#METABOLOMICS WORKBENCH gunjan27_20250527_170949 DATATRACK_ID:5950 STUDY_ID:ST003951 ANALYSIS_ID:AN006494 PROJECT_ID:PR002475
VERSION             	1
CREATED_ON             	June 6, 2025, 4:09 pm
#PROJECT
PR:PROJECT_TITLE                 	IGF2BP3 redirects glycolytic flux to promote one-carbon metabolism and RNA
PR:PROJECT_TITLE                 	methylation
PR:PROJECT_SUMMARY               	Targeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) was carried
PR:PROJECT_SUMMARY               	out on human B-ALL leukemic cell line SEM after inhibiting IGF2BP3.
PR:INSTITUTE                     	University of California, Los Angeles
PR:LAST_NAME                     	Rao
PR:FIRST_NAME                    	Dinesh S
PR:ADDRESS                       	12-272, Factor Building, 650 Charles E Young Drive, UCLA, USA 90095
PR:EMAIL                         	gunjansharma@mednet.ucla.edu
PR:PHONE                         	3108252548
#STUDY
ST:STUDY_TITLE                   	Effect of IGF2BP3 inhibition on the cellular metabolism of B-Acute Lymphoblastic
ST:STUDY_TITLE                   	Leukemia
ST:STUDY_SUMMARY                 	The interplay of RNA modifications – deposited by “writers”, removed by
ST:STUDY_SUMMARY                 	“erasers” and identified by RNA binding proteins known as “readers” –
ST:STUDY_SUMMARY                 	forms the basis of the epitranscriptomic gene regulation hypothesis. Recent
ST:STUDY_SUMMARY                 	studies have identified the oncofetal RNA-binding protein IGF2BP3 as a
ST:STUDY_SUMMARY                 	“reader” of the N6-methyladenosine (m6A) modification and crucial for
ST:STUDY_SUMMARY                 	regulating gene expression. Here, we report the novel finding that the
ST:STUDY_SUMMARY                 	“reader” IGF2BP3 changes cellular metabolism, resulting in an altered
ST:STUDY_SUMMARY                 	ability of the “writers” to modify the epitranscriptome. Specifically,
ST:STUDY_SUMMARY                 	inhibition of IGF2BP3 caused a reduction in glycolytic flux and one-carbon
ST:STUDY_SUMMARY                 	metabolism, leading to decreased production of S-adenosyl methionine, a key
ST:STUDY_SUMMARY                 	substrate for methylation reactions within the cell. Here we studied the
ST:STUDY_SUMMARY                 	efficacy of our recently developed small molecule inhibitor, I3IN002 against
ST:STUDY_SUMMARY                 	IGF2BP3 using 13C6 glucose labelling in a B-ALL cell line, SEM (DMSO vs
ST:STUDY_SUMMARY                 	I3IN002), to study if it could recapitulate the metabolic changes mediated by
ST:STUDY_SUMMARY                 	the genetic inhibition of IGF2BP3.
ST:INSTITUTE                     	University of California, Los Angeles
ST:LAST_NAME                     	Rao
ST:FIRST_NAME                    	Dinesh S
ST:ADDRESS                       	12-272, Factor Building, 650 Charles E Young Drive, UCLA, USA 90095
ST:EMAIL                         	gunjansharma@mednet.ucla.edu
ST:PHONE                         	3108252548
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	WT_Ctrl	Ctrl#1	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	RAW_FILE_NAME=Ctrl#1.mzXML
SUBJECT_SAMPLE_FACTORS           	WT_Ctrl	Ctrl#2	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	RAW_FILE_NAME=Ctrl#2.mzXML
SUBJECT_SAMPLE_FACTORS           	WT_Ctrl	Ctrl#3	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	RAW_FILE_NAME=Ctrl#3.mzXML
SUBJECT_SAMPLE_FACTORS           	WT_I3IN002	I3IN002#1	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002	RAW_FILE_NAME=I3IN002#1.mzXML
SUBJECT_SAMPLE_FACTORS           	WT_I3IN002	I3IN002#2	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002	RAW_FILE_NAME=I3IN002#2.mzXML
SUBJECT_SAMPLE_FACTORS           	WT_I3IN002	I3IN002#3	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002	RAW_FILE_NAME=I3IN002#3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	B-ALL leukemic cell line established from the peripheral blood of a 5-year-old
CO:COLLECTION_SUMMARY            	girl at relapse of acute lymphoblastic leukemia (ALL) in 1990; reported to carry
CO:COLLECTION_SUMMARY            	the t(4;11) KMT2A-AFF1 (MLL-AFF1; MLL-AF4).
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells from the control (DMSO) and IGF2BP3 inhibitor treatment (I3IN002) groups
TR:TREATMENT_SUMMARY             	were plated in triplicates and cultured in their regular culture medium without
TR:TREATMENT_SUMMARY             	glucose but supplemented with 13C6 Glucose (10 mM, Cambridge Isotope
TR:TREATMENT_SUMMARY             	Laboratories, Inc.) for 24 hours prior to metabolite extraction.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	5e6 cells were collected, rinsed with PBS, and immediately extracted in 1 mL
SP:SAMPLEPREP_SUMMARY            	ice-cold 80% methanol (Optima* LC/MS, Fisher Scientific). As an internal
SP:SAMPLEPREP_SUMMARY            	standard, 1 µM norvaline (Sigma-Aldrich) was added to each sample. Samples were
SP:SAMPLEPREP_SUMMARY            	then vortexed every 5 min, three times and clarified at top speed for 5 min at
SP:SAMPLEPREP_SUMMARY            	4°C. The supernatant was transferred to a new microcentrifuge tube and dried
SP:SAMPLEPREP_SUMMARY            	overnight using a refrigerated CentriVap vacuum concentrator (LabConco).
SP:SAMPLEPREP_SUMMARY            	Extracted metabolite samples were stored at -80°C. The insoluble pellets were
SP:SAMPLEPREP_SUMMARY            	resuspended in 0.5 M NaOH for protein estimation. Dried metabolites were
SP:SAMPLEPREP_SUMMARY            	resuspended in 100 µl 50% ACN:water and 5 µL was loaded onto a Luna 3µm NH2
SP:SAMPLEPREP_SUMMARY            	100A (150 × 2.0 mm) column (Phenomenex).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Dried metabolites were resuspended in 100 µl 50% ACN:water and 5 µL was loaded
CH:CHROMATOGRAPHY_SUMMARY        	onto Phenomenex Synergi Hydro RP 100A (100 x 2 mm) column. The chromatographic
CH:CHROMATOGRAPHY_SUMMARY        	separation was performed on a Vanquish Flex (Thermo Scientific) with mobile
CH:CHROMATOGRAPHY_SUMMARY        	phases A (5 mM NH4AcO pH 9.9) and B (ACN) and a flow rate of 200 μL/min. A
CH:CHROMATOGRAPHY_SUMMARY        	linear gradient from 15% A to 95% A over 18 min was followed by 7 min isocratic
CH:CHROMATOGRAPHY_SUMMARY        	flow at 95% A and re-equilibration to 15% A.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Synergi Hydro RP 100 A (100 x 2mm,2.5um)
CH:SOLVENT_A                     	100% Water; 5 mM Ammonium acetate (pH 9.9)
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	A linear gradient from 15% A to 95% A over 18 min was followed by 7 min
CH:FLOW_GRADIENT                 	isocratic flow at 95% A and re-equilibration to 15% A
CH:FLOW_RATE                     	0.2 mL/min
CH:COLUMN_TEMPERATURE            	27ºC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolites were detected with a Thermo Scientific Q Exactive mass spectrometer
MS:MS_COMMENTS                   	run with polarity switching in full scan mode with an m/z range of 70-975 and
MS:MS_COMMENTS                   	70.000 resolution.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	Ctrl#1	Ctrl#2	Ctrl#3	I3IN002#1	I3IN002#2	I3IN002#3
Factors	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	Sample source:Human B-ALL cell line | Genotype:WT | Treatment:DMSO	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002	Sample source:Human B-ALL cell line | Genotype:IGF2BP3 inhibitor | Treatment:I3IN002
2-HG C12 PARENT	1329112.13	1361534.38	1104830.38	886050.75	881957.25	896632.69
2-HG C13-label-1	102853.41	88886.56	78461.63	55201.55	51821.13	53782.11
2-HG C13-label-2	106650.48	94932.63	65201.44	53755.97	28680.12	28781.71
2-HG C13-label-3	56629.95	46045.29	15149.06	13189.67	21405.05	22968.86
2-HG C13-label-4	82243.82	49628.23	38334.02	47226.84	19072.73	9657.24
2-Oxoadipate C12 PARENT	113987.54	113906.41	99912.91	90821.16	104076.57	83168.76
2-Oxosuccinamate C12 PARENT	7052.61	15364.66	5298.75	22191.7	11320.42	7385.5
3-Phosphoglycerate C12 PARENT	7761.5	9927.87	8935.2	7111.61	7885.09	8680.88
3-Phosphoglycerate C13-label-3	652850.75	571800.06	967958.75	221521.61	150865.38	388661.66
4-Hydroxyphenyllactate C12 PARENT	5287327	3350200	2906176.75	1327625.88	806955	809936.94
4-Hydroxyphenyllactate C13-label-1	458558.47	374165.84	295360.28	97491.3	63649.11	104044.81
5-Oxoproline C12 PARENT	1538465.63	744249.75	796406.81	1291655.88	1234901.38	1066057.88
5-Oxoproline C13-label-1	109025.16	55277.33	36151.04	116912.4	61619.56	77292.84
5-Oxoproline C13-label-2	133810.67	66488.51	88435.52	127362.9	80232.94	64160.5
5-Oxoproline C13-label-3	72770.73	52044.04	34583.51	96196.55	40761.59	27671.85
5-Oxoproline C13-label-4	83163.02	42625.77	52075.42	85937.41	31771.5	43508.16
5-Oxoproline C13-label-5	55834.47	15637.37	7284.92	32693.24	8701.5	7713.94
6-Phosphogluconate C12 PARENT	9014.2	0	7870.53	0	0	0
6-Phosphogluconate C13-label-5	46491.86	58754.97	108171.88	0	7360.05	14485.75
6-Phosphogluconate C13-label-6	107023.88	58322.92	164621.19	30226.95	9440.34	42030.3
ADP C12 PARENT	1938081.88	1102029.38	1731731.88	716172.31	399632.5	647607.31
ADP C13-label-1	167819.14	126823.72	188998.89	60677.72	40924.81	69038.85
ADP C13-label-2	73760.99	29778.88	57255.55	11925.85	20210.42	12768.22
ADP C13-label-3	75549.07	36659.03	58950.28	29799.99	8926.88	14034.64
ADP C13-label-4	95310.47	64930.68	108607.54	47109.27	37600.44	59383.11
ADP C13-label-5	2495256.25	1516980.63	2429136.75	1114916.75	606908.94	955329.06
ADP C13-label-6	183743.42	126720.15	187102.67	50922.89	37657.98	49312.16
ADP C13-label-7	70677.37	29353.28	62772.5	0	0	8678.57
AMP C12 PARENT	1834775.5	1098968.38	1547201.5	1804886.13	799433.25	1123905.5
AMP C13-label-1	179689.02	103075.93	137697.38	221000.8	81189.31	89895.38
AMP C13-label-2	46984.28	18362.5	36361.07	16436.03	0	0
AMP C13-label-3	81015.05	21865.46	20416.24	65975.91	50938.79	23611.2
AMP C13-label-4	104207.75	36842.75	100066.47	137570.7	49284.99	61742.71
AMP C13-label-5	2476958.75	1462006.38	2202540.25	2628453.75	1183395.75	1679943.38
AMP C13-label-6	182804.02	117649.93	171547.33	172973.48	77834.27	80095.26
AMP C13-label-7	27405.99	15337.26	13337.41	0	0	8771.01
ATP C12 PARENT	667500.69	376342	481626.66	223130.2	79662.19	99287.66
ATP C13-label-1	79099.41	18351.75	25749.34	11259.85	0	0
ATP C13-label-5	890291.69	490162.22	592897.31	313075.91	90283.59	172408.47
ATP C13-label-6	94540.21	52055.19	75401.99	9964.42	0	0
Asparagine C12 PARENT	328438.22	161636.56	187427.45	338248.13	199206	164100.94
Asparagine C13-label-3	9318.99	0	0	29426.39	7893.92	11766.68
Aspartate C12 PARENT	624304.25	418087.09	258841.2	365719.38	243346.95	218700.39
Aspartate C13-label-1	249908.33	164592.88	67988.52	52618.43	41519.46	30881.58
Aspartate C13-label-2	517153.13	381804.03	179849.61	147524.36	103352.55	99444.16
Aspartate C13-label-3	526081.56	325568.09	181983.13	251085.31	157883.45	140372.41
Aspartate C13-label-4	386742.91	311294.16	120537.69	88431.06	65322.89	58505.11
Aspartate Std	2667231.75	2844356	2502305.25	1922105.38	2496265.75	2310408
CDP C12 PARENT	195257.36	101091.44	197790.64	268376.34	113454.13	125659.99
CDP C13-label-1	12019.63	11450.25	28977.83	12287.04	0	7421.61
CDP C13-label-5	41108.11	10220.34	41042.28	19217.81	7392.47	6446.94
CDP C13-label-7	18732.42	7473.46	18096.77	0	0	0
CDP-ethanolamine C12 PARENT	521435.38	320828	318623.41	393084.91	166574.67	170119.3
CDP-ethanolamine C13-label-1	65900.51	35064.67	41626.26	37852.26	14398.75	28175.66
CDP-ethanolamine C13-label-5	124551.79	82917.46	76719.92	44063.64	25161.41	5510.84
CDP-ethanolamine C13-label-6	31828.97	14750.29	19708.5	5436.84	0	0
CDP-ethanolamine C13-label-7	68961.72	22989.46	30619.65	6362.09	5320.24	0
CDP-ethanolamine C13-label-8	24018.67	14774.96	7108.15	5517.04	0	0
CMP C12 PARENT	297274.66	149182.23	222822.69	487559.47	192752.3	300750.28
CMP C13-label-1	14925.41	8648.81	33133.13	41392.65	0	12323.62
CMP C13-label-5	44747.25	45509.29	42818.89	42921.36	11463.55	25770.78
CTP C12 PARENT	99927.9	56710.36	73035.71	30459.99	8160.52	14503.04
Citrate C12 PARENT	661608.13	467849.78	538347.63	725959.69	713234	750310.25
Citrate C13-label-1	256123.45	139467.77	150837.02	122124.44	110992.72	99606.6
Citrate C13-label-2	1046170.06	650294.31	610962.44	720092.94	436846.88	506428.75
Citrate C13-label-3	750360.81	482025.75	471751.84	369758.88	244184.39	291087.13
Citrate C13-label-4	1156921.5	723970.5	722092.81	500916.75	362643.53	360651.75
Citrate C13-label-5	799753.44	489531.84	460177	412764.84	224677.17	270378.44
Citrate C13-label-6	505848.91	336389.13	310180.22	168629.27	95546.38	97401.21
Dihydroxyacetone-phosphate C12 PARENT	0	0	0	0	11532.6	9872.91
Dihydroxyacetone-phosphate C13-label-2	77114.03	19467.21	38018.05	162800.95	176067.48	302630.28
Dihydroxyacetone-phosphate C13-label-3	498042.22	443613.38	487195.59	228318.36	67159.3	195100.2
Folate C12 PARENT	82104.72	46577.83	28760.81	29590.64	9402.64	11778.42
Fructose-1_6-bisphosphate C12 PARENT	152590.39	86181.05	117054.05	29941.27	8168.46	18662.02
Fructose-1_6-bisphosphate C13-label-3	20053.66	9537.12	13743.09	8365.03	0	8247.44
Fructose-1_6-bisphosphate C13-label-5	80806.05	57045.7	88081.65	0	0	0
Fructose-1_6-bisphosphate C13-label-6	1729059.63	1308827.38	1898498.38	54180.67	0	149858.42
GDP C12 PARENT	120346.88	98614.81	141802.2	39615.64	19488.48	26575.56
GDP C13-label-5	358091.66	200337.14	345616.84	142011.8	54891.26	102315.84
GDP C13-label-6	32311.46	13622.08	16611.09	0	0	0
GMP C12 PARENT	369480.84	219184.83	316017.84	240858.98	110277.79	179478.11
GMP C13-label-1	39706.03	18688.83	17758.19	10441.79	0	0
GMP C13-label-4	45993.14	21752.52	44004.61	25808.47	8871.19	18180.93
GMP C13-label-5	877134.5	513686.78	778883.19	696300.5	332272.69	499663.47
GMP C13-label-6	66531.29	40744.94	46447.44	21099.18	22239.7	12967.93
Gluconic acid C12 PARENT	1210942.63	657142.69	588112.31	433952.09	176863.38	236865.38
Gluconic acid C13-label-1	78562.82	25125.62	40062.86	14068.31	7318.05	0
Gluconic acid C13-label-5	133476.53	81954.73	77169.45	43021.67	32543.36	33077.88
Gluconic acid C13-label-6	2698288.75	1585873.5	1432605.38	1095654.88	535808.25	604054.31
Glucosamine-6-phosphate C12 PARENT	113534.05	85018.55	85115.75	50580.09	20848.92	22212.26
Glucosamine-6-phosphate C13-label-3	30762.85	16627.21	16108.76	15679.1	5172.58	4662.2
Glucose C12 PARENT	100513.88	93041	59271.58	19529.69	27726.09	26011.8
Glucose C13-label-5	424122.38	204740.52	2.70E+05	0	0	0
Glucose C13-label-6	9890230	5124668.5	5536332.5	1496448.38	1140276.63	335763.25
Glutamate C12 PARENT	5415670	3135276.75	3081148.75	5813752.5	3810310.75	3356343.25
Glutamate C13-label-1	1942888.63	1107649.38	913523.81	1098953.88	715779.44	703523.44
Glutamate C13-label-2	7109386	4266969	3784756.25	5089532.5	3301967.25	3250553.75
Glutamate C13-label-3	4788689	2806210.25	2428981.25	2550726	1711565.63	1631768.63
Glutamate C13-label-4	5126421	3127933.25	2608964.25	2870866.75	1802448.63	1945284.38
Glutamate C13-label-5	3271786.75	2026735.13	1594447.5	1805286.63	1074917.25	1109609.38
Glutamate Std	2977460	3208518.75	3068975.75	2082882.38	2673922.75	2555064
Glutamine C12 PARENT	849491.56	670095.31	718668.69	1073782.75	782172.5	715046.44
Glutamine C13-label-1	177048.36	119355.3	77426.05	113732.7	90596.04	84980.53
Glutamine C13-label-2	538501.81	294588.53	285320.84	392590.28	245504.63	169541.3
Glutamine C13-label-3	344082.22	176763.58	147360.02	187178.77	123363.44	116799.91
Glutamine C13-label-4	381846.63	234798.52	186064.69	283015.06	163098.14	165922.55
Glutamine C13-label-5	200517.55	109573.82	123860.74	131840.89	103627.99	70808.94
Glycerol C12 PARENT	31532.88	9073	18205.45	46780.77	31138.16	131547.78
Glycerol-3-phosphate C12 PARENT	175265.25	131266.5	100566.38	148667.94	69414.32	108943.2
Glycerol-3-phosphate C13-label-3	609849.94	562356.19	502469.75	351126.13	191508.06	287123.84
Hexose phosphate C12 PARENT	203044.14	163210.45	153123.45	113144.69	95989.51	84073.34
Hexose phosphate C13-label-5	120133.8	86783.91	152498.61	53447.12	41897.12	81461.71
Hexose phosphate C13-label-6	2255894.25	1653110.63	2899194	1161769.38	867151.44	1475152.63
Inosine monophosphate C12 PARENT	63372.03	32612.07	8760.11	7568.19	0	14171.6
Inosine monophosphate C13-label-5	378821.25	255467.58	205023.69	68115.94	0	73154.09
Inositol C12 PARENT	238829392	147729984	133789280	118456128	60621844	66428544
Inositol C13-label-1	16324676	8916349	9018317	8080146.5	3947029.25	4592116.5
Inositol C13-label-6	225064.55	133049.64	114706.23	108733.68	41832.64	28826.9
Lactate C12 PARENT	1014640.81	717078.81	686618.56	584921.69	551171.31	408987.09
Lactate C13-label-1	58033.42	27778.61	25557.99	12586.81	9017.92	5686.92
Lactate C13-label-2	200300.14	138372.5	142553	98760.59	23172.91	11525.04
Lactate C13-label-3	7320861.5	4876186.5	5959400	3731693.75	1197757.88	1219774
Malate C12 PARENT	1963264.38	1904816.38	1739178.38	2750303.25	1989029	1836881.63
Malate C13-label-1	508086.41	402159.59	276150.31	444061.03	263473.84	258849.27
Malate C13-label-2	1139155.88	773663.94	691974.75	1295932.63	707142.94	668231.5
Malate C13-label-3	1056403.38	793625.81	505360.03	1200385.25	560338.81	633744.56
Malate C13-label-4	875986.56	713990.19	544131.56	960175.69	511428.66	500081.03
N-Acetylglucosamine-6-phosphate C12 PARENT	235388.77	167764.81	192799.55	103418.29	69424.05	71015.81
N-Acetylglucosamine-6-phosphate C13-label-6	74254.46	45498.11	39331.68	45863.78	25101.24	26762.25
N-Acetylglucosamine-6-phosphate C13-label-7	20223.73	20954.94	11515.87	10314.78	8101.87	10994.03
N-Acetylglucosamine-6-phosphate C13-label-8	57805.79	28530.52	37193.05	42335.47	28037.7	15415.78
Orotidine C12 PARENT	1187059.75	649640.56	677353.25	396865.59	204344.69	214088.52
Orotidine C13-label-1	127320.6	72117.02	76315.69	45521.14	16698.93	24158.65
Orotidine C13-label-5	200345.36	110905.66	101135.96	68335.34	44088.23	30601.13
Orotidine C13-label-6	19196.86	13986.86	22978.43	5956.67	0	0
Orotidine C13-label-7	58559.5	40030.09	46979.61	0	5629.25	6577.49
Orotidine C13-label-8	95447.57	70124.19	57380.59	31434.7	7855.41	13661.78
Orotidine C13-label-9	10310.51	12972.53	13331.55	0	0	5857.37
Palmitate C12 PARENT	340101664	215607792	267055552	255464912	402022048	348300448
Palmitate C13-label-1	58931284	38033804	45889292	44205228	70289400	59771692
Palmitate C13-label-2	4986664.5	3099791.75	3649298.75	3725157.25	5591235.5	5018795.5
Palmitate C13-label-3	174376.05	85621.31	63291.46	82121.93	74483.76	97532.59
Palmitate C13-label-4	50555.59	0	31806.82	129829.75	105205.84	37468.12
Palmitate C13-label-6	42665.65	21673.86	58382.73	79009.76	47818.53	68541.68
Palmitate C13-label-8	79778.09	22574.09	0	79516.74	95066.27	57000.46
Pantothenate C12 PARENT	38301092	23600024	20786362	35467084	16099347	15530961
Pantothenate C13-label-1	3706155.25	2380980	1884224	3457104.75	1659599	1508833.38
Phosphate C12 PARENT	37289972	36695392	37719212	47239440	38999864	40566884
Phosphoenolpyruvate C12 PARENT	0	0	0	0	0	0
Phosphoenolpyruvate C13-label-3	41789.12	36531.97	60068.82	0	0	18310.96
Phosphoethanolamine C12 PARENT	1084370.13	714890.06	622780.69	1022126.25	383655.84	500355
Ribose-5-phosphate C12 PARENT	10050.03	0	8577.72	0	0	8436.44
Ribose-5-phosphate C13-label-4	24646.31	35520.58	27637.52	9018.43	0	8474.11
Ribose-5-phosphate C13-label-5	717730.81	615410.13	841168.5	322041.47	213763.77	266064
Sedoheptulose-7-phosphate C12 PARENT	61044.47	15039.57	13434.49	12926.12	33095.53	7391.44
Sedoheptulose-7-phosphate C13-label-6	65260.76	53180	49120.51	0	0	0
Sedoheptulose-7-phosphate C13-label-7	1099627.5	824671	704575.81	423606.47	240076.45	194889.17
Serine C12 PARENT	33936652	22541286	17171250	22154850	10041428	11513456
Serine C13-label-1	1765414	1094533.88	862059.81	1049477.63	414080.25	537908.69
Serine C13-label-2	344168.16	225332.56	166275.89	172480.89	77020.16	83836.25
Serine C13-label-3	619423.94	429646.41	343705.91	420936	183801.55	265863.28
Serine Std	1764233.38	1997646	1801383	1890269.63	2081691.13	2108242
Sorbitol C12 PARENT	2439554	2146068.75	171318960	4530185	2968011	4939950
Sorbitol C13-label-1	198644.56	155051.05	11566765	289153.09	171588.77	349625.41
Sorbitol C13-label-5	152240.27	85928.94	60075.57	28719.26	0	15254.49
Sorbitol C13-label-6	3093751	1944684.63	1268801.5	921468.5	323088.28	319649.47
Succinate C12 PARENT	347773.41	519520	396730.09	404206.03	422972.91	444150.25
Succinate C13-label-1	50757.36	41944.17	18990.3	19732.33	20558.13	20996
Succinate C13-label-2	99847.35	84230.07	65872.66	56675.05	22852.51	11216.08
Succinate C13-label-3	83627.43	29858.9	34533.5	7648.1	0	6733.75
Succinate C13-label-4	100913.31	56920.96	46204.79	13270.49	0	9455.17
Thiosulfate C12 PARENT	487542.41	473481.78	800671.44	1271051.25	1023477.81	5574312.5
Thymine C12 PARENT	47477.14	55934.85	35774.26	29124.29	80210.28	76036.81
UDP C12 PARENT	502320.53	310606.03	495057.66	522821.09	195410	293129.91
UDP C13-label-1	51188.39	38380.51	57692.52	44348.39	7932.55	16390.25
UDP C13-label-5	356436.41	229129.42	355633.84	183732.7	66729.95	112416.49
UDP C13-label-6	103620.55	68931.34	114729.88	35766.2	9864.38	11679.85
UDP C13-label-7	266768.72	130516.41	240679.92	68650.53	33021.84	45903.44
UDP C13-label-8	128983.88	77780.82	88949.97	56306.56	7.10E+03	35554.08
UDP-N-acetylglucosamine C12 PARENT	2104746.75	1241595.38	1228460.75	1230606.88	496610.88	554537.44
UDP-N-acetylglucosamine C13-label-1	400872.5	241160.44	243343.75	260658.27	111530.52	124875.71
UDP-N-acetylglucosamine C13-label-2	451033.09	257858.5	209312.88	194899.98	68847.45	78292.49
UDP-N-acetylglucosamine C13-label-3	133559.45	50037.39	61878	17934.73	12218.83	0
UDP-N-acetylglucosamine C13-label-4	98876.41	51886.75	54365.15	12467.18	8939.87	11747.51
UDP-N-acetylglucosamine C13-label-5	1300539.5	827720.56	773017.06	388961.47	179934.2	195855.75
UDP-N-acetylglucosamine C13-label-6	1015293.75	619609.06	525313.31	673415.06	327030.66	307094
UDP-N-acetylglucosamine C13-label-7	1131492.5	677096.44	671787.31	325141.19	157000.2	188345.8
UDP-N-acetylglucosamine C13-label-8	1031899.25	508559.5	592896.94	517859.84	261472.81	287653.72
UDP-N-acetylglucosamine C13-label-9	257722.14	151768.52	147801.75	93346.3	39872.99	29852.02
UDP-N-acetylglucosamine C13-label-10	130078.85	87711.93	79830.98	29567.43	20888.58	18942.53
UDP-N-acetylglucosamine C13-label-11	538232.63	289807.22	286182.34	206543.81	171632.88	147792.11
UDP-N-acetylglucosamine C13-label-12	205669.55	157105.86	94315.24	52015.36	26114.68	25385.96
UDP-N-acetylglucosamine C13-label-13	717232.06	344449.91	369002	267629.94	137882.52	164522.91
UDP-N-acetylglucosamine C13-label-14	278126.47	174310.19	133443.16	85697.93	81929.59	65435.76
UDP-N-acetylglucosamine C13-label-15	257632.73	155573.75	160595.81	53496.58	35061.98	69816.63
UDP-N-acetylglucosamine C13-label-16	128451.27	73104.4	68390.41	49707.85	9456.88	0
UDP-glucose C12 PARENT	15350	11138.94	0	12496.13	0	0
UDP-glucose C13-label-5	51306.71	20087.09	4.00E+04	3.10E+04	0	0
UDP-glucose C13-label-6	773980.94	311273.53	4.30E+05	656121.5	2.00E+05	3.00E+05
UDP-glucose C13-label-7	88648.88	43804.87	3.80E+04	64077.08	2.20E+04	1.60E+04
UDP-glucose C13-label-8	17644.95	25440.32	16454.98	8771.53	0	0
UDP-glucose C13-label-10	55770.23	18823.56	15421.96	25920.87	0	0
UDP-glucose C13-label-11	677230.44	327119.78	329242.91	225505.38	0	0
UDP-glucose C13-label-12	222065.69	116807.46	107639.02	44851.19	0	0
UDP-glucose C13-label-13	387976.84	236551.08	211330.17	101898.9	0	0
UDP-glucose C13-label-14	161415.94	95645.19	99956.01	50622.17	0	0
UMP C12 PARENT	785476	577775.31	692795.63	1188374.13	587492.06	770033.75
UMP C13-label-1	72800.97	24660.78	64588.31	115156.52	57250.04	83593.73
UMP C13-label-4	16456.41	13117.94	23765.12	13554.9	0	12002.38
UMP C13-label-5	591274	449309.84	500600.75	267454.75	179383.67	279359.84
UMP C13-label-6	204021	119334.63	140142.42	77920.91	20949.99	40567.39
UMP C13-label-7	396762.84	234068.17	270578.78	187702.75	123907.93	120295.52
UMP C13-label-8	236175.19	114542.52	144809.61	103706.68	47888.97	46621.82
UTP C12 PARENT	167948.11	91503.18	102910.96	84182.34	22774.71	40729.86
UTP C13-label-5	117059.09	57606.46	70030.68	9237.83	0	0
UTP C13-label-6	39030.96	20053.64	39006.47	0	0	0
UTP C13-label-7	70582.76	37808.66	55181.56	0	0	0
Uracil C12 PARENT	10481.74	14297.91	11167.15	10059.51	0	18017.18
Uric acid C12 PARENT	82349.48	16131.85	13186.51	28151.05	23136.55	6897.27
Uridine C12 PARENT	17943.34	11185.24	9106.18	80610.22	22719.46	29085.21
Xanthine C12 PARENT	17595.28	6407.59	15904.92	34059.6	0	9223.82
a-Ketoglutarate C12 PARENT	138833.67	129677.85	144316.61	136677.08	117269.46	122129.63
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG_ID
2-HG C12 PARENT	C02630
2-HG C13-label-1	C02630
2-HG C13-label-2	C02630
2-HG C13-label-3	C02630
2-HG C13-label-4	C02630
2-Oxoadipate C12 PARENT	C00322
2-Oxosuccinamate C12 PARENT	C02362
3-Phosphoglycerate C12 PARENT	C00197
3-Phosphoglycerate C13-label-3	C00197
4-Hydroxyphenyllactate C12 PARENT	C03672
4-Hydroxyphenyllactate C13-label-1	C03672
5-Oxoproline C12 PARENT	C01879
5-Oxoproline C13-label-1	C01879
5-Oxoproline C13-label-2	C01879
5-Oxoproline C13-label-3	C01879
5-Oxoproline C13-label-4	C01879
5-Oxoproline C13-label-5	C01879
6-Phosphogluconate C12 PARENT	C00345
6-Phosphogluconate C13-label-5	C00345
6-Phosphogluconate C13-label-6	C00345
ADP C12 PARENT	C00008
ADP C13-label-1	C00008
ADP C13-label-2	C00008
ADP C13-label-3	C00008
ADP C13-label-4	C00008
ADP C13-label-5	C00008
ADP C13-label-6	C00008
ADP C13-label-7	C00008
AMP C12 PARENT	C00020
AMP C13-label-1	C00020
AMP C13-label-2	C00020
AMP C13-label-3	C00020
AMP C13-label-4	C00020
AMP C13-label-5	C00020
AMP C13-label-6	C00020
AMP C13-label-7	C00020
ATP C12 PARENT	C00002
ATP C13-label-1	C00002
ATP C13-label-5	C00002
ATP C13-label-6	C00002
Asparagine C12 PARENT	C00152
Asparagine C13-label-3	C00152
Aspartate C12 PARENT	C00049
Aspartate C13-label-1	C00049
Aspartate C13-label-2	C00049
Aspartate C13-label-3	C00049
Aspartate C13-label-4	C00049
Aspartate Std	C00049
CDP C12 PARENT	C00112
CDP C13-label-1	C00112
CDP C13-label-5	C00112
CDP C13-label-7	C00112
CDP-ethanolamine C12 PARENT	C00570
CDP-ethanolamine C13-label-1	C00570
CDP-ethanolamine C13-label-5	C00570
CDP-ethanolamine C13-label-6	C00570
CDP-ethanolamine C13-label-7	C00570
CDP-ethanolamine C13-label-8	C00570
CMP C12 PARENT	C00055
CMP C13-label-1	C00055
CMP C13-label-5	C00055
CTP C12 PARENT	C00063
Citrate C12 PARENT	C00158
Citrate C13-label-1	C00158
Citrate C13-label-2	C00158
Citrate C13-label-3	C00158
Citrate C13-label-4	C00158
Citrate C13-label-5	C00158
Citrate C13-label-6	C00158
Dihydroxyacetone-phosphate C12 PARENT	C00111
Dihydroxyacetone-phosphate C13-label-2	C00111
Dihydroxyacetone-phosphate C13-label-3	C00111
Folate C12 PARENT	C00504
Fructose-1_6-bisphosphate C12 PARENT	C00354
Fructose-1_6-bisphosphate C13-label-3	C00354
Fructose-1_6-bisphosphate C13-label-5	C00354
Fructose-1_6-bisphosphate C13-label-6	C00354
GDP C12 PARENT	C00035
GDP C13-label-5	C00035
GDP C13-label-6	C00035
GMP C12 PARENT	C00144
GMP C13-label-1	C00144
GMP C13-label-4	C00144
GMP C13-label-5	C00144
GMP C13-label-6	C00144
Gluconic acid C12 PARENT	C00257
Gluconic acid C13-label-1	C00257
Gluconic acid C13-label-5	C00257
Gluconic acid C13-label-6	C00257
Glucosamine-6-phosphate C12 PARENT	C00352
Glucosamine-6-phosphate C13-label-3	C00352
Glucose C12 PARENT	C00031
Glucose C13-label-5	C00031
Glucose C13-label-6	C00031
Glutamate C12 PARENT	C00025
Glutamate C13-label-1	C00025
Glutamate C13-label-2	C00025
Glutamate C13-label-3	C00025
Glutamate C13-label-4	C00025
Glutamate C13-label-5	C00025
Glutamate Std	C00025
Glutamine C12 PARENT	C00064
Glutamine C13-label-1	C00064
Glutamine C13-label-2	C00064
Glutamine C13-label-3	C00064
Glutamine C13-label-4	C00064
Glutamine C13-label-5	C00064
Glycerol C12 PARENT	C00116
Glycerol-3-phosphate C12 PARENT	C00093
Glycerol-3-phosphate C13-label-3	C00093
Hexose phosphate C12 PARENT	C00085
Hexose phosphate C13-label-5	C00085
Hexose phosphate C13-label-6	C00085
Inosine monophosphate C12 PARENT	C00130
Inosine monophosphate C13-label-5	C00130
Inositol C12 PARENT	C00137
Inositol C13-label-1	C00137
Inositol C13-label-6	C00137
Lactate C12 PARENT	C00186
Lactate C13-label-1	C00186
Lactate C13-label-2	C00186
Lactate C13-label-3	C00186
Malate C12 PARENT	C00149
Malate C13-label-1	C00149
Malate C13-label-2	C00149
Malate C13-label-3	C00149
Malate C13-label-4	C00149
N-Acetylglucosamine-6-phosphate C12 PARENT	C00357
N-Acetylglucosamine-6-phosphate C13-label-6	C00357
N-Acetylglucosamine-6-phosphate C13-label-7	C00357
N-Acetylglucosamine-6-phosphate C13-label-8	C00357
Orotidine C12 PARENT	HMDB0000788
Orotidine C13-label-1	HMDB0000788
Orotidine C13-label-5	HMDB0000788
Orotidine C13-label-6	HMDB0000788
Orotidine C13-label-7	HMDB0000788
Orotidine C13-label-8	HMDB0000788
Orotidine C13-label-9	HMDB0000788
Palmitate C12 PARENT	C00249
Palmitate C13-label-1	C00249
Palmitate C13-label-2	C00249
Palmitate C13-label-3	C00249
Palmitate C13-label-4	C00249
Palmitate C13-label-6	C00249
Palmitate C13-label-8	C00249
Pantothenate C12 PARENT	C00864
Pantothenate C13-label-1	C00864
Phosphate C12 PARENT	C00009
Phosphoenolpyruvate C12 PARENT	C00074
Phosphoenolpyruvate C13-label-3	C00074
Phosphoethanolamine C12 PARENT	C00346
Ribose-5-phosphate C12 PARENT	C00117
Ribose-5-phosphate C13-label-4	C00117
Ribose-5-phosphate C13-label-5	C00117
Sedoheptulose-7-phosphate C12 PARENT	C05382
Sedoheptulose-7-phosphate C13-label-6	C05382
Sedoheptulose-7-phosphate C13-label-7	C05382
Serine C12 PARENT	C00065
Serine C13-label-1	C00065
Serine C13-label-2	C00065
Serine C13-label-3	C00065
Serine Std	C00065
Sorbitol C12 PARENT	C00794
Sorbitol C13-label-1	C00794
Sorbitol C13-label-5	C00794
Sorbitol C13-label-6	C00794
Succinate C12 PARENT	C00042
Succinate C13-label-1	C00042
Succinate C13-label-2	C00042
Succinate C13-label-3	C00042
Succinate C13-label-4	C00042
Thiosulfate C12 PARENT	C00320
Thymine C12 PARENT	C00178
UDP C12 PARENT	C00015
UDP C13-label-1	C00015
UDP C13-label-5	C00015
UDP C13-label-6	C00015
UDP C13-label-7	C00015
UDP C13-label-8	C00015
UDP-N-acetylglucosamine C12 PARENT	C00043
UDP-N-acetylglucosamine C13-label-1	C00043
UDP-N-acetylglucosamine C13-label-2	C00043
UDP-N-acetylglucosamine C13-label-3	C00043
UDP-N-acetylglucosamine C13-label-4	C00043
UDP-N-acetylglucosamine C13-label-5	C00043
UDP-N-acetylglucosamine C13-label-6	C00043
UDP-N-acetylglucosamine C13-label-7	C00043
UDP-N-acetylglucosamine C13-label-8	C00043
UDP-N-acetylglucosamine C13-label-9	C00043
UDP-N-acetylglucosamine C13-label-10	C00043
UDP-N-acetylglucosamine C13-label-11	C00043
UDP-N-acetylglucosamine C13-label-12	C00043
UDP-N-acetylglucosamine C13-label-13	C00043
UDP-N-acetylglucosamine C13-label-14	C00043
UDP-N-acetylglucosamine C13-label-15	C00043
UDP-N-acetylglucosamine C13-label-16	C00043
UDP-glucose C12 PARENT	C00029
UDP-glucose C13-label-5	C00029
UDP-glucose C13-label-6	C00029
UDP-glucose C13-label-7	C00029
UDP-glucose C13-label-8	C00029
UDP-glucose C13-label-10	C00029
UDP-glucose C13-label-11	C00029
UDP-glucose C13-label-12	C00029
UDP-glucose C13-label-13	C00029
UDP-glucose C13-label-14	C00029
UMP C12 PARENT	C00105
UMP C13-label-1	C00105
UMP C13-label-4	C00105
UMP C13-label-5	C00105
UMP C13-label-6	C00105
UMP C13-label-7	C00105
UMP C13-label-8	C00105
UTP C12 PARENT	C00075
UTP C13-label-5	C00075
UTP C13-label-6	C00075
UTP C13-label-7	C00075
Uracil C12 PARENT	C00106
Uric acid C12 PARENT	C00366
Uridine C12 PARENT	C00299
Xanthine C12 PARENT	C00385
a-Ketoglutarate C12 PARENT	C00026
METABOLITES_END
#END