#METABOLOMICS WORKBENCH gunjan27_20250527_170949 DATATRACK_ID:5950 STUDY_ID:ST003951 ANALYSIS_ID:AN006493 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                      	POSITIVE
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-Aminobutyrate C12 PARENT	78755.09	68477.02	78073.24	78953.23	79486.83	64509.08
5-Methylthioadenosine C12 PARENT	11924885	7365850	7136860.5	7273036	5288618	5569088.5
5-Methylthioadenosine C13-label-1	1417521.38	819731.81	852110.31	784142.25	639826.81	579728.56
5-Methylthioadenosine C13-label-2	340766.88	204716.55	206164.08	193755.67	171902.3	137161.05
5-Methylthioadenosine C13-label-3	457160.53	269135.03	272847.38	264556.38	236087.89	254094.61
5-Methylthioadenosine C13-label-4	799067.75	491911.91	482872.28	526609.25	422620.59	392078.16
5-Methylthioadenosine C13-label-5	17687438	10528165	10534213	11734633	9445848	9426992
5-Methylthioadenosine C13-label-6	1580787.63	962955.25	900289.94	746640.06	655258.56	567195.5
5-Methylthioadenosine C13-label-8	6010.33	4504	5640	0	0	4152.23
Acetyl-CoA C12 PARENT	753.11	569.82	1126.39	0	0	0
Acetyl-CoA C13-label-1	120	156.79	300	0	0	0
Acetyl-CoA C13-label-2	2080.08	1020.23	2236.36	0	0	0
Acetyl-CoA C13-label-3	226.92	254.87	461.59	0	0	0
Acetyl-CoA C13-label-4	212.27	141.5	267.55	0	0	0
Acetyl-CoA C13-label-5	1147.77	554.02	1206.1	0	0	0
Acetyl-CoA C13-label-6	379.64	151	627.29	0	0	0
Acetyl-CoA C13-label-7	2425.07	1286.63	2359.94	0	0	0
Acetyl-CoA C13-label-8	321.68	156.38	605.76	0	0	0
Acetylcarnitine C12 PARENT	7660995.5	4584966	3665944	3204985.25	1392697.88	1633511.38
Acetylcarnitine C13-label-1	929881.56	515481	457606.47	357140.72	157428.14	185833.92
Acetylcarnitine C13-label-2	11018422	6631030.5	5315599.5	3565296.75	1533651.88	1778546
Acetylcarnitine C13-label-3	850334.44	516565.34	428149.09	266304.16	139382.42	145643.95
Acetylcholine C12 PARENT	17057.21	13843.35	24049.77	10371.57	37722.62	27503.94
Adenine C12 PARENT	989470.06	593123.38	760081.19	644295.75	385150.41	329593.22
Adenine C13-label-1	76441.81	41251.36	39772.22	39640.68	23147.01	23430.89
Adenosine C12 PARENT	252334.8	186333.75	241681.13	405362	286456.72	228862
Adenosine C13-label-1	26077.66	0	25547.08	34606.21	25619.37	21437.85
Adenosine C13-label-5	257083.52	170435.23	196545.77	478968.84	258548.61	167363.55
Adenosine C13-label-6	23016.12	8585.74	6740.36	29475.19	15369.36	4200.28
Alanine C12 PARENT	265425	149252.52	185883.98	371777.25	194113.7	209930.23
Alanine C13-label-2	20207.88	9412.01	18294.39	34706.23	9146.57	8178.07
Alanine C13-label-3	1161077.88	641761.25	634580	1676864.88	771994.56	789807.81
Alanine Std	1287576.75	1335761.25	1371198.38	1248394.88	1319184.63	1342316.13
Arginine C12 PARENT	24314570	15882017	15946040	10071379	5201919.5	4244810.5
Arginine C13-label-1	1468237.38	1043162.5	1026862.81	629160.88	307081.19	268925.41
Arginine Std	6229218.5	6414749.5	6569084	5843412.5	6056555.5	5217169.5
CDP-choline C12 PARENT	159240.13	107478.82	90828.68	206760.19	86784.79	89890.53
CDP-choline C13-label-1	19520.64	8843.75	12770.2	26267.58	15631.34	14013.05
CDP-choline C13-label-5	33794.81	21632.64	24884.67	12961.09	7649.66	6898.86
Carnitine C12 PARENT	4068483.75	2578280.75	2221565.25	2509989.25	1197051.63	1357803.88
Carnitine C13-label-1	356961.72	218654.31	151222.44	176373.38	87469.32	97706.99
Choline C12 PARENT	32185920	18463858	16551188	16594400	7354772.5	7894300
Choline C13-label-1	1744497	1069822.88	916157	877069.19	404402.66	4.10E+05
Citrulline C12 PARENT	165519.89	80793	36472.69	23889.83	22581.58	36954.68
CoA C12 PARENT	5582.46	3229.9	4277.01	2054.43	1618.83	1126.69
CoA C13-label-1	1492.4	959.15	1223.62	445.78	450.86	251.35
CoA C13-label-5	4045.76	2746.79	3640.32	1075.93	492.31	573.31
CoA C13-label-6	940.59	697.99	916.27	392.6	132.84	180.8
Creatine C12 PARENT	132661160	90448344	83754584	79794104	40740768	43320672
Creatine C13-label-1	5788125.5	3955133.75	3483916.25	3686289.25	1752961	1991164.63
Creatine C13-label-2	1266338.63	873605.44	736616.56	631944	332193.66	366297.59
Creatinine C12 PARENT	1026886.69	685984.13	737538.25	1096192.13	1247671.38	1783173.5
Creatinine C13-label-1	42036.96	24827.73	31004.07	53250.07	55315.42	73730.41
Creatinine C13-label-3	3.40E+04	14957.69	44895.88	148099.19	226961.2	733267.19
Cystathionine C12 PARENT	353424.5	190342.36	203331.52	73558.07	54663.39	47384.36
Cytidine C12 PARENT	155213.95	103185	85912.85	211867.75	106321.35	116059.66
Cytosine C12 PARENT	62311.99	42834.32	56595.65	92745.99	72500.71	62392.8
Dimethylglycine C12 PARENT	27259.77	47571.36	62706.2	75726.97	61453.91	71914.82
GABA C12 PARENT	1059248.75	645070.56	553445.19	2033896.38	875832	992998
GABA C13-label-1	20360.43	9411.91	12974.39	94504.25	27922.41	42130.01
Glutathione C12 PARENT	2656843.25	1392084.38	1348064.63	1412316	278371.41	261781.25
Glutathione C13-label-1	460780.03	286927.63	261544.42	206292.44	32337.17	48076.32
Glutathione C13-label-2	1081081.75	730574.75	605862.44	562468.31	128138.74	115245.15
Glutathione C13-label-3	587381.06	385545.13	319612.53	288575.09	68615.66	64040.36
Glutathione C13-label-4	658828.69	374643	331838.22	290596.22	58060.43	65046.41
Glutathione C13-label-5	387836.25	211630.5	222937.45	169534.61	41533.78	19174
Glutathione disulfide C12 PARENT	443186.53	284259.59	295171.75	391979.5	316832.25	294429.91
Glutathione disulfide C13-label-1	167237.61	117456.41	105842.8	145805.41	114854.22	112631.96
Glutathione disulfide C13-label-2	385037.75	253256.7	256270.33	383319.63	258017.2	289558.34
Glutathione disulfide C13-label-3	301350.41	196841.2	211218.63	239151.58	173338.48	187497.36
Glutathione disulfide C13-label-4	317979.91	209568.75	254718.5	304039.06	206000.3	229333.19
Glutathione disulfide C13-label-5	248634.5	190702.48	177955.75	210627.3	147800.63	174913.06
Glutathione disulfide C13-label-6	161305.67	113720	128646.41	128258	91761.23	114669.98
Glutathione disulfide C13-label-7	106629.06	79557.09	95017.87	100125.38	63346.11	77491.69
Glutathione disulfide C13-label-8	67605.45	37520.9	42663.93	54782.17	13597.05	47736.04
Glutathione disulfide C13-label-9	31822.69	23846	26340.09	22724.4	8802.83	10750.29
Glycine C12 PARENT	4357168	2772523.75	2297481.75	2147408.5	1135265.88	1207790.63
Glycine C13-label-1	78905.91	25687.8	22483.38	20170.01	2.00E+04	1.70E+04
Glycine C13-label-2	89521.35	68787.05	34217.46	56602.22	6884.79	14445.62
Glycine Std	75561.91	97453.56	110715.23	92661.25	132798.7	130472
Histidine C12 PARENT	44947948	30241574	28163574	18708630	8091828	7315070.5
Histidine C13-label-1	2876438	1976401.38	1992104	1197549.5	552799.44	488214.38
Histidine C13-label-2	67770.29	45703.11	12636.74	21787.43	7461.05	0
Histidine Std	7114762	7837306	8184618.5	7013167.5	6880194.5	5558429.5
Hydroxyproline C12 PARENT	667693.44	429182.22	385182.78	293233.47	175551.81	192851.06
Hydroxyproline C13-label-1	47222.98	13492.83	28952.24	7715.91	0	6523.45
Hypoxanthine C12 PARENT	96745.7	83878.07	66466.77	409853.91	126449.88	206749.8
Hypoxanthine C13-label-1	2916704.75	3201083	3176957.75	3131186.25	3856066	1301880.5
Isoleucine C12 PARENT	211654160	140984176	130639168	102574456	54729068	59300992
Isoleucine C13-label-1	14550764	9438644	8961657	7160778	3688786	4002135
Isoleucine C13-label-2	341032.34	258542.13	235184.64	168916.5	88324.5	95336.48
Isoleucine C13-label-6	46196.32	69718.79	74131.16	70767.33	92429.57	92866.13
Leucine C12 PARENT	242640768	155390384	153041552	124314584	64707084	69500928
Leucine C13-label-1	17263270	9934553	10433451	8308644.5	4396037.5	4610898
Leucine C13-label-2	419116	300744.38	242716.75	200999.63	123594.3	120556.34
Leucine C13-label-6	34473.42	65103.64	94727.22	111713.41	130837.22	119986.15
Leucine Std	12895339	13878065	14015789	14470147	18342522	17110090
Lysine C12 PARENT	4334970.5	2983340.75	2987815.25	1693756.38	954704.25	961813.44
Lysine C13-label-1	482966.5	413733.41	458450	3.90E+05	336908	266968.84
Lysine Std	606333	643171.5	723047.69	606269.19	727983.69	674259.19
Methionine C12 PARENT	57238688	37641152	33619780	30561128	14767077	15299461
Methionine C13-label-1	2795960	1943258.38	1824604.63	1586995.88	724969.44	781892
Methionine C13-label-2	35656.73	30263.37	20330.04	15098.45	0	9483.07
Methionine C13-label-4	84225.97	48559.72	51372.46	33896.5	16790.69	0
Methionine C13-label-5	22480.76	15978.33	44626.75	43562.41	56333.25	59939.28
Methionine Std	6555331.5	7706168.5	7838181.5	7577602.5	9107944	8627155
N-Acetylglucosamine C12 PARENT	8371.67	16337.3	6221.98	6692.11	0	6269.37
NAD+ C12 PARENT	136212.06	97511.66	61940.73	9865.57	18693.52	12495.46
NAD+ C13-label-5	973659.81	601035.56	456613.34	115730.38	104242.47	78910.36
NAD+ C13-label-6	163975.2	119440.23	83741.37	12288	23230.13	14650.59
NAD+ C13-label-7	68788.14	35886.57	39804.45	0	0	0
NAD+ C13-label-9	94519.19	49305.33	48631.09	0	0	0
NAD+ C13-label-10	1055991.38	615422.19	468395.03	130056.63	82038.41	81795.96
NAD+ C13-label-11	154031.67	95897.95	83887.83	9133.96	7871.54	6322.71
NADH C12 PARENT	39653.88	26685	26298.34	15088.55	4122.85	11364.42
NADH C13-label-5	66597.34	47853.42	47563.88	25330.46	10776.98	21315.96
NADH C13-label-6	15457.91	8849.68	4235.59	0	0	2554.02
NADH C13-label-10	51011.54	34918.71	26657.98	20936.62	10351.42	12234.51
NADP+ C12 PARENT	4179.21	3378.76	2957.03	1155.42	694.03	805.97
NADP+ C13-label-1	1350.26	831.33	776.93	541.83	185.58	0
NADP+ C13-label-2	260.95	626.61	164.26	0	0	0
NADP+ C13-label-3	778.78	376.7	372.34	0	0	166.53
NADP+ C13-label-4	972.95	803.26	824.18	144.49	0	0
NADP+ C13-label-5	24001.24	17782.18	15525.36	6704.73	2930.88	3659.87
NADP+ C13-label-6	4768.95	3453.12	2646.07	931.61	457.25	809.77
NADP+ C13-label-7	2010.01	1099.7	1145.6	0	0	137.32
NADP+ C13-label-8	1554.61	871.85	1013.3	211.48	0	0
NADP+ C13-label-9	2414.35	1853.93	1558.89	455.53	0	340.85
NADP+ C13-label-10	26415.55	17885.66	16804.56	7266.93	2992.11	4402.18
NADP+ C13-label-11	4308.17	3640.91	3056.02	1180.42	272.97	703.1
NADP+ C13-label-12	1238.04	825.58	531.99	0	0	0
NADPH C12 PARENT	972.55	623.95	1262.82	101.24	0	0
NADPH C13-label-5	5947.44	3634.75	6689.53	0	0	0
Nicotinamide C12 PARENT	129651776	73198392	96242888	104803048	60594720	54430848
Nicotinamide C13-label-1	8341500	4700748.5	6169666	6794754	4078734	3613091
Nicotinamide C13-label-2	213232.17	130361.16	155926.05	201176.25	101721.65	81901.87
Norvaline Std	11838415	7618849.5	6942538.5	9268952	6285672.5	4877802.5
Ornithine C12 PARENT	37885.5	40413.02	20031.24	38839.68	27799.47	11982.84
Phenylalanine C12 PARENT	180248560	122196224	115942048	84908392	42200924	43654684
Phenylalanine C13-label-1	18091270	12107777	11590417	8517516	4100925	4178583
Phenylalanine C13-label-2	599358.31	388790.88	338110.28	305449.16	130098.12	137242.95
Phenylalanine Std	14146752	15960891	16387301	15061704	17706972	16093920
Phosphocholine C12 PARENT	74366848	39777988	36725380	40161020	16256819	18706560
Phosphocholine C13-label-1	3813006.75	2130220.25	2101472	2054533.38	902955.31	1015628.5
Phosphocreatine C12 PARENT	479429.16	306156.53	257027.69	252193.8	156891.09	174341.06
Phosphocreatine C13-label-1	24565.8	0	9130.43	15801.57	6094.01	0
Proline C12 PARENT	48865680	30732398	27062448	26401678	14887092	15007664
Proline C13-label-1	4973554	3219596.75	2866974.25	2558951.75	1438232.38	1581586.5
Proline C13-label-2	13098685	8180038	7090217.5	8334181.5	4657954.5	4504885.5
Proline C13-label-3	6286700	3866581.75	3631564	4021576.25	2130003	2240080.5
Proline C13-label-4	1427571.88	706833.31	799303.75	1219843.88	854406	821743
Proline C13-label-5	3625783.75	2303585.75	2035532.88	2628096	1426026	1536232.5
Proline Std	13954836	16281071	16244707	15865420	18160978	17589722
Propanoyl-CoA C12 PARENT	1035.67	780.13	511.55	0	0	0
Propanoyl-CoA C13-label-1	174.72	146.5	171.85	0	0	0
Propanoyl-CoA C13-label-5	1519.46	1455.71	764.01	0	0	0
S-Adenosyl-L-methionine C12 PARENT	826338.19	521184.53	600793.13	322485.84	164835.31	159044.38
S-Adenosyl-L-methionine C13-label-1	133977.34	86344.4	107634.69	44600.66	21870.11	23369.21
S-Adenosyl-L-methionine C13-label-2	28222.94	13523.38	11238.21	11068.16	0	0
S-Adenosyl-L-methionine C13-label-3	37206.1	22177.9	22361.63	11079.97	4495.15	4426.9
S-Adenosyl-L-methionine C13-label-4	59948.91	39516.65	47565.5	25302.38	12503.95	10409.67
S-Adenosyl-L-methionine C13-label-5	1280301.88	800072.5	926221.94	577025.56	270952.69	283917.06
S-Adenosyl-L-methionine C13-label-6	174341.95	100018.65	119083.25	56955.13	17405.12	20483.43
Threonine C12 PARENT	84567816	55442032	53729716	45981980	21136342	23159998
Threonine C13-label-1	3726306.25	2433369.75	2379047.75	2073795.63	989044.25	993430.06
Threonine Std	1387733.88	1595252	1509625.38	1567411.63	1803667	1802686.38
Tryptophan C12 PARENT	40408468	24760930	24920130	16701620	8611737	9279521
Tryptophan C13-label-1	5132462	2929130.75	3001582.75	1877152.38	1042652.19	1147520.88
Tryptophan C13-label-2	146254.11	60879.78	93188.88	68213.73	25140.1	20442.92
Tyrosine C12 PARENT	88493888	56233876	54280432	39263316	18724872	20043112
Tyrosine C13-label-1	8394041	5502659.5	5411420	3906316	1875352.38	1976616.63
Tyrosine C13-label-2	224997.45	131323.27	112729.84	71429.99	34009.97	14443.66
Tyrosine Std	6241604	6666462.5	6456837.5	6346297.5	6967245.5	6584460
Valine C12 PARENT	95372200	63595104	58710564	46943916	24339082	25488382
Valine C13-label-1	5332606.5	3431217.75	3357419.25	2582629.75	1343427.88	1382211.88
Valine C13-label-2	73972.59	61268.13	51884.11	50659	12057.62	22028.62
Valine C13-label-5	25237.87	56833.61	17827.38	29451.47	58068.17	35383.68
Valine Std	4761899.5	5332295.5	5594942.5	5768492	6876869.5	6476431.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG_ID
2-Aminobutyrate C12 PARENT	C02356
5-Methylthioadenosine C12 PARENT	C00170
5-Methylthioadenosine C13-label-1	C00170
5-Methylthioadenosine C13-label-2	C00170
5-Methylthioadenosine C13-label-3	C00170
5-Methylthioadenosine C13-label-4	C00170
5-Methylthioadenosine C13-label-5	C00170
5-Methylthioadenosine C13-label-6	C00170
5-Methylthioadenosine C13-label-8	C00170
Acetyl-CoA C12 PARENT	C00024
Acetyl-CoA C13-label-1	C00024
Acetyl-CoA C13-label-2	C00024
Acetyl-CoA C13-label-3	C00024
Acetyl-CoA C13-label-4	C00024
Acetyl-CoA C13-label-5	C00024
Acetyl-CoA C13-label-6	C00024
Acetyl-CoA C13-label-7	C00024
Acetyl-CoA C13-label-8	C00024
Acetylcarnitine C12 PARENT	C02571
Acetylcarnitine C13-label-1	C02571
Acetylcarnitine C13-label-2	C02571
Acetylcarnitine C13-label-3	C02571
Acetylcholine C12 PARENT	C01996
Adenine C12 PARENT	C00147
Adenine C13-label-1	C00147
Adenosine C12 PARENT	C00212
Adenosine C13-label-1	C00212
Adenosine C13-label-5	C00212
Adenosine C13-label-6	C00212
Alanine C12 PARENT	C00041
Alanine C13-label-2	C00041
Alanine C13-label-3	C00041
Alanine Std	C00041
Arginine C12 PARENT	C00062
Arginine C13-label-1	C00062
Arginine Std	C00062
CDP-choline C12 PARENT	C00307
CDP-choline C13-label-1	C00307
CDP-choline C13-label-5	C00307
Carnitine C12 PARENT	C00318
Carnitine C13-label-1	C00318
Choline C12 PARENT	C00114
Choline C13-label-1	C00114
Citrulline C12 PARENT	C00327
CoA C12 PARENT	C00010
CoA C13-label-1	C00010
CoA C13-label-5	C00010
CoA C13-label-6	C00010
Creatine C12 PARENT	C00300
Creatine C13-label-1	C00300
Creatine C13-label-2	C00300
Creatinine C12 PARENT	C00791
Creatinine C13-label-1	C00791
Creatinine C13-label-3	C00791
Cystathionine C12 PARENT	C02291
Cytidine C12 PARENT	D07769
Cytosine C12 PARENT	C00380
Dimethylglycine C12 PARENT	C01026
GABA C12 PARENT	C00334
GABA C13-label-1	C00334
Glutathione C12 PARENT	C00051
Glutathione C13-label-1	C00051
Glutathione C13-label-2	C00051
Glutathione C13-label-3	C00051
Glutathione C13-label-4	C00051
Glutathione C13-label-5	C00051
Glutathione disulfide C12 PARENT	C00127
Glutathione disulfide C13-label-1	C00127
Glutathione disulfide C13-label-2	C00127
Glutathione disulfide C13-label-3	C00127
Glutathione disulfide C13-label-4	C00127
Glutathione disulfide C13-label-5	C00127
Glutathione disulfide C13-label-6	C00127
Glutathione disulfide C13-label-7	C00127
Glutathione disulfide C13-label-8	C00127
Glutathione disulfide C13-label-9	C00127
Glycine C12 PARENT	C00037
Glycine C13-label-1	C00037
Glycine C13-label-2	C00037
Glycine Std	C00037
Histidine C12 PARENT	C00135
Histidine C13-label-1	C00135
Histidine C13-label-2	C00135
Histidine Std	C00135
Hydroxyproline C12 PARENT	C01157
Hydroxyproline C13-label-1	C01157
Hypoxanthine C12 PARENT	C00262
Hypoxanthine C13-label-1	C00262
Isoleucine C12 PARENT	C00407
Isoleucine C13-label-1	C00407
Isoleucine C13-label-2	C00407
Isoleucine C13-label-6	C00407
Leucine C12 PARENT	C00123
Leucine C13-label-1	C00123
Leucine C13-label-2	C00123
Leucine C13-label-6	C00123
Leucine Std	C00123
Lysine C12 PARENT	C00047
Lysine C13-label-1	C00047
Lysine Std	C00047
Methionine C12 PARENT	C00073
Methionine C13-label-1	C00073
Methionine C13-label-2	C00073
Methionine C13-label-4	C00073
Methionine C13-label-5	C00073
Methionine Std	C00073
N-Acetylglucosamine C12 PARENT	C00140
NAD+ C12 PARENT	C00003
NAD+ C13-label-5	C00003
NAD+ C13-label-6	C00003
NAD+ C13-label-7	C00003
NAD+ C13-label-9	C00003
NAD+ C13-label-10	C00003
NAD+ C13-label-11	C00003
NADH C12 PARENT	C00004
NADH C13-label-5	C00004
NADH C13-label-6	C00004
NADH C13-label-10	C00004
NADP+ C12 PARENT	C00006
NADP+ C13-label-1	C00006
NADP+ C13-label-2	C00006
NADP+ C13-label-3	C00006
NADP+ C13-label-4	C00006
NADP+ C13-label-5	C00006
NADP+ C13-label-6	C00006
NADP+ C13-label-7	C00006
NADP+ C13-label-8	C00006
NADP+ C13-label-9	C00006
NADP+ C13-label-10	C00006
NADP+ C13-label-11	C00006
NADP+ C13-label-12	C00006
NADPH C12 PARENT	C00005
NADPH C13-label-5	C00005
Nicotinamide C12 PARENT	C00153
Nicotinamide C13-label-1	C00153
Nicotinamide C13-label-2	C00153
Norvaline Std	NA
Ornithine C12 PARENT	C00077
Phenylalanine C12 PARENT	C00079
Phenylalanine C13-label-1	C00079
Phenylalanine C13-label-2	C00079
Phenylalanine Std	C00079
Phosphocholine C12 PARENT	C00588
Phosphocholine C13-label-1	C00588
Phosphocreatine C12 PARENT	C02305
Phosphocreatine C13-label-1	C02305
Proline C12 PARENT	C00148
Proline C13-label-1	C00148
Proline C13-label-2	C00148
Proline C13-label-3	C00148
Proline C13-label-4	C00148
Proline C13-label-5	C00148
Proline Std	C00148
Propanoyl-CoA C12 PARENT	C00100
Propanoyl-CoA C13-label-1	C00100
Propanoyl-CoA C13-label-5	C00100
S-Adenosyl-L-methionine C12 PARENT	C00019
S-Adenosyl-L-methionine C13-label-1	C00019
S-Adenosyl-L-methionine C13-label-2	C00019
S-Adenosyl-L-methionine C13-label-3	C00019
S-Adenosyl-L-methionine C13-label-4	C00019
S-Adenosyl-L-methionine C13-label-5	C00019
S-Adenosyl-L-methionine C13-label-6	C00019
Threonine C12 PARENT	C00188
Threonine C13-label-1	C00188
Threonine Std	C00188
Tryptophan C12 PARENT	C00078
Tryptophan C13-label-1	C00078
Tryptophan C13-label-2	C00078
Tyrosine C12 PARENT	C00082
Tyrosine C13-label-1	C00082
Tyrosine C13-label-2	C00082
Tyrosine Std	C00082
Valine C12 PARENT	C00183
Valine C13-label-1	C00183
Valine C13-label-2	C00183
Valine C13-label-5	C00183
Valine Std	C00183
METABOLITES_END
#END