#METABOLOMICS WORKBENCH XiaoyangSu_20250622_143556 DATATRACK_ID:6076 STUDY_ID:ST004092 ANALYSIS_ID:AN006782 PROJECT_ID:PR002513
VERSION             	1
CREATED_ON             	June 22, 2025, 2:50 pm
#PROJECT
PR:PROJECT_TITLE                 	SLC45A4 encodes a peroxisomal putrescine transporter that promotes GABA de novo
PR:PROJECT_TITLE                 	synthesis
PR:PROJECT_TYPE                  	Cellular polar metabolomics
PR:PROJECT_SUMMARY               	Solute carriers (SLC) are membrane proteins that facilitate the transportation
PR:PROJECT_SUMMARY               	of ions and metabolites across either the plasma membrane or the membrane of
PR:PROJECT_SUMMARY               	intracellular organelles. With more than 450 human genes annotated as SLCs, many
PR:PROJECT_SUMMARY               	of them are still orphan transporters without known biochemical functions. We
PR:PROJECT_SUMMARY               	developed a metabolomic-transcriptomic association analysis, and we found that
PR:PROJECT_SUMMARY               	the expression of SLC45A4 has a strong positive correlation with the cellular
PR:PROJECT_SUMMARY               	level of γ-aminobutyric acid (GABA). Using mass spectrometry and the stable
PR:PROJECT_SUMMARY               	isotope tracing approach, we demonstrated that SLC45A4 promotes GABA de novo
PR:PROJECT_SUMMARY               	synthesis through the Arginine/Ornithine/Putrescine (AOP) pathway. SLC45A4
PR:PROJECT_SUMMARY               	functions as a putrescine transporter localized to the peroxisome membrane to
PR:PROJECT_SUMMARY               	facilitate GABA production. Taken together, our results revealed a new
PR:PROJECT_SUMMARY               	biochemical mechanism where SLC45A4 controls GABA production.
PR:INSTITUTE                     	Rutgers University
PR:DEPARTMENT                    	Department of Medicine
PR:LAST_NAME                     	Su
PR:FIRST_NAME                    	Xiaoyang
PR:ADDRESS                       	7118 Clinical Academic Building
PR:EMAIL                         	xs137@rwjms.rutgers.edu
PR:PHONE                         	7322355447
PR:FUNDING_SOURCE                	R01 GM149664
#STUDY
ST:STUDY_TITLE                   	SLC45A4 encodes a peroxisomal putrescine transporter that promotes GABA de novo
ST:STUDY_TITLE                   	synthesis
ST:STUDY_SUMMARY                 	We found that the expression of SLC45A4 has a strong positive correlation with
ST:STUDY_SUMMARY                 	the cellular level of γ-aminobutyric acid (GABA). Using mass spectrometry and
ST:STUDY_SUMMARY                 	the stable isotope tracing approach, we demonstrated that SLC45A4 promotes GABA
ST:STUDY_SUMMARY                 	de novo synthesis through the Arginine/Ornithine/Putrescine (AOP) pathway.
ST:STUDY_SUMMARY                 	SLC45A4 functions as a putrescine transporter localized to the peroxisome
ST:STUDY_SUMMARY                 	membrane to facilitate GABA production. Taken together, our results revealed a
ST:STUDY_SUMMARY                 	new biochemical mechanism where SLC45A4 controls GABA production. We fed stable
ST:STUDY_SUMMARY                 	isotope-labeled GABA (13C4-GABA) to the control and the SLC45A4 Knock Down (KD)
ST:STUDY_SUMMARY                 	A549 and H1299 cells. In both cell lines, we observed decreases in total GABA
ST:STUDY_SUMMARY                 	levels when SLC45A4 was knocked down. However, we found that the decrease in
ST:STUDY_SUMMARY                 	GABA level was mainly due to a decline in endogenous, unlabeled GABA (12C4-GABA)
ST:STUDY_SUMMARY                 	rather than a decline in the uptake of 13C4-GABA. The 13C4-GABA, which indicates
ST:STUDY_SUMMARY                 	GABA uptake, was significantly but slightly changed in A549 KD cells but not in
ST:STUDY_SUMMARY                 	H1299 KD cells. Our untargeted metabolomics analysis picked up 2,676 features
ST:STUDY_SUMMARY                 	from this dataset. The top 4 hits that are most significantly changed in the KD
ST:STUDY_SUMMARY                 	cells are all related to unlabeled GABA (the protonated ion [M+H]+, the
ST:STUDY_SUMMARY                 	protonated ion with a water loss [M+H-H2O]+, 13C isotope natural abundance ion
ST:STUDY_SUMMARY                 	[13C1-M+H]+, and 13C isotope natural abundance ion with a water loss
ST:STUDY_SUMMARY                 	[13C1-M+H-H2O]+). These results indicate that although it regulates cellular
ST:STUDY_SUMMARY                 	GABA levels, SLC45A4 does not function directly as a GABA transporter. From
ST:STUDY_SUMMARY                 	these results, we inferred that SLC45A4 is required for the de novo synthesis of
ST:STUDY_SUMMARY                 	GABA.
ST:INSTITUTE                     	Rutgers University
ST:DEPARTMENT                    	Department of Medicine
ST:LAST_NAME                     	Su
ST:FIRST_NAME                    	Xiaoyang
ST:ADDRESS                       	7118 Clinical Academic Building
ST:EMAIL                         	xs137@rwjms.rutgers.edu
ST:PHONE                         	17322355447
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_STRAIN_DETAILS           	A549, H1299
#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           	-	Cellular_A549_KO2E2_1	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO2E2_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_KO2E2_2	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO2E2_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_KO2E2_3	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO2E2_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_KO4F1_1	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO4F1_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_KO4F1_2	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO4F1_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_KO4F1_3	Sample source:Lysate | Cell line:A549 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_A549_KO4F1_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_WT1_1	Sample source:Lysate | Cell line:A549 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_A549_WT1_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_WT1_2	Sample source:Lysate | Cell line:A549 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_A549_WT1_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_WT1_3	Sample source:Lysate | Cell line:A549 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_A549_WT1_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_WT2_1	Sample source:Lysate | Cell line:A549 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_A549_WT2_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_A549_WT2_3	Sample source:Lysate | Cell line:A549 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_A549_WT2_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO3G2_1	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO3G2_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO3G2_2	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO3G2_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO3G2_3	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO3G2_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO6C1_1	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO6C1_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO6C1_2	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO6C1_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_KO6C1_3	Sample source:Lysate | Cell line:H1299 | Genotype:KO	RAW_FILE_NAME(Raw file name)=Cellular_H1299_KO6C1_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT1_1	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT1_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT1_2	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT1_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT1_3	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT1_3
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT2_1	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT2_1
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT2_2	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT2_2
SUBJECT_SAMPLE_FACTORS           	-	Cellular_H1299_WT2_3	Sample source:Lysate | Cell line:H1299 | Genotype:WT	RAW_FILE_NAME(Raw file name)=Cellular_H1299_WT2_3
#COLLECTION
CO:COLLECTION_SUMMARY            	0.5×10^6 cells in the culture were washed twice with PBS and extracted with 0.5
CO:COLLECTION_SUMMARY            	ml ice-cold 40:40:20 (methanol:acetonitrile:water) solution with 0.5% formic
CO:COLLECTION_SUMMARY            	acid. The cells were scraped off the plate followed by incubation on ice for 10
CO:COLLECTION_SUMMARY            	min, and neutralized by the addition of 25 μl 15% (m/v) NH4HCO3 solution. The
CO:COLLECTION_SUMMARY            	extracts were transferred to a 1.5 ml tube. For conditioned media metabolite
CO:COLLECTION_SUMMARY            	extraction, 5 µl of culture media was mixed with 500 µl of ice-cold 40:40:20
CO:COLLECTION_SUMMARY            	(methanol:acetonitrile:water) solution with 0.5% formic acid and neutralized by
CO:COLLECTION_SUMMARY            	the addition of 25 μl 15% (m/v) NH4HCO3 solution. The whole cell or media
CO:COLLECTION_SUMMARY            	extracts were then centrifuged at 4°C and 16,000 × g for 10 min and
CO:COLLECTION_SUMMARY            	transferred to a clean tube and stored at -80°C until analysis.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	A549 or H1299 cells were seeded in 6-well plates at the density of 2×105 / ml.
TR:TREATMENT_SUMMARY             	When the cells reached about 70% confluence, cells were transfected with siRNA
TR:TREATMENT_SUMMARY             	Transfection Reagent (Santa Cruz Biotechnology, sc-29528) according to
TR:TREATMENT_SUMMARY             	manufacturer’s instructions. siRNAs targeting human SLC45A4 (SCBT, sc-77846)
TR:TREATMENT_SUMMARY             	and non-targeting Scramble controls (SCBT, sc-37007) were obtained from SCBT and
TR:TREATMENT_SUMMARY             	re-suspended at 10 μM in RNAse free water. 4 μl siRNA (20 nM) was first mixed
TR:TREATMENT_SUMMARY             	with 100 μl Opti-MEM (Gibco, 31985070), then mixed with 4 μl siRNA
TR:TREATMENT_SUMMARY             	Transfection Reagent contained in another 100 μl Opti-MEM. The mixture was
TR:TREATMENT_SUMMARY             	incubated at room temperature for 30 min and mixed with 800 μl Opti-MEM. Cells
TR:TREATMENT_SUMMARY             	were washed once with 2 ml Opti-MEM, then covered with 1 ml siRNA mixture and
TR:TREATMENT_SUMMARY             	incubated for 6 hours at 37 °C, 5% CO2. After the incubation, 1 ml of RPMI
TR:TREATMENT_SUMMARY             	1640 media with 20% FBS and 2× Penicillin-Streptomycin were added.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The whole cell extracts were then centrifuged at 4°C and 16,000 × g for 10 min
SP:SAMPLEPREP_SUMMARY            	and transferred to a clean tube and stored at -80°C until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters XBridge BEH Amide (150 mm × 2.1 mm, 2.5um)
CH:SOLVENT_A                     	95%:5% H2O:acetonitrile with 20 mM acetic acid, 40 mM ammonium hydroxide, pH 9.4
CH:SOLVENT_B                     	0%:80% H2O:acetonitrile with 20 mM acetic acid, 40 mM ammonium hydroxide, pH 9.4
CH:FLOW_GRADIENT                 	0 min, 100% B; 3 min, 100% B; 3.2 min, 90% B; 6.2 min, 90% B; 6.5 min, 80% B;
CH:FLOW_GRADIENT                 	10.5 min, 80% B; 10.7 min, 70% B; 13.5 min, 70% B; 13.7 min, 45% B; 16 min, 45%
CH:FLOW_GRADIENT                 	B; 16.5 min, 100% B; and 22 min, 100% B
CH:FLOW_RATE                     	0.3ml/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Metabolomics Shared Resource of Rutgers Cancer Institute
AN:DETECTOR_TYPE                 	Orbitrap
AN:DATA_FORMAT                   	mzXML
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The mass spectrometry analysis was performed on Thermo Q Exactive PLUS
MS:MS_COMMENTS                   	instrument with a HESI source, which was set to a spray voltage of −2.7 kV in
MS:MS_COMMENTS                   	negative mode and 3.5 kV in positive mode. The sheath, auxiliary, and sweep gas
MS:MS_COMMENTS                   	flow rates were 40, 10, and 2 (arbitrary units), respectively. The capillary
MS:MS_COMMENTS                   	temperature was set to 300°C, and the aux gas heater was set to 360°C. The
MS:MS_COMMENTS                   	S-lens RF level was 45. The m/z scan range was set to 72 to 1000 m/z in either
MS:MS_COMMENTS                   	positive or negative ionization mode. The AGC target was set to 3e6, and the
MS:MS_COMMENTS                   	maximum IT was 200 ms. Metabolite data were obtained using the El-MAVEN software
MS:MS_COMMENTS                   	package (mass accuracy window: 5 ppm). All isotope natural abundance corrections
MS:MS_COMMENTS                   	were done using AccuCor (single-isotope labeling) or AccuCor2 (dual-isotope
MS:MS_COMMENTS                   	labeling).
MS:CAPILLARY_TEMPERATURE         	300C
MS:ION_SPRAY_VOLTAGE             	3.5kV
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Ion counts
MS_METABOLITE_DATA_START
Samples	Cellular_A549_KO2E2_1	Cellular_A549_KO2E2_2	Cellular_A549_KO2E2_3	Cellular_A549_KO4F1_1	Cellular_A549_KO4F1_2	Cellular_A549_KO4F1_3	Cellular_A549_WT1_1	Cellular_A549_WT1_2	Cellular_A549_WT1_3	Cellular_A549_WT2_1	Cellular_A549_WT2_3	Cellular_H1299_KO3G2_1	Cellular_H1299_KO3G2_2	Cellular_H1299_KO3G2_3	Cellular_H1299_KO6C1_1	Cellular_H1299_KO6C1_2	Cellular_H1299_KO6C1_3	Cellular_H1299_WT1_1	Cellular_H1299_WT1_2	Cellular_H1299_WT1_3	Cellular_H1299_WT2_1	Cellular_H1299_WT2_2	Cellular_H1299_WT2_3
Factors	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:KO	Sample source:Lysate | Cell line:A549 | Genotype:WT	Sample source:Lysate | Cell line:A549 | Genotype:WT	Sample source:Lysate | Cell line:A549 | Genotype:WT	Sample source:Lysate | Cell line:A549 | Genotype:WT	Sample source:Lysate | Cell line:A549 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:KO	Sample source:Lysate | Cell line:H1299 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:WT	Sample source:Lysate | Cell line:H1299 | Genotype:WT
3-Phosphoglycerate	1026.09	1371.47	1011.09	2938.01	4534.92	3204.57	1000.73	1422.25	2473.53	2425.86	1091.05	13966.19	24844.8	14463.28	17272.78	16445.86	19469.42	9963.61	15366.17	12133.84	18796.45	26976.01	32346.28
4-Aminobutyrate (GABA)	725731.25	762255	783777.69	1327616.88	1350255.88	1262229.5	4157552	4471555.5	4048849	2578340.25	2696408	2109874	1594634	1943937.88	1084542.62	1102084.12	1155051.88	5316402.5	4969601.5	4599708.5	5093216.5	5158085	5356568.5
Acetyl CoA	965.21	1625.87	1223.78	3771.94	4823.38	2355.6	2665.36	2774.83	0	3465.25	3860.06	10987.45	23533.2	12420.45	6077.42	6138.34	5752.57	4579.79	3276.14	5364.07	4077.33	3667.64	2426.14
Acetyl-arginine	18931.69	19181.87	16711.74	58359.96	66849.66	65985.43	19275.42	23809.86	23453.93	27937.78	23520.97	119533	76134.8	110502.19	50775.81	52678.09	59777.47	22571	29177.37	25697.49	70903.49	81392.49	73932.88
Acetylputrescine	446811.59	454258.38	435863.38	537632	501606.88	527079.44	427295.47	448571.59	425830.62	496768.25	500770.84	2414537.75	2083071.12	2127610	744654.69	729908.44	721347.56	944358.56	849040.69	720580.25	733785.69	745736.69	722208.69
Adenosine	25620.68	22944.6	32224.84	38340.15	40287.12	39331.28	32011.79	27181.62	28389.95	22450.81	21218.96	246911.2	249637.67	258207.2	185356.88	190079.62	193418.33	286111.38	267862.88	250158.2	350717.16	426074.84	406681.22
ADP	35431.22	33685.89	37213.71	69265.46	79358.35	80414.96	29337.78	39832.46	50491.03	40503.06	42085.09	161846.45	246100.73	162473.38	195874.48	209135.5	240564.77	333584.56	282962.59	284622.91	272243.34	307602.38	310142.38
AICAR (ZMP)	0	0	0	1188.69	1261.2	0	0	0	0	0	0	1749.52	0	0	34423.81	24424.1	15919.12	46767.73	113120.69	115050.62	0	0	0
AMP	30183.67	31312.2	27367.28	47389.16	51986	44726.14	41881.75	36434.38	46098.57	26036.68	26515.31	226341.83	262910.53	264529.09	260670.42	253809.31	264923.19	764747.19	652965	667665.81	606130.56	620775.56	624620.56
Arginine	2918488	3235360	3378661.25	9584405	9454305	9464695	2481636.75	2652136.25	2595452.75	4470201.5	4494625.5	22668402	19286066	20997510	13247312	13325495	13780087	6776806.5	7335816	8122797.5	17240560	20086098	19171214
Arginino-succinate	23864.55	29903.44	31411.03	96058.5	97810.19	101754.32	21513.91	20917.21	31358.49	31256.32	29966.28	292877.84	253429.3	249643.55	118453.74	115355.76	117685.16	93354.55	112342.16	140953.64	130972.37	132499.86	136407.56
Asparagine	395118.59	412335.41	428137.91	1207326	1156778.88	1235070.5	496547.12	475491.97	489679.16	660726.56	646567.06	17148630	16157957	16917098	11261037	11304733	12560952	4120367.25	5038433.5	5519248	10590174	11973812	11825884
Aspartate	176387.89	175605.56	193587	284711.41	304970.28	310452.75	156706.78	148963.3	168134.12	152627.94	166849.92	903027.31	828311.19	868427	479432.12	418927.09	438888	505171.41	437037.59	470429.91	198927.38	187223.52	193756.05
ATP	152695.23	155950.19	146004.81	423920.91	398037.09	376577.84	128341.85	204384.56	240717.11	212079.44	266631.41	1655414	2904846	1552048.12	979121.19	942025.06	1293770.88	573809.69	764251	553908.81	780795.5	1061187.38	1126912.38
Carnitine	14551639	14142296	14366248	52947428	51902820	52437660	43288252	43981964	42820676	49970996	49716684	55424192	42409408	54289088	29284062	29105798	28345264	21906862	23265350	20678274	18132162	17240034	17718292
Carnosine	30539.34	40171.2	22538.16	20497.66	22722.82	23704.18	68945.53	72260.49	77225.49	15884.67	16369	40158.96	67394.35	39378.88	29712.04	28285.62	28900.58	18999.89	21258.93	16246.75	21192.81	25415.4	21813.06
CDP	0	0	973.31	1177.31	935.23	0	0	0	1085.61	0	0	6511.78	6953.53	5493.32	10881.09	9644.15	9798.06	22555.44	25931.57	22384.72	18987.73	19704.09	19548.2
CDP-choline	5567.23	5155.35	7042.1	16268.46	15191.54	16537.34	7044.24	6538.87	5506.34	4487.25	2002.7	15956.34	19306.8	21688.07	12740.06	14085.7	11634.46	12996.77	14116.72	12813.38	14844.68	18502.53	12660.53
CDP-ethanolamine	26481.8	33956.4	33547.51	50304.12	50212.75	52911.56	12185.9	12370.71	10024.67	6353.4	5656.89	3310.42	8777.34	6586.6	2978.94	3186.2	3238.97	3063.68	2577.52	1914.39	1001.37	1524.65	1221.33
Choline	8216765.5	7567007.5	8362500.5	16228899	17056414	18479544	13344365	10858869	11267935	13547923	14048216	24676944	31311710	30008160	14043821	13153832	14920431	24287800	25355200	24646246	21361178	21890288	22610448
Citrulline	61166.11	56062.53	55880.7	110028.43	100376.74	105249.52	71153.6	77588.24	72997.89	108021.21	98937.84	2216463.75	1606025	2208829.75	747142	737731.56	808941.31	360846.91	464550.34	526785.06	1228573	1450309.38	1387092.88
CMP	6922.36	8391.35	8789.46	14194.26	12778.88	14487.76	9074.74	8284.49	7802.53	5786.85	7007.61	29530.81	28202.54	24395.17	19379.58	18630.26	20441.95	21077.63	20531.85	17670.76	16370.52	17629.62	17864.56
Creatine	12421109	13913704	13802649	25990238	28787690	28388322	15655875	16187464	16024103	19141706	25278576	9525353	18066842	11208691	61548788	60250496	63385520	17246660	19945144	22376290	39610540	42262720	39668976
Creatine phosphate	1136696.5	1170097.88	1176114.38	3044754.75	3302585.25	3241039	3819384.25	3976170.25	3940006.75	3131587.25	3198334.25	13676732	12561412	13923920	10063978	10976680	11423771	2296392.75	2664704.25	2373267	3755267.25	4086735	4226823.5
Creatinine	811976.19	832484.31	836173.06	1771460.5	1749088.12	1784928.62	1254420.12	1313685.75	1133749.12	1926569	1876895.38	4504468	4127206.75	4574557.5	5477254	5478661	6020406.5	2865656	2759648.25	2668246	4320699	4455122.5	4748845
CTP	20267.25	20024.48	17943.5	38061.92	37924.18	34093.01	13430.76	20798.01	17071.65	18857.78	25487.12	124012.04	254318.05	147850.67	79964.68	79114.59	99035.13	53665.34	66937.82	64646.92	67145.26	101795.94	99880.73
Cystathionine	5218.23	4326	3655.85	7277.1	9055.63	8743.75	3543.67	3712.67	2259.21	5429.17	3057.6	408351.12	386255.5	434896.88	104691.68	107996.12	121792.07	39724.12	37496.3	38287.7	70560.02	105594.71	92043.6
Cysteinesulfinic acid	856.72	1734.03	857.63	711.82	694.86	0	0	909.32	0	0	890.39	89708.16	122727.82	99006.65	91759.84	102024.82	107359.18	8372.67	14695.1	20145.12	58287.38	60438.28	67383.81
Cytidine	1268.77	858.76	0	1390.86	2130.78	1406.78	0	1085.51	0	837.22	1071.75	894531.5	983150.5	955083.19	463819.34	479076.09	541686.5	614150.44	733238.81	649578.75	1128043.62	1270922.12	1214478.38
Cytosine	33463.82	17498.92	18676.73	56379.77	44020.25	37323.43	31275.47	10497.93	9542.07	35176.12	17487.38	1432751.62	1616156	1703183	460303.97	423716.59	362637.16	1757635	1805302.38	1671308.38	1359077	1110192.12	1280210
Dihydroxyacetone phosphate	9950.15	10477.05	12057.67	17779.85	17251.93	17487.14	15205.19	17259.73	15914.33	9931.68	9508.08	25041.95	31209.56	26926.15	13823.36	13460.23	15094.06	7355.24	7078.19	4295.37	15202.11	14342.27	14690.91
Dimethyl-arginine	19281.23	22995.02	21739.24	63713.92	73442.62	76102.13	27212.53	30446.8	23328.04	33334.31	39989.34	620550.75	483936.47	664713	255901.14	281340.12	294992.09	97570.8	145016.42	147611	398304.91	418156.59	441623.09
Fructose 1 6-bisphosphate	12679.99	10244.43	9821.01	9798.11	10579.2	12713.15	9794.5	12472.37	9895.43	4621.66	5806.85	36806.34	44234.22	39195.03	24364.66	23229.76	24692.38	16644.58	22660.94	15939.97	23687.07	36017.41	40539.32
GDP	1765.33	2024.59	1650.07	4042.28	2332.71	3722.01	2339.53	1659.36	2323.1	1937.9	1807.73	13726.88	15472.55	13190.83	12877.89	12312.52	12469.95	15134.38	16751.94	15075.52	14472.82	16860.54	18127.01
Glucosamine 6-phosphate	10634.25	13218.83	12478.6	30389.47	29072.83	33410.52	18259.65	21349.14	23223.12	15868.5	14974.74	5866.64	5227.52	5543.71	2923.87	841.49	1961.09	1064.13	1008.36	0	1247.21	842.28	970.21
Glucose 6-phosphate	13473.26	10133.69	12561.57	23383.96	21018.79	22341.01	15623.5	15738.19	18500.28	14833.07	13360.09	68853.91	68120.59	72658.02	43117.37	48659.89	48346.28	37005.69	34442.15	33950.35	41212.77	46879.23	45879.78
Glutamate	15529243	17181982	17681496	33679176	33233802	35271112	24309160	25690346	25302808	25457462	27650080	79036888	76674320	77953824	73132888	68178800	73566536	68776768	67891656	62641516	51191060	51533484	50105292
Glutamine	4400064.5	3841006.25	4483867.5	9389339	9630881	10290139	6142690	5427482	6076107.5	4408214	4204609.5	3183013.25	1474859.5	2898617	2860536.75	1761271	1446006.88	19689734	16296369	17471276	690232.81	517135.88	540594.75
Glutathione	9255519	10535658	10413592	16363587	16139992	16667941	14301732	18297750	15466624	13393945	17354694	24678088	22019492	22821664	25812518	26251498	28751958	17881878	14635040	14314824	17068558	17593690	18630512
Glutathione Disulfide	41497.38	31281.07	38530.13	48323.05	46118.06	50911.73	55480.14	59291.61	48847.16	48794.64	53099.71	55340.48	51737.72	62724.16	71935.84	67294.98	64315.46	60846.08	50998.42	42409.99	48410.49	49513.12	55448.22
Glyceraldehyde-3-phosphate	14475.67	17375.69	14852.73	24035.57	21718.19	28002.1	18729.69	20923.04	20321.99	17511.44	20000.65	21624.4	27184.61	20855.76	35200.88	32767.11	38548.5	19787.55	21113.53	18780	31658.08	33459.88	33334.89
Glycerol 3-phosphate	12820.28	15201.03	14434.46	57460.6	69219.49	53535.89	18514.72	29418.42	21410.26	43489.43	53814.96	57637.1	48100.11	65887.68	59857.16	59794.29	62324.08	34641.05	34446.11	38147.68	58241.38	58460.45	59304.35
Glycerophosphocholine	347239.09	363108.41	372649.59	423475.09	401721.91	413686.41	57480.56	49756.61	43258.2	110867.4	109026.71	46982080	41597332	51268148	37620260	35746656	43532512	12595472	14201785	14597255	23763018	27056818	26873806
GMP	1713.33	1531.98	2045.94	2669.57	1422.38	1536.58	1463.35	1390.92	1651.53	1295.52	1293.02	10959.74	8841.23	8586.84	8062	9549.96	11802.43	23601.55	26246.49	19601.12	18973.36	20713.63	16772.69
GTP	11371.19	7069.87	9378.1	16900.29	16426.71	18863.3	7709.99	10950.56	11203.55	9619.34	12896.22	51712.2	120976.91	67776.95	42042.46	41562.11	48385.98	21291.58	28824.71	23850.4	25646.26	40637.9	36917.87
Guanine	56723.69	13530.51	9627.41	100631.19	48046.07	36493.49	36819.54	11693.48	7733.75	61394.73	11141	919239.31	1313645.62	1079725.5	384915.59	312920.34	310467.47	1059861	874604.25	593889.06	783882.94	853689.31	855070.81
Guanosine	0	0	0	1186.3	953.98	1148.29	0	0	0	0	0	255376.45	300745.34	208473.83	185713.38	185500.25	214353.5	271253.75	311430.34	259810.11	414186.25	477961.09	454309.75
Homoarginine	4352.76	5265.66	5576.62	14232.13	15527.88	15138.71	3043.72	3361.55	3324.07	6269.66	6786.27	87346.48	65936.48	89739.55	30906.93	33821.74	37494.29	14821.87	17689.24	21349.99	52085.77	64062.91	53678.17
Hypotaurine	704258.5	794836.19	739361.94	1065035.12	1168457.5	1166585.75	1021090.5	1026465.31	926017.19	840041.94	975864.81	2981350.25	2447811	2886465	1777290	1852940.88	2046284.38	1133962	1143889	1145795.88	1847866.38	1982964.62	1949960.12
Hypoxanthine	24460.26	17931.28	16589.48	27202.3	31072.13	27988.53	15090.06	12786.39	9908.11	12606.38	8805.57	1077663.38	1263976.75	1214714.5	308441.12	271306.59	239897.17	1574285.38	1558128.5	1288019.88	999601	891326.94	1028935.25
Indole-3-acetate	31929.62	24506.88	24337.94	14827.48	20716.53	23781.75	19088.49	15153.54	10074.77	16511.39	14117.31	65493.52	81014.44	64762.12	55153.08	61528.44	67653.96	70589.37	45346.51	58667.22	64220.75	56027.91	68808.43
Inosine	1376.55	1737.12	1471.29	6629.09	5785.18	5730.95	1311.42	974.51	1413.23	1535.3	1110.87	169829.23	147360.89	138544.92	120385.59	113747.91	134237.39	133221.16	160084.31	138726.81	158353.58	198394.88	187216.67
Isoleucine	1601196.62	1575730.5	1720641.12	3343212.75	3326612.75	3526897.25	2095570.62	2125344	2059224.5	2668765.75	2547715	16868678	11671144	15063805	12281896	12256140	13206761	7701278.5	9345265	9673503	18012286	19576072	20012066
Lauroyl-Carnitine	109682.1	127074.71	104547	73752.97	73076.62	87793.31	145735.62	157923.92	161888	68255.34	80397.24	45796.54	44267.11	59077	65240.27	69290.13	75317.51	38852.92	37200.59	48031.11	76281.19	71592.84	68882.8
Leucine	1111654.12	1101293.38	1170073.12	2405037.25	2401299	2539176	1395052	1411601	1341909.12	1735416	1741648	7924964.5	8336488.5	8827036	6742208	6729697.5	7398245.5	4351968.5	5197897.5	5310880.5	9048361	10100791	10074471
Lysine	73459.04	66914.93	74170.63	174817.52	184998.08	182968.69	56589.71	64957.03	54812.75	73690.71	65081.3	112410.03	153549.14	131593.38	126764.28	126081.03	134193.33	114954.84	119587.98	111108.95	185137.31	176989.17	180214.33
Methionine	300574.97	293266.03	310722.5	688423.75	680326.31	723329.56	358673.66	324720.91	339625.84	410919.09	401702.5	2345348.75	2065843.12	2113439.5	1734031.12	1605984.5	1763847	1454852.5	1603657.62	1712021.62	2303858.75	2482884.75	2537368.75
Methylnicotinamide	7652110.5	8347174.5	8375170.5	2283745.75	2411477	2360361.25	13789113	13078835	10657526	3197757.75	3165546.25	117936.15	88383.1	103126.88	109735.6	99527.63	106770.96	602596.44	700422.69	660052.5	2020351.38	2293974.25	2115213
N-Acetyl-glutamate	112462.25	118927.09	120827.44	193532.27	193381.48	182709.88	97392.35	115439.27	94350.69	164510.22	172193.8	380434.16	347611.75	333283.75	465642.5	485766.97	480233.5	184142.62	206305.55	195586.69	299219.34	302227.59	291206.94
N-acetyl-L-ornithine	26187.73	28083.19	28653.1	56578.98	52157.09	59917.56	33165.09	31941.38	35415.22	41053.78	41199.98	667738.81	609878.81	643891.06	230124.48	239098.8	256824.58	116027.91	151053.83	172332.97	390018	458140.75	433843.66
NAD	482440.12	575066.44	571837.94	644050.19	634648.75	707975.81	614877.56	658576.31	646709.25	526591.56	555900.69	2310868.25	2268125.25	2221167	1583381.5	1409947.5	1890819.5	1181784.38	1419794.88	1187885.62	1594158.38	1774091.88	1968641.62
NADH	0	0	0	1202.07	2027.28	2837.51	0	0	0	0	1265.7	2501.47	0	2802.53	17798.65	20937.61	22535.92	3764.64	5603.23	2540.85	20849.16	22498.46	23383.91
NADPH	1828.01	1678.78	5424.99	20641.58	20425.89	19313	1945.64	6670.97	8969.01	16553.56	21651.03	8150.88	7173.53	7672.49	14212.12	13614.01	16411.08	3586.73	4430.82	2911.88	14215.01	14392.92	17091.6
N-carbamoyl-aspartate	10202.88	16654.68	11489	18352.55	17505.13	16509.04	8537.91	12309.73	8677.62	18691.97	17487.49	18282.18	44074.23	22802.41	65888.21	50913.14	52611.05	56356.64	80403.47	57942.43	58718.39	55783.04	51920.61
O-Phosphorylethanolamine	750834.56	714458.69	627840.5	1110320.25	1073905.5	1040252.31	115814.44	146071.17	117685.28	63076.16	26319.11	84633.12	142537.69	111337.53	15267.91	12889.17	13835.59	30950.42	18992.84	15680.3	20321.44	16512.56	12809.2
Ophthalmate	2522.65	5503.51	4102.17	17539.75	21399.8	22084.94	13997.14	9862.78	12989.66	16931.71	14934.8	55920.64	38513.12	59548.78	32044.45	33350.64	36323.01	21006.31	20047.94	22188.43	25644.69	31470.13	29644.69
Ornithine	149893.64	123160.16	123229.37	74896.38	73333.55	79497.82	99552.62	105765.65	111658.5	58857.75	57937.07	942806.31	843487.25	962738.81	213204.67	190120.2	212186.45	358602.5	393361.41	406633.25	360510.91	391703.22	385067.03
Palmitoyl-Carnitine	217086.11	249880.25	314711.25	87376.26	92612.46	82168.93	86357.14	122715.25	128810.66	39100.77	42496.22	97603.57	158763.61	117968.69	308534.28	294541.09	335143.38	256134.8	304410.47	306631.25	390867.25	477342	371426.88
Phenylalanine	663635.31	654856.81	718971.5	1979788	2028278	2148836.75	856865.5	824584.94	826290.31	1145568.62	1134631.12	2154515.5	2582085.25	2352570.25	2836182.25	2696899	2905630.25	2077109.62	2314082.25	2259127	3690757.75	4097842.25	4046089.75
Phosphocholine	13443732	14616769	14698181	12398749	12389037	12511005	22049832	26764560	24767440	25140410	25899238	5622591.5	10486565	6315130.5	6252138.5	5789938.5	6520030.5	6789020	5331950.5	3919416.25	1197699.88	831657.31	969911.31
Phosphoenolpyruvate	3898.5	3053.08	4479.66	6023.71	5265.02	7172.74	5337.61	4049.78	6150.64	4614.78	4114	21593.35	29711.1	25184.52	21283.88	21326.83	24416.3	20661.17	22133.38	22834.74	28464.67	35501.36	36573.09
Proline	6137005.5	6301192	6658338.5	19180726	18487086	19656384	8986247	9273280	8976418	15530192	15779744	124999488	113169656	123155072	90365144	87769696	98000104	51251500	59464236	61052068	103291912	106610920	109544928
Pyridoxal	149749.77	97865.59	96306.21	236535.17	175282.44	186380.73	296045.28	187455.64	148639.62	324683.22	272432.97	609584.56	520161.03	813972.5	525080.19	489825.75	559842.94	348018.72	356371.12	414702.84	582396.44	696200.31	618245.25
Pyridoxine	203191.27	186502.45	200718.38	142441.36	149317.25	161198.7	343981.69	336270.97	293259.75	191402.08	172398.08	1093027.62	1161258.12	1125096	918988.5	896261.5	969248	1077201.12	1002906.94	921078	996567	972582.81	1061985.62
S-Adenosyl-homocysteine	8602.36	7038.29	6611.9	9726.67	8477.57	11437.23	6316.33	8263.39	5216.06	5833.6	5151.45	98813.62	95727.96	96211.23	47062.81	50099.75	48393.22	25780.48	26837.79	30933.58	56240.47	58115.18	59445.32
S-Adenosylmethionine	43533.58	50658.98	41565.5	74049.21	76940.62	81558.04	42368.01	58105.09	62257	74428.88	82080.2	112908.68	149519.62	124750.34	82708.21	83532.65	86882.99	68353.84	79007.15	74059.68	68559.72	74404.1	76676.55
Serine	193061.42	164238.02	183572.27	335422.97	344603.5	364122.41	147942.95	135503.98	132721.55	101225.16	100935.74	622329.25	510095.5	621311.25	206428.52	210750.94	230716.94	128499.18	108500.31	107262.46	193827.48	223650.45	211094.52
Thiamine	74481.09	71424.82	69999.46	78399.26	72665.41	72086.07	181836.67	196701.69	158139.12	83710.63	66261.8	692919.75	642069.06	663513.44	384499.34	354918.03	386223.34	714150.69	771129.06	680820.94	1147188.38	1196465.62	1173639.12
Threonine	243106.95	243971.73	257887.42	645440.62	644455.75	694301.69	249818.55	241550	245438.3	308060.25	282365.47	2332762.25	2412803.75	2536171.5	2393302.25	2414114.25	2526076.25	1370278.62	1526842.62	1553508.38	1919445.62	2120777.75	2096716.62
Trimethylglycine (Betaine)	9681809	10273771	11874533	17742502	19529414	18293856	16187453	14614984	11515127	16325839	15534053	81808128	63617340	79264280	42565244	40891868	45161280	40999796	47900748	44868144	77775712	84427160	82984168
Tryptophan	145361.02	125414.26	149156.69	372838.03	352935.75	387036.84	163520.89	153060.42	153263.8	231693.31	219133.44	495455.16	565279.94	513090.34	395056.41	400699.75	419437.5	381593.16	416810.09	437809.25	539317.81	612805.62	644713.12
Tyrosine	299562.62	295132	310539.22	883064	826657.69	936537.75	403991.59	379883.03	375711.75	524023.16	496634.59	3060412.25	2763896.75	2797178.75	1648066.12	1558507.62	1775416.12	1079695.75	1179317.62	1307801.5	2564025.5	2910040	2865497.75
UDP	63502.07	63122.52	57921.12	94573.51	91683.96	93370.91	55304.69	58302	74703.7	70965.02	70663.04	57282.67	68184.03	46598.58	61250.62	56574.61	57893.27	33874.8	40116.22	32767.28	46788.3	45286.76	55411.46
UDP-Glucose	9338.42	9698.8	10321.61	16787.76	17709.41	15982.83	12662.77	20089.75	16178.13	14321.33	14562.36	29407.64	42855.38	35347.11	19298.47	19341.4	23901.25	20795.03	24656.62	18924.88	31831.73	32510.1	40598.74
UDP-N-acetylglucosamine	247865.5	280718.81	286179.34	479294.75	514783.78	488218.84	275432.62	340857.78	322133.62	388820.78	472207.38	2518896.75	2147640	2193457.25	1543561.38	1644537	1870030	1061369.12	1503685.62	1069179.88	1621281.12	1744854.38	1649601
UMP	3364.86	3912.5	4673	4389.96	4112.39	5775.06	1611.51	1638.48	3776.46	3764.18	3841.48	9892	11827.38	11860.95	18467.38	14848.84	17488.79	97206.12	74624.68	73833.35	72233	70656.12	67118.43
UTP	35267.91	27605.4	27217.87	62994.7	67457.71	59602.54	27190.04	34085.99	43689.41	41854.96	46357.22	309833	691499.44	320622.69	178750.06	183648.23	208940.33	98861.34	124797.91	104656.52	168197.8	262797.47	250234.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	medMz	medRt
3-Phosphoglycerate	187.000107	10.855
4-Aminobutyrate (GABA)	104.07103	7.91
Acetyl CoA	810.131531	9.335
Acetyl-arginine	217.129593	7.436
Acetylputrescine	131.117981	5.771
Adenosine	268.103912	2.815
ADP	428.036499	10.554
AICAR (ZMP)	339.069824	9.744
AMP	348.070282	9.658
Arginine	175.119034	12.357
Arginino-succinate	291.129913	11.115
Asparagine	133.060867	8.182
Aspartate	134.044891	9.164
ATP	508.00296	11.62
Carnitine	162.112473	7.028
Carnosine	227.113922	9.334
CDP	404.02533	11.571
CDP-choline	489.114349	10.046
CDP-ethanolamine	447.067017	10.132
Choline	104.107399	5.286
Citrulline	176.103043	8.46
CMP	324.05896	9.977
Creatine	132.076782	6.798
Creatine phosphate	212.043091	10.007
Creatinine	114.06649	2.942
CTP	483.99173	12.865
Cystathionine	223.075089	11.176
Cysteinesulfinic acid	154.017059	8.47
Cytidine	244.092926	4.207
Cytosine	112.050827	3.311
Dihydroxyacetone phosphate	171.00531	9.684
Dimethyl-arginine	203.150452	10.497
Fructose 1 6-bisphosphate	341.003357	13.373
GDP	444.031433	12.095
Glucosamine 6-phosphate	260.052826	10.398
Glucose 6-phosphate	261.037079	11.012
Glutamate	148.06044	8.806
Glutamine	147.076447	7.784
Glutathione	308.090973	8.928
Glutathione Disulfide	613.158752	12.815
Glyceraldehyde-3-phosphate	171.005325	10.278
Glycerol 3-phosphate	173.021057	9.678
Glycerophosphocholine	258.110107	8.259
GMP	364.064819	10.666
GTP	523.997864	13.135
Guanine	152.056702	3.558
Guanosine	284.098785	4.447
Homoarginine	189.134964	11.845
Hypotaurine	110.027351	6.804
Hypoxanthine	137.045883	2.951
Indole-3-acetate	176.070679	2.044
Inosine	269.088013	3.646
Isoleucine	132.10202	4.742
Lauroyl-Carnitine	344.279327	2.045
Leucine	132.10202	4.197
Lysine	147.112808	12.765
Methionine	150.058395	4.913
Methylnicotinamide	137.070969	5.509
N-Acetyl-glutamate	190.071075	8.649
N-acetyl-L-ornithine	175.107895	7.804
NAD	664.115845	9.795
NADH	666.131226	8.887
NADPH	746.097107	11.159
N-carbamoyl-aspartate	177.050827	9.419
O-Phosphorylethanolamine	142.026382	11.021
Ophthalmate	290.134338	8.85
Ornithine	133.097214	13.76
Palmitoyl-Carnitine	400.341644	1.355
Phenylalanine	166.086319	3.972
Phosphocholine	184.073318	12.281
Phosphoenolpyruvate	168.989731	10.399
Proline	116.070847	5.874
Pyridoxal	168.065567	2.675
Pyridoxine	170.081161	2.342
S-Adenosyl-homocysteine	385.129883	8.138
S-Adenosylmethionine	399.14444	13.898
Serine	106.050278	8.078
Thiamine	265.111633	6.016
Threonine	120.065849	7.256
Trimethylglycine (Betaine)	118.086479	5.087
Tryptophan	205.096985	3.93
Tyrosine	182.08136	5.503
UDP	405.009277	11.119
UDP-Glucose	567.062073	9.988
UDP-N-acetylglucosamine	608.088623	9.684
UMP	325.043091	9.878
UTP	484.975555	12.05
METABOLITES_END
#END