867 899146 1936 858191 977349 3896 853300 4821 964040 3275 821914 4386 5904 609238 4120 939275 806465 4819 936276 824935 913887 15900 3701 854400 926271 6262 828556 1235 2462 981391 1680 936439 4781 953029 3163 977873 2467 838284 3454 785541 1561 905407 1763 852727 906548 1945 927083 2538 942263 3006 3514 926436 884491 1522 747523 924654 2298 860182 2812 1084771 921102 1680 902668 1879 934997 2810 826097 1621 902693 3134 902427 2381 879888 1151 928304 860178 1846 764937 2954 2847 807064 3497 836969 647870 877734 844736 3636 889632 4946 899311 3096 1844 848352 3214 907877 876585 1823 1406 931207 865416 1398 876322 1197 856678 1299 889376 1202 3274 838038 3133 697790 1766 737534 3024 806722 842866 688225 1627 804569 878877 2778 1067582 3417 696134 912850 788819 2131 671918 1502 958174 1267 847544 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID xylose 542808 103 xylitol 566570 217 xanthine 702391 353 valine 313224 144 uridine 856953 258 uric acid 731185 441 urea 328046 171 tyrosine 671085 218 tryptophan 779148 202 trans-4-hydroxyproline 460567 158 tocopherol alpha 1067178 237 threose 446119 205 threonine 408911 117 threonic acid 497167 292 threitol 466753 217 taurine 556913 326 tagatose 632392 307 sucrose 913309 271 succinic acid 370518 247 stearic acid 787358 117 shikimic acid 610984 204 serine 394650 204 salicylic acid 480445 267 saccharic acid 699250 333 ribose 553058 307 quinic acid 633864 255 pyruvic acid 212241 174 pyrophosphate 327474 110 pseudo uridine 813829 217 proline 364232 142 pipecolic acid 404019 156 pimelic acid 521297 155 phenylethylamine 510041 174 phenylalanine 538016 218 phenylacetic acid 367615 164 pelargonic acid 399114 117 paracetamol 538566 206 parabanic acid NIST 464937 100 palmitoleic acid 706298 129 palmitic acid 713542 313 oxoproline 486012 156 oxalic acid 261697 147 ornithine 619715 142 oleic acid 779154 339 N-methylalanine 286258 130 nicotinic acid 353863 180 naproxen 736205 185 N-acetylglycine NIST 356109 174 N-acetylglutamate 477593 158 myristic acid 634167 285 myo-inositol 729867 305 methylhexadecanoic acid 750645 117 methionine sulfoxide 604971 128 methionine 483425 176 methanolphosphate 289507 241 mannitol 665209 103 maltotriose 1177212 204 maltose 946060 361 maleimide 244928 154 malate 462908 233 lysine 663088 156 linolenic acid 779785 108 linoleic acid 777102 337 lignoceric acid 977226 117 levoglucosan 569799 204 leucine 346072 158 lauric acid 547502 117 lactic acid 216442 191 lactamide 265523 232 kynurenine 769271 218 isothreonic acid 489846 292 isoleucine 359190 158 isocitric acid 616685 245 inulobiose 930708 204 inosine 897806 230 indole-3-lactate 764543 202 indole-3-acetate 685195 202 hydroxylamine 255313 146 histidine 663638 154 hippuric acid 637165 174 heptadecanoic acid NIST 737676 117 glycolic acid 227487 177 glycine 368041 174 glycerol-alpha-phosphate 591357 299 glycerol-3-galactoside 805516 204 glycerol 343749 205 glyceric acid 377001 189 glutaric acid 421227 158 glutamine 599904 156 glutamic acid 528717 246 glucuronic acid 666401 333 glucose 658866 160 gluconic acid 693140 333 gamma-tocopherol 1026222 223 fumaric acid 390988 245 rhamnose 577861 117 fucose 584612 117 fructose 638631 307 ethanolamine 344330 174 erythrose 443286 205 erythritol 471274 205 dihydro-3-coumaric acid 583527 205 cystine 804722 218 cysteine-glycine 715639 220 cysteine 499495 220 creatinine 504442 115 conduritol beta epoxide 704220 318 citrulline 621606 157 citric acid 617288 273 cholesterol 1079689 129 caprylic acid 343899 201 capric acid 451122 117 beta-mannosylglycerate 633028 259 beta-glycerolphosphate 574153 243 beta alanine 435138 248 benzylalcohol 281338 165 benzoic acid 339299 179 behenic acid 919675 132 azelaic acid 610175 317 aspartic acid 480295 232 asparagine 553169 116 arachidonic acid 835751 91 arachidic acid 855930 117 arabitol 572514 307 arabinose 546892 217 aminomalonic acid 455266 218 alpha ketoglutaric acid 507734 198 alanine 243537 116 adipic acid 475399 111 adenosine-5-phosphate 1038945 169 aconitic acid 586574 229 acetophenone NIST 238719 105 5-methoxytryptamine 863982 174 5-hydroxynorvaline NIST 494838 142 4-hydroxyproline 484516 140 3-phosphoglycerate 609618 299 3-hydroxybutanoic acid 278651 191 3-aminoisobutyric acid 309799 102 2-ketoisocaproic acid 310629 200 2-hydroxyvaleric acid 310750 131 2-hydroxyhippuric acid 725431 324 2-hydroxyglutaric acid 506359 129 2-hydroxybutanoic acid 257844 131 2-deoxytetronic acid NIST 390395 117 2-deoxyerythritol 354236 117 2,3-dihydroxybutanoic acid NIST 384445 292 2,3,5-trihydroxypyrazine NIST 531135 344 1-monostearin 959625 399 1-monopalmitin 900928 371 1-monoolein 952993 129 1,5-anhydroglucitol 633295 191 N-acetylglucosamine 844341 290 METABOLITES_END #END