#METABOLOMICS WORKBENCH nemes_20230703_200625 DATATRACK_ID:4136 STUDY_ID:ST002778 ANALYSIS_ID:AN004523 PROJECT_ID:PR001733
VERSION             	1
CREATED_ON             	July 11, 2023, 12:58 pm
#PROJECT
PR:PROJECT_TITLE                 	Cell Lineage-Guided Microanalytical Mass Spectrometry Reveals Increased Energy
PR:PROJECT_TITLE                 	Metabolism and Reactive Oxygen Species in the Vertebrate Organizer
PR:PROJECT_SUMMARY               	We performed targeted metabolomic analysis on the Spemann-Mangold Organizer
PR:PROJECT_SUMMARY               	(SMO) tissue in the frog (Xenopus laevis) and the remainder of dissected embryos
PR:PROJECT_SUMMARY               	(RE). The goal of this study is to quantify a panel of targeted metabolite
PR:PROJECT_SUMMARY               	intermediates from glycolysis, phosphate energy pool, and mitochondrial activity
PR:PROJECT_SUMMARY               	including the TCA cycle. Metabolites were extracted from the dissected tissues,
PR:PROJECT_SUMMARY               	reconstituted, and analyzed using liquid chromatography (LC) electrospray
PR:PROJECT_SUMMARY               	ionization (ESI) mass spectrometry (MS). The targeted metabolite measurements
PR:PROJECT_SUMMARY               	were performed on a trapped ion mobility time-of-flight mass spectrometer
PR:PROJECT_SUMMARY               	(timsTOF PRO, Bruker). Targeted MS assays on the metabolite intermediates
PR:PROJECT_SUMMARY               	produced downstream, complemented by classical fluorescence-based metabolite
PR:PROJECT_SUMMARY               	assays when available, revealed local oxidative stress and enrichment of
PR:PROJECT_SUMMARY               	reactive oxygen species (ROS) in the SMO.
PR:INSTITUTE                     	University of Maryland
PR:DEPARTMENT                    	Chemistry & Biochemistry
PR:LAST_NAME                     	Nemes
PR:FIRST_NAME                    	Peter
PR:ADDRESS                       	8051 Regents Drive, College Park, MD 20742, USA
PR:EMAIL                         	nemes@umd.edu
PR:PHONE                         	301-405-0373
PR:FUNDING_SOURCE                	National Institutes of Health under Award no. 1R35GM124755
PR:CONTRIBUTORS                  	Aparna B. Baxi, Jie Li, Vi M. Quach, and Peter Nemes
#STUDY
ST:STUDY_TITLE                   	Cell Lineage-Guided Microanalytical Mass Spectrometry Reveals Increased Energy
ST:STUDY_TITLE                   	Metabolism and Reactive Oxygen Species in the Vertebrate Organizer
ST:STUDY_SUMMARY                 	We performed targeted metabolomic analysis on the Spemann-Mangold Organizer
ST:STUDY_SUMMARY                 	(SMO) tissue in the frog (Xenopus laevis) and the remainder of dissected embryos
ST:STUDY_SUMMARY                 	(RE). Metabolites were extracted from the dissected tissues, reconstituted, and
ST:STUDY_SUMMARY                 	analyzed using liquid chromatography (LC) electrospray ionization (ESI) mass
ST:STUDY_SUMMARY                 	spectrometry (MS). The targeted metabolite measurements were performed on a
ST:STUDY_SUMMARY                 	trapped ion mobility time-of-flight mass spectrometer (timsTOF PRO, Bruker).
ST:INSTITUTE                     	University of Maryland
ST:DEPARTMENT                    	Chemistry & Biochemistry
ST:LAST_NAME                     	Nemes
ST:FIRST_NAME                    	Peter
ST:ADDRESS                       	8051 Regents Drive, College Park, MD 20742, USA
ST:EMAIL                         	nemes@umd.edu
ST:PHONE                         	3014050373
#SUBJECT
SU:SUBJECT_TYPE                  	Other organism
SU:SUBJECT_SPECIES               	Xenopus laevis
SU:TAXONOMY_ID                   	8355
#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_1_849	2021-02-01 JL02 SO1 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL02 SO1 MRM LM TR1_1-C,1_1_849.d"
SUBJECT_SAMPLE_FACTORS           	1_1_850	2021-02-01 JL03 SO1 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL03 SO1 MRM LM TR2_1-C,1_1_850.d"
SUBJECT_SAMPLE_FACTORS           	1_1_851	2021-02-01 JL04 SO1 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL04 SO1 MRM LM TR3_1-C,1_1_851.d"
SUBJECT_SAMPLE_FACTORS           	1_1_852	2021-02-01 JL05 SO WE 1 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL05 SO WE 1 MRM LM TR1_1-E,1_1_852.d"
SUBJECT_SAMPLE_FACTORS           	1_1_853	2021-02-01 JL06 SO WE 1 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL06 SO WE 1 MRM LM TR2_1-E,1_1_853.d"
SUBJECT_SAMPLE_FACTORS           	1_1_854	2021-02-01 JL07 SO WE 1 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-02-01 JL07 SO WE 1 MRM LM TR3_1-E,1_1_854.d"
SUBJECT_SAMPLE_FACTORS           	2_1_856	2021-02-01 JL09 SO2 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL09 SO2 MRM LM TR1_1-C,2_1_856.d"
SUBJECT_SAMPLE_FACTORS           	2_1_857	2021-02-01 JL10 SO2 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL10 SO2 MRM LM TR2_1-C,2_1_857.d"
SUBJECT_SAMPLE_FACTORS           	2_1_858	2021-02-01 JL11 SO2 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL11 SO2 MRM LM TR3_1-C,2_1_858.d"
SUBJECT_SAMPLE_FACTORS           	2_1_859	2021-02-01 JL12 SO WE 2 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL12 SO WE 2 MRM LM TR1_1-E,2_1_859.d"
SUBJECT_SAMPLE_FACTORS           	2_1_860	2021-02-01 JL13 SO WE 2 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL13 SO WE 2 MRM LM TR2_1-E,2_1_860.d"
SUBJECT_SAMPLE_FACTORS           	2_1_861	2021-02-01 JL14 SO WE 2 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-02-01 JL14 SO WE 2 MRM LM TR3_1-E,2_1_861.d"
SUBJECT_SAMPLE_FACTORS           	3_1_863	2021-02-01 JL16 SO3 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL16 SO3 MRM LM TR1_1-C,3_1_863.d"
SUBJECT_SAMPLE_FACTORS           	3_1_864	2021-02-01 JL17 SO3 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL17 SO3 MRM LM TR2_1-C,3_1_864.d"
SUBJECT_SAMPLE_FACTORS           	3_1_865	2021-02-01 JL18 SO3 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL18 SO3 MRM LM TR3_1-C,3_1_865.d"
SUBJECT_SAMPLE_FACTORS           	3_1_866	2021-02-01 JL19 SO WE 3 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL19 SO WE 3 MRM LM TR1_1-E,3_1_866.d"
SUBJECT_SAMPLE_FACTORS           	3_1_867	2021-02-01 JL20 SO WE 3 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL20 SO WE 3 MRM LM TR2_1-E,3_1_867.d"
SUBJECT_SAMPLE_FACTORS           	3_1_868	2021-02-01 JL21 SO WE 3 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-02-01 JL21 SO WE 3 MRM LM TR3_1-E,3_1_868.d"
SUBJECT_SAMPLE_FACTORS           	4_1_870	2021-02-01 JL23 SO4 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL23 SO4 MRM LM TR1_1-C,4_1_870.d"
SUBJECT_SAMPLE_FACTORS           	4_1_871	2021-02-01 JL24 SO4 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL24 SO4 MRM LM TR2_1-C,4_1_871.d"
SUBJECT_SAMPLE_FACTORS           	4_1_872	2021-02-01 JL25 SO4 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL25 SO4 MRM LM TR3_1-C,4_1_872.d"
SUBJECT_SAMPLE_FACTORS           	4_1_873	2021-02-01 JL26 SO WE 4 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL26 SO WE 4 MRM LM TR1_1-E,4_1_873.d"
SUBJECT_SAMPLE_FACTORS           	4_1_874	2021-02-01 JL27 SO WE 4 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL27 SO WE 4 MRM LM TR2_1-E,4_1_874.d"
SUBJECT_SAMPLE_FACTORS           	4_1_875	2021-02-01 JL28 SO WE 4 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-02-01 JL28 SO WE 4 MRM LM TR3_1-E,4_1_875.d"
SUBJECT_SAMPLE_FACTORS           	5_1_877	2021-02-01 JL30 SO5 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL30 SO5 MRM LM TR1_1-C,5_1_877.d"
SUBJECT_SAMPLE_FACTORS           	5_1_878	2021-02-01 JL31 SO5 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL31 SO5 MRM LM TR2_1-C,5_1_878.d"
SUBJECT_SAMPLE_FACTORS           	5_1_879	2021-02-01 JL32 SO5 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL32 SO5 MRM LM TR3_1-C,5_1_879.d"
SUBJECT_SAMPLE_FACTORS           	5_1_880	2021-02-01 JL33 SO WE 5 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL33 SO WE 5 MRM LM TR1_1-E,5_1_880.d"
SUBJECT_SAMPLE_FACTORS           	5_1_881	2021-02-01 JL34 SO WE 5 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL34 SO WE 5 MRM LM TR2_1-E,5_1_881.d"
SUBJECT_SAMPLE_FACTORS           	5_1_882	2021-02-01 JL35 SO WE 5 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-02-01 JL35 SO WE 5 MRM LM TR3_1-E,5_1_882.d"
SUBJECT_SAMPLE_FACTORS           	6_1_884	2021-02-01 JL37 SO6 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL37 SO6 MRM LM TR1_1-C,6_1_884.d"
SUBJECT_SAMPLE_FACTORS           	6_1_885	2021-02-01 JL38 SO6 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL38 SO6 MRM LM TR2_1-C,6_1_885.d"
SUBJECT_SAMPLE_FACTORS           	6_1_886	2021-02-01 JL39 SO6 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL39 SO6 MRM LM TR3_1-C,6_1_886.d"
SUBJECT_SAMPLE_FACTORS           	6_1_887	2021-02-01 JL40 SO WE 6 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL40 SO WE 6 MRM LM TR1_1-E,6_1_887.d"
SUBJECT_SAMPLE_FACTORS           	6_1_888	2021-02-01 JL41 SO WE 6 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL41 SO WE 6 MRM LM TR2_1-E,6_1_888.d"
SUBJECT_SAMPLE_FACTORS           	6_1_889	2021-02-01 JL42 SO WE 6 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-02-01 JL42 SO WE 6 MRM LM TR3_1-E,6_1_889.d"
SUBJECT_SAMPLE_FACTORS           	7_1_891	2021-02-01 JL44 SO7 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL44 SO7 MRM LM TR1_1-C,7_1_891.d"
SUBJECT_SAMPLE_FACTORS           	7_1_892	2021-02-01 JL45 SO7 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL45 SO7 MRM LM TR2_1-C,7_1_892.d"
SUBJECT_SAMPLE_FACTORS           	7_1_893	2021-02-01 JL46 SO7 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL46 SO7 MRM LM TR3_1-C,7_1_893.d"
SUBJECT_SAMPLE_FACTORS           	7_1_894	2021-02-01 JL47 SO WE 7 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL47 SO WE 7 MRM LM TR1_1-E,7_1_894.d"
SUBJECT_SAMPLE_FACTORS           	7_1_895	2021-02-01 JL48 SO WE 7 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL48 SO WE 7 MRM LM TR2_1-E,7_1_895.d"
SUBJECT_SAMPLE_FACTORS           	7_1_896	2021-02-01 JL49 SO WE 7 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-02-01 JL49 SO WE 7 MRM LM TR3_1-E,7_1_896.d"
SUBJECT_SAMPLE_FACTORS           	8_1_898	2021-02-01 JL51 SO8 MRM LM TR1_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL51 SO8 MRM LM TR1_1-C,8_1_898.d"
SUBJECT_SAMPLE_FACTORS           	8_1_899	2021-02-01 JL52 SO8 MRM LM TR2_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL52 SO8 MRM LM TR2_1-C,8_1_899.d"
SUBJECT_SAMPLE_FACTORS           	8_1_900	2021-02-01 JL53 SO8 MRM LM TR3_1-C	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL53 SO8 MRM LM TR3_1-C,8_1_900.d"
SUBJECT_SAMPLE_FACTORS           	8_1_901	2021-02-01 JL54 SO WE 8 MRM LM TR1_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL54 SO WE 8 MRM LM TR1_1-E,8_1_901.d"
SUBJECT_SAMPLE_FACTORS           	8_1_902	2021-02-01 JL55 SO WE 8 MRM LM TR2_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL55 SO WE 8 MRM LM TR2_1-E,8_1_902.d"
SUBJECT_SAMPLE_FACTORS           	8_1_903	2021-02-01 JL56 SO WE 8 MRM LM TR3_1-E	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-02-01 JL56 SO WE 8 MRM LM TR3_1-E,8_1_903.d"
SUBJECT_SAMPLE_FACTORS           	1_1_905	2021-02-01 JL58 SO9 MRM LM TR1_1-D	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL58 SO9 MRM LM TR1_1-D,1_1_905.d"
SUBJECT_SAMPLE_FACTORS           	1_1_906	2021-02-01 JL59 SO9 MRM LM TR2_1-D	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL59 SO9 MRM LM TR2_1-D,1_1_906.d"
SUBJECT_SAMPLE_FACTORS           	1_1_907	2021-02-01 JL60 SO9 MRM LM TR3_1-D	Sample type:SMO	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL60 SO9 MRM LM TR3_1-D,1_1_907.d"
SUBJECT_SAMPLE_FACTORS           	1_1_908	2021-02-01 JL61 SO WE 9 MRM LM TR1_1-F	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL61 SO WE 9 MRM LM TR1_1-F,1_1_908.d"
SUBJECT_SAMPLE_FACTORS           	1_1_909	2021-02-01 JL62 SO WE 9 MRM LM TR2_1-F	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL62 SO WE 9 MRM LM TR2_1-F,1_1_909.d"
SUBJECT_SAMPLE_FACTORS           	1_1_910	2021-02-01 JL63 SO WE 9 MRM LM TR3_1-F	Sample type:RE	Targeted metabolites=Low-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-02-01 JL63 SO WE 9 MRM LM TR3_1-F,1_1_910.d"
SUBJECT_SAMPLE_FACTORS           	1_1_784	2021-01-31 JL02 SO1 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL02 SO1 MRM TR1_1-C,1_1_784.d"
SUBJECT_SAMPLE_FACTORS           	1_1_785	2021-01-31 JL03 SO1 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL03 SO1 MRM TR2_1-C,1_1_785.d"
SUBJECT_SAMPLE_FACTORS           	1_1_786	2021-01-31 JL04 SO1 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL04 SO1 MRM TR3_1-C,1_1_786.d"
SUBJECT_SAMPLE_FACTORS           	1_1_787	2021-01-31 JL05 SO WE 1 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL05 SO WE 1 MRM TR1_1-E,1_1_787.d"
SUBJECT_SAMPLE_FACTORS           	1_1_788	2021-01-31 JL06 SO WE 1 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL06 SO WE 1 MRM TR2_1-E,1_1_788.d"
SUBJECT_SAMPLE_FACTORS           	1_1_789	2021-01-31 JL07 SO WE 1 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=1; RAW_FILE_NAME="2021-01-31 JL07 SO WE 1 MRM TR3_1-E,1_1_789.d"
SUBJECT_SAMPLE_FACTORS           	2_1_791	2021-01-31 JL09 SO2 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL09 SO2 MRM TR1_1-C,2_1_791.d"
SUBJECT_SAMPLE_FACTORS           	2_1_792	2021-01-31 JL10 SO2 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL10 SO2 MRM TR2_1-C,2_1_792.d"
SUBJECT_SAMPLE_FACTORS           	2_1_793	2021-01-31 JL11 SO2 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL11 SO2 MRM TR3_1-C,2_1_793.d"
SUBJECT_SAMPLE_FACTORS           	2_1_794	2021-01-31 JL12 SO WE 2 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL12 SO WE 2 MRM TR1_1-E,2_1_794.d"
SUBJECT_SAMPLE_FACTORS           	2_1_795	2021-01-31 JL13 SO WE 2 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL13 SO WE 2 MRM TR2_1-E,2_1_795.d"
SUBJECT_SAMPLE_FACTORS           	2_1_796	2021-01-31 JL14 SO WE 2 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=2; RAW_FILE_NAME="2021-01-31 JL14 SO WE 2 MRM TR3_1-E,2_1_796.d"
SUBJECT_SAMPLE_FACTORS           	3_1_798	2021-01-31 JL16 SO3 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL16 SO3 MRM TR1_1-C,3_1_798.d"
SUBJECT_SAMPLE_FACTORS           	3_1_799	2021-01-31 JL17 SO3 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL17 SO3 MRM TR2_1-C,3_1_799.d"
SUBJECT_SAMPLE_FACTORS           	3_1_800	2021-01-31 JL18 SO3 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL18 SO3 MRM TR3_1-C,3_1_800.d"
SUBJECT_SAMPLE_FACTORS           	3_1_801	2021-01-31 JL19 SO WE 3 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL19 SO WE 3 MRM TR1_1-E,3_1_801.d"
SUBJECT_SAMPLE_FACTORS           	3_1_802	2021-01-31 JL20 SO WE 3 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL20 SO WE 3 MRM TR2_1-E,3_1_802.d"
SUBJECT_SAMPLE_FACTORS           	3_1_803	2021-01-31 JL21 SO WE 3 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=3; RAW_FILE_NAME="2021-01-31 JL21 SO WE 3 MRM TR3_1-E,3_1_803.d"
SUBJECT_SAMPLE_FACTORS           	4_1_805	2021-01-31 JL23 SO4 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL23 SO4 MRM TR1_1-C,4_1_805.d"
SUBJECT_SAMPLE_FACTORS           	4_1_806	2021-01-31 JL24 SO4 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL24 SO4 MRM TR2_1-C,4_1_806.d"
SUBJECT_SAMPLE_FACTORS           	4_1_807	2021-01-31 JL25 SO4 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL25 SO4 MRM TR3_1-C,4_1_807.d"
SUBJECT_SAMPLE_FACTORS           	4_1_808	2021-01-31 JL26 SO WE 4 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL26 SO WE 4 MRM TR1_1-E,4_1_808.d"
SUBJECT_SAMPLE_FACTORS           	4_1_809	2021-01-31 JL27 SO WE 4 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL27 SO WE 4 MRM TR2_1-E,4_1_809.d"
SUBJECT_SAMPLE_FACTORS           	4_1_810	2021-01-31 JL28 SO WE 4 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=4; RAW_FILE_NAME="2021-01-31 JL28 SO WE 4 MRM TR3_1-E,4_1_810.d"
SUBJECT_SAMPLE_FACTORS           	5_1_812	2021-01-31 JL30 SO5 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL30 SO5 MRM TR1_1-C,5_1_812.d"
SUBJECT_SAMPLE_FACTORS           	5_1_813	2021-01-31 JL31 SO5 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL31 SO5 MRM TR2_1-C,5_1_813.d"
SUBJECT_SAMPLE_FACTORS           	5_1_814	2021-01-31 JL32 SO5 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL32 SO5 MRM TR3_1-C,5_1_814.d"
SUBJECT_SAMPLE_FACTORS           	5_1_815	2021-01-31 JL33 SO WE 5 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL33 SO WE 5 MRM TR1_1-E,5_1_815.d"
SUBJECT_SAMPLE_FACTORS           	5_1_816	2021-01-31 JL34 SO WE 5 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL34 SO WE 5 MRM TR2_1-E,5_1_816.d"
SUBJECT_SAMPLE_FACTORS           	5_1_817	2021-01-31 JL35 SO WE 5 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=5; RAW_FILE_NAME="2021-01-31 JL35 SO WE 5 MRM TR3_1-E,5_1_817.d"
SUBJECT_SAMPLE_FACTORS           	6_1_819	2021-01-31 JL37 SO6 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL37 SO6 MRM TR1_1-C,6_1_819.d"
SUBJECT_SAMPLE_FACTORS           	6_1_820	2021-01-31 JL38 SO6 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL38 SO6 MRM TR2_1-C,6_1_820.d"
SUBJECT_SAMPLE_FACTORS           	6_1_821	2021-01-31 JL39 SO6 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL39 SO6 MRM TR3_1-C,6_1_821.d"
SUBJECT_SAMPLE_FACTORS           	6_1_822	2021-01-31 JL40 SO WE 6 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL40 SO WE 6 MRM TR1_1-E,6_1_822.d"
SUBJECT_SAMPLE_FACTORS           	6_1_823	2021-01-31 JL41 SO WE 6 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL41 SO WE 6 MRM TR2_1-E,6_1_823.d"
SUBJECT_SAMPLE_FACTORS           	6_1_824	2021-01-31 JL42 SO WE 6 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=6; RAW_FILE_NAME="2021-01-31 JL42 SO WE 6 MRM TR3_1-E,6_1_824.d"
SUBJECT_SAMPLE_FACTORS           	7_1_826	2021-01-31 JL44 SO7 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL44 SO7 MRM TR1_1-C,7_1_826.d"
SUBJECT_SAMPLE_FACTORS           	7_1_827	2021-01-31 JL45 SO7 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL45 SO7 MRM TR2_1-C,7_1_827.d"
SUBJECT_SAMPLE_FACTORS           	7_1_828	2021-01-31 JL46 SO7 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL46 SO7 MRM TR3_1-C,7_1_828.d"
SUBJECT_SAMPLE_FACTORS           	7_1_829	2021-01-31 JL47 SO WE 7 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL47 SO WE 7 MRM TR1_1-E,7_1_829.d"
SUBJECT_SAMPLE_FACTORS           	7_1_830	2021-01-31 JL48 SO WE 7 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL48 SO WE 7 MRM TR2_1-E,7_1_830.d"
SUBJECT_SAMPLE_FACTORS           	7_1_831	2021-01-31 JL49 SO WE 7 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=7; RAW_FILE_NAME="2021-01-31 JL49 SO WE 7 MRM TR3_1-E,7_1_831.d"
SUBJECT_SAMPLE_FACTORS           	8_1_833	2021-01-31 JL51 SO8 MRM TR1_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL51 SO8 MRM TR1_1-C,8_1_833.d"
SUBJECT_SAMPLE_FACTORS           	8_1_834	2021-01-31 JL52 SO8 MRM TR2_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL52 SO8 MRM TR2_1-C,8_1_834.d"
SUBJECT_SAMPLE_FACTORS           	8_1_835	2021-01-31 JL53 SO8 MRM TR3_1-C	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL53 SO8 MRM TR3_1-C,8_1_835.d"
SUBJECT_SAMPLE_FACTORS           	8_1_836	2021-01-31 JL54 SO WE 8 MRM TR1_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL54 SO WE 8 MRM TR1_1-E,8_1_836.d"
SUBJECT_SAMPLE_FACTORS           	8_1_837	2021-01-31 JL55 SO WE 8 MRM TR2_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL55 SO WE 8 MRM TR2_1-E,8_1_837.d"
SUBJECT_SAMPLE_FACTORS           	8_1_838	2021-01-31 JL56 SO WE 8 MRM TR3_1-E	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=8; RAW_FILE_NAME="2021-01-31 JL56 SO WE 8 MRM TR3_1-E,8_1_838.d"
SUBJECT_SAMPLE_FACTORS           	1_1_840	2021-01-31 JL58 SO9 MRM TR1_1-D	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL58 SO9 MRM TR1_1-D,1_1_840.d"
SUBJECT_SAMPLE_FACTORS           	1_1_841	2021-01-31 JL59 SO9 MRM TR2_1-D	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL59 SO9 MRM TR2_1-D,1_1_841.d"
SUBJECT_SAMPLE_FACTORS           	1_1_842	2021-01-31 JL60 SO9 MRM TR3_1-D	Sample type:SMO	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL60 SO9 MRM TR3_1-D,1_1_842.d"
SUBJECT_SAMPLE_FACTORS           	1_1_843	2021-01-31 JL61 SO WE 9 MRM TR1_1-F	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL61 SO WE 9 MRM TR1_1-F,1_1_843.d"
SUBJECT_SAMPLE_FACTORS           	1_1_844	2021-01-31 JL62 SO WE 9 MRM TR2_1-F	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL62 SO WE 9 MRM TR2_1-F,1_1_844.d"
SUBJECT_SAMPLE_FACTORS           	1_1_845	2021-01-31 JL63 SO WE 9 MRM TR3_1-F	Sample type:RE	Targeted metabolites=High-mass range metabolites; Biological replicate identifier=9; RAW_FILE_NAME="2021-01-31 JL63 SO WE 9 MRM TR3_1-F,1_1_845.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1806	2021-09-10 JL48 SOWE1 3x dilution GSH GSSG MRM TR1_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL48 SOWE1 3x dilution GSH GSSG MRM TR1_1-B,1_1_1806.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1807	2021-09-10 JL49 SOWE1 3x dilution GSH GSSG MRM TR2_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL49 SOWE1 3x dilution GSH GSSG MRM TR2_1-B,1_1_1807.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1808	2021-09-10 JL50 SOWE1 3x dilution GSH GSSG MRM TR3_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL50 SOWE1 3x dilution GSH GSSG MRM TR3_1-B,1_1_1808.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1810	2021-09-10 JL52 SO1 3x dilution GSH GSSG MRM TR1_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL52 SO1 3x dilution GSH GSSG MRM TR1_1-B,2_1_1810.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1811	2021-09-10 JL53 SO1 3x dilution GSH GSSG MRM TR2_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL53 SO1 3x dilution GSH GSSG MRM TR2_1-B,2_1_1811.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1812	2021-09-10 JL54 SO1 3x dilution GSH GSSG MRM TR3_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=1; RAW_FILE_NAME="2021-09-10 JL54 SO1 3x dilution GSH GSSG MRM TR3_1-B,2_1_1812.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1814	2021-09-10 JL56 SOWE2 3x dilution GSH GSSG MRM TR1_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL56 SOWE2 3x dilution GSH GSSG MRM TR1_1-B,3_1_1814.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1815	2021-09-10 JL57 SOWE2 3x dilution GSH GSSG MRM TR2_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL57 SOWE2 3x dilution GSH GSSG MRM TR2_1-B,3_1_1815.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1816	2021-09-10 JL58 SOWE2 3x dilution GSH GSSG MRM TR3_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL58 SOWE2 3x dilution GSH GSSG MRM TR3_1-B,3_1_1816.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1818	2021-09-10 JL60 SO2 3x dilution GSH GSSG MRM TR1_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL60 SO2 3x dilution GSH GSSG MRM TR1_1-B,4_1_1818.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1819	2021-09-10 JL61 SO2 3x dilution GSH GSSG MRM TR2_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL61 SO2 3x dilution GSH GSSG MRM TR2_1-B,4_1_1819.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1820	2021-09-10 JL62 SO2 3x dilution GSH GSSG MRM TR3_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=2; RAW_FILE_NAME="2021-09-10 JL62 SO2 3x dilution GSH GSSG MRM TR3_1-B,4_1_1820.d"
SUBJECT_SAMPLE_FACTORS           	5_1_1822	2021-09-10 JL64 SOWE3 3x dilution GSH GSSG MRM TR1_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL64 SOWE3 3x dilution GSH GSSG MRM TR1_1-B,5_1_1822.d"
SUBJECT_SAMPLE_FACTORS           	5_1_1823	2021-09-10 JL65 SOWE3 3x dilution GSH GSSG MRM TR2_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL65 SOWE3 3x dilution GSH GSSG MRM TR2_1-B,5_1_1823.d"
SUBJECT_SAMPLE_FACTORS           	5_1_1824	2021-09-10 JL66 SOWE3 3x dilution GSH GSSG MRM TR3_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL66 SOWE3 3x dilution GSH GSSG MRM TR3_1-B,5_1_1824.d"
SUBJECT_SAMPLE_FACTORS           	6_1_1826	2021-09-10 JL68 SO3 3x dilution GSH GSSG MRM TR1_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL68 SO3 3x dilution GSH GSSG MRM TR1_1-B,6_1_1826.d"
SUBJECT_SAMPLE_FACTORS           	6_1_1827	2021-09-10 JL69 SO3 3x dilution GSH GSSG MRM TR2_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL69 SO3 3x dilution GSH GSSG MRM TR2_1-B,6_1_1827.d"
SUBJECT_SAMPLE_FACTORS           	6_1_1828	2021-09-10 JL70 SO3 3x dilution GSH GSSG MRM TR3_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=3; RAW_FILE_NAME="2021-09-10 JL70 SO3 3x dilution GSH GSSG MRM TR3_1-B,6_1_1828.d"
SUBJECT_SAMPLE_FACTORS           	7_1_1830	2021-09-10 JL72 SOWE4 3x dilution GSH GSSG MRM TR1_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL72 SOWE4 3x dilution GSH GSSG MRM TR1_1-B,7_1_1830.d"
SUBJECT_SAMPLE_FACTORS           	7_1_1831	2021-09-10 JL73 SOWE4 3x dilution GSH GSSG MRM TR2_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL73 SOWE4 3x dilution GSH GSSG MRM TR2_1-B,7_1_1831.d"
SUBJECT_SAMPLE_FACTORS           	7_1_1832	2021-09-10 JL74 SOWE4 3x dilution GSH GSSG MRM TR3_1-B	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL74 SOWE4 3x dilution GSH GSSG MRM TR3_1-B,7_1_1832.d"
SUBJECT_SAMPLE_FACTORS           	8_1_1834	2021-09-10 JL76 SO4 3x dilution GSH GSSG MRM TR1_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL76 SO4 3x dilution GSH GSSG MRM TR1_1-B,8_1_1834.d"
SUBJECT_SAMPLE_FACTORS           	8_1_1835	2021-09-10 JL77 SO4 3x dilution GSH GSSG MRM TR2_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL77 SO4 3x dilution GSH GSSG MRM TR2_1-B,8_1_1835.d"
SUBJECT_SAMPLE_FACTORS           	8_1_1836	2021-09-10 JL78 SO4 3x dilution GSH GSSG MRM TR3_1-B	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=4; RAW_FILE_NAME="2021-09-10 JL78 SO4 3x dilution GSH GSSG MRM TR3_1-B,8_1_1836.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1838	2021-09-10 JL80 SOWE5 3x dilution GSH GSSG MRM TR1_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL80 SOWE5 3x dilution GSH GSSG MRM TR1_1-C,1_1_1838.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1839	2021-09-10 JL81 SOWE5 3x dilution GSH GSSG MRM TR2_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL81 SOWE5 3x dilution GSH GSSG MRM TR2_1-C,1_1_1839.d"
SUBJECT_SAMPLE_FACTORS           	1_1_1840	2021-09-10 JL82 SOWE5 3x dilution GSH GSSG MRM TR3_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL82 SOWE5 3x dilution GSH GSSG MRM TR3_1-C,1_1_1840.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1842	2021-09-10 JL84 SO5 3x dilution GSH GSSG MRM TR1_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL84 SO5 3x dilution GSH GSSG MRM TR1_1-C,2_1_1842.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1843	2021-09-10 JL85 SO5 3x dilution GSH GSSG MRM TR2_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL85 SO5 3x dilution GSH GSSG MRM TR2_1-C,2_1_1843.d"
SUBJECT_SAMPLE_FACTORS           	2_1_1844	2021-09-10 JL86 SO5 3x dilution GSH GSSG MRM TR3_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=5; RAW_FILE_NAME="2021-09-10 JL86 SO5 3x dilution GSH GSSG MRM TR3_1-C,2_1_1844.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1846	2021-09-10 JL88 SOWE6 3x dilution GSH GSSG MRM TR1_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL88 SOWE6 3x dilution GSH GSSG MRM TR1_1-C,3_1_1846.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1847	2021-09-10 JL89 SOWE6 3x dilution GSH GSSG MRM TR2_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL89 SOWE6 3x dilution GSH GSSG MRM TR2_1-C,3_1_1847.d"
SUBJECT_SAMPLE_FACTORS           	3_1_1848	2021-09-10 JL90 SOWE6 3x dilution GSH GSSG MRM TR3_1-C	Sample type:SMO	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL90 SOWE6 3x dilution GSH GSSG MRM TR3_1-C,3_1_1848.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1850	2021-09-10 JL92 SO6 3x dilution GSH GSSG MRM TR1_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL92 SO6 3x dilution GSH GSSG MRM TR1_1-C,4_1_1850.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1851	2021-09-10 JL93 SO6 3x dilution GSH GSSG MRM TR2_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL93 SO6 3x dilution GSH GSSG MRM TR2_1-C,4_1_1851.d"
SUBJECT_SAMPLE_FACTORS           	4_1_1852	2021-09-10 JL94 SO6 3x dilution GSH GSSG MRM TR3_1-C	Sample type:RE	Targeted metabolites=GSH and GSSG; Biological replicate identifier=6; RAW_FILE_NAME="2021-09-10 JL94 SO6 3x dilution GSH GSSG MRM TR3_1-C,4_1_1852.d"
#COLLECTION
CO:COLLECTION_SUMMARY            	The Spemann-Mangold Organizer (SMO) was lineage-traced under epifluorescence and
CO:COLLECTION_SUMMARY            	isolated in a 2% (w/v) agarose-coated Petri dish containing 50% SS. The
CO:COLLECTION_SUMMARY            	dissected SMO tissues and the remainder embryo (RE) were collected in LoBind
CO:COLLECTION_SUMMARY            	Eppendorf tubes separately, and processed using our established protocols for
CO:COLLECTION_SUMMARY            	metabolomic analysis. For MS-based metabolomics of the TCA cycle and glycolysis,
CO:COLLECTION_SUMMARY            	10 dissections of SMO and RE were pooled as 1 BR. For targeted quantification of
CO:COLLECTION_SUMMARY            	reduced and oxidized glutathione, 20 tissues of SMO and RE were dissected and
CO:COLLECTION_SUMMARY            	pooled as one BR. The dissected tissues were stored in LC-MS-grade methanol at
CO:COLLECTION_SUMMARY            	−80 °C until sample processing.
CO:SAMPLE_TYPE                   	Dissected organizer from Xenopus laevis
#TREATMENT
TR:TREATMENT_SUMMARY             	NA
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The supernatant was transferred to a new 1.5 mL Eppendorf vial, vacuum-dried at
SP:SAMPLEPREP_SUMMARY            	20 °C, and reconstituted in 45 uL of LC-MS grade water. For GSH/GSSG analysis,
SP:SAMPLEPREP_SUMMARY            	the supernatant was reconstituted in 45 uL of 50% ACN. The supernatant was
SP:SAMPLEPREP_SUMMARY            	centrifuged at 13,000 g for 10 min at 4 °C, then stored at -80 °C until LC-MS
SP:SAMPLEPREP_SUMMARY            	analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	A 2.5 µL of the metabolite extract was loaded onto a reversed-phase LC column
CH:CHROMATOGRAPHY_SUMMARY        	featuring anion-exchange chemistry (Atlantis PREMIER BEH C18 AX Column, Waters,
CH:CHROMATOGRAPHY_SUMMARY        	1.7 µm, 2.1 × 100 mm) and separated at 500 uL/min in a micro-flow LC system
CH:CHROMATOGRAPHY_SUMMARY        	(ACQUITY I-Class, Waters) using a gradient of buffer A (100% ACN) and buffer B
CH:CHROMATOGRAPHY_SUMMARY        	(95% water, 5% ACN with 1 mM ammonium acetate; pH 7.8) as follows: 5% was held
CH:CHROMATOGRAPHY_SUMMARY        	0–¬0.5 min, then linearly increased to 90% over 9.5 min, and held at 90% for
CH:CHROMATOGRAPHY_SUMMARY        	3 min. To recover and recondition the analytical column before the next sample
CH:CHROMATOGRAPHY_SUMMARY        	injection, solvent B was then decreased to 5% over 2 min and the column was
CH:CHROMATOGRAPHY_SUMMARY        	rinsed for 7 min. The column temperature was set to 30 °C.
CH:CHROMATOGRAPHY_TYPE           	Ion exchange
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	Waters Atlantis Premier BEH C18 AX (100 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	100% ACN
CH:SOLVENT_B                     	95% water/5% acetonitrile; 1 mM ammonium acetate; pH 7.8
CH:FLOW_GRADIENT                 	5% B was held 0–0.5 min, then linearly increased to 90% over 9.5 min, and held
CH:FLOW_GRADIENT                 	at 90% for 3 min
CH:FLOW_RATE                     	500 uL/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF PRO
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The metabolites were ionized in a micro-flow electrospray source equipped with
MS:MS_COMMENTS                   	an ionBooster-ESI device with the following settings: end plate, 400 V;
MS:MS_COMMENTS                   	capillary voltage, 1,000 V; charge voltage, 300 V; vaporizer temperature, 240
MS:MS_COMMENTS                   	°C; sheath gas, 1.5 L/min; nebulizer, 4.1 bar; dry gas, 2.6 L/min; dry
MS:MS_COMMENTS                   	temperature, 200 °C. The ions were detected in the negative ionization mode
MS:MS_COMMENTS                   	using the following settings: survey (MS1) low- and middle-mass range, m/z
MS:MS_COMMENTS                   	20–300 and m/z 50–1,300, respectively; spectral acquisition rate, 2 Hz. A
MS:MS_COMMENTS                   	list of metabolite ions was targeted using multiple reaction monitoring. Ions
MS:MS_COMMENTS                   	were isolated with 4-Da window (± 2 Da) for collision-induced dissociation
MS:MS_COMMENTS                   	(CID). The middle-mass range (m/z 50–1,300) employed the following
MS:MS_COMMENTS                   	optimization for collision energy and m/z tuning: 15 eV at 338.9877; 18 eV at
MS:MS_COMMENTS                   	346.0553; 25 eV at 426.0216; 20 eV at 505.9879.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Counts
MS_METABOLITE_DATA_START
Samples	2021-01-31 JL02 SO1 MRM TR1_1-C	2021-01-31 JL03 SO1 MRM TR2_1-C	2021-01-31 JL04 SO1 MRM TR3_1-C	2021-01-31 JL05 SO WE 1 MRM TR1_1-E	2021-01-31 JL06 SO WE 1 MRM TR2_1-E	2021-01-31 JL07 SO WE 1 MRM TR3_1-E	2021-01-31 JL09 SO2 MRM TR1_1-C	2021-01-31 JL10 SO2 MRM TR2_1-C	2021-01-31 JL11 SO2 MRM TR3_1-C	2021-01-31 JL12 SO WE 2 MRM TR1_1-E	2021-01-31 JL13 SO WE 2 MRM TR2_1-E	2021-01-31 JL14 SO WE 2 MRM TR3_1-E	2021-01-31 JL16 SO3 MRM TR1_1-C	2021-01-31 JL17 SO3 MRM TR2_1-C	2021-01-31 JL18 SO3 MRM TR3_1-C	2021-01-31 JL19 SO WE 3 MRM TR1_1-E	2021-01-31 JL20 SO WE 3 MRM TR2_1-E	2021-01-31 JL21 SO WE 3 MRM TR3_1-E	2021-01-31 JL23 SO4 MRM TR1_1-C	2021-01-31 JL24 SO4 MRM TR2_1-C	2021-01-31 JL25 SO4 MRM TR3_1-C	2021-01-31 JL26 SO WE 4 MRM TR1_1-E	2021-01-31 JL27 SO WE 4 MRM TR2_1-E	2021-01-31 JL28 SO WE 4 MRM TR3_1-E	2021-01-31 JL30 SO5 MRM TR1_1-C	2021-01-31 JL31 SO5 MRM TR2_1-C	2021-01-31 JL32 SO5 MRM TR3_1-C	2021-01-31 JL33 SO WE 5 MRM TR1_1-E	2021-01-31 JL34 SO WE 5 MRM TR2_1-E	2021-01-31 JL35 SO WE 5 MRM TR3_1-E	2021-01-31 JL37 SO6 MRM TR1_1-C	2021-01-31 JL38 SO6 MRM TR2_1-C	2021-01-31 JL39 SO6 MRM TR3_1-C	2021-01-31 JL40 SO WE 6 MRM TR1_1-E	2021-01-31 JL41 SO WE 6 MRM TR2_1-E	2021-01-31 JL42 SO WE 6 MRM TR3_1-E	2021-01-31 JL44 SO7 MRM TR1_1-C	2021-01-31 JL45 SO7 MRM TR2_1-C	2021-01-31 JL46 SO7 MRM TR3_1-C	2021-01-31 JL47 SO WE 7 MRM TR1_1-E	2021-01-31 JL48 SO WE 7 MRM TR2_1-E	2021-01-31 JL49 SO WE 7 MRM TR3_1-E	2021-01-31 JL51 SO8 MRM TR1_1-C	2021-01-31 JL52 SO8 MRM TR2_1-C	2021-01-31 JL53 SO8 MRM TR3_1-C	2021-01-31 JL54 SO WE 8 MRM TR1_1-E	2021-01-31 JL55 SO WE 8 MRM TR2_1-E	2021-01-31 JL56 SO WE 8 MRM TR3_1-E	2021-01-31 JL58 SO9 MRM TR1_1-D	2021-01-31 JL59 SO9 MRM TR2_1-D	2021-01-31 JL60 SO9 MRM TR3_1-D	2021-01-31 JL61 SO WE 9 MRM TR1_1-F	2021-01-31 JL62 SO WE 9 MRM TR2_1-F	2021-01-31 JL63 SO WE 9 MRM TR3_1-F
Factors	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE	Sample type:SMO	Sample type:SMO	Sample type:SMO	Sample type:RE	Sample type:RE	Sample type:RE
ADP	825459	954487	728937	1429844	1472113	1969698	501500	412745	479839	881890	931581	1080452	1315533	1280109	1596830	2177001	2114633	2109069	1272947	1321633	1477731	3513782	4545253	1595602	1356780	1499132	1668630	1944728	3277986	2251538	2239053	2147278	2312991	2973073	3230536	2896938	1183423	1068109	1140820	7353672	8730148	7674112	1328606	1019585	1307471	10340374	11337078	10879524	1131443	1038459	975523	3397691	3150221	3587878
AMP	10616	11575	6838	32628	18805	22227	8115	7231	6282	22244	17976	17888	38351	9415	43537	44346	29436	37157	26244	23403	32352	62085	63942	59499	20931	52091	30404	34049	71201	64017	48051	38818	48839	65117	110906	109988	25781	34363	32496	147607	145267	158168	53279	83801	84363	287700	251987	264223	20217	25764	1619	47128	62509	31384
ATP	8065359	7713852	7331333	37501840	38258364	29950544	8120745	8741310	9228992	35341301	41176273	39629682	21308148	21075575	18543580	46796081	50372229	50667441	16881054	17403167	17542916	63775284	62507854	66589651	47112297	53451686	51285802	60951545	66385808	64186781	30764392	31134374	32683381	72306945	73575187	72721882	23253845	22520068	23699241	61324747	60124452	62629646	38600524	37477279	37854596	108537853	101776174	97758127	40869521	39694729	38881963	95120144	101112673	110317070
Fructose 1,6 bis phosphate	104471	185478	179577	976395	904317	825097	152295	107625	107523	501486	464760	486193	186295	232790	219745	585782	721123	659049	282779	143517	317071	1112965	1314664	784166	417912	442180	512155	747144	892849	406967	485626	429941	473737	1105436	1360567	945599	274706	232468	259626	850084	726280	864931	690336	648328	668662	1329519	1230908	464588	379866	399334	448615	661709	684227	810842
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	kegg id	formula
ADP	C00008	C10H15N5O10P2
AMP	C00020	C10H14N5O7P
ATP	C00002	C10H16N5O13P3
Fructose 1,6 bis phosphate	C05378	C6H14O12P2
METABOLITES_END
#END