#METABOLOMICS WORKBENCH michaelsa93_20160426_170149_mwtab.txt DATATRACK_ID:608 VERSION 1 CREATED_ON July 9, 2016, 12:09 pm #PROJECT PR:PROJECT_TITLE Serum phosphatidylethanolamine levels distinguish benign from malignant solitary PR:PROJECT_TITLE pulmonary nodules and represent a potential diagnostic biomarker for lung PR:PROJECT_TITLE cancer. PR:PROJECT_SUMMARY Recent computed tomography (CT) screening trials showed that it is effective for PR:PROJECT_SUMMARY early detection of lung cancer, but were plagued by high false positive rates. PR:PROJECT_SUMMARY Additional blood biomarker tests designed to complement CT screening and reduce PR:PROJECT_SUMMARY false positive rates are highly desirable. In the current study, we expand upon PR:PROJECT_SUMMARY our initial experimental findings as part of the discovery phase by evaluating PR:PROJECT_SUMMARY metabolites in serum from subjects with benign or malignant SPNs using a PR:PROJECT_SUMMARY combined approach of gas chromatography time-of-flight mass spectrometry PR:PROJECT_SUMMARY (GC-TOFMS) and hydrophilic liquid chromatography accurate mass quadrupole PR:PROJECT_SUMMARY time-of-flight mass spectrometry (HILIC-qTOFMS). Furthermore, we evaluated serum PR:PROJECT_SUMMARY collected pre-diagnosis and at-diagnosis of lung cancer in addition to samples PR:PROJECT_SUMMARY obtained post-surgical intervention from subjects with malignant SPNs PR:PROJECT_SUMMARY (post-diagnosis). We hypothesize that our systems biology approach to identify PR:PROJECT_SUMMARY candidate metabolomics biomarkers will ultimately lead to improved early PR:PROJECT_SUMMARY detection of lung cancer and can be used in as a companion blood test to LDCT PR:PROJECT_SUMMARY screening. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:PUBLICATIONS doi: 10.3233/CBM-160602. #STUDY ST:STUDY_TITLE Serum phosphatidylethanolamine levels distinguish benign from malignant solitary ST:STUDY_TITLE pulmonary nodules and represent a potential diagnostic biomarker for lung cancer ST:STUDY_TITLE (part II) ST:STUDY_SUMMARY Recent computed tomography (CT) screening trials showed that it is effective for ST:STUDY_SUMMARY early detection of lung cancer, but were plagued by high false positive rates. ST:STUDY_SUMMARY Additional blood biomarker tests designed to complement CT screening and reduce ST:STUDY_SUMMARY false positive rates are highly desirable. In the current study, we expand upon ST:STUDY_SUMMARY our initial experimental findings as part of the discovery phase by evaluating ST:STUDY_SUMMARY metabolites in serum from subjects with benign or malignant SPNs using a ST:STUDY_SUMMARY combined approach of gas chromatography time-of-flight mass spectrometry ST:STUDY_SUMMARY (GC-TOFMS) and hydrophilic liquid chromatography accurate mass quadrupole ST:STUDY_SUMMARY time-of-flight mass spectrometry (HILIC-qTOFMS). Furthermore, we evaluated serum ST:STUDY_SUMMARY collected pre-diagnosis and at-diagnosis of lung cancer in addition to samples ST:STUDY_SUMMARY obtained post-surgical intervention from subjects with malignant SPNs ST:STUDY_SUMMARY (post-diagnosis). We hypothesize that our systems biology approach to identify ST:STUDY_SUMMARY candidate metabolomics biomarkers will ultimately lead to improved early ST:STUDY_SUMMARY detection of lung cancer and can be used in as a companion blood test to LDCT ST:STUDY_SUMMARY screening. 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:PUBLICATIONS doi: 10.3233/CBM-160602. #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 53-81 SU:GENDER Male/Female SU:HUMAN_SMOKING_STATUS Former/Current #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 63 131008dlvsa27_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 44 131008dlvsa08_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 111 131009dlvsa25_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 33 131007dlvsa47_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 56 131008dlvsa20_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 116 131009dlvsa30_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 119 131009dlvsa33_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 109 131009dlvsa23_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 74 131008dlvsa38_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 10 131007dlvsa24_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 122 131009dlvsa36_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 9 131007dlvsa23_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 97 131009dlvsa11_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 21 131007dlvsa35_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 4 131007dlvsa18_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 27 131007dlvsa41_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 99 131009dlvsa13_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 3 131007dlvsa17_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 29 131007dlvsa43_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 68 131008dlvsa32_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 15 131007dlvsa29_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 23 131007dlvsa37_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 1 131007dlvsa15_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 13 131007dlvsa27_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 24 131007dlvsa38_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 34 131007dlvsa48_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 20 131007dlvsa34_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 57 131008dlvsa21_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 75 131008dlvsa39_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 115 131009dlvsa29_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Cancer Type=N/A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 85 131008dlvsa49_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 5 131007dlvsa19_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=small cell; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 11 131007dlvsa25_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 12 131007dlvsa26_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a and Small cell; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 19 131007dlvsa33_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 6 131007dlvsa20_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 103 131009dlvsa17_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 8 131007dlvsa22_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 2 131007dlvsa16_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 18 131007dlvsa32_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adenocarcinoma 1A; Nodule Classification=Single Nodule SUBJECT_SAMPLE_FACTORS 26 131007dlvsa40_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=squamous 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 37 131008dlvsa01_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=small cell (metastatic); Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 22 131007dlvsa36_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 55 131008dlvsa19_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 46 131008dlvsa10_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno stage 2; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 28 131007dlvsa42_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno Stg IV; Nodule Classification=No NODULES SUBJECT_SAMPLE_FACTORS 16 131007dlvsa30_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 42 131008dlvsa06_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 107 131009dlvsa21_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 25 131007dlvsa39_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 14 131007dlvsa28_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=No NODULES SUBJECT_SAMPLE_FACTORS 87 131009dlvsa01_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=squa IIIa; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 92 131009dlvsa06_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 86 131008dlvsa50_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 41 131008dlvsa05_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 47 131008dlvsa11_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=small cell; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 38 131008dlvsa02_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 17 131007dlvsa31_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 52 131008dlvsa16_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=squa IIIa; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 100 131009dlvsa14_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 89 131009dlvsa03_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 83 131008dlvsa47_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 53 131008dlvsa17_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 78 131008dlvsa42_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 91 131009dlvsa05_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 93 131009dlvsa07_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 108 131009dlvsa22_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 112 131009dlvsa26_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 65 131008dlvsa29_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=squamous 1b; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 73 131008dlvsa37_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 36 131007dlvsa50_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adenocarcinoma 1A; Nodule Classification=Single Nodule SUBJECT_SAMPLE_FACTORS 50 131008dlvsa14_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=squamous 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 106 131009dlvsa20_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 102 131009dlvsa16_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 113 131009dlvsa27_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno stage 2; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 101 131009dlvsa15_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 121 131009dlvsa35_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 124 131009dlvsa38_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 77 131008dlvsa41_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=small cell; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 72 131008dlvsa36_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO ONLY SUBJECT_SAMPLE_FACTORS 80 131008dlvsa44_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 49 131008dlvsa13_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1b; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 125 131009dlvsa39_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a and Small cell; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 105 131009dlvsa19_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 110 131009dlvsa24_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 45 131008dlvsa09_1 Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 114 131009dlvsa28_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 117 131009dlvsa31_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=squamous 1b; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 66 131008dlvsa30_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1a; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 118 131009dlvsa32_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=small cell (metastatic); Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 58 131008dlvsa22_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 64 131008dlvsa28_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 76 131008dlvsa40_1 Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno stage 2; Nodule Classification=SOLID NODULES ONLY SUBJECT_SAMPLE_FACTORS 81 131008dlvsa45_1 Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno 1A; Nodule Classification=GGO + SN SUBJECT_SAMPLE_FACTORS 82 131008dlvsa46_1 Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Cancer Type=adeno Stg IV; Nodule Classification=No NODULES #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected from all patients enrolled in the protocol before CO:COLLECTION_SUMMARY diagnosis (>6 months prior to surgery, pre-diagnostic). Additional blood samples CO:COLLECTION_SUMMARY were collected from some of the lung cancer patients, at-diagnosis (at CO:COLLECTION_SUMMARY diagnosis) and post-treatment (after surgery). All but one patient had their CO:COLLECTION_SUMMARY “at-diagnosis” sample collected before surgery, usually within days prior to CO:COLLECTION_SUMMARY surgery, likely on their pre-operation visit. Surgery was usually performed CO:COLLECTION_SUMMARY within 1–3 months of diagnosis. Diagnosis was made by biopsy and/or surgery CO:COLLECTION_SUMMARY with all tissue diagnoses confirmed by pathology. CO:SAMPLE_TYPE Blood CO:BLOOD_SERUM_OR_PLASMA Serum #TREATMENT TR:TREATMENT_SUMMARY The NYU Lung Cancer Biomarker Center performs low-dose CT-scan screening for TR:TREATMENT_SUMMARY high-risk smokers as part of the National Cancer Institute’s Early Detection TR:TREATMENT_SUMMARY Research Network Program (EDRN). Lung cancer cases for this study were confirmed TR:TREATMENT_SUMMARY by pathology (Table 1). Patients with benign nodules were those with stable TR:TREATMENT_SUMMARY nodules or ground glass opacity (GGO) over at least two year period with annual TR:TREATMENT_SUMMARY CT scans performed. Post-diagnosis samples were collected at least one month TR:TREATMENT_SUMMARY post-surgery. Selection of cases was performed by NYU and the blinded serum TR:TREATMENT_SUMMARY samples were sent to University of California, Davis Medical Center (UCDMC) for TR:TREATMENT_SUMMARY analysis. None of the study subjects had previous cancer or chemotherapy. All TR:TREATMENT_SUMMARY subjects had blood drawn by EDRN protocol, performed spirometry according to ATS TR:TREATMENT_SUMMARY guidelines,and answered questionnaires with smoking and occupational history. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30µl of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450µL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450µL aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 µL 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP blood-GCTOF-11082012.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION Pos MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 131007dlvsa27_1 131008dlvsa21_1 131008dlvsa39_1 131009dlvsa29_1 131009dlvsa01_1 131009dlvsa06_1 131008dlvsa08_1 131009dlvsa25_1 131007dlvsa47_1 131008dlvsa20_1 131009dlvsa30_1 131009dlvsa33_1 131009dlvsa23_1 131008dlvsa38_1 131007dlvsa24_1 131009dlvsa36_1 131007dlvsa23_1 131009dlvsa11_1 131007dlvsa35_1 131007dlvsa18_1 131007dlvsa41_1 131009dlvsa13_1 131007dlvsa17_1 131007dlvsa43_1 131008dlvsa32_1 131007dlvsa29_1 131007dlvsa37_1 131007dlvsa15_1 131007dlvsa38_1 131007dlvsa48_1 131007dlvsa34_1 131008dlvsa49_1 131007dlvsa19_1 131007dlvsa25_1 131007dlvsa26_1 131007dlvsa33_1 131007dlvsa20_1 131009dlvsa17_1 131007dlvsa22_1 131007dlvsa16_1 131007dlvsa32_1 131007dlvsa40_1 131008dlvsa01_1 131007dlvsa36_1 131008dlvsa19_1 131008dlvsa10_1 131007dlvsa42_1 131007dlvsa30_1 131008dlvsa06_1 131009dlvsa21_1 131007dlvsa39_1 131007dlvsa28_1 131008dlvsa50_1 131008dlvsa05_1 131008dlvsa11_1 131008dlvsa02_1 131007dlvsa31_1 131008dlvsa16_1 131009dlvsa14_1 131009dlvsa03_1 131008dlvsa47_1 131008dlvsa17_1 131008dlvsa42_1 131009dlvsa05_1 131009dlvsa07_1 131009dlvsa22_1 131009dlvsa26_1 131008dlvsa29_1 131008dlvsa37_1 131007dlvsa50_1 131008dlvsa14_1 131009dlvsa20_1 131009dlvsa16_1 131009dlvsa27_1 131009dlvsa15_1 131009dlvsa35_1 131008dlvsa41_1 131008dlvsa36_1 131008dlvsa44_1 131008dlvsa13_1 131009dlvsa39_1 131009dlvsa19_1 131009dlvsa24_1 131008dlvsa09_1 131009dlvsa28_1 131009dlvsa31_1 131008dlvsa30_1 131009dlvsa32_1 131008dlvsa22_1 131008dlvsa28_1 131008dlvsa40_1 131008dlvsa45_1 131008dlvsa46_1 131009dlvsa38_1 Factors Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Benign Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Benign Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Benign Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Benign Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Benign Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Male | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:Yes | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Female | Emphysema/COPD:No | Group:Cancer Smoking Status:Former | Gender:Male | Emphysema/COPD:No | Group:Cancer Smoking Status:Current | Gender:Female | Emphysema/COPD:Yes | Group:Cancer xylose 2722 948 956 1099 1031 1716 1771 1059 1757 2702 1427 5489 1426 1184 1511 1154 1190 1660 907 1519 1224 1133 808 1422 1499 1051 1203 2378 2294 1538 1759 1354 1364 1775 1127 1052 2515 1251 1126 589 1202 1403 2086 1308 1395 887 2330 1067 2056 1129 1808 672 666 1127 1598 1814 2254 2018 1456 1279 641 1070 1341 1239 1367 1248 1527 1660 1936 871 811 905 2172 1613 2996 1836 2256 910 1159 1348 1016 1189 1408 774 1760 1617 1000 1365 1072 817 1069 2536 741 814 3111 xylitol 458 243 249 227 320 342 387 370 328 487 428 478 277 299 253 308 275 206 337 290 248 240 267 404 483 266 328 267 209 234 457 407 197 553 338 270 262 288 257 241 208 416 325 267 281 446 646 5106 245 256 335 354 245 488 281 308 240 330 523 345 316 330 279 407 208 265 251 467 299 209 258 324 309 306 425 226 194 207 301 347 344 260 260 374 989 1290 246 307 577 200 416 247 249 410 192 xanthine 430 237 194 335 392 512 360 281 264 223 108 529 321 485 301 373 183 287 214 209 263 262 333 274 344 348 261 368 406 507 655 265 236 421 218 356 254 194 156 303 171 331 322 336 290 306 279 188 267 153 232 408 194 282 284 434 412 311 432 240 123 150 169 269 230 380 799 495 831 183 392 213 262 208 377 335 315 384 235 169 454 261 570 502 435 734 270 366 364 353 192 426 283 170 236 valine 239759 178153 132359 189479 169952 226853 206789 139000 195233 181577 188729 128132 147255 15738 197006 192772 230864 123783 189050 204510 212890 169229 243700 217528 149574 255812 267070 248403 259674 170882 178017 265129 161305 163746 124583 151751 396691 303393 218071 181617 232541 254476 153760 143603 208186 191476 176370 115303 187016 119392 177321 147973 133340 180885 143745 217555 197024 206398 151643 164339 181431 211554 156070 152435 154907 263465 212009 213461 286405 207026 302489 256416 268201 238200 219882 372588 172893 247990 156238 178686 178072 140496 240123 175395 304530 306231 159487 203264 199538 155409 147704 224439 193321 207221 158785 uridine 157 219 235 196 252 402 352 118 154 187 292 97 75 94 185 185 277 179 132 146 130 93 153 134 155 182 139 285 184 241 194 229 155 198 172 184 110 169 214 170 101 259 152 195 115 147 188 240 51 80 152 131 165 171 146 160 340 35 259 225 175 211 180 157 199 159 264 168 210 239 143 190 211 26 309 138 169 64 163 359 488 236 249 291 111 65 117 213 236 152 60 222 35 269 223 uric acid 65639 37095 79703 120410 104036 84312 86732 44478 40610 40539 45418 43493 64248 13275 50529 56704 76213 18477 39693 48210 44464 42922 51184 40821 49544 33807 40761 62900 32926 70214 25971 59656 70028 29801 36146 52528 47156 59196 61463 41252 27371 30592 43408 48208 34670 19246 79363 37399 30742 6658 20604 10093 32760 53960 53009 68395 60170 34170 37607 16507 22982 37245 35514 51016 48138 38215 42211 59229 90146 18953 30124 35511 38927 13087 137529 19380 89255 46821 48109 42426 39015 41234 60947 63898 154791 180884 20721 35104 63148 25193 22300 121751 35849 29612 31558 urea 696409 390484 307660 568047 412171 402347 81089 484116 682215 346395 353105 360454 14874 5048 588367 473146 215333 325635 154526 392259 221174 239370 475872 541291 142838 266170 310237 329397 477220 279126 427891 407057 327226 284845 165123 286931 238063 490690 133361 512337 294924 698831 306032 624035 557178 230554 69637 201820 751833 49370 34450 156095 220267 219517 392463 118372 625344 207014 400101 9648 13019 235812 36200 46647 468544 715053 10037 32793 282223 37049 462929 134081 78411 392423 671323 652245 602050 161673 104215 229265 58610 322477 179383 327497 328978 46109 28246 551288 284556 31381 342030 1181687 441180 439622 34857 tyrosine 85105 37756 39919 51541 45682 59153 59960 44282 52923 57417 73076 47541 48625 22010 45306 51479 49669 42871 50282 45482 37492 51172 72796 56527 50586 99800 72287 39805 45802 46475 45985 84719 59607 46417 40101 36417 122613 66411 77065 46523 50732 55421 52019 49958 64653 57953 74882 52254 47034 35041 51107 42681 44119 56862 64082 95943 52935 58814 43543 114285 87942 55420 45748 50814 67641 92625 46266 59081 75000 65823 58392 80569 82779 42429 47198 76913 43068 88103 49619 49403 55247 34107 58120 57539 63837 80392 71548 57766 66892 32799 32560 62602 46080 48483 49838 tryptophan 65111 60154 57691 67525 57061 64213 58648 45882 51140 51886 53519 54292 49382 3896 55002 53175 66752 46844 66208 64373 55917 53098 79040 85158 28392 66555 61735 47503 45534 52802 56771 86878 60234 57036 31911 51370 100723 68863 57922 61402 69560 61980 67239 73102 78150 56667 66556 60160 48905 38023 68645 54503 41524 65653 54682 71030 62188 66572 67770 82169 68355 53899 52020 54507 64347 77081 40636 59829 63550 54965 49974 67359 83977 31762 47749 55345 42669 71422 58155 80178 71614 38435 77970 65233 63370 55626 54465 62970 57817 55748 49809 62918 68249 51879 51277 trans-4-hydroxyproline 1267 1232 1277 1557 1008 952 709 1029 1377 1170 1800 1231 1197 667 744 1468 886 1079 581 840 1131 1065 1031 1217 805 1179 1514 715 2176 875 1267 518 619 1380 1166 1208 1156 1076 929 1289 1871 1437 807 932 938 1418 1730 876 1556 1371 1131 703 1243 861 1087 1160 1167 1523 1174 547 893 687 1057 1132 954 752 1268 853 1000 386 1007 1131 1278 1143 1202 1054 1130 731 929 952 1111 693 1209 430 1445 1355 1119 829 946 1284 574 4066 834 1017 795 tocopherol alpha 9492 6809 5978 6189 9104 19338 6569 6634 7077 6459 3682 9772 8864 271 7094 3776 7114 4187 5433 3355 9739 4787 5523 6735 6057 8588 4523 5815 3561 6378 4932 11035 5867 7969 4583 8414 6408 10731 7610 6230 14991 6220 11739 8593 8248 7510 7227 5129 2472 2948 5061 4813 4345 6784 8541 2851 5004 3994 9671 9243 7702 10921 6899 9902 11650 2360 5538 9786 7986 4007 6201 6231 11373 6315 7822 5123 6341 7641 7121 8174 7608 8083 10313 10530 5800 12381 6519 7097 4867 9176 8427 6584 11868 5434 8442 threonine 44913 29364 33648 36826 38971 36994 35329 27198 39654 36971 29664 16468 16677 4048 37717 40489 35715 24982 36463 35130 35889 26816 39683 41752 34597 56743 39278 37058 37990 26421 41531 52223 26452 33519 23315 21635 73315 44811 38445 28336 31606 57575 43316 37002 61342 38088 45893 18806 34028 40647 61693 52878 22979 34892 27573 34967 51106 36404 24599 41551 43374 26801 22384 24183 37086 56697 34694 40523 39086 35818 39554 38772 43674 43322 38862 59673 29875 70512 24682 37779 32792 24773 49630 35575 37933 36094 30079 37486 29832 43940 41406 49829 28703 29480 24482 threonic acid 1771 4485 2012 3234 2253 5989 999 3664 992 8503 1889 3794 2726 664 1536 1007 1396 4481 2881 1102 5275 1307 2057 5411 626 476 1145 1322 1369 1769 777 1179 4069 3875 6075 7184 2036 3629 1606 3058 3909 2066 1391 2574 1553 1447 4135 2771 1365 1329 1917 3002 6704 2850 959 1238 772 719 2730 3497 4835 1679 1133 4256 831 353 563 926 1954 1071 2141 1645 1957 1185 1413 1001 4014 5183 1107 3162 2466 1266 1505 2273 1649 1275 705 956 1709 5187 4793 24931 1874 1911 3209 taurine 4567 7815 9474 11220 14999 33402 24930 5657 6220 5874 10836 8787 11693 12058 3801 11352 7707 6527 8057 5523 7904 10350 8069 12756 12850 12034 6831 15696 20746 12544 14457 7967 12340 5989 12018 8848 10929 7165 13327 9009 9812 6412 11278 13708 8647 16890 12135 5667 7911 7953 13667 15571 4896 13218 8248 8678 23708 7469 14471 11359 14578 12146 5141 7537 10625 14511 17755 12568 12404 7525 15638 12064 7080 11403 19523 12497 9927 15704 8430 12256 16897 8530 6063 15258 13867 16636 10263 9572 15262 10789 3932 7143 13769 14589 18785 tagatose 5362 9472 5767 5211 6359 3603 8532 15098 11014 14185 12119 19126 18695 382 7525 7804 6078 5261 5248 6058 8517 10417 9881 7915 9617 7553 12748 10232 3191 11678 7744 8958 5871 8601 10562 9587 4067 7362 3007 10759 4133 7429 12974 9290 8266 3193 10241 8375 4917 7816 8229 9935 6315 2621 10460 11816 8377 4777 2763 5780 2940 4933 4826 7045 5311 6174 6649 11847 4166 6632 8767 5814 11867 7855 5269 6728 6110 5526 5317 3687 2227 3404 8256 3922 22047 19171 12135 8498 6323 6079 3932 4614 3969 5142 8469 sucrose 264 137 126 350 278 59 314 457 234 157 192 202 87 4105 180 110 226 171 299 708 92 199 166 709 107 175 132 122 158 110 376 2375 119 457 54 141 206 63 382 424 173 113 104 34 177 46 95 43 143 118 117 187 223 189 87 362 186 99 146 114 391 318 325 104 84 67 293 105 66 317 82 84 200 150 1159 216 66 199 1355 162 178 63 742 567 988 460 152 641 161 241 94 388 119 87 163 succinic acid 596 548 638 690 804 637 818 497 430 558 664 511 718 4088 654 682 597 723 476 1237 455 988 1195 574 701 892 514 589 839 588 1738 817 741 502 1011 903 896 468 710 585 422 986 753 1754 1838 589 859 398 555 376 754 585 368 734 595 912 633 1211 604 674 655 778 529 833 640 730 878 828 758 835 672 673 788 785 1271 659 449 690 608 648 725 766 590 848 913 879 798 942 623 594 628 1228 720 486 721 stearic acid 170967 145807 159917 240589 224770 184977 134432 108959 115247 69512 162970 297230 257477 152150 243130 121616 149573 102605 166242 84124 102282 74030 215016 111021 123501 214544 133929 106286 111451 118163 68228 95997 122940 111864 108464 109090 131566 160845 217500 107524 116064 90181 99622 110060 118812 174405 212889 90869 132098 130349 176450 102900 125614 175602 152361 115701 125419 131051 205468 173739 141561 201445 147219 279320 159941 160536 200521 190864 169738 172473 76970 149005 197359 179027 182772 172347 143827 248845 188157 227732 215100 154836 202699 327017 154482 175938 210742 162365 135982 160810 155900 267723 157063 149283 207741 shikimic acid 4756 1773 3838 3312 3698 3278 4980 2550 4620 3203 4874 2383 3906 852 4794 332 2891 3039 2304 202 1334 1200 739 1177 1576 3009 2304 1289 307 1386 3138 314 3062 2586 632 685 211 1093 4555 926 911 273 2299 2014 166 1166 399 965 306 1637 2179 917 894 1828 1612 1958 732 270 1920 1596 1628 3057 3790 3861 1917 2135 1403 6095 2508 2507 1607 3303 4509 3050 1364 2620 1878 2212 3332 3419 1898 4899 2805 6007 2229 882 2650 4221 560 5391 6191 2161 1997 2300 2344 serine 50846 53045 36299 47030 43151 51991 47609 31645 38762 35278 57419 40787 44084 61010 29175 59546 35023 34552 43433 58941 53504 35073 73389 54807 53773 82242 40409 47471 66212 44588 64068 87430 35620 45870 41891 37398 130900 42366 52656 35448 53806 152676 65569 52911 104537 50892 45089 28691 116431 40931 55896 53576 23881 40811 48194 65903 69392 70393 43046 53872 52933 47071 38374 45490 37670 60402 51572 51956 58559 42315 42046 60547 79736 46697 63791 54810 33321 80415 43970 44913 69752 35219 48278 86039 61079 52552 50976 51201 42967 47428 50241 174790 56235 38193 40640 salicylic acid 1157 348 461 322 273 4701 124509 4025 435 19690 302 307 295 312 12796 12619 391 459 445 371 466 268 296 382 342 441 419 314 566 449 343 472 330 374 356 336 356 327 315 126238 472 472 1163 25414 489 311 528 385 787 378 614 314 5362 444 413 5864 305 2408 274 780 3808 1901 704 356 298 427 256 278 261 458 6234 356 318 195 41105 325 6906 407 357 403 402 5840 54038 462 8840 686 238 356 408 358 265 308 345 5520 980 ribose 119 169 60 304 117 928 322 175 205 195 92 467 512 311 132 368 161 116 230 78 346 154 146 298 233 154 328 141 1970 310 222 251 159 847 71 76 309 281 106 177 167 215 156 71 190 458 611 233 49 163 303 110 101 182 388 129 2754 166 1113 193 199 47 160 384 209 159 282 399 295 312 152 93 195 65 1666 153 58 249 150 129 581 155 342 232 375 281 376 253 168 90 322 826 106 200 126 ribitol 219 438 174 777 703 159 725 561 643 213 261 194 432 585 615 252 383 313 426 393 546 878 1187 569 700 838 537 574 233 435 186 704 736 116 359 348 658 138 244 264 487 671 513 517 574 190 780 388 1207 243 596 309 166 988 401 259 422 562 222 1154 177 418 155 377 862 266 192 285 230 491 420 811 999 328 1411 33 232 331 519 187 202 1133 691 553 335 418 464 618 201 998 617 1601 263 416 1756 quinic acid 1225 1719 1170 1397 598 303 254 1673 1494 1844 774 2351 877 159 317 1370 538 1130 583 811 471 866 1505 1791 2213 2504 393 1188 998 221 1564 2550 434 1724 432 319 262 987 1603 1017 2901 405 3422 3276 2181 1169 305 442 539 1685 2123 1540 227 3479 1890 808 2418 1274 476 4742 1086 3512 2346 879 561 2151 451 376 727 1474 398 312 458 627 3907 469 1156 2041 1313 479 635 3186 569 863 2695 1722 321 1155 800 2002 1418 241 671 1970 3185 pseudo uridine 2349 1546 1349 2378 1891 1996 2084 2033 1898 2162 1643 1446 1694 275 1947 1837 2224 1314 1386 1838 1630 2092 2088 1866 2139 2119 1804 2228 1752 1925 3638 2425 1881 1916 1786 1550 2073 1389 1749 1515 1566 2133 2095 2234 1875 1122 2896 1517 3137 1424 1273 1761 1419 1353 2172 1772 2360 1991 1254 1628 1610 1866 1194 1986 1565 2592 1431 1517 1625 1225 1562 1115 1733 1120 3549 935 2568 1566 1505 2059 1535 1598 2408 1436 3538 3358 1355 1288 1697 1309 1274 6632 1672 1517 1902 proline 442679 107159 126861 151297 146054 87799 96140 150441 188646 163568 189697 90955 93489 31989 158243 202972 154812 104888 190321 200978 220853 205679 223375 271092 122650 356713 270848 117548 141394 115654 378125 204033 151488 154252 76351 140239 369772 140886 259133 115392 142330 230927 190159 149328 216049 162401 235911 168392 201786 147292 174058 168414 146952 177602 148100 238965 315805 184533 105374 271497 221992 137035 128007 139700 272067 308959 167382 246719 278122 214490 163451 240588 266723 182495 175673 309456 269716 165528 189964 158211 184959 160890 156421 195961 291727 333884 108977 144722 157338 166436 156087 249612 101764 119202 130997 pipecolic acid 1759 799 1638 1299 3664 742 883 1067 939 987 1391 822 800 725 1442 1851 1215 720 1032 1640 1268 1130 2007 931 832 1921 743 742 660 749 1689 978 952 1053 683 805 1170 1415 1363 1467 1873 1339 1777 960 1859 1277 1081 1287 1013 1117 999 1036 1202 945 974 1178 1136 779 751 1238 1084 962 1041 901 1557 940 719 1554 1075 902 1548 920 1022 953 889 1081 1441 926 964 992 784 696 1085 843 1512 1503 945 1129 769 1519 1726 1214 563 1288 819 phenylethylamine 936 516 1203 1033 1329 566 529 806 504 912 975 779 496 122 255 523 568 415 244 388 462 669 699 1256 576 565 599 529 661 588 635 346 245 373 458 413 948 238 369 646 712 662 895 579 1013 298 287 650 896 175 348 736 392 364 188 276 1573 402 619 240 241 355 667 467 298 502 311 235 292 1198 259 318 667 188 649 246 826 824 453 549 349 585 940 415 571 316 195 457 717 979 522 436 367 429 538 phenylalanine 41332 23373 21264 28494 29243 31852 30781 23253 25143 24551 26429 28057 27659 8559 21185 32156 24401 17179 24048 38285 24199 23498 54433 32070 27735 38398 34634 28929 38106 28759 28454 58896 23563 24939 20794 23108 70626 29864 38410 23010 31569 52665 29642 28688 55773 26120 34946 22115 41995 19625 25812 25470 18156 22243 29114 40833 37803 40629 29594 35004 33892 28334 21717 26948 23727 37134 31459 32142 41536 28618 28021 31728 39231 36083 43445 46317 22526 33159 27863 26715 32785 16227 33174 31435 45602 48417 24446 30854 29869 19895 18718 35274 26451 33089 24086 pelargonic acid 10216 13986 12895 12773 10965 8545 16309 9748 10003 8916 7918 7780 9474 1086 10470 15464 11509 10468 7835 11182 12157 10482 17492 9535 8573 11919 12853 10975 10705 10479 10262 10053 5137 10775 9700 10058 11567 13006 12417 10326 10162 10327 11988 11730 10961 11052 7758 13338 13456 7708 7607 8630 9248 7759 9622 10340 10064 10926 10706 9830 6355 8066 9830 13568 10097 7418 6912 8599 11220 15293 11973 6802 8175 8156 8414 10857 8084 16344 16156 11221 10401 14334 9663 15606 11135 10515 7729 14435 7992 11845 19714 9689 8482 6638 8583 palmitoleic acid 1199 2315 3971 8341 19053 2980 1691 1438 1886 2545 4990 5257 10345 1245 2643 3027 1544 593 1983 2397 2128 1320 2137 1800 14915 2200 640 1298 1318 3486 1373 3314 14355 1121 4557 2010 5185 5268 6509 2289 1106 1394 611 4721 2503 10940 53349 5482 6388 1042 427 1499 3515 4534 3657 4763 2689 2542 8211 2340 2290 19694 5984 9079 1957 2616 1841 2372 3716 1746 2205 1807 1502 4875 8343 1151 2163 6819 1011 5387 6203 4206 4406 1313 12009 7620 5883 1765 1091 8609 10935 2948 2683 7557 4521 palmitic acid 39922 37359 42726 71283 86012 46180 34690 25165 25068 17789 52901 72454 93033 24640 62095 32918 34765 22982 31535 30611 23050 21334 55532 24911 55962 52473 26331 29116 24814 36659 17933 38371 48011 27467 30154 26290 45780 45945 55158 30111 30251 26994 25431 33680 36557 55608 113035 30395 49732 29972 34488 25572 35618 45081 45129 34236 40422 39851 56762 41280 34348 71352 40708 70295 45779 40040 42815 49456 44106 35088 24124 34014 40151 42789 57086 33417 37583 69771 39155 50066 50350 41185 46528 54177 52033 55112 56773 41137 27851 47668 50410 57618 34980 53064 56875 oxoproline 129989 79174 58281 87207 96482 103286 91150 121564 132171 108909 65186 58667 60435 28024 72564 87156 93653 62465 68810 127624 107790 93583 136652 117779 88545 113694 67811 146270 150696 108829 116891 115832 75767 92794 94810 103025 158131 71817 87052 86024 102816 114612 123926 92881 131593 95894 153827 71330 123820 94095 88410 128328 72051 71777 89475 76952 168450 89360 80261 106785 99048 96425 59664 64562 99042 114056 80790 123144 92092 69484 94264 83935 106685 106977 152467 108805 88038 115515 66815 100506 88074 71297 120589 94620 180355 111217 99249 95053 74921 71816 68370 115050 90048 85032 93086 oxalic acid 8625 13862 12062 20270 11698 21450 21950 15388 6331 21398 11410 16842 15112 5350 26357 53972 5951 18587 14952 5952 16920 9486 9551 17888 49118 28726 23211 8277 18476 8485 6123 7785 12116 19540 24109 21699 12116 12857 11662 13596 14834 12048 13072 15269 8746 34134 15531 12168 28116 13528 8236 11798 13327 10000 11380 5421 5412 24663 15735 16023 16124 10967 24325 14644 5537 24005 5209 31716 13811 20013 10006 32395 12755 13292 6523 27472 13366 27686 18804 12140 14777 9077 17256 7592 10269 9481 10657 43914 16594 18273 17853 102284 9125 4822 11944 ornithine 79787 30860 49770 59006 61308 67863 49702 42265 59966 57920 51311 33944 38596 121743 44240 50843 60476 30922 48863 32959 48111 47145 68468 48366 56869 76738 47486 56397 96640 44185 68767 68847 54728 27734 30030 44383 97308 53010 82724 52830 51551 47844 47698 47244 49326 46854 72383 36547 39583 43220 58030 58500 35549 50920 28323 51418 118160 58280 45224 63261 67452 77088 56513 44017 55648 55642 47779 44721 42563 50467 46040 61860 64698 51521 75751 83074 39163 123463 55220 48267 86932 58130 62278 81469 43254 37052 52205 49494 60869 48888 37180 59338 49947 42880 79718 oleic acid 3364 11263 8226 13646 28256 14932 11018 1762 2106 2223 16082 11673 23670 558 8489 5032 6282 2832 2845 6668 2221 3279 5281 2514 29855 9865 2387 7452 3925 7303 2516 6072 16764 4161 9111 2321 23071 10582 11075 4749 3692 4688 3375 7350 6726 16164 56706 6171 16440 3841 3405 6424 10375 12398 8496 8142 11726 9581 12915 5310 4866 24589 8484 17957 9620 9661 8111 9107 12508 2349 4058 5698 5098 9147 16331 3610 7377 14083 3754 9765 12192 12767 9497 4983 14168 13380 10663 6423 3377 12591 16730 13683 9213 19741 8513 octadecanol 360 194 324 325 269 231 386 203 243 258 218 226 296 258 361 217 228 201 256 320 286 232 319 441 257 286 206 269 337 281 194 209 156 196 717 178 245 235 325 157 271 279 276 211 351 182 171 239 293 194 213 207 420 198 203 260 175 259 306 241 246 227 271 394 359 343 209 302 308 313 165 235 235 257 310 283 251 420 341 366 251 202 256 426 236 258 384 331 240 152 232 439 259 183 218 N-methylalanine 15297 25485 16161 22308 15126 32408 17939 8561 11326 8649 36618 9829 10705 3043 16244 27917 13433 9015 19721 15588 14901 12605 17864 17835 30454 14245 16318 19544 22016 20925 8162 17578 13830 8266 10103 18150 22564 30066 12617 22030 19834 13721 11539 12264 16488 25022 13995 5845 11093 9608 11557 11221 15450 13529 13414 18508 16731 12241 11691 16947 17043 7335 12862 13990 19921 20864 16861 14034 20914 11340 11365 23463 19410 16689 20039 20737 18294 27923 10635 13736 13010 15113 19246 18943 30176 22418 18704 21425 8593 21483 20196 30963 24290 18058 14074 N-acetylmannosamine minor2 737 334 331 349 263 361 91 311 57 313 867 391 100 155 346 81 130 125 50 247 281 52 340 243 379 143 85 54 261 59 55 53 242 51 136 299 283 282 86 284 108 62 223 241 279 39 231 254 291 216 335 179 210 80 345 59 431 228 358 461 257 68 344 99 319 90 287 111 94 298 263 56 57 288 56 251 286 329 80 291 62 72 309 83 135 93 64 126 92 405 293 1055 79 45 334 N-acetylglycine NIST 153 737 224 118 413 291 175 133 156 125 139 348 237 365 187 129 146 121 189 80 354 176 132 361 256 193 92 191 349 204 300 352 187 267 178 171 269 441 124 185 304 133 243 312 296 230 206 193 278 157 125 168 92 271 96 123 85 244 174 143 148 371 204 498 243 136 287 314 444 157 145 242 281 230 372 145 213 280 179 318 349 394 207 149 223 259 326 258 104 245 225 796 321 169 145 myristic acid 3866 1629 2167 3379 5838 1581 1315 1033 896 808 2786 2880 6976 631 2654 1622 1349 1121 1508 2274 1303 1077 2181 1069 4701 4768 1306 1319 992 1626 760 2093 3962 1074 1663 1054 2630 1597 2781 1574 1575 1138 1204 2228 2007 3016 7699 1132 3079 1114 1403 1042 1868 3706 1064 2057 3556 1846 2635 2681 2069 4951 2527 3897 1673 2695 1460 1913 1610 1655 1501 1610 1672 2625 3205 1893 1460 3456 2043 2574 2342 1739 2268 2229 3575 2449 2498 1850 1017 2946 3348 2069 1410 3795 4386 monoolein 2186 934 1166 1640 1812 438 1227 776 1010 1025 629 1077 1623 420 1438 2439 656 993 1205 1768 851 812 1654 965 1474 1461 1131 1598 1274 2658 983 1689 814 936 1033 1092 4069 2557 1140 606 398 1018 865 978 1454 1338 1409 1354 521 785 1382 736 972 1027 2969 1017 3075 1247 1856 1484 1740 1503 375 1669 1553 872 1282 3299 1544 1055 930 1170 1470 2629 1891 1704 1545 1642 1573 1495 2043 4797 1534 2640 1680 1928 1189 1453 1547 690 1442 2064 1298 1654 2027 methylhexadecanoic acid 2860 2712 2640 4897 4827 3260 2543 1961 1858 1274 3529 3572 3555 1729 4428 2167 2490 1787 2617 2417 1888 1488 3438 1804 3839 4047 2040 2254 1880 2433 1332 2123 2854 1582 1897 1869 3512 2930 3665 1668 1974 2663 2114 2332 2917 2967 3402 1364 2900 1874 2717 2389 2302 3315 2169 2225 2923 2277 3214 2492 2305 4246 2620 5648 2386 3273 2905 3693 3029 3102 1947 2694 3502 3149 4199 2840 2430 4576 3433 3938 3034 2994 3239 3759 3803 4152 3089 2253 1999 2742 3017 4355 2870 3529 3979 methionine 6959 4474 4910 6364 5775 5791 5590 4084 5486 5297 6755 3830 3410 153 4782 5163 5515 3823 6775 5510 4925 3944 5691 6967 4912 11328 6495 4096 5401 4052 4552 7726 5271 4970 3819 4038 11853 7863 5997 5060 6332 6071 5651 4658 7226 6092 7046 4419 5355 3917 6082 5626 3373 5164 3673 6591 6014 5449 4777 6857 10104 5004 4561 4108 5786 8308 5741 6675 6650 5458 4520 7504 6358 4315 7040 11161 3569 9842 4857 4916 6320 3650 7253 6991 7009 7175 4418 6380 5563 5293 4621 5794 4545 4440 3438 methanolphosphate 1088 995 539 498 1552 907 512 412 920 1157 367 1051 981 241 526 456 889 371 369 893 778 621 505 556 655 990 777 890 910 1197 1250 928 220 554 1343 952 947 954 1822 683 1177 1240 1046 923 1170 912 390 983 533 441 981 963 1074 1065 548 451 1090 712 666 677 898 1560 553 732 1297 511 776 1073 925 1068 822 401 716 1317 1489 1633 1297 789 1444 979 582 921 1161 602 576 1351 880 1161 1138 769 882 997 1705 385 1451 mannose 17199 18017 12117 12304 14472 14448 20852 20329 27558 22073 39113 31603 60176 1540 27155 15291 16469 11021 11877 13661 15186 14781 20301 11654 16973 21943 18452 21250 8352 20803 13542 20203 12571 15256 16276 14037 15642 11596 11306 16115 11309 24766 17260 12961 14819 8267 18137 15845 14751 15057 16798 18121 9149 8745 14818 18681 12284 13846 6725 11000 7636 14006 9627 14979 14035 26392 14952 30936 22828 9870 20324 13335 16273 14721 11499 13534 19345 16464 10910 12052 8244 9661 17570 11102 39643 39528 19270 13145 17418 16748 14429 17821 14658 16060 13961 maltose 476 184 237 199 243 237 224 441 361 228 587 348 762 1343 330 243 167 198 216 192 113 287 229 176 200 254 321 510 681 202 309 1311 207 190 117 297 268 231 644 234 215 207 328 253 127 387 427 201 263 214 528 333 378 280 331 206 4881 290 715 321 351 311 250 233 177 167 635 266 815 203 430 232 300 208 553 309 341 383 516 269 189 169 313 218 252 397 193 345 317 256 168 493 196 333 463 malic acid 580 260 402 367 666 573 342 415 259 281 921 491 480 901 384 443 309 190 350 425 253 387 351 409 497 536 186 316 807 334 340 205 283 237 277 312 348 233 580 475 325 191 288 347 206 528 800 468 309 181 230 350 188 315 275 300 520 300 424 591 500 519 366 528 467 332 1028 793 830 477 318 256 238 268 674 268 346 341 511 342 542 286 526 468 469 539 342 462 312 499 329 326 260 444 449 maleimide 2832 2756 1835 2382 2191 4312 4077 975 4075 3343 2706 2805 2807 1080 1613 2783 3218 2323 4807 1496 2529 3025 1745 3530 2826 3171 2899 3391 3419 3479 3966 2058 3298 4246 2798 3978 1900 2838 4115 2414 6962 2228 3822 3091 3083 2623 3128 6256 1970 2656 2882 3420 17802 2309 3660 2879 2854 1993 3760 4345 6260 4317 3064 3297 2695 3171 2827 4799 2854 1580 2981 2791 4614 1595 3089 2654 1852 1817 2148 3216 3439 2300 3080 4879 6009 3579 2455 2840 3326 2579 2368 1807 4949 3885 3270 lysine 58851 52946 60473 77091 86527 64553 80500 42910 57025 67544 65715 37979 44457 11165 57484 62792 57225 32413 62141 58343 45752 61862 113232 51499 59559 95481 48586 52026 46493 59635 53364 83151 65931 44511 38875 43555 148944 75809 78264 49282 46311 100358 70400 66982 78917 60344 48957 35307 67398 49145 83118 72920 46630 57628 40917 65671 71229 61932 39522 80469 85664 61958 35594 53859 64437 75305 65770 67563 70766 60576 65430 88879 167781 29963 78540 72977 57126 97070 50638 68036 95323 48490 84087 99463 91938 96765 64351 63201 62768 38600 42830 91772 59651 68505 62915 linoleic acid 1878 4723 3811 4748 7429 4342 3267 1274 2300 1335 5691 4832 6563 158 6179 1844 3593 2188 1995 3619 1632 1649 2586 2327 7089 3930 1573 3732 1995 3343 1019 3820 4399 2262 3060 1576 8457 5681 6248 1873 1751 2088 2677 2919 3346 5844 9692 2839 4655 3148 2831 2761 3705 4087 5463 3295 5381 5263 6097 3732 2618 6721 5196 6367 4902 3869 3575 4842 4370 2418 1799 2368 2902 4658 5368 2443 4130 6796 3436 3862 4841 6262 4817 3459 4385 3205 4000 5452 2517 3378 3499 3821 3800 6102 3753 levoglucosan 2125 543 476 367 266 178 402 486 459 648 1150 2282 515 238 481 647 726 1250 196 285 666 708 881 1014 458 738 428 387 154 205 220 3877 472 218 4047 273 318 228 588 138 230 185 294 545 277 265 1259 345 253 287 493 300 196 284 945 357 280 385 946 241 1817 320 222 470 391 1008 388 173 337 1647 401 200 428 346 2364 836 377 287 1112 2175 1609 256 264 199 412 744 1318 167 253 200 207 576 266 414 321 leucine 182766 117085 79420 125768 115298 132727 129982 87508 122264 125389 84478 71912 98453 26350 111320 115584 145789 67632 109930 160402 128249 107151 182722 139510 110611 231247 188368 144888 156632 114419 123573 264122 91046 92292 74208 99152 459353 213978 145145 123967 139250 246135 104350 88547 176194 121069 111693 78790 198922 80505 109513 109034 77995 108124 88824 140002 146895 177844 88547 101471 126588 126612 90132 83988 97423 170783 116508 127628 188152 129117 150936 167351 224956 118773 190214 263489 114771 153376 102298 98843 142775 85407 162234 148625 191018 222524 97778 123164 124815 82101 82215 147422 126238 122971 88546 lauric acid 7275 2616 3366 4960 6974 3109 3072 4565 3004 2125 7132 3609 18905 1532 4000 3194 2655 1422 2870 3675 2287 2390 4241 2070 5868 6545 2722 2034 2192 3049 1341 2806 4118 3396 2981 1777 3551 2304 4247 2226 2729 2334 2551 4022 3694 4886 9108 2099 4688 2538 2244 1815 3160 4401 2140 3014 9072 2910 2998 3082 3305 5776 3132 5723 2685 3252 2699 3114 3553 2882 2940 4122 2262 3241 4441 4314 2977 7222 3463 5610 4245 2754 4790 4011 4437 4477 2601 4586 1980 3981 4365 3966 2401 3959 7553 lactobionic acid 1237 175 1036 1058 1038 728 328 231 633 205 439 404 742 340 757 107 519 909 239 180 218 160 421 212 148 706 231 291 199 249 231 662 329 216 96 199 324 299 1693 180 135 215 123 217 135 488 336 242 162 168 318 263 206 521 308 180 2104 171 719 424 511 574 1296 553 504 669 338 624 487 352 314 484 347 475 578 435 475 886 640 495 659 1589 274 766 206 321 205 773 485 861 894 851 329 185 363 lactic acid 930267 137035 891326 343816 1017459 502728 425457 400635 253182 391038 980664 508022 470737 81979 503049 426201 200386 131589 227151 219192 224956 493759 239902 528597 279054 555384 213834 565110 1091822 437527 320340 212677 361983 130063 256172 254834 282185 176561 518044 213915 358650 163707 970654 275726 181098 633406 811771 276578 243597 261493 199060 361259 129126 234755 423606 516290 847277 262651 556081 401560 318729 463043 750072 736246 618767 312929 946338 736724 879086 880043 535979 409570 203085 233362 652889 286009 297126 526350 882845 318599 914287 314028 186179 672255 948211 1082939 231643 529461 511672 488085 298815 244971 191577 369335 718404 lactamide 505 373 542 434 613 558 566 465 400 369 935 559 332 165 423 498 387 94 388 451 285 468 317 463 395 417 240 516 973 461 432 283 313 342 315 331 460 369 373 290 454 228 822 454 476 477 573 334 312 573 323 374 354 376 449 498 550 306 369 309 284 442 435 368 433 595 673 420 689 668 457 461 350 309 425 268 439 373 609 304 546 206 170 455 675 956 353 382 330 421 354 250 372 246 597 kynurenine 225 224 276 317 337 269 268 209 354 287 349 183 179 112 234 331 167 194 176 176 308 286 406 330 133 239 237 268 277 310 199 248 270 296 144 215 208 374 284 145 288 134 267 258 309 184 313 215 340 168 478 326 290 425 299 284 184 182 148 160 256 242 210 127 128 653 292 368 252 153 170 220 363 219 398 175 429 220 174 294 302 281 333 138 562 240 197 362 271 287 143 461 231 253 40 isothreonic acid 1843 842 1068 1397 1355 1109 1594 1716 1629 1489 1250 1012 1066 417 1100 940 1213 900 799 1637 1013 1491 2094 1179 1050 2075 842 1103 961 1469 2014 2009 940 1501 1304 1037 2080 975 1434 920 931 2149 1807 1226 1566 1401 2116 877 1843 768 1205 969 751 755 1284 1189 1384 1231 941 1165 1071 1454 1397 1183 1294 1225 1031 1283 1114 997 1314 839 1305 1222 2542 1310 1787 1035 1286 2643 821 1026 1666 1154 2272 2183 1152 874 1172 920 887 2891 1265 1255 1635 isoleucine 78671 43735 32439 47792 47393 54581 57593 39457 59378 53163 35951 31816 39686 6210 54128 46406 63289 29689 52601 60838 57120 44778 65496 66516 39134 101689 93422 59655 68296 41520 56866 80279 37960 44914 31449 43757 153530 124861 70589 60231 56375 70476 44063 38487 55679 49074 50376 33403 58576 36210 50652 46558 35015 46887 33578 61763 61765 64401 44222 47809 72412 62177 50118 35419 40563 82678 58363 60392 88691 62251 64847 76870 117905 52138 63130 123730 46944 81701 47392 39623 61936 41306 70636 70216 82767 97821 48320 58716 61430 40483 41262 57833 47177 46596 43805 isocitric acid 683 509 414 418 587 315 548 658 417 306 688 672 534 690 648 479 360 353 476 446 470 522 512 542 499 721 454 575 379 472 509 304 344 715 233 402 580 663 451 494 363 261 507 563 482 445 546 300 356 500 422 403 248 397 347 523 453 581 560 539 446 314 581 913 561 552 612 558 634 415 419 573 735 365 673 313 895 508 445 431 549 647 459 355 550 780 432 389 405 532 508 483 491 429 585 inulobiose 598 186 266 348 441 283 374 766 651 574 371 595 394 350 517 136 225 216 443 573 384 328 442 345 285 822 305 279 431 3352 641 173 303 593 244 264 608 523 749 301 405 210 497 428 328 229 644 332 1577 452 665 568 331 721 270 309 620 263 616 608 390 291 298 341 328 1612 846 769 898 368 386 250 377 183 2875 868 1887 270 540 516 190 430 485 288 310 271 296 483 210 528 263 828 202 358 483 inositol myo- delta 28545 9954 18052 28286 27805 21333 21313 19615 20228 19571 13688 10307 14993 10319 11505 10353 12813 7998 13598 15067 16769 14619 23829 13159 11099 14492 11478 15846 15027 10111 13233 13512 10100 11170 9158 16757 17047 14378 12922 11963 13712 19074 10809 13195 8724 11359 27265 9689 15772 8029 12162 10572 7616 13502 10207 8479 15797 12637 18085 15201 17464 18346 14951 11564 14852 13711 8729 12279 13983 10249 9797 11121 18033 9622 48024 11563 12120 14327 13293 13443 13104 12729 14757 11743 24741 24797 9953 14317 12690 14896 12895 48549 11451 11840 20810 inosine 326 155 193 354 471 307 1871 144 570 552 275 246 264 146 199 5935 569 262 128 119 403 92 161 179 161 223 454 139 2402 349 204 125 109 329 117 119 153 309 408 129 109 119 147 134 105 265 739 104 91 152 145 136 105 201 5306 257 4645 106 2315 73 255 190 370 614 299 241 175 644 203 203 122 308 734 174 8612 174 417 164 187 254 3518 392 767 647 1078 172 518 526 1960 210 561 300 212 216 158 indole-3-lactate 1434 570 1186 2048 1692 733 659 1109 940 820 521 728 836 218 977 1505 1130 734 784 847 898 859 1113 1080 355 589 966 1003 654 905 1395 1238 867 997 470 675 660 577 1246 1608 1321 723 1069 1021 871 982 2224 1231 1413 543 817 815 488 1093 1080 560 1186 658 839 811 770 855 736 730 1264 1418 721 849 916 711 783 691 772 1253 1871 949 1249 745 1007 1177 640 844 1413 914 1302 1172 781 1032 1085 676 1036 3509 566 782 1431 indole-3-acetate 3549 1051 2037 2438 2344 1469 969 1857 1733 1314 1831 1285 730 1138 1121 1209 926 2264 1260 2420 1328 1445 1150 1238 994 658 1938 953 791 2468 742 1485 918 2444 769 3161 1866 1183 1303 1362 969 1545 3587 2250 3450 1452 3497 1060 1097 1357 963 1855 1433 1685 1774 3657 1002 1618 1185 1244 983 1509 2267 1608 1602 7817 1330 1144 2053 569 1417 759 1246 1494 14003 1444 1922 1260 2719 865 973 1547 2280 2233 2093 863 1448 2023 1817 1006 1250 2073 1752 1220 2569 hydroxylamine 1925 2432 633 1821 1773 1569 2120 2256 2000 1092 1940 2037 1726 4988 2127 1332 3018 1477 1771 1551 2045 1552 2636 1128 1589 1058 2372 371 1409 1050 2171 1585 1138 1647 1647 1649 2324 1392 2013 1535 1817 2287 1827 2385 2483 2120 475 878 1844 1830 2068 2549 1426 1357 678 1589 1975 2908 1492 1716 2660 1390 1550 2251 1234 2381 1903 1052 1933 1758 1798 453 2322 2104 2412 3563 2965 2708 1682 2388 1938 1514 2277 2978 1214 1637 2530 2152 1882 1599 1885 3235 714 1338 2250 histidine 20699 11175 13453 16067 19197 11769 11685 10301 9176 11558 15652 10984 12353 5047 11266 13310 11807 8163 15983 14912 14937 11910 25734 16434 12657 22665 10500 11599 7952 11208 11810 21769 15391 11819 2753 8135 37546 12061 15977 12200 10616 29757 10943 12226 17763 14615 16054 9350 25806 8867 18586 12136 8163 15638 7792 10666 13008 18445 14410 15954 18501 14394 10690 8019 10098 16609 10987 12039 17145 15854 9030 20692 30501 8409 17527 15422 9767 24831 15021 5763 23146 11843 16896 19708 14460 17370 15081 14563 12442 13473 12487 17909 11954 14179 13654 heptadecanoic acid NIST 1046 500 813 706 1072 1031 886 471 714 499 1124 725 465 457 598 534 732 566 887 831 667 660 759 783 4339 929 634 704 629 1107 462 698 787 626 1862 539 959 912 693 562 755 1305 785 693 885 833 884 548 606 967 556 645 686 759 890 699 649 700 565 639 782 1125 546 1298 635 892 658 835 724 623 477 757 824 1036 876 1114 1303 1035 716 587 798 823 913 919 713 908 723 770 467 743 845 1058 616 576 1165 glycolic acid 1575 2078 2235 1647 1721 1074 1054 2102 1583 2268 1604 1353 1505 918 1934 1785 1586 2175 939 1798 1677 1690 2915 1698 1267 2282 2620 1880 1630 1911 1713 1684 1189 2559 1846 1960 1607 1750 1795 1612 2040 2081 1778 2366 1717 1478 2131 2084 1280 1923 1506 1497 1602 831 1644 1915 2439 1444 2223 2107 1063 1648 1154 2604 1168 976 1454 1353 1253 1234 2329 1144 2064 1742 1141 1148 1494 1580 1335 1775 1939 1040 1756 1401 2543 1708 1184 1492 989 1705 1347 1925 1111 932 1238 glycine 193920 277245 164152 195064 204789 195557 208807 122887 134240 153427 182495 137730 128725 126244 174479 181746 172957 162641 141649 200676 169402 152274 291407 193009 198784 334695 130782 163941 215866 196520 320816 356256 161184 187233 202285 244385 454232 174120 175558 153456 184533 303908 328135 327927 429175 197667 164936 125080 269731 179461 227073 222529 112641 151887 131333 183143 295201 281123 234128 260680 283156 210669 190370 208586 160615 206237 248691 280300 286939 204730 165731 192484 243947 224092 373605 201227 118831 269590 165330 187899 249024 179446 238359 220589 267312 248917 219152 213879 166805 204523 195015 455259 204650 136710 154255 glycerol-alpha-phosphate 3302 8916 5774 7764 7322 7859 7438 8956 9303 9557 2587 9206 11412 2102 7520 9562 6378 5230 5988 11091 6321 8920 21495 10285 7328 6882 6321 11302 8574 14302 7609 18821 5866 10627 8016 11080 12206 11469 8159 8166 7650 15747 17188 16504 26858 6485 16444 14355 5235 8395 10433 10341 4868 4998 16753 8838 12961 13608 8446 11902 9646 8693 8005 7906 7548 3897 7675 10877 2558 4871 7658 4242 12620 8594 9388 7415 5384 7290 6099 9122 8530 8199 9861 7396 14981 7302 11505 7761 6027 7253 5631 3027 8612 9380 13371 glycerol-3-galactoside 1074 329 396 646 3914 839 880 495 417 588 1035 529 1285 149 1337 419 1223 1340 701 315 613 899 983 390 355 2484 767 291 394 322 878 402 532 340 483 654 418 431 297 582 253 309 534 710 630 566 202 261 467 521 1230 389 365 753 480 403 600 195 1533 597 885 759 2054 2045 689 481 326 3380 1238 1288 477 1673 1106 544 784 457 1216 1387 1736 1054 685 9780 1353 1860 336 505 422 3422 398 1682 2742 741 871 536 359 glycerol 21250 18461 31741 42222 70710 19583 19211 7700 10447 10303 78798 23130 26485 221350 25358 23046 15084 13967 8840 57278 9734 14347 45040 13513 95199 27848 19366 20816 21222 28018 36759 50352 45744 20935 22412 13616 113289 26752 46700 17042 16040 42402 15642 30916 45960 65923 100711 32503 47854 10169 11967 11107 21907 19954 25060 23397 32920 46415 29432 24056 26909 44132 29723 36537 18328 17630 21870 32263 33102 19483 21637 13020 21172 34258 39404 23333 15391 43079 20649 24160 23878 18231 31372 21430 114114 76501 21374 32534 14211 21019 25143 42167 22264 55992 32324 glyceric acid 5228 4320 6028 6547 5534 10526 6053 12231 5163 7525 6799 4867 4688 888 7785 3122 2740 7207 6719 9425 7622 6210 12824 7323 3015 2890 2565 2975 9567 2990 3449 9550 4686 6437 7345 8036 9700 6668 4782 4640 6956 16417 9742 9287 10244 7562 16006 5755 5906 2779 7581 6673 4368 4168 5634 6714 6029 6094 9605 8243 5981 8991 6219 3711 5143 2595 4030 5631 4324 5141 4712 5745 11475 5432 6577 5809 3553 4544 5713 6767 10984 5302 11959 7667 8576 7215 4604 3813 4118 5230 4654 13404 6753 5594 6927 glutamic acid 22113 11193 16316 17193 21619 28798 20304 16031 18802 16431 28924 17768 20038 9411 16494 23229 8767 11062 14494 43035 18092 17571 46071 16368 21305 19744 18004 24742 44250 15912 25881 49872 14912 12014 16832 14048 94361 15881 23452 14150 18495 54668 13147 13848 44244 16094 27316 18389 42605 9826 15444 19772 9090 16438 27830 55474 34088 58582 14918 16931 16822 16366 12947 13911 29279 21862 32359 26986 38318 19372 22203 13872 21778 11559 25213 17819 11403 14508 18960 17704 27683 11026 15490 23040 33265 49420 13806 15999 24328 11264 11759 19241 15444 17148 19469 glutamine 90349 141450 126169 140124 139851 85699 71024 83092 91906 142810 165759 105265 104077 8450 127532 111050 154282 103078 140606 42648 140476 92243 111856 156690 120883 163834 130883 43619 36481 52805 82249 117487 179201 114051 52188 51101 86546 92706 104720 131791 114143 92663 111539 124829 63877 74305 40073 100803 104706 113074 168972 112624 132885 135342 35650 60256 143041 65655 97753 198111 178046 148313 118689 166279 87548 132645 97479 63446 66157 159101 57843 179990 154215 88872 72983 97195 99424 276741 153749 100136 142576 110948 185007 154085 72389 93620 146695 79825 130798 154150 138585 110486 113604 106927 123165 glucuronic acid 1850 488 864 1260 1090 734 1138 1431 1786 1402 953 808 1079 427 1335 1456 1068 572 769 999 887 769 1336 831 3166 1629 566 717 634 938 1189 1141 902 1281 1592 760 1081 1046 1021 849 917 4828 1731 1283 1368 733 3135 1071 1186 3733 1196 839 977 969 1342 1197 953 690 737 1011 743 1027 686 833 833 1172 1042 971 935 816 657 625 1005 907 4961 1211 1522 1012 1265 732 1189 786 1729 644 2410 3194 636 837 912 646 583 2217 651 1250 1370 glucose 1159760 309199 266107 328790 410342 337138 465805 426758 428350 377076 1484648 581495 586319 13837 458641 415169 363078 193957 355170 416852 445926 301523 448060 340856 364283 969874 697861 432860 142109 389145 384027 550988 414523 355342 288335 356628 492410 338411 302398 464171 270399 446367 373915 298155 360261 275288 389072 194576 270910 272216 415415 296985 216983 323977 283991 470360 224311 310113 227396 348883 282636 394789 259756 385527 485183 452970 287320 587552 1252067 402430 353683 634395 733998 333057 227002 366831 292574 422149 396225 378008 217607 224083 501391 303844 662060 1208227 450668 598306 359571 343366 313526 617103 377723 442432 351391 gluconic acid 763 633 382 342 451 400 824 650 578 745 1125 422 529 200 441 507 402 302 325 485 532 310 522 340 315 637 550 589 624 448 814 634 377 560 307 444 365 365 444 217 254 425 460 630 311 408 336 145 869 344 440 555 252 293 552 312 459 604 520 1077 251 270 236 626 249 647 413 826 758 468 348 411 535 294 1000 304 543 399 592 506 811 396 688 380 788 690 363 643 461 348 326 1376 384 366 509 gamma-tocopherol 540 345 417 676 509 427 394 266 1032 473 898 349 934 136 1269 336 1120 316 215 302 264 443 550 418 689 642 1595 2424 2375 1543 1135 618 451 295 235 300 796 429 2156 172 301 306 766 254 373 1501 246 330 296 908 1041 865 778 426 519 443 1580 590 297 363 365 510 280 718 423 885 2105 1646 2624 757 409 499 775 1307 1884 889 498 807 2111 1288 684 1110 1030 1408 276 1789 2017 2183 1826 355 336 1274 732 495 582 galactonic acid 1011 226 501 564 543 536 455 412 251 413 1460 618 794 244 497 306 555 336 573 301 222 418 662 465 495 777 310 321 379 527 463 928 510 366 447 245 417 218 522 312 179 523 528 328 256 535 225 161 375 362 567 328 342 357 290 444 640 235 647 488 319 355 334 367 394 372 530 284 489 354 500 575 659 483 1223 440 583 581 748 635 392 566 368 518 466 980 59 394 610 510 400 1625 577 558 584 fumaric acid 730 380 697 676 617 384 455 980 788 1357 1029 649 781 545 512 377 492 487 408 364 293 632 559 689 641 844 586 515 638 742 462 375 400 524 426 965 468 472 795 734 516 392 767 747 592 440 835 703 779 400 436 622 353 588 649 596 574 429 389 881 429 808 431 847 630 538 1214 672 541 635 820 527 449 509 973 266 565 389 509 490 368 435 917 602 1006 791 486 649 496 670 699 479 607 725 630 fucose + rhamnose 2209 1545 1834 2008 2176 1473 1145 1540 1377 995 1594 1737 2798 26362 1207 1190 2473 1205 1139 2074 2167 2352 3782 1169 1791 3172 1760 2040 1510 1768 1612 1419 1234 1649 958 1538 2199 2009 1664 1018 1330 1972 3252 3828 2887 1479 2118 1567 2483 1161 1058 1165 1408 3041 1681 513 2580 1527 976 2070 1751 1952 1405 2263 3886 2808 1170 1527 1451 1012 1566 919 1913 1651 2213 1732 2335 2589 1070 916 1231 1100 2558 827 1713 2397 1225 1864 2308 1864 2299 4874 1517 1840 1575 fructose 130760 93817 66447 79327 86290 53605 119321 157984 155927 147448 304205 290006 281302 579 122776 87275 90647 52981 69043 79535 107908 97707 113685 77052 96800 146535 187587 113667 29092 125615 79087 107653 78969 91248 98313 93848 50499 71747 44835 131672 49898 82977 127502 83788 80850 44860 101670 70121 48878 77317 102228 99814 59227 44638 89036 131668 63645 52505 37677 65766 36930 70757 59772 99894 80808 89419 65645 184317 113472 93660 94561 97325 171822 91802 51683 75915 73294 86237 76955 58826 34103 43273 122241 49829 251281 359291 157045 139184 83368 75382 56871 75320 62116 75686 99704 ethanolamine 3943 1200 1687 2010 3680 2881 2688 1200 2165 1487 6291 3272 3053 85959 2269 1427 2180 1132 2100 1759 1272 1445 2602 1417 2200 4137 1978 1839 1243 1709 1964 2225 2246 1383 1324 1327 3208 1789 4044 1238 1677 2357 1615 1136 2137 2399 1990 1293 2209 1132 2530 1846 1170 2004 1271 1204 1785 1698 2599 2228 1569 2272 1272 2939 2385 2074 1960 3088 4781 1974 1498 2564 3367 3221 2550 3378 2948 2840 1974 1470 2385 2441 2748 2750 2837 5425 2380 2414 2719 2181 2300 9660 1905 2221 2511 erythritol 1796 630 975 1828 1538 846 1425 1364 1501 1130 1182 900 895 342 1056 566 974 749 767 1059 807 1269 1544 682 736 2302 726 946 687 897 1944 1069 908 933 682 662 1246 612 1162 1479 1125 928 864 1021 651 857 1410 1442 1450 507 761 696 751 918 894 755 1125 832 818 1066 1333 943 830 1109 1172 1062 1113 1195 1427 959 687 737 865 590 1861 707 2758 873 918 153288 861 790 1194 1036 1639 1878 22915 957 962 1237 1274 3076 646 812 1334 dihydroabietic acid 677 638 431 844 856 860 879 628 440 390 628 481 1466 632 873 476 463 547 372 603 422 529 716 368 575 499 369 526 492 847 472 708 765 412 349 677 383 562 675 427 424 706 523 477 589 540 491 446 370 619 627 440 361 950 630 484 611 359 737 737 1167 924 443 1255 1343 821 428 748 494 743 407 686 573 696 538 455 465 946 1090 971 558 475 735 582 439 615 519 585 495 531 491 983 924 948 628 cystine 14419 10894 8457 11074 7241 13251 7509 5363 4601 16458 13577 8270 7305 179 9826 14686 10650 9046 7401 3064 10438 7199 9001 11492 15189 10170 12120 9990 7636 10110 8401 3576 19812 12887 9350 7662 6754 8013 5799 8245 7493 2928 9470 9742 3480 6082 5002 7973 3149 9487 7077 10667 9152 11062 8867 5431 8689 5011 9537 12095 10035 9111 6563 13801 9007 8761 6768 7461 11787 8363 5811 10275 6925 4185 5459 5408 15643 21301 3694 10746 11624 5403 10515 9352 11984 5222 5385 8715 6153 13801 10002 20723 10749 12587 3351 cysteine-glycine 520 726 434 581 514 578 324 345 388 487 571 472 513 398 490 565 709 319 613 323 589 433 399 676 594 453 533 781 434 471 525 221 637 514 508 510 428 373 447 567 728 210 513 448 303 544 625 348 355 556 293 533 448 567 500 283 423 404 486 401 511 546 497 687 502 359 380 416 453 477 526 464 431 251 322 360 475 593 422 481 685 304 395 835 507 433 503 652 506 519 439 467 645 858 331 cysteine 6978 6604 5003 5782 6274 6210 2590 2723 3428 7852 7430 4419 3813 734 5844 8328 6511 4769 6022 2112 6299 4517 2927 7496 6681 4692 7473 6453 4926 5516 4745 2098 7038 6500 4935 5427 2004 5842 3450 5844 7183 1719 6697 5957 2541 4953 3372 4553 1567 3075 3524 6030 6832 7268 3811 3128 5292 3231 4877 6098 6549 5002 3934 6453 4968 4637 4938 6224 6295 5614 3636 4482 2678 2145 4260 4455 5327 4721 3355 4369 4947 2175 4098 6366 6412 5420 2496 5305 3220 5588 4036 5956 4091 5324 3301 creatinine 16452 12559 12505 17252 15472 14617 11281 9937 13314 12047 9394 10294 7164 3547 11558 11806 13125 5827 9778 11336 11620 9932 10265 8996 12882 9671 10039 13400 11295 16864 13745 18279 8643 8852 8621 11993 14966 15495 9952 6832 7134 19186 12475 14776 12860 13734 9741 4220 13958 8207 11809 10237 8607 11362 9455 9447 14790 12031 14306 13733 15450 6610 8933 11107 12581 13768 9865 16691 19343 9916 11791 13021 25174 2370 36636 18243 13749 15538 12283 16182 11776 13564 12229 11040 15124 12855 10560 14909 12898 8739 8725 41165 16955 12300 9598 conduritol-beta-epoxide minor 44136 723 2760 2340 3160 239 21262 2886 20588 2722 56453 25724 26309 1532 21675 812 980 673 2026 2842 3654 1752 3105 17120 913 39928 1291 845 377 919 307 1446 19327 16976 691 3065 1074 16474 14902 556 13870 10266 952 804 1063 13863 18756 858 827 935 19359 838 728 16230 910 21365 904 864 3300 17074 1027 2653 3695 17932 21875 20641 13777 26935 46648 18399 915 28023 30562 13233 12935 3946 14487 637 18116 17807 12921 11914 23803 14981 1284 46339 20978 26141 17727 15516 15742 27714 18300 20283 874 conduritol beta expoxide minor 870 540 1443 2200 1944 1516 1034 1045 1726 146 370 145 606 247 251 287 243 635 1858 2031 1544 1405 1916 494 334 811 313 235 197 355 228 303 451 597 420 1522 888 1296 472 1118 1030 1689 371 627 299 1063 2170 2254 368 304 329 390 411 626 244 271 333 496 1701 1764 2245 1626 635 570 1095 200 222 449 687 205 351 361 951 504 758 1168 1358 1195 397 495 325 433 573 680 912 839 1285 1700 195 1135 1065 838 560 455 1007 citrulline 1607 1462 1961 2490 2180 1339 2289 2623 2332 2736 1638 1629 1717 1065 1634 1489 1762 1105 1865 1438 1625 1815 2856 1319 1536 1872 1766 1613 970 1183 2744 3837 1029 1516 709 1047 3698 1867 2201 1046 1156 2476 2420 1904 1945 1234 2425 922 1953 1482 1764 1381 840 1559 1500 2110 1637 1568 1547 2945 1974 1147 1843 2436 1352 2682 1259 1829 1729 1723 1258 2956 2767 3325 1716 1427 956 2015 1838 2480 3952 1309 2029 2845 1702 1231 1942 1611 1634 1746 2252 2722 1261 1243 1651 citric acid 23643 17572 12712 18807 19073 16115 17219 17570 16829 12639 24525 18054 17245 17075 16628 17723 16824 12049 18466 19356 12939 12891 14127 17507 26389 34122 17176 17447 13932 15491 12808 7200 16398 18430 10457 10532 26793 18186 19834 13505 9828 13657 24385 22220 24270 16023 22580 13905 19280 17627 22693 18524 10779 13306 15832 17061 17893 21768 17790 22019 19528 24707 19497 33362 16814 28268 18063 26212 23809 19503 13540 20177 22506 16803 30179 15532 20301 22917 22031 16757 15638 20861 24020 15596 29073 33985 15015 21432 14739 24935 20866 15940 16396 20225 26895 cholesterol 241536 296782 211173 184062 330717 512429 160632 181419 230648 183664 106394 386145 359733 23789 289522 149558 204562 105179 183763 66998 223817 205843 110928 265621 334389 299151 278594 318029 240228 475173 328502 181565 133834 318920 116268 231663 255785 244004 359854 163848 340394 148171 606364 370648 217360 431078 121468 207422 154669 241717 356843 431397 221830 198012 434300 108970 347390 178810 253727 387901 239172 407106 157199 343969 453252 122385 196746 357675 330444 157910 266437 190255 595463 305022 430254 275457 208236 322419 407543 448951 233061 308406 334123 331271 201258 1088718 353215 332570 345148 236384 250740 216230 389100 190597 384875 caprylic acid 2815 2243 1662 2388 2371 1419 1619 1765 1478 1879 1743 1929 1392 9796 1379 3023 2077 2562 1456 2619 2114 1940 2719 2001 1996 3041 2452 2022 2131 2172 2503 2574 1217 2898 1986 1774 2996 2323 2401 2047 1873 2328 3061 2719 3774 2227 2515 2499 2940 1897 1330 1652 1903 1471 1751 2204 2155 2275 2141 2176 1350 1935 1552 2269 1648 1650 1833 1613 1707 1598 2104 1412 1860 1774 2036 1909 1328 2829 1495 1489 1976 1760 2302 2417 2880 2298 1379 2477 1551 2089 2316 2371 1883 1666 1808 capric acid 5207 2311 2192 4414 4889 1085 2750 2614 2625 2253 1887 2699 3438 589 1845 2168 2720 1504 3235 2701 3169 1618 3184 1828 3377 6506 2876 1297 2127 2654 1525 2279 1496 1621 1510 1581 3852 2212 4325 1703 2543 1494 3341 4453 5261 3146 4675 2497 2588 1855 1225 2446 2372 3405 2219 1669 3534 2946 1981 4027 2410 2641 2402 5558 1984 2930 2124 2253 2810 2537 1736 2590 2290 2241 2360 3765 1754 4572 2961 2439 2816 1641 2979 3376 2388 1636 2541 2279 2318 2477 4431 1711 2447 2542 5590 beta-mannosylglycerate 10814 3940 3687 4830 1644 3994 5833 7176 7029 7601 538 2847 2199 727 4016 6324 5740 5333 8226 6347 6597 4897 6025 6726 3724 515 4200 5976 5142 4355 9408 5026 9792 3889 6565 3053 3135 2952 9123 7309 670 2607 6676 6511 5456 5204 5296 2705 7145 3941 3948 3643 3800 4862 3652 3867 6697 5459 8316 5044 5529 4467 4271 5366 10704 5813 4098 6994 8496 7108 5294 4391 7022 2337 5366 2177 3785 12422 7355 9124 6814 3515 17117 8938 8638 6605 6716 7794 8653 2800 2543 3456 8495 3842 1352 beta-alanine 1154 1053 1594 2065 1722 1791 1654 723 1409 926 1242 852 772 463 1470 1072 1235 782 1207 1110 1435 1372 1319 655 991 1319 1052 1416 1931 1653 837 1266 698 1004 745 821 899 1384 1343 1489 1361 689 751 1017 1662 1397 1060 712 1089 576 1304 1049 1294 931 735 1165 1779 975 679 731 8709 1018 898 1009 1503 1495 2259 1503 747 900 1087 1581 3018 1105 1849 1776 1374 1217 989 1185 1602 813 936 2024 1735 1307 961 1065 1399 666 919 1658 1114 1227 881 benzoic acid 5524 5023 5608 3866 3908 3424 6512 3773 3969 4546 3057 2565 2596 537 5121 4780 3362 4258 3322 5740 4576 3954 6526 3837 3481 5147 5232 4335 4236 5188 4740 5087 2609 3643 3181 4260 5188 4803 3950 4139 4138 6900 5093 5446 4586 4029 3712 3620 6002 3091 2760 3598 3977 3858 4565 4314 5002 3952 5304 4506 3408 3096 3585 5420 4498 4367 2982 3160 3820 6580 4421 2737 3179 3177 6365 3305 5264 4371 6150 4091 3143 4781 4051 5861 6423 3537 2803 6660 2814 4688 6168 6848 5373 2879 2955 aspartic acid 11103 7544 6832 7884 9483 12742 10856 7540 7210 9510 11455 10212 12609 6389 6057 8980 3514 5367 7308 6155 8190 8230 13705 9445 8895 9875 8372 11399 23496 10936 13177 15960 7224 9914 7223 7484 30893 7228 12776 6800 12306 16842 11235 9841 14443 9248 13397 11494 21364 7600 9573 11304 5133 7955 10221 5525 21967 9908 10380 9836 7892 8304 6842 10030 5307 10171 11673 11657 12983 9110 10921 9097 8406 7147 13783 9510 3816 9506 8436 9082 13882 4200 10118 14560 17379 15049 7660 8167 13674 6314 6137 10539 9794 10682 8578 asparagine 8946 8540 6715 9134 8086 8603 7386 7573 7039 9499 7428 7249 6185 1137 5563 8410 8052 6233 8482 6547 8278 6962 10057 9970 9457 14903 10456 8969 14039 6820 8614 17066 8039 8342 5812 6440 21045 7733 7250 10026 9980 11575 10491 9327 11415 9183 10249 7224 9439 7496 9774 10541 6976 8152 5862 8339 12681 8825 6827 13052 15608 7342 5628 6438 6178 10930 7493 7556 8715 6917 6440 9801 11321 7927 10135 10178 5963 11276 6507 6652 11403 6130 13268 11659 8928 9438 7009 6777 7633 7056 8046 7171 9008 7678 6827 arachidonic acid isomer 3477 9667 7515 8606 7948 12406 11002 10676 10271 9959 4135 8854 13473 732 9444 6428 3738 3972 4619 5154 4339 7212 13611 8815 7656 6854 6434 8992 7045 9715 5283 8655 8075 9613 6015 10563 13581 14519 9092 5564 5912 10346 15469 12650 17549 8411 10786 9996 4527 9113 11539 11282 5886 6277 12467 6492 10753 7057 10179 5878 5445 13859 10696 10085 6552 4519 10160 13477 4523 4572 10652 5007 9194 7332 7676 5198 4997 8350 6470 9564 8782 8608 7901 8621 11404 9709 12557 7673 7685 5746 4504 2525 12034 12696 10047 arachidic acid 1624 2117 1042 1383 1816 1745 1096 958 985 1208 1957 2347 552 1776 1732 1112 1515 1005 1713 1002 1525 1017 2031 1677 627 1884 1729 1340 1299 939 1176 659 910 916 1546 1259 1750 2039 1775 1163 4092 779 1191 942 1099 1577 1547 1246 956 1422 1602 1343 1414 1526 645 1636 859 1425 1787 1702 1306 1517 1462 2044 1336 1389 3037 2686 2046 1434 521 1407 2646 1460 1626 1631 1278 1864 1465 2146 2048 1218 1718 3453 2185 2760 2603 1452 1631 1309 1108 1977 1158 1228 2010 arabitol 400 133 223 305 174 218 257 305 238 318 237 148 160 40 176 139 201 216 133 153 202 318 400 203 358 349 192 186 127 112 429 339 207 231 12 208 262 247 294 313 206 251 369 554 222 216 377 241 470 143 192 59 211 267 215 146 184 194 252 284 289 36 165 158 308 350 119 171 211 170 202 212 393 162 530 165 396 249 143 213 233 50 296 236 398 474 238 297 241 24 314 725 77 255 308 arabinose 779 239 392 565 406 601 427 537 701 532 644 694 990 383 537 554 287 400 443 656 398 543 754 619 1011 1201 867 402 816 402 632 589 456 765 381 723 916 620 498 460 608 888 842 772 586 415 1907 967 432 342 272 523 479 565 648 575 1266 362 395 637 481 654 575 650 375 1062 515 586 293 732 439 628 1097 447 975 358 517 560 290 408 232 466 462 453 998 1035 776 937 505 610 472 949 196 393 872 aminomalonic acid 4129 3565 4374 3766 6774 3523 3070 1391 2688 2087 3455 2962 3193 437 3680 1700 2582 2723 2249 2924 1428 2159 4622 2111 2692 5656 1882 2617 1717 2602 4386 4542 2038 1740 1873 2584 6758 1634 4874 1805 1789 4262 5607 4718 6208 3717 2163 2181 2527 1946 6234 3356 1430 2620 1418 1723 4618 3754 6139 4518 4980 3441 5780 5930 3386 2491 3763 8225 4120 4181 2189 3455 4485 4322 6373 3127 1867 5751 4353 3695 4357 6794 4391 4805 2836 4684 4371 5438 4469 5824 6218 5101 3126 1522 3150 alpha-terpineol 2017 2249 1993 1775 1296 499 1204 2451 1776 2049 1494 1339 1203 780 1781 1271 1617 1031 941 2327 1089 1732 999 1079 1450 3058 1565 1868 364 1563 1233 2132 979 847 1372 826 1240 702 1640 905 1436 1510 2431 957 1293 1292 3620 1246 1145 1541 1343 1665 792 1028 1754 1473 1903 1297 2608 272 985 1127 359 1965 846 4575 1773 1776 5305 1270 1661 3389 1066 1435 1630 1372 1702 4375 2469 5482 1493 1826 1820 1427 1309 1889 1629 3755 1613 4418 1098 2317 1130 1254 2102 alpha ketoglutaric acid 326 112 373 193 611 280 80 180 184 164 648 85 168 864 344 486 288 135 456 214 268 155 203 243 178 221 280 496 245 271 317 261 242 219 180 254 184 405 313 147 182 209 119 191 323 384 236 170 82 158 160 173 201 324 456 389 172 382 270 205 253 250 247 390 403 147 806 451 964 383 172 129 102 259 106 86 300 313 210 247 291 223 138 249 309 830 149 286 276 207 219 274 164 210 233 alanine 374365 251945 319825 323368 333515 241177 269225 326447 363919 341078 659363 241123 257636 44526 302390 443110 372952 230978 382996 419783 346985 292645 411741 391973 324305 355574 305303 315982 302069 322961 427364 521851 355705 390506 239845 348851 791672 318725 352247 231146 270319 394749 341401 279263 367321 344586 378468 201029 350143 200595 291053 248261 276835 273673 300265 501743 350270 393012 281065 466694 450356 231003 243992 302788 380299 359393 602165 655768 602017 346034 279704 358511 387023 321773 401466 446125 261446 307130 301565 226868 289601 193516 354470 493819 816984 998133 222884 330139 291756 299183 236736 446099 234624 302642 340270 aconitic acid delta 249 179 161 213 136 136 149 186 185 180 203 207 153 91 215 254 152 191 111 274 121 178 333 190 214 250 196 151 171 260 236 285 77 277 106 166 332 217 278 177 191 143 391 308 288 218 254 248 212 203 260 117 117 123 177 157 236 254 235 254 174 279 266 299 166 106 191 280 187 184 188 130 232 194 397 215 323 240 206 209 153 191 192 145 247 509 273 205 143 125 116 251 205 269 349 5-methoxytryptamine 320 365 273 319 384 241 651 238 480 465 264 587 641 102 180 259 196 216 371 546 328 256 314 379 117 343 366 496 355 290 363 108 296 269 498 446 274 461 501 300 215 166 116 390 168 302 98 104 521 471 680 612 356 687 205 185 298 365 456 390 418 372 286 664 247 527 451 722 677 561 159 343 234 321 323 263 171 637 212 136 146 393 536 449 227 105 337 484 432 465 535 315 107 588 620 4-hydroxyproline 9478 6413 4508 6634 5312 7870 6870 8960 9936 8475 4588 4463 4567 2014 5407 4364 7152 4904 5379 10204 8277 7136 3364 9121 2624 6816 5236 11241 11293 8371 9314 9261 2080 2753 7112 7714 12148 5380 6879 6736 8172 8157 9715 7048 9938 7258 4267 5402 9611 7341 6759 9782 5499 2609 6773 3314 13582 6764 6098 8023 7476 7416 4762 3915 4791 9275 3067 9076 4736 5135 4242 3251 6381 8160 7648 10370 6380 9067 4179 4348 6874 5318 6636 7079 13643 8935 7492 7198 5819 5692 1556 11520 7357 2787 6883 3,6-anhydrogalactose 116 273 185 173 156 224 158 339 217 259 339 270 290 186 142 281 163 135 117 345 305 304 178 320 233 310 323 386 102 299 300 446 75 452 182 210 470 390 115 343 279 239 430 184 352 93 267 335 191 263 221 388 191 91 337 339 205 307 167 150 96 93 116 143 145 181 169 299 246 137 328 161 289 93 162 118 143 176 163 153 175 76 153 105 469 408 271 253 131 241 110 99 138 146 155 3-hydroxybutanoic acid 4669 54821 8434 6815 21033 10160 2980 3384 3842 2517 29532 83754 200966 4003 4277 6662 8790 3379 3372 1513 3320 2135 2427 2940 143184 19204 3600 6208 5358 3818 3056 1553 7669 1829 6531 1604 8573 14669 9513 5686 4412 2846 3875 4791 8424 8057 24715 14367 67439 3995 1982 13786 5227 27333 4326 7445 17876 16091 3374 2515 1571 38240 9007 62526 3457 13131 23208 14670 34560 1891 6573 7408 4959 3315 9085 2075 18803 29457 4003 4294 9009 44139 8667 3723 10026 26710 16928 6317 2520 36748 65634 5207 6813 23942 10356 3-aminoisobutyric acid 1781 1467 1022 1278 1196 671 500 892 1549 1137 1272 1180 1744 581 1402 752 2032 433 970 934 1195 867 846 905 2137 872 718 869 808 721 1045 1625 734 692 854 788 767 1072 3351 1170 1113 1332 671 1060 966 1094 984 1453 1097 1260 990 1109 615 1178 897 706 1149 889 842 616 794 1033 865 623 799 1361 1646 1778 2583 653 937 1132 963 670 5590 1126 2087 1124 4059 4693 5503 1980 1497 1015 2071 1764 1105 891 764 1065 1231 3899 1389 1413 1838 2,3-dihydroxybutanoic acid NIST 318 190 224 252 336 172 194 188 303 199 199 249 173 133 278 414 242 140 154 57 181 83 192 197 162 359 211 262 199 256 247 275 167 218 66 66 88 268 303 182 115 654 251 218 229 265 277 152 291 170 378 252 247 100 453 156 219 132 250 383 220 172 135 147 344 234 209 108 174 261 317 211 119 407 218 313 199 222 205 201 138 109 225 167 232 283 226 252 182 109 231 608 150 258 247 2-phenylpropanol NIST 540 561 590 411 475 484 485 566 606 347 594 672 739 426 243 869 422 782 308 654 543 591 407 378 581 379 505 544 710 551 475 686 465 391 708 419 413 827 403 507 503 573 346 863 378 583 868 560 837 758 476 376 648 551 480 608 550 599 510 407 473 303 300 503 663 526 586 483 421 267 621 370 466 761 616 468 726 449 417 304 447 543 350 370 551 867 559 660 551 548 524 960 804 569 663 2-ketoisocaproic acid 5751 7553 3723 4296 2982 3363 3133 3113 4256 3297 7821 5823 5696 1026 6151 5474 6916 2961 6252 3871 4719 3569 3237 5610 4741 8476 5655 5644 3352 5147 3863 2605 4606 4114 3916 3471 1663 8975 5632 4899 5567 2756 3636 3647 2708 4366 5120 5368 1070 2900 3617 3936 3596 4468 3898 4656 2747 3748 5687 5605 6291 6337 4647 4150 5204 5420 6124 8073 13572 3899 4650 5373 3710 4562 4283 5341 5273 7225 5135 5073 4093 3279 5022 5419 6721 9674 5206 7915 3408 5166 4189 4243 4345 4725 3692 2-hydroxyvaleric acid 2050 1966 2094 3038 1894 1386 2149 2745 2033 1122 2820 3033 2614 1817 2467 1611 2385 940 1932 1694 2527 2110 2248 1253 2090 1706 1380 1807 1281 2834 1988 2699 1613 1316 1923 1561 2112 2881 2400 1674 2088 2389 1991 1934 1578 1415 2114 2152 1102 2515 2381 2800 910 1871 965 1611 1493 2100 1310 1508 1914 2094 917 1748 1591 2776 1382 2197 2811 1888 2745 1862 1959 1145 2918 1562 1835 2545 2171 2017 2336 4396 2599 2206 4176 3488 1170 1885 1431 1761 1773 2268 1930 1777 4596 2-hydroxyglutaric acid 1210 328 457 1153 773 1417 953 859 874 729 1363 634 1171 3198 420 865 686 634 627 554 356 1199 1196 771 1174 1343 440 756 785 728 1035 620 433 846 584 844 519 470 1212 1186 1289 395 557 893 591 822 1679 1040 608 774 1012 497 493 651 749 867 557 679 834 1374 686 1079 933 500 741 590 714 1073 1229 746 430 573 509 875 781 758 1301 557 1166 624 469 1003 480 625 721 872 619 1553 728 742 877 613 703 634 1129 2-hydroxybutanoic acid 18119 42704 19532 28497 25661 27200 19159 7954 10171 9988 66443 29556 34148 4006 24296 49977 24632 11958 21727 15864 16262 11747 17681 16020 48619 26189 23444 25282 17351 33664 10004 16103 29318 10730 20382 17049 30481 54784 37948 18807 11617 13977 8204 13399 17876 32077 50798 18332 28951 11542 11705 12544 19960 21126 25190 36883 21942 23794 22469 15300 18164 30496 27977 41180 37216 21488 47170 36334 60102 10276 12790 28195 21840 16689 24865 26484 36364 38891 17481 25228 17582 31672 18129 32007 80634 60225 36155 39020 15988 25048 18209 39157 27626 45831 22657 1-monostearin 308 300 273 287 355 363 133 232 277 265 174 372 464 216 350 345 262 192 98 405 233 301 455 283 438 307 303 395 258 522 317 538 225 381 222 324 973 447 659 232 254 353 438 128 538 479 318 559 307 287 336 371 244 256 508 207 542 567 322 515 369 2560 395 476 312 217 340 484 252 295 349 238 443 515 409 319 122 388 391 389 342 386 481 375 428 447 370 370 294 247 269 249 2367 2228 518 1-monopalmitin 611 259 280 311 470 381 243 190 241 270 260 434 655 207 332 658 252 193 200 769 244 452 879 300 631 251 297 302 272 564 394 938 309 376 360 388 1333 757 829 269 464 413 282 517 657 550 599 746 308 201 328 225 291 187 830 337 778 554 363 645 460 4571 348 426 369 214 353 623 258 221 474 285 512 591 492 426 264 375 304 321 303 441 443 445 737 691 391 294 317 312 561 368 4105 4258 717 314770=228070~307909 2240 626 663 907 930 650 961 778 1153 850 2570 1303 1433 70 1099 787 1098 516 660 871 722 733 1014 868 748 1575 1154 801 347 778 930 906 826 592 722 679 918 380 757 873 403 3320 758 743 660 541 1688 680 553 2014 935 611 441 747 558 924 444 607 565 734 700 760 508 929 1020 1077 779 1330 2172 1026 864 1130 1438 886 681 803 974 1111 731 994 379 725 833 792 887 1763 1069 1276 904 689 719 1767 700 819 871 302365 similar to beta-alanine minor 1357 931 641 1278 1196 671 500 1363 950 1137 823 703 1744 581 1402 752 2970 433 593 934 763 613 1349 905 1352 872 718 555 808 1057 673 1092 734 692 854 457 1257 1442 2334 1170 1113 1034 1282 556 656 678 984 1025 1750 1713 1731 1722 615 1626 897 706 1468 1376 842 616 794 769 865 933 799 974 2385 2438 1868 1196 1367 793 535 670 4420 1126 2087 1489 3351 3389 4254 966 1037 587 2071 1764 1105 891 764 1400 751 3231 1779 962 657 233005 carbohydrate 3093 203 2028 1633 2614 1795 1079 337 1233 374 944 490 1137 217 1677 198 1365 1450 1109 329 308 274 293 233 256 1711 319 275 208 365 459 192 296 138 228 342 251 243 2613 363 260 363 431 321 364 924 222 116 353 237 1411 198 298 1369 254 171 247 149 1296 487 899 678 2560 1287 858 656 385 4496 903 920 315 2157 957 1148 1288 1465 1152 914 1322 926 668 3273 664 1229 435 213 552 2539 1758 1902 2247 1646 554 330 476 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z KEGG id PubChem id xylose 542808 103 C00181 6027 xylitol 566749 217 C00379 6912 xanthine 702391 353 C00385 1188 valine 309905 144 C00183 6287 uridine 856953 258 C00299 6029 uric acid 730534 441 C00366 1175 urea 337230 171 tyrosine 653134 179 tryptophan 782085 202 C00078 6305 trans-4-hydroxyproline 460567 158 C01157 5810 tocopherol alpha 1067178 237 C02477 14985 threonine 409445 117 threonic acid 500046 292 taurine 557250 326 C00245 1123 tagatose 630162 307 D09007 92092 sucrose 913309 271 C00089 5988 succinic acid 370724 247 stearic acid 787358 117 C01530 5281 shikimic acid 609587 204 serine 394656 204 C00065 5951 salicylic acid 480445 267 C00805 338 ribose 553058 307 C00121 5779 ribitol 575571 217 C00474 827 quinic acid 634266 255 C00296 6508 pseudo uridine 813744 217 C02067 15047 proline 366261 142 pipecolic acid 403598 156 C00408 439227 phenylethylamine 510041 174 phenylalanine 538016 218 C00079 6140 pelargonic acid 399114 117 C01601 8158 palmitoleic acid 704757 129 C08362 445638 palmitic acid 711066 313 C00249 985 oxoproline 489576 156 C01879 7405 oxalic acid 259625 147 C00209 971 ornithine 594392 174 C00077 6262 oleic acid 778858 339 C00712 445639 octadecanol 755073 327 D01924 8221 N-methylalanine 288435 130 N-acetylmannosamine minor2 735289 205 N-acetylglycine NIST 356109 174 n/a 10972 myristic acid 634167 285 monoolein 950757 129 methylhexadecanoic acid 750645 117 n/a 10465 methionine 482984 176 C00073 6137 methanolphosphate 290163 241 n/a 13130 mannose 644818 319 maltose 946798 361 C00208 6255 malic acid 461034 233 C00149 222656 maleimide 244928 154 C07272 10935 lysine 663088 156 C00047 5962 linoleic acid 777102 337 C01595 5280450 levoglucosan 569799 204 n/a 2724705 leucine 345709 158 lauric acid 547440 117 C02679 3893 lactobionic acid 952195 204 n/a 517381 lactic acid 215720 191 C00186 612 lactamide 265523 232 kynurenine 769271 218 C00328 161166 isothreonic acid 490829 292 isoleucine 355832 158 C00407 6306 isocitric acid 617706 245 inulobiose 930708 204 C01711 439552 inositol myo- delta 733355 305 inosine 896340 230 C00294 6021 indole-3-lactate 764543 202 C02043 92904 indole-3-acetate 685195 202 C00954 802 hydroxylamine 255313 146 C00192 787 histidine 663773 154 C00135 6274 heptadecanoic acid NIST 737676 117 n/a 10465 glycolic acid 227487 177 C00160 757 glycine 364262 174 C00037 750 glycerol-alpha-phosphate 588999 299 C00093 754 glycerol-3-galactoside 805516 204 C05401 656504 glycerol 343749 205 C00116 753 glyceric acid 379389 189 glutamic acid 529370 246 C00025 33032 glutamine 598894 156 C00064 5961 glucuronic acid 666401 333 C00191 94715 glucose 650726 160 C00031 107526 gluconic acid 693140 333 C00257 10690 gamma-tocopherol 1026222 223 C02483 92729 galactonic acid 692399 292 C00880 128869 fumaric acid 390708 245 C00122 444972 fucose + rhamnose 577861 117 C01018 94270 fructose 638202 307 C00095 5984 ethanolamine 342787 174 C00189 700 erythritol 473277 205 dihydroabietic acid 849610 239 n/a 227277 cystine 804143 218 C00491 67678 cysteine-glycine 715639 220 C01419 439498 cysteine 497030 220 creatinine 504442 115 conduritol-beta-epoxide minor 672349 217 conduritol beta expoxide minor 704785 318 citrulline 620728 157 C00327 9750 citric acid 617723 273 C00158 311 cholesterol 1080995 129 C00187 5997 caprylic acid 343899 201 C06423 379 capric acid 451122 117 C01571 2969 beta-mannosylglycerate 633028 259 n/a 5460194 beta-alanine 431950 248 C00099 239 benzoic acid 338714 179 C00180 243 aspartic acid 478092 232 C00049 5960 asparagine 553169 116 C00152 236 arachidonic acid isomer 835751 91 n/a 5312542 arachidic acid 856203 117 C06425 10467 arabitol 572427 307 C01904 94154 arabinose 546892 217 C00259 229 aminomalonic acid 455266 218 C00872 100714 alpha-terpineol 260892 267 alpha ketoglutaric acid 507734 198 C00026 51 alanine 236539 116 C00041 5950 aconitic acid delta 589666 229 5-methoxytryptamine 863982 174 C05659 1833 4-hydroxyproline 487405 230 3,6-anhydrogalactose 587014 231 C06474 441040 3-hydroxybutanoic acid 278651 191 C01089 92135 3-aminoisobutyric acid 309799 102 C01205 64956 2,3-dihydroxybutanoic acid NIST 384445 292 n/a 13120900 2-phenylpropanol NIST 319992 193 n/a 447661 2-ketoisocaproic acid 311320 200 2-hydroxyvaleric acid 310750 131 n/a 98009 2-hydroxyglutaric acid 507692 129 C02630 43 2-hydroxybutanoic acid 257844 131 C05984 94318 1-monostearin 956148 399 D01947 24699 1-monopalmitin 900928 371 n/a 14900 314770=228070~307909 700265 220 302365 similar to beta-alanine minor 308309 102 233005 carbohydrate 817340 204 METABOLITES_END #END