#METABOLOMICS WORKBENCH Sethjparker_20250619_111251 DATATRACK_ID:6061 STUDY_ID:ST004013 ANALYSIS_ID:AN006618 PROJECT_ID:PR002501
VERSION             	1
CREATED_ON             	June 19, 2025, 7:11 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics analysis of SNAT2-deficient cells: implications for the discovery
PR:PROJECT_TITLE                 	of selective transporter inhibitors
PR:PROJECT_TYPE                  	Manuscript
PR:PROJECT_SUMMARY               	Amino acid uptake by the solute carrier family of transporter proteins is
PR:PROJECT_SUMMARY               	critical to support cell metabolism, and inhibition of transporter activity
PR:PROJECT_SUMMARY               	represents a tractable strategy to restrict nutrient availability to cancer
PR:PROJECT_SUMMARY               	cells. A small molecule inhibitor of the sodium-coupled neutral amino acid
PR:PROJECT_SUMMARY               	transporter 2 (SNAT2),
PR:PROJECT_SUMMARY               	3-(N-methyl(4-methylphenyl)sulfonamido)-N-(2-trifluoromethylbenzyl)thiophene-2-carboxamide
PR:PROJECT_SUMMARY               	(MMTC/57E), was recently identified and was shown to inhibit cell proliferation
PR:PROJECT_SUMMARY               	when combined with glucose transport inhibitors in breast and pancreatic cancer
PR:PROJECT_SUMMARY               	cell lines. In this study, we use mass spectrometry-based metabolomics and
PR:PROJECT_SUMMARY               	establish cell-based assays for the SNAT2 transporter. We show that SNAT2
PR:PROJECT_SUMMARY               	knockout cells have significant defects in amino acid availability. Using our
PR:PROJECT_SUMMARY               	established assays, we fail to observe that MMTC/57E inhibits SNAT2 activity
PR:PROJECT_SUMMARY               	likely due to its poor solubility.
PR:INSTITUTE                     	University of British Columbia
PR:DEPARTMENT                    	Biochemistry & Molecular Biology
PR:LABORATORY                    	Parker laboratory
PR:LAST_NAME                     	Parker
PR:FIRST_NAME                    	Seth
PR:ADDRESS                       	950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada
PR:EMAIL                         	seth.parker@bcchr.ca
PR:PHONE                         	6048753121
#STUDY
ST:STUDY_TITLE                   	Aqueous solubility of MMTC/57E in phosphate-buffered saline at room temperature.
ST:STUDY_SUMMARY                 	The study was designed to quantify the absolute concentration of soluble
ST:STUDY_SUMMARY                 	57E/MMTC present in PBS following a mock activity assay in tissue culture
ST:STUDY_SUMMARY                 	plates.
ST:INSTITUTE                     	University of British Columbia
ST:DEPARTMENT                    	Biochemistry & Molecular Biology
ST:LABORATORY                    	Parker laboratory
ST:LAST_NAME                     	Parker
ST:FIRST_NAME                    	Seth
ST:ADDRESS                       	950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada
ST:EMAIL                         	seth.parker@bcchr.ca
ST:PHONE                         	6048753121
#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           	1	57E_10microM_filt_r7	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_filt_r7_pos.mzML
SUBJECT_SAMPLE_FACTORS           	2	57E_10microM_filt_r8	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_filt_r8_pos.mzML
SUBJECT_SAMPLE_FACTORS           	3	57E_10microM_filt_r9	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_filt_r9_pos.mzML
SUBJECT_SAMPLE_FACTORS           	4	57E_10microM_r1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	5	57E_10microM_r2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	6	57E_10microM_r3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	7	57E_10microM_r4	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r4_pos.mzML
SUBJECT_SAMPLE_FACTORS           	8	57E_10microM_r5	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r5_pos.mzML
SUBJECT_SAMPLE_FACTORS           	9	57E_10microM_r6	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_10microM_r6_pos.mzML
SUBJECT_SAMPLE_FACTORS           	10	57E_20microM_filt_r7	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_filt_r7_pos.mzML
SUBJECT_SAMPLE_FACTORS           	11	57E_20microM_filt_r8	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_filt_r8_pos.mzML
SUBJECT_SAMPLE_FACTORS           	12	57E_20microM_filt_r9	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_filt_r9_pos.mzML
SUBJECT_SAMPLE_FACTORS           	13	57E_20microM_r1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	14	57E_20microM_r2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	15	57E_20microM_r3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	16	57E_20microM_r4	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r4_pos.mzML
SUBJECT_SAMPLE_FACTORS           	17	57E_20microM_r5	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r5_pos.mzML
SUBJECT_SAMPLE_FACTORS           	18	57E_20microM_r6	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_20microM_r6_pos.mzML
SUBJECT_SAMPLE_FACTORS           	19	57E_40microM_filt_r7	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_filt_r7_pos.mzML
SUBJECT_SAMPLE_FACTORS           	20	57E_40microM_filt_r8	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_filt_r8_pos.mzML
SUBJECT_SAMPLE_FACTORS           	21	57E_40microM_filt_r9	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_filt_r9_pos.mzML
SUBJECT_SAMPLE_FACTORS           	22	57E_40microM_r1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	23	57E_40microM_r2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	24	57E_40microM_r3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	25	57E_40microM_r4	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r4_pos.mzML
SUBJECT_SAMPLE_FACTORS           	26	57E_40microM_r5	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r5_pos.mzML
SUBJECT_SAMPLE_FACTORS           	27	57E_40microM_r6	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_40microM_r6_pos.mzML
SUBJECT_SAMPLE_FACTORS           	28	57E_solu_0pt1DMSO_10uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	29	57E_solu_0pt1DMSO_10uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	30	57E_solu_0pt1DMSO_10uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	31	57E_solu_0pt1DMSO_10uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	32	57E_solu_0pt1DMSO_10uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	33	57E_solu_0pt1DMSO_10uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_10uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	34	57E_solu_0pt1DMSO_20uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	35	57E_solu_0pt1DMSO_20uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	36	57E_solu_0pt1DMSO_20uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	37	57E_solu_0pt1DMSO_20uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	38	57E_solu_0pt1DMSO_20uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	39	57E_solu_0pt1DMSO_20uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_20uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	40	57E_solu_0pt1DMSO_40uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	41	57E_solu_0pt1DMSO_40uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	42	57E_solu_0pt1DMSO_40uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	43	57E_solu_0pt1DMSO_40uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	44	57E_solu_0pt1DMSO_40uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	45	57E_solu_0pt1DMSO_40uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_40uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	46	57E_solu_0pt1DMSO_PBS_init_1	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	47	57E_solu_0pt1DMSO_PBS_init_2	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	48	57E_solu_0pt1DMSO_PBS_init_3	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	49	57E_solu_0pt1DMSO_PBS_ps_1	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	50	57E_solu_0pt1DMSO_PBS_ps_2	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	51	57E_solu_0pt1DMSO_PBS_ps_3	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=0.10%; RAW_FILE_NAME(Raw file name)=57E_solu_0pt1DMSO_PBS_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	52	57E_solu_5DMSO_10uM_filt_1	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_filt_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	53	57E_solu_5DMSO_10uM_filt_2	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_filt_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	54	57E_solu_5DMSO_10uM_filt_3	Factor:post-filter | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_filt_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	55	57E_solu_5DMSO_10uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	56	57E_solu_5DMSO_10uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	57	57E_solu_5DMSO_10uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	58	57E_solu_5DMSO_10uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	59	57E_solu_5DMSO_10uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	60	57E_solu_5DMSO_10uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=10 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_10uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	61	57E_solu_5DMSO_20uM_filt_1	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_filt_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	62	57E_solu_5DMSO_20uM_filt_2	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_filt_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	63	57E_solu_5DMSO_20uM_filt_3	Factor:post-filter | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_filt_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	64	57E_solu_5DMSO_20uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	65	57E_solu_5DMSO_20uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	66	57E_solu_5DMSO_20uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	67	57E_solu_5DMSO_20uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	68	57E_solu_5DMSO_20uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	69	57E_solu_5DMSO_20uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=20 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_20uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	70	57E_solu_5DMSO_40uM_filt_1	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_filt_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	71	57E_solu_5DMSO_40uM_filt_2	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_filt_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	72	57E_solu_5DMSO_40uM_filt_3	Factor:post-filter | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_filt_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	73	57E_solu_5DMSO_40uM_init_1	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	74	57E_solu_5DMSO_40uM_init_2	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	75	57E_solu_5DMSO_40uM_init_3	Factor:post-shake | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	76	57E_solu_5DMSO_40uM_ps_1	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	77	57E_solu_5DMSO_40uM_ps_2	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	78	57E_solu_5DMSO_40uM_ps_3	Factor:post-spin | Sample source:57E Solubility	57E Concentration=40 microM; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_40uM_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	79	57E_solu_5DMSO_PBS_filt_1	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_filt_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	80	57E_solu_5DMSO_PBS_filt_2	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_filt_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	81	57E_solu_5DMSO_PBS_filt_3	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_filt_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	82	57E_solu_5DMSO_PBS_init_1	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_init_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	83	57E_solu_5DMSO_PBS_init_2	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_init_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	84	57E_solu_5DMSO_PBS_init_3	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_init_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	85	57E_solu_5DMSO_PBS_ps_1	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_ps_1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	86	57E_solu_5DMSO_PBS_ps_2	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_ps_2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	87	57E_solu_5DMSO_PBS_ps_3	Factor:post-spin | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=5%; RAW_FILE_NAME(Raw file name)=57E_solu_5DMSO_PBS_ps_3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	88	57E_std1_r1	Factor:none | Sample source:Standard Curve	57E Concentration=2.5 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std1_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	89	57E_std1_r2	Factor:none | Sample source:Standard Curve	57E Concentration=2.5 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std1_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	90	57E_std2_r1	Factor:none | Sample source:Standard Curve	57E Concentration=1.25 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std2_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	91	57E_std2_r2	Factor:none | Sample source:Standard Curve	57E Concentration=1.25 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std2_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	92	57E_std3_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.625 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std3_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	93	57E_std3_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.625 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std3_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	94	57E_std4_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.3125 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std4_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	95	57E_std4_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.3125 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std4_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	96	57E_std5_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.156 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std5_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	97	57E_std5_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.156 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std5_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	98	57E_std6_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.078 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std6_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	99	57E_std6_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.078 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std6_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	100	57E_std7_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.039 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std7_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	101	57E_std7_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.039 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std7_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	102	57E_std8_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.020 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std8_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	103	57E_std8_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.020 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std8_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	104	57E_std9_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.010 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std9_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	105	57E_std9_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.010 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std9_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	106	57E_std10_r1	Factor:none | Sample source:Standard Curve	57E Concentration=.005 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std10_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	107	57E_std10_r2	Factor:none | Sample source:Standard Curve	57E Concentration=.005 microM; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=57E_std10_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	108	Blank_PBS_r1	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=Blank_PBS_r1_pos.mzML
SUBJECT_SAMPLE_FACTORS           	109	Blank_PBS_r2	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=Blank_PBS_r2_pos.mzML
SUBJECT_SAMPLE_FACTORS           	110	Blank_PBS_r3	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=Blank_PBS_r3_pos.mzML
SUBJECT_SAMPLE_FACTORS           	111	PBS_filt_r7	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_filt_r7_pos.mzML
SUBJECT_SAMPLE_FACTORS           	112	PBS_filt_r8	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_filt_r8_pos.mzML
SUBJECT_SAMPLE_FACTORS           	113	PBS_filt_r9	Factor:post-filter | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_filt_r9_pos.mzML
SUBJECT_SAMPLE_FACTORS           	114	PBS_r4	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_r4_pos.mzML
SUBJECT_SAMPLE_FACTORS           	115	PBS_r5	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_r5_pos.mzML
SUBJECT_SAMPLE_FACTORS           	116	PBS_r6	Factor:post-shake | Sample source:Control (PBS)	57E Concentration=blank; DMSO Concentration=none; RAW_FILE_NAME(Raw file name)=PBS_r6_pos.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	A 10 mM stock of MMTC/57E in DMSO was diluted into 1 mL of PBS at a final DMSO
CO:COLLECTION_SUMMARY            	concentration of either 0.1% or 5% at either 10, 20 or 40 microM. The samples
CO:COLLECTION_SUMMARY            	were vortexed at ~500 rpm in a polystyrene 12-well tissue culture plate for 30
CO:COLLECTION_SUMMARY            	minutes at 20oC. 10 uL was transferred to a glass vial containing 90 uL of 80%
CO:COLLECTION_SUMMARY            	acetonitrile in water (post-shake sample). The remaining volume was transferred
CO:COLLECTION_SUMMARY            	to a 1.5 mL tube and centrifuged at 21,300 xg for 5 minutes at 20oC. 10 uL of
CO:COLLECTION_SUMMARY            	the supernatant was transferred to a glass vial containing 90 uL of 80%
CO:COLLECTION_SUMMARY            	acetonitrile in water (post-spin sample). 500 uL of the supernatant was
CO:COLLECTION_SUMMARY            	transferred to a syringe and filtered through a 0.22 micron low-bind
CO:COLLECTION_SUMMARY            	polyethersulfone (PES) filter. 10 uL of the filtrate was added to a glass vial
CO:COLLECTION_SUMMARY            	containing 90 uL of 80% acetonitrile in water (post-filter sample). All samples
CO:COLLECTION_SUMMARY            	were analyzed by LCMS, and the absolute concentration was quantified using a
CO:COLLECTION_SUMMARY            	standard curve generated by preparing a 2.5 microM stock of 57E in 80%
CO:COLLECTION_SUMMARY            	acetonitrile in water and a 10-point serial dilution.
CO:SAMPLE_TYPE                   	Media
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared directly in 80% acetonitrile in water. 2 ul of each sample
SP:SAMPLEPREP_SUMMARY            	was injected. The final concentrations calculated taking into account the
SP:SAMPLEPREP_SUMMARY            	10-fold dilution for the solubility samples.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% Water; 10 mM Ammonium Carbonate, pH 9.0
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	80-20%B (0-30 min), 20-20%B (30-40 minute), and 20-80%B (40-40.5 minute); the LC
CH:FLOW_GRADIENT                 	column was re-equilibrated using 80-80%B from 40.5-52 minute before subsequent
CH:FLOW_GRADIENT                 	injections
CH:FLOW_RATE                     	100 uL/min
CH:COLUMN_TEMPERATURE            	25°C
CH:CHROMATOGRAPHY_COMMENTS       	Only the first 4 minutes of the LCMS run were included, as 57E elutes at 2.8
CH:CHROMATOGRAPHY_COMMENTS       	minutes.
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The LC was coupled to a Thermo Scientific Exploris 240 mass spectrometer
MS:MS_COMMENTS                   	operating in heated electrospray ionization mode (HESI) for analysis. The
MS:MS_COMMENTS                   	following parameters were set for HESI: spray voltage 3.4 kV (positive) and 2 kV
MS:MS_COMMENTS                   	(negative), static spray voltage, sheath gas 25, aux gas 5, sweep gas 0.5, ion
MS:MS_COMMENTS                   	transfer tube temperature 320°C, and vaporizer temperature 75°C. The global
MS:MS_COMMENTS                   	parameters included an expected peak width of 20 seconds, mild trapping, and a
MS:MS_COMMENTS                   	default charge state of 1. A 40-min polarity switching data-dependent Top 5
MS:MS_COMMENTS                   	method was used for positive mode and a data-dependent Top 3 method was used for
MS:MS_COMMENTS                   	negative mode. Full MS scan parameters for both positive and negative modes were
MS:MS_COMMENTS                   	set as follows: scan range 67-1000 m/z collected in profile mode, Orbitrap
MS:MS_COMMENTS                   	resolution 120,000, RF lens 70%, AGC target of 300%, and maximum injection time
MS:MS_COMMENTS                   	set to automatic. ddMS2 for positive mode were collected in centroid mode at an
MS:MS_COMMENTS                   	Orbitrap resolution of 30,000, isolation window of 1.5 m/z, an AGC target set to
MS:MS_COMMENTS                   	standard, a maximum injection time set to automatic, and a normalized collision
MS:MS_COMMENTS                   	energy set to 10%, 30%, and 80%. ddMS2 for negative mode were collected in
MS:MS_COMMENTS                   	centroid mode at an Orbitrap resolution of 30,000, isolation window of 2 m/z, an
MS:MS_COMMENTS                   	AGC target set to standard, a maximum injection time set to automatic, and a
MS:MS_COMMENTS                   	normalized collision energy set to 30%. For both positive and negative ddMS2, we
MS:MS_COMMENTS                   	applied an intensity threshold of 5e4 and a dynamic exclusion of 5 ppm for 10
MS:MS_COMMENTS                   	seconds, excluding isotopes. A targeted selected ion monitoring (tSIM) scan was
MS:MS_COMMENTS                   	also included for pipecolate and P6C/P2C, and the retention time ranges were
MS:MS_COMMENTS                   	based on elution of authentic standards (pipecolate) or from positive samples
MS:MS_COMMENTS                   	(Aldh7a1-deficient tissues). The tSIM scan for pipecolate was collected from
MS:MS_COMMENTS                   	8-12 minutes in negative mode at an isolation window of 4 m/z (for metabolomics)
MS:MS_COMMENTS                   	or 18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap
MS:MS_COMMENTS                   	resolution of 120,000, a RF lens at 70%, an automatic maximum injection time,
MS:MS_COMMENTS                   	and collected in profile mode. The tSIM scan for P6C/P2C was collected from 6-10
MS:MS_COMMENTS                   	minutes in positive mode at an isolation window of 4 m/z (for metabolomics) or
MS:MS_COMMENTS                   	18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap
MS:MS_COMMENTS                   	resolution of 120,000, a RF lens at 70%, an automatic maximum injection time,
MS:MS_COMMENTS                   	and collected in profile mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ion counts
MS_METABOLITE_DATA_START
Samples	57E_solu_0pt1DMSO_10uM_init_1	57E_solu_0pt1DMSO_10uM_init_2	57E_solu_0pt1DMSO_10uM_init_3	57E_solu_0pt1DMSO_10uM_ps_1	57E_solu_0pt1DMSO_10uM_ps_2	57E_solu_0pt1DMSO_10uM_ps_3	57E_solu_0pt1DMSO_20uM_init_1	57E_solu_0pt1DMSO_20uM_init_2	57E_solu_0pt1DMSO_20uM_init_3	57E_solu_0pt1DMSO_20uM_ps_1	57E_solu_0pt1DMSO_20uM_ps_2	57E_solu_0pt1DMSO_20uM_ps_3	57E_solu_0pt1DMSO_40uM_init_1	57E_solu_0pt1DMSO_40uM_init_2	57E_solu_0pt1DMSO_40uM_init_3	57E_solu_0pt1DMSO_40uM_ps_1	57E_solu_0pt1DMSO_40uM_ps_2	57E_solu_0pt1DMSO_40uM_ps_3	57E_solu_0pt1DMSO_PBS_init_1	57E_solu_0pt1DMSO_PBS_init_2	57E_solu_0pt1DMSO_PBS_init_3	57E_solu_0pt1DMSO_PBS_ps_1	57E_solu_0pt1DMSO_PBS_ps_2	57E_solu_0pt1DMSO_PBS_ps_3	57E_solu_5DMSO_10uM_filt_1	57E_solu_5DMSO_10uM_filt_2	57E_solu_5DMSO_10uM_filt_3	57E_solu_5DMSO_10uM_init_1	57E_solu_5DMSO_10uM_init_2	57E_solu_5DMSO_10uM_init_3	57E_solu_5DMSO_10uM_ps_1	57E_solu_5DMSO_10uM_ps_2	57E_solu_5DMSO_10uM_ps_3	57E_solu_5DMSO_20uM_filt_1	57E_solu_5DMSO_20uM_filt_2	57E_solu_5DMSO_20uM_filt_3	57E_solu_5DMSO_20uM_init_1	57E_solu_5DMSO_20uM_init_2	57E_solu_5DMSO_20uM_init_3	57E_solu_5DMSO_20uM_ps_1	57E_solu_5DMSO_20uM_ps_2	57E_solu_5DMSO_20uM_ps_3	57E_solu_5DMSO_40uM_filt_1	57E_solu_5DMSO_40uM_filt_2	57E_solu_5DMSO_40uM_filt_3	57E_solu_5DMSO_40uM_init_1	57E_solu_5DMSO_40uM_init_2	57E_solu_5DMSO_40uM_init_3	57E_solu_5DMSO_40uM_ps_1	57E_solu_5DMSO_40uM_ps_2	57E_solu_5DMSO_40uM_ps_3	57E_solu_5DMSO_PBS_filt_1	57E_solu_5DMSO_PBS_filt_2	57E_solu_5DMSO_PBS_filt_3	57E_solu_5DMSO_PBS_init_1	57E_solu_5DMSO_PBS_init_2	57E_solu_5DMSO_PBS_init_3	57E_solu_5DMSO_PBS_ps_1	57E_solu_5DMSO_PBS_ps_2	57E_solu_5DMSO_PBS_ps_3	Blank_PBS_r1	Blank_PBS_r2	Blank_PBS_r3	57E_10microM_r1	57E_10microM_r2	57E_10microM_r3	57E_20microM_r1	57E_20microM_r2	57E_20microM_r3	57E_40microM_r1	57E_40microM_r2	57E_40microM_r3	57E_std1_r1	57E_std10_r1	57E_std2_r1	57E_std3_r1	57E_std4_r1	57E_std5_r1	57E_std6_r1	57E_std7_r1	57E_std8_r1	57E_std9_r1	57E_10microM_r4	57E_10microM_r5	57E_10microM_r6	57E_20microM_r4	57E_20microM_r5	57E_20microM_r6	57E_40microM_r4	57E_40microM_r5	57E_40microM_r6	57E_std1_r2	57E_std10_r2	57E_std2_r2	57E_std3_r2	57E_std4_r2	57E_std5_r2	57E_std6_r2	57E_std7_r2	57E_std8_r2	57E_std9_r2	PBS_r4	PBS_r5	PBS_r6
Factors	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-filter | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-spin | Sample source:57E Solubility	Factor:post-filter | Sample source:Control (PBS)	Factor:post-filter | Sample source:Control (PBS)	Factor:post-filter | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-spin | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:post-shake | Sample source:57E Solubility	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:none | Sample source:Standard Curve	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)	Factor:post-shake | Sample source:Control (PBS)
57E_pos	22948905.1	18849620.46	17979785.88	3687834.269	4080947.687	5695733.198	31485187.96	28476279.65	36855375.64	11181546.33	11409279.85	12213212.08	103478709	99129135.7	105393449.8	35660544.71	54570301.99	43490246.03	0	0	5343.707214	0	0	0	0	0	0	26824533.52	27837025.92	25464232.66	8209316.456	11996473.45	13878075.2	0	0	0	61727888.56	43043874.72	64297581.09	32686018.94	27166048.23	26977985.92	0	0	0	108630473.5	132236245.9	116862897.5	55184762.92	69166916.78	72152248.49	4219.912884	0	0	3582.766204	0	4787.542415	0	0	0	363840.5456	508605.1772	158579.129	19065143.62	9788314.835	14904446.18	29367020.39	14380244.68	37317924.83	96242470.39	68514443.73	129483378.5	236148491.5	477314.5661	116001029.8	56754770.13	25217062.96	13536715.38	6733241.257	3465229.314	1647918.365	953642.8769	18046670.57	12954716.41	13322260.95	38404070.94	23504838.88	35910953.11	110157927.2	81800602.03	71989512.74	266270738.4	654959.9299	127282710.9	60202755.37	30246314.27	14545427.83	8238746.843	4023885.664	2254661.918	1205855.27	934031.6219	294699.9751	264970.7506
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT	Mass (m/z)
57E_pos	2.95	469.0846
METABOLITES_END
#END