#METABOLOMICS WORKBENCH efahy_20151229_082718 STUDY_ID:ST000302 ANALYSIS_ID:AN000480 PROJECT_ID:PR000154
VERSION             	1
CREATED_ON             	December 29, 2015, 8:27 am
#PROJECT
PR:PROJECT_TITLE                 	Isocitrate dehydrogenase-1 and Glioma Studies
PR:PROJECT_SUMMARY               	Isocitrate dehydrogenase-1 (IDH1)is overexpresed in gliomas and knockdown of
PR:PROJECT_SUMMARY               	IDH1 leads to increased targeted therapy-induced cell death
PR:INSTITUTE                     	Northwestern University
PR:DEPARTMENT                    	Neurology
PR:LABORATORY                    	Stegh Lab
PR:LAST_NAME                     	Stegh
PR:FIRST_NAME                    	Alexander
PR:ADDRESS                       	Evanston, IL
PR:EMAIL                         	a-stegh@northwestern.edu
PR:PHONE                         	312-503-2879
#STUDY
ST:STUDY_TITLE                   	Isocitrate dehydrogenase-1/Glioma Fluxomics Study
ST:STUDY_SUMMARY                 	Tumor neurospheres were grown in culture until ~90% confluent. Media was changed
ST:STUDY_SUMMARY                 	to contain 1mM acetate. After 24h, 0h time points were collected and media was
ST:STUDY_SUMMARY                 	changed on all other cells to 1mM 13C-acetate containing media. Cells were then
ST:STUDY_SUMMARY                 	collected at their various time points, 1, 3, 24, 48, or 72 hours. Cells were
ST:STUDY_SUMMARY                 	collected into 15mL tubes, spun down at 100xg for 1min and media aspirated.
ST:STUDY_SUMMARY                 	Pellet was washed (not resuspended) in 150mM ammonium acetate. This was then
ST:STUDY_SUMMARY                 	aspirated off and the cells snap frozen and stored at -80C until all time points
ST:STUDY_SUMMARY                 	complete to ship on dry ice. 0h, 1h, and 3h A, B, and C samples will have gTn by
ST:STUDY_SUMMARY                 	HILIC + TCA by GCMS done on them, while 0h, 1h, and 3h D, E, and F will have
ST:STUDY_SUMMARY                 	FAMES and DG & PC analysis done on them. 24h, 48h, and 72h A, B, and C samples
ST:STUDY_SUMMARY                 	will have FAMES analysis done on them.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	54
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017833	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017834	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017835	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017836	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017837	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017838	Cell line:pLKO | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017839	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017840	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017841	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017842	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017843	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017844	Cell line:shIDH1 | Labelint time (hours):0	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017845	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017846	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017847	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017848	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017849	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017850	Cell line:pLKO | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017851	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017852	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017853	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017854	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017855	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017856	Cell line:shIDH1 | Labelint time (hours):1	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017857	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017858	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017859	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017860	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017861	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017862	Cell line:pLKO | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017863	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017864	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017865	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017866	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017867	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017868	Cell line:shIDH1 | Labelint time (hours):3	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017869	Cell line:pLKO | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017870	Cell line:pLKO | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017871	Cell line:pLKO | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017872	Cell line:shIDH1 | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017873	Cell line:shIDH1 | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017874	Cell line:shIDH1 | Labelint time (hours):24	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017875	Cell line:pLKO | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017876	Cell line:pLKO | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017877	Cell line:pLKO | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017878	Cell line:shIDH1 | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017879	Cell line:shIDH1 | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017880	Cell line:shIDH1 | Labelint time (hours):48	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017881	Cell line:pLKO | Labelint time (hours):72	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017882	Cell line:pLKO | Labelint time (hours):72	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017883	Cell line:pLKO | Labelint time (hours):72	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017884	Cell line:shIDH1 | Labelint time (hours):72	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017885	Cell line:shIDH1 | Labelint time (hours):72	
SUBJECT_SAMPLE_FACTORS           	SU0011994	S00017886	Cell line:shIDH1 | Labelint time (hours):72	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Fluxomics analysis protocol-2015-03-11.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC-MS
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1260
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 1mm, 3um)
CH:METHODS_FILENAME              	QTOF-002-HILIC-35min-1mm.m
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Fluxomics analysis protocol-2015-03-11.docx
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:INSTRUMENT_NAME               	Agilent 6520B QTOF
MS:INSTRUMENT_NAME               	Agilent 6520B QTOF
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Area
MS_METABOLITE_DATA_START
Samples	S00017833	S00017834	S00017835	S00017839	S00017840	S00017841	S00017845	S00017846	S00017847	S00017851	S00017852	S00017853	S00017857	S00017858	S00017859	S00017863	S00017864	S00017865
Factors	Cell line:pLKO | Labelint time (hours):0	Cell line:pLKO | Labelint time (hours):0	Cell line:pLKO | Labelint time (hours):0	Cell line:shIDH1 | Labelint time (hours):0	Cell line:shIDH1 | Labelint time (hours):0	Cell line:shIDH1 | Labelint time (hours):0	Cell line:pLKO | Labelint time (hours):1	Cell line:pLKO | Labelint time (hours):1	Cell line:pLKO | Labelint time (hours):1	Cell line:shIDH1 | Labelint time (hours):1	Cell line:shIDH1 | Labelint time (hours):1	Cell line:shIDH1 | Labelint time (hours):1	Cell line:pLKO | Labelint time (hours):3	Cell line:pLKO | Labelint time (hours):3	Cell line:pLKO | Labelint time (hours):3	Cell line:shIDH1 | Labelint time (hours):3	Cell line:shIDH1 | Labelint time (hours):3	Cell line:shIDH1 | Labelint time (hours):3
2PG/3PG	33064.3	35636.4	36890.4	58025.2	43522.9	37649.6	31564.5	33275.7	44136.1	38741.6	46773.1	37794.1	32109.6	32119.6	30494.0	39985.7	35031.3	32471.9
2PG/3PG_13C_1																		
2PG/3PG_13C_2	2575.2	487.2		907.7	1534.7	2182.7												
2PG/3PG_13C_3																		
6PG	613909.5	623479.9	596357.1	580167.7	575095.9	548509.3	1061142.7	1031559.0	1087622.8	1160187.5	1235942.5	1136961.3	1106989.4	1075356.4	985458.0	1286145.4	1172306.4	1112138.9
6PG_13C_1	17956.2	17586.6	17232.7	14760.5	16455.6	12072.9	95627.3	93923.7	102526.8	135904.4	145416.0	121574.9		108621.2	110809.0	167567.9	137427.6	148857.7
6PG_13C_2	2978.2	3915.0	3627.3		22351.9	1982.1	160542.0	174790.8	174373.1	233280.9	244068.1	204023.3	179454.5	163420.0	154946.6	251974.5	216351.1	212815.8
6PG_13C_3							19816.6	20899.7	20321.4	39804.1	39744.5	29275.8	28129.5	26499.7	22730.5	45870.0	35519.0	37566.1
6PG_13C_4	55.2	4.1					8342.7	9823.3	8789.0	15300.9	15150.7	12853.7	10435.3	10036.2	8626.2	19634.9	12140.1	15770.1
6PG_13C_5					1327.6			317.4		1268.2	2467.3	725.9	253.6					
6PG_13C_6																		
aCoA	122978.8	79398.3	103555.6	220950.3	172090.5	172518.1	29283.3	45554.4	58710.9	55530.6	63902.6	32776.0	103571.3	100236.7	68145.3	147328.0	104858.2	117203.7
aCoA_13C_1	2190.2	841.0	4772.6	7539.2	2521.4	1664.4			504.5	1557.0	6268.5	2570.4	897.5	1620.3		3220.4	767.5	3502.5
aCoA_13C_2							5715.8	5998.7	7825.0	25276.5	32281.5	10807.8	11052.8	9537.1	7535.1	26811.3	22705.1	23370.2
ADP	5701738.7	4640250.6	5192029.8	8284796.2	7061625.2	6396391.8	4329495.6	4197460.2	3583907.8	5253375.1	6455186.7	5067419.3	5027773.3	4857151.9	4188767.2	6114536.9	5569574.6	5459827.9
ADP_13C_1																		
ADP_13C_2		4352.7	1006.0		304.7	3808.2	16090.1	14727.4	17871.7	13972.8	23667.2	15195.5	11183.8	15268.5	15090.2	20239.5	15003.6	13910.5
ADP_13C_3	1986.9	1623.6	822.5	5654.9		81.4	125.9			1359.7	4776.4	553.9	2410.3	1034.2	1420.6	1826.1	71.4	3385.8
ADP_13C_4																		
ADP_13C_5																		
AMP	18822751.8	16727021.1	17393002.3	22197201.5	22583663.3	20613328.0	13307124.8	11797774.9	12341553.7	17094804.5	17584477.9	14723934.0	15571441.8	15761542.2	12649991.3	17920244.7	17451159.4	18241280.2
AMP_13C_1																		
AMP_13C_2	4320.9	2676.7	21272.8	2372.9	22820.2		32291.4	28364.1	34832.6	48179.0	50198.0	41226.6	34706.1	27335.9	30467.1	33490.3	37033.6	45466.0
AMP_13C_3	3289.3	1663.1		592.4	308.0				1340.3	3569.4		1709.2	750.4	3607.4		3140.5	922.9	2499.9
AMP_13C_4						158.2												41.5
AMP_13C_5																		
ASP	2666478.4	3062927.5	2934195.6	3105425.4	3208926.2	2905632.9	5455914.3	4913779.9	5048179.5	5394912.6	5909371.8	6127893.3	6223121.3	6146932.5	5456827.6	6125871.3	6396864.5	6431184.1
ASP_13C_1	8162.1	6392.1	4806.2	6099.1	8269.3	3415.8	97624.6	98415.6	104137.5	143452.7	148742.0	152092.8	160370.8	150737.3	145500.9	209021.3	212058.0	227775.3
ASP_13C_2	6991.5	3830.4	3259.7		10101.8	8868.9	377680.0	366514.0	370803.5	515442.4	547507.6	508560.8	470444.4	446532.6	366370.8	546059.2	542612.5	600328.0
ASP_13C_3	5232.3	1312.1		2913.3		3564.8	39328.1	37496.5	28805.5	52979.6	63756.5	49927.9	43006.0	44374.3	34683.1	67393.6	61052.5	69968.5
ASP_13C_4										2791.6	3543.9	1324.9	712.3		961.4	6416.6	6508.2	5605.5
ATP	587767.0	467973.5	453305.2	979140.6	810824.0	821947.7	489928.4	575508.5	381614.1	598039.4	1047246.9	618221.4	500803.5	431064.8	455418.3	684822.8	557718.7	458082.8
ATP_13C_1	8352.8	7469.2	4883.9	10238.6	9128.5	3316.8	6127.7	6107.8	3044.2	3931.6	8124.7	11401.0	6312.8	6309.5	4968.5	3927.4	7488.8	4649.8
ATP_13C_2		207.3	627.6	1183.5	1272.5	2109.5	636.6	2463.3		1276.5	5744.5	3332.4	2308.6	1935.5	3734.8	3424.3	2575.8	1229.2
ATP_13C_3	2017.1	3638.0	3804.6	3879.5	3494.8	4566.1	3781.3	2619.4	3786.3	2773.2	5424.2	1571.5	2241.2	615.1	911.4	6090.1	2211.6	344.1
ATP_13C_4				1940.4		1077.3	632.0					535.4				1587.1		884.4
ATP_13C_5																		
CIT/ICIT	10473943.3	11647476.1	10360534.3	14396837.2	12114530.8	14086381.8	7321395.3	7702584.5	8590187.3	7424845.7	8375078.9	7695368.5	7149599.2	8021822.3	7165538.3	8259703.2	8239323.0	8327405.2
CIT/ICIT_13C_1	117715.9		81048.5	10263.8	95662.6		169417.8	137844.3	258287.0	293041.7	340364.4	276262.1	277922.9	245557.2	249839.0	357893.1	323032.4	376349.0
CIT/ICIT_13C_2	32277.2	27078.0	25360.5	12132.4	30383.6	31691.0	2885442.4	3595605.6	3718049.0	4353624.8	4861206.9	3569422.5	2843191.9	3084304.2	2907948.9	3486462.5	2918835.1	3277978.9
CIT/ICIT_13C_3	2725.6	1415.5	2870.1	6471.2	3400.8	5241.8	148350.7	160544.3	125350.6	240329.6	167279.7	244368.4	180524.2	157417.6	126981.8	265974.3	242266.1	280408.7
CIT/ICIT_13C_4							220706.5	235379.0	213099.0	417774.2	379078.5	293565.3	170293.1	220387.0	176524.5	271048.0	300884.0	259180.7
CIT/ICIT_13C_5							22555.9	24453.4	27891.3	52214.7	63243.8	36706.2	32075.1	17921.8	20819.0	55049.6	41169.1	48655.2
CIT/ICIT_13C_6								548.5		4184.0	4967.2	2041.2	2429.1		763.3	2538.2	1515.1	3674.9
E4P	93495.6	100872.6	101998.8	105232.4	99215.5	105015.7	57775.4	58090.8	67787.7	63291.1	65227.9	44167.5	71010.4	70703.4	56756.5	57064.0	54452.5	48132.6
E4P_13C_1																		
E4P_13C_2																		
E4P_13C_3																		
E4P_13C_4																		
FBP	819948.4	592760.6	584267.9	1355625.2	1059125.5	1035047.6	422073.1	463020.7	374282.7	538554.4	993939.4	485762.4	496911.1	394501.8	395799.2	561576.5	532369.3	385293.4
FBP_13C_1	7749.1	7155.3	1967.7	12638.3	10334.3	8039.3	8604.5	7615.5	3632.4	7235.0	21544.0	7073.4	6647.0	4486.5	8426.9	7828.1	6798.8	3800.6
FBP_13C_2	3664.0	1090.8	2747.0	8231.1	6272.6	4578.9	3114.4	1718.9	2599.9	3210.3	7730.6	3273.9	2816.4	4881.6	3770.8	3318.9	4272.0	1773.8
FBP_13C_3																		
FBP_13C_4																		
FBP_13C_5																		
FBP_13C_6																		
G3P	98115.2	91471.2	86912.9	75685.7	78214.1	67550.8	58256.0	43612.6	53938.6	63244.4	54794.2	52084.8	65789.0	60291.3	65128.3	76510.2	74656.4	70179.3
G3P_13C_1																		
G3P_13C_2																		
G3P_13C_3																		
G6P/F6P	3334184.4	3154629.1	3187308.4	3688889.7	3047958.9	3395112.3	1478085.6	1669388.4	1629740.1	1508501.1	2082627.7	1208158.5	2043053.9	1798339.5	1632468.1	1750037.3	1531077.9	1312863.6
G6P/F6P_13C_1	31263.4	13598.9	800.7	25660.7	24808.9	489.9	7945.7	17576.1	7899.6	10826.7	15073.1	13411.3	11663.9	13044.1	12188.9	11989.2	15558.3	6566.0
G6P/F6P_13C_2																		
G6P/F6P_13C_3	4735.0	3877.2	1843.3	5444.4	4156.5	4444.6	2269.0	2097.5	2877.4	202.0	3299.1	2520.0	341.5	1474.8			2154.3	2899.5
G6P/F6P_13C_4																		
G6P/F6P_13C_5																		
G6P/F6P_13C_6											1223.9							
GI_OH3P	82281.5	44408.7	59804.8	230146.7	142868.0	119515.5	36024.0	57283.2	111844.0	284265.5	394797.5	73832.5	118843.1	84158.6	54306.6	170978.4	97690.5	143364.6
GI_OH3P_13C_1					121.0			203.6		74.2								1777.9
GI_OH3P_13C_2			2514.6			2999.4		110.5			2049.7	48.4			149.5			
GI_OH3P_13C_3																		
GLU	7561691.5	8499688.6	8139128.5	8933081.7	8761449.5	7907856.7	5855323.1	5595990.7	5806294.3	6438846.2	6997665.6	6721993.9	7481188.9	6647505.3	6322365.2	7664440.1	7644203.5	7868122.2
GLU_13C_1	20339.2	3003.4	16684.3	16176.9	16136.6	21458.0	156757.1	150699.7	157717.4	224545.1	254969.6	212652.2	215069.1	230023.7	256876.4	259116.8	229722.0	322620.9
GLU_13C_2	654.9	678.0		1844.8	3609.9	1747.2	1380571.0	1485767.4	1545198.6	1975461.7	2309298.4	1762667.7	1744990.5	1741849.2	1609991.1	2149636.7	2117644.1	2327494.1
GLU_13C_3			241.2				86903.9	86591.2	88173.2	154472.9	174344.8	127511.9	133374.9	118899.8	117146.1	202433.3	169388.0	191576.7
GLU_13C_4							65486.2	65925.6	69341.5	119601.9	145885.1	97111.9	98928.4	85195.8	85975.5	152727.0	121058.8	142192.1
GLU_13C_5							2922.0	898.5	4122.7	8744.9	11093.5	6313.1	5998.9	5458.9	5175.1	17669.6	9550.4	10353.5
LAC	1316246.6	765940.8	1130747.3	2031946.7	1757441.4	1668463.3	442684.9	494453.3	600204.7	608873.9	1006959.9	653599.4	782771.8	725471.8	554998.6	1113549.7	922187.7	981906.1
LAC_13C_1																		
LAC_13C_2																		
LAC_13C_3																		
MAL	7108501.4	7132702.9	7108694.4	8657604.0	8428157.3	7643632.9	9776389.9	8974627.4	9332705.0	11808343.5	13027797.0	11080540.5	10153203.6	9678892.8	8941695.3	12109459.9	11402726.4	11172326.0
MAL_13C_1	23538.8	2300.1	149.8	13078.0	1425.0		166332.3	194914.2	216127.1	338524.0	337337.7	275053.4	292651.8	250126.5	213617.8	417387.8	333545.0	372010.1
MAL_13C_2	5633.5	806.4	6952.2	4140.1	4585.1	5851.7	688914.3	727881.2	697238.6	1225423.7	1320152.0	940661.9	759112.0	746302.2	591380.8	1207815.4	1031660.4	992900.4
MAL_13C_3							50667.4	65799.8	70486.6	136795.7	152111.8	103131.3	79095.3	72897.3	65619.9	150511.0	122725.8	140094.5
MAL_13C_4						915.8	4210.8	6407.9	14210.4	16054.9	21113.1	11066.6	14197.0	8345.8	4822.9	23378.2	19222.8	16143.6
mCoA	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5	1.5
mCoA_13C_1																		
mCoA_13C_2																		
mCoA_13C_3																		
NAD	1002183.8	904590.3	919532.3	1002128.3	948736.9	883854.6	758337.9	692627.2	674551.6	672382.0	733041.3	685644.1	811823.6	795859.2	717895.5	807128.3	698425.8	721066.7
NAD_13C_1	1222.9	1797.5	3004.7			9186.1				999.2	3835.7	4420.5	5416.7	6737.4	7555.1	7755.8	11976.3	2418.1
NAD_13C_2	1396.1					20.2				2120.8			1555.0		909.6		1751.5	757.3
NAD_13C_3		793.2		713.5							199.0							
NAD_13C_4																		
NAD_13C_5																		
NADH	514622.3	401252.5	455269.9	786828.1	753505.7	739550.9	451165.7	504965.3	776954.4	855893.9	879146.5	585191.5	633872.9	659544.5	466619.3	763391.9	634233.7	778814.2
NADH_13C_1	5185.9	2132.2	7205.1	4489.2	2208.8	8017.5			8276.7	159.5		1197.7	4460.6	172.1	3837.1	3498.5	14165.2	6385.0
NADH_13C_2	1529.0	3243.0	661.1	5774.3	3602.7	919.1	2018.6	801.9	2980.5	6022.8	6518.8	4487.7	2419.7	3467.0	1789.1	5950.1	1193.5	4092.9
NADH_13C_3															445.8			
NADH_13C_4	6484.6	4614.7	3836.7	17085.9	15792.5	14274.9	1576.8		4206.0	13929.8	9651.4	9173.5	6344.6	2626.1	584.4	13538.1	8404.0	12781.2
NADH_13C_5																		
PEP			1092.2	1594.7	1954.2	2451.6			3709.6		1079.0	1901.6		2792.1	1571.8	1804.5	3510.2	1748.3
PEP_13C_1																		
PEP_13C_2																		
PEP_13C_3																		
R5P/X5P	341254.4	320923.8	309060.0	429694.3	383922.6	363337.5	245842.2	319784.2	331714.9	323223.7	388845.3	310182.8	299267.4	250686.7	239885.6	252023.3	228512.2	205677.3
R5P/X5P_13C_1	2141.2	5207.5	5827.4	4805.8	3586.4	7232.3	4254.8	4037.7	4868.8	3008.6	5538.2	4941.4	5743.0	5355.5	4158.2	5936.0	3257.6	5822.0
R5P/X5P_13C_2																		
R5P/X5P_13C_3																		
R5P/X5P_13C_4						1706.5					1411.0		905.6					
R5P/X5P_13C_5																		
S7P	391879.5	445976.6	375548.5	432159.9	368141.4	432457.0	374777.7	462021.1	461553.9	314671.7	374837.4	327878.5	457097.0	372976.7	390597.5	303655.2	283832.6	210544.7
S7P_13C_1	2887.2	1884.7	6070.9		3039.8				14137.6	284.4	7376.2		7342.9			4430.9	4186.3	20601.5
S7P_13C_2					249.3			987.5										
S7P_13C_3																		
S7P_13C_4												1793.7						
S7P_13C_5																		
S7P_13C_6																		
S7P_13C_7																		
SUC	559641.7	501886.8	521778.0	852095.9	817452.1	731169.2	621980.8	594276.9	670221.3	903598.3	991554.2	782901.8	768681.9	724958.0	583156.1	947430.7	809789.9	878164.5
SUC_13C_1		1314.8	91.6	4111.8	1889.5	2002.6	25916.6	25369.5	24551.2	57669.8	65210.6	45298.0	36005.0	33052.5	27269.7	61462.3	49328.7	51328.9
SUC_13C_2																		
SUC_13C_3																		
SUC_13C_4																		
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Full name	PubChem CID
2PG/3PG	2 or 3-phosphoglycerate	724
2PG/3PG_13C_1	2 or 3-phosphoglycerate	724
2PG/3PG_13C_2	2 or 3-phosphoglycerate	724
2PG/3PG_13C_3	2 or 3-phosphoglycerate	724
6PG	6-Phosphogluconate	91493
6PG_13C_1	6-Phosphogluconate	91493
6PG_13C_2	6-Phosphogluconate	91493
6PG_13C_3	6-Phosphogluconate	91493
6PG_13C_4	6-Phosphogluconate	91493
6PG_13C_5	6-Phosphogluconate	91493
6PG_13C_6	6-Phosphogluconate	91493
aCoA	Acetyl-CoA	444493
aCoA_13C_1	Acetyl-CoA	444493
aCoA_13C_2	Acetyl-CoA	444493
ADP	Adenosine diphosphate	6022
ADP_13C_1	Adenosine diphosphate	6022
ADP_13C_2	Adenosine diphosphate	6022
ADP_13C_3	Adenosine diphosphate	6022
ADP_13C_4	Adenosine diphosphate	6022
ADP_13C_5	Adenosine diphosphate	6022
AMP	Adenosine monophosphate	6083
AMP_13C_1	Adenosine monophosphate	6083
AMP_13C_2	Adenosine monophosphate	6083
AMP_13C_3	Adenosine monophosphate	6083
AMP_13C_4	Adenosine monophosphate	6083
AMP_13C_5	Adenosine monophosphate	6083
ASP	Aspartate	424
ASP_13C_1	Aspartate	424
ASP_13C_2	Aspartate	424
ASP_13C_3	Aspartate	424
ASP_13C_4	Aspartate	424
ATP	Adenosine triphosphate	5957
ATP_13C_1	Adenosine triphosphate	5957
ATP_13C_2	Adenosine triphosphate	5957
ATP_13C_3	Adenosine triphosphate	5957
ATP_13C_4	Adenosine triphosphate	5957
ATP_13C_5	Adenosine triphosphate	5957
CIT/ICIT	Citrate or Isocitrate	311
CIT/ICIT_13C_1	Citrate or Isocitrate	311
CIT/ICIT_13C_2	Citrate or Isocitrate	311
CIT/ICIT_13C_3	Citrate or Isocitrate	311
CIT/ICIT_13C_4	Citrate or Isocitrate	311
CIT/ICIT_13C_5	Citrate or Isocitrate	311
CIT/ICIT_13C_6	Citrate or Isocitrate	311
E4P	Erythrose 4-phosphate	122357
E4P_13C_1	Erythrose 4-phosphate	122357
E4P_13C_2	Erythrose 4-phosphate	122357
E4P_13C_3	Erythrose 4-phosphate	122357
E4P_13C_4	Erythrose 4-phosphate	122357
FBP	Fructose 1,6-bisphosphate	21125049
FBP_13C_1	Fructose 1,6-bisphosphate	21125049
FBP_13C_2	Fructose 1,6-bisphosphate	21125049
FBP_13C_3	Fructose 1,6-bisphosphate	21125049
FBP_13C_4	Fructose 1,6-bisphosphate	21125049
FBP_13C_5	Fructose 1,6-bisphosphate	21125049
FBP_13C_6	Fructose 1,6-bisphosphate	21125049
G3P	3-phosphoglyceraldehyde	729
G3P_13C_1	3-phosphoglyceraldehyde	729
G3P_13C_2	3-phosphoglyceraldehyde	729
G3P_13C_3	3-phosphoglyceraldehyde	729
G6P/F6P	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_1	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_2	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_3	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_4	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_5	Glucose 6-phosphate or fructose-6-phosphate	5958
G6P/F6P_13C_6	Glucose 6-phosphate or fructose-6-phosphate	5958
GI_OH3P	3-Glycerophosphate	754
GI_OH3P_13C_1	3-Glycerophosphate	754
GI_OH3P_13C_2	3-Glycerophosphate	754
GI_OH3P_13C_3	3-Glycerophosphate	754
GLU	Glutamate	611
GLU_13C_1	Glutamate	611
GLU_13C_2	Glutamate	611
GLU_13C_3	Glutamate	611
GLU_13C_4	Glutamate	611
GLU_13C_5	Glutamate	611
LAC	Lactate	612
LAC_13C_1	Lactate	612
LAC_13C_2	Lactate	612
LAC_13C_3	Lactate	612
MAL	Malate	525
MAL_13C_1	Malate	525
MAL_13C_2	Malate	525
MAL_13C_3	Malate	525
MAL_13C_4	Malate	525
mCoA	Malonyl-CoA	10663
mCoA_13C_1	Malonyl-CoA	10663
mCoA_13C_2	Malonyl-CoA	10663
mCoA_13C_3	Malonyl-CoA	10663
NAD	Nicotinamide Adenine Dinucleotide oxidized	15938971
NAD_13C_1	Nicotinamide Adenine Dinucleotide oxidized	15938971
NAD_13C_2	Nicotinamide Adenine Dinucleotide oxidized	15938971
NAD_13C_3	Nicotinamide Adenine Dinucleotide oxidized	15938971
NAD_13C_4	Nicotinamide Adenine Dinucleotide oxidized	15938971
NAD_13C_5	Nicotinamide Adenine Dinucleotide oxidized	15938971
NADH	Nicotinamide Adenine Dinucleotide reduced	439153
NADH_13C_1	Nicotinamide Adenine Dinucleotide reduced	439153
NADH_13C_2	Nicotinamide Adenine Dinucleotide reduced	439153
NADH_13C_3	Nicotinamide Adenine Dinucleotide reduced	439153
NADH_13C_4	Nicotinamide Adenine Dinucleotide reduced	439153
NADH_13C_5	Nicotinamide Adenine Dinucleotide reduced	439153
PEP	Phosphoenolpyruvate	1005
PEP_13C_1	Phosphoenolpyruvate	1005
PEP_13C_2	Phosphoenolpyruvate	1005
PEP_13C_3	Phosphoenolpyruvate	1005
R5P/X5P	Ribose-5-phosphate or xylulose 5-phosphate	77982
R5P/X5P_13C_1	Ribose-5-phosphate or xylulose 5-phosphate	77982
R5P/X5P_13C_2	Ribose-5-phosphate or xylulose 5-phosphate	77982
R5P/X5P_13C_3	Ribose-5-phosphate or xylulose 5-phosphate	77982
R5P/X5P_13C_4	Ribose-5-phosphate or xylulose 5-phosphate	77982
R5P/X5P_13C_5	Ribose-5-phosphate or xylulose 5-phosphate	77982
S7P	Sedoheptulose 7-phosphate	165007
S7P_13C_1	Sedoheptulose 7-phosphate	165007
S7P_13C_2	Sedoheptulose 7-phosphate	165007
S7P_13C_3	Sedoheptulose 7-phosphate	165007
S7P_13C_4	Sedoheptulose 7-phosphate	165007
S7P_13C_5	Sedoheptulose 7-phosphate	165007
S7P_13C_6	Sedoheptulose 7-phosphate	165007
S7P_13C_7	Sedoheptulose 7-phosphate	165007
SUC	Sucrose	5988
SUC_13C_1	Sucrose	5988
SUC_13C_2	Sucrose	5988
SUC_13C_3	Sucrose	5988
SUC_13C_4	Sucrose	5988
METABOLITES_END
#END