#METABOLOMICS WORKBENCH efahy_20151229_074144 STUDY_ID:ST000301 ANALYSIS_ID:AN000479 PROJECT_ID:PR000242
VERSION             	1
CREATED_ON             	December 29, 2015, 7:41 am
#PROJECT
PR:PROJECT_TITLE                 	DRW GBM Cell Line Metabolomics
PR:PROJECT_SUMMARY               	Profiling 13C glucose flux-based metabolome across GBM cell lines to determine
PR:PROJECT_SUMMARY               	metabolic predictors of radiation sensitivity
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Radiation Oncology
PR:LAST_NAME                     	Lawrence
PR:FIRST_NAME                    	Theodore
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	tsl@umich.edu
PR:PHONE                         	734-647-9955
#STUDY
ST:STUDY_TITLE                   	GBM Cell Lines Reproducibility Pilot Study
ST:STUDY_SUMMARY                 	GBM cell lines were plated onto 10 cm dishes at 100,000-200,000 cells per dish
ST:STUDY_SUMMARY                 	and allowed to grow for 3-4 days until confluency reached 50-70%. Media for all
ST:STUDY_SUMMARY                 	cell lines was DMEM with 10% FBS including 25 mM glucose, 6.2 mM glutamine and
ST:STUDY_SUMMARY                 	200 uM Oleic Acid (conjugated to BSA). 1-2 hours prior to tracer incubation,
ST:STUDY_SUMMARY                 	media was aspirated and fresh media was used. Immediately prior to tracer
ST:STUDY_SUMMARY                 	incubation, media was again aspirated and then cells were washed with warm PBS
ST:STUDY_SUMMARY                 	to remove unlabeled metabolites. Cells were then incubated with labeled tracer
ST:STUDY_SUMMARY                 	(DMEM with 10% FBS including 25 mM Uniformly labeled 13C-6 glucose, 6.2 mM
ST:STUDY_SUMMARY                 	unlabeled glutamine and 200 uM unlabeled oleic acid). After 2 hours of
ST:STUDY_SUMMARY                 	incubation with tracer, media was aspirated, cells were quickly washed with 15
ST:STUDY_SUMMARY                 	mL DI water, quenched with liquid nitrogen and then stored at -80oC until
ST:STUDY_SUMMARY                 	analysis.
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                    	10
ST:TOTAL_SUBJECTS                	28
#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           	SU0011935	S00017747	Cell Line:U-138	Date=11-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017748	Cell Line:U-138	Date=11-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017749	Cell Line:U-138	Date=11-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017750	Cell Line:L229	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017751	Cell Line:L229	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017752	Cell Line:L229	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017753	Cell Line:LN18	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017754	Cell Line:LN18	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017755	Cell Line:LN18	Date=13-Feb-2014
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017756	Cell Line:U-138	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017757	Cell Line:U-138	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017758	Cell Line:U-138	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017759	Cell Line:L229	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017760	Cell Line:L229	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017761	Cell Line:L229	Date=16-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017762	Cell Line:LN18	Date=17-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017763	Cell Line:LN18	Date=17-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017764	Cell Line:LN18	Date=17-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017765	Cell Line:U-138	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017766	Cell Line:U-138	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011935	S00017767	Cell Line:U-138	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017768	Cell Line:L229	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017769	Cell Line:L229	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011936	S00017770	Cell Line:L229	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017771	Cell Line:LN18	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017772	Cell Line:LN18	Date=20-Feb-2015
SUBJECT_SAMPLE_FACTORS           	SU0011937	S00017773	Cell Line:LN18	Date=20-Feb-2015
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:SAMPLE_TYPE                   	Glioblastoma cells
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Fluxomics analysis protocol-2015-03-11.docx
#CHROMATOGRAPHY
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_bottompheater-no insert.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 6520 QTOF
MS:INSTRUMENT_NAME               	Agilent Q-TOF 6520
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Area
MS_METABOLITE_DATA_START
Samples	S00017747	S00017748	S00017749	S00017750	S00017751	S00017752	S00017753	S00017754	S00017755	S00017756	S00017757	S00017758	S00017759	S00017760	S00017761	S00017762	S00017763	S00017764	S00017765	S00017766	S00017767	S00017768	S00017769	S00017770	S00017771	S00017772	S00017773
Factors	Cell Line:U-138	Cell Line:U-138	Cell Line:U-138	Cell Line:L229	Cell Line:L229	Cell Line:L229	Cell Line:LN18	Cell Line:LN18	Cell Line:LN18	Cell Line:U-138	Cell Line:U-138	Cell Line:U-138	Cell Line:L229	Cell Line:L229	Cell Line:L229	Cell Line:LN18	Cell Line:LN18	Cell Line:LN18	Cell Line:U-138	Cell Line:U-138	Cell Line:U-138	Cell Line:L229	Cell Line:L229	Cell Line:L229	Cell Line:LN18	Cell Line:LN18	Cell Line:LN18
2PG/3PG	3412.9		5296.0		3146.0		941.9	2136.8		6546.7	1566.8	931.8				997.7	761.7	862.7			2373.6		1020.1				
2PG/3PG_13C_1																											
2PG/3PG_13C_2																											
2PG/3PG_13C_3	11069.1	16581.8	6550.3	17157.8	15163.4	10686.1	18684.3	13108.8	13626.2	4152.3	6906.3	4645.3	7933.0	14838.2	18815.8	11316.8	18899.2	21147.0	8229.1	7575.2	3507.4	11947.4	10158.1	9615.8	7332.1	21355.5	6513.1
6PG	22399.8	16110.3	7599.2	11449.3	6936.4	7458.7	84842.0	67141.9	41166.4	8928.7	2493.6	3070.6	7410.4	11970.4	18513.3	37398.4	41212.1	45622.7	7566.2	13075.3	2292.7	8457.1	7801.5	6939.2	23940.0	38566.6	21002.6
6PG_13C_1																											
6PG_13C_2							1518.5	1178.1								1177.0		968.8									
6PG_13C_3	21.1	15.2	7.1	10.8	6.5	7.0			38.7	8.4	2.3	2.9	7.0	11.3	17.4		7.4		7.1	12.3	2.2	8.0	7.3	6.5	22.5	6.3	19.8
6PG_13C_4	4.6	3.3	1.6	2.3	1.4	1.5			8.4	1.8	0.5	0.6	1.5	2.5	3.8		9.7		1.6	2.7	0.5	1.7	1.6	1.4	4.9	9.1	4.3
6PG_13C_5	565.2		1160.5	1917.7	4673.1	2078.2	21875.1	17208.0	14585.9	1075.9	399.1		2679.5	1827.6	6273.4	17449.3	8970.6	16230.0	203.8			543.5	1832.7	1149.0	5006.2	12209.2	5139.7
6PG_13C_6	19312.9	26999.3	13300.0	42317.0	38041.6	38226.7	402932.7	294525.0	232367.6	14806.3	7705.8	5709.4	32051.3	38277.9	82140.3	144099.6	146670.7	228819.8	13137.9	21541.4	16744.3	30794.2	37840.9	30413.0	120150.0	210050.1	99698.8
ACOA	4862.5	3516.1	3867.1	4610.8	6885.2	3590.5	4684.5	2884.8	3335.4	3471.5	1821.4	1201.3	1900.4	3146.9	5199.7	4859.1	2308.0	3215.6	728.3			3727.2	1876.9	3789.7	2049.4	3512.2	4116.8
ACOA_13C_1																											
ACOA_13C_2																											
ADP	90107.1	79917.9	74649.7	97495.9	170217.2	88040.4	70177.0	59154.8	52275.7	60643.7	53015.0	43026.5	67051.5	101012.7	125240.5	99695.7	62750.2	72561.9	40678.1	62764.8	29932.2	89225.2	76774.0	88716.4	30577.1	57960.2	37470.9
ADP_13C_1	1335.3	6.1	822.1	349.7		180.6	868.9	949.6	303.8			197.7							205.1			254.5	81.9		200.0	529.3	864.9
ADP_13C_2																							176.2				
ADP_13C_3		11.6		9.5		10.4			3.5	27.5		3.6	9.9		38.2		9.5		3.2		5.6				1.7	1.3	
ADP_13C_4	11.1	28.4	0.9	35.2		31.6	5.1		19.1	19.1	1.5	15.6	23.8	7.7	41.9	12.9	22.2	0.8	14.8	1.0	10.5	9.3			11.2	21.5	14.8
ADP_13C_5	14438.7	13515.7	10068.6	22958.2	36238.8	22722.8	19758.2	16136.7	14807.7	9114.6	9405.6	7263.5	14721.2	20505.8	21535.7	16348.9	11290.7	14136.9	6764.9	10592.6	4292.5	21319.2	17092.8	18494.4	12575.2	22288.8	13130.9
AMP	14837.0	12933.2	16156.1	14888.8	20461.9	12570.6	14724.2	11459.5	8377.5	12386.8	6390.7	7442.7	9002.6	13371.0	19442.2	18874.8	8195.5	11191.6	6590.1	9119.8	6141.1	13585.9	9779.0	13002.5	9324.0	12315.9	10227.0
AMP_13C_1			846.6	81.9		167.1		544.3			54.7		481.3	18.0									433.7	169.5			
AMP_13C_2																											
AMP_13C_3																											
AMP_13C_4																											
AMP_13C_5																											
ASP	999550.2	1051268.0	755614.6	471731.6	331478.5	308858.9	185106.4	100899.6	98497.8	557767.9	385772.7	521108.3	164912.2	402958.9	365222.4	75851.9	67757.2	79871.5	395641.8	698773.6	324446.8	379548.1	322596.6	373687.9	101328.4	189264.5	78547.4
ASP_13C_1	2620.5	1067.0		785.4	3182.1	290.7			152.5	230.9	49.5	1692.5	506.8	2774.2	3678.1					2161.6		3691.4	2473.6	2338.5			
ASP_13C_2	18314.5	18570.4	15291.5	13922.2	11862.0	10270.8				6774.2	4950.5	6657.8	4433.9	15794.2	16575.4				4628.9	8275.3	4019.1	14801.6	11947.1	13321.2		2073.2	
ASP_13C_3																											
ASP_13C_4																											
ATP	896365.1	845999.1	809178.4	1269795.3	1441551.1	1118119.9	452505.5	396563.6	325351.1	612792.0	398095.2	502818.6	734911.0	1130483.3	1404934.9	341098.7	308837.7	339285.7	261522.1	602317.9	276661.6	1257804.2	918029.2	1190154.9	232616.1	468433.6	317919.8
ATP_13C_1			2506.4	2020.5		1248.0	763.4		774.8	3024.1	1165.6			1119.9			1020.2	905.4			829.9	6034.8	264.3		1340.6		
ATP_13C_2	759.4	3210.0	2097.5	2517.1	4658.1	3160.5	2914.5	573.7		1380.0	1120.5	1637.1	2690.2	1219.8	6263.5		179.7		235.8	460.4		3073.0	2126.0	1983.0		2569.6	1369.2
ATP_13C_3	2454.9	4048.8	5165.2	8409.0	9569.5	6792.3	5399.2	3181.3	2515.5	3196.6	2001.9	3469.7	5601.0	7355.5	9178.5	2170.4	1522.2	1813.5	1015.6	2099.1	757.9	7067.6	5091.6	6024.1	2399.7	5401.0	2790.5
ATP_13C_4	73.0		701.0	809.8	67.3	1485.7							191.7	102.6	332.0							1368.5	960.0	1285.0		284.0	
ATP_13C_5	133229.5	133860.0	122530.5	281398.2	302519.8	244113.0	131188.6	105741.2	93261.8	95744.3	62985.9	76877.2	147002.4	209703.2	279103.6	59596.2	54856.2	61007.8	35472.5	77431.6	35716.4	249582.5	182022.8	233219.9	68513.0	136284.4	93026.7
CIT/ICIT	994682.3	935171.4	849323.3	1459639.7	1604691.3	1387806.1	1405286.2	1598034.1	1165073.7	1002235.5	786714.2	741380.9	1410056.7	1468816.9	2381548.2	1355152.3	1344598.3	1598573.3	719993.3	1131305.0	874187.4	1544014.5	1338562.1	1377481.3	849044.0	1217287.7	1001919.4
CIT/ICIT_13C_1	10371.7	8310.2	5247.6	11226.7	12935.4	10696.7	5838.5	2300.1	2671.2	4181.8	2917.7	4741.2	13032.4	13159.5	14835.1		9068.3	7647.8	718.5	4181.1	5731.7	9154.1	7205.8	7530.0	5086.9	11099.1	3584.1
CIT/ICIT_13C_2	69416.5	79239.6	42449.5	171178.7	120371.4	125182.8	80774.6	55318.0	62558.3	21671.0	19302.0	19865.3	98993.2	146104.3	198905.3	29648.2	37583.0	37754.0	21796.0	37190.7	19054.9	165064.4	143310.8	153072.0	56052.2	112920.2	58225.8
CIT/ICIT_13C_3	1025.3	5790.4		28791.2	23135.4	22961.9	53388.1	37303.9	30302.6	234.4	212.8		18485.6	26251.9	34745.0	26328.7	30559.9	40620.2	1051.8	2943.1	1743.7	27523.0	23506.5	27694.8	17346.4	45738.5	18181.2
CIT/ICIT_13C_4																											
CIT/ICIT_13C_5	2333.3	2496.9	1571.3	7972.0	5483.7	6283.1	3490.5	3747.8	5799.9	2249.8	1060.9	6.0	887.1	8675.1	13094.9	1301.1	2899.8	5790.8	1420.6	2126.1	1248.3	6411.7	2877.3	1420.8	5941.6	11736.8	4450.6
CIT/ICIT_13C_6	40853.9	17828.2	41493.8	29853.4	43551.4	19215.8	40255.3	33071.3	17069.2	43907.2	19660.6	22397.6	20540.3	29635.1	43220.6	31506.5	32979.3	30273.5	30417.1	32871.8	30976.8	18290.2	15550.5	22615.2	16200.3	27292.5	18972.5
E4P	2362.1	5407.4	7581.0	6289.7	5511.0	3422.3	4829.2	5471.8	6494.0	5478.3	3326.9	2412.2	4064.5	5180.8	7668.2	6388.3	3674.6	6105.7	5007.7	6773.6	3233.1	5566.8	5580.1	5034.8	5153.7	8137.2	5255.0
E4P_13C_1																											
E4P_13C_2																											
E4P_13C_3							1.7																				
E4P_13C_4							2287.7																				
FBP	9518.6	3188.9	28085.8	5053.8	17090.4	3314.8	8890.6	6080.3	3871.9	22450.7	7931.8	9395.5	5685.4	7046.4	8489.7	13841.0	6304.0	12098.5	3088.2	4964.7	6627.7	4933.0	1405.5	1696.5	4981.2	5132.5	944.7
FBP_13C_1																											
FBP_13C_2																											1235.2
FBP_13C_3	11.0	3.7	32.4	5.8	19.7	3.8	10.3	7.0	4.5	25.9	9.2	10.8	6.6	8.1	9.8	16.0	7.3	14.0	3.6	5.7	7.7	5.7	1.6	2.0	5.8	5.9	
FBP_13C_4	2.8	0.9	8.3	1.5	5.0	1.0	2.6	1.8	1.1	6.6	2.3	2.8	1.7	2.1	2.5	4.1	1.9	3.6	0.9	1.5	1.9	1.4	0.4	0.5	1.5	1.5	
FBP_13C_5	25901.5		38974.6		73351.4		9843.5	12779.0		43167.1	20241.5	2269.1	1680.4		6224.7	16252.9	12277.5	2336.5			11178.3						0.8
FBP_13C_6	2218.1	5173.9	39368.8	2487.9	59117.6	1907.3	88967.3	1489.8	70266.2	43681.3	2327.4	27069.4	37662.9	4841.4	4396.7	1970.1	77263.6	4318.7	28683.9	2690.6	24247.2	1939.5	43693.2	2528.7	58416.0	137346.7	54944.6
G3P	8001.4	5164.2	6050.6	11537.0	10371.5	8606.2	1812.8	1847.9		1713.2	1034.3	2219.6	7557.0	10937.9	15617.9	1376.1	1900.9	1195.6	2126.4	2417.2	1998.3	6794.4	8664.4	7336.3	1546.0		1787.6
G3P_13C_1	2796.2	1435.1	1085.9		2804.7	1244.6	2960.4	2059.4	1722.5				821.2		1019.7	3407.0	2964.7	3407.5		1344.0			735.4			2002.1	1285.1
G3P_13C_2																											
G3P_13C3	8474.6	7076.3	4564.6	19203.2	16703.1	16443.8	2378.9	2202.5	1562.5	2462.2	1947.4	3094.3	13712.5	19684.8	27950.1	1509.9	2293.3		3140.2	4804.5	2294.7	16905.2	16747.9	16843.1	1407.9	1380.6	1852.5
G6P/F6P	11188.8	10984.6	12978.3	10840.2	11739.4	7452.2	13023.9	9268.0	9271.1	12841.9	5882.5	4754.6	4352.7	7759.1	10389.1	9369.6	7770.2	8443.5	4537.3	5098.5	4206.9	7711.3	6818.4	7492.9	7587.4	15484.5	7369.6
G6P/F6P_13C_1																											
G6P/F6P_13C_2	1698.3	4716.8	2494.3	4222.0	5191.3	4081.6		4497.3	4058.5	5913.3	5214.5	4314.4	6786.8	5314.8	6458.5	5420.5	5443.7	5531.7	6520.8	6228.2	5204.6	5882.5	3733.4	3739.4	4637.5	5208.4	5977.0
G6P/F6P_13C_3							10.9																				
G6P/F6P_13C_4							2.2																				
G6P/F6P_13C_5	3302.0	2.3	1294.4	2551.1	2311.2	2.0	2680.2	1903.8	2063.6	1310.6	1941.9	1207.0	1970.8	1663.1	2362.8	1193.2	2119.2	2.6	1958.9	2017.8	2021.3	1885.4	1141.5	1798.8	1057.5	2.5	1271.7
G6P/F6P_13C_6	63835.3	67176.1	65130.3	73491.4	72564.6	62667.0	127934.0	89471.5	88750.0	49600.3	30179.8	37506.3	41767.4	69864.1	88892.4	86730.7	62631.5	70224.8	31737.5	48168.1	26716.3	64919.0	53535.2	55120.1	74463.4	129056.6	69827.4
Gl-OH3P	11532.8	10180.0	10182.5	15751.1	11276.0	10062.2	11069.1	6979.2	7906.0	9796.8	5448.3	6315.9	7739.4	10625.1	16381.0	8153.5	10885.0	10423.5	5449.5	8620.7	4324.6	10635.6	8687.5	9732.7	6146.5	14356.1	6176.3
Gl-OH3P_13C_1	2433.2	2001.8	1464.0	3265.3	3380.1	2331.2	4796.1	3732.9	2703.4	733.1		601.9	1067.6	2279.6	2501.4	5197.9	1039.2	1587.5	715.9	323.0	703.1	1683.0	2096.1	2935.6	2721.5	3454.2	2738.5
Gl-OH3P_13C_2																											
Gl-OH3P_13C_3	23500.8	24004.5	17234.3	23309.0	24943.1	21095.1	33939.1	27491.3	24312.1	13672.9	9651.1	13056.5	16565.5	22527.2	25834.0	32522.2	32441.7	35044.1	9310.5	15319.1	8944.8	24141.2	17432.9	15700.8	26815.7	43242.5	29116.1
GLU	4816636.2	5590808.9	4225810.6	5863257.7	4937711.1	4722280.7	3189357.7	2223996.2	2458819.5	3362606.0	2309008.5	2875286.3	2821785.8	5448985.9	5977994.6	2270729.1	1971794.3	2194332.2	2447590.3	4071941.6	1896289.5	5164015.5	4134649.0	4575019.0	2187807.4	3993079.5	2258540.0
GLU_13C_1	5040.4		5792.4	7819.7	9365.6	2605.1		908.6		327.1		2018.7	9839.2	13180.9	10688.4		1020.3	734.4			4712.5	5626.0	2817.0	8312.0	1441.8	5309.3	
GLU_13C_2	158567.3	177691.3	136931.8	196153.7	166699.9	156317.1	20502.6	13683.7	15977.0	71585.1	48202.3	60040.9	100826.9	201897.0	210081.7	10882.0	7762.7	8735.2	51228.9	87034.6	39264.4	202034.8	161847.6	178779.1	17800.9	38261.8	18265.7
GLU_13C_3	2586.5	5682.0	4293.9	23629.3	18519.0	16415.2	6239.8	3827.1	5224.7	930.7	2061.5	1592.7	10917.8	23468.4	24644.2	4231.1	4035.3	5759.2	1375.2	2816.1	1972.2	23726.1	17785.4	20534.9	4959.3	11481.0	5862.0
GLU_13C_4	1639.6	2071.6	2156.4	7261.4	6052.1	5876.5				553.9	506.9	392.0	4066.5	9061.4	8295.8					390.5		7777.5	7165.5	7835.3		2284.5	1020.6
GLU_13C_5		239.5		1294.5	1398.6	1395.0							724.8	3435.7	2672.7							2953.4	2773.1	2511.7		1601.1	
LAC	5953.5	8057.7	11024.0	4627.2	18428.1	10029.9	5080.4	11896.4	7997.5	15819.9	15967.6	12230.7	14153.5	15912.5	11871.1	13026.1	12617.9	15107.5	12943.6	12192.4	10352.2	10045.9	10086.3	7376.5	8837.7	7866.3	11657.7
LAC_13C_1	340.2							102.6	79.7									23.8				550.7				0.8	
LAC_13C_2																											
LAC_13C_3	1294.4	1646.3	1009.1	2226.0	2047.8	3210.3	1501.2	2372.4	2366.3	1168.0	1507.8	1310.9	1942.6	1575.8	2991.0	3269.5	2655.5	2986.5	1275.7	2158.4		3214.8	2801.3	2018.5	1306.5	2122.1	2626.3
MAL	808895.2	973834.1	699666.1	886799.4	836016.5	810618.9	628791.3	482670.3	524747.2	607610.7	455712.3	519886.7	550302.5	964179.9	996613.9	474980.4	395870.7	495840.0	500397.2	757356.3	416730.8	907671.4	718421.2	749888.1	409155.4	606808.8	432799.8
MAL_13C_1	3926.3	2184.8	1643.8	5780.0	3602.5	3482.0	1498.5				995.6	1077.3	2349.4	3915.4	5282.2	328.1	2522.5			2469.8	581.4	1687.1	2165.0	4135.2	1098.2	2870.4	965.5
MAL_13C_2	17310.6	20498.7	15476.4	31119.6	27338.8	29468.3	5983.9	4513.0	6867.4	7770.6	5677.8	8751.1	16714.4	27978.3	35624.5	5743.5	4453.4	5385.3	7284.6	11712.2	6627.4	30041.3	25296.5	27094.3	7836.9	13394.0	6669.1
MAL_13C_3	3941.4	5352.2	2644.1	26629.1	19816.4	19140.3	26437.1	17277.4	19400.9	1167.2	405.0	1058.4	13846.1	24156.9	27251.7	20000.8	20358.2	21985.6	2299.9	2337.8	1547.0	24215.6	18522.6	20350.7	21279.5	41795.8	21771.7
MAL_13C_4																			36248.6								
MCOA	4939.0	3571.5	3928.0	4683.4	6993.6	3647.0	4758.3	2930.2	3388.0	3526.2	1850.1	1220.2	1930.3	3196.4	5281.6	4935.6	2344.3	3266.2				3785.9	1906.4	3849.4	2081.7	3567.5	4181.6
MCOA_13C_1	456.9	2127.8		546.1			1514.2	1884.1								1667.9	1054.2	2416.2	1354.0	4221.2	2266.5	1960.2		499.0			97.2
MCOA_13C_2																											
MCOA_13C_3																											
NAD	64991.3	65743.1	79406.8	77890.8	105968.7	67169.2	58471.6	41856.6	45343.9	56456.2	36516.5	43255.8	48181.6	69381.7	86713.4	53839.6	33525.0	37459.1	25083.0	49792.2	21451.2	72039.2	58757.8	61641.1	34650.1	60908.5	37417.9
NAD_13C_1					650.7					789.1	357.9			82.7	21.9				152.0			486.1					
NAD_13C_2				726.2																							
NAD_13C_3		60.1																			95.3				96.5		
NAD_13C_4	371.2	50.2	54.0	55.9	89.3	54.4	42.1	32.3	31.6	51.1	32.0	33.1	35.8	548.8	72.6	42.9	25.3	28.3	22.4	38.4	17.1	61.8	41.5	50.6	27.6	50.0	30.5
NAD_13C_5	6989.7	6720.7	8689.9	11376.7	15687.8	10329.1	14439.4	10284.3	11491.1	4832.3	3345.3	4622.9	7208.9	7915.4	13833.6	16449.4	10530.9	11318.3	1034.3	4376.4	1596.2	11267.2	8330.4	10304.8	10245.1	17374.1	8233.5
NADH	6257.7	9331.8	7616.2	19300.3	13221.1	10743.5	23434.5	12541.7	19908.3	8448.2	4744.5	6070.9	5874.0	10892.8	13143.1	16288.6	22772.3	25429.0	8496.3	12739.8	4804.5	19367.4	16192.7	20081.6	12460.5	44020.5	13210.0
NADH_13C_1		737.5		798.3			399.8		768.9	139.8							529.1			440.1			307.4			83.9	
NADH_13C_2													2410.9	2439.0	3391.7		114.4	515.3		1228.5				1027.5		463.4	
NADH_13C_3		42.7			59.1	47.9	105.5	56.2	90.1							72.0			37.2			86.5	73.0		55.3		59.1
NADH_13C_4		11.5		20.0	11.0	8.6	22.7	11.0	21.1					2.0		10.8	20.4	16.7	4.3			16.2	15.8	13.1	8.9	35.4	11.5
NADH_13C_5		739.6		2598.3	1589.1	720.0	5175.8	2543.6	5457.4					1171.4		4404.3	7029.6	7364.3	513.8			2171.0	1618.8	1851.6	3304.9	11552.6	2935.6
PEP																											
PEP_13C_1																											
PEP_13C_2																											
PEP_13C_3																											
R5P/X5P	2142.7	1906.8	1921.5	4123.5	2228.6	2186.0	3738.2	2763.4	4006.1	643.3	762.2	611.9	1643.5	3484.7	4945.1	2611.8	1203.4	2891.3	526.0	1607.8	877.8	1547.8	2338.7	1551.5	2441.7	2109.7	1890.4
R5P/X5P_13C_1		250.2			434.5	517.4	98.6	1170.6	40.2	405.6	305.4	176.7	283.2	135.6	60.6	675.6	555.6			412.6		212.0	68.7	814.2	301.8	1080.3	610.9
R5P/X5P_13C_2																											
R5P/X5P_13C_3	376.3		1.1	2.4														1.7	0.3		569.3						
R5P/X5P_13C_4	24002.8	0.4	4511.5	0.6	8376.9	0.6	7688.0	4206.1	0.7	12273.7	6474.9	2359.7	0.4	0.6	8276.1	13385.8	7639.0	13924.2	0.1	0.4	2979.0	0.3	0.4	0.6	0.5	0.8	0.6
R5P/X5P_13C_5	19851.9	17966.3	15869.3	22600.5	25249.9	16163.5	98449.1	67443.6	62123.6	9076.0	6235.4	8439.2	11934.0	20175.2	21503.0	62563.9	36543.3	40951.2	7018.7	12668.2	7371.9	14542.9	12912.5	15203.4	27639.3	49457.4	26251.3
S7P	4222.0	6301.5	5252.5	9634.5	10438.1	6160.2	18302.8	14448.1	15606.4	6203.7	1093.8	2199.8	1079.7	3663.4	7303.8	15714.3	13157.5	15065.3	1756.0	4294.7	1176.6	7381.6	4225.7	3768.6	12919.9	25775.0	12875.0
S7P_13C_1																											
S7P_13C_2																											
S7P_13C_3																											
S7P_13C_4																											
S7P_13C_5	5.9	7.2	5.2	9.2	8.7	7.7	7.0	5.6	5.5	7.4	5.9	6.1	6.1	8.9	10.7	7.0	4.7	8.1	5.9	8.7	7.0	8.2	6.2	7.4	6.2	8.0	6.1
S7P_13C_6	1.7	2.1	1.5	2.7	2.5	2.2	2.0	1.6	1.6	2.1	1.7	1.7	1.8	2.5	3.1	2.0	1.3	2.3	1.7	2.5	2.0	2.3	1.8	2.1	1.8	2.3	1.8
S7P_13C_7	6185.9	7230.4	6936.3	9483.3	7290.7	6445.3	17428.2	11161.9	12882.9	4449.3	2619.8	3217.8	4476.6	8267.1	8157.6	12758.5	10783.5	13663.8	2742.3	4405.8	2388.6	6849.7	4394.9	5672.5	8865.6	17109.0	9373.9
SUC	40201.6	50001.7	34407.0	61492.4	68195.8	61773.3	3712.3	41641.2	37640.1	45715.9	39990.4	35297.3	49662.7	68728.8	73353.2	46849.8	43634.1	52597.1	42106.1	50089.1	42018.3	67280.7	52089.8	52258.8	39621.5	45101.7	47156.1
SUC_13C_1	297.6	140.9		4046.5	3159.3	4134.1	6772.9	3174.7	4188.4		694.4	9.6	1901.1	5245.3	3611.0	4237.5	3563.0	3849.3	602.8	511.6		3362.8	4013.4	4938.3	4625.1	9078.2	3468.5
SUC_13C_2																											
SUC_13C_3																											
SUC_13C_4																											
GDP	9651.1	8008.4	14290.7	8568.6	19748.8	8017.2	12251.1	8682.1	7606.6	17096.6	8215.3	6494.4	8039.1	8549.0	11908.5	13023.1	7999.0	9583.2	4145.7	6192.9	4715.4	9025.5	7064.8	7270.6	4719.8	7927.0	4853.0
GDP_13C_1																											
GDP_13C_2		190.9	67.5	287.3		118.9	65.0	73.3	122.1					155.4	49.9		46.9	191.3		196.9	95.9	145.0	324.8	61.0	152.4	60.4	
GDP_13C_3	301.8		270.9	373.6	315.7	273.4	339.5	223.9	444.3	15.8	11.5	10.6	429.3	336.3	708.5	243.3	219.3	711.6	235.6	300.3	192.9	604.2	255.4	182.8	210.0	252.6	240.1
GDP_13C_4	288.1				265.4						2.1	1.4				218.3	153.5										
GDP_13C_5	237.6	3422.7	1371.4	4154.7	6699.0	4228.2	3619.8	2743.7	3024.4	1643.8	217.5	995.5	2699.8	396.6	5121.4	4601.0	2816.6	3291.3	873.3	286.2	204.1	273.3	3102.3	3201.5	1534.3	3407.0	180.6
GMP	3875.1	5638.0	6718.0	3831.6	9992.1	5969.4	3312.2	4895.4	1534.8	7740.5	1719.6	1099.7	3489.8	3295.0	10884.6	4417.3	1728.6	2616.0	487.6	2448.4	738.8	4776.1	2506.3	3068.8	1707.6	1458.4	3103.6
GMP_13C_1																											
GMP_13C_2																											
GMP_13C_3																											
GMP_13C_4																											
GMP_13C_5																											
GTP	77321.5	71375.7	78311.5	80869.1	101701.3	79001.4	60405.4	62158.0	44983.5	66387.3	35884.1	40102.1	52244.2	82028.0	91281.8	42727.5	38750.7	46776.3	24320.6	47171.2	25399.2	82181.3	55395.9	73448.6	32981.6	62960.2	43578.6
GTP_13C_1	308.7																								32.1		
GTP_13C_2																								155.5			
GTP_13C_3	52.1	598.2	492.8	1204.0	319.6	1414.9	671.5	160.1	225.5	289.4	200.8	168.3	153.3	694.1	326.7	243.5	540.3	259.6	239.6	619.5	159.4	839.3	192.2	719.7	434.9	293.1	91.3
GTP_13C_4	1079.1	388.9	777.3	281.0	1942.5	2375.8	241.5	635.1	245.3	320.4	161.4	419.6	320.4	2003.3	2004.8	229.0	136.6	222.7	220.9	1134.1	206.6	2016.9	1944.8	1741.2		286.5	357.2
GTP_13C_5	30420.7	29105.5	27603.0	51231.6	56994.4	47916.2	35067.8	30196.3	24761.5	21955.0	15088.1	15933.1	27471.3	42577.3	55703.7	21177.5	15508.9	25472.6	9396.1	18800.7	9481.1	44064.7	28013.4	38477.6	19175.9	38196.4	21809.1
CDP	4672.8	14257.5	4140.1	8585.8	3871.3	5878.6	5063.8	5400.0	3540.7	7320.2	3828.7	3697.5	3402.7	4788.9	11733.7	6547.3	6248.5	3019.6	3596.1	2807.6	1854.9	3162.6	4601.2	2915.1	1937.3	4851.8	3363.5
CMP	3006.2	2587.6	2260.4	559.3	1082.0	1501.4	1189.6	214.7	1086.1	932.3	721.6	1308.5	997.4	958.1	1215.6	742.1	559.9	1137.3	2674.3	1694.9	544.6	754.1	1383.7	1870.7	1302.3	1263.5	1219.2
CTP	83597.1	85070.1	79907.7	92639.5	84313.4	59495.0	62945.7	52455.5	73529.1	69744.5	76993.7	68663.1	62240.5	78390.5	48998.2	58789.3	49750.5	40658.2	74751.0	63700.2	38330.7	85367.5	77607.1	102896.0	47379.6	66385.2	66697.6
TDP																											
TMP	347.3	207.6	304.7	619.2	259.5	760.7	470.9	417.0	410.3	265.9	226.2	278.7	710.6	211.7	214.3	218.1	205.8		433.0	225.3	224.0	310.2	235.6	296.5	262.1	243.6	206.2
TTP	15993.0	13585.3	8303.7	15041.1	15589.0	10244.6	9277.8	7908.7	13188.1	12512.8	13822.7	11103.9	11444.8	14518.2	7177.9	8699.9	9031.8	2059.9	11879.0	10808.3	7310.6	14453.8	13288.5	17710.5	6097.9	10100.9	9800.8
UDP	12996.1	12426.5	13682.5	23594.2	13395.6	17410.5	17785.2	13792.2	13191.1	17899.7	11890.7	16212.6	11128.8	16888.9	29656.8	21389.2	19768.3	11578.1	15962.8	9881.7	8498.9	11358.4	13050.0	10758.0	9058.3	15304.6	12419.9
UMP	1661.7	1891.0	2239.6	2337.4	2232.3	2110.3	1636.3	1840.7	598.3	1672.9	1905.6	1946.6	854.0	2618.0	3408.8	2178.1	2251.3	1438.9	2010.1	1378.8	1275.9	2471.5	2152.6	2462.0	1000.3	3688.4	3406.6
UTP	257911.2	213921.5	211133.6	230072.4	205274.6	157041.6	169235.2	126238.6	191264.7	169989.1	188267.4	163794.1	144870.8	185536.9	115843.9	143126.4	123609.7	96031.6	198220.6	163903.1	105567.9	187066.4	181291.8	245373.0	107364.4	162404.7	153792.0
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_13C3	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
Gl-OH3P	3-Glycerophosphate	754
Gl-OH3P_13C_1	3-Glycerophosphate	754
Gl-OH3P_13C_2	3-Glycerophosphate	754
Gl-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
GDP	GDP	8977
GDP_13C_1	GDP	8977
GDP_13C_2	GDP	8977
GDP_13C_3	GDP	8977
GDP_13C_4	GDP	8977
GDP_13C_5	GDP	8977
GMP	GMP	6804
GMP_13C_1	GMP	6804
GMP_13C_2	GMP	6804
GMP_13C_3	GMP	6804
GMP_13C_4	GMP	6804
GMP_13C_5	GMP	6804
GTP	GTP	6830
GTP_13C_1	GTP	6830
GTP_13C_2	GTP	6830
GTP_13C_3	GTP	6830
GTP_13C_4	GTP	6830
GTP_13C_5	GTP	6830
CDP	CDP	6132
CMP	CMP	6131
CTP	CTP	6176
TDP	TDP	164628
TMP	TMP	9700
TTP	TTP	64968
UDP	UDP	6031
UMP	UMP	6030
UTP	UTP	6133
METABOLITES_END
#END