#METABOLOMICS WORKBENCH dmukha_20240809_084437 DATATRACK_ID:5092 STUDY_ID:ST003411 ANALYSIS_ID:AN005602 PROJECT_ID:PR001941
VERSION             	1
CREATED_ON             	August 16, 2024, 2:56 pm
#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                   	Intracellular and medium metabolomics for BT-474 cells treated with a range of
ST:STUDY_TITLE                   	C75 concentrations for 24 h (C75 MRM included)
ST:STUDY_TYPE                    	Intracellular metabolomics, medium metabolomics
ST:STUDY_SUMMARY                 	Intracellular and medium metabolomics for BT-474 cells treated with a range of
ST:STUDY_SUMMARY                 	C75 concentrations for 24 h (C75 MRM included)
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                    	15
ST:TOTAL_SUBJECTS                	45
ST:PUBLICATIONS                  	Submission Pending
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	60
SU:GENDER                        	Female
SU:CELL_STRAIN_DETAILS           	BT-474, breast cancer cell line
#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 | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank.mzML
SUBJECT_SAMPLE_FACTORS           	-	02 DMEM/F12 no adds	Sample source:NA | Sample Type:QC | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-DMEM_F12 no adds.mzML
SUBJECT_SAMPLE_FACTORS           	-	03 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	04 C75 0 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	05 C75 1 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	06 C75 5 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	07 C75 15 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	08 C75 20 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	09 C75 40 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	10 C75 100 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM cells.mzML
SUBJECT_SAMPLE_FACTORS           	-	11 C75 0 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	12 C75 1 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	13 C75 5 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	14 C75 15 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	15 C75 20 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	16 C75 40 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	17 C75 100 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM cells (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	18 C75 0 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	19 C75 1 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	20 C75 5 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	21 C75 15 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	22 C75 20 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	23 C75 40 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	24 C75 100 uM cells	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM cells (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	25 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	26 C75 0 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	27 C75 1 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	28 C75 5 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	29 C75 15 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	30 Bottle med	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Bottle med.mzML
SUBJECT_SAMPLE_FACTORS           	-	31 C75 20 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	32 C75 40 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	33 C75 100 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM med.mzML
SUBJECT_SAMPLE_FACTORS           	-	34 C75 0 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	35 C75 1 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	36 C75 5 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	37 C75 15 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	38 Bottle med	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Bottle med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	39 C75 20 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	40 C75 40 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	41 C75 100 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM med (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	42 C75 0 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 0 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	43 C75 1 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 1 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	44 C75 5 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 5 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	45 C75 15 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	46 Bottle med	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Bottle med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	47 C75 20 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 20 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	48 C75 40 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 40 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	49 C75 100 uM med	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM med (3).mzML
SUBJECT_SAMPLE_FACTORS           	-	50 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank (4).mzML
SUBJECT_SAMPLE_FACTORS           	-	51 DMEM/F12 no adds	Sample source:NA | Sample Type:QC | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-DMEM_F12 no adds (2).mzML
SUBJECT_SAMPLE_FACTORS           	-	52 Blank	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank (5).mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	For medium metabolites, 100 µl of medium was mixed with 400 µl of 100%
CO:COLLECTION_SUMMARY            	methanol (80% final). For intracellular metabolite samples, the medium was
CO:COLLECTION_SUMMARY            	aspirated, and cells were washed with PBS volume matching the volume of the
CO:COLLECTION_SUMMARY            	medium. Metabolites were extracted with ice-cold 80% methanol. The volume of the
CO:COLLECTION_SUMMARY            	solvent was 500 µl per 6-cm Petri dish (scaled according to the ratio of
CO:COLLECTION_SUMMARY            	surface areas for other cell containers). After adding the methanol solution,
CO:COLLECTION_SUMMARY            	cells were scraped from the plates, and all the content was transferred to
CO:COLLECTION_SUMMARY            	Eppendorf tubes.
CO:COLLECTION_PROTOCOL_FILENAME  	DM_metabolomics_samples.txt
CO:SAMPLE_TYPE                   	Breast cancer cells
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             	Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated
TR:TREATMENT_SUMMARY             	with various C75 drug concentrations.
TR:TREATMENT_DOSEDURATION        	24 h
TR:TREATMENT_VEHICLE             	DMSO
TR:CELL_GROWTH_CONTAINER         	6-cm Petri dishes
TR:CELL_MEDIA                    	RPMI-1640
TR:CELL_ENVIR_COND               	37C, 5% CO2
TR:CELL_PCT_CONFLUENCE           	~70%
TR:CELL_MEDIA_LASTCHANGED        	24 h before collection
TR:TREATMENT_COMPOUND            	C75
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites were extracted with ice-cold 80% methanol, and medium
SP:SAMPLEPREP_SUMMARY            	samples were extracted with 100% methanol. The samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	18,000 g 4C for 20 min. After transferring the supernatant to new tubes,
SP:SAMPLEPREP_SUMMARY            	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          	Intracellular metabolites and medium metabolites
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (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: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              	02/05/2023
AN:DATA_FORMAT                   	.WIFF
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Data were analyzed with SCIEX Multiquant 3.0.3.
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:SOURCE_TEMPERATURE            	500 °C
MS:SPRAY_VOLTAGE                 	-4500
#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 C75 0 uM cells	05 C75 1 uM cells	06 C75 5 uM cells	07 C75 15 uM cells	08 C75 20 uM cells	09 C75 40 uM cells	10 C75 100 uM cells	11 C75 0 uM cells	12 C75 1 uM cells	13 C75 5 uM cells	14 C75 15 uM cells	15 C75 20 uM cells	16 C75 40 uM cells	17 C75 100 uM cells	18 C75 0 uM cells	19 C75 1 uM cells	20 C75 5 uM cells	21 C75 15 uM cells	22 C75 20 uM cells	23 C75 40 uM cells	24 C75 100 uM cells	25 Blank	26 C75 0 uM med	27 C75 1 uM med	28 C75 5 uM med	29 C75 15 uM med	30 Bottle med	31 C75 20 uM med	32 C75 40 uM med	33 C75 100 uM med	34 C75 0 uM med	35 C75 1 uM med	36 C75 5 uM med	37 C75 15 uM med	38 Bottle med	39 C75 20 uM med	40 C75 40 uM med	41 C75 100 uM med	42 C75 0 uM med	43 C75 1 uM med	44 C75 5 uM med	45 C75 15 uM med	46 Bottle med	47 C75 20 uM med	48 C75 40 uM med	49 C75 100 uM med	50 Blank	51 DMEM/F12 no adds	52 Blank
Factors	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:NA | Sample Type:QC | Drug Treatment:NA	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75	Sample source:NA | Sample Type:Medium | Drug Treatment:NA	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75	Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75	Sample source:NA | Sample Type:Blank | Drug Treatment:NA	Sample source:NA | Sample Type:QC | Drug Treatment:NA	Sample source:NA | Sample Type:Blank | Drug Treatment:NA
Formic PARENT	296310.9057	6380568.823	710934.5486	1236211.379	870143.9911	978829.0333	896239.4447	468111.7721	1403680.572	4492813.527	2412953.748	481927.8927	1031396.816	867797.8059	1330579.803	3024819.866	514984.5457	1084861.228	1092126.894	337317.8923	276375.2834	1223026.231	1113674.26	605925.6748	319231.4665	5669864.322	13880737.53	3488678.189	1349127.652	4931117.634	7300639.278	1367999.508	6492624.678	7100654.921	9539846.493	6989872.443	1143429.147	2718084.873	9841663.055	8981395.729	3121112.278	2219619.838	4247885.876	3243902.144	6189676.61	8715589.622	9893029.429	2295821.667	1342575.681	593201.8607	5657942.963	361819.7833
Acetic PAR	515056.0685	310620.2318	173206.1908	90712.24444	2620695.679	44451.49164	245288.6009	69572.14457	111881.1456	81850.11654	191489.7665	419216.8908	83714.01037	1835816.342	22524.59826	5946603.731	285314.8408	3749.74159	406759.127	2456545.602	23266.7025	87245.62812	64528.50094	78051.46204	1793366.499	27547.29261	16392.57203	12794.12802	66295.43354	20566.97251	24621.38075	232386.9367	79563.25438	45677.47991	20309.5254	33231.68704	29215.0073	15515.69274	289168.3914	11651.9481	99176.31979	142518.704	21735.01721	12299.97947	114657.9746	79484.74223	470420.6745	127871.9011	40597.94226	1460962.77	900634.1057	448139.2827
Propionic PARENT	37031.88964	5413.221905	12776.32904	674735.5406	691104.029	632174.8216	761347.7946	791749.2685	825461.4996	705221.0754	500782.7329	712088.4769	758870.358	675689.2213	726795.3808	822869.3223	615212.6077	748831.2448	656275.5377	699359.2024	745275.5668	824423.7411	637215.1663	535582.3062	1458623.337		4230283.282	8448401.891	8474380.796	4881163.101	4274416.396	5156764.622	4713860.677	4671855.116	5021745.524	8709678.158	9331547.127	4061776.177	9289667.603	9244209.794	4717460.371	6375678.244	4415047.78	4181095.135	4638926.988	2653986.666	8959251.528	8658158.799	9666128.277	18662.16081	2522.034901	6514.006933
Pyruvic 32	50889.667	31585077.32	93236.681	1645081.421	1491557.121	1553456.659	2058610.808	1933495.012	2031787.715	2140960.207	1750112.587	1887798.312	1516795.014	2006678.981	1966977.543	1986186.513	1423182.647	1802480.889	1502104.383	1661900.442	1720742.216	1642265.448	1508943.292	1635350.147	27797.85854	6517494.804	5790361.92	5808138.268	5838874.17	66192.99	4891382.528	5784537.456	5708094.891	6871176.782	5712505.326	6077103.998	5761536.352	67684.90204	5820861.568	6080440.45	4905042.3	6466178.734	5700219.225	5771896.459	5212866.544	63646.29845	5776183.759	5410339.014	6242272.654	104912.515	34436184.28	80815.258
Alanine NEG PAR	1182.349996	4442762.726	10221.99556	10786728.49	11645516.49	11373127.07	12676946.25	12069837.72	11087537.65	12336393.07	10704088.7	11087843.18	12336671.88	13092704.5	12099499.57	12576916.58	13588746.81	10844148.54	11850245.54	12573497.15	13276201.53	12270066.21	11281670.06	12459763.8	3313.779872	5889648.665	6425156.167	6672986.33	6266063.853	1634102.828	6341590.837	6042115.595	5798187.556	6460025.162	6372465.311	6572817.18	6058767.228	1606600.277	6074957.665	6265744.538	5654253.933	5707091.195	6252518.223	6284477.8	6438057.761	1610934.856	5824185.287	5969780.427	5599291.877	1019.167633	5622968.641	3995.028623
Butyric PAR	525072.7532	2990346.253	184165.3726	3217633.839	3121114.541	134296.6996	178772.1016	145834.9152	3647477.366	3705097.172	180628.567	539600.6348	3227046.459	143427.0588	3525544.469	254068.236	3468985.468	3152988.153	2938001.98	3060177.965	149536.1772	122588.7726	3207579.026	119345.0932	691543.4252	154749.4775	1134185.67	4586033.913	4857779.157	106184.5637	161501.4836	926693.1456	831169.9348	5505114.793	4641358.71	4975781.4	4773734.916	179822.152	183435.3664	1087788.066	158788.4155	143811.9043	4622212.592	4725821.214	4641578.156	1107314.988	4658678.13	4600018.282	222074.6194			60364.27016
Lactic 87	6835.553605	6415.172635	7066.218099	903827.2801	1104408.587	929222.0594	1238687.84	1059668.904	1051389.893	1193864.601	957265.0943	1078105.667	1016342.934	1141706.018	1128133.236	1064042.469	1187658.427	952453.4972	962072.496	983136.8726	1082875.667	1074349.891	954126.6367	956254.1196	8592.367709	4696507.645	4730250.271	4940040.818	4913822.9	197401.3998	4884226.797	4796070.312	4990030.798	4838243.575	4700269.69	5323449.83	4751646.126	164012.7912	4824899.368	4884388.639	4709171.516	4487948.312	4768610.955	4846186.18	4658183.031	154246.5616	4796755.565	4413011.636	5270091.001	8806.237937	5912.401685	7109.931468
Lactic 71				1353444.13	1659444.497	1361369.432	1879739.092	1640941.07	1633148.464	1752550.577	1462146.836	1612336.608	1494013.446	1665648.083	1691875.001	1615666.512	1732609.508	1410477.496	1447177.543	1492201.281	1617675.272	1630812.22	1427629.975	1440292.787		6988077.597	7520440.56	7469583.525	7601946.036	280491.7229	7341216.703	6958582.028	7525279.079	7239854.649	7422479.836	8131859.376	7219740.769	96403.03238	7380717.568	7585166.146	7055238.922	6710585.85	7189369.605	7461022.591	7170755.679	266790.5257	7252841.876	6946943.337	8022094.328		404.3804207	
Malonic 59	65471.617	58618.17802	46034.83022	97388.27971	240407.448	121675.3758	95433.44264	105938.2763	85040.6155	252275.7114	324190.0888	75228.29202	68100.67	97929.22187	94104.92272	49420.92911	124794.5926	57435.68001	49151.47039	54610.08368	54473.84282	82663.56709	37791.35545	88518.94741	48347.94516	94654.24611	96196.78103	87648.03796	101665.2624	107705.6941	131719.0404	93745.7498	88920.06766	92625.95495	90870.2064	82068.73114	105547.4338	61382.53047	133654.3627	152586.6283	85108.11307	119070.2647	147975.6496	108232.3684	167863.7318	100548.9444	107973.7691	120885.2225	101479.6873	20391.3892	62282.33843	36818.92324
Fumaric 71	32821.80588	59144.22913	23341.42806	5235225.525	4738478.412	5028791.077	5738800.185	5408265.878	5109120.446	5274396.783	4760830.474	4511927.404	4613166.059	5206252.215	5083185.949	4645914.279	4702573.559	4402628.343	4809362.358	4600430.078	5084250.672	4593296.085	4290662.857	4763868.607	25082.43905	229389.5625	205416.8689	235222.005	252661.2511	98634.08546	262744.5818	311195.2501	289419.437	233825.1536	232190.0447	291111.2091	235051.9752	102801.4273	260002.3874	290643.4987	253771.6789	260826.6144	222531.7688	251831.0097	240266.0259	99608.98261	282387.464	231295.3805	288067.8388	21708.33537	27085.64512	39596.44358
Succinic 73	126491.2429	323425.1933	75052.84178	2194067.936	2548210.726	2817711.44	3686689.754	2011043.585	2098742.829	3505185.56	2543953.921	3265384.531	2529037.523	3208676.855	2047171.084	2029422.153	4213085.245	2434799.87	2511982.884	2283485.09	3070520.912	2175566.349	1842420.077	3668440.579	108564.2488	1102130.262	1144152.834	1160930.887	1151284.606	968803.4853	1118796.838	1085569.904	1134156.626	1281279.36	1598398.075	1226386.221	1086633.963	988304.0563	1164362.64	1155958.621	1184591.806	1065051.844	1529221.198	1145170.775	1167588.004	1067931.602	1136563.844	1292083.686	1066670.844	80024.4865	394238.7791	113555.9144
Succinic 99	82228.71985	31355.33354	21640.40504	257673.4166	301705.3024	339892.216	438973.3381	229002.876	253408.6337	413561.3856	314592.6796	384176.5036	307007.3691	383329.6447	233691.1042	240605.5854	494919.7496	291977.8107	286387.147	276518.6553	350111.0001	250947.7945	221784.1421	407992.9612	23452.26059	133187.4036	145747.8886	136712.6181	156064.1308	130301.6446	153381.666	128532.0576	136493.8988	156231.6697	188326.3015	149718.3944	134588.5979	128612.1791	137601.0766	136442.3229	137435.3373	121419.6177	185302.925	128332.3892	133086.2269	124931.6909	141082.4363	161861.9938	124456.5739	24286.71809	35964.01472	19044.88694
Cysteine PARENT	24346.05709	158060.5376	10514.74957	452262.3379	472811.8719	399283.8333	790137.9051	538932.3681	650743.7521	539350.9133	713377.4431	678504.1263	656700.4054	778608.7523	635800.8863	673924.8763	838371.6469	672071.1192	627325.2219	1004147.162	733360.759	1109003.702	773443.8574	644580.2014	4081.199028	108448.2967	92287.42703	73408.22162	124526.9262	99880.07833	147347.2822	123646.9293	110771.2391	123778.9622	54659.04542	40984.13357	83914.22069	71338.69796	129176.8493	38766.33973	83350.95101	112751.388	58440.0477	79516.96213	119237.5698	67879.80773	100884.5655	91609.3992	105665.546	3248.826901	1467716.009	3776.846578
Taurine 80	2879.734465	213236.168	6555.479108	32392775.39	34861736.73	31168865.85	36342914.07	35968808.52	34229842.45	35658116.81	32998682.79	34173848.64	35129893.99	34724029.9	34918402.07	33680206.59	35007554.18	32332473.14	32814569.79	33187977.54	34032101.58	34081415.48	33947415.8	34385479.83	15418.55608	1390484.271	1390165.954	1394051.501	1381421.659	775598.8374	1364859.949	1355499.168	1422876.226	1305936.052	1419369.002	1386185.792	1462537.425	767954.2835	1418472.415	1376854.768	1329983.468	1453611.805	1423966.088	1359353.201	1300185.06	802840.3809	1402930.773	1584149.04	1464123.896	5685.435202	194369.6207	4542.847489
Oxaloacetic 87	2300.343223	1206.49314	792.5870726	163240.9494	27343.33946	110487.0761	160399.6273	155297.9875	175197.0625	122275.413	130004.4443	114857.973	179851.8026	159216.9782	170791.9468	109681.0528	145715.3965	125302.1314	130455.7077	153098.1659	159359.1942	155676.3822	62023.86736	174190.7725	2347.096083	1899.61017	730.9853201	1221.580807	7037.327133	941.4846555	1041.573699	1625.52316	1790.694282	777.1840008	4705.131028	596.3942729	828.9357839	974.2572895	726.5702538	8343.865501	549.6973805	980.5223833	807.5589445	2426.518191	2529.549508	1158.78383	2114.848111	1306.250134	2090.489538	520.8623748	940.5894523	5755.532003
Asparagine 113	4876.856738	7157655.026	4813.390428	9784651.815	18915042.16	10588430.37	12251277.4	10367036.96	8638210.477	8587853.052	8838998.195	12573943.66	12424982.85	10611914.17	10548115.34	8461023.089	14416623.31	8852667.528	11433958.79	10521182.58	11155022.94	10397032.18	17075225.87	8037799.339	3391.825732	35862952.74	34979624.2	36795363.53	37020034.71	38795648.08	36951124.67	36346955.89	36726806.06	35921978.57	37327774.9	38014478.6	36163548.03	37920500.72	36412651.14	34684755.55	36341832.47	35677527.44	37646555.93	37853864.42	36600831.3	39410805	36717267.59	37181198.04	36613233.58	10098.67546	7535471.055	5325.811263
Aspartic 88	11469.3284	42407635.22	15334.50992	91530635.87	80958681.35	90112167.97	101649984.7	93121737.85	97970357.34	96222263.91	95315229	101618353.6	91745671.36	102209184.3	98217052.8	98124398.01	82234119.96	92541191.14	88654063.3	93149145.51	97120571.21	95921805.34	75406438.54	86339850.77	7242.239375	115789366.8	112235363.4	111633868.3	117992130.6	113471482.9	117152232.3	115559411.1	113286711.4	112536912.5	113376726	115115517.8	116354441.8	112618424.1	110226189.2	114798042.5	110794036	110785701.3	112965080.6	114298321.5	112491448.3	119947123.2	119464942.7	119825861.5	115178352.6	13330.51229	47312739.67	12804.73829
Aspartic 115	1152.459822	10677049.23	2088.281202	24139985.13	21610769.53	23961835.6	29029729.64	25199900.94	27317499.24	25343580.01	25564814.31	27268793.06	25178376.83	27069884.88	26094239.09	26831060.81	22355342.4	25348356.91	23151880.61	24749116.03	25925302.79	26060064.11	20147583.01	22876954.7	2385.446553	34087533.05	33474422.55	34634232.03	36031373.92	35826828.59	33870832.17	33360620.6	35013550.81	34676620.42	34365867	36006120.07	34342440.85	34243702.51	34134514.61	34467464.73	33001009.58	33892073.33	35723631.64	34295058.01	33665514.83	36990233.27	33911192.53	35957872.76	35183375.44	4582.210181	11906040.2	2619.544981
Malic 115	407471.0028	466209.7414	456700.8821	64206517.61	58025047.69	59820348.12	68695660.12	65642501.75	61234072.54	62390430.26	56496099.1	53043392.15	55711255.13	63008536.11	58906003.23	55335411.19	57820216.76	53908802.08	55674659.61	55237535.52	60129239.54	53716232.22	50663184.11	55150715.62	294644.0916	3035447.484	3063330.595	3055339.544	3125177.425	1222287.176	3060240.549	3045480.932	2976953.544	2980142.596	3075102.447	3478893.59	2970444.589	1278504.28	3145953.274	3311245.486	2991996.673	2934330.368	2744617.246	3020070.666	2941853.446	1389328.72	3286668.401	2980192.527	3236559.395	226904.6184	347561.9516	412959.467
Malic 71	148254.6994	153549.7199	159981.1764	24560989.38	22165427.95	22808747.25	27033218.36	25423465.27	23163807.62	23658676.49	21937710.86	19872094.58	20515220.15	24225536.56	22375232.49	20903513.88	21937336.23	19773983.08	21277652.99	20400659.97	22451607.07	20633356.29	19503880.2	21253872.94	137602.8697	1140747.528	1200481.585	1104364.421	1164069.152	473125.5177	1112106.466	1112723.275	1140356.4	1106974.167	1151198.349	1261366.309	1082978.819	477443.7364	1132078.967	1219332.985	1120147.539	1191926.021	1106434.896	1134690.749	1101524.979	503730.9959	1225530.347	1136076.707	1151287.608	110109.2744	120282.6255	157346.5846
Ketoglutaric 101	292536.7739	332234.0989	523632.0286	13588178.64	12345012.71	12081120.02	14076944.15	14171983.07	13783662.25	11730339.38	12302461.61	13219670.95	12611735.3	15163910.95	13868065.11	10751779.69	14195530.03	12201355.84	12960910.1	12962848.37	14227031.84	12853304.9	14031742.96	14921593.39	434274.6824	7542665.077	9972043.01	10092754.5	7933944.25	1900345.788	8213186.061	8465560.278	7396566.091	10375362.91	7542052.992	10838278.14	8045300.959	3537708.725	8014384.465	5922486.098	5951127.621	8223769.6	9128120.596	7799300.131	6053138.898	2319423.744	7877007.532	8355589.397	9844446.846	341723.5328	488997.8338	231761.7527
Ketoglutaric 57	171395.1594	998005.0285	375530.5934	3772361.507	3552765.507	3328261.792	3730763.37	3532431.38	3503483.309	3090699.863	3685201.669	3463916.676	3345958.917	4049306.169	3609849.049	3199666.057	4083914.991	3626596.149	3340732.618	3785984.515	3737831.327	3542594.841	3849878.318	3744633.756	338403.3446	2107657.327	2055151.623	5364683.692	2249139.581	1489817.74	2610767.256	2335206.445	1812090.048	2137495.036	3073852.563	3027618.939	2196505.437	1946424.459	2581211.02	2331133.321	2873057.995	1464171.464	2347207.217	1805882.385	2126493.149	2059816.312	3305088.223	3541369.975	2270954.814	263410.2888	617211.7444	197835.4707
Glutamic acid 102	9384.956488	48198947.24	17292.41625	151245124.8	146214493.6	149065595.5	169675835	156272510	152765084.4	151172987.7	146755109.8	154678657.1	153382281.8	164027760	155613105.2	149732197.4	141077406	146342806.5	150880660	151653983.2	156972083	153764154	132141646.5	145681058.9	35667.17899	131966262.5	134539236.6	141811891.6	136826261.6	127292603.1	138324257.1	137747790.6	142051850.5	131452345.6	143780393.3	138695900.9	139721125.1	120252461.5	136697226	129658189.3	128360476.6	135280624.2	138774065.2	138139362.6	137213858.2	136914445.1	132486199.8	140422349.6	138509380	10418.34337	63154934.38	19973.53373
Glutamic acid 128	3303.91241	15023449.32	4327.035346	60777603.48	59036712.36	60517824.01	73156998.23	65062739.11	62671402.94	64040565.22	60275855.87	63255266.16	61368188.91	70477668.32	65485385.35	62951525.37	55939702.25	59554436.96	62355710.95	63170093.45	65338435.88	63891776.85	52372213.23	58654631.22	4011.469294	54175265.2	53543642.65	61023489.95	58904609.23	55749926.4	56568537.32	57939260.26	54950145.28	53281391.23	60338810.97	58753326.25	62780562.71	46831301.23	58086098.86	54741582.76	53878518.14	56397952.37	54711114.75	60134402.04	58621606.57	53608257.35	57318336	57659729.96	58466005.62	2601.198496	18038707.3	4392.621934
Phenylalanine 147	969.5332831	96380050.2	3282.215504	9690939.907	12895183.57	9578068.9	14868459.95	10869198.75	11496310.07	12326103.15	10212212.72	13171234	11161332.49	12938725.05	11795849.02	11359596.37	11557660.67	10660342.86	10311090.61	10352977.02	12697449.75	11346456.32	9916295.016	9610597.579	1568.079443	53575389.76	52268621.84	54535987.88	53306419.93	61754208.04	52234226.73	51635627.23	51384170.78	52983477.89	55863269.18	54484547.94	53520666.26	63613474.16	51685041.93	51164743.05	51904356.54	52472952.72	53954547.65	54711114.09	53106391.03	60364660.76	52201922.26	52591396.04	52357251.07	2557.7297	93977952.63	1846.616292
Phenylalanine 72	3232.169969	45029714.2	2559.984969	4138536.698	5528917.722	3989927.189	6271023.041	4680492.063	4803340.176	5270249.551	4405696.229	5675001.328	4737672.147	5549227.987	4974507.649	4959676.19	4915479.875	4657751.458	4355296.915	4334780.727	5339597.635	4801646.344	4115917.037	4194639.258	2433.927544	22800689.23	22703629.73	23496459.11	22767027.71	26659754.47	22143290.84	21970333.61	21998104.37	22708398.43	23765389.8	23269152.16	22363710.69	26875371.1	21789785.93	21639083.35	21846092.35	22282576.14	22726587.57	23493696.21	22303614.42	25968678.4	22363605.4	22282758.11	22097547.09	3368.224088	45152482.12	3371.242027
Uric 124	1605.483186	3362.743899	1459.623451	88274.96327	108551.8048	55096.71752	172947.8388	125500.3674	68027.62605	84900.48804	57633.90221	83858.22654	57085.75948	111653.2497	69805.68329	65252.83681	73988.14978	44001.38677	51574.87241	51954.02078	81856.83225	71128.0783	49572.09076	76059.34597	1172.673185	794041.3637	950469.754	824504.2889	848241.423	395741.631	630136.0135	778649.7834	677553.2113	636287.258	975281.8426	799798.0629	848568.5816	388957.3404	610913.7761	748396.7192	751417.6097	780602.5287	852129.8263	914176.4627	925212.2448	447746.1934	882278.3036	791959.6142	799215.0455	1041.788763	3929.673922	1039.367332
Uric 96	136.5103414	190.6254874		32480.19319	37054.90389	15845.61108	47784.28726	48217.65123	30333.01324	34785.55506	27600.27316	34813.69924	17118.77828	48541.19709	25346.40513	38088.51957	27648.76663	22450.7094	22795.78793	18469.46732	30716.08889	32410.19499	18786.91834	29278.72714		312421.4634	312241.3553	318218.1816	356808.2538	144605.9158	262926.1291	279882.6049	274750.9982	244318.9044	397366.2184	259365.7682	376932.7895	140698.0848	256838.7759	285872.0042	279392.1832	299776.8044	298705.7576	338179.5421	378663.199	161052.0147	320502.4833	304482.6247	321332.4526		971.5135283	
Arginine 131	877502.8962	223159585	374415.5533	26217543.75	49841072.04	22933945.5	53041360.18	30616544.74	35548253.93	44396046.82	27003796.34	45085765.18	31383804.13	41114928.89	36889559.51	37438327.78	37136438.87	31364223.36	25083680.02	25644497.53	40206856.74	33376953.47	29925794.15	27521189.83	114005.5227	250066944.7	253194749.3	254967414.8	251802156.8	255598254.3	247307385.8	247367583.4	246002500	254083744.8	261601592.4	260413948.4	255805468.2	259526200.4	247015258.2	248455757.4	244993357.6	250982381	253887136.8	257331495.7	253516215.3	251996240.7	251453749.2	251848462	253313456.3	844843.2458	229350959.4	750609.7852
Arginine 156	43100.05552	17507376.21	24027.88783	1577287.901	3045652.068	1395449.957	3244393.681	1852787.992	2157114.819	2701588.668	1640773.481	2740621.788	1906677.979	2498238.73	2255083.408	2283732.908	2269177.232	1902442.295	1541048.815	1562430.5	2469989.641	2025916.41	1822452.691	1665463.534	3830.962877	20602745.79	21046040.19	21302077.14	20987196.31	21221916.27	20358408.57	20222981.38	20088298.23	21047485.46	21967245.38	22118046.84	21128514.04	21671725.73	20307884.22	20223428.7	20004707.3	20895189.97	21037375.56	21571180.15	21261807.02	20889021.51	20763372.55	20858408.1	21140476.77	47268.96121	18000977.71	43882.73224
Citrulline 131	1348.08604	60523.19237	2605.749526	68876.04051	82620.09333	66379.41113	84314.2737	85318.45248	76105.79183	99302.9078	66938.3044	101061.5662	73300.45654	76272.33801	74704.24994	75971.17216	90446.21108	63599.56165	62574.41879	53956.85262	88924.04386	73026.157	69619.85392	76515.99999	1499.065442	312749.092	310951.4819	332386.5865	299179.1351	337331.3416	308582.0381	303809.001	313354.2777	299394.3449	321402.2276	330487.4367	316572.7517	342440.154	304326.7094	297397.9301	317440.1357	320212.8065	322446.9602	313166.6194	310120.2697	311371.2123	320584.6896	303744.6652	331890.4696	2023.399337	58399.5416	2479.748073
Ascorbic acid 157	169592.4657	289184.6552	346545.3514	299433.4427	295848.4395	283286.1949	339413.2367	320454.4074	307509.2068	362460.9336	300286.7664	271137.4165	303744.4798	337604.727	303852.9097	287684.7647	379700.3356	281795.5195	292472.6897	288895.5974	300970.4272	324473.7759	321667.4643	330713.7484	438271.0099	76842.71771	96361.33973	85879.16441	136378.7492	67271.57175	87478.50683	73541.54731	65946.05381	73001.02789	52160.56676	90363.99708	34761.4223	48833.37896	95699.35275	46295.36793	81655.11287	85743.20719	89943.91817	83976.92606	70139.83118	69165.95619	103671.4662	120037.0236	69343.43713	139302.9336	279323.6039	228132.7296
Ascorbic acid 79	15830.69958	10530.93197	116844.3483	10557.68348	22865.66543		17348.02075	16791.84759												8262.049506					31962.98842	12630.11409	9957.172616	4041.947147	17922.97247	9633.875875	13363.1825	6939.567678	17015.60286	6872.892965	15506.43963	7584.957696	5547.920297		9690.690503	10545.03537	2352.055263	6939.585678	8260.37405	27372.3372	12347.64965	5023.698952	11328.13945	14251.91701	21584.70124	28293.68339	27213.86415	65368.77339
Glucose 59	4097.11549	392687663.1	31124.30311	26189291.85	56602194.74	22162556.8	61569710.1	31565454.3	39298334.74	50684263.73	27319690.4	52372532.86	33279192.61	44131624.92	40243398.71	39532878.18	39610021.89	32384753.42	24830749.64	25634273.89	44438662	36128679.06	31362034.65	29146194.47	5882.98046	295115066.8	297391545.4	302063832.4	299931628.3	318638711.2	298881090	296680409.2	300350566.3	299872583.5	306272055.2	304960155.7	301097468	315925439.1	295935935.6	295361588.7	295055002.2	296909941	301379950.6	303093836.9	298538965.7	315900255.1	296251900.7	300243714	296085333.2	11190.32177	392855131.1	82253.53258
Glucose 71		212708504.6	11156.57734	9386965.463	20409201.67	7965918.04	22110179.95	11242454.88	13888054.02	18355991.94	9857083.986	18941875.47	11836168.9	15681122.55	14406459.79	14201232.71	14066931.31	11547344.23	8904413.839	9327308.608	15751215.38	12864569.89	11116775.31	10518053.25	349.283822	139842609.6	141406091.8	142597176.5	142309038.6	154063813.7	140529479.3	139327406.1	140522120.3	142373075.3	145126531	147736856.1	143557704.5	154074846.5	139922900.3	138561410.1	139154641	140737427.8	144125016.6	145247089	141881919.6	153621083.4	140270500.4	142076897.2	140339694.3	8671.500165	215737266.4	41643.85754
myo-Inositol 161	9839.637781	8000912.414	16296.43974	3671279.096	3861621.082	3465006.432	4481190.744	3686174.25	3849334.585	3971049.028	3629992.575	3906405.203	3834094.678	4250758.152	3897091.02	3772780.749	3872344.73	3699828.801	3422652.553	3511860.244	3755282.132	3438112.071	3228893.916	3384728.775	4410.126103	8536310.333	8348095.28	8801587.281	8537291.929	8501993.03	8198818.261	8185688.084	8524027.25	8278307.947	8909080.66	8695426.609	8682244.553	8826730.311	8233160.528	8301564.598	8336439.947	8454687.288	8379387.361	8804826.24	8328114.769	8676648.271	8622557.649	8429051.165	8569352.344	7004.236167	6568549.771	7155.633618
Citric 111			7239.431758	170202329.2	178147557.2	200524484.1	191665217.7	203039253	222373396.9	205536273	189790270.2	188783255.5	205655086.4	202349653.8	216713938.3	225136532.3	199280540.8	183409741.3	183712862.1	198059697.7	189693406.2	202139264.1	201204241.2	198871073.3	839246.6907	15974539.76	13924737.52	11793817.72	10858763.06	3796016.71	9184221.247	9143358.726	8977534.489	10126818.3	9134577.708	10441701.4	9743098.89	4319068.001	7865660.103	7698105.717	7320887.671	7590048.796	7890473.245	8043240.719	7489105.664	3264142.969	8645284.132	9065320.734	9040497.633	920.9641734	3101.891154	7060.502388
Citric 173		1047.365623	62035.10408	14626994.81	17521319.66	17745149.7	16676545.99	17716867.26	19394125.26	17909809.11	16180141.36	16309171.94	17697815.31	17204716.8	18737236.54	19510613.08	18057482.73	16089182.4	16035942.4	16917281.38	16299306.75	17821852.92	19106255.58	17365895.18	125147.4844	1644524.717	1515934.997	1337658.058	1173956.425	451424.446	1057532.007	1062456.409	1059111.501	1145211.146	1065782.672	1215354.46	1109510.902	564574.8047	922652.519	894030.1606	855307.9815	880132.4177	933044.8732	936847.0176	877480.1226	505440.8643	1025319.089	1046106.588	1062660.314	29823.68656		
Myristic PAR	100502.9657	616996.395	124270.7954	1307327.892	1247922.373	1244981.394	1210397.607	1308496.005	1212162.455	1234118.52	1788072.145	1116325.791	1012071.925	1284705.133	1346188.934	1080029.036	1599520.035	1176746.494	1070622.3	1011007.86	1212880.327	1188909.742	798505.2929	1314099.397	139636.2221	1885586.085	2244912.547	2163247.537	2431536.996	1076885.324	1946077.13	2241854.375	2024923.966	2818863.825	2099363.248	2237425.004	2541209.994	936529.1881	2221218.624	2759563.448	2245312.145	1896778.496	1723834.869	1924983.493	2213252.521	815911.8906	2259137.349	2051628.101	2820468.677	134784.7668	617408.5859	155388.8486
HEPES 80	946.3503018	164404767.3	1579.532344	2516016.374	2376945.194	2477144.364	2957368.799	2739284.253	2871000.432	3057205.349	2443381.194	2427814.145	2564987.513	2937570.822	2769700.135	2829026.433	3343373.124	2629665.433	2503705.892	2662755.857	2825635.145	2710216.401	2664724.068	3244122.168	1018.930223	119807.712	111756.2933	109349.6834	99463.81618	2328.096449	93650.20866	92259.71507	74531.64132	106338.2761	115518.4733	114537.237	87284.92481	6183.547659	98337.10172	73171.37596	71896.34824	88097.22649	106377.8811	106494.9109	106454.7593	632.8944036	104694.9736	75016.50283	72322.77515	783.3579542	163371050.9	3615.558906
HEPES 107	762.4764504	4123162.204	1108.587674	76523.19326	59315.39031	52434.47549	72544.33286	78694.18345	88244.47793	80490.66536	58280.87365	62501.28114	54222.20002	79758.52807	52564.23555	75098.83911	89011.18265	59495.04864	57690.26371	55918.44926	77206.6791	71949.51906	67910.5053	82001.683	918.5860746	1995.655716	3273.895037	2475.394547	3154.84285	911.5104332	1034.842378	871.9000514	529.0388102	1583.320797	1569.890261	4759.618237	3498.139904	459.6282312	4432.024266	1085.591643	2192.456012	4478.21204	1775.210112	4196.084938	2365.856798	1087.27093	4848.187432	4175.983647	4563.166691	393.8833307	4351912.76	549.6368249
Cystine 120	4315.76964	40338531.21	14821.88603	341497.0515	826247.4662	249438.5481	1046939.564	361961.8678	632798.5792	1216296.965	391211.0388	953968.0365	281913.2452	548496.8013	511494.3612	855724.1	312563.5986	424474.715	209394.3199	174315.3681	474888.3132	420617.7935	241249.9107	354519.2891	2003.960564	112240090.9	111347592.2	118028036.4	114434834.5	122162422.3	111209918	110711070.2	113824292.1	114186969.1	114629947.7	116742556.5	115316393.6	123849708.5	110847700.9	114192024.6	113589389.9	113046204.7	114650459.4	113972310.8	113470175	125077478.7	114890746.5	116305316.8	114498242.8	16061.27337	45155947.84	10102.3573
Cystine 74	1157.941713	11842841.24	3718.900521	83307.22493	241531.7436	31171.21696	313170.2145	108983.1882	191719.4686	334750.7765	114453.5181	291638.9402	84228.08565	147764.7636	160462.2299	255785.8854	94196.08176	122623.1632	36786.615	68744.76604	114070.0686	120859.5359	61468.48055	103058.3652	381.0387482	39022011.89	38675796.14	39902577.56	39062110.22	42139507.27	37783589.86	37481449.31	38439507.77	39072849.61	41878971.3	39941169.57	38192544.39	44189882.05	37374950.36	38551074.77	39023675.42	37507346.55	40060353.11	40502247.42	40088508	43401751.8	38693067.09	38640714.58	38988070.94	7009.788235	13585647.91	4977.426887
C75 209	14664.67911	49473.96085	13565.08589	53849.43808	1382614.107	3206007.11	28046893.04	13911283.87	35180215.89	78812932.78	137733.3447	1251927.372	4748925.286	24812217.84	19724057.45	40313089.39	73473216.49	73877.51368	809408.1942	4490700.982	23245098.89	18834078.22	31525908.82	65787296.25	8671.680682	60399.93369	6014176.802	28393589.62	96599218.22	51743.92752	82185370.94	133503299.8	187477365.1	74470.0115	6237117.179	28970874.27	90895188.84	41666.14844	81241875.03	134470307.4	188249582.4	61624.56941	5870155.833	27959911.49	91114232.31	28402.70263	82056908.57	134572224.2	192615510.9	9106.456827	19111.50749	11296.74659
Palmitoleic PAR	103828.0579	225147.1713	96923.85399	2631369.522	1559107.266	2578580.633	3771382.352	2785629.648	3438755.602	3732388.805	3405923.28	3704100.48	2076830.606	3016656.393	3404042.532	3627485.232	1451808.434	3224878.562	2737378.639	3079357.814	2800459.638	3209886.638	1131205.076	3188966.668	103572.0156	1431491.88	2618171.763	1404974.217	1330304.729	1768543.711	1371846.61	1223107.649	1165583.088	1453332.271	1559360.618	1440831.724	1288414.991	1781193.005	1342011.288	1359189.697	1185469.461	1609569.052	1320926.038	1405960.827	1263556.48	1672100.929	1284770.244	1398562.165	1212896.937	100790.0953	198803.7251	106769.1537
Palmitic PAR	583471.1518	2351663.95	568164.7731	14156208.87	16318146.85	14418121.61	13873743.1	16405110.36	19661349.56	14029752.52	40869423.51	13939766.32	9776729.685	18037805.68	12826266.43	12462318.2	11565202.91	17782460.83	12487709.86	11043506.15	12136170.22	14260994.74	7976254.694	12870703.88	593165.9521	22399272.29	32758234.71	34265966.5	28735843.29	36348326.87	20398213.27	20927426.2	30576919.38	28948084.17	26611307.66	30154436.26	19407983.73	29105852.61	27239156.35	25324223.99	14636202.2	26743566.45	19898341.36	23915717.75	17336264.2	16217106.14	23291152.14	28667360.88	18252277.68	586427.0056	2019714.058	562926.6852
Stearic PAR	99666.83255	228043.6088	97056.49025	623833.8544	1062752.302	583063.3216	596145.8882	663730.2981	739531.5166	625624.8042	1421872.863	650628.123	419964.2425	705820.3646	699291.2036	551170.7316	440395.7192	660425.8652	512264.5658	496240.6189	556613.2155	596373.856	397054.1213	591489.1972	119095.8476	1039395.144	1867269.154	1092395.592	1028992.544	1519704.441	937940.6822	878123.2223	963138.2786	1095863.303	1123371.889	1053231.339	910645.7622	1457723.85	965724.8009	1206277.497	816778.0431	1094940.073	965688.8035	949966.9544	794808.2934	1221085.672	892515.5259	1201805.645	841450.0256	104654.2084	223208.1479	110985.2816
Penicillin G 289	7986.71148	4417.0895	10413.762	8384156.036	14733873.91	7461297.054	17015649.84	10040384.83	11394619.47	14150455.9	8581347.825	14586009.54	10323448.45	13354626.23	12187746.85	11918734.36	11140476.25	10142449.8	7785908.714	8391959.886	13328421.08	11452523.51	9332731.384	8922113.24	11453.679	51040077.24	52148673.08	52231423.65	51996068.02	60733671.53	51682418.88	50126932.75	50776128.42	51473866.63	53163035.57	53223961.45	51942559.67	59974572.13	51685668.44	50883941.98	51087733.08	50226547.71	52502164.51	52362193.42	51350320.34	60371594.61	51049309.69	50997426.7	51434896.99	17426.05037	3180.696	11808.293
Phenol Red 93	218.749	37553441.62	562.554	2090436.65	3691812.133	1516811.414	4516893.906	2086740.296	2769347.139	3607140.031	2017696.525	3796039.585	2540589.735	3185637.057	2990954.093	2939590.465	2567193.679	2422640.036	1701158.37	1986378.637	3170728.291	2701657.373	2216795.478	2092651.963	370.3195	21192745.72	20087027.71	20853030.52	19797876.39	19266565.42	18846797.1	19607139.08	19366873.63	20694731.54	21095287.16	21251794.14	20420461.3	19957703.32	19325707.6	19130413.77	19248465.69	19800250.05	20123861.59	20513374.57	20117880.78	19163139.66	19803654.76	19272906.59	19759683.49	433.473	35248787.21	367.31
Phenol Red 195		24297093.04		1258302.827	2284717.5	924778.1865	2768930.412	1351643.596	1772205.304	2253770.178	1230259.046	2407682.233	1523557.506	1926167.422	1892754.215	1931410.441	1598783.097	1511924.096	1037127.384	1306283.835	2028817.381	1666772.795	1418883.811	1290142.622		13486302.93	12459175.83	13132835.4	12380582.66	11996589.96	11724101.88	12113285.17	12578964.53	12738007.66	13439145.48	12914770.93	12866097.03	12561624.94	12131437.34	12161134.4	11867740.97	12237694.86	12450780.2	13048802.31	12383127.44	12120135.9	11955730.09	12161876.73	12634867.69		22840408.81	
Riboflavin 243	2020.721508	27066.43338	1189.521695	4705.629955	8786.089989	4500.518078	5610.792531	7453.971701	6287.695314	7480.678896	6399.406139	6739.566042	8385.615279	5797.9462	6336.827272	8235.371342	5875.442006	7107.18303	7147.689976	4180.529348	6380.847809	6059.976898	6814.552705	4919.043784	678.8405647	27266.18422	26395.7257	26215.71981	24066.90203	21402.53834	25453.5211	26453.9942	28932.80085	25487.65645	24873.07024	28730.42577	26904.19562	24225.08338	25107.71175	25357.43577	27640.63215	25511.07945	27353.13108	27129.3634	25737.36277	24113.45127	23267.3879	27402.17525	26783.60027	1412.229218	28418.92761	1628.894214
Pemetrexed 297	956.4668984	673.2188923	1238.104361	674.4236539	1296.291638	634.5905835	342.2420503	851.9122557	588.3816361	757.14521	532.4828111	451.3093397	797.6570721	168.114705	1190.540293	748.7477891	366.9970577	320.0349554	750.8711503	493.786476	642.9651556	584.4329241	973.2696205	687.6809066	1352.239666	554.8288621	427.1800346	720.9829675	588.7897428	779.0853014	598.0742046	181.3302595	1161.960178	1026.887452	463.1503876	332.0379299	1223.964449	338.1524204	1084.121674	819.102242	706.7943252	498.7933537	427.8437015	440.4665241	358.273193	506.5435723	500.0473982	1091.7123	297.1263594	614.5188576	457.5672882	743.1791533
Pemetrexed 321							341.7299313		172.212837	175.2146463							319.1211122				184.0147078			182.8539603			212.6221232	183.92574	318.3953811	407.9001708				223.8385852	710.9371841		154.0858292	135.0423246	198.983163	293.520023	138.4680073				199.833838	359.9064467	171.0169831					202.5665776
Folic 311	1575.112119	10814193.81	3664.418005	151561.38	278180.9918	125290.9757	341981.2214	171813.6488	238890.2966	291717.0413	180908.95	294683.7983	216296.7674	250735.6647	230085.0672	242580.8744	216108.7538	193940.3	139896.3159	169821.7466	250651.749	200528.9546	173962.4294	153586.7432	1266.885859	2242795.198	2163165.373	2188794.954	2238533.628	1948105.752	2048773.272	2197661.79	2081942.533	2141482.772	2232356.724	2315477.605	2167519.835	2053404.99	2035859.457	2070292.369	2116526.685	2179061.88	2093681.518	2324676.795	2102072.508	2009157.109	2256655.34	2118735.332	2229629.718	952.9275605	10657454.26	3028.369045
GSSG 306	41700.61248	12041.97074	10110.59143	10702151.3	17324243.6	8944260.455	21750121.42	10827276.22	14466212.47	19206635.01	11917441	18435496.41	10516082.52	16219133.29	14525158.84	15691186.31	13630301.56	13660957.87	8955276.166	9651325.716	13493236.16	12542352.66	11005793.43	11106681.12	59725.53681	45123.99677	34475.23204	28410.96592	29926.74683	19621.56589	20964.72515	19291.85988	24723.04052	18439.86414	17877.15496	17950.44069	17255.5092	13023.92505	13397.96173	13476.38734	15205.29784	16610.80655	13749.01071	13188.61292	14978.81843	11773.16045	13087.12271	14061.73029	12446.06544	6322.00914	5227.962535	5517.664823
GSSG 179	3809.042923	1618.487583	876.3960354	999249.6809	1623145.825	838815.3646	2039813.234	1006680.671	1305868.48	1748038.152	1063461.873	1637725.272	955550.6384	1471934.867	1286822.645	1381785.643	1255479.805	1227996.118	807453.0941	875101.7882	1264887.349	1148901.202	1002636.195	1030006.015	3935.794027	4805.139678	4477.530103	3335.674505	2276.996509	2515.272258	2222.469084	2182.383271	1659.255651	1733.271959	1698.288483	1551.243065	840.0840101	988.8937262	917.0919451	1531.909477	1664.237344	1665.105817	507.4936662	1640.566951	810.1287921	960.3632808	1068.017826	680.3282793	1419.247641	312.7254114	276.1175648	262.9455097
NAD+ 540	1124.482128	699.6809699	498.9633178	27092780.42	26717385.63	26365245.81	25652527.53	26563868.62	27009661.41	26525543.45	24604432.53	23300590.5	27677590.53	27375863.7	27340604.83	27436770.83	31508045.6	25773276.34	26287741.61	26677103.14	27169202.77	26657202.38	28440476.35	29272403.85	3683.830989	5847.599089	6621.053039	6541.278498	7451.203508	2091.992426	6564.150894	5559.577129	3131.425002	21071.62186	2926.938749	5064.649031	5292.846409	429.2416542	14619.0125	3224.715668	6190.529604	3405.990506	5934.773338	11639.67361	7781.771838	1402.887901	6389.694712	4516.798302	6134.678125	387.2422244	386.4554607	669.8381812
NAD+ 273				5607146.017	5605172.854	5606414.054	5409573.806	5527226.085	5527270.988	5462155.412	5093822.241	4769937.026	5705392.007	5573205.262	5544497.772	5522061.118	6444946.652	5220628.854	5206121.596	5566930.785	5466110.085	5316073.474	5558789.547	5823021.297	158.1213596			328.6501671	159.2412423		74.4508037	94.62427468		2834.551302	152.6862619	260.28558	133.4983805		1575.343237			317.7744245		516.6936399	78.29510352		61.20177954		213.0335684			
NADH 408	157.5598835	722.6273136	221.4218299	4278514.203	1773917.997	3312040.1	5536024.978	3536454.355	3915284.062	5808729.278	4559412.088	3797670.721	2823928.151	6003811.926	4048998.656	4581169.75	3816032.059	4773300.666	3098504.913	3065331.842	4356808.4	3567482.777	1974533.795	4641157.078	301.4274422	406.4323292	408.6158075	645.2378989	536.8964915	378.9740728	283.9946606	864.3714888	380.1505818	1553.306117	460.2644387	904.9560519	1130.484487	568.0042308	1517.495289	959.3124409	528.8771752	1371.649011	384.9336739	382.5451109	314.685315	454.7986322	516.2067445	304.8979227	1257.115117	229.6863077	300.4169638	162.2366874
NADH 335				1190220.232	496401.1163	981724.8582	1730802.811	1091873.02	1191730.261	1734153.77	1460983.953	1133996.201	844904.8426	1830053.697	1242188.047	1360844.296	1106909.841	1456648.735	905185.9788	887934.2978	1251369.963	1076926.835	580407.7392	1364917.181																												
NADPH 408	153.0616752	186.7634567	99.59485397	21851.82176	562158.816	24118.31574	22557.11376	20606.24824	21400.25144	22625.98896	20818.6107	17885.02453	20453.41636	21933.16737	22447.66213	19477.51592	116208.7939	22087.29195	17431.50548	20061.87392	23700.65485	17641.16156	329423.1277	21880.62592	461.395251	1090.095067	369.9096285	274.4384747	483.6120253	539.0554687	201.5197746	286.4374538	276.1528609	219.1419634	200.5090727	188.3325606	439.100934	389.4829035	226.593163	190.3313757	189.2310004	301.6688044	182.7491319	189.3922337	175.4543447	246.2080412	353.8813876	487.6352032	337.8778737	263.5650401	195.3794041	181.0128885
NADPH 328				2281.344327	129687.8531	1834.767539	3340.799497	2864.708708	836.7309448	2212.14086	2185.592039	2851.193842	2838.380904	3343.565016	3188.320582	2017.481965	27549.43012	2109.174239	3083.938137	2870.764205	2950.219685	2192.951135	71276.01317	2164.900251			35.7279704																71.21418211	48.5966918			35.61852642		35.74581626			
Coenzyme A 79	3311.365407	1353.056419	1847.246065	1614626.574	1004328.421	1481871.657	1439329.786	1632249.334	1628643.889	1671450.444	1658893.157	1331324.659	1643535.637	1753255.647	1733836.642	1941825.767	1757377.296	1727560.523	1568410.507	1801572.192	1683903.469	1683323.288	1301854.941	1848843.135	2912.391237	4303.822848	1100.071632	990.5569044	1269.936589	1099.051646	1246.251757	1117.947661	2473.760078	1230.028133	1095.690661	909.3544162	1974.267129	1632.032844	1283.028672	1557.824684	1519.187671	1650.052267	1282.3069	1319.468823	1530.293555	2023.164133	845.0763739	1850.907663	871.9182031	1024.648271	809.1069779	871.2010707
Coenzyme A 408	262.3164422		79.63407555	601841.822	337656.6394	540766.7436	499396.8843	579015.339	596280.6219	606739.2299	617624.9192	450765.6809	584658.0685	677498.2732	628183.2808	755695.2853	594225.8747	661934.8998	586590.6273	639656.1459	625222.845	644902.0597	515398.9432	696566.1117	1260.22466	668.362013	405.9400167	275.7506177	416.2254598	574.1758707	410.2665253	221.4018	665.7997833	340.0064113	500.6765741	418.1572297	237.6520332	183.7201343	226.3038091	411.5555796	163.7486566	73.55603589	427.2122032	182.9461892	164.9034051	86.649193	325.2614827	433.1575879	329.3608974	80.69441093	82.86468011	
FAD 79	3175.411895	936.9493837	2022.965018	1438520.452	1067218.509	1269861.572	1451628.51	1438965.53	1335142.501	1321870.749	1211967.697	1049612.845	1217664.162	1599345.739	1364787.449	1312816.081	1479056.488	1363020.691	1208021.002	1264961.878	1391593.835	1396085.722	1167699.583	1485734.686	2029.194522	14687.05842	15314.61998	20729.55936	14088.78864	15543.00484	14799.85507	6574.214052	14543.75863	10995.12703	14989.98988	16739.06959	11759.40956	13659.29909	15465.43247	17029.05572	13164.36602	16098.05307	16492.4095	16160.81986	15704.01379	13258.67436	15547.26986	10736.19781	8935.716189	1049.063702	1908.032857	1515.391794
FAD 408	90.65484081			107332.3589	74251.49143	93038.70796	106895.8375	109242.713	93787.13126	101571.6367	86693.26411	74075.75368	89700.51299	113812.4666	98980.39507	94756.79357	115446.6969	103145.665	88554.82801	100083.8961	97304.17886	104653.2041	84000.31918	111783.645	127.1562115	772.0156676	612.9654397	1545.247823	931.5533013	1507.947995	512.8395418	1289.725264	1644.779428	1215.549296	689.9940398	1347.946113	1003.450991	1320.670181	1668.781217	1470.492261	1167.910087	530.8578126	853.2131774	1213.567897	495.2752539	863.3060159	1567.803499	654.3629666	1225.533593	41.38330573		
Acetyl-CoA 79	1226.265197	505.3759308	658.3840382	1597098.204	1384321.237	1585039.689	1519791.911	1701077.601	1667571.209	1469974.945	1459444.996	1384077.126	1652921.645	1695972.284	1789200.771	1725126.779	1684039.249	1576817.892	1564448.058	1702779.541	1605080.607	1768866.311	1603166.024	1640687.303	2448.579798	1777.656066	947.7568692	1859.402799	1193.985042	1951.421645	1852.504505	1293.751768	1616.357131	1106.611006	1681.831133	1836.283163	971.9594287	1422.059793	902.3428895	2296.992846	1749.613135	1034.829964	834.6630232	959.7186225	1142.486363	1081.946332	868.0261802	595.4457001	1877.737455	686.8044619	509.9848701	588.7182909
Acetyl-CoA 408	189.7276363			606217.9858	553591.3035	619168.8761	582306.2319	627591.7016	695692.7192	583790.7332	586802.2138	566825.379	667059.1863	651411.6479	732390.3771	688273.6049	702774.2333	639398.0994	642931.9726	674703.049	669889.495	679740.6577	648358.4317	698313.7843	253.1755456	240.35497	357.460114	248.1522864	74.34774234	144.1910727	511.4886514	258.2481116	356.0117111	501.8782142	253.8764093	247.1221403	129.0450708	66.40537177	284.2931429	76.78696062	164.7764635	118.2833793	338.8807952	301.5060312	136.1609187	216.8135388	255.9866323	195.7208593	205.8881031	56.45129095	67.57097835	
Acetyl-CoA 461	251.9876861			458402.3823	434967.1298	474633.0777	431174.4866	469051.8827	495637.8714	431958.9329	449273.3801	428415.9017	501067.8501	496850.6308	545509.5013	519609.7008	526126.6397	467187.2517	464066.8893	509980.4574	488207.0271	504795.04	506572.1349	508198.1886	513.2581295	213.4735087	138.7192542	284.9932183	330.0665688	192.8207809	501.7935164	262.7423492	117.0569321	135.3932386	322.9044363	124.5037696	327.918566	133.4483853	176.6260911	132.6664298	242.2210974	135.3839724	134.1404996	201.6578069	256.858484	71.08152323	114.4322759	224.7304076	190.9618099	60.18796531		
Propionyl-CoA 408	135.3145653	134.698657	200.0687158	16907.00381	13468.58565	15237.26827	16395.8588	19511.48941	18561.76165	16807.72174	14930.20859	13604.87042	15084.61054	19092.31596	18822.50626	17826.93709	20140.36652	15999.42817	10180.0079	16033.21647	16493.7031	17585.02663	19008.44646	19671.56276	181.1672744	384.6379785	425.2796042	627.8961627	545.6175843	255.920507	203.2029446	455.6665532	325.0556401	512.083653	297.2964579	211.2068737	616.7104076	524.3188017	371.7264106	362.1860809	742.3540789	709.1495922	389.7114731	514.2766912	230.052022	543.0453067	358.3936834	470.7976182	189.8107356	154.4940387	268.9978692	152.7596995
Butyryl-CoA 79	1464.805123	600.871921	265.8115034	187567.7633	165658.4419	196506.322	214002.1179	188327.4754	184576.3485	193477.6198	170278.7889	160011.6174	173123.9731	241823.0121	204053.0577	183567.2512	229047.3137	164318.3018	195949.6934	186152.1317	243390.3502	183034.7201	158527.4365	234096.65	947.6958945	1225.960537	1505.936032	1316.307252	1206.286935	1161.385195	1267.906845	826.2842815	1175.01632	3024.112241	2241.170906	1305.301722	1300.844723	1442.466337	1259.947347	911.4214314	678.2883303	2238.149648	1464.763203	1286.081816	1958.903199	2510.931582	1471.735116	1710.399727	1380.950726	878.2335483	634.2536583	568.545575
Butyryl-CoA 408	155.955417	89.89379908	35.62509045	76670.58428	68502.71429	73237.91168	95189.43805	78331.41979	82782.15969	79953.96026	61457.51691	69825.15082	76338.59347	105695.8155	87491.50234	76100.22684	101608.0652	78484.09179	87917.04002	83255.61762	104907.8895	74883.54066	73679.78097	102500.8838	72.00442947	351.5889772	323.4664392	327.4997277	348.4718647	270.8652482	317.3478346	300.928286	205.2536143	443.8136084	435.7555419	326.2449649	279.9810419	309.436781	238.1474369	330.8730595	212.5176728	258.912902	340.1897179	297.7028609	206.1262463	255.8678042	212.0036132	281.6118566	554.9977864	35.11773414	86.05121447	78.03540395
Methylcrotonyl-CoA 79	1330.723372	249.1254854	585.5099115	266300.338	247521.0018	270228.159	251011.9342	284919.6138	244975.6131	227412.5977	240596.809	204724.0864	275453.0575	290545.5393	270190.5513	249484.9841	326618.7642	263282.779	285386.6143	297220.7312	276645.2864	299470.65	296506.2583	291255.9721	867.3484485	2181.659935	2442.33431	1993.503915	2336.547298	3318.736076	2712.924706	1836.466661	1836.119327	2423.204115	4140.942875	1154.260132	2835.359336	2630.294937	2565.663331	1842.167206	2256.623992	3203.538715	2025.235523	3282.338736	3349.018984	3093.967739	2351.181866	2886.157567	4999.134671	2019.835528	999.9766501	927.1699666
Methylcrotonyl-CoA 408	228.4016622			28911.93754	28016.49321	33159.64757	27538.67291	27928.57455	28036.13769	27889.84174	29776.94039	22946.17404	32941.55132	29229.5845	32284.26186	29812.99405	32565.87998	24923.16983	30386.26899	35975.90012	35314.58219	26889.4216	32013.22033	30707.59266	81.45913974	281.8194617	416.9702102	172.0024442	352.2114585	409.5274894	354.6981355	319.1849511	398.4349683	243.4081651	428.420021	1105.996612	333.9235457	247.0352889	269.6729515	385.0099826	469.6585654	572.6286663	577.5818157	321.1651751	94.06597579	401.7429472	292.3161636	350.8616046	366.5556296	78.83951379	81.86736781	
Malonyl-CoA 408	38.60024465	127.1152052	89.93436045	30394.87362	24646.33073	27726.58538	37798.20113	27562.74497	31892.92292	43452.1471	26629.36127	31822.87759	33316.97663	40761.74219	34370.54935	36824.59526	39383.27278	29853.63416	34474.24258	34994.94887	36870.28933	36724.31379	27144.80461	42395.98878	227.074362	114.095636	480.7966666	167.5938422	128.263647	386.9497301	194.4250638	121.4537198	212.0232183	135.3382817	162.569277	203.3944705	202.986712	327.1006326	149.463459	161.6296305	207.0263253	331.8421723	199.7723877	233.9693972	223.6681336	159.4684986	350.7975504	270.3883805	258.3464439	137.7869266	209.855893	356.0927475
Malonyl-CoA 426				16230.8102	13048.28596	14370.71741	19249.08924	14689.4553	19765.80806	17381.45696	11883.20097	13959.63854	15191.30403	20182.40078	17083.17814	15674.50664	17788.59236	9072.682611	18382.26447	16888.54184	18418.28298	18881.07625	11588.21867	24220.98365																												
Succinyl-CoA 408	239.7538675	122.8605381	61.40022624	16748.7767	10433.53152	17293.34023	13350.46819	13857.13735	16872.33109	19770.22886	9631.036461	13079.7086	13654.70777	14193.27095	17442.69375	20496.36097	14026.77307	14007.01141	15474.8018	16113.35611	12702.10445	13727.6864	15121.67544	21219.47316	221.4705795	225.734356	192.2985154	367.8216481	313.4646398	288.5266038	319.6925385	289.8785963	240.3684823	307.2509611	128.6454498	195.9463881	353.4725405	688.3102447	199.474777	532.9551561	243.7133671	355.2536309	240.8568403	121.8397162	343.8495272	305.5458343	416.2668967	120.1897411	185.9861861	110.4495514	181.2296963	118.4861533
Octanoyl-CoA 79	947.5075822	89.12647332	446.1477595	4676.703117	5778.345686	2214.305683	5772.466382	3228.408957	4092.752549	1991.368501	9026.300272	3449.116087	4296.029295	6744.305678	4972.271452	4410.421599	2009.023938	3235.871453	4874.47504	5033.683172	6383.74001	4203.111194	3743.052044	6211.241041	813.8628794	550.7370459	253.9264565	365.661179	509.1160798	170.350464	374.499013	413.6828741	1089.336178	283.3641241	342.1306127	534.9381483	602.4432036	545.7591672	557.7921652	350.8673233	271.197593	330.6181431	419.9088022	129.0326738	319.7346978	405.0961937	453.294873	273.483981	266.5803735	1276.366232	343.1468418	161.8266297
HMG-CoA 408	67.26349835	67.10208683	179.4308262	51257.6458	49216.27889	61618.69826	49932.25537	63875.07108	63394.42872	49283.72692	59293.89518	52122.52532	63586.71092	57976.12713	67411.4499	72997.76663	59219.55753	56846.09654	58105.34583	55814.25867	59898.07596	60776.85336	50010.5675	56779.43938	365.0385438	222.5772251	378.9962085	221.6759347	313.1936014	136.2164639	442.2257176	394.872099	272.4159101	354.2090112	164.6984202	859.5285632	202.0851187	214.7225712	327.1359609	157.1265938	226.7590335	286.2940097	208.8410742	350.385235	151.6259364	141.8358875	289.966072	364.1669019	207.0559241	212.4168077	201.6118923	64.89057979
HMG-CoA 426				18196.25259	19633.76252	26905.24311	25059.83657	24602.78283	27663.14784	21645.79898	25042.9592	25261.41278	30834.00437	24847.0236	31334.91887	27925.26948	25553.04704	24061.27413	19700.14175	26379.82714	24939.17654	21301.69619	21661.94937	23450.42584																												
Lauroyl-CoA 408	91.65504443	118.8556526	132.4447421	9821.110123	9593.813114	11352.52967	12979.1053	13577.46758	18394.26219	18369.90657	9151.194031	14254.71179	15884.98781	18490.74522	16718.23058	15507.6632	14093.79994	10604.26473	11049.70614	13642.62139	18054.49558	16627.57208	11038.22265	25517.84785	292.8473457	255.0185766	182.0459086	473.9979238	240.7487082	318.785517	350.8835269	286.7609254	381.1141301	321.729204	223.2353795	398.5210765	158.4943103	382.1632292	318.4111853	285.9467157	169.176979	365.9529221	197.3122109	104.95214	138.3075737	166.4740573	449.7449341	346.3610568	382.5937451	279.5155152	223.8871582	182.3890246
aCD 161	246.9144362	370.6720754	548.4279356	287.8247684	266.0627553	142.6435522	444.0370287	807.6993406	155.5819617		143.6978858	138.1217291	140.6061704	430.7753078		147.1020403	280.8961856		274.7030752	523.3105421	458.7934118	129.6254382	441.5100479	556.6909343	539.6189829	131.0899238	568.2406255	137.4331724	274.2770978	383.7828728	555.6446708	376.895468	282.0964405	274.2213311	422.7349207	388.7279328	356.2697277	164.5198895	422.4071807	406.9728328	389.99058	172.1791892	268.2762009	282.195098	249.5917845	146.004986	133.3420426	396.5393518	167.8099395	302.911176	257.3894599	137.4371862
aCD 101									154.5493749																			129.4191406		169.3304659				136.2201439			127.6478758		133.7269805	132.650406								121.9884984				
Myristoyl-CoA 408	58.721626	98.45480524	209.7081666	113993.8844	77738.93458	126122.7976	155371.3042	125349.5619	113882.8721	118756.1256	90789.95269	110145.976	117592.6687	163956.6362	125303.3302	101968.7032	119711.2548	103013.8284	117152.1403	116782.4366	138431.882	128614.0647	62378.53901	137274.0742	161.3220188	244.7135902	148.2035606	433.3055868	428.0269061	437.6531218	529.4762776	255.3763919	315.3062788	379.9697488	810.5551645	528.6405481	546.9681505	640.9565964	625.7005677	472.4587078	299.109988	276.1056953	408.8507929	282.64367	239.4511892	425.4315671	110.380398	170.9209847	424.1558903	185.3494157	201.2181778	243.6905938
Palmitoleyl-CoA (16:1) 79	885.6218845	132.639249	153.0402465	235597.8128	126093.062	236878.722	272117.3531	239765.0559	189089.4686	192153.8765	163659.8272	162393.6606	192376.7756	251283.1283	233119.8159	147142.7504	154795.1918	171941.0381	209690.3039	201477.3617	227102.581	218684.6911	111087.2578	228028.0265	803.3447752	2181.819517	2876.733761	2692.544202	1679.751582	4521.483138	1784.629675	1794.191154	2072.074064	1891.500164	2362.039903	2586.95466	2056.460368	6314.262885	2594.397715	4455.436799	3247.494386	2305.016161	5882.296474	3292.919676	1975.833148	5835.03219	2670.619723	2309.713521	2390.54877	753.1043139	227.2555202	342.9429679
Palmitoyl-CoA (16:0) 79	497.5379225	161.0637024	136.5453873	587685.4192	374045.5579	767080.5167	824468.7841	685893.4671	634535.5552	546266.5145	607646.2485	553441.0339	580209.1341	787095.6806	611101.9496	486787.6156	475364.6327	534690.4803	636361.2559	672697.6043	786557.6542	726181.9905	252415.1826	706266.8901	532.9570483	1967.811534	2073.085815	2773.707795	1778.067414	8788.405131	1667.895871	3165.567539	2351.210536	2816.971748	1807.010224	2893.105676	2946.548662	9045.726822	2360.004081	2495.586697	3374.684806	3655.128392	4587.153902	1715.974133	1676.89042	10419.46597	1969.087722	2220.062811	2340.914628	239.3331135	179.9918568	421.6121517
Oleoyl-CoA (18:1) 79	611.0527051	30.7460676	130.8455456	696390.015	241650.2071	603111.2142	587968.3042	556562.5475	424758.0645	391409.4601	454380.9534	413398.6376	426701.2898	652188.3391	530287.2224	315515.6055	286043.5401	519074.3809	525352.3795	479186.269	498057.7559	550182.2674	194973.7177	434599.8982	556.6431172	1414.614843	1030.87472	1288.036742	2951.46555	2318.798734	682.5883596	1492.252095	1179.817137	2485.297655	1785.241218	2260.509264	1508.577927	1649.616866	2226.002977	1048.353275	1678.23451	2089.004398	982.6897651	2216.503601	3335.389911	2968.888918	1260.727	1017.073573	1930.230337	586.7635522	132.0205986	366.6071303
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compound group name	expected retention time	retention time	transition	pubchem id	kegg id	regno
Formic PARENT	Formic	4.23	3.91	45.0 / 45.0	284	C00058	37099
Acetic PAR	Acetic	3.53	3.72	59.0 / 59.0	176	C00033	24
Propionic PARENT	Propionic	3	2.99	73.0 / 73.0	1032	C00163	25
Pyruvic 32	Pyruvic	2.8	2.84	87.0 / 32.0	1060	C00022	1584
Alanine NEG PAR	Alanine	6.42	6.36	88.0 / 88.0	5950	C00041	37109
Butyric PAR	Butyric	2.6	2.75	88.1 / 88.1	264	C00246	26
Lactic 87	Lactic	2.95	2.93	89.0 / 87.0	612	C01432	122706
Lactic 71	Lactic	2.95	2.93	89.0 / 71.0	612	C01432	122706
Malonic 59	Malonic	7.12	6.99	103.0 / 59.0	867	C00383	1964
Fumaric 71	Fumaric	7.45	7.45	115.0 / 71.0	444972	C00122	37095
Succinic 73	Succinic	6.86	6.86	117.0 / 73.0	1110	C00042	1966
Succinic 99	Succinic	6.86	6.86	117.0 / 99.0	1110	C00042	1966
Cysteine PARENT	Cysteine	5.86	5.84	120.0 / 120.0	5862	C00097	37316
Taurine 80	Taurine	6.5	6.43	124.0 / 80.0	1123	C00245	37162
Oxaloacetic 87	Oxaloacetic	8	7.96	131.0 / 87.0	970	C00036	2032
Asparagine 113	Asparagine	6.68	6.69	131.0 / 113.0	6267	C00152	37114
Aspartic 88	Aspartic	6.6	6.59	132.0 / 88.0	5960	C0004	37126
Aspartic 115	Aspartic	6.6	6.59	132.0 / 115.0	5960	C0004	37126
Malic 115	Malic	7.45	7.44	133.0 / 115.0	222656	C00149	37105
Malic 71	Malic	7.45	7.44	133.0 / 71.0	222656	C00149	37105
Ketoglutaric 101	alpha-Ketoglutaric	7.12	7.11	145.0 / 101.0	51	C00026	37135
Ketoglutaric 57	alpha-Ketoglutaric	7.12	7.1	145.0 / 57.1	51	C00026	37135
Glutamic acid 102	Glutamic	6.5	6.35	146.0 / 102.1	33032	C00025	37101
Glutamic acid 128	Glutamic	6.5	6.35	146.0 / 128.0	33032	C00025	37101
Phenylalanine 147	Phenylalanine	3.9	3.81	164.1 / 147.0	6140	C00079	37108
Phenylalanine 72	Phenylalanine	3.9	3.81	164.1 / 103.0	6140	C00079	37108
Uric 124	Uric acid	5.48	5.55	167.0 / 124.0	1175	C00366	37183
Uric 96	Uric acid	5.48	5.55	167.0 / 96.0	1175	C00366	37183
Arginine 131	Arginine	13	13.03	173.1 / 131.1	6322	C00062	37289
Arginine 156	Arginine	13	13.02	173.1 / 156.1	6322	C00062	37289
Citrulline 131	Citrulline	7.05	7.04	174.1 / 131.1	9750	C00327	37494
Ascorbic acid 157	Ascorbic acid	6.75	6.84	175.0 / 157.0	54670067	C00072	42577
Ascorbic acid 79	Ascorbic acid	6.75	6.85	175.0 / 79.0	54670067	C00072	42577
Glucose 59	Glucose	6.4	6.27	179.1 / 59.0	5793	C00031	37084
Glucose 71	Glucose	6.4	6.27	179.1 / 71.0	5793	C00031	37084
myo-Inositol 161	myo-Inositol	7.67	7.62	179.1 / 161.1	892	C00137	49811
Citric 111	Citric	9.34	8.98	191.0 / 111.0	311	C00158	37071
Citric 173	Citric	9.34	9.06	191.0 / 173.0	311	C00158	37071
Myristic PAR	Myristic	1.37	1.4	227.2 / 227.2	11005	C06424	36
HEPES 80	HEPES 1	4	3.83	237.1 / 80.0	23831		166279
HEPES 107	HEPES 2	4	3.82	237.1 / 107.0	23831		166279
Cystine 120	Cystine	7.3	7.17	239.0 / 120.0	67678	C00491	37127
Cystine 74	Cystine	7.3	7.17	239.0 / 74.0	67678	C00491	37127
C75 209	C75 (contaminated signal)	1.4	1.38	253.1 / 209.0	4248455
Palmitoleic PAR	Palmitoleic	1.37	1.41	253.2 / 253.2	445638	C08362	490
Palmitic PAR	Palmitic	1.37	1.39	255.2 / 255.2	985	C00249	23
Stearic PAR	Stearic	1.37	1.41	269.2 / 269.2	5281	C01530	39
Penicillin G 289	Penicillin G	2.61	2.85	333.1 / 289.0	5904	C05551	43291
Phenol Red 93	Phenol Red	1.78	1.64	353.0 / 93.0	4766	C12600	154042
Phenol Red 195	Phenol Red	1.78	1.64	353.0 / 195.0	4766	C12600	154042
Riboflavin 243	Riboflavin	3	3.05	375.1 / 243.0	493570	C00255	37156
Pemetrexed 297	Pemetrexed	5.7	5.74	426.1 / 297.0	135410875	D07472	62865
Pemetrexed 321	Pemetrexed	5.7	5.59	426.1 / 321.0	135410875	D07472	62865
Folic 311	Folic	7.88	7.8	440.1 / 311.0	135398658	C00504	37083
GSSG 306	L-Glutathione oxidized	8.2	8.16	611.1 / 306.0	65359	C00127	49863
GSSG 179	L-Glutathione oxidized	8.2	8.16	611.1 / 179.0	65359	C00127	49863
NAD+ 540	NAD+	6.2	6.08	662.1 / 540.0	5892	C00006	71883
NAD+ 273	NAD+	6.2	6.08	662.1 / 272.9	5892	C00006	71883
NADH 408	NADH	6.12	5.96	664.1 / 408.0	439153	C00004	42581
NADH 335	NADH	6.12	5.93	664.1 / 335.0	439153	C00004	42581
NADPH 408	NADPH	8.1	8.03	744.1 / 408.0	5884	C00005	50514
NADPH 328	NADPH	8.1	8.03	744.1 / 328.0	5884	C00005	50514
Coenzyme A 79	Coenzyme A	6.46	6.3	766.1 / 79.0	87642	C00010	50040
Coenzyme A 408	Coenzyme A	6.46	6.29	766.1 / 408.0	87642	C00010	50040
FAD 79	FAD	4.8	4.94	784.1 / 79.0	643975	C00016	67574
FAD 408	FAD	4.8	4.91	784.1 / 408.0	643975	C00016	67574
Acetyl-CoA 79	Acetyl-CoA	5.75	5.52	808.1 / 79.0	444493	C00024	50043
Acetyl-CoA 408	Acetyl-CoA	5.75	5.52	808.1 / 408.0	444493	C00024	50043
Acetyl-CoA 461	Acetyl-CoA	5.75	5.52	808.1 / 461.0	444493	C00024	50043
Propionyl-CoA 408	Propionyl-CoA	5.25	5.05	822.1 / 408.0	92753	C00100	50150
Butyryl-CoA 79	Butyryl-CoA	4.95	4.75	836.1 / 79.0	122283	C00136	50132
Butyryl-CoA 408	Butyryl-CoA	4.95	4.63	836.1 / 408.0	122283	C00136	50132
Methylcrotonyl-CoA 79	Methylcrotonyl-CoA	6.24	6.1	848.1 / 79.0	6443760	C03345	37996
Methylcrotonyl-CoA 408	Methylcrotonyl-CoA	6.24	6.1	848.1 / 408.0	6443760	C03345	37996
Malonyl-CoA 408	Malonyl-CoA	8.1	7.92	852.1 / 408.0	644066	C00083	50143
Malonyl-CoA 426	Malonyl-CoA	8.1	7.91	852.1 / 426.0	644066	C00083	50143
Succinyl-CoA 408	Succinyl-CoA	7.63	7.55	866.1 / 408.0	92133	C00091	50056
Octanoyl-CoA 79	Octanoyl-CoA	6.91	6.99	892.2 / 79.0	445344	C01944	37587
HMG-CoA 408	HMG-CoA	7.38	7.17	910.2 / 408.0	445127	C00356	50087
HMG-CoA 426	HMG-CoA	7.38	7.15	910.2 / 426.0	445127	C00356	50087
Lauroyl-CoA 408	Lauroyl-CoA	3	2.83	948.3 / 408.0	165436	C01832	4404
aCD 161	aCD	7.54	7.49	971.3 / 161.0	444913	D08846	52254
aCD 101	aCD	7.54	7.59	971.3 / 101.0	444913	D08846	52254
Myristoyl-CoA 408	Myristoyl-CoA	3	2.82	976.3 / 408.0	11966124	C02593	37846
Palmitoleyl-CoA (16:1) 79	Palmitoleyl-CoA (16:1)	3	2.8	1002.3 / 79.0	25244394	C21072	58565
Palmitoyl-CoA (16:0) 79	Palmitoyl-CoA (16:0)	3	2.8	1004.3 / 79.0	644109	C00154	50139
Oleoyl-CoA (18:1) 79	Oleoyl-CoA (18:1)	3	2.8	1030.4 / 79.0	5497111	C00510	50146
METABOLITES_END
#END