#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250427_221502 DATATRACK_ID:5868 STUDY_ID:ST004103 ANALYSIS_ID:AN006804 PROJECT_ID:PR002578 VERSION 1 CREATED_ON August 8, 2025, 12:20 pm #PROJECT PR:PROJECT_TITLE Evaluating the Molecular Effects of Two Quinoline-Containing Anti-Proliferative PR:PROJECT_TITLE Compounds Using a Multi-Omics Approach PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Cancer is still a major health concern worldwide, and more targeted approaches PR:PROJECT_SUMMARY are being increasingly investigated for adequate management and therapy of PR:PROJECT_SUMMARY cancer. Through various biochemical studies carried out on triple negative PR:PROJECT_SUMMARY breast cancer cells (TNBC), a certain signalling pathway was highlighted to be PR:PROJECT_SUMMARY implicated, and that is the MAPK pathway. The signalling pathway is propagated PR:PROJECT_SUMMARY through the activity of a host of kinases, one of which is the c-RAF kinase. PR:PROJECT_SUMMARY Therefore, small-molecule kinase inhibitors that are able to suppress the PR:PROJECT_SUMMARY activity of RAF and of the pathway as a whole are of great interest in curbing PR:PROJECT_SUMMARY cancer cell survival and aggression. This study investigates two c-RAF kinase PR:PROJECT_SUMMARY inhibitors synthesized as quinoline-containing small molecules based off the PR:PROJECT_SUMMARY design of an established kinase inhibitor, sorafenib and other lead compounds. PR:PROJECT_SUMMARY Compounds Q1 and Q2 have extended lipophilic chains that are expected to improve PR:PROJECT_SUMMARY binding affinity of the inhibitors to the kinase binding region. Two TNBC cell PR:PROJECT_SUMMARY lines MDA-MB-469 and BT-549 were treated with the compounds separately and in PR:PROJECT_SUMMARY combination, followed by metabolomics and proteomics analyses using PR:PROJECT_SUMMARY TIMS-QTOF-UHPLC-MS. We hypothesize that these compounds have specific PR:PROJECT_SUMMARY metabolomic and proteomic effects on the tested cells separately, and that their PR:PROJECT_SUMMARY use in combination will impart an even stronger effect. Upon the identification PR:PROJECT_SUMMARY of altered metabolic pathways and dysregulated proteins, insights about the PR:PROJECT_SUMMARY compounds’ mechanism of action can be acquired. This study hopes to enrich the PR:PROJECT_SUMMARY current understanding of cancer biochemistry at a molecular level, revealing key PR:PROJECT_SUMMARY biomarkers which can ultimately be targeted by kinase inhibitors. PR:INSTITUTE Sharjah Institute for Medical Research PR:DEPARTMENT Research institute of medical and health science PR:LABORATORY Biomarker Discovery Group PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 PR:CONTRIBUTORS Sara Sultan, Ruba A. Zenati, Mohammed El-Gamal, Ahmed Y. Abuhelwa, Waseem PR:CONTRIBUTORS El-Humeidi, Karim H. Alzoubi, Yasser Bustanji, and Mohammed H. Semreen #STUDY ST:STUDY_TITLE Evaluating the Molecular Effects of Two Quinoline-Containing Anti-Proliferative ST:STUDY_TITLE Compounds Using a Multi-Omics Approach ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Cancer is still a major health concern worldwide, and more targeted approaches ST:STUDY_SUMMARY are being increasingly investigated for adequate management and therapy of ST:STUDY_SUMMARY cancer. Through various biochemical studies carried out on triple negative ST:STUDY_SUMMARY breast cancer cells (TNBC), a certain signalling pathway was highlighted to be ST:STUDY_SUMMARY implicated, and that is the MAPK pathway. The signalling pathway is propagated ST:STUDY_SUMMARY through the activity of a host of kinases, one of which is the c-RAF kinase. ST:STUDY_SUMMARY Therefore, small-molecule kinase inhibitors that are able to suppress the ST:STUDY_SUMMARY activity of RAF and of the pathway as a whole are of great interest in curbing ST:STUDY_SUMMARY cancer cell survival and aggression. This study investigates two c-RAF kinase ST:STUDY_SUMMARY inhibitors synthesized as quinoline-containing small molecules based off the ST:STUDY_SUMMARY design of an established kinase inhibitor, sorafenib and other lead compounds. ST:STUDY_SUMMARY Compounds Q1 and Q2 have extended lipophilic chains that are expected to improve ST:STUDY_SUMMARY binding affinity of the inhibitors to the kinase binding region. Two TNBC cell ST:STUDY_SUMMARY lines MDA-MB-469 and BT-549 were treated with the compounds separately and in ST:STUDY_SUMMARY combination, followed by metabolomics and proteomics analyses using ST:STUDY_SUMMARY TIMS-QTOF-UHPLC-MS. We hypothesize that these compounds have specific ST:STUDY_SUMMARY metabolomic and proteomic effects on the tested cells separately, and that their ST:STUDY_SUMMARY use in combination will impart an even stronger effect. Upon the identification ST:STUDY_SUMMARY of altered metabolic pathways and dysregulated proteins, insights about the ST:STUDY_SUMMARY compounds’ mechanism of action can be acquired. This study hopes to enrich the ST:STUDY_SUMMARY current understanding of cancer biochemistry at a molecular level, revealing key ST:STUDY_SUMMARY biomarkers which can ultimately be targeted by kinase inhibitors. ST:INSTITUTE Sharjah Institute for Medical Research ST:DEPARTMENT Research institute of medical and health science ST:LABORATORY Biomarker Discovery Group ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 ST:NUM_GROUPS 12 ST:TOTAL_SUBJECTS NA ST:NUM_MALES NA ST:NUM_FEMALES NA #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - H1-01 Sample source:Breast cancer cells | Treatment:12 MDA control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H1-01.d SUBJECT_SAMPLE_FACTORS - H1-02 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H1-02.d SUBJECT_SAMPLE_FACTORS - H2-01 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H2-01.d SUBJECT_SAMPLE_FACTORS - H2-02 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H2-02.d SUBJECT_SAMPLE_FACTORS - H3-01 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H3-01.d SUBJECT_SAMPLE_FACTORS - H3-02 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H3-02.d SUBJECT_SAMPLE_FACTORS - H4-01 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H4-01.d SUBJECT_SAMPLE_FACTORS - H4-02 Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=H4-02.d SUBJECT_SAMPLE_FACTORS - G1-01 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G1-01.d SUBJECT_SAMPLE_FACTORS - G1-02 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G1-02.d SUBJECT_SAMPLE_FACTORS - G2-01 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G2-01.d SUBJECT_SAMPLE_FACTORS - G2-02 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G2-02.d SUBJECT_SAMPLE_FACTORS - G3-01 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G3-01.d SUBJECT_SAMPLE_FACTORS - G3-02 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G3-02.d SUBJECT_SAMPLE_FACTORS - G4-01 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G4-01.d SUBJECT_SAMPLE_FACTORS - G4-02 Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=G4-02.d SUBJECT_SAMPLE_FACTORS - K1-01 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K1-01.d SUBJECT_SAMPLE_FACTORS - K1-02 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K1-02.d SUBJECT_SAMPLE_FACTORS - K2-01 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K2-01.d SUBJECT_SAMPLE_FACTORS - K2-02 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K2-02.d SUBJECT_SAMPLE_FACTORS - K3-01 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K3-01.d SUBJECT_SAMPLE_FACTORS - K3-02 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K3-02.d SUBJECT_SAMPLE_FACTORS - K4-01 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K4-01.d SUBJECT_SAMPLE_FACTORS - K4-02 Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=K4-02.d SUBJECT_SAMPLE_FACTORS - GK1-01 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK1-01.d SUBJECT_SAMPLE_FACTORS - GK1-02 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK1-02.d SUBJECT_SAMPLE_FACTORS - GK2-01 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK2-01.d SUBJECT_SAMPLE_FACTORS - GK2-02 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK2-02.d SUBJECT_SAMPLE_FACTORS - GK3-01 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK3-01.d SUBJECT_SAMPLE_FACTORS - GK3-02 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK3-02.d SUBJECT_SAMPLE_FACTORS - GK4-01 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK4-01.d SUBJECT_SAMPLE_FACTORS - GK4-02 Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=GK4-02.d SUBJECT_SAMPLE_FACTORS - N1-01 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N1-01.d SUBJECT_SAMPLE_FACTORS - N1-02 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N1-02.d SUBJECT_SAMPLE_FACTORS - N2-01 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N2-01.d SUBJECT_SAMPLE_FACTORS - N2-02 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N2-02.d SUBJECT_SAMPLE_FACTORS - N3-01 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N3-01.d SUBJECT_SAMPLE_FACTORS - N3-02 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N3-02.d SUBJECT_SAMPLE_FACTORS - N4-01 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N4-01.d SUBJECT_SAMPLE_FACTORS - N4-02 Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=N4-02.d SUBJECT_SAMPLE_FACTORS - O1-01 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O1-01.d SUBJECT_SAMPLE_FACTORS - O1-02 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O1-02.d SUBJECT_SAMPLE_FACTORS - O2-01 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O2-01.d SUBJECT_SAMPLE_FACTORS - O2-02 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O2-02.d SUBJECT_SAMPLE_FACTORS - O3-01 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O3-01.d SUBJECT_SAMPLE_FACTORS - O3-02 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O3-02.d SUBJECT_SAMPLE_FACTORS - O4-01 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O4-01.d SUBJECT_SAMPLE_FACTORS - O4-02 Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=O4-02.d SUBJECT_SAMPLE_FACTORS - P1-01 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P1-01.d SUBJECT_SAMPLE_FACTORS - P1-02 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P1-02.d SUBJECT_SAMPLE_FACTORS - P2-01 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P2-01.d SUBJECT_SAMPLE_FACTORS - P2-02 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P2-02.d SUBJECT_SAMPLE_FACTORS - P3-01 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P3-01.d SUBJECT_SAMPLE_FACTORS - P3-02 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P3-02.d SUBJECT_SAMPLE_FACTORS - P4-01 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P4-01.d SUBJECT_SAMPLE_FACTORS - P4-02 Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=P4-02.d SUBJECT_SAMPLE_FACTORS - OP1-01 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP1-01.d SUBJECT_SAMPLE_FACTORS - OP1-02 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP1-02.d SUBJECT_SAMPLE_FACTORS - OP2-01 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP2-01.d SUBJECT_SAMPLE_FACTORS - OP2-02 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP2-02.d SUBJECT_SAMPLE_FACTORS - OP3-01 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP3-01.d SUBJECT_SAMPLE_FACTORS - OP3-02 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP3-02.d SUBJECT_SAMPLE_FACTORS - OP4-01 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP4-01.d SUBJECT_SAMPLE_FACTORS - OP4-02 Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=OP4-02.d SUBJECT_SAMPLE_FACTORS - C1-01 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C1-01.d SUBJECT_SAMPLE_FACTORS - C1-02 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C1-02.d SUBJECT_SAMPLE_FACTORS - C2-01 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C2-01.d SUBJECT_SAMPLE_FACTORS - C2-02 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C2-02.d SUBJECT_SAMPLE_FACTORS - C3-01 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C3-01.d SUBJECT_SAMPLE_FACTORS - C3-02 Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h RAW_FILE_NAME(Raw file name)=C3-02.d SUBJECT_SAMPLE_FACTORS - D1-01 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D1-01.d SUBJECT_SAMPLE_FACTORS - D1-02 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D1-02.d SUBJECT_SAMPLE_FACTORS - D2-01 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D2-01.d SUBJECT_SAMPLE_FACTORS - D2-02 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D2-02.d SUBJECT_SAMPLE_FACTORS - D3-01 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D3-01.d SUBJECT_SAMPLE_FACTORS - D3-02 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D3-02.d SUBJECT_SAMPLE_FACTORS - D4-01 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D4-01.d SUBJECT_SAMPLE_FACTORS - D4-02 Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=D4-02.d SUBJECT_SAMPLE_FACTORS - L1-01 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L1-01.d SUBJECT_SAMPLE_FACTORS - L1-02 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L1-02.d SUBJECT_SAMPLE_FACTORS - L2-01 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L2-01.d SUBJECT_SAMPLE_FACTORS - L2-02 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L2-02.d SUBJECT_SAMPLE_FACTORS - L3-01 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L3-01.d SUBJECT_SAMPLE_FACTORS - L3-02 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L3-02.d SUBJECT_SAMPLE_FACTORS - L4-01 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L4-01.d SUBJECT_SAMPLE_FACTORS - L4-02 Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h RAW_FILE_NAME(Raw file name)=L4-02.d SUBJECT_SAMPLE_FACTORS - LD1-01 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD1-01.d SUBJECT_SAMPLE_FACTORS - LD1-02 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD1-02.d SUBJECT_SAMPLE_FACTORS - LD2-01 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD2-01.d SUBJECT_SAMPLE_FACTORS - LD2-02 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD2-02.d SUBJECT_SAMPLE_FACTORS - LD3-01 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD3-01.d SUBJECT_SAMPLE_FACTORS - LD3-02 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD3-02.d SUBJECT_SAMPLE_FACTORS - LD4-01 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD4-01.d SUBJECT_SAMPLE_FACTORS - LD4-02 Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h RAW_FILE_NAME(Raw file name)=LD4-02.d SUBJECT_SAMPLE_FACTORS - Q1-01 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q1-01.d SUBJECT_SAMPLE_FACTORS - Q1-02 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q1-02.d SUBJECT_SAMPLE_FACTORS - Q2-01 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q2-01.d SUBJECT_SAMPLE_FACTORS - Q2-02 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q2-02.d SUBJECT_SAMPLE_FACTORS - Q3-01 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q3-01.d SUBJECT_SAMPLE_FACTORS - Q3-02 Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h RAW_FILE_NAME(Raw file name)=Q3-02.d SUBJECT_SAMPLE_FACTORS - R1-01 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R1-01.d SUBJECT_SAMPLE_FACTORS - R1-02 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R1-02.d SUBJECT_SAMPLE_FACTORS - R2-01 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R2-01.d SUBJECT_SAMPLE_FACTORS - R2-02 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R2-02.d SUBJECT_SAMPLE_FACTORS - R3-01 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R3-01.d SUBJECT_SAMPLE_FACTORS - R3-02 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R3-02.d SUBJECT_SAMPLE_FACTORS - R4-01 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R4-01.d SUBJECT_SAMPLE_FACTORS - R4-02 Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=R4-02.d SUBJECT_SAMPLE_FACTORS - S1-01 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S1-01.d SUBJECT_SAMPLE_FACTORS - S1-02 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S1-02.d SUBJECT_SAMPLE_FACTORS - S2-01 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S2-01.d SUBJECT_SAMPLE_FACTORS - S2-02 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S2-02.d SUBJECT_SAMPLE_FACTORS - S3-01 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S3-01.d SUBJECT_SAMPLE_FACTORS - S3-02 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S3-02.d SUBJECT_SAMPLE_FACTORS - S4-01 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S4-01.d SUBJECT_SAMPLE_FACTORS - S4-02 Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h RAW_FILE_NAME(Raw file name)=S4-02.d SUBJECT_SAMPLE_FACTORS - T1-01 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T1-01.d SUBJECT_SAMPLE_FACTORS - T1-02 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T1-02.d SUBJECT_SAMPLE_FACTORS - T2-01 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T2-01.d SUBJECT_SAMPLE_FACTORS - T2-02 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T2-02.d SUBJECT_SAMPLE_FACTORS - T3-01 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T3-01.d SUBJECT_SAMPLE_FACTORS - T3-02 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T3-02.d SUBJECT_SAMPLE_FACTORS - T4-01 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T4-01.d SUBJECT_SAMPLE_FACTORS - T4-02 Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h RAW_FILE_NAME(Raw file name)=T4-02.d #COLLECTION CO:COLLECTION_SUMMARY cells were washed twice with phosphate-buffered saline solution (PBS) and then CO:COLLECTION_SUMMARY collected by trypsinization. Finally, cells were collected as pellets by CO:COLLECTION_SUMMARY centrifugation at 1200 rounds per minute (rpm) for 10 min at room temperature. CO:COLLECTION_SUMMARY Cells were maintained in same conditions during incubation, all samples were CO:COLLECTION_SUMMARY collected simultaneously. CO:SAMPLE_TYPE Breast cancer cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated for 12 hours or 48 hours with quinoline compounds dissolved TR:TREATMENT_SUMMARY in DMSO, either separately or a combination of the two compounds #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared using the chloroform/methanol biphasic simultaneous SP:SAMPLEPREP_SUMMARY method. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The detection of metabolites involved using an Elute UHPLC system coupled with a CH:CHROMATOGRAPHY_SUMMARY Q-TOF Mass Spectrometer (Bruker, Bremen, Germany). The system included Elute HPG CH:CHROMATOGRAPHY_SUMMARY 1300 pumps, an Elute Autosampler (Bruker, Bremen, Germany), and a Hamilton® CH:CHROMATOGRAPHY_SUMMARY Intensity Solo 2 C18 column (100 mm × 2.1 mm, 1.8 m beads) for reversed-phase CH:CHROMATOGRAPHY_SUMMARY chromatography. Solvent A consisted of 0.1 % FA in LC-grade water, while solvent CH:CHROMATOGRAPHY_SUMMARY B comprised 0.1 % FA in ACN. The column temperature was maintained at 35 °C, CH:CHROMATOGRAPHY_SUMMARY and samples were injected twice with a 10 µL volume. A 30 min gradient elution CH:CHROMATOGRAPHY_SUMMARY involved 1 % ACN for 2 min, followed by a ramp to 99 % ACN within 15 min. CH:CHROMATOGRAPHY_SUMMARY Subsequently, 99 % ACN was held for 3 min, and re-equilibration with 1% ACN was CH:CHROMATOGRAPHY_SUMMARY performed for 10 min. The flow rate was set at 0.25 mL/min for 20 min, 0.35 31 CH:CHROMATOGRAPHY_SUMMARY mL/min for 8.3 min, and 0.25 mL/min for 1.7 min. Each sample was injected twice. CH:CHROMATOGRAPHY_SUMMARY A 10 µL aliquot from each sample was combined to create the quality control CH:CHROMATOGRAPHY_SUMMARY (QC) sample. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 × 2.1mm, 1.8um) CH:SOLVENT_A 100% water; 0.1 % formic acid CH:SOLVENT_B 100% acetonitrile; 0.1 % formic acid CH:FLOW_GRADIENT In a 30-min gradient elution, 1% B was used for 2 minutes, then ramped to 99% B CH:FLOW_GRADIENT within 15 minutes. Following that, 99 % B was kept for 3 minutes, and then 1% B CH:FLOW_GRADIENT was re-equilibrated for 10 minutes. CH:FLOW_RATE 0.25 mL/min for 20 minutes, 0.35 mL/min for 8.3 minutes, and 0.25 mL/min for 1.7 CH:FLOW_RATE minutes CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The data underwent processing through MetaboScape ® 4.0 software (Bruker, MS:MS_COMMENTS Bremen, Germany). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples H1-01 H1-02 H2-01 H2-02 H3-01 H3-02 H4-01 H4-02 G1-01 G1-02 G2-01 G2-02 G3-01 G3-02 G4-01 G4-02 K1-01 K1-02 K2-01 K2-02 K3-01 K3-02 K4-01 K4-02 GK1-01 GK1-02 GK2-01 GK2-02 GK3-01 GK3-02 GK4-01 GK4-02 N1-01 N1-02 N2-01 N2-02 N3-01 N3-02 N4-01 N4-02 O1-01 O1-02 O2-01 O2-02 O3-01 O3-02 O4-01 O4-02 P1-01 P1-02 P2-01 P2-02 P3-01 P3-02 P4-01 P4-02 OP1-01 OP1-02 OP2-01 OP2-02 OP3-01 OP3-02 OP4-01 OP4-02 C1-01 C1-02 C2-01 C2-02 C3-01 C3-02 D1-01 D1-02 D2-01 D2-02 D3-01 D3-02 D4-01 D4-02 L1-01 L1-02 L2-01 L2-02 L3-01 L3-02 L4-01 L4-02 LD1-01 LD1-02 LD2-01 LD2-02 LD3-01 LD3-02 LD4-01 LD4-02 Q1-01 Q1-02 Q2-01 Q2-02 Q3-01 Q3-02 R1-01 R1-02 R2-01 R2-02 R3-01 R3-02 R4-01 R4-02 S1-01 S1-02 S2-01 S2-02 S3-01 S3-02 S4-01 S4-02 T1-01 T1-02 T2-01 T2-02 T3-01 T3-02 T4-01 T4-02 Factors Sample source:Breast cancer cells | Treatment:12 MDA control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h 11a-Hydroxyprogesterone 25322 30910 34808 37656 38184 36890 36026 37222 37370 35268 38264 56638 49366 51954 51774 62264 64054 62332 53630 52768 52402 44850 45656 55404 47000 48204 54892 54378 56416 58560 53960 50002 52006 52436 54476 55022 54982 58432 49768 58886 58834 57538 59250 55572 64020 69048 63612 64718 61438 54840 52900 56198 57326 52094 53760 57522 58402 54982 52670 54156 53660 54374 56492 60220 50658 53244 53964 58390 57026 53158 56256 57164 52172 58308 58352 67732 58942 58996 64622 63986 62946 64664 61754 66878 65236 63376 62532 65994 65680 58596 60686 57962 61462 59784 60042 56074 60326 56544 62496 59380 51280 52074 54884 54370 55224 52918 59010 51410 55596 51258 54988 50428 50832 56530 53294 48050 49264 56900 51202 51154 56204 53416 46738 44678 17-Epiestriol 1444 1070 1118 1260 1080 880 896 1020 1072 1354 1464 1308 1032 966 1134 798 734 1744 1212 788 1134 1128 454 686 980 866 784 200 202 398 0 506 1390 1104 908 794 1342 1102 846 506 586 410 1012 862 1022 214 606 566 1172 894 624 1136 1164 654 942 708 720 628 738 606 316 502 688 562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17-Hydroxyprogesterone 6154 6368 6798 6184 7300 8504 6666 9448 8080 7088 2768 3056 5448 6340 2620 3190 5940 5152 4886 5814 6304 7924 3054 5326 5948 6482 3882 3240 6970 5790 6594 7008 4324 5062 4174 4768 5726 6802 3708 3938 6374 3154 6646 6300 2662 4732 7454 6998 6284 7114 4666 5106 4196 4994 4252 5574 5490 6694 3146 3532 7872 8242 2872 2978 26992 27988 28574 27038 28568 26110 26014 26012 26180 24696 23404 32718 28570 29654 29796 29138 27612 31716 21494 33400 30492 29646 34128 28994 28502 25628 22470 27982 25434 27248 22922 25028 24064 27210 29626 24402 24152 24312 22070 23650 21376 21166 18802 21614 18828 20934 20274 21870 22436 17656 20168 18458 19534 20340 20626 18422 19666 18546 18670 21412 2,2-Dimethylsuccinic acid 10992 12554 11358 12598 11382 10696 9542 10020 11802 12928 17674 16384 12664 10930 17178 15866 12848 10056 9942 8848 9474 9930 12318 14268 12344 11934 11458 12454 10150 11752 11820 12070 10042 11798 13768 11974 11340 9502 11694 10864 12702 13556 11840 11238 15816 14174 7696 6560 9440 9268 11610 9682 14620 12290 14084 12372 12956 9972 13858 14522 7598 7498 14068 12084 15118 5176 11136 10704 13146 13158 518 778 13112 11954 16130 7592 12370 11890 8954 8686 13484 9784 15910 10178 11364 11374 13468 13400 7840 10242 14054 12044 9302 6188 14262 13750 18290 7694 15288 16834 5990 7260 13006 13462 7002 6530 12384 12602 14012 13396 11622 9162 11220 13482 14140 14662 8130 5574 7900 7356 7728 6398 11476 13884 2,3-Butanediol 6386 4752 5902 3854 3624 4442 3664 5500 4958 3856 5084 5190 5750 4688 4908 5556 4484 5522 3516 2972 3582 4482 4896 2102 5850 6824 4498 5064 5488 4592 4876 4442 4878 5252 3786 5288 2934 4142 4316 4958 1398 0 6900 4424 5154 2678 4080 3098 4288 3954 4230 4384 4820 5314 3490 3004 3558 4506 4268 6604 3460 3738 4920 5380 3050 870 4136 3814 3534 3772 0 0 3310 3688 3590 1894 3396 3140 2620 2158 3078 2966 5262 2528 2572 2442 2298 1964 1718 2784 2966 3066 2192 1158 4088 2906 4422 1548 1978 2498 1804 1894 2456 2508 2316 2130 3640 2768 1918 3112 1792 1650 2768 3006 2160 2236 2170 1924 2074 2062 1850 1716 1958 1818 2,5-Furandicarboxylic acid 1494 1708 1092 1270 1626 1048 1228 1548 1532 1794 1518 1522 1852 1318 1334 1756 1092 1544 1630 1278 1368 1004 1688 1694 1170 1012 1428 1466 1374 1388 1248 1026 1108 1176 1338 1434 1222 1036 2310 1260 1410 1178 1080 1180 1548 1352 1106 944 1102 1072 1244 986 1066 808 1408 1426 1138 1258 1552 1158 1028 1016 1392 1062 1002 772 1182 1470 1336 1202 0 0 864 1372 1232 1426 1654 1308 682 770 1138 878 1356 982 1064 1106 802 1148 1146 1054 1900 1024 976 1082 956 1076 778 764 1210 818 636 792 1062 1384 894 1388 1378 1446 1144 1126 984 1116 1366 1108 560 1038 1330 1366 1302 906 932 1504 1150 916 2-Ethyl-2-hydroxybutyric acid 163532 164732 156922 156486 135088 139582 140534 149370 148616 149020 226392 216456 150124 167250 229418 216002 157800 150388 175874 152060 136746 132100 209158 144076 140238 147340 195468 195856 146378 138740 139994 142540 175022 161026 175498 163112 138976 123342 188400 175624 143558 189748 133004 133118 189374 141394 93814 96302 127382 114172 151830 146128 166976 153806 192234 154752 111674 106746 175256 136782 102008 106782 156562 136012 28496 33538 41782 39376 42290 39342 39592 40752 18226 38692 31946 47968 36868 38954 40060 43214 33482 30166 32186 42742 52852 50518 52888 49332 36296 40344 31508 29462 48578 44142 26692 30190 24948 30022 29296 28946 30122 30490 44992 42116 33164 38696 35420 32396 34744 34072 22172 24666 15182 39968 32812 34468 22970 31214 29462 20988 19752 23384 24582 21634 2-Hydroxyadenine 1882 5294 3996 4842 3466 0 4630 3894 3226 4010 4940 3702 2190 3926 3446 3458 2328 2684 1886 2096 1698 2292 1914 0 2938 3016 3636 2438 3852 2234 2456 2632 4188 6250 3116 2784 3956 2258 6318 7394 2408 3414 3828 2082 2818 2306 1726 1844 9760 7198 3472 7618 3488 9066 6082 3172 10138 1776 2748 1918 3130 2832 2758 3320 5992 8478 8984 8728 8108 9032 7012 6820 5404 11218 8470 8464 10252 10122 3748 4274 9990 7290 7446 5576 8534 8216 8180 7480 5344 4886 8136 7020 9160 9546 11448 10158 7848 11354 9040 9994 11154 10442 11418 10426 12112 14144 10766 11168 13054 12390 12048 9766 1558 5620 10560 11282 11074 8106 7060 6654 9298 8026 11506 13828 2-Hydroxycaproic acid 99218 134954 91152 131196 114240 110002 79524 114208 80348 80534 135938 145766 135782 98762 132018 152042 136536 91428 133938 87546 116424 79458 147410 84778 134500 89536 132868 141454 127316 127250 123326 125314 88042 132096 139188 139728 107536 67172 110656 111136 34658 102124 214648 207042 126222 90008 81612 119174 82624 154864 104042 80362 144792 91374 106598 75664 96838 56784 89376 144518 101600 64844 89540 141492 60718 47900 57280 68272 60790 62082 54996 54490 22954 71508 81786 69442 61226 53892 68962 69734 58650 46294 79794 72056 72500 66536 66316 72886 62422 65768 53978 55478 77758 74086 59520 64352 61412 63756 58788 59570 69244 71126 89976 93502 85094 86580 87826 82084 93028 93046 63746 68316 31068 107636 88512 90944 81090 82960 85882 94046 92018 86218 78150 76642 2-Hydroxyphenethylamine 2676 3720 2908 3458 2532 2804 3102 2774 2550 3704 3408 4796 2978 4106 4418 4212 3144 3292 4724 4312 2992 3506 4288 1826 3966 3596 3360 4204 3982 4348 3846 3406 2624 2516 2090 1952 2216 2862 2880 2726 1154 3414 3656 3772 3602 2458 5002 3986 4706 3712 3148 3366 3960 4148 3188 3580 2418 3278 3692 4438 3032 3896 3884 4274 2802 2612 4222 4178 3416 3010 4968 3816 1628 4342 4176 5510 3614 4144 3158 2950 3480 3226 3782 3986 5246 4566 3984 4970 2352 2342 4164 3658 4750 3628 3080 4424 3796 3770 3906 3582 3980 4180 4960 3996 5270 3826 4032 4108 4110 4990 3256 3474 1918 5110 5720 7834 4136 4694 4580 5236 6210 4590 4204 3644 2-Ketohexanoic acid 21494 23772 19864 20584 18596 19484 18628 18066 21334 20158 27264 26892 20212 20838 28194 29792 20074 20502 21806 18304 18494 16704 26414 18752 19850 20440 24826 24108 18816 17620 18390 18482 21390 22670 25018 21464 19156 17774 25860 22832 18914 24254 17240 18986 24996 18994 12956 13764 17772 15810 20872 19324 21772 21226 22696 19840 15484 15064 22044 17144 14190 14042 20802 17082 26540 10278 27338 23822 25256 25858 0 546 24108 24644 26866 15440 23252 21682 17690 17294 23676 19766 24880 20626 19024 17618 15798 17062 17238 15966 22910 23902 17760 10836 25014 22378 28678 11164 15276 15642 15148 15494 19664 17696 17116 15844 21814 18244 15850 15668 12656 12448 17612 23820 16396 16152 15026 14682 14898 15216 15730 15706 15166 15288 2-Phenylbutyric acid 12652 10460 12304 11298 9684 9342 8764 11474 10008 10720 24918 20280 12780 12174 30732 21246 9440 11008 13834 10764 9544 8560 21586 9478 11310 10968 18128 17986 8950 10434 9158 9686 14898 12462 17402 13400 9388 7670 19314 15234 8238 11330 9560 9742 19096 14456 6784 6234 8146 7836 11816 11012 11840 10590 13436 10246 10684 8324 22094 16426 5624 7140 19664 18952 8664 2458 4196 4436 3918 4240 0 0 2082 4450 3780 5114 3974 4190 4342 4876 3124 3500 3304 4712 4444 3928 3210 4516 3842 3904 3706 3716 4412 4456 3298 4450 3322 3904 3166 3438 3404 3292 4150 3508 3812 2810 3460 3398 4300 3746 2268 3054 1694 3968 3112 3832 3518 2836 3148 3134 2808 2890 2898 2822 2-Phenylglycine 1516 1212 1936 1544 834 1764 2188 1416 1184 1724 1824 1656 1044 1236 2498 1128 1058 1070 924 1306 1244 916 1158 128 458 312 784 854 1220 654 628 1150 1970 1432 1758 966 1770 1256 1626 1566 946 1582 1676 1544 1912 0 2022 746 1266 1250 1368 1298 552 1028 2712 1534 1442 926 1048 190 642 742 1196 1160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Pyrrolidinone 4648 4274 5020 4840 4230 3488 4026 3590 3582 3812 3222 4588 4630 4088 3764 4420 4240 4686 5000 4448 4294 4166 5024 1388 5364 6118 5354 4224 3928 3946 4312 5326 5348 5722 3134 3312 3882 2944 3456 3324 710 3400 4366 5178 3954 1922 4852 5454 3298 4482 3778 3678 4134 4192 3626 3160 3964 3726 3442 4360 4286 3862 3918 4704 0 1410 1712 1472 0 1942 2142 1298 756 1578 0 0 1424 1510 940 626 1482 1210 918 1552 0 1122 0 1666 1450 1048 1860 0 0 1778 1786 1490 1382 1382 1412 0 1196 1734 0 1554 0 0 0 1554 1468 1688 0 0 504 0 1660 1474 1792 1996 2218 1658 0 1648 1868 1758 3,4-Dihydroxymandelic acid 2694 2620 2432 2394 2860 3152 2436 2866 2840 2252 2766 2594 2794 3020 2966 2894 2812 2324 2750 2736 2702 2150 2582 2874 2428 2198 2634 2754 3072 2500 2806 2716 2468 2110 2278 2710 2148 2252 3570 3504 2158 2956 2450 2472 1816 1386 2336 2112 2376 2152 1822 1642 1556 1712 2364 1880 2238 2048 2314 2060 1690 1674 2510 2580 2384 2450 2312 2294 3288 3246 2370 2552 1784 3796 2400 3024 3028 3384 2224 1564 3342 2994 2226 2560 4920 4032 3598 3254 2184 2244 3014 3310 3154 3460 2398 2302 2586 2996 2562 3040 2970 3390 3126 3978 3206 3478 2612 2664 3968 3192 2826 2588 1392 2674 3032 2614 2942 2888 3336 3124 2526 2708 2758 4092 3-Aminoisobutanoic acid 1570 1772 1294 1494 1352 1436 1102 1038 1042 852 238 998 954 766 854 1008 832 934 988 1184 632 740 1176 728 662 576 494 626 706 666 490 550 988 518 940 1048 840 1244 438 790 672 714 620 548 742 644 494 616 704 468 514 516 396 528 716 378 554 734 376 368 324 282 450 378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hexenedioic acid 10382 9668 11290 9308 10116 7738 8686 7670 9006 10638 13546 13120 8534 8722 15048 14416 9948 10426 10396 9286 7762 7718 12572 10272 9534 10872 13672 12078 8948 10620 8964 10560 9102 10052 10940 9080 10272 8998 11808 12214 11508 15330 11090 9130 15640 11714 6008 5542 7236 7582 10026 9016 12862 11528 12492 10018 10828 9474 12746 12532 7134 7260 13644 10822 13802 4394 10002 8692 11828 9890 574 546 10558 11394 15098 6408 12074 11348 6242 7286 9082 7602 14118 7100 8842 10446 13010 11674 6716 6174 10362 11884 7496 4594 15710 14062 15670 6546 12702 12512 5516 0 12040 12318 5858 6314 12436 10606 11190 10212 7842 7804 8428 11372 12780 14722 5624 0 4552 5106 5578 5068 10970 11766 3-Hydroxymethylglutaric acid 182 1180 1462 2086 1334 0 1850 1250 1318 2068 1440 2472 1704 1758 1634 1684 572 1044 964 700 1142 1288 1156 674 794 1202 1248 1338 1480 788 988 1944 494 436 406 642 610 748 492 0 394 864 1408 1434 1412 0 898 858 666 388 720 1278 574 1462 444 506 0 1798 1414 1272 1586 1422 1296 1188 1548 1352 1416 1524 1616 1234 1558 1462 990 1940 1756 2800 2182 3114 1150 868 1846 306 1574 1406 1742 1172 1830 1966 1702 1322 2206 2746 1570 2764 1142 1374 1632 2066 1384 1392 1388 1548 1928 1532 1730 2076 2544 1396 832 1028 1120 1210 0 734 914 1276 676 640 722 1456 822 0 920 1076 3-Methyl-2-oxovaleric acid 1148 2156 1106 972 1226 1444 906 1122 1340 1480 1588 1660 1966 0 1320 1420 2232 2308 0 1938 2198 2022 2036 1340 2836 2464 1758 2412 2764 2286 2090 2384 2246 2048 1224 1670 1558 1908 2370 2066 1042 2314 0 0 2326 1168 1446 0 1190 634 1522 0 1638 0 1612 2230 106 1038 0 0 664 0 1152 1776 0 734 914 670 1176 972 948 872 0 1162 1356 1716 1454 972 620 388 1024 336 1206 972 832 940 734 966 598 388 766 1968 1242 1742 0 762 0 1518 872 660 1154 908 1052 1360 1326 1332 2152 2438 1026 1110 976 1130 140 2158 2492 1358 2556 1836 1404 2268 1636 2188 2144 644 3-Methylindole 10362 13770 12524 10824 14740 12472 10072 11290 17014 16930 17136 16038 15328 13120 18724 15164 11606 12140 12614 10708 11098 12758 12436 7078 15046 17914 13780 14764 13080 15604 16728 15102 21036 21308 16906 17942 25820 24968 22098 24418 12780 31110 19688 19140 28590 13556 18852 19010 20172 18452 19354 19840 16478 21940 20744 23510 19204 20508 18760 25708 22114 21758 20760 23870 2490 2394 3420 3728 3952 4152 3400 2474 2222 3410 4236 3624 4878 3962 1494 1422 4172 3164 2322 3708 2498 2150 3084 3138 3510 2770 4114 3666 4132 4034 9236 9292 5514 6438 4876 3880 3826 3554 3380 3722 4938 5952 5700 5102 3324 3406 4698 4810 974 3712 3988 4634 3844 5446 4622 3488 4994 4508 3838 5000 3-Phenylbutyric acid 45194 45252 44684 44032 44060 41000 43742 42780 43036 41288 46008 48040 43236 42888 47394 45908 43066 43666 44630 43836 38020 44022 47058 45432 45526 44732 47186 48916 45230 42132 44556 43774 44144 45270 46376 49570 45100 41404 48272 49150 47822 48218 46384 45026 53496 48510 44008 42938 45492 44798 48932 46252 46848 45658 50430 49990 47850 47256 45824 45456 40976 41376 48200 45172 43058 37662 44298 44286 45000 44686 1498 1542 44922 44726 42550 38598 44120 43754 40748 40324 44846 46796 46170 42432 39684 39378 39822 38942 37834 38200 42508 45184 42686 36562 43772 44552 43762 35864 40266 39662 36776 39670 40890 39302 41586 41634 41986 42594 42436 38466 39792 37704 42636 45104 42158 38420 38552 40292 38502 38400 40570 40228 37338 40626 3a,6b,7b-Trihydroxy-5b-cholanoic acid 42584 44222 39508 42096 46820 49218 47000 52306 42242 36556 48400 39282 15130 14482 18526 17226 9818 14704 14624 11900 65370 64572 0 47896 73076 70528 59790 67662 83598 78784 86680 75956 90324 87710 43688 42562 98328 91702 109968 107808 0 74458 26334 26618 4520 0 0 43486 39494 42774 33516 37778 30874 34712 46022 58850 42368 43090 34006 32652 45146 46030 29400 31410 12754 27070 24090 21940 21796 20114 19744 20072 24266 33790 20986 18024 21464 21458 9726 8882 22830 20450 20454 13530 25146 24936 25326 26772 11288 10822 28434 25316 21218 21180 32906 29946 21860 21386 22522 21334 19722 20224 27980 31522 25252 24196 25694 25946 30818 29194 30532 31052 25908 39992 32764 33310 25602 27018 25242 24890 26996 26906 39194 43010 3b-Hydroxy-5-cholenoic acid 906 1332 1104 1166 850 838 1072 1064 910 934 1562 1720 1212 1314 2140 1714 992 1222 1712 1124 926 882 1530 1170 1070 1288 1470 1538 1280 1002 1060 984 1248 1110 1304 1222 1162 886 1480 1292 940 1408 1194 822 1480 1084 694 718 386 656 754 528 696 950 0 1074 1024 1202 1694 1318 692 810 1612 1174 1576 436 1914 1606 1662 1118 0 0 1878 1774 1984 862 1642 1378 996 1166 1154 766 1556 1268 1016 1018 778 710 770 1008 1384 1264 996 628 1730 1204 1878 668 828 906 754 902 1068 1352 770 1030 1366 1258 1054 1046 826 908 1402 1714 1034 984 1434 728 1048 1142 888 1208 1102 1010 4-Aminohippuric acid 4034 5000 2532 1994 1458 1510 2552 1654 1806 1646 1154 1708 1534 1556 994 1362 2042 1904 7240 5430 2374 2036 2528 946 2612 790 2318 2678 1930 2492 2100 2128 1694 1260 2406 2530 1380 1272 1182 1646 768 1576 1966 1768 1870 1028 1892 2488 1698 1382 1434 2200 1982 1870 1500 1608 1604 422 1604 1914 2388 1840 1710 1530 2816 2492 4364 3870 2226 3104 3396 3674 1322 3782 3292 3752 3080 2552 4542 5730 2470 3650 4550 6582 6016 5432 3272 2766 5990 4150 2988 2918 3440 2202 686 1256 2138 2296 2900 2448 2280 2536 1662 3296 3654 3478 3376 3066 3516 3352 2532 2942 0 2598 2922 3526 196 3432 224 4594 4488 4352 2594 220 4-Guanidinobutanoic acid 808 882 1152 1124 672 768 958 742 898 1054 1658 1852 0 1494 1580 0 826 844 0 460 0 446 592 0 250 404 708 0 748 1056 864 1200 978 924 1190 1154 934 864 1470 1154 902 0 1208 1188 1898 1252 986 860 524 764 0 764 1462 0 0 808 1098 878 1564 1626 742 428 1486 1492 5978 0 5182 4054 5446 6070 186 144 0 0 362 0 6006 5306 0 0 6736 5808 0 0 4784 0 5894 5644 0 0 6816 5532 0 5812 5934 5784 5164 0 0 0 0 0 5940 0 5700 4782 5578 5526 5770 6036 0 0 0 0 0 5696 5124 5652 5652 0 5176 5674 5574 0 5'-Methylthioadenosine 192136 208628 181746 194196 176206 194152 189816 196748 187912 172710 220212 185722 177730 176038 191030 196826 196456 214362 194548 172928 197434 184936 198696 102166 183548 175128 163360 168766 148608 147894 143578 154828 340554 363274 263024 274470 366732 364654 345526 351650 181574 406806 263564 271230 619680 342642 407568 400580 333688 320286 324564 331912 343760 376638 339008 339702 141688 138590 145210 131626 135274 144000 149916 146100 42552 57096 77170 77184 74988 85440 73634 74666 64680 147608 79640 83616 84570 76536 26556 26104 50878 40662 56300 45106 107328 103312 109540 113400 45460 46922 96856 89858 77416 76338 100002 104890 73050 77056 81942 83810 55034 60412 119020 125148 76446 76886 74804 74756 145136 144692 103316 92596 20202 71534 212410 200574 91876 95234 84024 84140 96000 97526 202158 197588 5-Aminolevulinic acid 13386 17212 14968 16138 16280 15146 16816 14134 16034 14986 14826 13630 14338 13774 12278 12742 11940 11934 13276 12132 11796 11266 12798 14174 12088 12770 11784 10712 128494 11976 11936 11368 8064 7520 8220 8816 6232 5250 5528 5640 7192 4754 5828 6932 0 4266 4286 3710 3570 3900 3516 4060 3376 3392 3056 2650 3160 4022 3526 0 0 0 0 3618 8012 6732 9036 5992 5868 4848 5272 5946 10628 5412 12422 6236 7582 8460 5936 5954 9208 6110 10852 6906 4608 5852 9384 10766 8082 8118 7776 8820 7804 5992 9294 7836 7712 7252 11618 12244 6444 8294 8600 9008 7148 7506 9124 7840 8552 9722 7028 7434 10220 7926 11438 8692 10502 10184 10958 10764 8966 9204 13444 10644 5-Aminopentanoic acid 9894 10390 10634 9164 9066 8888 8466 9526 10234 10298 9896 10880 8198 8756 13346 12096 11224 9038 8194 9422 10608 9668 10212 4834 10162 12042 16102 14160 17820 11972 16668 19558 18226 16952 14850 15550 13706 11344 16854 13690 6664 16164 10946 11586 17294 8798 18116 12940 9830 15166 16708 13128 16848 13440 12862 13214 11904 8130 11428 10826 8930 7634 10210 9778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Hydroxy-L-tryptophan 2842 2448 2186 2320 2394 2194 2370 2024 3302 2896 2700 3616 2504 2716 2828 3860 2366 2064 2572 1762 1770 2058 1714 1314 2980 2332 3092 2846 2186 2428 1996 2424 5674 5200 3922 4126 4430 3850 5028 4028 1724 4562 3630 3590 4246 2556 2628 3258 2868 2610 1848 2742 3182 3298 2820 2994 2426 2496 2604 2164 2060 2462 2056 1794 864 1124 1450 1028 724 1014 1282 834 572 1018 1226 1438 904 888 1332 420 916 804 1086 1174 1006 1024 664 804 722 696 1094 986 1010 1436 2522 3360 2136 2692 1662 1316 2780 2000 3762 3310 2264 2454 3182 2226 1932 2054 2696 3392 0 2544 3896 3846 1228 878 1470 1732 1312 1334 1426 1246 5-Hydroxyindoleacetic acid 896 2330 1404 1676 1026 988 780 1126 1318 978 2142 1594 818 1362 724 722 510 512 948 532 710 512 530 1150 0 622 756 506 646 634 566 1440 1318 1092 2528 2570 1452 3632 1806 1740 838 2444 1718 1772 2130 2218 2192 2804 3240 3206 3588 3250 3578 3314 4038 2482 958 2126 2692 2814 1488 2014 2314 2128 1606 1222 1750 1700 1622 1612 2494 2050 2084 906 1760 3442 2418 2420 2024 2018 1712 2818 1614 1608 624 784 1280 1206 2622 3684 1854 1208 1340 1662 13916 9712 15324 11006 2304 2872 4652 3742 2000 3480 4226 4232 4220 4808 5070 2008 9158 7816 3146 5052 7288 4810 1910 1132 1768 1760 1274 1256 0 400 5-Methoxytryptophol 1666 2340 310 254 444 348 202 146 434 164 4130 2704 382 300 1194 1280 836 832 4564 3492 1054 874 784 292 298 340 734 942 498 476 570 136 1366 1348 876 584 1484 888 440 568 896 2336 904 1078 596 858 800 888 548 410 608 496 862 596 1698 1624 428 272 1338 1552 1116 1764 1904 1088 4098 106 2744 1298 880 930 730 534 666 844 7976 1214 450 532 1320 1086 1074 1162 9190 1414 1490 878 582 414 2368 2034 2796 2726 1294 928 286 306 10276 860 568 680 258 498 356 350 298 466 586 568 1134 1848 422 230 294 450 432 900 224 306 960 768 146 120 384 248 5-Methylcytidine 442 0 400 322 316 306 0 254 0 0 306 298 484 220 424 778 268 556 332 604 312 310 494 206 814 638 598 550 0 420 376 738 726 464 1142 642 700 624 0 0 788 1892 984 1390 2146 1164 1404 1440 876 1034 0 1088 0 1114 0 984 1842 1834 4928 3426 2622 2934 1980 2198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Phenylvaleric acid 786 788 1036 904 1100 1286 1328 1008 1252 1558 1654 1352 1014 930 1396 1314 1454 1404 1098 1028 1420 828 1408 1298 1274 778 1440 762 844 924 1150 1208 1154 952 874 564 1342 1148 888 1106 734 1660 556 740 744 1106 598 820 902 748 722 342 900 1090 494 888 1378 846 438 336 584 596 616 774 2528 722 2436 1918 1590 2056 674 574 1960 3800 7502 1742 3288 2492 1210 1166 4438 2640 6132 1490 892 1190 1106 850 1008 590 3578 2044 3392 2026 2692 2024 9786 1764 1948 1256 1790 1490 1166 818 1476 1928 2016 2164 1200 1488 1740 2150 1322 2908 1308 1754 1514 2594 1452 1178 1868 1306 1424 1722 6-Methyladenine 0 6622 4828 5540 2916 0 0 0 0 0 0 2532 126 3422 0 0 0 2924 0 2514 2642 2584 2086 124 148 0 2648 0 320 1976 144 0 5054 0 0 2670 140 0 0 0 134 146 0 1658 0 0 1552 0 208 0 3264 110 3414 0 0 270 122 168 0 0 0 150 126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7,8-Dihydrobiopterin 1010 1524 1958 2568 0 2000 1640 1340 1426 1846 1788 1754 1244 2638 2108 1874 1666 2648 1472 3478 2814 2160 1848 652 774 904 2050 1984 2540 1950 1536 1576 6240 5050 3142 2930 5020 2326 10158 9136 2384 4990 8778 4426 3672 3256 3024 3398 4426 0 2010 4054 2270 5028 4244 1828 2030 3482 2972 2736 4322 3650 3434 4706 4290 6412 2808 4682 3308 3400 2174 1962 4564 17258 4932 3838 4504 6404 2540 3244 1920 2072 3904 3578 18094 20184 11026 11658 2448 2452 2166 4048 2924 3846 2752 2764 2104 3128 11406 13834 5278 3982 11808 10366 5700 5410 4306 1920 5482 5534 1348 1572 0 3004 5734 5630 2294 1808 1810 1122 886 1732 6028 1902 7-Ketocholesterol 536 0 0 0 0 0 0 0 822 1020 502 1238 0 1680 0 562 1304 2070 0 0 996 1106 914 860 1420 734 1008 1122 1690 0 1394 0 400 376 4584 3320 0 4362 3136 0 1876 3250 4784 2036 0 3350 2138 4924 2750 0 1016 1618 1460 2644 0 2484 2956 2772 1200 3938 3168 3656 2108 3414 0 1160 820 0 484 1268 922 908 762 580 0 2026 0 0 1284 1302 902 692 510 2004 0 752 0 644 588 414 0 664 0 0 342 1248 756 2812 2066 3860 1000 1170 1256 1220 1096 1990 924 1878 1558 2050 1916 1982 1212 0 1278 2436 982 1506 1062 1042 1108 1064 1064 756 7-Methylguanine 2352 5754 6528 5744 4348 2332 7302 6898 4006 4138 4284 5664 4404 4480 6034 4228 4838 6106 5236 4354 3834 2840 3940 2348 3844 5282 5172 5096 3264 2596 3686 3812 28164 31098 23662 21830 23592 26778 19722 18990 1954 4994 5490 3144 4756 3118 7824 5930 21902 19236 21040 19380 17888 21474 18788 17474 4668 3772 3436 5228 4460 3942 4410 4036 1580 3636 3252 2826 1962 1846 2686 3628 978 2012 1946 2704 2634 2312 974 1914 4012 2686 2124 2094 2700 2470 3768 4224 2552 3496 3418 3614 3590 3208 4798 4728 5710 5230 3868 4014 4708 4116 4486 4842 6934 6198 7124 6912 6510 6596 7908 6636 0 3388 10106 9624 8698 8678 6606 7224 6062 8120 11056 13178 7-Methylguanosine 672 936 1564 1254 1014 1048 552 528 1536 1518 1092 806 1264 826 2270 958 336 536 708 212 370 714 786 374 1090 1114 1082 822 508 428 440 736 1314 904 858 1512 1998 0 2566 1550 0 2428 1230 2770 2572 872 2380 1394 1334 1830 1660 1264 1532 1300 2708 2104 2342 2118 1378 996 1878 2202 1354 774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetic acid 2642 1852 2270 1814 1994 2204 1654 1552 2066 2484 3556 2592 2240 2424 3306 3704 1258 804 1604 1126 1592 1268 1084 2508 1824 2110 1502 2116 2264 2046 2126 1916 2032 1832 2270 1744 1694 1180 1688 1638 1582 3040 1486 1902 3680 2140 1518 1936 1466 1318 2112 2096 2534 2216 3534 2564 1938 2392 2752 2104 1862 1632 2848 2408 3050 816 1814 2282 2474 2820 340 0 2384 1954 3498 1302 2220 2244 780 1504 1918 2972 2606 1902 2306 1792 1974 3476 1876 1838 2834 1920 2122 808 3722 2760 3138 1438 2452 2616 1104 1306 2502 2954 758 1384 2144 2370 3010 2340 1844 1752 1706 1860 3180 3188 896 1446 1538 916 1242 1202 2096 2476 Acrylamide 2242 2388 1760 2570 2202 1780 2070 1802 4304 5576 3904 4942 3138 3322 3400 4760 1316 1410 2192 1424 1408 1688 1400 938 3554 3878 2784 4410 3848 2498 3828 4814 2590 2996 1902 2104 3530 4644 3202 4852 2650 5130 3850 2996 4814 2564 4030 4626 2000 2262 2166 2262 2758 3524 3520 2582 3780 1962 2248 3802 2822 3594 4232 3484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine 68254 66796 63480 62564 64086 67972 60772 66238 56896 62110 73048 62752 65112 59578 66318 72764 69362 71294 69396 66054 68500 75630 68746 37190 65844 61090 60128 59118 52660 51346 55108 59216 118756 127610 100272 108980 144464 134874 139464 136004 67806 156652 94498 104524 243432 133468 165298 159618 117030 106318 114110 105502 127628 124164 120312 118958 45894 53278 53868 46484 48090 50112 48980 52562 15476 20294 25974 26002 25020 24698 26044 25858 20828 49944 24708 30042 28466 25954 10354 8456 16300 12390 18100 16372 39110 39076 43082 41256 16322 15402 36174 30686 28398 26768 32604 37480 24394 25190 25090 30852 18980 20084 44680 44938 27048 24854 27710 25982 55976 52970 34754 32784 7528 22410 79006 77216 34472 30384 29872 31626 32736 34280 73166 69970 Adenosine 3',5'-diphosphate 3160 11532 10016 8558 11784 8162 4708 6702 7598 13904 8836 20220 8454 11712 9898 10296 7218 14584 6430 11404 15238 17302 13906 4332 6316 7532 10476 5736 13362 9752 6886 5824 110248 57958 36834 63152 70346 13566 52894 61508 34252 69892 27442 56602 22256 18166 22020 23038 47140 36132 8584 49348 10332 65996 28380 10726 4150 27566 19412 47854 37758 34862 31522 33670 8804 3584 2766 2564 3728 3014 2004 1496 10162 2690 1588 2148 21166 0 2950 2180 7550 4612 3420 3850 3348 3278 25404 2868 1574 1628 15212 30050 12776 11324 13146 42246 14108 44966 26324 24406 52704 28860 48046 36932 26578 50566 56932 21978 25654 28798 44448 34192 92 29998 30324 51682 13052 16302 24764 37660 11310 10022 18568 27794 Adenosine monophosphate 6244 5606 4962 4772 5616 6028 7468 7252 5884 5194 7196 4378 4140 4474 6124 5680 4552 5028 5036 3958 5158 3708 3986 3476 3478 2636 3768 3182 3334 4040 3302 4262 4104 5186 3352 3892 6618 5522 4436 3960 3322 4884 5876 4978 6690 5572 8068 5752 8662 9372 7156 8994 5782 6594 8482 7470 6518 6618 3922 6210 6948 6308 4726 6706 33870 38268 8834 5808 4394 5398 4078 5720 8428 19098 22812 5334 9272 8512 20754 22776 6364 8662 18954 8190 13986 17698 36988 46130 8740 10280 4400 9578 8900 7128 21918 21276 20692 14794 52246 56092 13050 12444 21504 23176 15482 13810 14112 8988 20100 20874 10040 12544 18570 13286 23210 25690 3920 3874 5978 5192 4352 4292 12136 26422 Adenosine triphosphate 8648 9856 8738 9890 8910 10608 8716 10274 8056 7658 8308 8854 5620 6444 7480 6384 5890 5024 4428 4880 5056 5380 5446 1950 4100 4112 5630 4664 4958 3494 4382 5664 3486 4836 866 2738 5142 778 6588 5758 1826 2110 5226 1498 1562 1262 0 3608 3320 2690 598 4804 2530 4490 3722 884 1228 1540 2012 0 1670 2632 3060 3538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adipic acid 184 1052 1186 1288 1526 898 1226 0 1266 996 1306 1202 1050 1200 998 828 0 0 0 1330 1212 1128 1220 0 1056 1096 1180 1106 1096 1102 1028 826 1050 872 1262 856 1222 954 1062 1020 586 928 1018 1240 1050 818 1084 780 922 930 798 714 764 1014 1212 870 842 1098 988 806 862 870 140 834 1306 472 846 750 1230 1214 1262 1126 0 1402 428 986 518 992 150 480 792 0 442 890 1254 1456 1002 426 856 1094 884 1186 1188 994 1102 1266 1036 1224 1802 1462 1418 934 1124 1164 1256 1316 1374 1210 850 1182 1084 982 342 1174 938 646 1478 1210 1426 1380 1592 1216 1324 1066 Agmatine 1182 2204 2502 2254 2436 1800 1786 2216 736 858 820 1110 1046 1030 1496 1322 894 1056 1222 996 1884 0 1236 1006 954 868 986 972 1356 1092 1116 3070 1088 1066 1010 1862 2124 2260 1724 1994 590 1052 1004 802 1414 874 1988 1536 1762 1046 1340 2418 1244 1440 1110 1808 1250 1084 1588 1610 1350 2672 974 764 516 732 802 348 440 294 642 594 692 1570 460 546 448 720 562 496 608 546 558 538 1910 1254 1340 1794 530 220 802 890 838 958 784 578 0 682 880 1300 562 806 1804 1402 1342 954 800 868 1532 1564 0 0 144 0 1316 1050 984 996 1136 648 1224 0 1778 1882 Aldosterone 5580 5724 3074 3826 7140 7202 5140 6030 5572 6358 2382 3728 7874 8278 3710 3488 4658 7030 9022 7360 6166 6048 3550 4784 6508 7268 4122 3094 7594 9152 9552 8384 3022 4192 3188 2786 3018 3620 4398 3396 4028 0 1404 2674 0 2318 3144 3764 3370 2990 3642 2626 4214 4576 4082 3320 5238 5186 2518 2884 2986 4002 2480 2270 4524 1664 6416 3852 4160 4722 0 156 3950 2666 1804 1772 3642 3368 5660 4900 4284 3486 2656 2666 4150 4092 5512 4960 3680 4070 3552 4280 3418 3938 5300 3414 3858 1230 4166 3964 2184 2426 3414 3490 3238 2690 4082 3264 4346 3530 2362 2688 3672 3154 4182 4288 2816 3160 1756 1990 2998 2364 2184 2810 All-trans-retinoic acid 0 2272 0 0 0 1716 0 0 1754 1534 0 0 2164 0 0 0 0 1406 0 0 0 0 0 0 0 0 0 0 0 1090 2148 0 0 1588 0 1780 1506 0 0 0 0 0 0 0 1400 1426 1208 0 0 0 0 0 0 0 0 1148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Allantoin 1000 1230 1188 1528 1056 1458 1304 1204 992 1046 898 1278 1190 1526 766 1014 958 1086 1064 956 890 1100 1164 1144 1382 1176 980 1114 1248 1202 1582 1022 1698 1196 1528 1020 1214 1324 1492 1000 1200 1660 1168 1368 874 1184 1386 1404 1138 1380 1186 984 1494 1090 1478 1462 1570 1516 1110 1214 1494 942 1052 1254 804 848 852 1290 1032 1110 1394 1284 900 974 676 984 1382 1078 1330 1026 698 986 796 1194 1192 852 914 1188 1050 1094 496 1120 992 982 686 632 642 1282 866 874 884 1052 734 916 802 1208 864 1252 752 786 932 1024 490 688 588 962 712 906 870 1370 594 1060 918 1108 Androstenedione 1046 826 1052 896 990 1030 910 876 796 686 1126 1526 1168 856 1138 1020 1176 1010 936 940 842 810 760 382 1440 1180 892 1172 988 878 776 876 868 932 900 854 1180 928 770 1128 940 1348 992 872 0 920 924 1066 782 832 846 668 984 682 684 786 940 1232 938 706 1068 438 752 1076 772 856 752 826 624 414 786 1012 622 1032 886 1490 1598 1104 1092 868 1900 1322 1026 1014 1098 1338 1236 0 822 0 1132 1094 938 1054 1196 884 1188 1170 1256 0 860 886 926 968 958 864 754 1162 936 720 984 1480 1158 940 774 1204 980 860 798 1164 1192 926 740 1646 Androsterone 102286 103664 101234 101284 94008 98684 94640 93688 97848 96504 94232 102658 96312 102158 100202 99524 97256 94148 100070 97086 95270 98318 101244 96174 98704 101450 107290 103134 95862 98620 98736 100910 105244 103772 104874 103732 96144 98500 100712 97462 97758 100504 101138 98376 102712 106008 98342 92872 96968 96922 98254 99712 103254 95172 99316 92126 94194 93382 90362 117580 96074 89388 95818 101334 53576 48962 58146 56770 56738 56802 1542 0 59914 54964 51382 52764 57798 57874 56178 55036 56718 58538 51236 59514 58418 57682 55816 57260 56170 56328 59552 57620 57798 53456 60064 57158 55220 52512 55036 57548 55826 55270 55610 56932 58500 54904 56534 58256 56062 56264 56490 55202 59330 59548 58268 56774 55422 54896 56864 53972 54482 59328 52918 55644 Aspartame 5966 6984 5790 6242 6112 6546 6844 6280 8984 9394 9496 8810 7556 6830 8212 8252 9294 7114 8776 7844 8434 6810 7214 3220 6100 6218 7030 7124 6282 6008 7420 6050 26382 27766 25348 23588 28706 28178 24722 30476 3822 11668 7988 7448 10652 5618 12340 10220 22436 21148 20850 24638 27042 23828 26290 24828 6830 6914 7446 8130 0 7042 0 158 6000 7566 9900 10622 8382 9578 4296 3828 1388 4548 5742 5572 5268 4396 1880 2094 4486 3296 3814 4260 4160 3758 3490 2874 2926 3224 3886 4250 4482 4336 13482 17890 12428 15232 10516 11410 11526 9208 8152 7530 10884 11800 9144 10438 12770 12860 15520 17510 2214 10848 8568 7846 5362 4616 3614 4388 3944 4420 3284 2888 Benzenebutanoic acid 0 996 0 1074 768 926 0 1104 0 1022 1190 0 0 0 0 0 1576 1184 1248 0 0 0 1022 0 0 0 1236 1454 1288 1094 0 0 0 0 0 0 1402 1160 1042 1024 0 0 0 1322 1100 0 0 0 0 1540 0 0 1222 1050 1244 0 0 1110 0 0 0 0 0 1302 0 1460 0 0 1272 1838 0 1352 1326 1128 1718 1608 0 1396 0 0 0 1812 1290 1890 0 1212 0 1168 1426 0 0 1392 1266 1478 1470 0 1462 1584 0 0 1232 1412 1400 1372 0 0 1094 1034 1210 1192 0 1378 974 1196 994 1008 0 1534 0 0 0 1176 1300 0 Benzoic acid 0 29560 26356 27612 24170 258 25266 25432 27674 28940 32584 32008 23098 26912 31654 32246 0 21050 19906 22756 22010 22720 21792 156 22130 12798 0 0 21298 23760 23680 0 55054 54810 40640 39942 43684 29354 0 0 14800 0 3418 2380 19232 388 0 26806 0 1776 0 0 0 0 2384 21994 130 0 0 0 0 0 540 0 0 5464 6672 8170 5938 6120 4566 4264 802 8486 6680 7976 5800 4418 2196 2964 0 1988 5116 4638 3876 4766 5156 4334 4782 4908 884 7776 4770 4186 0 3760 240 8522 5190 4628 5332 0 3932 5548 5300 5062 9498 0 0 5722 5868 6514 0 8496 10788 7880 8456 9310 4566 6138 5934 6636 11404 0 Biocytin 1340 262 1646 1184 356 836 454 364 0 1212 174 460 1072 694 1048 1226 486 1784 866 1396 0 0 872 998 0 0 1228 1164 0 466 1144 0 1174 1400 1116 1262 0 504 0 0 798 636 180 680 0 1228 1758 664 1052 0 1062 1376 934 1120 888 878 840 0 1366 984 724 350 1626 990 1336 0 0 688 1728 810 1162 1228 690 1020 1770 1470 1248 0 764 1028 0 550 974 0 0 1220 1912 1268 1234 746 0 1754 0 1300 874 1350 0 928 918 1102 1182 0 964 930 0 0 1404 1314 1360 1136 844 1098 618 1290 1332 772 0 850 1854 0 0 1740 1170 0 Butanone 11578 8844 8782 9822 9162 8974 8622 7530 9088 9714 14350 12308 9550 9124 14386 12336 8486 9858 10296 8434 8574 8402 13480 8446 10298 9174 12688 11258 9138 8686 9202 8642 11354 10050 11894 11036 8872 8294 12270 11400 10816 11152 9002 8194 12996 8364 5782 6628 7654 7256 10488 8812 10268 11394 11568 9734 6850 6514 11700 8568 6790 6166 11060 9722 13278 3512 12366 11278 11326 12338 0 254 13006 11654 12818 6896 12248 10602 9378 8958 11006 9392 13672 9276 9588 9282 8166 8206 8214 7896 9640 10580 8342 4282 13504 11200 13314 6054 7790 7056 6760 7074 9480 9820 7892 7638 10888 9162 6962 7290 6290 5906 8738 10684 8572 7094 8048 8466 6874 7304 7634 7952 7334 6798 Chenodeoxycholic acid 310 920 502 370 490 378 356 376 242 0 0 548 370 614 0 658 706 428 260 550 508 0 226 606 290 228 330 174 482 284 312 518 232 608 590 772 1000 964 852 1014 0 1244 820 1498 590 1400 0 840 734 0 0 864 1242 1288 1408 0 1176 746 772 846 1136 0 498 792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cholic acid 790 1030 762 952 868 652 692 706 1004 804 846 1100 1058 720 1106 1074 658 960 1388 728 868 804 816 666 918 850 882 1030 1128 848 722 644 760 654 690 820 658 622 720 710 460 520 350 576 916 664 750 534 706 508 602 476 606 652 654 562 600 606 530 768 878 770 616 798 1210 1062 1214 1108 1490 1670 112 0 1118 0 1364 1142 1236 1452 904 1394 940 942 1178 1166 900 0 1052 912 1382 910 1708 1008 892 1206 1100 1150 1092 842 1000 924 986 1092 906 1204 852 1136 1290 1036 914 0 932 1002 996 1112 1092 984 1316 1032 964 1446 908 1170 934 1346 Cis-Aconitic acid 0 668 548 0 434 0 400 0 520 434 340 448 414 494 292 290 0 172 316 556 168 288 340 0 0 0 308 150 0 0 150 0 1370 1060 810 1168 1268 0 0 0 0 1146 612 730 0 0 0 656 1194 1434 1442 1846 1044 1202 1576 0 0 632 536 602 712 392 510 462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cortexolone 10414 12772 11924 11998 16530 15586 17446 16600 14620 12972 2826 2182 8472 11182 2294 2114 5168 8530 7358 8614 6798 9774 3108 7476 11284 10590 4212 3974 7514 11658 11532 11984 5566 8158 4272 6976 7914 10218 3400 3644 5416 2532 5214 5702 0 3372 6582 7204 4030 4440 2406 1998 1768 2166 1388 5814 4918 5732 1388 2656 5798 6390 0 1918 0 426 0 1472 1640 1094 542 438 1726 1640 2364 408 1974 1204 908 986 1624 1210 3176 1354 1032 954 1060 1054 688 866 1484 1852 1176 722 1148 1312 1872 620 1108 766 714 784 908 878 1024 834 1528 1090 846 936 502 352 1238 1208 952 786 534 734 466 654 786 958 634 852 Cortisol 17206 17114 17728 17922 21032 18570 21274 18294 18210 19888 4526 6290 15204 15498 4436 4498 10582 14422 13298 14692 15612 17514 4666 11386 16160 17220 5994 5450 11834 15794 16912 17462 8038 10702 7904 7448 10150 12972 6812 5768 7390 3192 4970 8630 2636 3576 9806 11486 14020 12806 9116 10858 8556 8712 7190 7804 11644 11780 2966 4764 10292 13360 2516 4348 4582 6302 4346 4580 4536 5842 268 652 3820 2734 2666 4668 4374 4758 8648 8684 5458 9266 2630 3412 12160 13482 12912 10174 9334 11756 4658 4480 10170 21022 7188 8788 4762 7308 16816 15576 12888 13296 10690 10896 18166 14654 11882 12394 10212 11890 15242 13700 11638 2180 12752 13484 14778 16490 13558 15302 15018 15060 10964 12042 Creatine 5644 0 0 0 0 0 0 0 1746 2096 0 2662 1906 1512 0 3078 2416 1306 0 1400 1492 1746 0 3048 2334 1882 0 0 0 1356 1890 2072 11978 15196 14534 15164 13706 14574 16400 15862 6984 9792 5742 6430 9832 8526 9240 11392 17412 15080 14854 15408 18136 14714 11232 14112 4732 2156 2858 2632 2172 2148 2690 3056 4496 3674 2720 3410 2516 2970 1678 1884 1584 1504 0 1200 1408 0 1476 1430 0 2562 0 1796 1656 0 1194 1678 1270 1774 0 0 1940 1384 5082 5392 4670 4328 4376 3032 1310 1468 1530 0 1562 0 1470 2082 4552 0 3578 5420 1334 2536 0 3490 1248 958 1714 1258 1258 1186 916 2022 Creatinine 776 622 530 728 824 916 612 596 346 558 628 236 350 372 0 586 412 434 274 554 240 218 668 112 182 262 518 0 402 0 700 460 1108 1908 1176 1342 1810 1240 1510 1500 664 826 720 546 800 640 1038 854 1198 1314 1244 2212 1400 1016 1384 2074 596 562 572 130 426 678 686 106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cyclic AMP 1374 1416 1434 1432 908 1766 1528 1478 1036 1398 1424 1326 570 1018 1264 1464 1434 1472 1320 1660 1220 812 926 340 656 532 1220 868 1348 696 808 1048 3306 4372 1402 1182 1566 1374 0 2226 698 1446 1988 1558 1662 642 1848 764 934 1696 1338 1096 868 1052 2344 1382 1544 772 820 302 826 1406 1132 1286 2622 2888 3658 3234 3542 3400 2642 1736 1210 2262 2072 2644 2688 2532 1734 1304 3642 324 2464 2418 3082 2782 2468 2786 1838 1480 2602 2336 2492 2650 6586 6822 3560 6052 6352 5328 5610 0 5774 5738 6124 6250 4382 5682 4942 4562 7570 7054 310 4028 2766 3224 4616 0 0 0 0 7226 4238 1846 Cytidine monophosphate 630 2034 1458 1382 1256 1624 0 350 860 0 1176 1974 670 1670 1296 936 792 790 1282 1010 1160 1466 1386 588 1040 1168 752 1256 1762 2058 656 1064 1000 1522 692 1292 836 1124 1758 2146 964 724 2016 964 0 1076 538 602 1972 1412 560 1694 1006 2078 456 834 912 1038 740 1036 2820 1874 1916 2132 1804 1056 0 522 870 732 438 728 780 930 1504 844 668 834 736 972 790 646 1542 692 704 578 990 750 814 704 684 760 798 722 1006 1018 856 894 1692 1206 748 816 0 1034 962 978 1206 950 0 2670 2930 3246 1380 2164 0 2736 0 0 0 0 2348 2506 2476 0 Cytosine 2762 3014 2568 2234 2580 3464 1592 1510 1960 1354 2342 2540 1662 2118 1890 1870 1892 1560 1744 1080 1912 2706 1524 1202 1518 1918 1954 1664 2278 3006 1174 2512 2834 2686 1706 1646 5344 3532 2886 3788 1498 1968 2276 1254 0 2240 1212 1994 4462 5960 4682 5068 3940 5798 7056 4258 1668 1538 1934 1682 2480 2516 2142 2234 69282 84164 81768 87716 90898 86662 69374 71950 38664 99326 103460 91144 82392 96714 69822 64902 82010 60200 74734 74546 92428 99594 107840 96166 82556 70802 98880 104098 97172 97208 80650 117382 77072 127946 90824 78404 96112 79074 90110 82514 99982 111190 106660 73262 63908 70176 75374 73398 174 59896 58500 69704 55956 60820 42662 49688 50232 53754 80820 13630 D-Alanine 4792 3832 4606 5606 7218 6242 4710 5210 11946 11576 9842 10948 9786 9294 9676 9358 4388 3236 3864 3240 3562 4744 3832 1298 9734 11796 9242 8832 8228 7950 11460 10416 4352 8302 4180 6600 9402 10312 8970 11068 4884 17234 15830 13820 23360 9628 23726 24470 15316 10058 15028 18952 18110 15640 15676 14782 14672 16182 15682 18318 13566 12626 18052 16182 902 1048 550 1034 1824 696 2974 3870 1324 4660 4148 4936 4790 5070 208 452 1088 874 126 890 1050 984 2402 2870 3096 2290 3546 3834 5644 3970 562 710 946 1378 500 498 3880 2972 3612 2282 4764 4440 3516 3402 972 1212 1022 236 0 1430 326 738 2624 3144 3778 3134 2042 4202 1472 1942 Dehydroepiandrosterone 2058 0 1840 2180 1846 1844 1386 1732 2160 1942 0 0 2066 0 4404 2826 1922 1966 2328 1754 1768 1928 0 0 0 0 3250 3290 1856 0 1836 0 2178 2350 2308 1962 0 1490 2762 0 2014 0 1836 1866 3690 2100 1112 1198 0 1178 1214 1414 1124 1154 0 0 1698 0 0 2448 1018 1092 0 2204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxyadenosine monophosphate 0 1726 2048 2004 0 0 0 0 0 294 0 1654 1160 1710 0 0 0 0 0 0 0 0 0 198 186 604 760 0 0 0 270 0 1872 2252 0 1670 0 0 2628 264 0 0 0 0 0 0 0 418 0 0 0 0 0 0 0 0 0 0 0 0 2200 1566 1168 1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxycorticosterone 13932 13574 16726 16840 18984 19592 18774 18792 18950 19048 15962 22222 23334 22736 17988 16248 21316 26286 23938 25106 25878 25744 21276 29022 17484 0 11654 13022 0 0 0 24362 22902 23104 25456 23652 25334 0 26370 26756 0 23744 25512 26804 25316 34298 34678 0 29516 25666 0 24064 23970 25636 25328 24632 25314 24750 21204 21648 25466 28032 21564 22496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxycytidine 372 336 116 264 162 282 0 272 266 290 416 502 286 178 532 822 378 188 118 208 216 112 150 162 250 0 404 218 398 216 382 186 2400 2342 1954 2628 2862 2562 3398 2620 1840 3090 1820 2080 3594 2432 3974 3434 2204 2758 2680 2602 3088 2634 2456 2538 1860 0 0 964 0 0 948 1354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxyguanosine 8538 320526 299204 311872 295210 10114 287660 275636 253450 234628 250708 261830 217716 218546 241518 224478 197142 209676 192450 201312 209334 217980 235192 110460 202138 189040 177178 180232 187000 191528 176916 163906 379546 392018 291756 298098 378232 386398 318662 293018 104298 226034 188058 191056 297392 3736 312396 331224 483308 485514 390400 430434 339590 363874 425610 431366 0 125252 117752 146930 152050 147370 189520 203126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxyinosine 952 648 966 736 1014 1392 750 846 884 672 810 902 556 886 850 852 892 0 414 922 128 512 0 0 0 336 430 558 496 0 0 132 2338 3634 2280 1900 2184 3470 3410 2574 0 1580 820 844 1106 894 940 842 2080 2706 2214 2128 1464 1840 1910 1586 0 0 648 552 0 544 0 638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DGTP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434 0 0 0 0 0 0 0 0 0 0 0 0 0 226 0 0 0 0 0 0 1862 4112 3786 3056 2614 566 262 954 1410 612 158 2050 1822 1882 0 3550 4392 2984 3226 4264 3982 0 914 554 720 866 1074 374 700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Diacetyl 52992 53166 48218 48662 41128 43190 44828 42070 42996 44910 74814 72042 47724 47170 70162 71912 46354 44510 55330 45220 42922 41884 67838 44630 43914 45486 61154 57788 42714 40578 41922 43794 57368 52706 57512 52094 46368 38000 67182 56960 43886 64298 40800 44478 65334 46170 28394 30652 39572 36202 53230 44710 56616 51696 58494 47764 37730 32828 58120 47900 32934 29770 51750 48266 19402 14188 21520 17472 19000 18562 19570 15322 5952 19638 20944 18276 18448 18210 18914 16404 16898 12288 17682 18670 17838 17180 15534 16546 17186 19122 13858 15994 20614 18604 14708 15464 13248 15358 14888 16894 15612 15856 17190 19362 17862 18706 18830 17266 19616 17514 13750 12680 3738 19350 16244 16852 16660 15768 12918 15746 12082 14602 13786 12446 Dimethylprotoporphyrin IX dimethyl ester 4112 3686 3784 3884 3978 3884 4126 4002 3748 4398 0 4948 4544 3836 5936 5132 5120 0 4286 4160 5760 4728 4470 7202 4284 5162 4510 6340 6104 5308 6120 6114 0 5594 6130 5020 4840 5124 4244 5032 6358 4080 5814 0 4284 5892 5896 5404 6052 5304 5714 5592 4786 5536 5466 5154 7444 6922 5590 6714 6720 7080 0 8086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DL-2-aminooctanoic acid 954 1076 932 992 1896 1236 872 688 730 562 720 598 314 342 456 566 402 596 420 572 472 502 628 292 430 548 448 0 352 330 514 498 2578 3394 2156 2650 3156 3080 2716 3202 542 1196 984 664 888 736 986 1306 1638 1490 1884 1518 1240 1538 1158 1644 0 1010 734 670 510 818 726 590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DL-Homocystine 826 1764 3052 3004 1716 1232 1698 1786 822 728 306 0 1102 1380 1312 1350 232 610 1390 1596 2122 1442 1354 352 374 552 0 490 952 712 880 1202 1292 1834 1136 976 3940 2202 5566 4658 570 1544 2464 1406 910 692 2146 2770 1562 1078 2150 2758 1162 1148 2098 2646 242 1282 336 0 706 1164 1002 0 0 1734 1742 1822 0 358 1436 1602 0 1934 1396 1700 1588 1304 816 732 504 418 0 1138 1878 1864 1364 1534 1050 904 1096 1196 1450 1348 0 1706 428 1764 1332 1348 1508 1576 2096 1320 1914 2158 1480 360 1176 1338 1168 1660 424 142 522 1050 0 206 578 846 838 642 324 0 Epitestosterone 810 456 456 498 932 750 0 0 496 522 1396 1106 718 748 1326 1564 604 594 1102 718 530 754 1268 384 840 524 2196 1100 590 586 920 612 716 516 630 0 518 494 0 790 776 1264 626 572 964 564 598 464 600 240 824 646 0 0 0 536 498 676 1178 894 414 364 1254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ethanolamine 9932 10196 9000 10624 7824 7880 10268 11902 11102 11658 0 20690 5880 8830 23738 18752 8726 0 18194 12590 7798 8746 21630 7866 8940 8940 18390 18108 6912 7618 12196 12532 15208 0 20458 15582 20800 14582 30358 27944 6816 13196 10342 7886 16060 0 8062 7338 10406 9344 16764 13276 17628 17610 28506 20338 12842 12078 12818 18198 7838 7642 14494 13936 13196 2452 16138 13920 12520 0 1990 1330 8632 9938 21356 5142 10486 10336 3802 5862 14818 11974 22424 7864 4948 5994 7290 7014 4106 3946 10026 8372 13490 5368 10042 8974 28372 3164 29026 29314 5064 4656 3754 4288 4028 5650 8642 8538 5634 6674 8232 7262 6210 0 8330 7320 5884 5218 4034 5376 4474 5300 6762 5280 FAD 1184 1182 892 1196 934 1628 1148 1274 1114 1080 1378 1690 1226 898 970 1096 1310 616 882 522 448 562 926 242 598 602 716 1118 712 372 546 0 4566 5962 3176 3886 5412 5370 6322 5430 576 1792 1374 1530 1614 592 2276 2278 3942 3914 3812 3054 3324 3626 4092 4070 924 770 788 1240 1374 1154 874 824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Flavin mononucleotide 932 1086 1674 1882 1338 1258 1558 1172 1096 1142 1440 1714 902 902 928 902 1004 804 826 840 806 820 1082 556 824 1402 742 776 772 1350 1342 974 1474 1552 1426 978 1636 1992 1492 2042 382 1212 1288 846 1826 718 1048 1044 1720 1334 1522 1198 1436 972 1146 976 928 1002 810 800 1126 1090 1038 982 298 478 644 408 446 282 376 330 132 796 674 572 642 638 390 0 214 374 0 288 750 956 1156 716 288 0 614 584 526 378 614 962 942 882 1416 1352 1342 1314 1148 1782 1024 880 786 672 1398 1658 1144 938 578 2204 1538 1172 870 570 732 844 1130 698 674 578 Gallic acid 0 0 0 0 0 0 1010 856 1028 818 1216 0 1030 808 992 642 0 688 878 852 566 708 816 0 588 796 666 898 688 540 720 100 1134 0 1166 1182 0 1670 0 212 0 1420 0 1306 2184 508 1322 1106 854 1276 1186 974 956 1082 1434 0 0 872 920 498 346 682 500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gamma-Caprolactone 8368 9056 0 8666 6642 7138 6508 8286 6386 8788 8078 9486 0 0 9524 8872 7920 8962 0 8316 6766 0 7990 5230 9414 0 0 0 9146 10024 9654 8164 9756 8556 0 9558 7150 0 7122 8968 3682 0 0 9758 8780 0 7004 7730 0 0 0 7134 9146 0 7152 7620 6878 0 0 8368 6092 5182 6356 6776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gamma-Glutamylcysteine 13486 17578 13034 14758 15950 14364 13666 14732 9602 9570 7310 10704 7884 7338 5124 7808 9582 10210 9426 10630 11442 11022 9124 4380 7108 6868 7502 5900 7180 6110 8356 6444 1088 1574 916 1216 1852 1722 772 1380 630 1308 1134 1256 1396 772 1896 2236 1360 1148 1122 1936 982 1932 1082 1656 8950 10210 8682 9580 10130 9790 8792 9292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gamma-terpinene 776 690 638 544 590 558 498 696 602 632 730 1942 638 770 860 1156 0 1056 824 0 726 560 622 980 472 470 480 1140 772 674 370 370 1500 0 710 1142 800 620 886 1028 1056 462 1508 0 562 518 222 350 266 466 146 456 360 740 380 0 864 408 392 280 0 246 280 394 230 1766 0 408 612 494 1292 348 344 334 0 1374 204 582 1052 614 208 708 0 1090 570 616 1192 754 1202 766 192 582 1052 1272 418 946 578 2652 808 970 1074 1016 474 1178 674 654 546 974 750 790 1220 1306 750 290 606 816 656 830 816 762 1314 862 592 898 Glucaric acid 0 0 0 0 1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290 0 1764 0 0 0 0 0 2356 0 0 2130 0 0 0 1694 0 2274 0 0 0 0 0 0 2202 0 0 1832 0 0 0 0 0 1474 0 0 1750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glucosamine 3034 2006 3064 2456 2174 1976 4078 3330 1260 2148 1682 1262 1104 1280 1500 1728 2214 3070 2694 1744 1782 1540 2578 628 1882 2024 1426 2178 1232 1366 1262 1666 6996 6792 4896 4552 5552 5518 4840 4634 708 1630 1012 1068 1086 876 1066 766 1544 2158 2018 1914 2052 1724 2168 2188 704 1280 830 574 0 508 846 782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glucosamine 6-sulfate 0 0 0 1660 0 0 0 1948 2600 1596 2288 618 1612 2100 2110 2654 0 0 3436 0 2638 0 186 3454 0 0 3086 0 0 610 0 336 1546 2210 0 394 0 0 2154 3168 0 3228 0 2166 2616 2396 0 146 0 2160 1758 0 1476 0 2702 0 0 0 0 0 2506 0 0 2914 0 1770 2340 1370 1006 1136 1288 1044 1356 1796 1898 1706 1096 1170 1002 1266 0 0 1030 1096 1500 1182 1418 1936 1652 2000 1384 1644 1656 1944 0 1754 0 1530 2008 1868 1094 1736 1786 1892 2662 2014 1998 2020 1724 1788 2064 2300 0 1726 2068 2082 1304 1598 1780 1954 1988 2556 2240 278 Glutaric acid 828 1214 1390 1440 1186 1266 1336 1096 1556 1114 1892 950 788 0 886 914 1046 1242 1202 1888 1084 1094 1336 1268 766 930 792 620 510 352 816 484 1848 1816 1902 1688 2078 1418 1652 2018 1162 1694 1814 1766 1670 0 1850 1770 2198 2798 2294 1550 1456 1442 2412 1744 1384 2078 3446 4094 362 2294 1034 1114 922 876 1050 936 1118 1016 992 1268 560 964 880 892 1110 922 1290 900 884 170 872 1012 996 1038 664 846 1194 1038 826 974 990 1064 1050 1164 1322 1274 932 1322 932 1872 648 1206 1746 1034 1308 1118 2004 1140 974 1202 152 1098 1372 1776 930 1160 1236 914 1120 1100 1066 846 Glutathione 2199478 2493208 2503730 2493188 2490894 2392758 2509892 2507812 1776234 1913244 1603250 1739458 1171750 1271306 1379364 1422140 1204102 1515410 1902044 2006864 1931434 1774848 1952476 913058 706270 668704 874278 922074 502196 461760 864070 782214 2345416 2338188 2420192 2423184 2503676 2481060 2504648 2506590 749346 1480174 1370420 1447456 1522688 1031860 2265812 2239964 2472848 2442380 2498704 2494076 2424174 2474792 2483286 2359676 1374210 1974712 1218402 1234908 1788898 1832154 871774 920508 39536 40318 25172 26064 23560 23252 14938 17120 8558 15932 25024 26602 15112 16752 35390 31330 109036 98208 56276 53574 32858 33326 15276 13832 53100 50138 21524 25076 32378 36012 152138 149466 133284 188814 51658 51010 64996 70130 28696 36322 77760 73674 103944 90962 50978 59610 276398 261324 156 402158 73672 89042 33722 31296 40342 35500 34856 34086 38034 24784 Glycerol 1542 1358 1554 782 876 1560 1486 1306 1264 1084 1580 964 1178 958 1064 1430 1114 666 834 834 918 870 302 1920 1288 1470 930 1224 1256 1404 1532 1756 528 760 770 796 1390 106 1534 990 1318 1734 1228 850 1320 1372 1206 1402 1120 892 1540 900 940 1862 998 1104 1122 1018 1240 1060 1042 954 1504 1092 2130 1484 2134 2494 2532 2290 1696 0 2320 2018 3686 1774 2848 2114 1842 1666 2668 2374 3310 2102 1950 2038 2378 1704 2268 2044 3306 3036 2156 1690 2560 2388 2930 1930 1964 1764 1930 1796 1842 2738 2104 1942 2718 1990 2318 1978 2150 1770 1898 3314 2428 1622 1700 2644 1936 2046 0 1978 3052 2118 Glycerophosphocholine 12872 14060 13370 12552 13190 17378 13726 14700 10316 9606 10816 0 11132 9792 9926 8002 17134 9194 14954 13546 13182 11084 12272 24748 24632 24992 21390 20234 14366 18492 22152 21920 4004 4454 6894 4608 4488 4180 4174 5374 8496 9030 13866 11762 12062 14020 12710 13130 16694 14004 14016 11164 12846 12676 10722 17772 38676 19196 20888 21522 21702 21678 18326 18352 656 604 608 696 766 702 0 590 966 524 692 518 770 674 674 916 984 1486 658 820 826 632 840 1208 1270 0 580 898 788 1480 670 792 930 0 736 880 830 926 1294 0 0 0 1524 1252 1346 1670 1212 1786 1572 0 1346 978 1930 2298 1950 1826 2240 2120 1988 2512 Glycine 0 270 0 0 0 0 144304 154490 130940 0 0 0 104406 0 0 0 216 157606 0 136818 0 0 113954 226 0 0 224 74208 50494 0 51642 0 0 152 0 0 124 14272 134 150 0 0 0 0 0 0 63516 65430 0 0 0 0 82910 0 0 0 0 0 0 0 0 122 0 0 7290 251948 273800 251304 258238 255992 183474 171796 0 204948 195140 202514 176298 195692 105866 117454 45944 1118 186226 209758 273842 294546 206660 203062 117520 104790 139032 171426 181448 179724 1938 196206 808 198266 127494 122352 185446 183470 171702 162984 240286 267764 203990 22860 201446 217430 236852 263380 1486 206602 259924 276370 181218 179678 218518 187162 201102 216128 211592 1488 Glycocholic acid 1160 1094 1584 936 486 1160 636 1080 1158 1032 1816 1372 1144 414 1558 1036 588 640 1048 1060 506 376 906 1266 678 998 690 812 700 852 1024 468 914 952 770 654 812 872 774 942 784 976 500 740 948 0 0 0 310 430 540 462 582 538 450 0 414 596 528 906 362 342 0 666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycyl-L-leucine 536 1984 1964 1208 1490 128 1904 1438 3108 2298 1632 1996 1112 1998 290 1332 1048 970 846 672 1092 1128 1628 518 1308 1188 626 704 1242 790 1262 1022 3600 4616 3030 2944 5612 3490 4580 3568 426 1074 882 1028 1146 410 824 0 2926 2270 2210 1846 2710 0 2918 1992 748 964 784 1414 1260 1238 0 1252 704 974 1558 1438 1026 1294 248 490 276 1010 502 1018 946 418 534 284 624 390 872 594 636 1042 366 686 256 598 990 646 798 286 1776 2456 2142 2042 1384 1094 1310 1638 1498 1236 1656 1918 1084 1388 1762 1618 1494 2346 0 1008 1230 1616 506 668 498 666 516 286 320 600 Glycylproline 1158 496 390 1058 514 636 390 626 748 778 698 646 662 1114 150 774 1126 588 836 460 592 632 830 440 912 1156 1026 870 1004 798 792 262 2152 1728 932 1308 2034 1462 1284 1610 142 866 774 656 514 0 726 0 1734 1014 640 2026 1364 1732 1634 900 574 672 1176 580 890 700 944 1190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanidinosuccinic acid 232 1148 1440 1244 1608 208 1368 1504 2074 2002 2224 1764 1422 1416 1686 1538 0 978 648 1130 1254 1328 1318 0 2384 82 0 0 2388 1950 2436 0 1942 1458 1420 0 294 2394 498 324 534 0 284 130 2088 1008 264 130 0 0 0 0 0 0 246 242 1912 290 0 0 0 138 0 320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanine 67192 78922 78446 84172 73618 65284 74708 75878 66014 68286 62234 58738 48628 49020 61408 62402 47144 46456 63412 61160 41144 37230 49536 29430 34572 35534 35576 36266 31692 32402 25058 25572 130094 142112 139012 141634 168180 188654 125666 135718 40222 79854 75726 74896 87768 2800 90898 88556 266132 251732 283888 268664 251916 260726 276474 286954 0 73336 60096 61370 66218 65720 67780 66970 69798 68666 77406 75994 79114 76784 55612 59510 30072 66666 70468 81416 62068 74782 46644 44846 58514 40944 67094 64038 70762 73794 63472 56824 48368 44578 66842 71726 58676 69244 50202 58078 44490 67250 68654 67372 62660 64840 64564 64574 73118 81480 78538 59622 51174 53814 57272 50168 0 51608 55040 65166 45264 45354 48950 50390 44480 49062 51144 5732 Guanosine 34384 36554 38544 40550 35520 28700 35388 38370 29018 30334 25734 26312 17810 16686 21514 27956 18180 16388 24868 26436 12848 14720 20562 10042 10110 10928 13124 13498 7250 9374 7128 6990 95132 91756 97996 91308 119736 125298 88308 86962 14600 40628 40362 36848 48496 660 45052 44520 144582 147762 156588 154244 138958 125932 150104 135274 0 32740 22768 24476 28726 25980 22742 24158 100108 119366 125452 135548 133998 128802 116522 113862 57014 133152 120242 127886 123700 126096 70024 62352 123532 2032 94960 105092 113278 110848 114336 107652 81010 91240 130006 131432 122062 128338 220968 249862 176366 202456 196040 188712 185190 158134 164680 167926 224434 211842 199176 188430 225722 222484 236966 255712 4594 199488 227132 234436 177974 185268 153040 155508 157616 152648 207184 186940 Guanosine 5'-diphosphate 9458 14396 12906 13726 8406 5248 16568 18114 16182 12736 10732 8990 4470 8622 7420 7044 4944 7048 7996 6524 5918 4968 4890 1594 2868 3474 5194 5400 5370 3794 3094 4016 10380 11746 4334 9382 12026 6370 20546 16016 5122 9190 20882 5512 4818 5528 4034 8444 8358 10364 7662 7254 6448 7694 7304 3470 0 6564 3954 0 3040 6570 9402 10198 0 5038 4540 2410 2768 2316 1954 1972 1262 5512 3110 1684 1918 2498 2534 2246 1522 1826 6198 6432 5240 6062 4646 3522 1350 2110 940 4366 3628 3232 0 2738 4478 5218 6200 5752 6776 5268 5154 4758 5406 7454 6774 1528 3960 5756 2896 2726 790 6870 4302 5598 3396 2274 2108 2270 1466 2734 2676 224 Guanosine 5'-triphosphate 1834 2980 2578 2354 2636 2252 2426 2596 1846 1824 2730 2582 0 2526 2562 1888 2064 0 0 1818 1860 1854 0 0 0 1962 2922 3612 0 0 2066 0 3316 2298 1898 1988 1672 1780 2382 2164 2782 4634 3946 4546 3994 3110 4568 2936 1384 0 1074 0 860 940 1040 904 0 2064 1946 1774 2016 0 2044 2652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine monophosphate 2346 2204 1810 1938 918 3116 278 0 948 938 1170 1242 922 1026 872 746 0 1006 632 194 864 1148 858 490 672 752 908 858 1236 1268 812 3682 1720 1890 482 546 1402 646 2230 3272 616 1058 2774 1226 490 1806 590 612 10560 6928 3070 10550 2498 10758 3690 1914 1752 1138 1510 1922 1730 1718 1580 2302 828 1756 1436 1780 1532 1298 1416 1022 758 1134 1084 1240 1026 1034 980 1248 910 1498 962 1290 1094 1294 834 1188 1152 1060 948 672 836 1166 2564 4728 2224 5500 4580 3834 3648 2702 2628 2034 2326 3082 3252 1860 25542 25210 26878 30734 0 32234 55778 56536 24540 20076 22982 25872 25602 26632 20152 0 Homocitrulline 2216 2476 0 2092 2284 1912 1886 1878 2548 1558 2414 2154 0 2162 2796 1904 1436 2028 2042 2218 2844 0 2594 0 0 2958 1908 2058 1934 1914 2312 0 0 0 2186 0 0 2114 2168 2176 1946 2186 0 2002 2544 0 0 2450 2344 2420 2592 1652 0 2334 2492 0 2306 0 2104 0 2690 2062 0 2252 2490 0 1936 0 2584 2848 0 2230 1268 0 3154 2328 2960 2654 2252 2694 2902 0 2656 2662 0 0 2342 3168 3206 0 2020 2850 4060 2632 3136 3048 1874 0 2958 2820 0 3186 3196 3000 0 0 3556 2566 2568 0 2404 0 1066 3290 0 2576 0 3900 2308 3060 0 0 0 2668 Hydroxyisocaproic acid 22572 27692 23314 23870 20554 20180 20038 19742 21164 21054 24080 24134 28176 29102 23544 27718 22536 27220 19130 22066 25002 22460 24584 12242 27262 25910 22462 23252 25676 22418 23356 20966 20214 23452 20852 21446 18020 16138 20186 18762 8946 22920 26586 28452 21618 15666 22592 20824 20448 24512 18544 21236 24692 21558 20130 17808 17348 19338 25452 25314 20456 19316 23512 25414 10906 16312 17806 17034 18770 18444 17224 18630 6804 18296 14572 22906 20204 19638 16610 17390 13290 11200 13984 19728 21986 21786 18556 19792 18304 16632 15994 17528 22830 21164 13134 15708 10662 14652 12518 15904 16386 15742 20374 21420 17606 17778 18190 18392 19758 16610 12724 12528 6974 20064 15950 18146 15194 15210 18846 16040 15558 15740 13434 10854 Hydroxyoctanoic acid 2672 3252 2536 2796 2318 3136 2276 2408 2292 2666 2674 3598 2942 2936 2676 3024 2560 2848 2388 2876 2458 2794 3170 1634 2320 2746 2892 2876 2990 2940 2464 2634 3218 2624 2700 2350 1914 1702 1968 1918 1530 2724 2612 2790 2388 1686 1894 2214 2766 1984 1970 2516 2138 3514 2392 2352 2344 2012 2864 2658 2040 2578 2608 3322 3066 2224 2942 2100 2326 2706 2400 2096 1338 3684 2830 2570 2662 2426 2210 2476 2486 1934 2280 2460 2410 2440 2158 2348 2332 3042 1936 2078 2688 3330 2076 1938 2094 1956 2198 1710 2422 2250 3110 2658 2458 2760 2206 2634 2164 2434 1784 1598 1398 3036 2010 2448 1792 0 2210 2044 2198 2400 1812 1432 Hyodeoxycholic acid 1120 1200 1188 1654 984 1014 1152 1402 1296 1354 2326 1618 1474 1252 1750 1694 966 860 1508 1428 1250 1152 1556 1082 1158 1192 1536 1472 1330 1292 1200 1212 1232 1500 1292 834 1240 872 1714 1196 962 1458 696 936 1648 864 876 694 890 764 616 856 592 604 1154 1014 1046 820 1356 918 748 716 1536 1170 800 656 1254 1018 1756 564 3456 3272 1298 682 656 2264 1154 580 2578 786 1044 822 794 882 0 4266 1198 1052 816 1266 1184 972 852 1100 852 912 898 0 2984 1768 4098 814 1772 2290 1350 1412 1128 900 1422 1496 2204 1696 1584 1354 1068 1324 1480 832 1692 2084 1038 1188 1212 1038 Hypoxanthine 545792 596406 588638 631310 636688 551040 646056 620766 550332 537808 535874 544004 429948 406112 513378 529254 441034 459306 541914 531318 424122 362656 461804 252388 282376 279688 337504 323828 195804 176724 220888 207852 1138348 1161014 1056518 1084556 1121472 1127202 1097708 1183780 405228 848858 704064 741070 779042 17870 923524 875472 1113710 1118952 1095976 1100952 1116494 1083562 1108096 1108828 6030 501248 372090 430238 470432 442622 448272 448094 11312 11448 12806 11566 14276 13274 11500 10438 5976 15002 12182 11448 15224 15010 4830 5076 14602 11386 9956 9438 17686 13450 14846 12982 7108 7320 13620 13350 17000 14214 11108 13314 8658 11530 13006 15196 11452 12884 14330 14138 17312 18048 13324 13970 15488 15894 11220 11674 1432 5824 13196 13336 6690 6220 7732 8904 7576 6666 10526 8866 Indole 4772 4274 4344 3812 4658 3684 4420 4438 5718 5706 5090 5700 4048 4204 3962 5598 3452 3986 4166 4098 4478 3608 3604 3866 5766 5094 6768 4534 5318 6960 5428 5752 10170 10494 8970 8666 8872 9940 9570 9620 6026 8292 7004 9368 10498 6176 9750 9654 9278 10414 10892 10642 10092 9286 11678 9646 8096 9450 8404 9138 10036 8144 8910 9016 16002 19772 27946 28216 21278 26766 17206 20392 15140 23924 24898 24522 32022 29454 9486 10160 22874 19370 13300 13692 18398 18992 19520 20740 18712 20088 29754 28530 23114 26766 47014 43422 33526 39344 27354 28850 29054 26784 21614 27532 31528 26926 32866 26944 23438 25152 34436 32126 8596 25040 31128 28278 23956 28668 25858 22558 26262 29044 27496 29224 Indoleacetic acid 33652 32176 30406 26928 28602 28332 25164 25194 25272 26508 56040 38746 29342 27084 53222 38266 21398 21364 18028 14726 29182 29234 44784 21518 21282 23024 27206 21748 29718 30672 16326 14970 61740 51650 37438 36304 47218 48788 61000 57406 17342 42726 13330 12762 60786 35466 23338 24686 30426 31082 35152 36150 40090 31544 37162 29092 4506 4754 11280 7488 2972 3488 12376 11158 23420 5192 19994 21972 16054 17438 4354 5532 11994 11296 54384 13408 19864 16476 1776 3472 15490 12334 43062 10766 6294 7712 5396 4128 3658 3800 14284 12494 6002 4584 25900 19132 38284 9968 6044 7290 9606 11148 7678 7690 15136 14868 14914 12858 6486 5050 20314 17316 13464 25234 6888 5944 5082 6146 7554 6576 11218 10914 2768 3454 Inosine 173500 195428 192690 207062 202540 174104 198630 200178 163680 163104 162622 167616 127440 113160 157752 161014 116986 133980 165482 161466 119646 108576 124080 67896 84406 78018 89752 86552 49486 47258 56650 54194 666754 665834 533354 554866 655066 665020 613598 661378 130150 313588 260210 264378 285462 4226 356380 346200 563050 582804 554886 576386 542474 543516 553130 581854 438 167956 108782 122278 136604 147956 141312 126840 122582 135152 150776 162146 165058 147208 145650 143314 63234 150426 146442 166132 149862 153240 89220 76178 144790 2814 107214 131080 137948 139060 132628 133490 98226 99264 156936 145958 157934 158444 206632 204958 162604 184558 180720 176758 163396 169238 172244 152436 212030 226780 218698 196760 180454 175100 187920 189528 4158 146852 172410 164026 101746 103776 100966 92942 85350 89260 126098 125390 Inosinic acid 0 0 0 116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1956 844 0 0 0 0 0 0 0 0 0 0 21912 16676 5966 20588 4762 10062 10794 3748 140 290 0 0 182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Isobutyric acid 211736 198640 204286 194022 176790 166694 179742 166752 176230 177736 309400 274432 201430 202502 311826 274236 188676 194442 235778 189260 169956 165006 270370 181382 178394 185930 246854 255748 177688 172354 169106 165072 211136 201950 225958 196916 171714 152008 233892 215052 168546 242044 164130 152908 262324 178534 115354 118466 151048 132474 186302 180130 203472 190948 228054 187084 139512 130484 231772 170426 107970 109906 201814 174216 182568 57438 85474 211438 80208 148416 56620 129382 40532 147884 132802 85808 81576 68712 142294 218144 72086 60874 136804 139424 125754 207364 67138 70504 64898 195102 112210 112448 85958 134776 98288 107042 143748 63554 64886 61534 99932 121846 124458 125892 102330 192120 197378 101882 104944 189252 85788 85156 40176 230266 91452 84662 139380 133828 149388 146560 144856 134946 122432 49488 Isocaproic acid 8608 8934 8544 6886 5892 6190 6554 6846 6656 6772 8520 7628 8340 8352 8152 8776 8386 7276 6144 8192 6726 4960 8378 4216 7380 8470 7564 8386 7098 6488 6960 5874 7788 7916 6280 6662 4950 5008 5784 5062 2624 8132 8354 7936 7432 4768 6030 6516 6118 6202 6800 6854 8700 7770 7074 5980 5026 6450 8454 9238 5148 4970 8298 9016 7644 5066 7694 6822 6940 6416 6896 6890 2780 7744 8510 5586 5888 6220 6852 6042 6024 5962 7190 6784 6008 6322 5848 6638 6350 5470 5298 4946 6828 5772 5466 4866 4134 4472 5558 4604 5304 5044 6710 5264 5680 5378 4466 5830 5622 5788 4084 4382 2162 7650 4742 5570 4640 4462 5504 5228 4314 4010 3558 3740 Isovalerylcarnitine 13446 13196 10536 16242 10474 15266 10304 8962 1822 0 1412 0 2296 2400 2558 2654 13666 16118 12258 13538 13508 14632 13600 5526 6682 6458 7624 6626 4820 4722 3754 5798 112428 114388 86582 57300 87824 95112 74964 91802 3988 11596 11680 9714 16180 4654 10020 8284 48604 48764 39850 46246 38470 38952 42094 39252 2184 2046 2356 0 2098 2284 2116 2642 15910 20730 28598 24246 26664 25946 252 0 0 1062 0 292 648 0 4892 3822 12926 8770 5684 12322 12062 14412 606 1078 416 0 0 1114 834 724 40294 42688 23464 84602 28400 23036 0 1300 1300 1266 1414 1170 1364 1126 15916 15536 24592 19852 9716 14112 19514 18896 286 1122 1122 0 1012 0 1760 1432 Isovalerylglycine 1700 1702 2470 1904 1796 1530 1776 1856 2702 2822 2312 3208 2764 3112 2724 3404 1086 1330 1342 1622 992 1802 1584 970 2586 2294 2766 3058 1990 2280 2698 2018 1560 2284 1774 1368 1060 1428 1540 1384 500 1918 1344 1088 1076 1176 818 1632 1342 660 688 1164 1178 1132 846 1076 1214 1000 1002 970 1068 1404 768 1412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kaempferol 0 462 826 572 320 0 542 722 480 0 684 170 972 782 782 534 222 222 150 538 670 790 464 0 356 462 460 240 812 770 568 620 3300 0 2086 2040 1896 3058 2018 2190 0 444 416 470 0 0 598 300 1806 2376 2212 1980 2230 2110 3036 220 0 332 342 798 532 814 732 204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ketoleucine 1482 0 1152 778 2102 0 0 1202 1218 0 1252 0 1962 0 0 2088 1462 0 0 1240 942 0 1842 692 0 0 1516 0 1658 2732 1508 1676 852 936 0 998 1092 596 1012 974 0 1620 0 1458 0 0 0 0 0 1040 0 1264 0 1526 0 0 1224 1964 0 1674 1396 1670 1624 1704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Acetylcarnitine 90960 214890 203990 205240 182430 84806 108248 127206 104618 134472 119930 139638 113620 128324 129074 120538 87498 112820 75546 93880 101514 104004 101834 60784 94400 96248 92324 92378 86182 88506 88080 76316 311246 342574 224740 230522 283584 223824 275640 284428 101200 167940 118628 126236 176414 98680 157204 163264 133970 126104 101112 110528 113632 126724 97664 117866 51120 76674 69954 69654 60048 63846 81116 80098 1400 1682 1942 2428 2486 1676 1762 3048 544 2196 2314 2366 1978 2730 456 688 1732 1212 2088 1538 2178 2762 2104 2246 1276 754 2248 2476 2760 3286 1524 2458 1568 2936 1386 988 2318 1640 3428 2742 2918 2316 2256 2226 2956 2838 1872 1574 418 3076 2214 1966 3118 3260 3566 2972 2360 3308 1804 2290 L-Arginine 0 594 486 872 640 904 892 752 644 762 810 688 998 728 798 1062 1134 946 716 664 864 782 1058 1322 894 714 856 772 766 1064 774 1052 1654 2300 1782 1828 1540 1460 2338 1710 998 1186 1168 1540 1218 1636 1670 1282 1520 1982 1862 0 1732 1700 2008 1774 1400 872 1256 894 882 0 1454 0 618 910 1010 740 758 900 770 610 544 1378 558 746 772 948 512 320 552 348 600 432 710 1080 856 548 846 0 822 994 554 716 1226 1032 1346 1770 1070 1284 1020 998 1418 2088 1662 1280 1252 1172 1124 1310 1354 1160 0 884 1362 1778 0 628 1366 1472 1078 1772 1244 1336 L-Aspartic acid 0 1066 2182 1354 1846 0 1368 1798 1610 1458 1496 1262 1510 1382 1568 942 470 1898 2142 1272 1896 1744 1556 0 1124 1882 1206 1384 1518 1196 1226 1496 3322 3368 3104 3210 4088 3028 2848 3108 828 1786 1330 1040 1574 0 1948 1362 2362 2274 3188 2888 2298 2260 2182 1314 0 1358 1612 1004 790 986 1038 1348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Aspartyl-L-phenylalanine 838 702 804 378 358 654 830 782 536 836 932 782 1332 630 844 0 1070 790 1250 952 0 888 0 572 840 702 646 1118 1214 902 880 1272 6088 4668 3412 4548 5240 5426 582 2904 538 1170 966 830 1078 496 700 0 2012 1674 3008 2120 2388 2568 2746 2166 0 1058 0 320 982 1004 722 0 954 772 1258 1092 952 856 700 750 476 1146 734 1226 884 828 516 464 648 1060 834 980 734 878 780 862 256 750 664 728 1322 686 970 1412 1266 1118 798 704 1322 758 1132 1446 1524 1014 1244 1210 1040 1126 1810 998 674 978 1232 1080 1600 624 906 954 780 850 970 782 L-Carnitine 1146 1252 1286 1124 914 1200 952 1060 958 514 904 780 586 768 868 476 674 586 858 908 620 764 852 462 488 496 538 444 358 430 540 456 3252 3486 4016 3094 4650 3522 3132 2946 1250 950 900 688 766 1294 1196 942 1628 1552 1782 1924 2058 1732 1660 2170 532 720 356 396 592 454 448 722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Dopa 354 234 364 290 338 240 324 406 508 260 222 330 362 884 446 400 0 0 424 0 338 624 0 0 366 0 0 586 0 108 480 0 324 1058 820 676 622 116 940 1208 408 456 576 712 662 538 196 298 324 672 452 392 476 546 590 288 2404 1164 2180 2268 1322 964 3146 3316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Glutamic acid 6572 5732 5086 5454 5938 6890 5370 6246 4190 2942 3494 2822 3518 2348 3126 3874 2988 2536 2828 3386 3030 2438 3196 3208 1914 2462 1728 2608 1588 3262 1944 1646 3028 4076 4914 4592 3750 3434 3144 2998 2698 3288 2330 2528 1312 1986 2030 2176 2564 2034 2540 2408 1896 1818 1606 1866 1568 1950 0 1092 1322 0 2004 1632 1398 1410 1520 2244 1930 1972 338 888 452 1238 1422 1108 1104 1214 544 960 1670 728 1332 1218 1218 1388 692 1302 436 748 822 1052 640 1116 3318 2876 2778 3110 1944 2402 2210 2684 1908 1786 3162 3038 2582 2078 3794 3098 3496 3764 184 2046 2208 2116 1274 894 974 1304 1222 1120 1026 890 L-Glutamine 782 236 738 1158 642 660 916 688 826 764 216 0 592 1230 778 0 900 688 522 988 1006 684 884 914 734 570 266 686 1086 896 872 516 1442 1354 1122 1340 1854 1442 1506 1866 212 616 1402 996 1322 908 1908 1756 1460 1802 2328 148 1902 2070 2100 2210 530 484 326 0 762 0 156 500 832 1762 1434 1572 1028 1134 472 484 128 756 1024 1018 1024 974 502 480 924 178 778 1344 982 926 774 772 578 350 588 742 834 704 1458 2484 844 3364 1892 1832 2596 1874 1800 2022 3134 2516 1644 1698 2508 2354 3256 2822 312 2374 2262 1916 844 854 1032 904 940 804 896 480 L-Histidine 192 484 210 294 124 0 196 0 146 136 196 138 142 164 0 0 0 200 0 510 138 346 0 0 0 118 98 236 0 0 0 0 1922 2034 178 932 2140 134 2112 98 0 1480 184 1194 0 158 1764 1612 492 2564 1924 124 2222 0 2214 1596 124 136 0 106 128 148 132 120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Kynurenine 576 418 318 662 214 868 870 290 800 1114 732 692 538 660 1182 588 712 642 338 626 474 954 718 538 1092 820 818 764 756 564 534 288 2432 2358 3338 1918 2982 2492 2070 2704 884 2658 1452 1898 2828 1442 1410 1754 3190 3524 3320 3286 3680 2822 3656 3542 2384 1582 1864 1504 2056 202 1642 2098 1238 1138 2010 1484 1414 844 1410 1398 1184 2386 2062 2228 1580 1948 890 1180 1250 1806 942 1358 734 1308 1314 1884 1628 1682 1664 2188 1256 1578 11030 8920 8966 9794 3422 2194 3244 3666 3770 5552 5570 5068 3270 3982 4594 3840 7288 7046 1374 3738 8332 6674 2800 1848 2456 2098 2590 1338 2172 1086 L-Leucine 0 24482 25356 24238 22986 0 19600 23216 24838 23040 22930 25162 22134 22822 24672 25772 13160 17310 9832 16250 15302 14100 13634 10310 12340 18408 31926 32878 13164 0 5680 17330 29220 60454 0 34514 48808 21486 51098 45388 10018 30356 22914 22574 0 5034 28880 24404 28784 27172 25214 27514 27956 30036 27996 19816 8792 21592 24772 20700 0 0 0 0 7290 17324 21908 20094 21596 21512 13608 15318 3680 21242 21838 21128 16876 14978 8444 9388 8406 436 18980 12848 14562 14538 16414 16390 12946 12206 13638 23060 20910 19816 0 16134 0 24952 16578 14642 16596 12858 13642 21870 15122 17928 20114 13696 11660 15304 19706 13622 0 21368 28844 25288 22480 24128 15660 20520 21452 23382 30374 4154 L-Norleucine 14866 15210 18092 16618 16698 13892 15048 19824 15152 15548 16804 13308 15562 13848 23614 12788 9534 12080 15534 15110 13610 12358 16834 7604 14234 14512 15768 17102 13638 15152 15572 14694 26936 30212 19018 19102 23586 27048 23652 26436 15194 28930 15990 16910 30282 16508 23548 23586 24756 26274 23334 25872 22732 26968 21448 26266 17744 17764 20666 19594 15914 17796 18488 22586 17376 16264 21280 18452 21054 17318 12224 12142 10304 16652 29608 15654 16942 17500 6642 6338 18080 15578 30586 17186 15702 15742 15298 13636 7330 7530 16136 17172 12884 12424 13496 11382 17634 15438 12748 11042 10598 12516 13392 12020 11194 13436 12212 12048 10594 8468 10370 9078 5926 14154 9640 13448 9086 13262 10668 9576 9532 9718 11628 10958 L-Phenylalanine 77894 88420 74812 79290 80862 75840 73284 78980 91128 91100 85298 86080 75320 73444 81442 85328 57820 57256 67666 64880 74544 61762 70746 61924 89806 96024 98696 102418 92834 93076 86212 92200 184486 190228 171402 186450 171538 173100 172306 164866 91904 185574 173590 167312 220082 157590 229230 201202 228682 229782 222864 234444 213906 248576 250222 258568 180432 194170 202364 215450 207108 208650 214422 220128 16378 12532 15090 16412 17414 16826 15938 15118 10274 9156 15832 17124 13086 12590 12116 14672 18384 22666 10938 18810 9668 8212 10366 11700 25836 27774 15928 14204 14564 17014 48218 35090 42526 42128 15998 14762 15316 15650 10152 15860 19480 22596 17024 18302 16234 16272 24462 26496 5990 17708 21868 23604 15244 13162 16678 16420 15200 13908 15562 11850 L-Proline 1058 700 1254 786 906 988 820 926 654 1360 938 564 1012 624 782 782 736 1184 944 838 810 700 878 660 618 554 852 572 918 670 822 436 1500 1498 1458 2098 1686 1926 1354 1336 666 1106 792 834 1000 948 896 836 1020 912 1040 1124 1192 982 948 0 354 586 310 534 274 282 616 656 1430 1554 1322 1342 1000 0 862 756 364 0 1250 0 0 1210 694 372 948 0 0 764 0 1218 1146 822 0 1044 1206 1096 0 0 0 0 1656 1686 0 1890 1306 1644 1096 1446 1564 0 1244 1112 1658 1984 1758 1778 432 1266 1786 1704 0 146 0 1040 928 0 0 1026 L-Tryptophan 0 0 714 664 754 744 356 396 396 222 442 328 544 422 542 482 854 596 650 640 464 394 384 204 212 246 0 362 358 0 546 332 656 1380 938 1192 1668 2082 1666 1570 638 336 344 428 358 190 0 512 1220 1220 1534 1174 1968 1608 1716 796 260 208 286 284 292 0 162 444 13124 17084 25946 19422 20672 22218 16838 15880 8292 22992 22054 22310 24256 23720 8258 6752 19100 12648 10134 9022 14230 15772 16670 14272 12256 12412 22604 20562 20166 19558 37584 36300 28794 31128 20156 21120 20446 18794 20492 21718 24386 23268 25328 21674 21694 22578 24310 23568 7270 22008 26640 24566 20602 23822 21464 20490 22736 23328 23448 25608 L-Tyrosine 3450 4744 3396 3530 4152 3462 3264 4244 2324 2254 3738 2716 2496 2398 2400 2774 2642 2558 3376 2540 3290 3230 2372 1082 3116 1646 2892 2158 2206 1882 2600 1866 42636 39614 32026 30770 41676 39630 37422 39244 1828 6802 5822 4746 7004 3526 7288 6658 25990 26036 27560 26016 26512 28786 26798 25328 2306 2802 2554 2726 2580 2554 3594 3256 194 13484 19022 17266 17648 20440 9466 10646 0 18762 18658 19152 14946 11150 4806 6768 2872 352 14472 12172 9822 14714 9494 10516 10318 10406 3804 24354 14218 10202 0 0 292 26438 11932 8548 12282 9292 10342 18040 11052 16518 26558 0 0 10878 13338 7712 0 24820 33650 25214 24858 23844 10258 18592 15496 14334 32550 0 L-Valine 1156 1210 816 1482 1026 926 910 1328 878 828 574 1134 1088 1188 748 892 1250 1652 1298 1290 1346 1434 1274 736 1548 2466 1790 1792 1196 2070 2538 1908 1912 1278 1648 1810 2182 1978 1828 1710 732 2500 1332 1292 1668 562 2396 2302 2194 1970 2190 2960 2444 2472 2742 2004 1238 2534 2316 2304 2652 2264 1260 2584 7580 2808 1620 1360 1230 1250 936 1584 660 2596 5310 1658 1894 2482 1836 1552 150 1542 3654 1138 1144 1096 5664 7562 1994 1866 1716 2090 2166 1946 5598 3532 4390 2466 5678 5622 1546 1810 2458 2630 2372 2400 2908 2298 2024 2328 2926 2368 854 2568 12036 6596 2210 2690 2612 1898 1990 2840 4510 12266 Leucinic acid 39448 34722 35768 35404 30100 29736 26354 27788 28186 27754 36872 36392 41222 40336 36876 36396 31668 35938 31142 34738 33254 33438 36332 17646 37146 34906 33570 35112 38532 38424 35202 32808 31302 33180 30080 29952 25118 25468 27812 28130 13624 33390 33886 32470 32004 22134 36674 31328 31898 30720 26924 28720 35354 31970 31476 26972 24332 28772 41014 37670 30424 29512 36192 36922 18536 21866 24950 27462 28276 28992 27170 28456 7926 26698 21620 32768 30376 28550 30790 28128 23458 19028 15640 31186 34326 34194 30720 30530 24424 25454 21934 20322 29698 28778 19390 20110 16926 25952 22088 21448 23652 23066 29576 29906 25068 25256 24034 25972 28718 27630 17170 17108 9274 29236 23810 27654 26522 23258 24204 25116 21472 24142 17448 17182 Linoleic acid 3330 3860 3586 3988 3748 3274 3810 2950 3800 4124 2116 3138 2976 2298 1288 1862 2112 2328 2412 2882 2078 1938 1792 2254 1704 1782 1862 1494 1958 1570 1068 1148 2172 2132 1482 1776 1606 1406 1960 1136 1296 1636 954 1252 1512 1650 714 692 664 618 950 850 1154 972 812 1112 1206 768 1318 1288 716 606 998 758 922 616 1254 858 894 752 292 410 1440 878 1112 664 1550 878 648 668 902 880 1464 1130 1194 770 636 1034 830 1216 1554 1072 1056 1058 1742 1716 1850 1008 898 894 1000 1122 1370 1160 1266 1544 1458 1546 1146 1396 1594 1522 1500 1818 1626 1192 1234 796 1422 1350 1396 1434 1394 1810 m-Coumaric acid 150 55484 46492 50962 50240 304 46554 48988 54486 62296 61270 59038 45354 49148 59218 61518 0 39952 39818 42946 37196 38948 41796 0 42524 28360 550 47204 42666 46886 41820 0 102792 97844 68962 72144 81190 53882 0 0 0 0 450 0 37612 312 55864 47618 0 0 0 0 0 0 0 45578 258 0 0 252 188 0 0 0 0 9064 14492 12728 11676 11394 6852 8806 0 13600 11008 12798 9474 7708 4024 6366 0 0 9922 7530 7304 8034 6806 7024 7042 7126 0 15644 9730 7622 152 0 0 16046 8832 7636 8262 6628 9710 11144 8120 9574 14384 2882 5524 5434 11336 4458 0 16602 19428 14402 15998 16438 5594 10338 10668 10114 20084 0 Maltotetraose 0 450 0 0 0 0 0 1038 0 0 524 0 1100 0 1084 1146 0 0 0 0 0 0 0 0 0 0 0 680 1014 0 0 0 0 0 0 0 0 348 0 960 0 0 0 0 0 0 0 0 1432 1370 668 1184 868 1274 0 0 0 1562 0 0 0 0 0 1072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Mannose 6-phosphate 0 1104 1278 1342 1064 0 996 1312 1712 824 894 826 656 514 1090 716 0 772 858 1070 748 808 796 0 684 0 974 754 572 0 0 0 1718 1206 2066 2140 2132 0 0 0 0 814 802 1254 0 0 0 600 1806 1932 1652 1836 2254 2554 0 0 0 738 708 550 724 672 652 680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Medroxyprogesterone 22798 21408 25766 28078 33616 38576 30342 34734 28390 26338 7262 8662 22184 18714 6386 6552 13462 19476 11302 16028 16984 17768 8252 15148 17732 15096 6856 7084 14158 16316 15766 14346 10192 12116 8900 9392 12706 16690 6322 6118 10432 5518 12544 10820 4822 6604 12208 15036 15234 13040 7146 9974 8062 8852 6054 8254 9212 11770 5114 5300 8940 12240 5138 4604 5942 11956 6050 7644 7082 7370 0 0 7316 7240 3752 9810 5302 5884 9262 8876 6426 9450 4054 7872 13560 14480 10196 10246 11676 15016 6578 8880 13530 24782 7578 9780 7256 18408 19550 15798 17808 18312 13790 15972 19056 20330 12122 13576 14234 16394 21850 19110 12176 7188 18614 16024 18882 15404 18336 19472 23160 21248 20750 25628 Melatonin 2908 3460 3206 3230 2104 2674 3690 2490 2632 3126 4454 4254 3558 3648 3664 3876 4290 4204 3126 4156 4012 3650 4072 1462 5130 3970 4530 4014 3530 4784 3138 3098 3284 3428 2778 2108 2748 2768 2330 2588 1390 3532 4170 3616 2902 2450 3406 3210 3072 3528 3288 4064 2850 5002 3320 3004 2522 3248 3860 3964 3716 4114 4098 5206 12886 5778 12548 9176 11168 9910 10144 12712 3466 11852 11560 11440 11628 10816 7080 9678 10320 9646 10968 10820 13102 12888 10586 11552 7518 8158 10852 9448 14962 12490 9872 9094 10430 11416 10122 8714 9306 9362 16744 14604 15394 11842 10300 12558 12462 13482 9010 8790 3410 12980 12706 12946 13876 10918 11354 13420 12826 12468 9962 11110 Mesoporphyrin IX 1102 1024 1358 1322 1142 804 906 1330 1324 1034 1186 1574 1050 958 1430 1856 1388 1178 1736 1238 1372 1030 1266 1196 1388 1122 1124 1208 1060 1106 1048 1206 0 1008 1096 1238 1066 1176 1064 1092 648 1584 1284 1614 1420 708 1184 1006 1536 932 836 322 1124 1056 552 1610 1164 1288 1038 1586 1436 894 1602 998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methyl propenyl ketone 404 442 162 376 398 202 550 258 492 110 2516 0 576 674 3342 2212 846 530 654 588 0 258 1694 582 650 506 1960 1980 1178 606 526 690 1448 770 548 1052 224 462 1738 696 1274 2112 578 1038 1926 866 582 0 640 406 968 712 1566 966 1534 630 666 352 954 1156 242 286 1398 876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Mevalonic acid 1366 708 700 680 732 1658 462 574 1094 810 896 1372 1208 1178 1248 784 1324 998 642 1056 1722 998 1378 0 1138 2028 1878 1342 2112 1170 1990 1760 962 916 454 312 526 628 702 596 220 986 1504 1308 820 1064 908 962 750 1298 348 544 626 710 568 492 1350 1150 1390 1622 616 1648 2202 2426 3032 3900 4238 4894 4304 4098 4460 4758 1904 5142 6470 5264 3492 4612 4054 4268 3434 8652 3622 4118 4730 4750 5742 7606 5020 4704 5046 4646 4808 5828 3924 2858 5046 3896 4282 6198 4576 4818 5080 3602 3818 4372 5708 3378 4202 4268 3146 3350 0 2830 4140 4426 4668 4466 4196 4920 5690 4064 4870 2134 Myristic acid 2474 2690 2072 3160 2048 1640 1902 1884 2178 2144 3138 3248 1688 2772 2490 2808 2840 2374 2722 1696 2004 1762 2562 2734 2372 2346 2738 3044 2334 2098 1980 1678 2060 2626 2088 2754 1804 2018 2556 2936 2564 2574 2462 1892 1788 2558 1628 1462 1806 1576 1822 1662 1482 1730 1600 1574 2054 1644 2020 2776 1216 1252 2004 2388 1420 482 1638 1834 1878 1058 0 132 1660 1408 2174 532 1522 1740 652 544 1158 696 3540 1098 644 780 980 898 402 468 1992 1350 974 454 1066 1430 2390 562 1158 1468 770 810 1460 1332 984 784 1358 1024 1068 814 1052 730 856 1948 878 814 690 658 948 978 652 538 984 712 N-Acetyl-D-glucosamine 1212 2562 4774 5270 2424 1972 3310 3364 1854 1306 1224 1246 832 1360 1792 1988 2142 2870 1908 3104 3670 2864 3710 794 1262 1230 1092 1528 1050 1484 1834 2304 8386 10628 8586 9414 12488 6060 17360 21098 2288 3550 7186 4242 3824 2282 3224 4410 6170 6666 4138 7904 4168 7846 6870 4700 1598 2338 2398 4472 2554 2948 2980 2832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-L-alanine 4126 6442 6532 8042 5700 4626 5918 5794 5896 6496 4954 5624 5712 5724 4412 5284 5418 5716 5300 4610 5812 6218 4574 3542 5578 4814 5560 5170 4142 5120 6076 7474 5360 4630 4704 5106 5054 4316 4704 4602 2912 4652 5362 4846 3936 2772 3722 4974 4886 4728 3900 4060 3560 3566 3344 3924 3310 4522 3420 3660 4412 4066 3448 3812 4100 2172 3122 3788 3942 4414 254 434 4252 3660 4734 3030 4380 3110 2952 2954 3190 3776 3724 3824 3162 3574 4044 4192 4124 3274 4918 3502 3280 2782 3854 4140 4606 3048 4766 4054 2692 2868 4444 3120 2720 2272 3210 3490 3694 3252 2552 3072 3216 4144 3944 3798 2208 1830 2382 2188 2328 2722 3200 2964 N-Acetyl-L-phenylalanine 646 678 430 560 548 440 550 386 692 640 668 798 282 586 498 576 894 780 436 450 682 640 970 282 824 818 784 1372 1462 962 1324 910 5394 7668 4684 5806 6598 8588 6000 7376 4668 12092 7724 5786 10116 5946 6812 7302 6946 5218 5534 5996 8150 6986 5806 5838 2226 3104 3282 1816 2014 1908 2688 2540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylneuraminic acid 0 0 134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140 0 0 0 0 0 0 0 0 0 0 0 0 0 1040 84 0 514 0 1188 1048 2166 3364 1320 1482 1266 1648 1724 1624 1922 1758 2306 2098 1192 1254 2270 2178 1306 1608 2584 1904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylputrescine 3078 2702 2552 2794 1960 2538 2738 2404 2220 2202 4000 3000 3772 3208 4944 3612 2688 3136 3182 3078 2536 2048 2934 1750 3486 3118 3984 4414 3128 3072 2684 3090 2582 2060 2976 1390 2152 2258 1904 1658 1750 3574 2474 2044 3160 2202 2536 2608 1502 1640 2458 2012 2416 2550 2390 2190 1996 1886 0 2810 976 1652 2878 1776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylserotonin 0 0 1024 844 790 986 1462 1034 856 0 2546 0 1342 1196 2566 0 1616 0 0 1240 1210 1238 0 924 0 1070 0 794 1464 1476 724 998 750 890 1168 1084 864 828 936 976 718 1832 942 836 0 1390 406 1218 826 904 696 740 776 868 1136 1156 1190 986 2152 1768 0 676 1442 2274 1598 752 0 1092 1092 1292 984 608 860 902 0 1426 0 0 1422 668 976 1098 0 1336 0 1126 0 0 902 0 0 0 870 842 1400 1144 978 922 1102 1050 770 576 500 1124 1186 1198 710 1140 610 740 822 750 828 786 782 930 1030 0 558 848 726 1252 772 1094 N6-Acetyl-L-lysine 364 576 570 1054 508 426 426 0 102 604 378 738 432 504 738 546 662 894 0 414 542 638 438 0 504 752 298 620 396 210 476 802 3980 3890 4982 4214 3916 4980 0 0 382 652 0 1138 882 528 776 674 0 140 994 0 0 828 650 1402 644 112 438 0 606 0 524 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH 0 1764 1026 1346 1212 0 1622 1810 0 2098 2936 2116 2082 1748 0 2314 1190 668 898 774 572 956 1084 0 1674 1420 732 1012 788 674 528 0 5120 5508 0 9468 18218 18758 10872 14076 130 4058 3090 3646 5280 0 11048 9844 0 2956 7774 9496 0 0 0 7912 0 1320 0 1418 1068 1048 1476 1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide 9150 0 9832 12018 0 11244 13712 0 0 0 0 152 22770 15670 0 13428 17364 21766 0 0 19198 25418 0 9474 0 18112 0 21180 20978 0 19866 18702 90934 0 0 73330 52978 25570 20140 13874 48576 74572 15256 67864 38918 23628 34360 28648 39076 32594 0 53810 15190 64288 43788 19282 11106 27578 27536 48152 40732 41518 42370 47620 19604 28224 33524 33252 36066 35468 22548 22212 11620 27634 26090 37370 27600 24314 11446 10422 23416 16916 16394 19646 26982 29268 20756 20052 18958 16930 27788 24462 26364 24998 23194 24628 24304 30500 24486 23484 30722 29350 30972 28970 37084 37980 30310 31460 23800 21874 22884 20494 300 6950 14388 16666 12632 12868 14686 11956 10782 13000 15078 18046 Nicotinuric acid 0 1746 112 0 2090 0 0 1624 0 1550 1230 0 0 1570 1770 1938 0 1610 0 620 1516 1376 1288 0 0 266 0 892 608 1142 0 0 0 0 0 0 0 550 148 0 0 0 0 0 224 0 1172 0 0 0 1246 0 1322 0 1300 0 0 0 0 0 0 0 0 0 408 994 1612 1428 1976 1692 1270 1298 0 1790 1476 1118 1708 1802 1250 1184 1000 0 1808 1430 1798 1506 1180 1428 848 1034 1542 1334 1484 1598 0 1514 0 1774 926 1172 1338 1422 1220 1432 1528 1480 1630 608 1304 1890 1896 1492 0 1438 1446 1644 1080 1432 1630 1084 1288 1492 1220 168 Norepinephrine 134 3298 3876 4246 3088 130 0 0 0 2256 0 2458 0 1946 2110 1926 244 1088 1518 1238 1948 2298 2436 0 1232 234 216 708 2094 2438 1742 0 324 0 3022 2640 204 3254 498 194 0 136 252 192 2292 0 0 0 392 164 0 204 234 314 0 1614 0 184 0 0 230 184 164 172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Normetanephrine 21980 21526 19672 21854 22836 20218 22450 23970 35454 42476 36996 38464 35208 37884 36254 40954 17464 19120 19322 18584 20096 18012 16604 8654 36246 40190 40574 32820 33358 31970 29720 30718 19060 17882 17566 15334 17596 15778 17538 14434 5694 17190 9680 11000 14364 6260 13696 13300 7420 6206 8822 10086 8242 8974 9406 7858 16884 10414 8634 9092 15472 12950 11044 10932 212 796 244 548 542 638 1726 2378 766 2086 2688 2928 2432 3206 904 866 302 788 0 388 352 578 1386 1462 4144 3162 2676 2650 2766 2872 466 658 430 658 114 318 1942 2710 2570 1602 3598 2578 1976 2028 370 556 638 826 0 812 192 594 1858 1374 2434 1408 1458 1866 1284 1292 Nutriacholic acid 1332 1096 1278 1270 966 1260 996 912 1036 1024 2072 1490 1048 910 1902 1588 918 832 1526 0 0 1000 1672 0 1166 1146 630 1610 1584 1022 1082 0 1180 1268 1362 0 0 0 1566 2534 0 0 0 4466 1508 6330 3404 2736 2188 10666 4970 2412 2356 2752 2682 6694 8130 6734 6416 4888 2748 3870 2822 5936 208 1052 3242 3090 6070 626 6904 4802 3308 2382 444 5640 4732 2076 14512 1168 5120 3350 1946 2204 2152 16658 1710 3126 1522 1400 1072 1752 1806 1172 1574 1082 1446 2310 3636 3184 9406 1280 1756 1504 1920 2478 2632 1086 1764 2688 4584 2650 2040 2132 1556 1766 4270 726 1668 2008 1432 1396 1004 1266 o-Cresol 212 10870 9014 11028 8902 184 9686 9648 11676 12732 15034 10334 10106 10606 12620 13436 0 7662 7700 8322 9178 8514 8866 0 8640 10556 0 11360 8504 9250 9642 128 23190 19678 14632 14650 17720 18166 0 264 0 14854 138 170 20576 170 250 11694 248 156 0 236 116 284 272 10106 456 154 158 184 140 234 0 224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 o-Tyrosine 980 846 754 1166 1166 802 1366 1076 1066 1434 1318 2556 1532 1218 2786 1016 1110 830 1062 1566 1730 1160 2336 0 1512 1520 1858 2178 2476 1596 2092 1390 2970 2992 3964 3116 3916 2994 3374 3010 1048 2838 3454 3970 2784 198 3960 4340 3992 3544 3978 3452 4178 4798 2972 2964 0 0 6616 0 2312 0 0 4428 726 1090 1168 1054 1136 978 546 702 318 1284 680 1130 0 694 492 558 1326 800 542 868 1008 820 902 964 780 724 1030 1362 766 968 2094 2178 1668 1612 1214 1554 1300 1454 1458 1284 1602 1504 1364 1344 1016 1662 1734 1776 278 1234 1272 1286 908 978 860 966 664 786 876 616 Oleanolic acid 374 398 478 440 992 3240 0 3118 2950 3132 322 1106 1722 0 294 1060 4430 3134 1572 1448 3432 4766 1658 1884 2616 1492 884 1000 2926 1536 1610 1176 520 566 808 1018 876 1520 1264 1124 2272 1044 1224 1270 816 1834 1622 2950 1280 1304 1470 2402 1866 1362 602 782 1576 1314 848 794 1780 1084 880 592 1058 2290 1232 724 414 288 0 1514 0 792 296 1150 622 408 780 1310 0 0 634 1016 1438 870 1018 1116 0 3072 824 796 0 1016 636 1010 604 0 0 826 424 746 962 1052 338 424 270 0 344 944 824 542 0 518 946 1104 706 678 0 0 0 0 296 632 Oxypurinol 1500 1326 1360 868 1168 1894 926 1068 2164 2382 1700 1576 1556 1142 1788 1408 682 928 1444 1012 932 484 1020 652 854 1300 1212 1452 942 1116 1076 1376 24684 24896 32110 28560 21350 28864 26168 24342 772 1822 2140 2472 1636 0 2236 1340 5644 5668 5686 5916 6038 9030 8096 10708 0 1138 834 940 1538 1418 1106 1086 3616 5068 5214 5176 5230 5528 3232 2300 1990 3404 3702 4228 4342 4062 1958 1942 4442 3432 1638 2650 3042 3184 2000 2454 2392 2576 2536 3534 2298 3496 18390 14250 12014 13330 7668 8534 11202 11092 9334 10406 12926 12762 6958 9090 6258 5256 7600 8620 104 5264 5510 5474 2026 2520 3016 3092 1996 1844 1950 2466 p-Octopamine 2560 3360 2490 2206 2278 1928 3158 2390 2162 2342 2448 2582 2828 2644 2626 2472 3704 2880 3466 4030 3036 2840 2854 1392 3506 5072 3936 4516 4774 4530 3798 3526 2942 3670 2044 2176 2574 3340 3026 3988 1498 3296 3198 3088 2784 1652 3164 3270 3714 3042 2612 2878 3280 2876 3642 2606 2930 4178 3422 3618 3338 2602 2866 2190 3300 1296 2524 2642 1866 2150 2686 2300 986 2578 1856 2252 2824 3130 2462 2010 2032 1580 1992 2680 2950 2242 2828 3120 1730 2164 2604 1810 2698 3118 1684 2024 1688 2372 1248 1962 2870 1418 2596 2178 1940 2270 2050 2186 2292 2516 1780 2024 1008 2766 3122 2822 2714 3264 2782 2452 2502 3328 2374 2564 Pantothenic acid 173890 175084 169384 171066 187064 178094 176802 177598 303586 293870 297936 304016 285690 296862 268930 277914 153618 155516 173284 165318 152894 144586 159448 87896 326756 346046 313934 331734 291434 265798 306630 295160 169906 167748 154032 161984 176638 187316 179972 173130 73062 216344 148224 136966 193200 87314 186436 186928 111118 108096 131520 138282 120950 128444 126232 120562 180982 138618 123526 138248 193098 192464 133500 156816 4988 5720 2566 6498 5158 6008 25464 30112 9824 42160 41468 42912 39262 40160 7716 7790 9056 5688 4346 6880 6754 8006 21418 20800 47066 32136 34534 32838 40274 39110 5514 7436 5200 7782 4264 4300 25012 25596 23592 26926 34208 37878 31950 29386 5190 4158 7170 6268 2348 6840 5244 6482 19970 18298 19604 21526 20464 18066 15622 17102 PC(16:0/16:0) 3682 0 836 564 0 0 0 0 0 0 482 0 3308 3328 1764 1744 2226 1692 1782 1860 0 9552 24122 4950 13414 11502 6630 5056 6714 9218 11456 10296 12452 9122 5922 12322 20748 17228 9352 6842 7398 4628 4780 3166 3788 5258 5934 11346 10030 13004 13776 11442 9154 7830 5786 10434 12164 11940 9484 6066 7624 20992 16870 17242 22282 46740 31572 31524 27382 19662 27970 21214 16864 20054 11320 21026 16062 16894 16000 0 0 20940 12618 24746 27986 23636 16374 12534 21838 0 13704 12260 28638 32370 4310 19776 16118 29150 25424 36120 33866 28406 16162 5186 31130 29158 35896 27556 26640 33622 24622 19968 25522 25704 32736 26022 0 14990 0 13456 13852 26110 26688 0 PC(18:1(9Z)/18:1(9Z)) 44180 42542 39750 33962 33116 24068 14976 10662 6366 3812 436 502 498 480 142 136 688 1604 0 2086 1916 0 662 988 0 1526 1152 1618 4388 13478 24340 16256 8764 8896 6924 16888 28312 41502 11960 8672 12674 7822 31970 32214 5382 8814 16224 10996 8686 13194 11132 9100 6966 6292 6804 15212 11168 8242 3544 5654 9598 0 2094 4490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Perillic acid 5448 5808 5464 6548 5104 5520 5208 5888 5680 5368 5518 5266 5580 5924 5032 6528 5278 5970 5878 5678 6458 5208 5288 5580 5240 5200 5078 5466 5418 5756 5318 5544 5542 7054 5986 5718 5216 6056 5346 5416 6226 5468 5470 6180 5386 6508 4564 5384 5700 4840 5310 4836 5450 5744 5374 5122 5370 5160 4422 7614 5218 5740 5260 5400 6176 5360 5770 6836 6170 6618 0 214 6180 6490 130 5058 5842 5632 5858 5740 6096 5818 156 5414 5370 5102 5598 5322 5384 5402 5250 6710 5936 4076 6100 5752 5296 4574 5132 5200 5204 5834 5290 5404 5542 5346 5324 5686 5672 5364 6150 5066 5160 5632 5862 5692 5724 6092 4992 5844 5406 5278 5020 5486 Phenol 1374 2042 1472 1488 1610 1814 1436 1864 1822 2180 1684 1806 1300 1562 2220 1562 1594 1638 2118 1436 1466 1930 1950 1524 1504 1414 1978 2160 1760 1634 1238 1454 1608 1660 1626 1544 2970 1994 1216 1498 1472 2224 1406 1594 1996 1748 1320 1274 1686 1514 2158 1658 1402 1472 2132 1722 1746 1356 2286 1732 1780 1720 1490 1966 19854 23996 25248 24074 23254 24300 26470 25180 19234 40256 22326 24940 33010 26394 1800 1842 32262 20724 19230 20642 29988 37844 34502 37610 17624 13592 28170 24672 33602 32592 24702 23926 20606 28062 26338 33504 24704 27076 40048 34896 32216 31308 26748 30606 29414 33870 26062 29316 7616 21572 30944 30826 32948 39444 44262 31872 39080 33006 42564 41934 Phenylacetaldehyde 35390 36158 38010 35152 35002 35716 37512 36934 34286 37436 38252 37102 37090 36180 38186 36828 37204 34538 35784 38210 33122 31692 37288 34736 36824 32472 39032 37570 39230 34522 32678 32942 36910 32916 39222 37246 35734 34384 35896 35612 36732 37116 37358 33328 39362 35944 33452 31360 35416 35996 37292 39334 38990 35600 38150 36050 35630 34522 36840 37326 32058 32376 38344 36924 33484 28604 35328 32394 31190 32226 0 0 34624 34174 32110 28784 36520 33842 31692 29890 33982 34546 32428 31900 30166 30538 27900 29678 30226 29110 32702 32992 29146 27666 33818 34288 29196 29208 31722 29594 29906 29096 35596 32628 33016 30314 30858 36636 31296 31444 30290 29550 30636 33496 28918 30452 32038 31172 31298 30278 27964 29644 29236 30048 Phenylacetic acid 2522 2640 2534 2830 2468 2548 2862 1926 3220 2190 3946 3786 2814 2300 4818 4260 2272 2052 0 1700 1818 2346 2640 3174 2264 2464 3018 3304 2680 2018 2374 3222 2810 2454 2336 2348 2684 1882 2852 2724 2224 3946 3212 2600 3686 3336 1926 1930 1638 2260 2528 2134 2922 2708 3284 3066 2524 2560 3386 3452 1670 1934 4378 3406 27888 5358 21448 16480 25546 19016 310 706 19108 19082 35504 7892 21342 17216 11206 10282 16518 12640 35594 13188 14026 10852 28028 23966 10090 9030 21702 20706 12300 7160 26728 23280 35554 9530 27370 28332 7470 6754 18240 22856 7150 8008 16922 17742 19606 17014 13062 10196 13682 22298 27132 27354 7836 7630 7700 7584 6472 7110 22380 19256 Phenylpropanolamine 3256 2934 2694 2250 1862 1996 2604 2154 3020 2704 2766 3458 2758 2866 3494 3128 3894 3408 2558 3244 3770 3130 2350 1486 2884 3612 3672 2482 3588 3566 2942 2752 2928 3148 2754 2212 2440 2536 2624 2730 1804 3516 2530 3352 3526 1872 2940 3902 4366 3736 3240 2144 2664 3354 2908 3268 2884 2578 3006 3080 2612 3196 3262 2726 2122 1666 2676 2496 1840 1888 2184 1874 1072 2628 2412 3346 3066 2228 1398 2138 2428 1214 2230 2010 2894 2076 2596 2702 1104 2296 2426 2450 2964 2436 1966 2148 2442 2430 1732 1556 1524 2678 3190 3372 2816 2062 2722 2538 3092 2948 1942 2598 1108 3678 3372 3002 3096 2830 2702 3130 3526 3118 2286 2556 Phosphoric acid 1106 1440 712 736 736 758 596 718 372 706 1454 1006 684 748 3028 1174 802 1154 668 1040 708 344 1272 1098 816 964 904 1160 766 692 584 748 1522 1732 1694 2050 566 980 560 498 1092 1880 1004 1002 2648 1286 632 1162 854 700 846 780 936 1576 520 646 558 408 1238 1870 532 886 1444 1724 3276 684 1442 1028 1068 816 488 534 768 730 2026 1158 1300 1190 890 1378 896 746 3040 1078 632 846 524 566 838 904 1278 904 728 784 650 1022 1432 1056 774 522 510 448 122 428 608 584 1226 998 892 534 656 610 884 1152 406 414 504 540 330 824 544 490 368 674 Phosphorylcholine 1902 1960 1638 2344 1350 1686 1868 2202 1962 2380 2112 2306 1264 1764 2938 1980 1598 1638 1872 1410 2060 1268 1884 1424 1920 2396 1292 2126 1470 1358 1394 1538 1630 1208 1960 1884 1528 1700 1688 1872 1600 2378 1572 1482 1532 2102 1826 1252 1424 1522 1796 2024 1218 1420 1780 1332 1414 1470 1908 1708 1116 1314 1672 1320 2928 398 3390 2526 2512 2148 394 370 1990 3524 5038 526 3626 2720 730 1174 3048 1646 5158 788 1094 1836 1524 1254 836 1072 2656 1740 1302 718 3006 1246 3334 436 716 1800 1376 1634 1616 1034 796 952 1688 790 1468 1270 910 1674 1440 2028 1498 1564 1268 1148 1396 1274 906 1096 1296 1058 Picolinic acid 810 7832 9088 7094 6194 674 1124 2594 1368 2516 2166 6278 1286 3800 2284 2236 2160 4940 2442 2118 4108 5238 4300 1558 1368 1310 2528 1922 3318 2052 2414 1298 42118 62544 9352 21038 34862 4844 47884 62890 5346 5754 32138 6022 2000 3652 2064 1920 22742 14868 2574 18978 3572 21570 13366 2988 2752 3596 4000 6886 8284 6050 5360 6382 1638 5268 4672 4364 3384 3854 2240 1962 934 3934 2564 1652 1604 2696 2300 2628 2210 1334 4600 4440 3954 4734 2392 3298 2578 2404 236 1946 1182 1180 11540 37072 11910 45408 8468 9920 7670 5732 29626 26296 6624 9996 10772 3396 4148 5558 16818 13966 244 32740 0 60464 14256 24062 2760 3884 14000 11658 25944 210 Pregnenolone 20212 19236 19834 19698 17156 17076 18746 16884 17760 17224 25362 24432 20284 20522 24052 22152 18900 18740 20664 18606 17030 17852 23650 18818 18508 19166 22686 22142 20772 19096 17106 16798 20378 19490 21320 20738 18158 16596 23086 22344 20336 23448 17598 18910 22876 18448 13228 14172 16296 14334 19110 19536 21594 20532 22222 18628 15230 14098 20762 16954 14300 15102 20134 17294 25084 9504 22328 22278 21148 21792 0 372 22738 22684 24026 15734 22966 21944 18520 17520 21682 20282 22988 21414 17816 16488 16890 16392 16650 15570 20492 19718 16234 10130 22544 21456 23778 14860 15892 15148 17038 14856 19576 18186 17486 16638 20298 19600 14846 14408 12568 12784 15260 19332 14838 13506 14134 13560 15352 14554 14676 15020 14924 14634 Pregnenolone sulfate 3978 2998 5792 4714 0 2182 3264 4130 2668 2176 8610 5568 3052 3254 5834 6426 3674 3204 4710 3154 2172 3286 6930 2826 2552 3014 5034 5092 1850 0 3066 2882 2718 2486 3644 2824 2372 2044 7162 5844 1846 2782 3062 2204 2934 2594 1166 0 2924 2716 4300 2156 3446 2514 3254 1972 1714 1724 4440 3170 1440 1566 7484 6344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Propanal 1644 1712 2012 1662 1776 1284 1238 1450 1356 1628 2096 1976 1528 1794 1912 1898 1490 0 1634 1596 1536 1838 1852 1332 1440 1468 1500 222 1546 1582 1682 1394 1872 2008 1982 1746 1830 1662 1624 1922 1756 1762 1952 1436 2028 1954 1194 1590 1456 1310 1952 1518 1832 1372 1858 1696 1454 1428 1648 170 1868 1646 1766 1310 1526 496 1158 1146 1164 1540 1142 1422 828 1450 1000 1280 1346 1302 1370 1362 1074 810 1510 1246 1198 1330 0 414 1290 1028 1282 1198 352 1200 1266 0 1260 874 464 404 1196 950 1158 1402 916 1216 1234 1256 398 1082 910 992 236 1404 1178 268 1134 1410 1442 1320 0 364 0 264 Propionic acid 2442 2814 2400 1570 1586 1662 1412 1400 2508 1738 5978 2960 3476 1386 6986 4734 1742 2002 2024 2718 1882 2262 4874 3118 2270 2800 3880 5252 2404 2378 2300 2530 418 464 548 478 674 834 296 0 750 0 354 562 944 670 332 462 756 528 604 244 508 576 758 814 1762 1516 5412 3940 1526 1344 5902 4548 287708 344982 280308 317074 344486 326980 312982 322814 270014 417986 318406 336254 353918 359492 199786 197898 340098 280616 288008 309280 426094 403724 370482 372310 205172 206738 321384 339034 341982 313344 320302 315274 252192 296628 343978 312920 329456 348550 384000 390436 342940 355878 328172 289638 393924 390152 322720 288240 118612 303062 371382 355500 346488 342564 352632 377612 367756 333448 388346 373088 Pyridine 17842 12086 12682 13784 13658 17118 14692 15840 11390 11204 11170 8228 8984 6170 10926 8638 9884 8604 10788 6904 6930 7732 9244 3062 5800 6872 6770 7672 5544 4782 4454 6542 17106 15238 16020 17214 22262 22028 14800 13140 4142 8506 5326 5564 11012 8774 15278 13388 16644 21360 22356 22660 15430 20832 21440 17506 14252 6626 6386 4766 4574 4278 6196 5080 3930 2274 1872 2012 1704 1948 1274 1090 1668 1864 2680 1336 2964 2034 1296 1788 3210 142 1804 1476 2412 1668 1342 2160 1366 1066 2178 1772 1252 1860 6838 3896 0 3222 3164 4450 2270 2992 2672 3164 3636 3320 3458 5246 3020 2138 3012 3642 0 3554 2118 2962 1500 1686 1416 1792 2358 2478 1986 0 Pyridoxal 5'-phosphate 658 3332 2572 2730 3046 714 3434 2810 2426 3706 3578 2820 2884 3130 2852 3382 1594 3102 3060 2626 2164 2500 2404 438 1678 1184 1826 1684 1982 2502 1800 1428 4082 4194 2848 3298 3926 1562 4196 3584 1154 3296 2600 2096 1150 988 2404 1280 2406 1780 882 1460 970 1746 2546 536 694 1080 1530 1124 1656 1502 1966 2308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 190 0 0 0 170 100 0 0 194 142 142 144 208 132 0 0 1148 2396 2134 1606 1770 1358 2938 2260 1358 1400 2366 2708 1780 1990 1872 1394 1786 1664 1600 1556 1904 1868 2180 3030 0 216 146 0 486 0 0 178 114 204 172 188 148 230 210 0 296 0 102 192 220 152 118 256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyrocatechol 3100 3172 3380 3786 3140 2066 2254 2324 2862 3214 7614 6680 2268 2920 8004 7604 4144 3352 3446 3546 1978 2292 6186 5270 3660 3480 4822 5250 3962 2452 3170 2906 5206 3254 3982 2740 2754 3590 4876 4662 3584 7150 4222 3808 6696 4366 1856 1346 1732 2604 3184 2232 3280 3884 6432 2626 3130 2232 5946 5084 2126 1304 6742 5948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyroglutamic acid 115324 114686 108646 121804 53852 58368 45078 48194 174962 171234 197566 208036 196364 211024 202612 212730 201600 201064 103712 109542 123206 111726 151384 87168 203724 194482 243918 247916 223438 236024 172796 158810 139828 139844 73570 80230 25630 27210 29028 24200 97636 223520 192202 194004 204368 127568 60408 54666 77022 76842 27138 26326 68072 62460 28258 32256 72216 89394 222708 235652 97674 101588 282200 301044 69128 461560 483736 489868 492132 514682 383228 391652 10338 450596 390036 444632 408158 406164 303186 299912 207160 15340 400192 437342 525558 528210 424570 439008 326990 320782 361572 396376 411718 400598 22062 402386 8206 442902 322136 329396 426228 416558 416058 419018 471894 486648 425336 152318 418440 448624 496710 468348 22066 448234 498880 477404 398786 413546 427066 395606 403620 420608 395978 19984 Pyruvaldehyde 15814 15242 17216 14666 13994 12550 12590 12324 15258 15018 15434 16286 15986 16784 14166 18304 15308 17804 14148 16404 15150 15542 15750 10852 19056 18060 14708 15950 16870 16120 14028 14526 14892 18292 15910 17032 12812 13584 14132 15936 6108 14562 18296 17354 16830 11110 13130 13968 13414 14104 14510 14228 18094 16274 14122 12840 10944 11664 15802 15720 10196 7820 14628 14222 25984 8072 12956 15582 14500 14278 12140 14542 6490 16384 17868 14894 15380 16060 16106 19044 15648 11902 15978 16800 15074 15348 13580 12294 15068 18092 12306 13810 17744 17692 15982 15338 13214 13656 13834 14258 12092 14090 13294 15534 15938 16688 14976 14070 14956 17106 11046 11788 6754 13608 14894 14602 13278 14570 12606 12552 12456 14084 10420 10776 Quinone 872 650 1084 922 934 566 956 542 778 814 2404 1768 636 640 2306 1240 1718 1424 682 2002 760 958 1606 1062 980 1098 2024 888 854 766 856 1110 1182 1042 1030 1168 1152 1036 1042 1224 1150 1254 814 990 1980 1194 608 708 1652 698 1128 894 1224 862 1610 732 848 972 1062 1142 492 524 856 1142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine 0 19494 20210 20436 18878 0 16790 18770 10898 10832 14016 10848 7862 9600 11016 11768 0 9242 7752 7956 10570 9212 9054 0 5198 3084 6424 6550 5462 3644 4586 0 19842 21646 14050 13006 22944 17312 19160 17406 1134 11660 12106 9882 13566 0 10956 12788 27348 23234 26550 25958 26728 25736 31052 24686 0 4966 5328 6406 6182 5878 5576 6120 22368 36804 40972 36254 40092 38452 26654 25554 12744 39286 33152 41340 41464 36622 16722 17816 31038 360 25524 29398 31088 30178 31790 32004 20550 21402 34368 41248 36930 33198 18338 74670 950 70468 57416 56948 49078 44700 53530 60988 71366 70092 76500 58720 63126 60742 66898 65424 800 79720 95076 82278 47716 46776 38486 38226 31094 34682 50762 29298 Saccharopine 1092 886 1440 1174 1156 1188 1248 1554 1024 948 964 1138 1106 784 1646 1806 1674 876 1644 1174 1506 1324 1228 1046 1260 1174 1050 1186 1106 1496 1802 2030 1004 1132 1412 1428 1798 1620 2276 1812 670 1244 1326 1446 1672 420 1454 1840 1096 1536 1344 1902 1632 1348 1654 1618 1792 1276 414 1082 1338 1396 1560 1610 3882 3336 1422 1068 1146 1060 1558 2314 0 9174 1488 1584 2770 2562 1828 2108 1800 1332 2088 1882 8934 8818 11730 10548 1988 2006 2074 1874 2124 2252 3184 5386 3030 2366 12428 11022 2604 2824 10248 9354 2558 2368 2982 3268 13608 12752 2668 3258 620 2690 10602 12798 3086 2536 2454 3420 2590 2816 10798 636 Sebacic acid 27408 28084 28242 24776 15978 0 21498 0 23628 16978 28798 23146 24650 31610 25012 24042 25204 25420 20840 22014 20758 20834 30374 12674 33312 30668 21708 24248 26690 27118 24466 21484 23896 29876 29326 25892 17684 19326 20756 21508 5492 20310 23708 21494 20614 11858 19264 17224 16972 19812 18002 17754 25802 25886 14442 19518 0 19728 21726 31840 14908 14426 20014 25320 18134 14190 18002 18066 18266 17310 14416 15694 4684 23174 19984 15888 16854 16282 19430 19204 14920 14890 20486 22354 20052 21486 19962 20406 17200 18628 15512 15022 20984 22924 18346 15760 13000 16080 16888 16596 15964 17474 17394 26526 20740 21540 18972 17990 19538 22452 13168 16512 6284 21412 20716 20052 17942 26472 14966 17382 14836 18842 13930 13256 Senecioic acid 878 1136 862 1098 1100 608 942 568 858 1282 1630 2350 542 1106 1594 1816 1358 668 1198 718 478 596 2102 1008 1210 808 1780 1814 850 880 870 456 846 658 968 826 958 474 716 494 1012 1158 608 588 794 736 250 0 266 254 420 502 640 410 338 206 498 116 484 398 238 432 842 394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine 129982 73712 81346 78052 95488 137706 73502 74956 75026 76200 80990 71148 96274 61816 72712 70794 93838 48938 49322 40442 41484 49716 55236 63678 56870 66998 40322 38202 31432 57708 56134 52432 59072 89708 12146 9942 25024 25216 33888 24592 6656 22318 6662 30376 86620 14660 47028 140548 118560 171734 210054 13574 33036 24614 25598 56352 187270 25366 38582 4338 7456 7696 11556 2516 0 278 992 752 0 1068 562 502 544 756 440 340 536 920 522 550 1490 784 726 372 0 924 0 742 268 338 1072 0 0 1124 1304 1156 752 1548 1146 0 1024 944 1220 1082 998 1146 1024 962 1030 944 1074 1698 508 884 1234 1148 860 960 1668 750 638 766 858 782 Sphinganine 1730 2528 0 0 1502 1528 1654 1942 0 184 0 230 10878 18052 28924 31148 13554 0 0 0 380 0 224 0 0 0 124 176 310 438 716 634 278 798 0 1150 2220 1498 2918 5836 0 2808 0 0 0 1736 152 204 0 114 154 106 194 230 354 584 0 248 108 300 0 0 374 350 0 0 0 218 228 126 298 0 160 288 208 0 200 0 0 188 166 146 168 216 0 0 0 0 202 262 220 344 110 262 382 354 236 254 246 372 354 310 0 594 1176 1288 3446 1928 1182 1300 2104 2124 2948 5978 2664 3434 1680 2456 3318 4710 4682 5134 4356 3450 Sphingosine 1662 2080 2058 1586 1634 1292 2020 1406 1596 1374 2318 1840 1584 1858 2878 2808 1744 2142 3012 2370 1356 1526 2076 1362 1570 1714 2742 2872 1336 1140 930 1102 2714 2410 2986 2694 2210 1580 4756 4048 2226 7094 4204 4312 5044 3294 1834 2234 2594 2054 3450 2654 2982 3402 3930 2826 0 1354 3286 3086 1732 968 2922 3262 2058 0 2180 0 2050 2038 0 252 1792 2764 3006 966 2232 2154 994 796 2558 1860 3226 2122 1018 1348 1290 1484 1368 1272 3238 1904 1436 842 3804 1952 3562 1060 1734 2240 2330 2298 3360 3838 2716 2900 4298 3300 2386 2572 2642 1296 2096 2904 2456 1736 1384 1226 1156 1362 1232 800 1236 1272 Stearic acid 3484 4608 3620 3512 3754 3328 3164 3288 4040 3088 3612 4666 3196 3820 3468 4252 3122 2826 2912 4118 4548 3490 4262 3506 5542 3526 3498 5410 4300 3236 3470 4680 4328 3166 4198 2576 3208 3298 2306 3418 3234 4844 4702 4548 4424 5486 3712 4128 4490 4188 5158 3272 3158 3754 5174 4266 3200 3498 3018 3978 4896 4576 2988 4830 7006 3262 4972 4316 4860 4586 3676 2952 5398 5342 5348 7928 7634 7364 5496 4582 3382 5712 9054 5822 5452 8368 10238 6234 6348 6632 5524 17316 6756 6276 4076 5134 4892 4994 7508 6124 5772 4508 3646 3866 5718 8502 4298 3858 5054 3642 3110 6138 4538 3280 5232 4886 5282 5332 4238 4044 3722 4118 6168 4032 Succinylacetone 3072 3394 2696 3110 2590 2286 1868 2500 2472 2404 1614 3000 2216 2620 1978 1054 2040 2762 1824 2356 2320 3074 2328 1174 2954 2364 3314 3318 2154 2018 2560 2438 2896 3274 2078 2394 2532 3350 2000 3302 3258 4014 2142 2054 1902 2346 2348 2824 2470 3006 2460 2386 2068 1616 3474 2076 2420 2256 1756 1884 2804 1604 2412 2326 7408 1036 4230 4470 5214 3886 1716 1650 6124 6516 14434 3216 4336 3778 1760 1924 2774 2568 18632 3062 4888 4282 3932 4528 2410 2858 4334 4280 3670 1944 2554 2286 4706 1174 2728 2610 4092 3440 3780 5354 3234 2752 1950 2184 4770 4644 2146 2250 1130 1662 4464 4842 2908 2714 4080 3280 2788 3122 4572 5372 Thymidine 3086 2284 2244 2184 1826 1596 1822 2002 2176 2364 3234 2500 1684 2552 3618 2898 1688 2482 2134 1670 1452 1842 1932 1794 1934 2060 1338 912 1100 1508 1510 1428 2194 2660 1778 1780 1480 1342 1900 1182 1230 642 1572 1522 2968 1842 424 734 1048 1366 1360 1134 1660 2344 1726 1320 2358 1640 1898 1978 1116 1350 2588 1436 2942 1046 3268 1924 2788 2622 0 0 2858 1922 1898 598 980 1176 966 1212 1158 1382 1204 730 1666 2110 2196 1770 968 1238 1320 2004 1036 918 2218 1746 1178 0 1336 1410 568 746 848 894 472 582 318 264 2274 1732 1468 910 1320 1520 1700 1802 420 416 250 534 302 418 714 892 Tiglylglycine 540 804 622 836 896 1088 578 908 714 618 718 612 896 812 1216 826 946 558 840 1044 950 784 846 846 514 1024 538 470 1280 794 808 780 894 944 1164 1154 884 658 814 1166 788 0 710 790 982 134 760 938 1160 738 0 988 620 1082 792 1144 770 676 990 556 796 798 646 744 2166 1452 662 784 1056 818 0 932 2188 2432 1080 1174 0 982 1240 1466 804 1346 1116 1166 2060 2272 2566 2934 1208 964 1202 1018 1010 1168 1764 1114 1502 1410 3722 3430 1348 1698 3080 3490 1520 1680 1820 1558 3346 3552 1270 1542 1010 1124 4224 3286 1464 1236 1690 1772 1328 1590 2774 3166 Trans-Cinnamic acid 1950 178 2798 2106 2658 1980 1848 2286 2250 2602 2740 3088 2552 2806 2442 3464 2260 1332 2452 1314 2366 2210 2118 2530 3334 3252 4124 3182 2868 3402 2916 3556 5400 6002 6922 6012 5208 6056 5080 4700 4002 4804 5884 5462 6546 4736 6420 4946 5586 6150 6382 5720 6454 6278 7394 6452 4754 5818 5730 4930 5926 5344 5240 7076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Traumatic acid 976 0 1286 0 1054 942 0 1132 1094 1290 1202 1350 1196 1178 1564 1406 1000 932 816 962 986 906 1218 1158 1178 0 1296 0 0 1224 1018 1152 1008 950 964 788 830 0 0 0 2210 0 2078 1986 3940 2348 1992 1940 1898 2088 1938 1918 1962 2222 2790 2146 1770 1526 3486 0 954 1124 3012 2068 1696 1036 1086 1286 894 1110 1106 836 1978 2240 0 670 1466 1114 1180 652 998 914 1940 904 842 932 1290 1046 1164 790 1490 1470 792 930 1042 966 1876 1182 998 1014 1224 1014 1252 1134 1260 1082 1380 988 1044 952 1210 1130 1662 1886 932 1198 934 644 1140 1004 940 1052 872 1254 Trimethylamine 11072 19432 13596 21292 17938 12154 15504 13524 9608 12346 9806 11600 8174 10034 9272 12754 7864 7282 9954 8860 9056 7900 9892 4358 5724 7842 5950 9004 5650 5638 6946 6368 31924 33432 23050 25636 32226 22928 24244 27258 7140 14332 8204 12324 15980 12064 0 18104 13592 13468 10530 11562 12728 0 13146 14626 6042 6726 3910 5166 4198 3946 4782 4508 1636 518 510 674 702 742 576 876 830 1390 938 1102 974 970 246 0 1236 1500 350 586 786 798 1258 1238 734 546 1246 1748 1266 1342 5282 5566 156 4152 1464 1344 988 1270 1726 1594 1450 1158 1100 2144 2226 1782 2538 3604 112 1478 1160 1870 694 786 552 1698 908 1482 1220 0 Tryptophanol 1606 784 508 922 606 760 806 448 756 0 684 742 0 0 826 834 0 0 1274 0 0 1052 0 526 880 668 920 0 288 970 0 0 704 852 1568 1706 574 1058 1066 836 342 898 4276 2684 0 0 0 1250 1112 952 948 1210 714 850 940 980 722 950 0 648 682 528 910 0 3198 3358 3936 3910 3994 5316 4704 3022 1660 5192 3396 4596 3908 4462 1856 2290 4770 2884 3294 6380 3992 4712 3682 3916 2684 2082 4044 4854 3772 3786 3336 4202 3054 5454 3926 3550 3656 4762 4254 6054 4942 4056 3328 4192 4136 4452 4334 4608 1050 6766 5234 5368 4310 5690 4988 4974 6046 5794 5230 5524 Uracil 6676 300 336 114 280 5514 234 212 0 300 240 520 0 192 500 0 360 0 132 0 0 320 0 0 200 0 0 138 0 130 0 0 1324 1008 1426 1694 1460 1380 1432 1418 0 396 398 192 382 784 152 126 276 586 536 558 560 1012 662 550 506 160 230 0 228 386 106 0 234 39100 36290 38650 39112 35452 24246 27182 0 38534 30104 32288 31076 29400 19638 19824 0 200 0 30684 34170 35388 27614 26808 19948 20386 0 30566 28040 30514 260 0 154 44290 27674 33268 30574 32620 36292 32368 35644 35790 31164 0 0 24960 29260 0 168 23468 28214 27422 16062 0 12960 13082 13000 13984 142 386 Urea 1044 542 932 744 662 858 1006 550 856 912 2060 1266 1410 812 2238 1700 894 1168 1332 470 746 578 1318 548 656 588 936 1240 1176 922 442 642 692 590 336 936 680 394 1450 536 990 848 892 326 1154 1468 622 464 356 592 560 810 818 638 1022 1112 730 250 1180 886 124 274 1196 1400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ureidopropionic acid 446 342 596 206 286 322 580 358 108 444 148 308 234 0 0 206 286 162 246 374 374 590 0 0 0 292 0 0 274 262 200 510 2218 2406 2474 1796 2376 2782 1836 2140 316 296 340 498 216 260 326 396 1594 1498 1252 1430 0 1756 1868 1590 0 0 270 132 0 134 0 198 980 0 1254 1072 1278 810 0 0 1024 1330 1138 894 1218 1306 398 0 1502 1198 0 1124 934 844 1174 578 484 134 1668 1280 418 300 2462 2770 2044 898 1136 1250 1114 1662 1864 2018 1606 1956 2820 1926 2174 2498 2494 1976 2264 2020 2136 1458 1582 1746 1874 994 980 1402 1382 976 Uric acid 0 1042 0 1178 1574 1150 0 1536 0 0 1094 2148 0 1378 0 2214 0 0 0 0 0 0 0 0 1894 1230 0 1292 0 0 1024 0 0 0 0 1394 0 0 0 0 0 0 0 0 0 0 0 0 0 1058 0 0 0 0 214 0 0 0 0 0 286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uridine 10386 11232 9058 9380 10286 12336 10324 11804 11892 12760 5048 5152 8740 7904 5222 4266 8436 9396 5178 3982 7062 6742 2552 2116 2552 2212 1898 1312 1418 1254 2004 1218 6668 7948 7348 6602 6930 7906 4446 4874 10130 4848 5182 7942 3266 6076 7746 9860 12066 12188 5186 7358 9004 8040 8762 9718 13098 11914 4762 5948 11084 12118 4896 6102 15170 11820 18292 17888 17082 17898 9510 11954 15708 11784 9662 10650 13300 12258 17268 21442 19282 19956 12602 12384 19158 19810 19874 20466 21806 22340 17588 18726 30566 31056 15522 14212 6404 11486 27212 21804 14540 15450 17848 17384 16254 15332 5476 20856 14628 17938 24062 22410 13410 5146 21712 20514 17416 14074 15280 15090 13968 11400 16980 13608 Urocanic acid 0 222 714 814 264 408 368 356 482 698 480 1032 292 290 1280 508 664 322 784 574 198 284 364 182 830 740 76 780 1012 914 770 702 976 1078 1342 1042 1092 1412 0 762 592 670 748 1036 1798 574 1020 744 1082 1322 636 1272 954 1410 1144 412 1226 784 904 1176 1518 1094 1594 1352 182592 209868 184472 177430 186436 195700 222204 232318 184144 169464 96100 153184 124250 149556 151474 146134 151910 162852 96034 149410 179254 181112 190958 206694 190702 185774 159210 163042 208806 233308 167092 196840 125376 174012 182620 175618 190926 197006 186898 184470 194524 188940 176672 189616 194498 205524 205780 223284 188846 150736 172412 171998 184994 182314 191282 197078 206530 207470 203936 202578 Xanthine 142 9040 7686 194 7186 320 6914 6624 6840 7232 8584 11328 5928 5606 10230 8608 0 8566 0 8734 9002 6162 6828 172 114 88 7686 0 0 3890 0 132 47424 43582 34522 42198 45908 0 0 0 136 20050 0 16394 326 222 0 0 33530 29512 0 35654 0 36696 41280 358 262 11360 0 9582 11232 10696 11666 12528 1256 5660 4528 4812 5942 3576 3064 2990 1644 3070 6166 4232 3060 2908 3030 3122 2026 324 4690 3452 3244 3006 3290 3318 3206 3840 2558 4506 2688 2244 1060 2006 580 2756 2526 2418 2740 2448 3094 2934 2766 3714 4022 1716 1342 2094 1248 938 440 1720 1808 2128 1988 1858 1324 1690 1208 1740 2416 1068 Xanthosine 1666 1546 1760 1686 1922 1572 2020 2374 1748 1774 1266 1750 876 1270 1546 992 1036 1040 1446 1488 2064 1134 996 492 562 864 1540 854 584 710 610 984 73714 82618 110952 123626 162180 158982 88482 90182 3938 6420 4882 6620 5508 6572 12470 13568 53790 49750 82806 94064 83410 77984 79354 82682 3782 4822 4246 3506 7350 6754 2374 3594 1792 2846 1914 1396 1598 1906 1054 722 898 1416 2264 2118 1570 1510 1184 398 904 948 1146 1030 1058 1444 764 1084 1034 1326 1120 784 788 1274 6498 6184 5350 4740 3286 2652 3716 3004 3548 4520 3110 4286 3194 2928 1800 2120 2248 2116 0 1578 1970 1674 1118 1130 702 778 780 350 1000 1452 1-Methyladenosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5068 164 3940 0 0 5206 5346 114 6710 0 5610 4954 5066 1678 2656 0 0 0 2922 4360 4078 7880 6516 5634 5586 0 7308 6858 5126 300 0 0 6048 5240 0 9188 4804 0 8986 0 12744 11488 294 0 6670 0 1786 136 5702 0 10720 0 7292 0 10214 12448 12656 0 0 3,4,5-Trimethoxycinnamic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7348 342 4042 3720 2714 2720 302 480 950 1332 10656 2344 3484 3044 2084 2552 2538 2032 12902 2130 614 596 1418 886 2070 2750 2862 1972 1626 962 1904 1432 4944 1098 1414 2206 0 0 0 216 86 0 858 1032 0 0 760 976 1062 3912 0 0 0 550 0 0 0 0 120 0 3-Methylxanthine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2466 1116 1852 1496 2436 13234 14598 2892 1548 1066 6654 2508 3694 4472 5030 2594 3020 904 2690 3236 2878 2812 2970 2430 2310 2152 1066 2226 2766 1418 878 572 4038 2206 2352 1908 1838 1576 1142 1088 1662 814 1144 1264 1222 1506 1504 1428 608 1348 1052 948 1278 1196 1506 1222 1150 1076 1356 3-Nitrotyrosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4614 4200 3006 3606 3994 3920 2266 2890 4426 11136 2280 3892 6542 5400 1378 1118 4034 3758 1800 3014 7988 8292 3704 4500 2306 2526 4024 3048 2294 4006 5796 6000 5402 4310 3238 3966 3570 2986 6612 7142 4066 4236 5076 5216 5380 4388 2410 2674 594 1090 2704 2944 1766 1562 1638 1470 2270 1772 3762 2384 4-Pyridoxic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512 1120 832 1028 850 566 514 372 0 964 416 196 288 582 1146 758 666 0 582 1034 1024 1120 396 716 700 756 502 824 524 474 170 942 346 1432 920 784 1426 1834 744 818 1040 1162 1174 1278 1278 0 798 1074 182 918 1276 1130 1248 1088 1144 780 872 922 360 0 5-Methoxytryptophan 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530 1996 2310 2106 2290 2364 2258 2274 0 2320 2288 2788 1976 2218 1266 978 2418 1700 1724 1972 1814 2098 1642 3382 1236 1412 1746 2888 2116 2130 2778 1854 2138 2490 1446 1688 2472 1978 2818 1546 2788 2968 2486 2244 2032 2106 2640 2476 0 2324 2330 2560 2574 2164 2466 2754 2800 2878 1166 2004 Adenosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103054 128756 148342 149338 133988 164686 259128 244930 62646 141264 148722 164958 149572 156214 77016 73340 131138 1644 110070 132050 125852 130914 148738 158194 102110 97554 156632 148210 131298 139226 567172 628436 344874 490844 439566 442016 518814 496554 435534 434394 602422 607182 582384 550516 2033086 1958456 2023936 2105176 69182 1897008 1945208 1908270 1944200 1887916 1776408 1792792 2032406 2007044 2288434 2202910 ADP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2410 100 414 458 1152 708 186 464 224 514 368 1004 634 642 90 0 452 440 422 280 0 682 178 0 0 0 0 960 656 512 1142 250 666 1836 622 312 958 946 116 1574 1518 1800 2704 1908 1488 1858 2972 2504 3832 1388 1010 932 1678 1748 2108 2514 1382 1568 2518 1362 Aniline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658 554 856 674 1684 708 1080 822 548 894 1516 1970 938 932 228 380 698 418 608 718 364 754 1136 784 0 636 1028 1148 1052 1350 4776 4792 2358 5242 1824 2796 2174 3112 2494 2808 3246 3006 2924 2400 1466 1702 5136 4826 386 2782 4362 4686 1252 1486 1902 1038 420 856 984 1314 Carnosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51438 64282 64554 58846 57748 61306 53462 77040 21944 61770 71714 68924 65392 60716 31514 32078 58836 64676 71340 53828 50382 55482 81990 65860 46398 48384 56656 58038 60366 60230 57874 61638 54606 49918 52748 49892 53426 59824 57956 52904 53094 59228 58234 83374 62218 63450 65322 66058 25162 40872 94600 50860 56224 58040 70744 64654 68708 71386 68242 113648 Citramalic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266 660 1108 1020 1146 1584 1268 2602 2002 2856 1708 2148 1736 3596 3384 1644 2296 2448 2126 1098 1496 1352 1512 1368 1508 968 1058 1214 962 1154 1828 1052 1416 1406 938 1124 988 1128 896 922 920 792 988 688 900 848 624 1580 826 914 728 774 670 878 566 764 994 716 734 Cytidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113990 69062 93264 85590 92626 93170 66118 81348 40284 86760 89672 107238 98586 108934 51420 50308 99732 74712 67960 73010 97008 93344 100138 88986 69766 67618 111056 113376 105098 106062 129324 118042 107764 133632 83202 80412 96664 88374 93918 94220 110284 122588 109274 97692 72926 74772 86200 78898 0 56242 56448 58566 54896 53670 46472 48056 52080 53238 75786 11186 Deoxyuridine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3230 2640 2144 3052 2914 2458 1900 2316 2252 2094 2476 2618 2698 2276 2158 2112 3102 366 1750 2668 2752 2648 2522 2636 2700 1958 2244 2122 2284 2640 2868 2854 2614 2940 2510 2768 2076 2494 2290 2302 3484 2486 2102 2540 2862 2254 2308 2140 406 2032 2834 2928 1786 1500 1994 2048 1588 2562 1954 1512 Hippuric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14326 6970 13526 12032 12062 11490 6198 6884 14068 15666 21706 8526 20654 14484 5568 5128 16210 11144 27936 10038 7074 7808 8574 8450 6822 7386 16308 13196 9294 6052 10398 12548 11600 3900 4404 4128 5240 4104 4620 4360 6032 6818 7666 6626 4658 5478 7164 6018 4096 6532 5190 4720 4250 4764 5346 5852 5964 5894 6466 6502 Homogentisic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3708 2624 2996 2150 2192 2306 1808 0 4482 1630 1414 1504 1806 850 818 0 0 2092 2472 3958 3354 2302 2086 778 1116 0 1864 0 0 0 0 0 2102 0 0 1594 0 2292 0 0 2098 2180 0 0 0 0 0 0 1522 3592 2508 1546 1404 0 298 1342 1838 1584 0 Indoleacrylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70738 84076 129282 114986 111752 116114 95828 95018 66344 117924 118554 114420 136658 136232 50826 48780 108936 83730 65144 69518 89566 89474 86254 86530 80866 80062 123080 117724 117464 117788 206798 209688 155316 180454 117616 117632 119304 116668 115066 120474 135234 141542 128400 122936 112754 117438 141416 146920 40538 122864 146120 133962 122678 131054 122382 115878 126666 134634 144470 141320 L-Malic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8088 11018 10560 14996 11130 11730 7712 7474 4824 11800 12792 10146 9520 11154 7522 8782 9436 7770 10796 8720 9904 12876 9886 9330 8908 6388 10636 11364 7378 9392 7942 9522 7574 8488 10388 10556 10860 11962 10142 9412 10792 11666 9564 7298 5758 7688 5586 6214 130 5832 5240 6560 4520 6248 5138 5414 4498 4754 9600 5306 L-Methionine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7366 5496 6890 6490 6268 4986 5428 8544 2694 5930 10222 9332 7904 10620 3046 2010 4824 196 2550 4328 4354 4106 12882 11484 9856 7256 8416 12850 12338 8770 14664 16286 10020 23642 10890 9984 10828 8202 17510 14772 10550 15500 17806 11944 12828 16276 13350 12320 238 6416 4942 9624 4982 5298 14616 16464 13630 14444 6892 10128 Methylhippuric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2262 292 3146 1994 2936 2490 1610 1612 636 3972 4736 3914 3418 3390 0 174 3120 2334 2846 2392 0 654 1286 1168 302 682 3860 4134 2706 3064 4330 4594 5382 4084 1156 2778 4176 4280 5314 4680 4892 5038 5080 4904 4154 3158 4806 4866 1490 3444 6356 4814 3320 3138 3108 4370 3614 2744 3674 3196 N-Acetylglutamic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208 1672 1946 1344 832 1326 1042 1274 0 2234 580 1040 844 1018 416 322 0 136 1100 1300 1800 1522 980 1476 1188 820 0 850 958 476 0 200 142 1538 862 848 628 482 1096 890 740 1298 1804 0 118 1600 988 1120 0 1268 3410 2770 1582 1564 1046 872 1380 1274 1508 168 N-Methylnicotinamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3338 2578 2408 3102 2752 2896 2178 2828 3060 2884 2872 4142 2650 2730 2444 2904 2562 3458 2594 2214 2834 2636 2314 2486 3094 2774 3984 2896 2644 3200 3886 4300 3320 4162 2556 1868 2988 2862 3984 2458 2830 3560 3546 3390 2554 2406 3454 4100 2160 2584 4814 3934 2440 3162 3602 2462 3302 3748 3906 3500 Oxalacetic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294 1356 1438 1326 1882 1992 2862 2840 4318 2964 4276 3030 3010 3056 5248 4966 2728 2918 5002 2410 1728 2082 2004 1966 1878 1934 1846 2248 1384 1272 1530 2028 2422 1686 1888 1698 1546 1338 1098 1006 1184 1398 1692 1576 1248 1296 1190 1328 2122 1380 910 992 1062 754 1288 1160 1458 1224 730 1346 Pipecolic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4626 2286 5208 4964 4070 3788 2284 1744 7078 7682 5668 2146 5240 4802 1000 682 4638 3016 6632 3054 3138 3776 3660 3954 2188 2032 7104 6062 2228 3928 3434 3626 4246 1834 3520 2044 2440 2746 3304 2408 3494 2510 3132 2658 3150 4380 1796 2838 5002 8204 2844 2556 2122 1804 2072 2746 2638 2562 2908 2522 Ribothymidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11800 836 9980 8494 9612 9940 0 0 11380 10704 18820 2324 9504 7250 2228 3290 6736 5382 11920 3370 4126 4312 7002 7054 2632 2968 9204 8104 3766 1522 9650 6616 12672 1786 7042 6322 1794 1628 5126 5942 2142 1914 4032 3998 5868 5968 3428 3096 4010 5372 4500 4654 1520 1690 2138 1732 1424 1734 3944 3932 Succinic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154 1772 1594 1552 2330 2130 1558 1434 732 2042 2268 1514 2410 1036 814 510 2276 1180 1234 1124 1268 1904 1296 2100 1492 902 1632 1902 1988 2328 2318 2432 1298 1288 1242 1500 1570 1738 1684 1726 2008 2036 2386 2448 4762 4822 3784 4106 628 1602 4374 3932 4070 3558 3546 4118 5722 4324 5620 7020 Taurodeoxycholic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726 2706 1574 2220 2402 2678 2216 2484 1238 2228 1456 0 1928 2726 2124 1964 2016 1546 1492 2432 0 2624 2106 2552 2488 2034 1496 0 3050 2494 2348 2236 958 2356 1854 1760 0 2274 2412 2388 1966 2366 1592 1630 2422 0 1906 2614 902 2134 2776 2400 2372 2388 2604 0 2320 0 2512 2308 Triethylamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2370 412 226 210 236 406 406 582 0 248 856 648 536 646 160 0 290 0 84 366 402 584 1010 1202 0 0 1166 834 1024 1100 0 804 788 1420 230 990 594 1118 1084 1118 1424 1394 1208 1260 2006 1812 1260 1546 0 638 450 794 498 578 1342 1376 1098 1140 340 0 Vaccenic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2292 9604 470 4444 3590 4042 11500 0 246 2666 538 21520 992 4384 6836 2554 1282 5166 654 20852 3758 3092 3192 2636 2672 2052 1320 4716 7404 4798 1532 6214 2426 19522 1918 2596 3214 2778 2610 3296 1848 3816 3114 4754 3734 2542 3464 2802 1662 1378 1296 2586 2248 1782 1930 2112 2008 1722 1630 1712 Xanthurenic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550 930 1126 1388 1332 1678 1252 1854 1104 1556 1096 1862 1632 1498 1422 1146 1488 1408 0 1448 1328 1606 1356 1244 1416 1430 0 0 1370 1388 1196 1514 1496 1270 1548 1194 0 1170 1188 0 0 1106 0 0 1174 1504 1404 1272 0 0 0 1260 1226 0 0 1514 0 1296 1256 964 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. 11a-Hydroxyprogesterone 0.31 331.22447 17-Epiestriol 13.07 289.17735 17-Hydroxyprogesterone 17.3 331.22437 2,2-Dimethylsuccinic acid 12.46 147.06503 2,3-Butanediol 8.1 91.07541 2,5-Furandicarboxylic acid 17.78 157.01315 2-Ethyl-2-hydroxybutyric acid 14.8 133.08579 2-Hydroxyadenine 2.19 152.05629 2-Hydroxycaproic acid 8.39 133.0858 2-Hydroxyphenethylamine 6.01 138.09127 2-Ketohexanoic acid 14.77 131.07014 2-Phenylbutyric acid 13.38 165.09092 2-Phenylglycine 2.03 152.07053 2-Pyrrolidinone 6.8 86.06025 3,4-Dihydroxymandelic acid 1.64 185.04379 3-Aminoisobutanoic acid 15.77 104.07071 3-Hexenedioic acid 12.46 127.03878 3-Hydroxymethylglutaric acid 4.77 163.0614 3-Methyl-2-oxovaleric acid 6.31 131.07035 3-Methylindole 6.29 132.08062 3-Phenylbutyric acid 17.16 165.09093 3a,6b,7b-Trihydroxy-5b-cholanoic acid 8.12 409.29238 3b-Hydroxy-5-cholenoic acid 15.23 375.28951 4-Aminohippuric acid 5.17 195.07692 4-Guanidinobutanoic acid 12.74 146.09365 5'-Methylthioadenosine 6.1 298.09687 5-Aminolevulinic acid 1.42 132.06529 5-Aminopentanoic acid 1.95 118.08605 5-Hydroxy-L-tryptophan 5.63 221.09216 5-Hydroxyindoleacetic acid 5.46 192.06479 5-Methoxytryptophol 9.79 192.10199 5-Methylcytidine 5.03 258.1088 5-Phenylvaleric acid 15.51 179.10648 6-Methyladenine 3.07 150.07739 7,8-Dihydrobiopterin 2.18 240.10904 7-Ketocholesterol 13.63 401.34209 7-Methylguanine 5.17 166.07241 7-Methylguanosine 12.14 299.12321 Acetic acid 12.47 61.02821 Acrylamide 5.6 72.04447 Adenine 6.1 136.06164 Adenosine 3',5'-diphosphate 2.19 428.03673 Adenosine monophosphate 7.69 348.07054 Adenosine triphosphate 2.17 508.00289 Adipic acid 2.11 147.06514 Agmatine 5.91 131.12906 Aldosterone 13.58 361.19842 All-trans-retinoic acid 14.27 301.21418 Allantoin 20.28 159.05037 Androstenedione 0.92 287.19848 Androsterone 15.89 291.2319 Aspartame 5.65 295.12881 Benzenebutanoic acid 0.4 165.09103 Benzoic acid 3.72 123.04392 Biocytin 6.95 373.19286 Butanone 14.79 73.06469 Chenodeoxycholic acid 12.12 393.29731 Cholic acid 13.96 409.29376 Cis-Aconitic acid 3.05 175.02284 Cortexolone 15.43 347.21908 Cortisol 14.08 363.21402 Creatine 1.31 132.07676 Creatinine 1.32 114.06603 Cyclic AMP 2.07 330.06012 Cytidine monophosphate 2.18 324.06073 Cytosine 2.2 112.05039 D-Alanine 5.6 90.05505 Dehydroepiandrosterone 15.47 289.21616 Deoxyadenosine monophosphate 2.85 332.07513 Deoxycorticosterone 11.82 331.22369 Deoxycytidine 1.86 228.09782 Deoxyguanosine 4.77 268.10409 Deoxyinosine 4.98 253.09328 DGTP 5 508.00321 Diacetyl 14.8 87.04418 Dimethylprotoporphyrin IX dimethyl ester 7.49 296.15204 DL-2-aminooctanoic acid 2.08 160.13334 DL-Homocystine 2.19 269.06287 Epitestosterone 12.23 289.21637 Ethanolamine 13.96 62.05991 FAD 6.01 786.16492 Flavin mononucleotide 6.45 457.11112 Gallic acid 2.5 171.02804 Gamma-Caprolactone 8.71 58.04121 Gamma-Glutamylcysteine 6.27 251.06986 Gamma-terpinene 13.82 137.13248 Glucaric acid 4.5 211.04598 Glucosamine 5.6 180.08815 Glucosamine 6-sulfate 6.43 260.04215 Glutaric acid 4.83 133.0495 Glutathione 2.22 308.09099 Glycerol 8.1 93.05479 Glycerophosphocholine 1.15 258.11015 Glycine 4.05 76.0393 Glycocholic acid 20.13 466.31304 Glycyl-L-leucine 5.05 189.12349 Glycylproline 2.2 173.0919 Guanidinosuccinic acid 3.52 176.06578 Guanine 4.86 152.05671 Guanosine 4.85 284.0989 Guanosine 5'-diphosphate 2.17 444.03179 Guanosine 5'-triphosphate 2.17 523.99797 Guanosine monophosphate 2.21 364.06506 Homocitrulline 15.95 190.12012 Hydroxyisocaproic acid 7 133.08584 Hydroxyoctanoic acid 8.3 161.11703 Hyodeoxycholic acid 15.27 393.29965 Hypoxanthine 4.84 137.04565 Indole 5.43 118.06497 Indoleacetic acid 10.22 176.07072 Inosine 4.85 269.08797 Inosinic acid 2.29 349.0548 Isobutyric acid 14.81 89.05979 Isocaproic acid 8.24 117.09112 Isovalerylcarnitine 6.89 246.16995 Isovalerylglycine 5.61 142.08616 Kaempferol 4.59 287.0531 Ketoleucine 6.54 131.07065 L-Acetylcarnitine 2.22 204.12306 L-Arginine 1.14 175.11902 L-Aspartic acid 2.37 134.04473 L-Aspartyl-L-phenylalanine 6.46 281.11367 L-Carnitine 1.28 162.11247 L-Dopa 5.82 198.07437 L-Glutamic acid 1.33 148.06047 L-Glutamine 6.64 147.07649 L-Histidine 3.45 156.07697 L-Kynurenine 5.44 209.09197 L-Leucine 3.79 132.10182 L-Norleucine 9.29 132.10177 L-Phenylalanine 5.43 166.08625 L-Proline 1.4 116.07039 L-Tryptophan 5.8 205.09628 L-Tyrosine 5.22 182.08131 L-Valine 5.26 118.0862 Leucinic acid 6.79 133.08584 Linoleic acid 19.77 281.24529 m-Coumaric acid 3.73 165.05467 Maltotetraose 3.32 334.11634 Mannose 6-phosphate 3.5 261.03923 Medroxyprogesterone 18.78 345.23999 Melatonin 7.07 233.12615 Mesoporphyrin IX 8 567.2989 Methyl propenyl ketone 13.21 85.06481 Mevalonic acid 2.22 149.08093 Myristic acid 15.6 229.21621 N-Acetyl-D-glucosamine 2.19 222.09743 N-Acetyl-L-alanine 2.11 132.06545 N-Acetyl-L-phenylalanine 6.63 208.09705 N-Acetylneuraminic acid 8.65 310.11136 N-Acetylputrescine 8.7 131.11772 N-Acetylserotonin 20.39 219.11487 N6-Acetyl-L-lysine 2.37 189.12372 NADH 4.68 333.56971 Niacinamide 2.2 123.05517 Nicotinuric acid 4.24 181.06059 Norepinephrine 3.06 170.08113 Normetanephrine 5.6 184.0969 Nutriacholic acid 13.9 391.28421 o-Cresol 3.73 91.05406 o-Tyrosine 4.63 182.08132 Oleanolic acid 20.04 457.36577 Oxypurinol 4.89 153.0408 p-Octopamine 5.21 154.08624 Pantothenic acid 5.6 220.11804 PC(16:0/16:0) 13.87 734.56569 PC(18:1(9Z)/18:1(9Z)) 15.42 786.59995 Perillic acid 15.88 167.10655 Phenol 17.19 95.04933 Phenylacetaldehyde 17.19 121.06473 Phenylacetic acid 12.46 137.05956 Phenylpropanolamine 6.32 152.10706 Phosphoric acid 9.18 98.98411 Phosphorylcholine 17.78 185.08088 Picolinic acid 2.2 124.03923 Pregnenolone 14.73 317.24748 Pregnenolone sulfate 13.46 397.20063 Propanal 14.85 59.04901 Propionic acid 8.96 75.0441 Pyridine 2.26 80.04963 Pyridoxal 5'-phosphate 2.31 248.03194 Pyridoxamine 9.22 169.09746 Pyrocatechol 12.46 111.04402 Pyroglutamic acid 5.09 130.04974 Pyruvaldehyde 8.7 73.02842 Quinone 12.46 109.02826 S-Adenosylhomocysteine 4.63 385.12904 Saccharopine 1.96 277.13941 Sebacic acid 7.86 102.06755 Senecioic acid 14.22 101.05982 Spermine 0.95 203.22313 Sphinganine 13.04 302.30595 Sphingosine 18.78 300.28991 Stearic acid 0.31 285.27886 Succinylacetone 9.03 159.06521 Thymidine 13.25 243.09911 Tiglylglycine 1.24 158.08106 Trans-Cinnamic acid 5.43 131.0491 Traumatic acid 9.58 229.14283 Trimethylamine 2.22 60.0807 Tryptophanol 6.3 162.09136 Uracil 2.14 113.0344 Urea 9.85 61.03949 Ureidopropionic acid 5.73 133.06078 Uric acid 20.2 169.0367 Uridine 12.87 245.07851 Urocanic acid 2.33 139.05014 Xanthine 3.09 153.04069 Xanthosine 5.09 285.08306 1-Methyladenosine 4.07 282.11974 3,4,5-Trimethoxycinnamic acid 9.77 239.09139 3-Methylxanthine 18.59 167.05559 3-Nitrotyrosine 1.96 227.06637 4-Pyridoxic acid 4.72 184.06027 5-Methoxytryptophan 5.43 235.10573 Adenosine 4.87 268.10404 ADP 4.55 428.03671 Aniline 5.58 94.06549 Carnosine 1.92 249.09449 Citramalic acid 8.58 149.04475 Cytidine 2.26 244.09279 Deoxyuridine 4.91 267.04034 Hippuric acid 7.16 180.06561 Homogentisic acid 3.07 169.04838 Indoleacrylic acid 6.49 188.07075 L-Malic acid 2.25 135.02998 L-Methionine 2.31 150.05833 Methylhippuric acid 7.63 194.08115 N-Acetylglutamic acid 3.14 190.07113 N-Methylnicotinamide 1.32 137.0709 Oxalacetic acid 8.58 133.01349 Pipecolic acid 9.58 130.08606 Ribothymidine 10.93 259.0941 Succinic acid 6.11 119.03502 Taurodeoxycholic acid 7.41 500.3085 Triethylamine 2.46 102.12731 Vaccenic acid 14.17 283.26335 Xanthurenic acid 20.55 206.04481 METABOLITES_END #END