#METABOLOMICS WORKBENCH dmukha_20240717_123850 DATATRACK_ID:5014 STUDY_ID:ST003366 ANALYSIS_ID:AN005517 PROJECT_ID:PR001941
VERSION             	1
CREATED_ON             	August 2, 2024, 11:15 am
#PROJECT
PR:PROJECT_TITLE                 	The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid
PR:PROJECT_TITLE                 	biosynthesis inhibition
PR:PROJECT_TYPE                  	LC-MS Quantitative Analysis
PR:PROJECT_SUMMARY               	Proliferating cancer cells actively utilize anabolic processes for biomass
PR:PROJECT_SUMMARY               	production, including de novo biosynthesis of amino acids, nucleotides, and
PR:PROJECT_SUMMARY               	fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid
PR:PROJECT_SUMMARY               	synthase (FASN), is widely recognized as a promising therapeutic target in
PR:PROJECT_SUMMARY               	cancer and other health conditions. Here, we establish a metabolic signature of
PR:PROJECT_SUMMARY               	FASN inhibition using a panel of pharmacological inhibitors (GSK2194069,
PR:PROJECT_SUMMARY               	TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of
PR:PROJECT_SUMMARY               	some commonly used FASN inhibitors is inconsistent with the metabolic signature
PR:PROJECT_SUMMARY               	of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A,
PR:PROJECT_SUMMARY               	succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that
PR:PROJECT_SUMMARY               	one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I
PR:PROJECT_SUMMARY               	inhibitor that mimics FASN inhibition through NADH accumulation and consequent
PR:PROJECT_SUMMARY               	depletion of the tricarboxylic acid cycle metabolites. We demonstrate that
PR:PROJECT_SUMMARY               	Fasnall impairs tumor growth in several oxidative phosphorylation-dependent
PR:PROJECT_SUMMARY               	cancer models, including combination therapy-resistant melanoma patient-derived
PR:PROJECT_SUMMARY               	xenografts. Fasnall administration does not reproduce neurological side effects
PR:PROJECT_SUMMARY               	in mice reported for other Complex I inhibitors. Our results have significant
PR:PROJECT_SUMMARY               	implications for understanding the FASN role in human health and disease and
PR:PROJECT_SUMMARY               	provide evidence of therapeutic potential for Complex I inhibitors with fast
PR:PROJECT_SUMMARY               	systemic clearance. Our findings also highlight the continuing need for
PR:PROJECT_SUMMARY               	validation of small molecule inhibitors to distinguish high-quality chemical
PR:PROJECT_SUMMARY               	probes and to expand the understanding of their application.
PR:INSTITUTE                     	Wistar Institute
PR:DEPARTMENT                    	Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer
PR:DEPARTMENT                    	Center
PR:LABORATORY                    	Schug's Lab
PR:LAST_NAME                     	Mukha
PR:FIRST_NAME                    	Dzmitry
PR:ADDRESS                       	3601 Spruce St., Philadelphia, Pennsylvania 19104, USA
PR:EMAIL                         	dmukha@wistar.org
PR:PHONE                         	+12154956903
PR:FUNDING_SOURCE                	This work was supported by grants from the National Institutes of Health (NIH)
PR:FUNDING_SOURCE                	National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046
PR:FUNDING_SOURCE                	(Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen
PR:FUNDING_SOURCE                	CCR19608782 (Z.T.S.).
PR:PROJECT_COMMENTS              	Project PR001941
PR:PUBLICATIONS                  	Submission Pending
PR:CONTRIBUTORS                  	Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio
PR:CONTRIBUTORS                  	Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug
#STUDY
ST:STUDY_TITLE                   	Malate dehydrogenase (MDH) inhibition assay: Fasnall does not affect MDH
ST:STUDY_TITLE                   	activity in vitro
ST:STUDY_TYPE                    	Intracellular metabolomics, medium metabolomics
ST:STUDY_SUMMARY                 	The enzymatic activity of porcine malate dehydrogenase (MDH) was reconstructed
ST:STUDY_SUMMARY                 	using NADH and oxaloacetate as substrates. LC-MS/MS was used to monitor the
ST:STUDY_SUMMARY                 	reaction by measuring the accumulation of malic acid and NAD+, as well as the
ST:STUDY_SUMMARY                 	consumption of oxaloacetate and NADH. Fasnall does not affect MDH activity in
ST:STUDY_SUMMARY                 	vitro.
ST:INSTITUTE                     	Wistar Institute
ST:DEPARTMENT                    	Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer
ST:DEPARTMENT                    	Center
ST:LABORATORY                    	Schug's Lab
ST:LAST_NAME                     	Mukha
ST:FIRST_NAME                    	Dzmitry
ST:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104, USA
ST:EMAIL                         	dmukha@wistar.org
ST:PHONE                         	+12154956903
ST:NUM_GROUPS                    	12
ST:TOTAL_SUBJECTS                	48
ST:PUBLICATIONS                  	Submission Pending
#SUBJECT
SU:SUBJECT_TYPE                  	Synthetic sample
#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           	-	01 Blank	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank.mzML
SUBJECT_SAMPLE_FACTORS           	-	02 DMEM/F12 no adds	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-DMEM_F12 no adds.mzML
SUBJECT_SAMPLE_FACTORS           	-	03 Blank	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	04 OAA No ENZ No Fasnall 00 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	05 OAA No ENZ No Fasnall 05 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	06 OAA No ENZ No Fasnall 10 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	07 OAA No ENZ No Fasnall 20 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA No ENZ No Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	08 OAA Porcine 1 to 100 No Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	09 OAA Porcine 1 to 100 No Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	10 OAA Porcine 1 to 100 No Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	11 OAA Porcine 1 to 100 No Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 No Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	12 OAA Porcine 1 to 100 0.5 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	13 OAA Porcine 1 to 100 0.5 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	14 OAA Porcine 1 to 100 0.5 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	15 OAA Porcine 1 to 100 0.5 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 0.5 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	16 OAA Porcine 1 to 100 1.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	17 OAA Porcine 1 to 100 1.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	18 OAA Porcine 1 to 100 1.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	19 OAA Porcine 1 to 100 1.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 1.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	20 OAA Porcine 1 to 100 2.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	21 OAA Porcine 1 to 100 2.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	22 OAA Porcine 1 to 100 2.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	23 OAA Porcine 1 to 100 2.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 2.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	24 OAA Porcine 1 to 100 3.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	25 OAA Porcine 1 to 100 3.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	26 OAA Porcine 1 to 100 3.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	27 OAA Porcine 1 to 100 3.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 3.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	28 OAA Porcine 1 to 100 4.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	29 OAA Porcine 1 to 100 4.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	30 OAA Porcine 1 to 100 4.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	31 OAA Porcine 1 to 100 4.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 4.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	32 OAA Porcine 1 to 100 5.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	33 OAA Porcine 1 to 100 5.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	34 OAA Porcine 1 to 100 5.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	35 OAA Porcine 1 to 100 5.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 5.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	36 OAA Porcine 1 to 100 6.0 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	37 OAA Porcine 1 to 100 6.0 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	38 OAA Porcine 1 to 100 6.0 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	39 OAA Porcine 1 to 100 6.0 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 6.0 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	40 OAA Porcine 1 to 100 10 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	41 OAA Porcine 1 to 100 10 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	42 OAA Porcine 1 to 100 10 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	43 OAA Porcine 1 to 100 10 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 10 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	44 OAA Porcine 1 to 100 20 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	45 OAA Porcine 1 to 100 20 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	46 OAA Porcine 1 to 100 20 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	47 OAA Porcine 1 to 100 20 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 20 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	48 OAA Porcine 1 to 100 40 uM Fasnall 00 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:0 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 00 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	49 OAA Porcine 1 to 100 40 uM Fasnall 05 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:5 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 05 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	50 OAA Porcine 1 to 100 40 uM Fasnall 10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:10 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 10 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	51 OAA Porcine 1 to 100 40 uM Fasnall 20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:20 min	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-OAA Porcine 1_100 40 uM Fasnall 20 min.mzML
SUBJECT_SAMPLE_FACTORS           	-	52 DMEM/F12 no adds	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-DMEM_F12 no adds (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	53 Blank	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	RAW_FILE_NAME(Raw File Name)=20230118 Dima MDH Porcine Fasnall.wiff; RAW_FILE_NAME(Raw File Name 1)=20230118 Dima MDH Porcine Fasnall-Blank (3).mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	20 µl of the assay mix was mixed with 80 µl of 100% methanol (80% final).
CO:COLLECTION_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
CO:SAMPLE_TYPE                   	Enzymatic assay
CO:COLLECTION_METHOD             	80% methanol extraction
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	1.5 ml plastic centrifuge tubes
CO:STORAGE_VIALS                 	1.5 ml plastic centrifuge tubes
#TREATMENT
TR:TREATMENT_SUMMARY             	The MDH activity reconstruction was performed with different Fasnall
TR:TREATMENT_SUMMARY             	concentrations.
TR:TREATMENT_COMPOUND            	Fasnall
TR:TREATMENT_DOSEDURATION        	20 min
TR:TREATMENT_VEHICLE             	DMSO
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The samples were centrifuged at 18,000 g 4C for 20 min. After transferring the
SP:SAMPLEPREP_SUMMARY            	supernatant to new tubes, centrifugation was repeated with the same parameters.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	80% methanol
SP:EXTRACT_ENRICHMENT            	None
SP:EXTRACT_CLEANUP               	None
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	None
SP:SAMPLE_DERIVATIZATION         	None
SP:SAMPLE_SPIKING                	None
SP:SUBCELLULAR_LOCATION          	Enzymatic assay samples
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min,
CH:FLOW_GRADIENT                 	80% B
CH:FLOW_RATE                     	0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1
CH:FLOW_RATE                     	min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min
CH:COLUMN_TEMPERATURE            	40
CH:METHODS_FILENAME              	DM_metabolomics_samples.txt
CH:COLUMN_PRESSURE               	900-3000 psi
CH:INJECTION_TEMPERATURE         	4
CH:SAMPLE_INJECTION              	1-5 ul
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Schug's Lab
AN:OPERATOR_NAME                 	Dzmitry Mukha, Ph.D.
AN:DETECTOR_TYPE                 	High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier)
AN:SOFTWARE_VERSION              	SCIEX Analyst 1.7.3
AN:ACQUISITION_DATE              	2023/01/18
AN:ANALYSIS_PROTOCOL_FILE        	DM_metabolomics_samples.txt
AN:DATA_FORMAT                   	.WIFF
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	SCIEX Analyst 1.7.3
MS:CAPILLARY_TEMPERATURE         	500 °C
MS:CAPILLARY_VOLTAGE             	4500
MS:DRY_GAS_FLOW                  	70
MS:DRY_GAS_TEMP                  	500 °C
MS:ION_SOURCE_TEMPERATURE        	500 °C
MS:ION_SPRAY_VOLTAGE             	4500
MS:MASS_ACCURACY                 	UNIT
MS:SOURCE_TEMPERATURE            	500 °C
MS:SPRAY_VOLTAGE                 	4500
MS:DATAFORMAT                    	.WIFF
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Counts per second (cps)
MS_METABOLITE_DATA_START
Samples	01 Blank	02 DMEM/F12 no adds	03 Blank	04 OAA No ENZ No Fasnall 00 min	05 OAA No ENZ No Fasnall 05 min	06 OAA No ENZ No Fasnall 10 min	07 OAA No ENZ No Fasnall 20 min	08 OAA Porcine 1 to 100 No Fasnall 00 min	09 OAA Porcine 1 to 100 No Fasnall 05 min	10 OAA Porcine 1 to 100 No Fasnall 10 min	11 OAA Porcine 1 to 100 No Fasnall 20 min	12 OAA Porcine 1 to 100 0.5 uM Fasnall 00 min	13 OAA Porcine 1 to 100 0.5 uM Fasnall 05 min	14 OAA Porcine 1 to 100 0.5 uM Fasnall 10 min	15 OAA Porcine 1 to 100 0.5 uM Fasnall 20 min	16 OAA Porcine 1 to 100 1.0 uM Fasnall 00 min	17 OAA Porcine 1 to 100 1.0 uM Fasnall 05 min	18 OAA Porcine 1 to 100 1.0 uM Fasnall 10 min	19 OAA Porcine 1 to 100 1.0 uM Fasnall 20 min	20 OAA Porcine 1 to 100 2.0 uM Fasnall 00 min	21 OAA Porcine 1 to 100 2.0 uM Fasnall 05 min	22 OAA Porcine 1 to 100 2.0 uM Fasnall 10 min	23 OAA Porcine 1 to 100 2.0 uM Fasnall 20 min	24 OAA Porcine 1 to 100 3.0 uM Fasnall 00 min	25 OAA Porcine 1 to 100 3.0 uM Fasnall 05 min	26 OAA Porcine 1 to 100 3.0 uM Fasnall 10 min	27 OAA Porcine 1 to 100 3.0 uM Fasnall 20 min	28 OAA Porcine 1 to 100 4.0 uM Fasnall 00 min	29 OAA Porcine 1 to 100 4.0 uM Fasnall 05 min	30 OAA Porcine 1 to 100 4.0 uM Fasnall 10 min	31 OAA Porcine 1 to 100 4.0 uM Fasnall 20 min	32 OAA Porcine 1 to 100 5.0 uM Fasnall 00 min	33 OAA Porcine 1 to 100 5.0 uM Fasnall 05 min	34 OAA Porcine 1 to 100 5.0 uM Fasnall 10 min	35 OAA Porcine 1 to 100 5.0 uM Fasnall 20 min	36 OAA Porcine 1 to 100 6.0 uM Fasnall 00 min	37 OAA Porcine 1 to 100 6.0 uM Fasnall 05 min	38 OAA Porcine 1 to 100 6.0 uM Fasnall 10 min	39 OAA Porcine 1 to 100 6.0 uM Fasnall 20 min	40 OAA Porcine 1 to 100 10 uM Fasnall 00 min	41 OAA Porcine 1 to 100 10 uM Fasnall 05 min	42 OAA Porcine 1 to 100 10 uM Fasnall 10 min	43 OAA Porcine 1 to 100 10 uM Fasnall 20 min	44 OAA Porcine 1 to 100 20 uM Fasnall 00 min	45 OAA Porcine 1 to 100 20 uM Fasnall 05 min	46 OAA Porcine 1 to 100 20 uM Fasnall 10 min	47 OAA Porcine 1 to 100 20 uM Fasnall 20 min	48 OAA Porcine 1 to 100 40 uM Fasnall 00 min	49 OAA Porcine 1 to 100 40 uM Fasnall 05 min	50 OAA Porcine 1 to 100 40 uM Fasnall 10 min	51 OAA Porcine 1 to 100 40 uM Fasnall 20 min	52 DMEM/F12 no adds	53 Blank
Factors	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:0 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:5 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:10 min	Sample source:MDH assay | MDH:FALSE | Fasnall:0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:0.5 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:1.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:2.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:3.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:4.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:5.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:6.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:10.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:20.0 uM | Time:20 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:0 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:5 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:10 min	Sample source:MDH assay | MDH:TRUE | Fasnall:40.0 uM | Time:20 min	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA	Sample source:NA | MDH:NA | Fasnall:NA | Time:NA
Urea 44	323110.2972	699658.6286	81061.45814	100533.7587	78329.26045	98877.179	228136.4981	109155.4673	231903.7274	169333.1486	81637.07134	129448.1642	137133.9491	214998.9187	73361.31022	204739.1577	95479.09336	84445.32941	95677.29693	132934.9699	465522.6859	247756.8618	248629.0412	218382.6953	276169.0392	141318.1144	276476.7785	156809.229	258060.8325	553321.5017	211820.284	173482.8698	306767.4812	106990.6862	103504.2623	165803.4106	874722.8144	150543.172	193086.7764	89694.65914	167173.3174	94858.98778	185099.4107	298975.8445	144001.1838	185720.5053	108048.8842	87783.87764	203679.5668	124068.5861	162429.0785	628936.3046	112159.0348
Glycine PARENT POS	35775.66889	6853141.78	33749.58374	14700.50426	829003.6235	33881.54185	45409.61178	310896.6438	45891.25981	214144.7743	75836.08193	47976.8004	47479.73324	506012.0127	2154377.816	276339.2119	87781.38656	83874.86228	26734.68599	42121.49865	34872.17763	356132.9408	43589.96718	76609.65237	134985.3356	37999.41494	36589.63991	82025.91271	34197.39327	63805.79639	45312.50855	52974.85205	49240.12303	261507.4491	83262.50006	52489.27725	37349.20416	34332.59287	184830.7451	45317.17493	32383.95793	76430.95046	98249.94674	80325.47995	33805.33334	51012.47059	98917.47412	23735.76282	40900.52363	64789.5976	43466.58092	5612720.11	28597.78194
Alanine PARENT POS	260235.569	8320379.063	99998.37985	513781.3249	296074.1834	135839.957	382518.0794	357146.959	345982.7436	163793.6258	134974.5126	253323.8909	91757.39404	157202.3131	355635.8418	269942.7713	295642.1124	143038.4736	277162.6521	256392.5084	307384.8305	260632.073	290352.0291	144703.4629	303046.3826	108158.0271	78668.76147	284607.4569	155164.5329	217457.5843	193331.9591	158614.738	314564.3685	194801.6365	242168.7831	157497.8488	198481.5792	135993.3058	86157.02676	231195.0816	207710.5602	252813.5307	234619.6281	311071.2257	336107.9428	115811.8965	235406.4079	143904.2276	377819.9159	220372.8689	161307.8761	7953092.702	191716.0536
Choline 60	6206.013166	1247.147566	4316.732292	4639.672728	5319.232811	4902.673453	6226.388483	3919.939357	2246.025002	1935.637486	2437.526853	8800.703278	2368.726205	4653.585505	5894.886955	4789.114788	1837.083034	2904.78114	3061.843256	3070.456244	5358.472738	4500.230814	5253.731781	3437.333549	3060.23259	4202.979307	4158.855387	2140.507269	1556.661132	5548.000584	3728.300582	8294.334368	4337.293304	2412.614166	5618.457816	4816.561144	7476.835387	4979.821303	4741.202137	3257.804667	4197.318462	4222.855091	7754.66902	2683.537967	2850.791433	2957.719368	8912.646374	2360.867176	7747.299345	2346.835815	2531.526425	1726.243395	3162.845953
Serine 60	9164.330256	26236638.69	6625.256379	14516.38431	6791.968412	13501.44114	9631.781064	13833.87112	14311.46766	18296.05894	6992.940059	29072.10412	8081.936317	3881.203606	23014.76476	11672.30852	12451.5457	7447.458149	11568.52007	5052.310978	9980.701319	12644.09708	6881.078385	9895.192334	16318.18045	10954.01015	15383.38432	9702.036356	20590.26498	18129.64452	12020.8746	19832.08315	17398.9711	6914.042265	6184.537545	17817.65251	5906.599698	19434.61306	5347.632481	8764.072146	5761.359257	13654.44829	19158.00082	6938.986389	2606.811191	4168.529302	11872.16876	10377.02257	20733.79911	8388.574821	4731.651543	20930128.44	4932.676748
Proline 70	1919.880098	10933790.44	1096.098133	1479.555161	2490.831976	1720.6801	2252.582777	1413.806914	1906.472402	3112.14932	1661.887108	3695.742392	1497.88257	1794.708344	1463.969483	2176.982487	1088.134334	980.9533683	1430.407082	2109.08933	1005.617432	1911.749492	1885.41569	1366.791806	1949.870942	2225.366152	1399.273205	1834.623824	2843.431058	1084.739868	1387.449206	2290.993471	1388.078729	1575.396893	1846.662594	1927.680641	2265.474216	2382.020203	1855.310169	1150.54225	908.3069575	2079.931393	4363.780443	2544.494062	976.9622581	867.038081	2097.710389	867.5626207	4730.903323	3092.152319	1075.710785	11404878.75	2028.666555
Valine 72	10933.39759	82964098.72	4393.351284	8686.559273	11839.87348	8995.587938	14214.73494	11854.8786	12503.54728	35276.43148	33840.84287	15707.72042	12371.65815	19507.31519	22862.93704	15281.76629	6616.219412	4843.301362	7604.551269	5295.537286	6826.39082	5477.851442	8438.909781	7764.681459	35321.98058	8869.440921	5773.417059	4084.12366	22615.12986	14048.23584	7552.592313	7926.854709	9718.274974	13812.6892	11029.76478	6466.332741	10851.14967	15730.5036	6001.434124	6891.415916	5154.078961	8409.467488	14819.22448	7566.731397	6892.762133	7475.556214	12079.57171	4231.142841	52678.57814	7253.522956	13744.71764	82498280.7	5777.480032
Valine 55	3703.051475	33191254.73	2550.460406	4128.407334	5797.091118	4919.914521	7206.877401	7851.895261	9780.7565	14141.26108	5272.745923	12988.15592	5624.878661	5635.619092	7807.537362	8575.285134	4134.70222	2092.795141	7032.053449	4733.769988	3447.361091	4648.94859	3627.168149	2661.789144	13068.1052	1462.420607	2698.490716	1991.493199	7171.783437	9819.474016	4682.078305	6243.410842	6849.189791	4316.713072	8783.518106	5522.645281	3948.308093	6168.739418	4466.265719	2795.472524	3549.805333	2960.713287	8988.638884	2568.964	8204.056013	2802.443013	3718.26637	2695.178835	15075.7993	4836.249764	3439.981456	32307953.05	3127.257057
Threonine 74 POS	83266.32923	46177569.03	21994.70288	94876.43187	25209.8707	104566.0938	97236.69176	71373.10473	62636.46682	75394.64791	42539.10242	59550.12782	44403.522	43136.5468	54276.83079	62653.23382	33045.91346	77694.82553	29788.16642	57955.27183	52383.71354	67742.0012	50824.28594	62423.54568	37869.98379	32620.33168	25639.58174	25422.73817	53505.9564	32912.88131	70662.84707	66381.73204	29123.48189	48481.89908	56066.4905	34417.50974	28822.55964	50463.72791	14534.79186	44458.07587	22560.77125	41892.27869	43709.1821	17544.54291	21399.39501	32635.83608	32574.76306	26299.65782	50951.13673	51398.93612	54521.21264	45417727.59	20259.10842
Threonine 102	21851.23717	26170481.86	13828.15733	19433.64272	17929.65492	9099.952369	53006.63047	24620.59747	354476.9065	256204.1013	179040.5608	152474.2297	114733.2191	167764.7721	57688.89813	121022.4668	162654.4445	114489.6271	94007.68238	88416.95998	112820.5704	67471.73616	75351.13163	100540.5728	78105.0428	61575.78475	107314.6225	55774.18406	115754.4491	169422.7727	141042.4162	149953.4818	109464.7813	109548.4657	96635.11861	79266.38539	139358.5972	117846.9573	69884.77282	152276.8679	136607.6231	146771.3969	166478.8267	91804.27918	138306.1011	58353.05264	163420.5001	60884.37218	49125.53854	36277.89839	132554.3744	26153328.42	19907.06345
Cysteine PARENT POS	5625.442812	1338762.25	26176.37069	143554224.2	148457194.2	142715519.7	141688395.7	136027035.7	1478155.496	148511526.1	227533.6444	139269489.4	140383043.2	136751358.1	141424286.7	145112702.1	529271.8735	1160683.891	138369925.5	1278325.12	433047.5303	271404.0803	150740239	640623.7117	636146.2249	229878.8145	155371.458	145361152.5	138839073.9	143917265.6	133077339.9	132506725.7	1022250.395	128942199.7	136969718.6	158546.7047	144719286.2	131904004	404315.4466	136018851.6	140427321.2	144088774.9	133178.0906	1018076.687	136169619.5	126689.0893	131278724.2	140139407.2	1151975.252	121849410.3	129649060.1	5131794.727	555155.3154
Cysteine 76	1259.034484	165973.8261	3579.613068	1390.197814	4955.319892	1892.145267	1586.760224	2293.538777	2573.856287	2471.365364	1347.684413	2161.684022	1144.970927	1498.713221	2652.475792	1020.625128	1605.457686	2366.472315	1973.072039	2094.773864	1638.270882	1696.835876	2021.908927	2287.652964	2297.381783	2002.080182	2074.752895	629.8759601	876.9512084	1947.962026	1310.383845	1492.135429	1252.19593	1198.624427	1149.184975	940.5432381	2298.78954	942.1370333	2669.72181	1416.512738	3187.258711	2036.156246	999.673166	1851.233013	914.0176921	2598.292455	1526.139835	2297.380088	1357.663557	1191.812477	1026.434151	150304.2333	1044.681685
Niaciamide 80	22004.62646	43159700.53	21910.54267	782029.1999	717712.4895	693915.8852	696218.5676	550015.3774	569708.0119	514775.7564	754015.3812	432599.0256	420776.3544	473012.9553	602933.6514	316963.0086	370098.8091	429751.9699	561856.0411	364275.3493	408982.7978	427016.6049	551056.225	292103.9558	345687.3381	391642.8859	532395.0552	308385.0652	330980.7968	375248.4432	490655.7632	320925.8053	348111.431	378294.653	473994.2042	265511.1044	331589.705	381479.0515	460937.3827	244883.5461	280525.9392	321394.4168	459198.0578	305470.603	359835.7076	384013.7411	597694.2289	316646.1826	348582.3369	379296.7389	530030.4555	36863605.23	14464.6348
Niaciamide 106	2075.187248	946460.9851	1898.603914	13091.36854	18207.25558	17460.69397	18391.21802	15580.59912	15899.15053	12158.9035	14755.06085	10206.72238	7813.753849	15772.91935	10638.61234	6281.853502	8805.274016	7674.71423	12899.13359	9011.654214	7723.430285	7553.768441	12143.70489	7399.504043	9782.926488	11570.08413	12434.55897	8874.142286	11006.37974	7187.264652	6700.689792	8178.581187	5057.534726	14274.17784	8832.877051	6960.127957	7911.402161	10329.15207	6808.867875	7955.119065	7966.80413	6581.465042	9145.041843	8243.103209	10953.49579	11219.74555	12705.30487	8660.329825	10184.78416	5891.970824	12713.28624	763417.3342	945.4411955
Isoleucine 69	10466.71437	79227592.69	5746.730751	9005.082339	4043.339997	6625.74013	10928.12077	11725.4203	13198.89185	26836.85679	19892.0213	19172.42699	2295.581264	12665.08915	10618.85888	13681.06389	11867.14541	1617.042239	9652.552924	4395.879696	2689.531621	5418.938341	6506.948112	2451.167295	24245.82026	5340.946277	4920.418376	3879.915253	14707.64761	8165.365202	2447.776343	8441.679942	3621.13049	13079.65342	11440.1513	5011.804439	2448.554234	7833.95153	2434.297392	3213.655724	2169.424333	3625.972087	53616.94314	2825.273444	2800.560207	4472.189246	5611.532505	1455.507091	25593.97263	6821.401653	9419.669482	79013548.73	1611.616204
Leucine 86	297.0648787	55485920.22	2119.466263	1005.339405	2294.380943	321.2950743	82100.21034	12411.51991	1495.652896	288.4276612	29145.29092	19048.69314	2789.50836	15787.94752	14908.59239	9234.186672	6810.097899	422.002387	2253.711136	847.9847431	5798.786846	712.078338	2766.171465	2136.236574	32043.71055	1065.856198	2780.866126	3972.280707	10287.97217	11202.94872	3235.369144	6711.762687	2443.285454	16972.83105	11271.73819	6013.946097	7227.337269	10381.33193	177.118226	590.808095	5286.493784	4047.771229	1362.852029	1147.35923	1770.507501	208.0913642	5354.346113	2199.294144	32305.98783	334.0405558	10625.479	52141570.26	490.7483024
Asparagine 87	160.7690451	1475441.739	532.3975837	7115.547404	8038.768496	9664.583795	1262.15296	790.0956071	476.1435808	331.6931044	1021.269358	58.57808401	399.3286703	883.9879544	1528.314049	496.3804055	738.766618	1475.249205	228.5335228	311.2262481	391.6430182	116.5879967	833.2514912	716.0509234	223.924539	191.7835497	965.2615795	2187.050488	2144.834081	706.0940934	1620.135901	1003.398565	227.0886259	543.0792624	405.1300318	904.4575743	959.4583205	736.6094086	607.1197736	696.6110137	282.6260784	162.1803843	1011.173674	223.0433673	566.8046391	363.9776516	249.2675965	548.6044481	748.0803783	765.6731866	1648.820901	1416336.584	3451.981472
Ornithine 70	306318.2758	47556.58152	20483.81427	3735.661856	8105.97279	4393.286779	5129.01175	3778.459937	4202.580869	3430.794641	3901.86015	20013.13589	2862.235546	4250.04632	4395.66097	4604.814298	3036.079044	2916.917769	3544.884199	4081.045871	5812.166838	2680.326794	4140.983336	2360.196791	5239.299072	3121.806706	4370.65311	2258.588766	2662.13765	3624.570912	3735.279888	11356.4474	4043.289791	3099.934972	2991.554182	3917.598481	3464.762395	4232.305279	2374.575374	4117.962903	2233.106209	2037.312573	4185.895667	3252.715375	2023.815778	2867.238718	4926.173045	3516.947992	6991.568432	5627.958638	3205.103154	9307.082006	1781.860849
pABA 120	4004.902176	170245.653	556.0472194	1133.118049	380.6610779	1089.998245	2283.057632	1162.395575	3631.347425	542.4707867	4649.957633	835.6954077	1694.453145	1336.026938	706.2029785	478.9294896	301.4122482	2944.013079	1341.287364	834.1418332	523.2021257	2108.328279	854.3847963	1304.708804	754.4392564	2712.013361	232.5974748	274.5162794	4319.976466	6139.388076	917.1967561	709.7398001	555.6389765	2699.528592	2673.521255	1200.852999	2470.075514	534.4102602	2294.296649	519.5689514	890.0375496	320.3640873	531.510303	92.90245085	3077.473011	3232.150247	563.2634752	3023.815213	236.0671778	673.8532147	1525.859065	98472.33317	2597.621222
Glutamine 84	10451.42369	95631681.4	20927.81458	4412.824967	6129.653676	4191.300866	4998.891885	12193.10312	6036.315962	3554.080841	2203.629399	5139.68155	1801.894908	7425.277189	4720.008744	2100.057851	1936.576002	3590.967084	6792.387509	3564.513365	3005.250033	1247.272092	5661.153672	4128.627198	5214.489393	3730.498848	2135.597524	1535.236356	2837.408224	2904.426542	3546.229493	2333.003489	3817.609164	3152.869503	2216.982617	1418.106818	3654.978135	2741.067378	1948.17819	1806.022843	1557.072064	1390.988818	1910.704343	3908.881957	3428.401263	1529.767538	3593.182524	3060.519257	3621.041882	2052.869352	3944.987261	90663055.55	6963.716763
Glutamine 130	616.6027086	181676.2272	1170.982506	558.4606304		203.2417061	210.7876887	582.8988114	926.6043086				189.2166382	130.667557		587.0763366		193.2115851	209.0771345		411.9688605		186.1213048		585.5274752			182.3349076		198.1267262		192.7363979																		544.5725031	149.4444059	159263.9265	712.5946314
Lysine 84	823660.1618	84130971.35	178037.1665	43410.55516	29232.69014	8609.020358	17947.28911	13143.69169	8935.680173	16359.72294	5048.2877	14300.66709	12697.72626	7356.193838	14984.6999	3839.121687	11441.25543	9600.491433	4828.204261	5627.625801	3205.807789	4775.511429	7436.256812	6176.854724	20364.23269	3026.912323	5784.525101	9570.73685	5951.211262	9759.147627	8945.929498	6256.262821	11946.97895	3155.953993	7331.029994	7238.821009	5315.016077	5411.118879	7780.131063	3713.906803	3488.82496	4727.411552	4878.608507	2223.924824	5792.619585	5911.413514	2856.544108	4107.70309	4681.606224	4147.963384	5597.368617	59461429.36	99004.73498
Methionine 104	7294.311648	84910841.05	39374.85605	9737.759163	4184.951747	3474.73332	1350.730421	2116.939365	8201.698439	1353924.586	9238.561639	8550.910863	2207.025741	4550.832685	2399.853763	2372.256892	1599.042081	1585.579898	4410.48729	2410.125075	1598.303536	1760.148895	3390.740689	2288.643744	5174.045797	1302.679532	2167.982686	944.3288717	3342.08864	4399.899242	1347.686274	4096.508155	3360.082843	5743.332282	4826.518993	1040.653553	1280.407123	1885.35901	1231.145697	1696.793771	1921.942041	2347.21587	1337.872037	1117.142356	2830.511649	1484.605748	3733.066001	1613.323388	17349.32755	1521.621356	1426.475792	76539937	14510.09539
Methionine 61	4473.193615	37421121.03	13570.1459	3604.076204	88.37485165	430.4609096	311.6855009	173.5901336	2134.099572	531590.6882	2945.966713	2570.206407	134.2914536	478.942339	439.9755948	441.3280041	204.027512	41.49727366	559.3986732			132.6238513	522.9747165	130.7896098	1218.006159	216.4659052	88.34048072	131.0366369	106.9844101	44.20852142	81.7239387	90.65725285	87.20655243	732.8865966	875.9131075	42.40771985	22.38058934	131.1160252	88.2325761		42.99689976	117.3978115	38.10886321		78.49598983		132.9244112		5634.301079			34003805.61	6534.44199
Histidine 110 POS																																																					
Histidine 83																																																					
Pyridoxine 152	3194.499233	39176355.62	4299.762694	5001.698152	7150.035755	8853.241151	6038.190227	5215.633476	5747.252329	2162.894881	7644.117137	2583.576106	4048.723349	3817.859534	3881.670918	5104.856257	3761.151139	4621.693812	2766.692372	1252.427866	5023.686417	5441.487019	1327.055587	3331.253591	3077.930256	2817.294223	1870.212228	1949.188102	3881.884525	3890.609794	5524.181116	5190.167498	3112.424105	3765.480125	3800.557083	3060.873047	2363.836964	6694.184974	4669.353698	4938.53727	3969.506947	2090.883219	2287.731807	2595.974469	4013.490614	1635.348447	3478.742922	4582.724226	2607.515318	4261.068978	2519.106423	40795428.98	3480.939658
Pyridoxine 134	324.3728005	33464601.65	473.4118281	190.3387944	491.7154532	579.1148239	434.1079037	136.399961	146.8404458	100.6361247	232.5074631	242.8179609	244.8483735	92.10961103	181.8067285	153.7988764	296.8754582	50.89663854	102.3321211	185.7222917	289.3349806	182.4510679	255.1124147	90.4664144	228.5402551	287.4753003	146.9292178	544.4722115	183.4471916	140.0827241	622.9798958	330.0189567	102.2291399	255.9255919	98.50509299	194.8217244	45.74494344	379.3777279	144.9939462	89.92938972	98.00213347	138.4996656	48.45180524	49.10507967	132.8338226	93.42338732	140.0579024	97.76855416	232.9693467	144.5955275	144.8185795	34889272.24	404.9014681
Citrulline 70	8446.940139	88434.66256	6596.327708	9700.338277	5137.269107	5680.24461	18601.49655	7174.721537	6574.974539	8869.35514	5671.569495	8652.183284	6241.576862	3579.007216	12898.46588	5309.431574	11629.79725	9156.599541	9090.663359	4880.497846	4924.174074	6372.947251	4773.32421	4833.604343	6929.97491	8178.722392	3248.337434	5646.345825	7488.323177	6249.278582	5094.743335	10399.859	6543.540319	5467.493619	6056.086303	10801.5476	5101.899406	12426.53652	8629.773201	3439.09432	3793.771193	5298.314117	7099.339122	8518.449967	4286.430245	2537.738905	8329.15532	4306.982423	10737.37972	7014.078242	5976.943727	59221.37538	8870.479391
Citrulline 113	1345.247623	1277.062633	968.5029975	972.5087324	270.8962592	443.6414606	443.0777577	270.4958045	310.7783765	290.3471429	272.7059427	689.7997346	575.7815673	89.91855936	362.4623527	1216.701631	598.4598415	419.4690396	622.123199	453.2114907	88.76768988	1071.80735	250.0782686	181.8819622	625.545689	586.6351056	754.0166184	169.7729291	526.6076939	477.4665961	799.7171116	525.7887006	292.9604945	542.9640935	365.8913008	247.7807073	871.0026818	680.5472464	660.6236548	421.9317234	269.9573394	438.5108443	796.8747864	173.006757	334.2164339	453.3221497	349.7902516	363.6014196	533.9366284	267.5445487	325.5671271	1778.066463	1272.674169
Tyrosine 136	10920.11069	93012701.45	10815.33783	8470.002723	12339.99012	9130.429368	12980.85901	3571.59267	10423.75999	12980.56019	14511.75212	17804.51601	4842.806209	10532.69781	8425.313109	10605.27156	13624.83534	8626.343773	9757.910116	2818.530211	8358.481627	5614.589749	8265.785228	4350.164483	21742.79665	4360.613189	6063.131524	3318.341709	10050.41251	11566.8752	3018.112088	13010.86461	10277.79315	11626.38588	6702.936906	4068.260963	5605.109871	17934.28381	4730.963335	4617.126372	6273.584956	3174.02102	26066.87942	9820.711572	7999.438525	2766.227572	10682.66822	6021.177077	19445.88686	3211.400362	6945.244302	84067217.41	3102.505293
Tyrosine 123	8862.078039	72796965.71	6565.788809	6751.935692	6558.086828	3657.760839	5268.729021	2738.334987	5251.707591	14065.57269	7496.465621	18360.83203	4883.008088	5701.801617	6071.792125	11284.25901	11513.10406	1175.819686	5218.144315	4164.089533	2136.893746	5624.149733	3894.459163	1522.467833	11426.67768	3714.176052	1750.409708	1871.695219	9247.638972	11639.61613	3264.153711	10793.21194	5522.364002	4498.812019	5532.225024	3364.606634	3054.6959	11101.77402	1657.511889	2094.900611	3571.257668	3808.342504	16838.85113	2975.658602	2739.067793	2504.877795	7052.07635	2083.937237	16306.93216	3044.097678	7093.456614	71520375.08	3174.510018
O-Acetyl-L-carnitine 85	7361.108044	4375.039458	9509.58781	31703.10934	23486.79529	23498.27512	17109.01542	52082.25416	39025.79956	34509.40768	41749.22365	12725.32512	16447.01068	46302.6413	135213.1596	33248.45113	33378.75646	8399.400671	186969.5006	19263.57903	25501.13794	6476.065311	26590.45551	2537.080328	21019.83274	3504.801961	8659.886546	29104.72963	14385.96765	16038.9655	9869.303703	43709.4466	24173.62274	12237.90741	20384.92898	37000.5415	7359.463556	80278.07653	3786.884186	17416.03897	24937.04928	24356.38561	8177.430758	30012.35628	4143.055943	8250.306156	39860.52642	10121.15341	30844.36347	10871.14526	7285.579206	1242.128368	7236.506045
O-Acetyl-L-carnitine 145	2110.079942	79.30624484	1391.401149	603.4222204	754.8135425	953.198438	673.1430042	1248.46768	500.7659659	859.9031168	1037.093064	781.4574579	416.2042044	3634.927965	3163.175905	1112.066366	978.4489626	312.132715	5742.297927	1553.196291	422.7922836	435.6010537	517.9102569	153.7834977	1716.188115	116.1813702	540.5228236	662.2718101	1037.381831	1062.633324	610.4874635	1379.88048	1841.9041	318.4418138	706.9380686	854.6427502	870.7044598	470.3982266	83.76235241	282.095514	2096.443455	1280.428528	1111.486354	858.2304561		831.0350119	707.1838774	634.2328872	895.7313872	554.4963369	1042.622152		157.3494708
Tryptophan 146	2645.35067	44731584.91	4945.583951	3018.059193	3203.040806	4914.138493	5734.740693	1941.51738	6186.561411	10387.92657	5789.973621	18886.33027	1670.760941	3201.682737	4769.715033	7191.507428	1655.907225	1497.242258	3746.095602	2917.60828	2208.306576	1636.510364	5629.080234	1367.493048	3432.766408	2848.55926	2809.10464	4765.924802	9058.394879	5834.618009	1694.719463	6573.055375	1448.587352	5003.361696	1606.996187	5683.85547	3880.401914	7093.682945	2201.306366	2388.985704	2253.167938	1808.531185	3916.355814	2636.840941	2127.16697	2959.80361	12623.37204	4446.08676	13974.54921	2728.193225	1542.789475	41810106.33	2249.745541
Tryptophan 118	914.8175578	15065545.62	70.56471765	268.7000466	317.0004133	591.1544423	550.1224978	132.4346306	818.5859483	923.8122507	233.7320143	5299.688061			269.1735478	812.8935144	527.1967289	87.42491063	313.005328	187.3295943	87.98393528	87.79486851	270.61659	134.1702477	416.3953644		288.0244597	315.8184123	491.1325956	999.4642566	88.75207688	1146.861074		715.0335518	41.46346948	768.3717379	133.1794959	1320.87178	44.28790328	177.4321688	266.9699395	177.5006574	596.0619925	226.8494155	88.3053866	92.48720963	2364.726568	91.17837889	819.4153641			14295404.58	
Pantothenic 202	9419.541514	9351297.382	9141.355377	7667.827916	6445.645297	16968.13505	8364.710714	7189.719339	205004.9178	168760.124	261049.9458	187764.5986	104612.9433	111511.109	88489.13095	151095.5534	116564.7866	141997.4162	112874.8016	179374.476	97055.69902	87147.94843	92664.90422	87489.28967	85422.07111	95586.22454	121920.629	94279.47782	112125.6448	96529.5238	70264.30973	290409.0577	212190.0616	245635.0964	74495.76429	174028.6437	138716.6666	154256.7478	81200.53013	109510.8713	239762.0945	101372.2572	137094.297	93816.51032	116455.7005	163432.2786	169198.3167	153287.3361	70173.2055	128421.8575	144827.366	9833880.111	5561.077095
Biotin 227	4729.174459	87691.34295	8598.994801	3830.193331	3347.878439	4846.405425	5661.569107	4625.452621	3127.039377	4677.088705	8351.042194	5857.880244	3990.675085	5451.884763	5150.032833	6827.185993	8294.084425	2405.835815	2597.178628	2626.248953	10448.45976	8363.588608	4227.391144	4373.018608	4961.98207	3160.300237	3487.608246	6604.737802	3518.323483	3541.956273	5378.067362	5585.591276	2757.91811	3764.415617	5837.812325	5671.718254	4610.856382	4717.205583	5273.03068	6837.113028	4442.289979	6615.134968	3428.672567	3945.961485	3478.222202	4428.913172	2840.547637	3534.947892	4508.381556	2954.234472	8137.232981	128760.9744	5044.934316
Thiamine 122	238.7210582	1099.980835	487.209916	268.3912205	360.430736	391.5944372	342.186909	346.7827396	210.3633849	559.6107659	274.2215321	266.2076752	740.1732677	304.4557999	249.8342907	387.7768731	487.034977	657.0186785	226.4289689	751.3023825	514.6872001	523.9651515	285.0545136	149.9622697	430.3282028	263.9978334	543.8990007	631.1892351	438.0300466	412.8181431	447.6358825	206.625993	412.7041599	1070.932207	226.0602746	264.2576592	383.0919159	599.3860964	441.396824	122.481513	507.3367752	318.6042114	288.8774473	259.1139502	382.4429096	497.7977278	308.989416	216.4250007	607.913814	467.784094	178.1903642	866.4764522	338.5431302
Penicillin G 289 POS	11872.93024	2821.081841	4287.820521	4695.901969	2751.384413	2343.472607	1419.661192	1562.235368	2297.783256	1674.926704	3302.304909	1397.701772	1509.905607	2306.017586	1333.711285	2785.216978	1886.419377	1082.3494	2159.436437	1276.737565	1212.558667	1751.577775	1853.916304	1403.86271	1907.188636	1682.123225	2757.588832	2748.509052	2508.960861	1711.50798	1227.374091	2967.825992	1618.604683	968.0576761	1700.442303	1256.342092	1681.378444	1226.769398	2210.083023	2924.870208	1468.951066	2378.362515	2803.85611	1021.668272	3025.901157	1682.876342	1819.604893	2957.115421	3681.60745	1271.848557	1495.932723	2223.583569	2235.693123
Fasnall 218	541.091407	314.4064916	376.2510143	419.3335385	314.9960556	713.4853532	475.8837309	249.9574922	481.7990739	344.4601655	716.7407326	10987.47963	14109.18333	13155.27692	12988.79923	32073.47955	28764.23391	41697.11488	51648.15568	143869.7757	99209.93182	144461.4628	181698.5211	152536.5084	204058.9854	128896.4591	216821.2723	147117.1108	219387.392	199808.9771	204988.8018	349270.8412	369399.835	266274.2216	243187.2635	255048.9394	417249.9541	276405.1242	384778.1594	735260.8517	766610.4469	757482.8553	744142.7062	1770925.699	2330779.405	3511647.409	2601310.125	3922145.434	4462606.88	3662052.185	4265052.343	8032.855052	792.2278583
GSK2194069 344	199.5107527	209.5905196	189.656351	229.2624044	90.12151474	316.0752547	206.2798567	486.4207168	205.1492183	202.7739913	176.8642564	251.9263264	324.522506	230.6312956	130.7168645	212.1493716	205.5083268	386.7548616	154.8493226	242.815571	365.0208007	149.9789991	240.982096	204.0452719	381.2405223	113.8973866	503.9695495	243.1373499	330.9340994	173.3294309	162.2901464	152.7574875	204.9699092	213.1346002	257.5344939	173.2050937	177.3293627	146.605848	195.1583963	190.3692479	378.8439451	148.7640811	346.9591577	142.4317593	215.742646	167.8692575	190.2395597	296.4500688	200.3136259	193.7653355	159.4802397	198.7899097	240.163159
Folic 295	11483.49142	4116431.312	8699.500078	6625.0152	11173.25501	5289.644219	9735.886327	7955.517852	8166.801191	12811.37888	10887.90539	12940.70507	6434.21632	19821.74408	10078.02677	15324.55387	8463.552593	6831.420736	9451.40724	9693.302034	13202.28729	7899.098702	4496.266068	9542.053315	8499.090362	8290.930125	15118.36714	13901.97801	9218.964681	6078.138675	7350.555651	7377.487526	11531.082	6344.084329	5528.267391	14763.74739	5253.882638	12004.8279	10453.09676	8011.71471	7857.252039	10370.79475	9481.731075	8605.110342	15723.78498	8019.768304	8743.411399	4649.596569	5405.579488	6846.754178	5010.156144	3933008.675	15234.51022
Doxycycline 321	483.6605931	542.3089532	456.4351613	492.5369621		162.2295246	242.1677303	446.0688386	340.4368019	171.8501357	542.4535906	307.1098576	84.9653466	463.5780455	489.1364386	1456.459882	457.7507481	389.7358763	622.2618491	220.5498757	337.7529829	84.88410403	338.3271755	313.3218317	455.1905621	427.2825619	621.9069746	323.7084919	472.3999082	255.0058052	377.1393261	531.2700692	238.6320056	426.5563277	439.7214799	232.5284965	84.95863084	510.7243297	242.8964431	84.97076907	464.7353248	519.3770638	235.7786091	669.8831763	310.0995677	326.6606882	464.2688496	237.9982003	315.7663421	246.135252	679.569472	269.5341922	478.7834397
Puro Heavy 121	864.9168655	422.7877662	260.8304765	674.2607823	599.6631892	1581.276136	1158.079625	431.2821831	462.3359362	675.0616229	900.3429381	355.599534	1773.756028	670.6264425	682.8313072	481.7407084	985.3993936	733.5029795	667.473339	505.557304	328.2499494	650.46887	408.2567506	477.6919119	390.7171725	443.5642801	428.1409887	437.375552	526.6090254	625.6114526	423.9278852	421.2692984	482.0710926	619.8047523	264.0332966	428.0802593	359.1396562	361.885329	384.7601241	312.535781	626.9274718	591.3425129	420.0346356	637.9497373	458.5860827	338.0009273	619.7846299	247.9179452	444.7876583	382.5263108	567.6900816	559.4175127	166.2431788
NAD+ 524	662.2470205	242.940353	958.0619344	1166304.68	1284193.41	1352037.283	1452215.042	2213822.483	4565778.071	7247743.82	11768294.39	2185979.607	4928598.9	7413465.445	13164459.35	2026769.503	4827757.386	8689583.111	13628016.8	2561617.118	5180220.288	7639341.531	13229983.73	2249411.328	4595516.205	7064611.093	10715277.55	2193797.186	4356694	6181344.959	10873074.86	2334221.182	4393929.023	6320846.135	10603973.31	2270994.567	4522157.374	6935620.209	12897062.95	2043718.058	4274482.111	7028954.255	13049580	2339968.101	5303113.841	7866695.234	13482104.33	2254012.446	5426354.293	7910411.95	14655656.05	12430.16367	1888.873168
NAD+ 428	158.2133268			1550155.766	1663642.976	1744408.372	1929440.483	2777378.789	5845701.556	9497253.347	15353271.59	2874377.402	6174492.81	10148102.72	16654158.3	2546581.768	5870835.335	10834114.76	17804938.39	2915050.456	6550432.107	10180981.21	16629235.29	2977192.176	5917324.309	9012658.724	13704525.83	2774095.754	5286602.224	8161955.914	13133838.97	2803197.274	5395096.565	8106198.691	13984489.02	2723440.306	5837446.246	9182661.74	15733214.3	2623421.459	5405391.614	8879833.059	16673272.94	3077395.479	6446498.924	9795862.971	17300826.98	2728689.078	6652689.723	9946083.528	18710796.63	10598.39892	2299.370603
NADH 649	2379.41265	524.2448375	652.7697944	4175098.567	4020720.869	4272276.583	4438555.526	5022858.044	3965116.225	3569716.992	2335343.667	5020680.164	4211202.821	3164851.539	1616027.754	4210322.927	3338492.488	2341705.943	837260.7811	4696125.148	4024225.411	2898811.971	1175843.186	4617573.176	4143197.602	3111656.203	1549324.132	4212940.174	3762491.476	2668842.452	1318374.778	4136517.318	3868921.874	3058741.918	1709406.202	4144737.885	3539095.325	2549973.169	701358.8719	3663322.581	3461556.178	2247945.612	513916.601	3662435.532	3656309.843	2234490.81	825368.6418	3735407.526	3163971.326	1676234.283	325154.3428	592.3856556	649.5400844
NADH 348	133.3233759			1806343.077	1892781.093	1954257.737	2086863.561	2322735.216	1900360.726	1585450.437	1047489.792	2293566.304	1864651.871	1345569.364	675875.1116	1916892.469	1512869.192	1079567.881	371688.7317	2069378.513	1819830.986	1227409.245	573711.6807	2188867.338	1912570.436	1353396.158	675025.7114	1910201.589	1653426.358	1229504.195	583452.4563	1783026.588	1774593.043	1372694.38	745552.9818	1848478.387	1709173.01	1165849.683	345472.4612	1701808.561	1479963.848	1128364.767	261169.2595	1751482.129	1625651.62	1034220.457	369612.3071	1669469.685	1455709.758	757142.753	178966.5304	240.1840293	
Methylcobalamin 147	586.3905816	797.0542625	251.3261128	517.8788848	401.1393411	494.8586948	386.1262828	458.040774	518.0373575	251.4518488	567.9752085	726.4283525	298.7388137	789.7852394	501.4080847	420.3743381	339.4577085	282.016122	344.2088003	439.161668	140.8953015	266.8813781	649.1718894	391.9219582	212.8877445	497.4308103	463.7223109	618.7020285	216.0696083	393.0165768	342.3104175	381.806815	350.135461	448.3333384	294.0803975	450.5394026	278.3130856	472.5041996	503.4507067	457.0188237	455.5624449	298.8741203	358.7501945	262.4286611	398.7317209	764.3522682	229.8534007	310.3477438	559.3385986	482.6165554	529.4910124	603.6038686	378.663487
Methylcobalamin 636																																																					
Cyanocobalamin 147	247.2480388	703536.2225	166.0046454	360.381629	413.2260327	371.9524408	279.3777099	161.194312	160.7634149	197.9705943	409.4779704	124.1232389	125.0666814	125.4321363	198.9782415	292.8808793	168.6086834	206.7473873	249.1894844	238.4874489	208.8064407	158.7282126	168.787509	240.4309591	212.2487095	291.0436215	125.6086569	124.1447813	253.5473005	331.8021148	247.4234176	211.434392	199.934639	124.4455716	169.863411	166.1808754	250.196091	162.2981043	208.8403162	166.7477861	162.1706172	251.9080552	211.5920167	83.64874238	281.2411879	161.7322387	124.2860881	168.840157	128.4501349	84.11156312	371.0280022	663909.476	165.4789839
Cyanocobalamin 457		131508.5664																																																		118771.9209	
Adenosylcobalamin 147	185.626872	147.2118897	78.15343386	152.5943123	81.22791254	138.2925556	110.7336291	59.69292264	109.5170902	200.6046049	163.3520545	209.3833186	184.2663283	131.2133471	82.59545069	70.9411804	147.1921631	80.36745585	124.5001904	119.5386402	138.0027013	90.19887943	150.8978682	125.5069347	223.726582	115.428221	73.5872559	187.7654001	199.8547301	185.0184181	134.7839442	74.80281103	314.0053473	83.50205735	163.2394457	133.7555741	163.2517501	288.1904781	349.9619161	87.86359379	157.3980864	207.0993141	129.3724864	54.68065727	259.8943333	120.374193	151.9766845	221.6739114	137.9559497	81.189788	123.3296962	81.75414436	134.3644135
Adenosylcobalamin 341																																																					
Acetyl-CoA 303	246.3752969	65.94355852	84.3469222	123.3676655		151.3005364		103.9290182	72.25675886	52.00672236	145.8294808		356.679514	117.9210192	228.3683355	117.7274835	102.2837827	75.09989892	244.6638614	73.66108005	59.77955364	222.3732642	122.6107999	72.45123887	138.7002804	70.42259827	62.46707864	225.9839794	50.8776509	77.42355906		237.4506531	237.0255288	60.01784488	154.9021361		170.9549256	152.1312174	125.7871893		151.9420405	131.4563667		104.5547555	85.52726032		103.2111298	155.607333	121.0829109	132.7152936	84.69085309	72.26049276	
Acetyl-CoA 428																																																					
Malonyl-CoA 303	418.0385531	244.5897215	80.74794617	286.4470341	83.0325988	38.05018988	79.97521573	74.8699742	125.6225956	169.9134487	80.75561291	192.1548961	68.9948939	113.3882053	134.5489557	247.9722031	150.3022072	167.320822	68.25811172	120.7686742	102.3031207	80.29914668	37.46610567	178.1056833	138.977226	158.2111496	142.9420165	123.7885524	204.3753012	74.47504893	108.0120606	106.4212517	108.8377631	35.54223538	67.35393924	82.73441774	39.81707403	111.6725334	84.07309132	40.19644894	112.989415	120.0379113	37.00086297		41.00535077	80.23199681	273.0102547	242.7688712	83.20450469	37.75920216	39.5362049	110.2504161	40.62885382
Malonyl-CoA 428																																																					
Myristoyl-CoA 428	67.9725303	110.3810502	68.39358804	35.47006616	103.3291432	70.13528799	126.7195631	114.1355671	67.61348522	83.41161297	43.41227816		84.0176871	249.3676749	42.50088399	107.6211317	103.2179471	71.85999771	108.6971323	82.75770543	82.4498157	127.5195781	70.94637579	83.80430991	34.47744604	107.0897678	147.5905343	75.12148193	41.00202359	108.0695452	106.3919875	207.6519047	84.09700054	73.52528717	41.99820575	106.3018983	38.18807688	72.16754338	75.16738334	41.80021383	42.70592089	84.70442995	42.63525177	82.18846083	42.01905309	72.12518041	42.07985229	170.2654727	76.93312961	82.71083122	70.30726425	45.05640526	79.98167148
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compound group name	expected retention time	retention time	transition	pubchem id	kegg id	regno
Urea 44	Urea	4.13	4.17	61.0 / 44.0	1176	C00086	37188
Glycine PARENT POS	Glycine	6.98	6.9	76.0 / 76.0	750	C00037	37085
Alanine PARENT POS	Alanine	6.42	6.43	90.1 / 90.1	5950	C00041	37109
Choline 60	Choline	9.91	9.78	104.1 / 60.1	305	C00114	37073
Serine 60	Serine	7	7.03	106.1 / 60.0	5951	C00065	37123
Proline 70	Proline	5.22	5.23	116.1 / 70.1	145742	C00148	37110
Valine 72	Valine	5.06	5.05	118.1 / 72.0	6287	C00183	37484
Valine 55	Valine	5.06	5.06	118.1 / 55.0	6287	C00183	37484
Threonine 74 POS	Threonine	6.25	6.08	120.1 / 74.1	6288	C00188	37113
Threonine 102	Threonine	6.25	5.89	120.1 / 102.1	6288	C00188	37113
Cysteine PARENT POS	Cysteine	6.22	6.66	122.0 / 122.0	5862	C00097	37316
Cysteine 76	Cysteine	6.22	6.15	122.0 / 76.0	5862	C00097	37316
Niaciamide 80	Niaciamide	2.54	2.66	123.1 / 80.0	936	C00153	37778
Niaciamide 106	Niaciamide	2.54	2.66	123.1 / 106.0	936	C00153	37778
Isoleucine 69	Isoleucine	4.36	4.4	132.1 / 69.1	6306	C00407	1871
Leucine 86	Leucine	4.1	4.12	132.1 / 86.1	6106	C00123	42493
Asparagine 87	Asparagine	6.68	6.68	133.1 / 87.1	6267	C00152	37114
Ornithine 70	Ornithine	11.6	11.71	133.1 / 70.1	6262	C00077	37139
pABA 120	pABA	3.88	3.87	138.1 / 120.0	978	C00568	37770
Glutamine 84	Glutamine	6.58	6.52	147.1 / 84.0	5961	C00064	37346
Glutamine 130	Glutamine	6.58	6.51	147.1 / 130.1	5961	C00064	37346
Lysine 84	Lysine	12.12	12.41	147.1 / 84.1	5962	C00047	37121
Methionine 104	Methionine	4.61	4.58	150.1 / 104.0	6137	C00073	37371
Methionine 61	Methionine	4.61	4.59	150.1 / 61.0	6137	C00073	37371
Histidine 110 POS	Histidine	7.3		156.1 / 110.1	6274	C00135	37119
Histidine 83	Histidine	7.3		156.1 / 83.1	6274	C00135	37119
Pyridoxine 152	Pyridoxine	2.72	2.67	170.1 / 152.1	1054	C00314	37154
Pyridoxine 134	Pyridoxine	2.72	2.69	170.1 / 134.1	1054	C00314	37154
Citrulline 70	Citrulline	7.05	7.09	176.1 / 70.1	9750	C00327	37494
Citrulline 113	Citrulline	7.05	7.17	176.1 / 113.1	9750	C00327	37494
Tyrosine 136	Tyrosine	5.63	5.49	182.1 / 136.1	6057	C00082	37107
Tyrosine 123	Tyrosine	5.63	5.48	182.1 / 91.1	6057	C00082	37107
O-Acetyl-L-carnitine 85	O-Acetyl-L-carnitine	4.19	4.16	204.1 / 85.0	7045767	C02571	49952
O-Acetyl-L-carnitine 145	O-Acetyl-L-carnitine	4.19	4.18	204.1 / 145.0	7045767	C02571	49952
Tryptophan 146	Tryptophan	4.69	4.72	205.1 / 146.1	6305	C00078	37505
Tryptophan 118	Tryptophan	4.69	4.73	205.1 / 118.1	6305	C00078	37505
Pantothenic 202	Pantothenic	2.8	2.65	220.1 / 202.1	6613	C00864	49832
Biotin 227	Biotin	3.2	3.21	245.1 / 227.1	171548	C00120	37035
Thiamine 122	Thiamine	10.12	10.09	265.1 / 122.1	1130	C00378	37152
Penicillin G 289 POS	Penicillin G	2.61	2.65	335.1 / 289.0	5904	C05551	43291
Fasnall 218	Fasnall	1.98	1.84	339.2 / 218.1	16230362
GSK2194069 344	GSK2194069	1.58	1.34	429.2 / 344.1	67376285
Folic 295	Folic	7.88	7.79	442.1 / 295.0	135398658	C00504	37083
Doxycycline 321	Doxycycline	2.57	2.66	445.2 / 321.0	54671203	C06973	21328
Puro Heavy 121	Puro Heavy	1.69	1.58	472.2 / 121.1	439530	C01610	51097
NAD+ 524	NAD+	6.2	6.11	664.1 / 524.0	5892	C00006	71883
NAD+ 428	NAD+	6.2	6.11	664.1 / 428.0	5892	C00006	71883
NADH 649	NADH	6.12	5.99	666.1 / 649.0	439153	C00004	42581
NADH 348	NADH	6.12	5.99	666.1 / 348.0	439153	C00004	42581
Methylcobalamin 147	Methylcobalamin (Vitamin B12) charge 2	8.9	9.12	672.8 / 147.1	123134034	C06410	49959
Methylcobalamin 636	Methylcobalamin (Vitamin B12) charge 2	8.9		672.8 / 635.8	123134034	C06410	49959
Cyanocobalamin 147	Cyanocobalamin (Vitamin B12) charge 2	4.2	3.99	678.3 / 147.1	5311498	"C02823	"	49959
Cyanocobalamin 457	Cyanocobalamin (Vitamin B12) charge 2	4.2	4.39	678.3 / 456.8	5311498	"C02823	"	49959
Adenosylcobalamin 147	Adenosylcobalamin (Vitamin B12) charge 2	7.5	7.6	790.3 / 147.1	70678541	C00194	121148
Adenosylcobalamin 341	Adenosylcobalamin (Vitamin B12) charge 2	7.5		790.3 / 341.1	70678541	C00194	121148
Acetyl-CoA 303	Acetyl-CoA	5.75	5.87	810.1 / 303.0	444493	C00024	50043
Acetyl-CoA 428	Acetyl-CoA	5.75		810.1 / 428.0	444493	C00024	50043
Malonyl-CoA 303	Malonyl-CoA	8.1	8.08	854.1 / 303.0	644066	C00083	50143
Malonyl-CoA 428	Malonyl-CoA	8.1		854.1 / 428.0	644066	C00083	50143
Myristoyl-CoA 428	Myristoyl-CoA	3.72	3.61	978.3 / 428.0	11966124	C02593	37846
METABOLITES_END
#END