#METABOLOMICS WORKBENCH BDrotleff_20250207_014941 DATATRACK_ID:5600 STUDY_ID:ST003735 ANALYSIS_ID:AN006128 PROJECT_ID:PR002321
VERSION             	1
CREATED_ON             	February 18, 2025, 10:40 am
#PROJECT
PR:PROJECT_TITLE                 	Evaluation of in vitro pharmacodynamic drug interactions of
PR:PROJECT_TITLE                 	ceftazidime-avibactam with tigecycline in ESBL- (extended spectrum
PR:PROJECT_TITLE                 	beta-lactamase) and carbapenemase producing Escherichia coli
PR:PROJECT_SUMMARY               	Background: Combination therapy offers a promising option to enhance efficacy
PR:PROJECT_SUMMARY               	and prevent resistance. A comprehensive and quantitative assessment of the
PR:PROJECT_SUMMARY               	last-resort combination of ceftazidime/avibactam and tigecycline is not
PR:PROJECT_SUMMARY               	available. Objective: This study systematically investigated the pharmacodynamic
PR:PROJECT_SUMMARY               	interaction between ceftazidime/avibactam and tigecycline in clinical and
PR:PROJECT_SUMMARY               	isogenic Escherichia coli strains harbouring genes that encode various
PR:PROJECT_SUMMARY               	carbapenemases or ESBLs (extended spectrum beta-lactamases). Methods: An
PR:PROJECT_SUMMARY               	adaptive in vitro 'dynamic' checkerboard design and pharmacometric modelling
PR:PROJECT_SUMMARY               	were employed for the evaluation of pharmacodynamic interactions in fifteen
PR:PROJECT_SUMMARY               	bacterial isolates. Additionally, time-kill assays and metabolomic analyses were
PR:PROJECT_SUMMARY               	used to provide mechanistic insights. Metabolomic analysis: Mechanistical
PR:PROJECT_SUMMARY               	investigation of the PD interaction between ceftazidime/avibactam-tigecycline
PR:PROJECT_SUMMARY               	was studied in a selected clinical isolate of E. coli (strain JUM_JEA) using
PR:PROJECT_SUMMARY               	metabolomic analyses in mono- and combination treatment scenarios. Time-kill
PR:PROJECT_SUMMARY               	assays were conducted for ceftazidime/avibactam and tigecycline concentrations
PR:PROJECT_SUMMARY               	of 4 x MIC (minimum inhibitory concentration) as well as combinations of both
PR:PROJECT_SUMMARY               	antibiotics at 4 x MIC CZA – 4 x MIC TGC and growth controls as four
PR:PROJECT_SUMMARY               	replicates over 4 h with samples at 0, 2 and 4 h. Results: Antagonistic drug
PR:PROJECT_SUMMARY               	interactions between ceftazidime/avibactam and tigecycline were identified in
PR:PROJECT_SUMMARY               	the majority of tested strains. Time-kill assays confirmed antagonistic
PR:PROJECT_SUMMARY               	interactions, with tigecycline limiting ceftazidime/avibactam total killing.
PR:PROJECT_SUMMARY               	Metabolomic analyses of mono and combined drug exposure to bacteria revealed
PR:PROJECT_SUMMARY               	matching metabolomes in tigecycline alone and the combination with
PR:PROJECT_SUMMARY               	ceftazidime/avibactam, corroborating the identified antagonism between these
PR:PROJECT_SUMMARY               	drugs.
PR:INSTITUTE                     	European Molecular Biology Laboratory
PR:DEPARTMENT                    	EMBL Heidelberg
PR:LAST_NAME                     	Drotleff
PR:FIRST_NAME                    	Bernhard
PR:ADDRESS                       	Meyerhofstr. 1, Heidelberg, BW, 69117, Germany
PR:EMAIL                         	bernhard.drotleff@embl.de
PR:PHONE                         	none
PR:PUBLICATIONS                  	https://doi.org/10.1016/j.ijantimicag.2025.107457
PR:CONTRIBUTORS                  	Aneeq Farooq, Bernhard Drotleff, Niklas Kroemer, Mei-Ling Han, Jian Li, Jean
PR:CONTRIBUTORS                  	Winoc Decousser, David Schrey, Julien Buyck, Nicolas Grégoire, Patrice
PR:CONTRIBUTORS                  	Nordmann, Sebastian G. Wicha
#STUDY
ST:STUDY_TITLE                   	Evaluation of in vitro pharmacodynamic drug interactions of
ST:STUDY_TITLE                   	ceftazidime-avibactam with tigecycline in ESBL- (extended spectrum
ST:STUDY_TITLE                   	beta-lactamase) and carbapenemase producing Escherichia coli
ST:STUDY_SUMMARY                 	Background: Combination therapy offers a promising option to enhance efficacy
ST:STUDY_SUMMARY                 	and prevent resistance. A comprehensive and quantitative assessment of the
ST:STUDY_SUMMARY                 	last-resort combination of ceftazidime/avibactam and tigecycline is not
ST:STUDY_SUMMARY                 	available. Objective: This study systematically investigated the pharmacodynamic
ST:STUDY_SUMMARY                 	interaction between ceftazidime/avibactam and tigecycline in clinical and
ST:STUDY_SUMMARY                 	isogenic Escherichia coli strains harbouring genes that encode various
ST:STUDY_SUMMARY                 	carbapenemases or ESBLs (extended spectrum beta-lactamases). Methods: An
ST:STUDY_SUMMARY                 	adaptive in vitro 'dynamic' checkerboard design and pharmacometric modelling
ST:STUDY_SUMMARY                 	were employed for the evaluation of pharmacodynamic interactions in fifteen
ST:STUDY_SUMMARY                 	bacterial isolates. Additionally, time-kill assays and metabolomic analyses were
ST:STUDY_SUMMARY                 	used to provide mechanistic insights. Metabolomic analysis: Mechanistical
ST:STUDY_SUMMARY                 	investigation of the PD interaction between ceftazidime/avibactam-tigecycline
ST:STUDY_SUMMARY                 	was studied in a selected clinical isolate of E. coli (strain JUM_JEA) using
ST:STUDY_SUMMARY                 	metabolomic analyses in mono- and combination treatment scenarios. Time-kill
ST:STUDY_SUMMARY                 	assays were conducted for ceftazidime/avibactam and tigecycline concentrations
ST:STUDY_SUMMARY                 	of 4 x MIC (minimum inhibitory concentration) as well as combinations of both
ST:STUDY_SUMMARY                 	antibiotics at 4 x MIC CZA – 4 x MIC TGC and growth controls as four
ST:STUDY_SUMMARY                 	replicates over 4 h with samples at 0, 2 and 4 h. Results: Antagonistic drug
ST:STUDY_SUMMARY                 	interactions between ceftazidime/avibactam and tigecycline were identified in
ST:STUDY_SUMMARY                 	the majority of tested strains. Time-kill assays confirmed antagonistic
ST:STUDY_SUMMARY                 	interactions, with tigecycline limiting ceftazidime/avibactam total killing.
ST:STUDY_SUMMARY                 	Metabolomic analyses of mono and combined drug exposure to bacteria revealed
ST:STUDY_SUMMARY                 	matching metabolomes in tigecycline alone and the combination with
ST:STUDY_SUMMARY                 	ceftazidime/avibactam, corroborating the identified antagonism between these
ST:STUDY_SUMMARY                 	drugs.
ST:INSTITUTE                     	European Molecular Biology Laboratory
ST:DEPARTMENT                    	EMBL Heidelberg
ST:LAST_NAME                     	Drotleff
ST:FIRST_NAME                    	Bernhard
ST:ADDRESS                       	Meyerhofstr. 1, Heidelberg, BW, 69117, Germany
ST:EMAIL                         	bernhard.drotleff@embl.de
ST:PHONE                         	none
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Escherichia coli
SU:TAXONOMY_ID                   	562
SU:GENOTYPE_STRAIN               	JUM_JEA
#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           	E coli bacteria	Pellet_negG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_negProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_negProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_posProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_posProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_negProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_negProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_posProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_posProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos96_X4_t4_4.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Time-kill assays were performed by inoculating and pre-incubating the bacterial
CO:COLLECTION_SUMMARY            	isolate (approx. 1 x 10^6 CFU/mL) in ca-MHB for 2 h at 37 °C ambient air before
CO:COLLECTION_SUMMARY            	adding ceftazidime/avibactam (CZA) and/or tigecycline (TGC). For bacterial cell
CO:COLLECTION_SUMMARY            	pellet analysis, samples were quenched in an ethanol/dry ice bath for 30 s,
CO:COLLECTION_SUMMARY            	centrifuged at 3,220 x g for 10 min to obtain cell pellets. After separating the
CO:COLLECTION_SUMMARY            	supernatant (250 μL per sample), cell pellets were resuspended twice in 0.5 mL
CO:COLLECTION_SUMMARY            	of 4 °C saline, centrifuged at 2,576 x g for 3 min, and stored at -80 °C until
CO:COLLECTION_SUMMARY            	analysis.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Mechanistical investigation of the PD interaction between
TR:TREATMENT_SUMMARY             	ceftazidime/avibactam-tigecycline was studied in a selected clinical isolate of
TR:TREATMENT_SUMMARY             	E. coli (strain JUM_JEA) using metabolomic analyses in mono- and combination
TR:TREATMENT_SUMMARY             	treatment scenarios. Time-kill assays were conducted for CZA and TGC
TR:TREATMENT_SUMMARY             	concentrations of 4 x MIC as well as combinations of both antibiotics at 4 x MIC
TR:TREATMENT_SUMMARY             	CZA – 4 x MIC TGC and growth controls as four replicates over 4 h with samples
TR:TREATMENT_SUMMARY             	at 0, 2 and 4 h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The methodology for sampling and preparation was adapted from the protocol
SP:SAMPLEPREP_SUMMARY            	described by Han et al. [DOI: 10.1128/AAC.02656-17]. For liquid
SP:SAMPLEPREP_SUMMARY            	chromatography-mass spectrometry (LC-MS/MS) analysis cell pellets were
SP:SAMPLEPREP_SUMMARY            	resuspended in 300 µL of a cold chloroform/methanol/water extraction solvent
SP:SAMPLEPREP_SUMMARY            	(1:3:0.9 v/v/v) augmented with isotope labelled amino acids (MSK-A2-1.2;
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories, MA, USA) as internal standards at a
SP:SAMPLEPREP_SUMMARY            	concentration of 0.5% in the final sample for untargeted metabolomics.To
SP:SAMPLEPREP_SUMMARY            	permeabilize the cells and facilitate the release of intracellular metabolites,
SP:SAMPLEPREP_SUMMARY            	the resuspended mixtures were subjected to a freeze-thaw cycle. This process
SP:SAMPLEPREP_SUMMARY            	involved freezing the mixture in liquid nitrogen followed by thawing on ice,
SP:SAMPLEPREP_SUMMARY            	which was repeated three times. Subsequently, the mixture was maintained on ice
SP:SAMPLEPREP_SUMMARY            	water for 15 min and vigorously resuspended using a vortex mixer. The obtained
SP:SAMPLEPREP_SUMMARY            	samples as well as the extracellular supernatant samples were then centrifuged
SP:SAMPLEPREP_SUMMARY            	with 300 µL of each sample at 14,000 x g and 4 °C for 10 min. A total of 50
SP:SAMPLEPREP_SUMMARY            	μL of the particle-free supernatant were then extracted via addition of 200 µL
SP:SAMPLEPREP_SUMMARY            	methanol (including internal standard). Samples were thoroughly vortexed and
SP:SAMPLEPREP_SUMMARY            	incubated for 20 min at -20 °C. After centrifugation for 10 min at 15,000 × g
SP:SAMPLEPREP_SUMMARY            	and 4 °C with a 5415R microcentrifuge (Eppendorf, Hamburg, Germany),
SP:SAMPLEPREP_SUMMARY            	supernatants were transferred and dried under a stream of nitrogen (Organomation
SP:SAMPLEPREP_SUMMARY            	Microvap, MA, USA). Dried samples were reconstituted in 50 µL of 80% methanol
SP:SAMPLEPREP_SUMMARY            	(v:v), vortexed, and centrifuged (see conditions described above). Ultimately,
SP:SAMPLEPREP_SUMMARY            	samples were transferred to silanized glass vials and directly injected into the
SP:SAMPLEPREP_SUMMARY            	analytical system.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS/MS analysis was performed on a Vanquish UHPLC system coupled to an
CH:CHROMATOGRAPHY_SUMMARY        	Orbitrap Exploris 240 high-resolution mass spectrometer (Thermo Fisher
CH:CHROMATOGRAPHY_SUMMARY        	Scientific, MA, USA) in negative and positive ESI (electrospray ionization)
CH:CHROMATOGRAPHY_SUMMARY        	mode. Chromatographic separation was carried out on an Atlantis Premier BEH
CH:CHROMATOGRAPHY_SUMMARY        	Z-HILIC column (Waters, MA, USA; 2.1 mm x 100 mm, 1.7 µm) at a flow rate of
CH:CHROMATOGRAPHY_SUMMARY        	0.25 mL/min. The mobile phase consisted of water:acetonitrile (9:1, v/v; mobile
CH:CHROMATOGRAPHY_SUMMARY        	phase A) and acetonitrile:water (9:1, v/v; mobile phase B), which were modified
CH:CHROMATOGRAPHY_SUMMARY        	with a total buffer concentration of 10 mM ammonium acetate, when analysing in
CH:CHROMATOGRAPHY_SUMMARY        	negative mode, and 10 mM ammonium formate, when analysing in positive mode. The
CH:CHROMATOGRAPHY_SUMMARY        	aqueous portion of each mobile phase was pH-adjusted (negative mode: pH 9.0 via
CH:CHROMATOGRAPHY_SUMMARY        	addition of ammonium hydroxide; positive mode: pH 3.0 via addition of formic
CH:CHROMATOGRAPHY_SUMMARY        	acid). The following gradient (20 min total run time including re-equilibration)
CH:CHROMATOGRAPHY_SUMMARY        	was applied (time [min]/%B): 0/95, 2/95, 14.5/60, 16/60, 16.5/95, 20/95. Column
CH:CHROMATOGRAPHY_SUMMARY        	temperature was maintained at 40 °C, the autosampler was set to 4 °C and
CH:CHROMATOGRAPHY_SUMMARY        	sample injection volume was 5 µL.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters Atlantis Premier BEH Z-HILIC (2.1 mm x 100 mm, 1.7 µm)
CH:SOLVENT_A                     	90% water/10% acetonitrile; 10 mM ammonium acetate
CH:SOLVENT_B                     	90% acetonitrile/10% water; 10 mM ammonium acetate
CH:FLOW_GRADIENT                 	time [min]/%B: 0/95, 2/95, 14.5/60, 16/60, 16.5/95, 20/95
CH:FLOW_RATE                     	0.25mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Analytes were recorded via a full scan with a mass resolving power of 120,000
MS:MS_COMMENTS                   	over a mass range from 60 – 900 m/z (scan time: 100 ms, RF lens: 70%). To
MS:MS_COMMENTS                   	obtain MS/MS fragment spectra, data dependent acquisition was carried out
MS:MS_COMMENTS                   	(resolving power: 15,000; scan time: 22 ms; stepped collision energies [%]:
MS:MS_COMMENTS                   	30/50/70; cycle time: 900 ms). Ion source parameters were set to the following
MS:MS_COMMENTS                   	values: spray voltage: -3500 V (negative mode), sheath gas: 30 psi, auxiliary
MS:MS_COMMENTS                   	gas: 5 psi, sweep gas: 0 psi, ion transfer tube temperature: 350 °C, vaporizer
MS:MS_COMMENTS                   	temperature: 300 °C.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	Pellet_negProcBlank_end	Pellet_negProcBlank_start	Pellet_negG_t0_1	Pellet_negG_t0_2	Pellet_negG_t0_3	Pellet_negG_t0_4	Pellet_negG_t2_1	Pellet_negG_t2_2	Pellet_negG_t2_3	Pellet_negG_t2_4	Pellet_negG_t4_1	Pellet_negG_t4_2	Pellet_negG_t4_3	Pellet_negG_t4_4	Pellet_negQC04	Pellet_negQC05	Pellet_negQC06	Pellet_negQC07	Pellet_negQC08	Pellet_negQC09	Pellet_negQC10	Pellet_negQC11	Pellet_negQC12	Pellet_negQC13	Pellet_negQC14	Pellet_negX2_t0_1	Pellet_negX2_t0_2	Pellet_negX2_t0_3	Pellet_negX2_t0_4	Pellet_negX2_t2_1	Pellet_negX2_t2_2	Pellet_negX2_t2_3	Pellet_negX2_t2_4	Pellet_negX2_t4_1	Pellet_negX2_t4_2	Pellet_negX2_t4_3	Pellet_negX2_t4_4	Pellet_negX3_t0_1	Pellet_negX3_t0_2	Pellet_negX3_t0_3	Pellet_negX3_t0_4	Pellet_negX3_t2_1	Pellet_negX3_t2_2	Pellet_negX3_t2_3	Pellet_negX3_t2_4	Pellet_negX3_t4_1	Pellet_negX3_t4_2	Pellet_negX3_t4_3	Pellet_negX3_t4_4	Pellet_negX4_t0_1	Pellet_negX4_t0_2	Pellet_negX4_t0_3	Pellet_negX4_t0_4	Pellet_negX4_t2_1	Pellet_negX4_t2_2	Pellet_negX4_t2_3	Pellet_negX4_t2_4	Pellet_negX4_t4_1	Pellet_negX4_t4_2	Pellet_negX4_t4_3	Pellet_negX4_t4_4
Factors	Treatment:Blank | Timepoint:Blank | Sample source:Blank	Treatment:Blank | Timepoint:Blank | Sample source:Blank	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet
Deoxyuridine*	0	0	13546	269970	204558	308231	163188	87110	462557	522244	195619	116409	98458	169108	190998	254113	305370	342172	309088	300751	242169	280961	257349	276123	273795	201104	288992	302305	310893	189067	89872	32933	77270	232857	589558	159109	335790	391726	314018	336270	131881	562187	473006	488763	548156	471030	785027	522224	730945	124334	67381	72030	311560	156655	157048	201399	314415	578647	494692	469714	462026
Sorbitol	37220	0	1710729	261352	218249	182344	67955	20898	51874	44576	26864	12868	17887	36609	256297	242905	268570	221581	295056	293055	250541	279421	346816	279056	327135	217610	322811	157927	144702	19331	23052	27409	13276	29591	18648	23748	16039	110259	69575	121763	228523	109451	107603	304171	140164	243650	498388	157099	121935	150635	56535	83229	134175	1070791	796197	636175	779028	476682	396132	1735481	246750
2,3-Dihydroxybenzoic acid	4024	0	2462267	3121497	2308658	4672888	345484	252096	195931	217726	67277	89915	68557	108444	477567	670030	806847	774880	844890	813805	869981	976127	868963	875917	757979	3618169	3226279	2635998	1532658	74754	78770	71680	87837	40518	66071	60424	65755	1658868	1599569	1887701	1357803	644290	689158	627414	797703	266507	349460	301670	382023	939129	1018976	1099513	654745	408561	470242	560355	451126	511065	363633	343692	413356
2-Aminobutanoic acid	82081	40484	427225	499539	491167	548644	476405	347356	429601	393596	508605	509336	471315	513906	463540	497050	520915	530511	508057	512394	461486	591508	480909	523794	508153	541028	566730	372990	378641	215101	232207	151418	122536	291960	391891	445845	500640	681523	567678	752470	731345	828262	891798	1209080	1516006	473951	574349	557669	1193420	414729	449992	585600	414265	721567	957140	945511	936454	586888	442078	910652	528037
2-Hydroxyisocaproic acid	68316	62978	1002926	1204307	1455000	1343895	2548163	2094404	1705114	1785974	1003366	1290294	1035757	1446178	1341720	1440634	1577725	1536163	1863550	1911814	1963092	2064200	2255277	2124865	2168137	887499	914692	724582	602964	3006153	5464098	7785050	7347734	3348351	2834544	2704124	3095374	1205923	959826	1109002	1398921	1418065	1569702	1364054	1464927	993038	1577608	1236317	2803286	720321	851811	996863	658153	855339	1471950	1258704	986656	912187	1086513	897453	1427068
2-Ketobutyric acid	82556	193864	235441	182893	206626	217269	646589	603458	498485	719961	201263	190406	201968	185941	511362	570448	589387	529206	590285	584954	528410	540771	528042	490796	529075	288111	226139	193306	294797	638488	663802	423650	560481	348589	497793	248827	320236	666775	453356	482069	374959	1191863	1405491	1963646	2027598	1167876	1482513	1540774	2503764	189757	258184	230712	276838	501496	612371	651691	561341	383753	399355	719512	462557
2-Phosphoglyceric acid	59216	10485	2415489	2132647	2750761	2627958	3052597	2452199	2783965	3411997	1943159	2090143	1665613	1979500	1985225	2211517	2180909	2173996	2101614	2134758	2051519	2076307	1970428	2039296	2010341	1631953	2088843	1822136	2299715	1719515	826708	86081	139960	348648	1200882	1564504	1544198	2770559	2170408	2954005	4652666	1762514	1813244	1657517	2153992	943704	910295	926627	1878089	2697971	2842760	3322988	2072935	1781628	1993518	2039441	2585146	1852098	1426636	1627423	1702978
3-Phenyllactic acid	58682	29273	687544	776307	898426	787977	1244482	1104916	969885	1235933	668695	852912	741912	894805	682418	755771	858406	918524	986357	1023691	986242	1114911	1233372	1157084	1163928	670188	722329	539897	558338	1646886	3800149	6359712	7319960	2143355	1637293	1453314	2014692	800005	600106	627050	710124	585955	683015	638019	752484	491739	557531	721325	1055877	558831	651017	823034	584265	680734	998246	801780	661789	654999	659861	627837	923635
3-Phosphoglyceric Acid	64546	6633	1871642	2058391	3035658	2795386	3943685	2517654	2442435	4490938	406237	1416809	226602	225905	140710	1416870	1486129	1683737	1523090	1838458	1970874	1894018	2052828	2215740	2218987	347728	2323640	1472839	759448	1390752	91090	67532	73083	85614	937206	1405435	988014	2414816	3297250	6117639	11511306	1335732	1839581	102205	2067398	180268	125107	916460	2122681	3663008	4336730	6856884	3206276	283784	2192202	2009704	2832853	1519506	1043130	1645127	1326519
3-Uridine Monophosphate	10969	6544	6819924	7234539	9929774	7628224	6598368	6208652	4534206	4761502	8101735	13340841	14381536	13830099	8619618	8835224	8973931	9231266	9213824	9232392	9052195	9045191	9293106	8946683	9220777	10288280	12845539	10567794	10420695	5285446	2732634	223884	442184	2252916	5320813	8678073	6570208	17435990	15254835	18180000	25255728	7903968	9851767	9049720	8932397	6118064	5822724	6894216	9524030	13612552	18166320	20349602	9868720	7939733	8754451	9140338	9346608	7581012	4498099	4156954	6506267
Adenosine Cyclophosphate	0	0	135106	87778	110178	98762	74913	90406	145272	108577	190750	238176	207340	195817	303634	294854	320504	302262	290074	301685	267948	304154	311322	279772	273967	90199	91860	60570	81659	934770	1087533	316024	433885	410711	412245	569417	496924	107174	97881	102795	72593	348068	254804	411047	243147	344314	644084	321037	444265	127553	110586	142980	221359	218853	216369	241611	226900	526182	703160	717913	596687
Adenosine diphosphate	36617	31876	21940762	23767134	29498610	25156924	21719198	16305925	15326583	14435374	10601868	12272058	9860691	12275878	19586940	21553628	20749614	21473192	22017376	22000762	19618016	19619994	20733312	19529282	20280714	17463132	24398840	18470552	21767542	9772655	4140094	195433	356138	1748702	7363910	10620462	8854323	35126604	26796660	36471408	41848488	22313342	24019598	23987712	24029500	12752064	14481767	12691741	21520914	32302292	41880272	44929392	35756864	24116756	28068876	27411062	30580184	20893448	12462690	11030797	16286660
Adenosine diphosphate ribose*	10457	5825	60353	63656	89958	96873	85881	68584	64837	82345	62695	84743	72511	77136	71980	72572	78676	80639	81140	76248	82882	96427	69819	83973	90945	51043	73247	62133	53833	81320	45173	4628	12394	22941	61623	61760	52810	54573	76628	78465	81252	74546	74540	54754	89605	58868	73187	65503	91942	76989	77153	73756	80050	77206	115145	109379	80801	94640	79357	68710	98014
Adenosine monophosphate	36106	10269	32588374	38805360	53154948	44469160	27817610	21194126	14910484	13904953	14925754	23177070	19808712	20224420	30769030	31360590	31758470	33397410	33266596	33435864	33336078	33358574	33792212	32801866	33356042	34526596	42188220	36548308	34002496	18736932	10779267	1314822	2259437	7335466	15149286	26622864	18237176	46986232	42205100	50064348	66999652	37998512	46667704	39882004	43832408	23453334	26962388	21849632	38221996	52134816	69167480	70206312	37949116	39176432	41257004	44872016	43309152	35162504	22780912	22551970	32010146
Adenosine triphosphate	15951	5486	5958968	6798663	7990735	7613276	6345736	5034448	4546200	5574354	2614610	2784312	2234745	2200126	4133331	3918286	4357664	4274420	4361145	4316090	4564167	4683110	4425469	4391318	4606658	4137186	5600184	4981068	4763172	1823909	725425	47642	71760	354349	1324475	1226011	1475974	6197103	5142572	7351917	6576412	4052854	3832580	3419116	3735522	2423132	2621243	3052498	3716830	6453790	6543940	6796515	10504989	3547658	6296788	4750748	5253387	3748680	2516190	2273551	2935674
alpha-Ketoisovaleric acid	118961	295722	2198697	2657868	2430829	2543060	1424592	1373558	1587729	1531561	1037646	1086009	932171	1046755	2344017	2658436	2744016	2758824	2775846	2784753	2869158	2906734	2996902	2878832	2863667	2479380	2028084	1591759	1977195	1696698	1932627	666688	951865	1164184	1110598	1282107	1547413	4536370	3336268	4003574	3708729	5586570	5457138	6142420	6543170	5240842	6196806	4860397	9010925	2019987	2701214	3408619	1538075	2964486	3740120	3230522	3163126	2545994	3256367	3022594	3328390
Aminoadipic acid	9525	6947	717549	738164	783817	918565	72002	28623	47826	49918	114087	204319	132651	103589	295184	255236	266796	240563	253488	257802	286258	271532	262412	267377	248313	378038	438356	484744	380826	14201	24701	5270	11013	20645	21416	34970	25110	831785	907544	1082028	666790	378117	394855	385195	444640	231709	256280	225889	291436	152955	163266	145424	77660	168942	192639	210998	204088	110353	81941	87702	64323
Aspartic acid	24754	62862	2085431	2844662	3323908	3401797	2981729	2925980	2551155	2611423	2809271	4309596	6735721	7419272	1966129	2306734	2500520	2736790	2738138	2843885	2768156	2773222	2840933	2943346	2888321	3078649	3268336	2451186	1748090	2843047	1114206	92543	164622	780595	4991352	5672730	5362738	2233972	2353057	2897381	3896265	1487735	1972304	1510688	2255274	1247506	1156207	2483720	2406947	2021663	2132402	2146092	2005727	1362527	1636865	1736255	2025149	1267649	1215031	1583444	1228933
Azelaic acid	204089	158397	1296810	201403	184922	203985	175379	180075	175903	196847	195179	170155	181907	162868	227675	231131	231422	232297	259359	235760	225199	241284	227532	249849	257223	239114	174499	156930	178635	160665	459020	2494447	1648589	555261	157321	158532	189344	178488	200679	174305	294179	165496	175981	159118	167235	186704	179988	361729	256178	169097	172007	191383	159943	149781	200170	180602	159471	163636	191551	87242	180248
cis-Aconitic acid	67130	194762	5179212	4322046	4124276	4224510	2555530	1785487	2858396	2193228	1419021	1509428	980932	1805618	2531678	3432750	2537340	3464949	3389592	3245482	2379870	2458098	2396643	2442446	2445032	2984141	3435836	2976054	4754882	158534	143925	84250	110386	146806	141949	216418	258504	3067478	2478402	2935056	4660400	3452426	3590952	3830085	5125163	3788523	1995206	2411030	5518707	2194325	1991396	3583784	1570898	3338496	3032497	4235271	6300836	2612326	2782461	1891412	2388699
Citraconic acid	117410	47303	2906182	308901	365488	405669	348716	348526	366426	362241	302008	373660	263488	288021	547663	639403	720702	694528	736904	749965	801946	747972	762566	736011	701250	299017	383364	196065	262171	240095	236765	105956	127937	176743	226711	302766	236846	366906	333030	327042	1599316	216956	309538	191331	242867	487973	297708	640716	1207114	312655	252054	258826	202204	257428	357987	258653	230497	234143	181263	223521	380851
Citramalic acid*	45538	35915	19941546	22416350	24400808	15092481	1953617	1278089	1813267	2095677	5148536	5608703	6098940	6656850	13120289	14788763	14068440	14265974	14343421	13866120	12171847	11735793	12250779	11622672	11506351	20437444	14579124	19523328	18608104	411532	393294	63449	103439	460793	1590833	1368130	1386487	35077856	21112190	23160564	21209628	28030320	26884090	35100016	31798878	9921425	13007678	11331969	21644710	12851142	14983114	11720366	11864559	16855684	17213650	15815931	16683275	11049528	7336766	4974321	8533742
Cytidine	0	0	48109	79819	67902	102185	111261	100420	269297	207681	214624	309290	430511	359782	240751	244666	260995	244411	265145	283870	253197	241803	244449	237595	278379	87107	112695	43055	84261	206170	234896	124715	269558	210195	272579	199249	251318	1293332	900050	1080079	440558	69033	47930	206100	130152	33454	75165	150920	101710	263508	321403	403190	1387057	169129	241901	138649	159465	155729	111699	104057	99427
Cytidine 5-monophosphate	6027	6744	3782642	3496982	3523812	3065182	2470292	1735670	1498029	1566687	1892452	3335102	4421688	3365998	8944914	9580841	9471080	9507533	9446082	9820935	9347025	9522832	9587564	9116874	9501952	4211508	5145866	4803918	5155222	1058682	592113	71200	122222	463105	1095701	1710758	1306233	22045390	18485092	22501886	28377780	13648121	15854660	15133465	14761378	10717463	11219825	11527719	17492914	19469166	22139448	23522436	16594473	15073271	17241052	17244098	18109108	15782796	10072092	9278678	13111987
Cytidine diphosphate	17461	0	1182623	1222621	1265321	1133660	1095137	873379	795464	911841	730621	861543	849612	805235	2860361	3172293	3194374	3168111	3191255	3175730	3201345	3152380	3091898	3096291	3189806	1154073	1617482	1374021	1551685	293870	161417	40203	37096	92515	376392	477933	294067	6760958	5115468	6780142	8318249	5433378	5500304	4702474	4808980	3909972	4264229	4687214	7502987	6360028	6987344	7508332	7531847	5146481	6915230	6121172	7783196	5667356	3446808	2880088	4394374
Cytidine triphosphate	3506	0	311643	374916	421088	374152	380155	292300	254601	300144	211101	239281	235822	193191	475515	462361	485693	508320	490130	492790	517787	514815	486362	478791	473059	305697	405515	399626	336217	71615	37504	15440	7571	25973	62216	93791	61279	842280	588092	899304	836359	632276	576325	502950	475249	497905	606268	800304	855088	867009	805628	758660	1546931	573998	1073918	783713	894747	756667	463714	323773	535964
Deoxyadenosine monophosphate	0	0	251639	302309	391532	381787	250251	223123	214171	205414	246485	364349	382932	363705	356575	397063	385774	415210	392965	400786	403622	362114	386090	412930	434632	251303	287308	211231	198560	170289	116318	21517	39054	76342	134347	200905	180769	259211	229971	304153	311779	1133710	1284796	1276687	1492733	551010	621307	523559	877878	243445	328041	349398	193219	480309	475617	518913	477153	589828	497140	383685	515586
Deoxyguanosine monophosphate*	15929	6201	302993	262198	312832	255642	200446	179932	180365	150825	236527	312664	353863	288361	381561	338968	322815	354959	378603	332271	316233	347741	306112	310751	303150	308856	308143	284334	325049	153671	105122	27762	34781	75236	123829	225928	168791	576422	392609	439865	611934	394733	376553	460298	415055	214721	262695	255359	356453	510955	567862	562325	425914	476004	456869	490534	473489	413717	282295	246489	398861
Deoxyinosine	0	4405	186006	125169	84768	122352	182443	67495	155959	178122	101162	41490	23642	47845	182068	204966	184009	183481	188059	195702	191926	199357	189133	216565	207318	89449	97084	89256	148209	41284	33220	44050	78731	116878	118869	48159	97778	116647	69139	100704	86846	443399	329070	457765	404492	303983	496603	406609	737157	111550	66164	99057	114686	180954	188775	200032	249844	402596	433724	442253	360508
Dihydroorotic acid*	8717	0	186686	97602	123828	158566	2525	3525	4348	4834	14885	4706	3260	9029	23003	47665	14002	56743	56639	71470	53420	65077	73232	124246	94740	11061	4810	8421	1797	8159	8038	7074	2253	9315	1474	2853	969	22378	14591	2757	57852	215596	201210	222164	7685	6675	1201	18755	27919	4985	14130	6627	14860	3425	55576	134535	122090	8128	2462	8928	9137
Fructose-1,6-diphosphate	38391	6920	503290	465729	646837	589748	230240	215696	198750	236282	145677	119076	123037	107280	309725	343934	416998	362850	349628	382442	376378	372052	367117	389975	360312	375211	485777	536571	423299	107508	91717	45606	21248	35368	105847	138267	105576	607114	629371	845405	421171	321845	390769	527463	340244	335636	668670	569348	441905	508123	694733	564135	613172	558242	639395	706036	373520	453837	315051	376323	411710
Fructose-6-phosphate	0	0	931440	1005923	1207507	1351520	1066002	863113	1144054	591454	355122	470230	326535	498695	544460	698009	570065	760211	771795	701985	545421	541389	574190	542229	575471	673058	851504	689777	600961	267602	139824	7014	15953	68076	245661	358737	386039	681419	520318	639253	1177240	417538	419590	447958	669711	298715	290887	183204	530891	626076	469187	651803	461346	635973	437643	574898	671666	504599	360668	620505	333038
Fumaric acid	45181	32243	5356451	4480654	3761471	4473386	5304962	3719841	8513999	8501947	5677818	3227708	2432381	4537872	5418352	5517826	5601218	5564413	5507704	5524330	5255215	5246346	5400935	5140776	5252680	4134372	4395828	3626816	5333888	7279948	5101297	852891	2029398	3051844	9532098	4718011	7116634	8688689	6530656	6392540	6876534	3168796	2948068	3664104	3795941	3220742	2048956	11470885	4424529	4528056	4706674	5335734	7347223	3845308	3945260	3920862	6096496	3978069	3885639	5868638	4028810
Glucosamine 6-phosphate	3578	0	1022500	823953	1055380	1147001	1172136	838303	892034	948796	468881	415877	369526	415520	706206	759329	779171	710958	743505	746228	728970	763829	763942	793973	757636	856320	1151760	780713	1033120	848907	345517	31426	54274	140467	414181	569219	490702	674831	500666	619749	702695	373679	303345	293930	328979	173398	262581	253959	424178	1102201	1116470	1191930	1089680	463064	555031	457846	637534	863183	724217	612952	821335
Glucose-6-phosphate	0	0	2398353	3172773	3652028	3789324	2953410	2618818	1963972	1299986	977130	1175157	1095433	1095096	1645746	1789098	1676559	1763629	1795426	1729345	1643438	1710347	1660547	1681122	1637486	2456832	2504511	2246064	1857194	655575	440603	18550	57993	187183	611324	1039434	698053	1937374	1656528	1988648	3074228	1461649	1382667	1141738	1673195	1046368	906808	626163	1396732	1508820	1233560	1351216	1084659	1308613	1248784	1239670	1455038	1301034	897384	1130299	893542
Glutamic acid	28196	41306	154740096	203165504	207084208	199333056	77796168	50253860	52468808	45296916	115304544	119098776	119739096	127572152	135791840	145766912	147436416	143087088	149690192	143828384	139934656	140155552	138914240	135976208	134174944	216255168	211943760	180917328	187846272	10046939	9675384	558991	1542563	19126518	55417228	41275548	42307484	318390528	260128928	317564000	289286240	214503520	225626208	243686224	238001392	167761440	163301824	194484768	234091488	139898800	151496320	138624080	126268192	125974784	149851792	158990640	159221376	111282192	75196464	88623864	78258272
Glutathione (GSH)	1211301	185290	116305192	146883296	217446496	222968096	229453824	143795840	160892080	158385952	178652544	219446992	198717152	230056336	129338920	140714496	147971152	150901776	156152960	154632688	145944256	148282928	150694320	142555056	140909328	146037904	145569648	125195152	128759512	115959488	61621584	5962905	11962785	32684914	68099872	124776096	102714352	155337776	144469424	192418288	220852400	93539304	129695008	115017192	155110096	68488368	64003796	49976096	92708968	125366872	141760768	157929472	118628464	161583568	215092368	211367776	184844112	292825216	159930944	78671968	214527568
Glutathione (GSSG)	3720	0	663884	701061	1284531	1337951	1196986	776670	857381	1053437	915990	1296102	1179434	1385578	664746	750460	765735	830429	803866	893446	885107	950204	1002362	1057974	1075858	626448	837026	515298	517008	593653	351523	28186	68735	139563	381770	640835	583090	773374	722311	1127210	1580376	301826	479380	368347	532434	262317	211543	290903	612528	622510	711634	778505	939948	630192	1067327	909251	764653	991947	606598	351186	849726
Glyceric acid*	8471	0	368345	720693	889485	766813	679670	443552	325003	505230	232176	492397	412086	387002	258880	423292	497524	518441	510936	495586	968216	689829	921813	1069121	1021227	450620	1000182	737682	322968	528139	278895	48798	45735	87742	566539	546922	563356	332698	842672	990153	523471	433722	781908	233695	473536	452919	348157	908473	1180473	756277	534444	734268	908008	442807	1005143	857454	581637	593144	248536	786411	353391
Glycerol 3-Phosphate	0	0	549511	1072848	1250186	948225	271741	172328	511393	499513	380430	398928	335120	426710	935310	945957	947299	997292	1048193	961327	1033383	909550	968857	984417	932108	669243	636761	682993	292906	731402	389766	20392	29226	124427	562098	380349	445776	982095	831581	827136	739684	1724142	1969978	1928606	1768420	958950	1836334	664095	1833548	1174485	1631465	1511724	1131395	2590855	1885569	2068656	1506944	1352887	1257772	1620373	1997077
Glycine	118314	117029	1433234	1646090	1175290	1366540	226003	202858	261830	316397	193459	228739	233150	300540	971233	1098593	1030186	1152664	1066396	1059459	1068532	1136262	1143992	1092208	1171277	1147556	1325639	954302	1139561	505629	413370	131689	191660	334151	1141923	416389	484576	1913880	1359494	1911121	1244603	1113752	1533315	1624280	1845940	1550001	1468198	3346992	2711315	929407	1009871	1139034	1221779	1289702	1644520	1882768	1751134	1703812	1896852	1977236	1923218
Guanosine diphosphate	13852	0	1140046	1111718	1170208	1152297	664005	551399	453227	502550	495912	633920	672511	581657	1854864	1927234	1961578	1971859	1989422	1932350	1948430	1979965	1952188	1992970	1915824	820971	1014025	864720	845796	320407	150206	42280	43044	77979	274591	355287	238329	3445416	2636405	3474578	4575762	2820350	3108198	2593130	2827666	2200828	2234496	2391734	3435366	3486510	4017132	3973600	4610498	3599808	4558136	4299321	4739800	3713576	2520823	2320289	3322063
Guanosine monophosphate	5915	5836	1099878	926981	1189904	1056344	556951	395096	373253	437549	487432	756238	830406	615726	3358126	3411372	3482094	3674480	3612547	3723988	3569687	3605417	3688252	3756874	3623602	1034511	1305046	1082255	1068030	524597	247660	20166	36635	115340	351083	428132	423727	6337204	5583881	7077780	10720715	5895480	7188180	6280976	6877432	4495622	5145224	4967754	7722120	6503972	8380698	9284307	5569873	8384072	9085860	9634082	9347036	7885928	5245564	5261494	7404962
Heptadecanoic acid*	2466098	2336876	50065956	35308840	37890844	33936536	45114596	55310756	56678592	78505056	49456456	51023924	54726452	55051412	59801140	61851492	61249780	66549920	64752724	60859812	68088384	64902128	65679172	65673876	65010176	86503376	70980960	43546932	62115948	76068768	171745904	153550880	147604416	202911376	86529776	94291640	138901264	71116640	54849936	44109180	41686292	37689540	43646972	46021208	60327900	62398032	46768408	5579472	45589208	53004044	51407308	58963748	27241328	70598264	83940528	79358872	52015640	49155852	56069128	51757740	70999728
Heptanoic acid*	7195904	3874666	6300803	7080802	8046673	7720612	5427782	5674476	5922739	9726591	6893555	7467834	5630051	6189418	7196172	7491050	7660391	7861752	8209922	9181467	10010375	10362974	11133510	11422653	10882705	6497374	7828719	7891739	6143310	9016855	13288891	24802662	25897300	16826106	7417318	10140094	8615936	6220258	8621724	8312460	8924344	7461978	5889591	6362940	8591778	6414834	9006587	5687002	17798778	6657554	7432706	7916068	6535449	6974538	9380643	9186941	8897247	6335660	7464876	6737097	6843486
Hexose-phosphate	0	0	1117519	1181327	1304587	1449844	1281409	1070221	812033	589533	394575	474286	415576	448498	567938	639044	647112	661856	638418	640113	641964	647320	625529	618210	645126	905915	925995	804792	684801	315895	202053	10362	31543	65481	247984	369595	282300	708242	582927	751645	743085	444348	430751	437034	513405	329820	316338	226260	437034	600233	440465	486260	420951	402221	460214	418590	498642	439739	387731	410572	298827
Indole-3-Pyruvic Acid*	2805	1133	640	0	5247	7384	109866	90464	90180	129895	38305	21890	22061	26919	41278	51185	45670	35383	50454	45911	45400	47608	53607	46112	32601	394	0	3880	7219	182220	191725	99357	113491	71657	52656	105766	106431	14704	5722	20692	6255	11670	14197	7544	11766	10780	8366	21971	17331	25962	30511	31723	42289	16087	19995	17043	12375	16480	19954	24669	35649
Inosine	230911	253624	9468046	7483660	5967639	8200069	8228808	4205414	9383474	7549572	6457469	4517756	3239049	5305583	13180545	13748980	15166023	15525405	15170196	14564180	14450713	14112774	14362839	14343288	14126302	6937132	8007788	7598702	9107678	4836117	3683431	3278205	5964217	14212682	14092488	7478677	13671945	22467082	15419704	23117856	20338064	19107480	17351322	17511624	18002308	10788928	15183386	11412735	27623888	24382714	14725575	18961134	18600402	16427839	20441464	20448414	29319884	27002936	25063558	27267190	23382486
Inosine monophosphate	2402	0	268668	349989	454941	362050	15278	6234	40222	31972	82564	130183	156968	94361	1057456	1176486	1197298	1189433	1188732	1184287	1211011	1125578	1189962	1208006	1157689	578336	855403	712182	520653	29752	3736	1452	5057	5294	19420	12800	10416	3058770	2773688	3107238	4735128	1720018	2059572	1897578	2293112	1303038	1559339	1214145	2401760	2693791	3208660	3350514	2025482	1991135	2307900	2017205	2257476	2105415	1103429	670759	1424556
Ketoglutaric acid	4992	0	5599498	5765270	6576567	4788303	1838218	1379798	1266356	1090822	1109554	1061820	1231248	1171810	3737132	4401244	4162795	4068164	4105064	3866286	3608261	3445491	3552430	3483768	3335526	4954512	4660218	4554944	4975125	168087	153019	14582	31267	164508	418005	297262	374329	16649908	12392405	14253612	10370167	11584283	13882132	21810342	14386938	13701815	13776532	7136266	11962151	3720772	5454063	5283016	2985239	5074078	8364900	7668854	4462081	2238284	1465799	1331156	1596046
Lactic Acid*	1401411	2133110	2428880	2747591	2750298	5058787	3090124	2872580	2692237	2844112	2095458	2775026	2149049	2690878	4635800	5031576	5047871	5664512	6031514	6496325	6824846	7095562	7380807	8034308	7790096	2856643	3735369	2815929	2310550	3524332	2870412	1278089	1358478	1825705	4149778	2046141	2492960	3216676	3026828	3691861	28993206	6677718	8938961	6960451	6263431	6884810	13173310	10055333	36306764	3193158	2449340	2615627	2948876	4691614	6549460	6579846	5670834	4576858	5225518	6275192	9217077
Linolenic acid*	125869	151771	21710934	30860390	26374484	25546574	640093	1089524	811206	778540	301569	491760	426596	679985	7685366	7639654	7425498	8700821	8328855	8917985	8938019	9183521	8384734	8717040	8679916	27582098	17854038	17695786	13641931	2985458	6467825	8431316	6647149	6130055	4326687	2386926	3305192	10304005	11988762	14047706	11312781	12799118	12132400	12652221	9728920	6066608	11467202	171911	10181490	15902350	21076376	17942032	1225743	8268027	6866860	7742405	6119971	4692602	7398554	7704021	6191216
LPC 14:1*	0	0	2596074	2251282	2405842	2273212	1264688	1783530	3244416	2881775	3248539	3666987	3497447	2702040	7272093	7105196	7239928	7517358	6954108	7936334	7438606	7750556	7974324	7889538	8135686	1742007	1788422	1933430	2051880	19444720	27659882	28499946	40154352	74184992	71744528	40689264	47085788	1974026	1932832	1786504	1460569	2545902	2548135	2503200	2002432	2140951	3161019	5904175	2713281	1479923	1792400	1508488	2486397	4211939	3095517	2901038	3254195	2769453	3641274	3820030	4559256
Maleic acid	511579	86514	2410121	729659	708078	660511	606542	562727	650786	795047	530231	765505	431318	612154	884444	1020937	1103789	1145960	1199852	1208679	1390742	1258941	1292969	1267154	1249008	568124	738849	527908	732219	626689	504228	211509	247079	393967	635734	866075	571742	714297	639449	720377	3140478	664931	691801	639612	797404	672141	620139	797463	2496317	671133	625728	691141	597425	651639	829124	814236	926393	590384	558083	649353	772608
Methylmalonic acid	124485	54637	20897706	25468022	27809264	22157178	26114492	17728144	22539090	22402962	16727691	23030686	27030494	20002352	17348036	28183336	28171058	27410222	26504306	19171008	43602748	28193002	31601392	37558444	29264950	28714292	27108192	32662800	19850740	21070870	13971541	977486	1347735	4759238	26614414	21041306	31671034	21531496	29075314	34979636	24198152	22165218	25949710	18886794	17740744	25227334	11174995	42221628	35763676	30343340	18823672	30696818	38779888	24767192	40540944	35293388	27166768	30333310	7601584	21744738	14152797
Myoinositol	6544	11273	1251370	739188	1152369	1196579	1301604	1029271	1079758	1164760	278875	428166	501185	632985	487877	633416	688829	753678	751052	888811	815259	854642	880224	988641	967737	556666	1015572	592090	536663	1019241	596549	21059	233170	300706	1043361	987598	757275	562099	732784	1020091	1063418	390369	602617	343513	810405	371538	439733	702171	983003	427055	485605	481077	742661	501671	947615	827473	789328	886560	502765	596923	717366
N-Acetyl-aspartic acid	3326	0	366746	251816	181388	329342	1416298	6126602	12407189	15310518	1842790	1869267	1973353	2075227	1522418	1529145	1503342	1330584	1388070	1357575	1253303	1252977	1135244	1149712	1053234	313697	334357	447420	460155	871615	943531	229770	432078	587400	855732	1037102	1081494	2384438	1996387	2694154	3309116	4051213	5537544	7932056	5859624	287940	208737	136926	198425	3234950	6686734	7833946	3156540	1697569	1647664	1392967	1379539	1414469	806630	493210	1182406
N-Acetylglutamine*	0	0	891942	530543	601801	570709	775751	535258	311436	624802	291921	286368	231309	308465	461905	436482	389375	436997	569650	564888	447444	408652	402876	416719	422870	192240	588166	637603	363985	242138	11293	2345	14731	355	474758	350474	212393	808592	445272	601045	583116	272121	230795	344278	305573	159944	181952	221233	396719	286308	170966	238051	213946	203075	338423	411434	382211	316712	178117	178614	276194
N-Acetyl-leucine	27145	39187	728895	760815	864216	884817	568588	512846	560084	552285	478439	619609	672687	808201	490375	541506	538923	548159	566442	572524	553677	608677	545754	556088	565535	877420	685260	537642	573768	684208	1197089	2353008	2235912	1382252	683294	748035	862493	779505	615756	809536	799073	380495	452906	513346	494244	421622	463498	628048	779977	317676	359848	439542	279397	424376	396175	385414	407849	325450	252031	297795	340928
N-Acetylmethionine	8751	83854	497638	530544	731427	736072	151234	74215	96812	80582	88852	72950	108150	112533	263541	304686	316225	346509	326961	332486	321108	325798	334356	331087	312705	938264	648674	547104	559245	149294	288847	381360	333731	301549	249414	187567	231067	970172	715309	721414	697687	153778	218985	232401	301087	208118	206817	297171	413934	497553	229717	309639	337981	152263	146936	182312	172225	159197	163612	181919	147195
N-Acetylneuraminic acid*	0	0	101634	130154	157913	143023	146150	95968	113035	97231	29289	34521	34355	38759	121810	144752	130822	134947	130043	158342	148514	146266	148735	158066	160622	104098	145254	131765	109248	111044	55220	3906	0	12927	32661	51305	36237	225967	215845	259990	280401	178851	210435	180410	245193	104517	146906	101596	219617	166313	239865	223052	183362	164326	261392	215755	187653	230989	178523	105350	209829
NADH*	0	0	302596	241761	477404	448860	91389	43205	210278	292908	315870	744116	894892	739864	232685	219987	221847	245320	225508	212054	203966	199430	186744	174535	178714	218083	310088	267936	488011	65341	398381	24242	40453	41610	145322	644837	138032	629420	315648	669927	127211	36532	46774	375646	76614	70210	323536	259953	228688	96008	265105	224178	260095	276030	289366	278790	82252	320890	179929	20685	292138
NADP	7792	0	1153368	1340837	1614822	1554754	2620188	2426935	2280649	2480647	1707608	1991531	1749871	1966212	1629693	1716333	1898219	1869470	1905974	1868685	1863038	1951177	1886424	1928564	1957906	1013514	1411252	1141525	1071051	2636999	1164885	47946	99513	482188	2073662	2715568	2189404	1571379	1357492	1743128	1847762	1756549	1882019	1632691	1931033	1149508	1682409	1401171	2550566	1647855	1760718	1923511	1610304	1288408	1590254	1637100	1523166	1822571	1566434	1004180	1650772
Oleic acid*	7032051	7494440	207852560	273894304	259493680	255347664	54205572	59814168	68407080	79032592	70191064	62137980	60271184	71207760	290247712	285816032	299623040	300175488	310655552	291015648	310233792	300976128	306526432	310969664	311823872	379127744	261911520	176431264	183926336	345482816	758479808	645251264	614767488	1072181312	725029440	457818784	628027200	135472128	155421328	166280768	167002240	537842880	512464000	566270976	492703392	463461440	627827392	14417480	557874624	262171760	323130272	266780256	38013440	634312704	530552896	626451776	569734528	444467424	577408128	772298496	647495552
Orotic acid	747104	857999	1601046	1308523	1700157	1726851	873040	784970	849267	850814	833668	909132	854614	822426	1396152	1496503	1639237	1573408	1649394	1547248	1477890	1512869	1499714	1426756	1388886	825587	818412	839271	850098	798887	802892	813359	782132	871280	919502	761603	844632	2338750	1746765	2387598	2541472	3658520	3552150	2914396	3104176	1029249	929267	969199	928980	2528822	1802307	1759476	4847791	1886162	2294855	2960630	2323002	1382569	878167	930478	899236
Ortophosphate*	325988	257847	45180784	45586000	58901468	52900940	46974852	38887104	39239804	45136940	31180660	41568020	40275688	40929492	38067004	39805140	39282544	41375116	40224892	40743588	41009576	41241736	40910332	40777020	40158344	34080968	46084296	38181436	41554572	40228092	18150206	999123	1626055	6805712	27204728	35200348	29018570	56374148	44107072	58984556	69344168	31071878	35147724	33413862	36569280	16209356	20890978	21500180	33078788	58860900	66536616	75312112	61893796	35384840	41508748	39775136	41904576	32895256	22243842	22497524	28399900
Palmitic acid*	148163776	119505504	620466240	937998656	777044480	812043968	641403072	548231040	701148544	772170752	819943488	532609920	488362912	632431424	992198400	1010526784	1013666624	1065774656	1052419904	1034002816	1132143488	1095874560	1099849856	1139926144	1149615488	1411695616	1172402432	679681856	952702272	1022059456	2587976192	2790702336	2160154112	2804313856	1530537088	1476512128	2006945664	551618304	705698432	659272064	1165035136	988228544	1072024768	979051840	675832192	1199169408	1159853696	81113368	1233995136	949062208	837867968	957249152	297462976	1155556480	1133087232	969292800	1254002432	731637056	867644800	1083843584	1037053696
Palmitoleic acid*	3110272	2249411	319965888	413373632	387915104	382503904	16476682	18265176	24553832	32329226	12192351	12924673	13038534	16750778	262454528	266116240	269540320	280003648	273695008	273124416	297126528	289236704	293320064	306060992	311676192	470167424	309080704	267703792	243541344	257364880	552374720	616190592	520357728	240434080	216714416	91175840	137352400	188384928	195108096	228174160	231688960	531193568	490257056	531574048	401213728	208494752	330423744	12979286	334852032	454125888	581272448	453655488	62067472	593745216	428566112	482312576	481577952	284707968	368832672	477888288	399666944
Pentadecanoic acid*	3562624	3558820	27755426	26305824	26579948	27430368	29399034	35330448	36384964	59396720	31694044	35154700	40117956	37906420	49107632	48376060	49487988	50866384	50571256	50504708	53341300	54262584	54797140	57762476	55763196	54603972	47089432	30436014	41083552	52674232	136298848	137430112	139786240	148286304	78748288	71169976	100219664	48358360	36202948	30527534	38149052	28154372	34955724	31996082	40704016	44927156	33135084	7592817	39616104	45753604	36733572	47410744	26220482	50216352	60505552	54421820	37961680	39406564	39043488	35918272	48558804
Pentose 5-phosphate	3089	0	497372	625002	481855	671704	575650	418349	1160695	821717	842298	1015182	1047386	1127418	867028	925098	908215	944935	885560	933873	922293	986858	944671	933678	932736	666480	765536	625228	556017	506364	272183	15874	43158	475795	1286938	739035	1277404	1744473	1252792	1652249	1323217	722415	649545	659584	663993	449971	526056	693136	901767	1328136	1032179	1276338	1670844	787701	895783	921834	1195313	1089092	680692	706153	738908
Phenylpyruvic acid	3710	11314	2588058	3920666	3902758	3798998	5164580	4615374	4168050	5199254	2806454	2630466	2081683	2419038	2874666	3208346	3607422	3329195	3522264	3419212	3731496	3595418	3917372	4356318	4187568	2481954	2983092	2598200	2504384	4419336	4134082	2329168	3184891	2133998	2961937	3710374	3134326	3246506	3209716	3625539	3149546	2737156	2764112	2390018	2902719	2051249	2184792	2091503	2558171	3734510	4484678	4505996	3278217	3242888	3775392	3632622	3347733	3300831	3544861	2798250	4172936
Phosphoenolpyruvic acid	384312	408297	3262997	2577667	3809355	3658217	6479458	4368690	6578023	9856404	3384039	3329421	2759324	3419578	2798836	3345796	3400245	3258281	3237622	3411373	2968160	3064577	3047521	2974766	3013448	2199601	2931164	2141358	3128243	2712027	1399160	455023	531414	778387	1882449	2333879	2401726	5493870	3704610	5722647	14432652	2244614	2345740	2117794	2774428	1360152	1252755	1402628	2470029	4357066	5538082	7356917	4028890	2422071	2900732	2999663	3727625	2692974	1865454	2045816	2240834
Phosphoserine	2940	0	163378	270833	186517	232513	50747	45436	63229	81906	53770	61957	62823	93731	114989	112157	132971	129405	124810	120387	120984	115713	131286	132504	136627	122562	194489	128441	147466	61734	37929	2085	1110	17842	262752	83780	90670	235287	191483	226004	137073	64611	124477	79744	92014	128224	53512	501707	166254	78171	75349	103008	166573	100358	105729	147743	175919	85706	83948	122247	98392
Pyroglutamic acid	136947	66844	46400968	42959512	32681146	39712660	9279727	8727951	8171842	8896819	6647598	7928928	8384190	11340346	20715108	22070052	23584174	21541742	25475348	24123676	23539368	22401474	23121466	24124918	23114634	20477384	33302412	22183516	29598648	12963682	5564391	617194	102044	3934752	51245052	14621454	15808763	45371324	32453772	38607236	30105560	12977256	19507028	18107774	18226484	22151322	11905756	43937648	34080528	15658821	17380774	21762890	17447564	19947746	22514480	32121714	32161528	22008432	28839196	29047662	26584762
Pyruvic acid	87629	260277	2030399	2547529	1887187	2488820	1027272	862122	4005672	3385889	1006159	651941	571664	792106	2930327	3224344	3355396	3393090	3365263	3304869	3221774	3233942	3162724	2981924	2996263	4807201	3363228	2620611	2359490	1730440	1314663	584804	961457	1188517	2479028	897800	1367826	11342443	8919394	9380442	2991796	3617594	4317242	4928784	3740256	5427362	4928768	24329024	9180461	993138	1483932	1657106	5033846	2582971	3498650	2827817	3095102	1325490	1758784	2564689	1699215
Ribose 5-phosphate	2947	5813	530814	500122	517945	484983	397588	314970	316556	332175	276834	376486	331586	410725	467324	501307	512518	520548	545912	537620	489734	503756	524155	546594	571244	489040	549651	624811	634497	124908	87373	3569	5698	40876	205590	218423	256295	708045	590894	754838	888429	727554	694112	542231	639974	372759	465526	294691	843050	696938	724534	642808	539369	631387	647054	701637	835157	682318	383779	485893	465370
Ribose*	17357	137130	159791	55667	54325	48744	75257	81865	101873	94489	162701	151536	159143	219065	165048	175511	211615	155161	177652	186736	178305	157776	190051	175490	180475	119745	57972	55030	106420	43876	119452	24394	34706	90072	215830	149273	165852	171413	105813	176716	214258	215277	165597	153073	197422	99301	198505	122796	274115	299527	220663	273710	230811	250407	204967	239827	331476	388604	474644	504558	447568
Serine	4642	4829	215045	207026	189770	215402	78265	93090	104675	95858	86599	109398	102028	132713	208460	192058	217400	199272	224341	209123	201199	225653	217559	233986	207650	404420	332342	253782	186342	87489	78485	11133	19306	72591	193860	130823	107421	245130	188025	235744	533501	172677	196621	172901	175097	206073	135423	272579	286957	162325	164094	150671	182400	180748	183222	203006	260567	215067	220697	221905	207091
Sorbitol-6-phosphate*	5940	5375	4656204	6034028	6501206	5778278	1592858	720420	1030486	1620982	1550891	1659364	1407553	1948610	4400156	4819520	4614535	5181143	4965962	4847942	4785066	4780956	4726992	4780465	4822132	4867999	6249396	5843353	5407174	270380	98754	11314	17206	102094	375882	108857	530157	7852328	6662858	8147326	5745308	5983934	5974403	7209545	6344280	3139424	5598351	3128818	5858834	8228488	8322240	7896442	8150606	10987855	8297542	9544520	9554219	7260867	6964916	13414460	7932770
Stearic acid*	43658556	37154560	502424672	618351552	543754560	496714816	555765888	545614400	858288640	875617408	857010048	493126528	507578080	569469824	715101504	697716672	726731392	731636864	743534144	716338752	749672704	737931072	751616896	755353664	747009600	1267200384	991153088	585317312	942114560	752770240	1888585984	1557413376	1198800000	1596176000	621138944	921201152	1338841088	473249760	533059136	435383808	724581440	549934080	594950784	598239360	447932736	834395072	674356352	44215180	714537792	595525120	488003488	595010496	255963312	681498624	769077376	658048576	719504448	442523104	492819648	582995456	678802816
Succinic acid	2736828	2050638	291278752	319353152	394860864	401389024	390891776	316776480	329169472	320960032	268926880	281490304	288227680	315849120	258189776	264205824	268706400	266487728	263666000	259202976	246242800	256851456	256823776	253931248	254767008	277897376	328930240	244359728	296673856	207936384	245213920	174335120	233429568	209435776	222858112	249361952	250102384	346148640	262350016	347954496	379337440	166135200	182331664	196601920	224701024	132607536	155551872	167962960	209266416	311073728	366088352	357894176	357605664	257340128	230835872	247755408	245873392	215899584	162186448	153701872	189622288
Threonine	27341	46293	201160	215632	227725	241150	37048	43811	48611	63777	49691	41927	22610	46598	797034	943848	842784	866938	853997	819912	890534	856461	807405	873342	944505	521913	451341	461659	490040	55971	30497	33301	17631	18717	34413	32971	30954	795479	521072	568910	464978	2576750	2746441	4530066	4063270	3845980	5075074	6249204	9835415	278341	259784	287291	457133	596598	951921	875449	901728	1063632	1532574	2693072	1435214
Thymidine*	142343	431025	1882739	792601	565322	919724	1056260	813600	4060194	3563189	1854511	1419068	1149931	1334148	1001899	962752	1166415	986245	1138812	1165472	1017587	939666	1184284	1091400	886009	553526	610110	295042	546030	950999	908193	571407	1492872	2282187	2859015	1558220	2234773	949242	536257	589997	335646	733483	982525	1005400	760149	1094756	1283019	1396470	1446336	186769	202739	228763	1097066	320098	243553	209550	622093	758715	696675	548768	603268
Thymine*	145398	483378	11075350	15083367	19074700	16806940	9200941	8119329	7631427	7868940	3227776	2514629	1728603	2027004	7416814	7121683	7743306	8387950	7774540	7372100	8391678	7776710	7862241	8781262	8553556	9728898	10024272	8565108	8011631	3031218	2164253	2333599	2583468	2089334	2380632	2120427	2315064	8345469	5704062	7917501	6440451	9103905	9100632	11337833	10134188	7588296	9660106	15690689	12498423	7907832	7019396	6896171	13738166	5287712	5151120	5904626	5063932	8369912	6659008	5123508	6998095
trans-Aconitic acid*	132340	243654	249978	189562	191793	201522	234467	250175	318556	292994	347202	318044	324216	295418	415567	384978	368933	397694	342008	376611	313838	298333	287411	270975	278703	219404	149459	171481	231912	153091	184761	171080	168101	219624	201986	199333	241317	330380	186656	193261	236846	540299	437870	625179	432159	1248978	1040563	1057145	1424206	199561	199188	240844	199778	435695	411716	391078	390961	717480	637260	434316	507442
Tridecanoic acid*	1600749	1331149	18186830	16025534	16468111	19112428	21700290	30401610	22962748	35300620	18714700	28046144	24157282	23234212	32747820	32006472	33338828	33748688	34340416	35670708	36445840	35020404	36683408	35045308	37943940	36550000	29701772	18903204	20378866	23732686	66014264	96197544	86022416	65598236	24378964	34629408	59621112	36615964	21710564	24900600	26429336	16377760	29062318	20444524	27476824	30720836	22709946	10193745	41496452	40690456	27158338	42135104	19362202	31858502	45743000	38981572	22087992	27411290	29646826	26449378	37404552
Uracil*	214436	111142	187407120	209312336	242589280	229331728	143681248	96155888	103063416	108884704	57118028	40917644	29162748	43860576	148705792	146666512	157601296	162609584	153207280	159689616	152925984	153603504	163876704	158671072	157385776	185782576	183302432	145451920	173213104	108355488	111294248	99837984	110667528	106257720	101237816	92325688	101358376	226815168	177922048	226413920	210793648	146550400	149062528	171501120	157244544	90385736	132876656	103952160	173781680	234353088	236070528	237379664	240388096	165281872	186074512	182427168	176720272	165329328	148708736	157334704	189808528
Ureidosuccinic acid	0	7992	222160	156749	414484	381683	38671	22801	12585	6578	4104	4457	3893	3137	53059	64910	49971	60070	63041	58921	53200	58757	46912	43726	37458	10082	15920	3088	5861	2740	4141	2579	3763	0	7779	5450	429	66400	34783	43946	168855	231276	213998	337849	203013	17575	10909	26025	27127	33716	34043	68785	55357	38953	64736	123083	95928	17890	20306	7498	12438
Uridine	3084	0	3403657	5028331	4302662	5756601	6188159	5745466	13598235	10497524	9668700	10119476	9300551	10574089	8242680	8787812	9274185	8954665	9409427	9435588	9178946	9543830	9733945	9477943	9560775	5624955	6966520	3904959	4647586	9304522	9390768	5192938	8664327	15514974	14484005	11224105	14304587	15980677	11400489	14412035	11266842	5470826	5355600	6554396	6245192	4310122	6186250	5380842	9815204	8496860	8105806	9759050	13872979	7908657	8847269	8567194	10917906	10519268	8344448	10261570	8846061
Uridine 5-diphosphate	33937	48210	2592428	2717553	3202098	2516278	3199418	2912792	2642570	2360960	2008237	2399035	2251404	2444130	3238478	3393124	3522870	3493631	3454088	3465529	3314272	3414338	3428027	3381806	3391640	3097446	3962408	3488342	3874682	1682370	762938	16446	49770	376146	1796507	2694231	1744546	6702460	5273459	6545672	8676518	3619361	3923181	3479272	3516044	2730874	2727344	2998379	4457329	5247724	6522650	7283156	4899106	3222578	4029300	3818183	4775364	3534925	2231554	1850910	2975090
Uridine diphosphate glucose	0	0	43216840	69810552	62627388	84466720	83208888	48037160	84389328	36610488	18135146	30016008	12145165	25257854	36572540	64960768	37823968	65999372	68033384	66163988	33905944	33533458	37947052	33740616	36763572	38365976	52094512	32909668	34382740	12609963	4127381	281686	531729	4332761	19694094	37816448	42131412	40640780	23945282	37408504	52383120	34930740	32766980	64437664	61748000	33852932	38839020	19243926	71044368	39877520	39513724	60537536	52984512	53351308	44231004	74086576	53936940	58877100	27833392	16084614	28475074
Xanthine	25694	6225	58661056	66850680	79370736	73048168	62886540	48214128	49081760	47912404	35731880	35193496	31241636	37250016	45525712	49781200	51258108	51703768	52817568	52318488	51136748	51905428	52288344	53139724	50624128	57881492	53784872	43189080	49335156	59013412	72939672	79124544	89798040	72188640	49125632	54456264	60034168	56154412	46190224	57144540	60336388	40732244	40224184	47071324	49713784	25204018	30430858	23403300	39760364	64441628	73943336	78147416	62284328	53053816	53373516	54955512	52302324	42418312	35491940	40632084	43704512
Xanthosine monophosphate*	0	0	126998	160624	147963	148802	72995	60760	117103	131790	495929	843675	1538880	1494122	131890	171639	191992	186647	169241	175896	203888	184971	181139	184913	173771	163439	184708	141383	135157	182226	119349	0	0	48613	126580	124859	175457	217004	181973	211111	220216	72015	76670	100570	90535	55310	85133	67356	92461	186764	221999	244403	222530	114755	125328	94418	79752	109849	71100	49249	96109
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Average Rt(min)	Average Mz	Adduct type	Formula	INCHIKEY	SMILES
Deoxyuridine*	1.875	263.04404	[M+Cl]-	C9H12N2O5	MXHRCPNRJAMMIM-SHYZEUOFBK	c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Sorbitol	7.575	217.04871	[M+Cl]-	C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
2,3-Dihydroxybenzoic acid	3.269	153.01958	[M-H]-	C7H6O4	GLDQAMYCGOIJDV-UHFFFAOYAE	c1cc(c(c(c1)O)O)C(=O)O
2-Aminobutanoic acid	8.032	102.05617	[M-H]-	C4H9NO2	QWCKQJZIFLGMSD-UHFFFAOYAG	CCC(C(=O)O)N
2-Hydroxyisocaproic acid	2.364	131.07147	[M-H]-	C6H12O3	LVRFTAZAXQPQHI-UHFFFAOYSA-N	CC(C)CC(O)C(O)=O
2-Ketobutyric acid	2.91	101.02446	[M-H]-	C4H6O3	TYEYBOSBBBHJIV-UHFFFAOYAT	CCC(=O)C(=O)O
2-Phosphoglyceric acid	13.716	184.98595	[M-H]-	C3H7O7P	GXIURPTVHJPJLF-UHFFFAOYAQ	C(C(C(=O)O)OP(=O)(O)O)O
3-Phenyllactic acid	2.277	165.05597	[M-H]-	C9H10O3	VOXXWSYKYCBWHO-UHFFFAOYAI	c1ccc(cc1)CC(C(=O)O)O
3-Phosphoglyceric Acid	14.189	184.98593	[M-H]-	C3H7O7P	OSJPPGNTCRNQQC-UHFFFAOYSA-N	OC(COP(O)(O)=O)C(O)=O
3-Uridine Monophosphate	11.734	323.02869	[M-H]-	C9H13N2O9P	FOGRQMPFHUHIGU-XVFCMESIBZ	c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O
Adenosine Cyclophosphate	6.53	328.04523	[M-H]-	C10H12N5O6P	IVOMOUWHDPKRLL-HMEJCUHCBO	c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
Adenosine diphosphate	12.714	426.02271	[M-H]-	C10H15N5O10P2	XTWYTFMLZFPYCI-KQYNXXCUBP	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Adenosine diphosphate ribose*	12.088	558.06555	[M-H]-	C15H23N5O14P2	SRNWOUGRCWSEMX-MRUDJCSFSA-N	NC1=NC=NC2=C1N=CN2C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Adenosine monophosphate	11.274	346.05615	[M-H]-	C10H14N5O7P	UDMBCSSLTHHNCD-KQYNXXCUBP	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
Adenosine triphosphate	14.003	505.98865	[M-H]-	C10H16N5O13P3	ZKHQWZAMYRWXGA-KQYNXXCUBG	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
alpha-Ketoisovaleric acid	2.257	115.04023	[M-H]-	C5H8O3	QHKABHOOEWYVLI-UHFFFAOYAY	CC(C)C(=O)C(=O)O
Aminoadipic acid	11.871	160.06161	[M-H]-	C6H11NO4	OYIFNHCXNCRBQI-BYPYZUCNBJ	C(C[C@@H](C(=O)O)N)CC(=O)O
Aspartic acid	11.608	132.03061	[M-H]-	C4H7NO4	CKLJMWTZIZZHCS-REOHCLBHBW	C([C@@H](C(=O)O)N)C(=O)O
Azelaic acid	9.647	187.09776	[M-H]-	C9H16O4	BDJRBEYXGGNYIS-UHFFFAOYAK	C(CCCC(=O)O)CCCC(=O)O
cis-Aconitic acid	13.096	173.00949	[M-H]-	C6H6O6	GTZCVFVGUGFEME-IWQZZHSRBS	C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
Citraconic acid	2.959	129.01959	[M-H]-	C5H6O4	HNEGQIOMVPPMNR-IHWYPQMZBK	C/C(=C/C(=O)O)/C(=O)O
Citramalic acid*	12.421	147.02997	[M-H]-	C5H8O5	XFTRTWQBIOMVPK-UHFFFAOYAT	CC(CC(=O)O)(C(=O)O)O
Cytidine	5.472	242.07851	[M-H]-	C9H13N3O5	UHDGCWIWMRVCDJ-XVFCMESIBD	c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Cytidine 5-monophosphate	12.788	322.04486	[M-H]-	C9H14N3O8P	IERHLVCPSMICTF-XVFCMESIBY	c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
Cytidine diphosphate	14.12	402.01175	[M-H]-	C9H15N3O11P2	ZWIADYZPOWUWEW-XVFCMESIBF	c1cn(c(nc1=N)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
Cytidine triphosphate	15.613	481.97696	[M-H]-	C9H16N3O14P3	PCDQPRRSZKQHHS-XVFCMESIBL	c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Deoxyadenosine monophosphate	10.801	330.06168	[M-H]-	C10H14N5O6P	KHWCHTKSEGGWEX-RRKCRQDMBS	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
Deoxyguanosine monophosphate*	12.448	346.05606	[M-H]-	C10H14N5O7P	LTFMZDNNPPEQNG-KVQBGUIXBV	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
Deoxyinosine	2.973	251.07857	[M-H]-	C10H12N4O4	VGONTNSXDCQUGY-RRKCRQDMBC	c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
Dihydroorotic acid*	7.335	157.02554	[M-H]-	C5H6N2O4	UFIVEPVSAGBUSI-UHFFFAOYAI	C1C(NC(=O)NC1=O)C(=O)O
Fructose-1,6-diphosphate	16.223	338.98904	[M-H]-	C6H14O12P2	RNBGYGVWRKECFJ-ARQDHWQXBZ	C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Fructose-6-phosphate	12.759	259.02249	[M-H]-	C6H13O9P	BGWGXPAPYGQALX-ARQDHWQXSA-N	OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Fumaric acid	12.966	115.00386	[M-H]-	C4H4O4	VZCYOOQTPOCHFL-OWOJBTEDBF	C(=C/C(=O)O)C(=O)O
Glucosamine 6-phosphate	13.649	258.03854	[M-H]-	C6H14NO8P	XHMJOUIAFHJHBW-VFUOTHLCBT	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OP(=O)(O)O
Glucose-6-phosphate	13.463	259.02246	[M-H]-	C6H13O9P	NBSCHQHZLSJFNQ-GASJEMHNSA-N	OC(O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
Glutamic acid	11.508	146.04602	[M-H]-	C5H9NO4	WHUUTDBJXJRKMK-VKHMYHEABN	C(CC(=O)O)[C@@H](C(=O)O)N
Glutathione (GSH)	11.267	306.07666	[M-H]-	C10H17N3O6S
Glutathione (GSSG)	14.567	611.14551	[M-H]-	C20H32N6O12S2	YPZRWBKMTBYPTK-BJDJZHNGBD	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Glyceric acid*	7.89	105.01947	[M-H]-	C3H6O4	RBNPOMFGQQGHHO-UHFFFAOYSA-N	C(C(C(=O)O)O)O
Glycerol 3-Phosphate	12.01	171.00641	[M-H]-	C3H9O6P	AWUCVROLDVIAJX-GSVOUGTGSA-N	OC[C@@H](O)COP(O)(O)=O
Glycine	9.8	74.02487	[M-H]-	C2H5NO2	DHMQDGOQFOQNFH-UHFFFAOYAW	C(C(=O)O)N
Guanosine diphosphate	14.607	442.01788	[M-H]-	C10H15N5O11P2	QGWNDRXFNXRZMB-UUOKFMHZBH	c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Guanosine monophosphate	13.098	362.05173	[M-H]-	C10H14N5O8P	RQFCJASXJCIDSX-UUOKFMHZBU	c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
Heptadecanoic acid*	0.767	269.24887	[M-H]-	C17H34O2	KEMQGTRYUADPNZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC(=O)O
Heptanoic acid*	1.494	129.09216	[M-H]-	C7H14O2	MNWFXJYAOYHMED-UHFFFAOYSA-N	CCCCCCC(O)=O
Hexose-phosphate	12.953	259.02249	[M-H]-	C6H13O9P	RHKKZBWRNHGJEZ-ARQDHWQXSA-N	OC[C@H]1O[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O
Indole-3-Pyruvic Acid*	2.857	202.05124	[M-H]-	C11H9NO3	RSTKLPZEZYGQPY-UHFFFAOYAO	c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
Inosine	4.384	267.07336	[M-H]-	C10H12N4O5	UGQMRVRMYYASKQ-KQYNXXCUBA	c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Inosine monophosphate	12.092	347.0405	[M-H]-	C10H13N4O8P	GRSZFWQUAKGDAV-KQYNXXCUBU	c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Ketoglutaric acid	12.094	145.01454	[M-H]-	C5H6O5	KPGXRSRHYNQIFN-UHFFFAOYAN	C(CC(=O)O)C(=O)C(=O)O
Lactic Acid*	6.347	89.02454	[M-H]-	C3H6O3	JVTAAEKCZFNVCJ-REOHCLBHSA-N	C[C@H](O)C(O)=O
Linolenic acid*	0.784	277.21732	[M-H]-	C18H30O2	DTOSIQBPPRVQHS-UHFFFAOYSA-N	CCC=CCC=CCC=CCCCCCCCC(=O)O
LPC 14:1*	1.611	464.2789	[M-H]-	null	null	null
Maleic acid	2.844	115.00381	[M-H]-	C4H4O4	VZCYOOQTPOCHFL-UPHRSURJBG	C(=CC(=O)O)C(=O)O
Methylmalonic acid	7.883	117.01942	[M-H]-	C4H6O4	ZIYVHBGGAOATLY-UHFFFAOYAT	CC(C(=O)O)C(=O)O
Myoinositol	9.905	179.05618	[M-H]-	C6H12O6	CDAISMWEOUEBRE-GPIVLXJGSA-N	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
N-Acetyl-aspartic acid	11.881	174.04099	[M-H]-	C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNBM	CC(=O)N[C@@H](CC(=O)O)C(=O)O
N-Acetylglutamine*	7.979	187.07274	[M-H]-	C7H12N2O4	KSMRODHGGIIXDV-YFKPBYRVBV	OC(=O)CCCCCC(O)=O
N-Acetyl-leucine	2.992	172.09821	[M-H]-	C8H15NO3	WXNXCEHXYPACJF-UHFFFAOYAT	CC(C)CC(C(=O)O)NC(=O)C
N-Acetylmethionine	3.474	190.05464	[M-H]-	C7H13NO3S	XUYPXLNMDZIRQH-UHFFFAOYAQ	CC(=O)NC(CCSC)C(=O)O
N-Acetylneuraminic acid*	10.323	308.09921	[M-H]-	C11H19NO9	SQVRNKJHWKZAKO-PFQGKNLYBI	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
NADH*	11.314	664.11688	[M-H]-	C21H29N7O14P2	BOPGDPNILDQYTO-NNYOXOHSBA	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
NADP	14.3	742.06946	[M-H]-	C21H28N7O17P3	XJLXINKUBYWONI-NNYOXOHSBN	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
Oleic acid*	0.765	281.24841	[M-H]-	C18H34O2	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	CCCCCCCC/C=CCCCCCCCC(=O)O
Orotic acid	5.663	155.00995	[M-H]-	C5H4N2O4	PXQPEWDEAKTCGB-UHFFFAOYAD	c1c([nH]c(=O)[nH]c1=O)C(=O)O
Ortophosphate*	12.511	96.96962	[M-H]-	H3O4P	NBIIXXVUZAFLBC-UHFFFAOYSA-N	OP(=O)(O)O
Palmitic acid*	0.779	255.23318	[M-H]-	C16H32O2	IPCSVZSSVZVIGE-UHFFFAOYSA-N	OC(=O)CCCCCCCCCCCCCCC
Palmitoleic acid*	0.788	253.21725	[M-H]-	C16H30O2	SECPZKHBENQXJG-FPLPWBNLSA-N	CCCCCC/C=CCCCCCCCC(=O)O
Pentadecanoic acid*	0.782	241.21764	[M-H]-	C15H30O2	WQEPLUUGTLDZJY-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(=O)O
Pentose 5-phosphate	12.056	229.01175	[M-H]-	C5H11O8P	KTVPXOYAKDPRHY-AIHAYLRMBX	C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O
Phenylpyruvic acid	1.684	163.0403	[M-H]-	C9H8O3	BTNMPGBKDVTSJY-UHFFFAOYAU	c1ccc(cc1)CC(=O)C(=O)O
Phosphoenolpyruvic acid	14.594	166.97525	[M-H]-	C3H5O6P	DTBNBXWJWCWCIK-UHFFFAOYSA-N	OC(=O)C(=C)OP(O)(O)=O
Phosphoserine	13.431	184.00208	[M-H]-	C3H8NO6P	BZQFBWGGLXLEPQ-REOHCLBHSA-N	N[C@@H](COP(O)(O)=O)C(O)=O
Pyroglutamic acid	7.557	128.0354	[M-H]-	C5H7NO3	ODHCTXKNWHHXJC-VKHMYHEABY	C1CC(=O)N[C@@H]1C(=O)O
Pyruvic acid	4.145	87.0088	[M-H]-	C3H4O3	LCTONWCANYUPML-UHFFFAOYAJ	CC(=O)C(=O)O
Ribose 5-phosphate	12.499	229.01199	[M-H]-	C5H11O8P	KTVPXOYAKDPRHY-AIHAYLRMBX	C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O
Ribose*	3.924	149.04581	[M-H]-	C5H10O5	HMFHBZSHGGEWLO-SOOFDHNKBV	C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O
Serine	10.168	104.03551	[M-H]-	C3H7NO3	MTCFGRXMJLQNBG-REOHCLBHBX	C([C@@H](C(=O)O)N)O
Sorbitol-6-phosphate*	12.866	261.03839	[M-H]-	C6H15O9P	GACTWZZMVMUKNG-SLPGGIOYSA-N	O=P(O)(O)OCC(O)C(O)C(O)C(O)CO
Stearic acid*	0.759	283.26462	[M-H]-	C18H36O2	QIQXTHQIDYTFRH-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(=O)O
Succinic acid	12	117.01943	[M-H]-	C4H6O4	KDYFGRWQOYBRFD-UHFFFAOYAC	C(CC(=O)O)C(=O)O
Threonine	9.175	118.05106	[M-H]-	C4H9NO3	AYFVYJQAPQTCCC-GBXIJSLDBG	C[C@H]([C@@H](C(=O)O)N)O
Thymidine*	1.612	241.08282	[M-H]-	C10H14N2O5	IQFYYKKMVGJFEH-XLPZGREQBQ	Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Thymine*	1.596	125.03576	[M-H]-	C5H6N2O2	RWQNBRDOKXIBIV-UHFFFAOYAL	Cc1c[nH]c(=O)[nH]c1=O
trans-Aconitic acid*	15.176	173.00917	[M-H]-	C6H6O6	GTZCVFVGUGFEME-HNQUOIGGBQ	C(/C(=CC(=O)O)/C(=O)O)C(=O)O
Tridecanoic acid*	0.815	213.18614	[M-H]-	C13H26O2	SZHOJFHSIKHZHA-UHFFFAOYSA-N	CCCCCCCCCCCCC(=O)O
Uracil*	1.711	111.02005	[M-H]-	C4H4N2O2	ISAKRJDGNUQOIC-UHFFFAOYSA-N	OC1=NC=CC(O)=N1
Ureidosuccinic acid	13.245	175.03638	[M-H]-	C5H8N2O5	HLKXYZVTANABHZ-UHFFFAOYAH	C(C(C(=O)O)NC(=O)N)C(=O)O
Uridine	2.767	243.06262	[M-H]-	C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESIBG	c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Uridine 5-diphosphate	13.229	402.99536	[M-H]-	C9H14N2O12P2	XCCTYIAWTASOJW-XVFCMESIBB	c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
Uridine diphosphate glucose	12.71	565.0481	[M-H]-	C15H24N2O17P2	HSCJRCZFDFQWRP-JZMIEXBBBU	c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Xanthine	3.804	151.02626	[M-H]-	C5H4N4O2	LRFVTYWOQMYALW-UHFFFAOYAT	c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
Xanthosine monophosphate*	14.734	363.03485	[M-H]-	C10H13N4O9P	DCTLYFZHFGENCW-UHFFFAOYSA-N	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
METABOLITES_END
#END