#METABOLOMICS WORKBENCH bsmith8_20250327_095559 DATATRACK_ID:5797 STUDY_ID:ST003836 ANALYSIS_ID:AN006299 PROJECT_ID:PR002396
VERSION             	1
CREATED_ON             	April 2, 2025, 5:31 am
#PROJECT
PR:PROJECT_TITLE                 	13C taurine tracing in K562 human leukemia cells
PR:PROJECT_SUMMARY               	We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were
PR:PROJECT_SUMMARY               	cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%)
PR:PROJECT_SUMMARY               	or no taurine for 24 h. Untargeted metabolomic analysis was carried out to
PR:PROJECT_SUMMARY               	determine direct incorporation of taurine into any cellular metabolite.
PR:INSTITUTE                     	University of Rochester Medical Center
PR:LAST_NAME                     	Smith
PR:FIRST_NAME                    	Bradley
PR:ADDRESS                       	575 Elmwood Ave, Rochester, NY, 14620
PR:EMAIL                         	bradley_smith@urmc.rochester.edu
PR:PHONE                         	5852756645
#STUDY
ST:STUDY_TITLE                   	13C taurine tracing in K562 human leukemia cells
ST:STUDY_SUMMARY                 	We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were
ST:STUDY_SUMMARY                 	cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%)
ST:STUDY_SUMMARY                 	or no taurine for 24 h. Untargeted metabolomic analysis was carried out to
ST:STUDY_SUMMARY                 	determine direct incorporation of taurine into any cellular metabolite.
ST:INSTITUTE                     	University of Rochester Medical Center
ST:LAST_NAME                     	Smith
ST:FIRST_NAME                    	Bradley
ST:ADDRESS                       	575 Elmwood Ave, Rochester, NY, 14620
ST:EMAIL                         	bradley_smith@urmc.rochester.edu
ST:PHONE                         	5852756645
#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           	-	K562_C13_Taurine_6	Sample source:leukemia cells | Treatment:C13 Taurine	RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_6
SUBJECT_SAMPLE_FACTORS           	-	K562_C13_Taurine_7	Sample source:leukemia cells | Treatment:C13 Taurine	RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_7
SUBJECT_SAMPLE_FACTORS           	-	K562_C13_Taurine_8	Sample source:leukemia cells | Treatment:C13 Taurine	RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_8
SUBJECT_SAMPLE_FACTORS           	-	K562_C13_Taurine_9	Sample source:leukemia cells | Treatment:C13 Taurine	RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_9
SUBJECT_SAMPLE_FACTORS           	-	K562_C13_Taurine_10	Sample source:leukemia cells | Treatment:C13 Taurine	RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_10
SUBJECT_SAMPLE_FACTORS           	-	K562_unlabeled_1	Sample source:leukemia cells | Treatment:unlabeled	RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_1
SUBJECT_SAMPLE_FACTORS           	-	K562_unlabeled_2	Sample source:leukemia cells | Treatment:unlabeled	RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_2
SUBJECT_SAMPLE_FACTORS           	-	K562_unlabeled_3	Sample source:leukemia cells | Treatment:unlabeled	RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_3
SUBJECT_SAMPLE_FACTORS           	-	K562_unlabeled_4	Sample source:leukemia cells | Treatment:unlabeled	RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_4
SUBJECT_SAMPLE_FACTORS           	-	K562_unlabeled_5	Sample source:leukemia cells | Treatment:unlabeled	RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_5
#COLLECTION
CO:COLLECTION_SUMMARY            	K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48
CO:COLLECTION_SUMMARY            	h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM
CO:COLLECTION_SUMMARY            	taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24
CO:COLLECTION_SUMMARY            	h. The cells were washed with PBS containing 5mM glucose and centrifuged at
CO:COLLECTION_SUMMARY            	3000g, and snap frozen.
CO:SAMPLE_TYPE                   	Leukemia cells
#TREATMENT
TR:TREATMENT_SUMMARY             	K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48
TR:TREATMENT_SUMMARY             	h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM
TR:TREATMENT_SUMMARY             	taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24
TR:TREATMENT_SUMMARY             	h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen cell pellets were resuspended at 2 million cells per 1 ml of 80% MeOH via
SP:SAMPLEPREP_SUMMARY            	vortexing, transferred to -80C for 30min and then regular ice for 30 minutes
SP:SAMPLEPREP_SUMMARY            	with vortexing every 10 minutes. Next, samples were centrifuged at 17,000x g for
SP:SAMPLEPREP_SUMMARY            	10 minutes and 90% of supernatant was dried down in a vacuum evaporator
SP:SAMPLEPREP_SUMMARY            	(Thermo). Samples were reconstituted in 50% acetonitrile (A955, Fisher
SP:SAMPLEPREP_SUMMARY            	Scientific), at a volume equal to 10% of dried down volume, and transferred to
SP:SAMPLEPREP_SUMMARY            	glass vials for LC/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm
CH:SOLVENT_A                     	100% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide; 0.1% medronic acid
CH:SOLVENT_B                     	90% acetonitrile/10% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide;
CH:SOLVENT_B                     	0.1% medronic acid
CH:FLOW_GRADIENT                 	0 minutes, 100% B; 2 minutes, 100% B; 3 minutes, 90% B; 5 minutes, 90%
CH:FLOW_GRADIENT                 	B; 6 minutes, 85% B; 7 minutes, 85% B; 8 minutes, 75% B; 9 minutes, 75%
CH:FLOW_GRADIENT                 	B; 10 minutes, 55% B; 12 minutes, 55% B; 13 minutes, 35%, 20 minutes,
CH:FLOW_GRADIENT                 	35% B; 20.1 minutes, 35% B; 20.6 minutes, 100% B; 22.2 minutes, 100% B
CH:FLOW_RATE                     	150 μl min−1 for first 22.7 minutes, then 150 μl min−1 for 22.7 to 28
CH:FLOW_RATE                     	minutes
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	For MS analysis, the H-ESI source was operated in negative mode at spray voltage
MS:MS_COMMENTS                   	2500 with the following parameters: sheath gas 35 au, aux gas 7 au, sweep gas 0
MS:MS_COMMENTS                   	au, ion transfer tube temperature 320 C, vaporizer temperature 275 C, mass range
MS:MS_COMMENTS                   	70 to 1000 m/z, full scan MS1 mass resolution of 120,000 FWHM, RF lens at 70%,
MS:MS_COMMENTS                   	and standard automatic gain control (AGC). Thermo XCalibur was used for data
MS:MS_COMMENTS                   	acquisition. Thermo Compound Discoverer was used for data processing and feature
MS:MS_COMMENTS                   	assignment and annotations were made via peak matching to chemical standards.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	area
MS_METABOLITE_DATA_START
Samples	K562_C13_Taurine_6	K562_C13_Taurine_7	K562_C13_Taurine_8	K562_C13_Taurine_9	K562_C13_Taurine_10	K562_unlabeled_1	K562_unlabeled_2	K562_unlabeled_3	K562_unlabeled_4	K562_unlabeled_5
Factors	Sample source:leukemia cells | Treatment:C13 Taurine	Sample source:leukemia cells | Treatment:C13 Taurine	Sample source:leukemia cells | Treatment:C13 Taurine	Sample source:leukemia cells | Treatment:C13 Taurine	Sample source:leukemia cells | Treatment:C13 Taurine	Sample source:leukemia cells | Treatment:unlabeled	Sample source:leukemia cells | Treatment:unlabeled	Sample source:leukemia cells | Treatment:unlabeled	Sample source:leukemia cells | Treatment:unlabeled	Sample source:leukemia cells | Treatment:unlabeled
adenosine 5'-diphosphate_M+0	88377835.63	124982785.6	116735122.2	135604509.4	112066816.5	135426335.5	152394296.9	157263325.1	134098358.4	125007522.6
adenosine 5'-diphosphate_M+1	0	0	0	0	0	0	0	0	0	0
adenosine 5'-diphosphate_M+2	0	0	0	0	0	0	0	0	0	0
adenosine diphosphate ribose_M+0	1719232.57	2045392.473	2035795.373	2022072.651	2006264.516	2497957.978	2235570.216	2717274.368	2357940.918	2495068.182
adenosine diphosphate ribose_M+1	127215.2607	0	0	0	0	0	0	0	0	0
adenosine diphosphate ribose_M+2	0	0	0	0	0	0	0	0	0	0
adenosine triphosphate_M+0	203477120.9	297092605.4	247739216.5	291247358.1	233936410.2	295783018.6	350431503.8	353516920.6	319120730.9	308161577.8
adenosine triphosphate_M+1	0	0	0	0	0	0	0	0	0	0
adenosine triphosphate_M+2	0	0	0	0	0	0	0	0	0	0
coenzyme a_M+0	2874062.448	4590938.877	3852105.338	4563237.557	3970002.97	4915748.53	5649844.966	5998862.379	4881421.208	4770770.139
coenzyme a_M+1	0	0	0	0	0	0	0	0	0	0
coenzyme a_M+2	0	0	0	0	0	0	0	0	0	0
creatine_M+0	13766047.68	13140923.02	13525332.26	15214042.45	10818576.5	23401353.96	23055510.93	24623929.29	15173985.3	23070519.83
creatine_M+1	0	0	0	0	0	0	0	0	0	0
creatine_M+2	0	0	0	0	0	0	0	0	0	0
deoxyadenosine triphosphate_M+0	2034220.138	3079694.993	2602802.19	3113002.391	2346310.073	3207206.994	3477346.874	3529700.236	3371434.172	2994756.818
deoxyadenosine triphosphate_M+1	0	0	0	0	0	0	0	0	0	0
deoxyadenosine triphosphate_M+2	0	0	0	0	0	0	0	0	0	0
deoxythymidine triphosphate (dttp)_M+0	2517811.054	3678978.926	2907565.932	3759455.323	2844952.366	3654516.695	4643688.047	4602720.272	4123560.581	4105046.19
deoxythymidine triphosphate (dttp)_M+1	0	0	0	0	0	0	0	0	0	0
deoxythymidine triphosphate (dttp)_M+2	0	0	0	0	0	0	0	0	0	0
dihydroxyacetone phosphate_M+0	6929489.047	7987670.861	10164300.5	7954587.817	9059945.808	8196857.18	7644627.97	10238542.97	8521454.821	7767289.066
dihydroxyacetone phosphate_M+1	1357.543307	0	0	0	0	0	0	0	0	0
dihydroxyacetone phosphate_M+2	0	0	0	0	0	0	0	0	0	0
d-sedoheptulose 7-phosphate_M+0	25179276.68	32245613.38	26518909.26	29653619.49	25367298.28	35471563.24	36005013.4	36754030.24	30879789.01	33581687.07
d-sedoheptulose 7-phosphate_M+1	0	0	0	0	0	0	0	0	0	0
d-sedoheptulose 7-phosphate_M+2	0	0	0	0	0	0	0	0	0	0
fructose bisphosphate_M+0	567081152	750127616	661830848	655732288	694061184	615312960	686678144	655739712	748258944	680177344
fructose bisphosphate_M+1	0	0	0	0	0	0	0	0	0	0
fructose bisphosphate_M+2	0	0	0	0	0	0	0	0	0	0
fumarate_M+0	11701048.28	14059841.29	16299602.05	16498912.64	13243437.16	17076316.62	18282579.63	18886104.18	12928527.35	16371566.5
fumarate_M+1	0	0	0	0	0	0	0	0	0	0
fumarate_M+2	0	0	0	0	0	0	0	0	0	0
gluconate_M+0	25620874.07	34641803.86	29929739.6	37590323.55	24854801.58	47059025.56	47047550.88	48370589.9	47855048.92	44347175.95
gluconate_M+1	0	0	0	0	0	43554.04786	0	0	0	24201.17511
gluconate_M+2	0	0	0	0	0	0	0	0	0	0
glutamate_M+0	445186074	543661245.7	477937274.9	533385832.8	442435936.1	619144218.7	669881789.8	645232818.7	618065864.1	620917836.2
glutamate_M+1	0	0	0	0	0	0	0	0	0	0
glutamate_M+2	0	0	0	0	0	0	0	0	0	0
glutathione disulfide_M+0	77955178.14	80537808.34	91662831.45	97727011.54	71080342.05	105525368.7	92742027.53	106214452.9	107155078.2	94569330.8
glutathione disulfide_M+1	0	0	0	0	0	0	0	0	0	0
glutathione disulfide_M+2	519809.3199	690171.8554	0	1097995.8	0	1055979.377	1208899.494	1837315.653	0	231987.6042
glutaurine_M+0	895345	878839.25	905433.62	990334.62	846421.56	6593130.5	2570392	3436289.75	5453336.5	6279491.5
glutaurine_M+1	0	0	0	0	0	0	0	0	0	0
glutaurine_M+2	4739326	5690517	5231084	5912085.5	4580584	0	0	0	0	0
glycine_M+0	41379277.79	52428634.61	45626413.86	58615681.53	37734658.57	75575331.94	70306449.06	77356847.12	67216217.98	67168301.47
glycine_M+1	0	0	0	0	0	0	0	0	0	0
glycine_M+2	0	0	0	0	0	0	0	0	0	0
guanosine diphosphate_M+0	9404790.119	14188832.61	11673330.12	14357536.43	11323440.63	15221051.63	17502329.62	17182065.36	14992661.18	14273875.95
guanosine diphosphate_M+1	0	0	0	0	0	0	0	0	0	0
guanosine diphosphate_M+2	0	0	0	0	0	0	0	0	0	0
isocitrate_M+0	3181782018	4017876477	3417105943	3825936684	3315922873	3971992064	4021521063	4246849071	4129794817	4015061185
isocitrate_M+1	10335850.71	0	0	0	0	0	0	1134776.541	19148173.65	0
isocitrate_M+2	0	0	0	0	0	0	0	0	0	0
lactate_M+0	8701836747	10686611978	10337894271	10828583030	8885871381	12062845693	13389258845	12684548423	11391273458	11143016183
lactate_M+1	0	0	0	0	0	0	0	0	0	0
lactate_M+2	0	0	0	0	0	0	0	0	0	0
malate_M+0	52937225.61	65742766.4	57657038.84	66972077.22	54636930.29	66404133.07	73306798.38	76926970.92	69500951.19	70538327.47
malate_M+1	0	0	0	0	0	0	0	0	0	0
malate_M+2	0	0	0	0	0	0	0	0	0	0
methionine_M+0	26296867.86	34437729.66	29487486.5	36017335.48	25669276.78	42532313.97	44244765.27	44460392.26	41836747.66	41549481.27
methionine_M+1	195861.2643	33619.48218	441588.0589	243994.2927	310848.0512	139493.3084	15731.28327	111312.0478	192427.0875	370139.9747
methionine_M+2	0	0	0	0	0	0	0	0	0	0
methylthioadenosine_M+0	233018273.6	318226169	315129192.9	385865714.1	295715239.5	402756462.4	328778311.6	408954107.7	375629437.8	381887363.2
methylthioadenosine_M+1	0	0	0	0	0	0	0	0	0	0
methylthioadenosine_M+2	0	0	0	0	0	0	0	0	0	0
myoinositol_M+0	646713132.5	828465649.3	707013800.4	798541348.4	655423111.2	1014184546	994152502.6	991581164.2	934626575.9	957129970.5
myoinositol_M+1	0	0	0	0	0	0	0	0	0	0
myoinositol_M+2	0	0	0	0	0	0	0	0	0	0
n-acetylglutamate_M+0	10895929.83	12826393.85	11290614.17	13485633.64	10024723.76	16324466.11	16759170.76	16381938.52	14327775.61	17159258.9
n-acetylglutamate_M+1	0	0	42768.87449	0	0	0	0	0	0	0
n-acetylglutamate_M+2	0	0	0	0	0	0	0	0	0	0
n-acetyltaurine_M+0	2258915.5	2891417.5	1064480.12	2071987	2135802	6593130.5	2570392	3436289.75	5453336.5	6279491.5
n-acetyltaurine_M+1	0	0	0	0	0	0	0	0	0	0
n-acetyltaurine_M+2	15182938	18846944	12906645	14341020	14511581	0	0	0	0	0
n-acteylcysteine_M+0	6182560.398	11305043.13	9364322.256	12337574.78	8778946.614	13425569.55	17028613.12	15970716.6	15099008.63	12966878.6
n-acteylcysteine_M+1	13762.17109	7069.787912	18009.95646	0	0	0	0	0	10038.783	19605.30113
n-acteylcysteine_M+2	0	0	0	0	0	0	0	0	0	0
n-arachidonoyl taurine_M+0	3311253.698	3841478.673	3557513.693	3998987.796	3824839.333	3775820.394	3256601.845	3552054.509	3799584.928	3614055.975
n-arachidonoyl taurine_M+1	0	0	0	0	0	0	0	0	0	0
n-arachidonoyl taurine_M+2	962323.3379	1118930.491	1120322.424	1107647.933	1012007.59	0	0	0	0	0
n-formylmethionine_M+0	12975172.79	17282200.31	14447219.51	16241288.39	13526647.59	21691178.57	20739165.87	20703512.35	19007399.88	20029000.56
n-formylmethionine_M+1	20941.53388	115456.3245	123356.6305	132200.5932	139773.7112	70194.1311	101309.5643	96525.58248	35971.52263	92917.08725
n-formylmethionine_M+2	0	0	0	0	0	0	0	0	0	0
o-acetylserine_M+0	110137029.5	141313418.3	119964431.9	139991059.8	116811390.9	211458909.8	200451317.3	209199700.8	194748596.7	196509376.4
o-acetylserine_M+1	0	0	0	0	0	0	0	0	0	0
o-acetylserine_M+2	0	0	0	0	0	0	0	0	0	0
o-succinyl-homoserine_M+0	9445897.828	10219871.58	9522434.063	10234979.59	7858095.833	11975357.93	12918147.28	12789641.02	10241990.75	13488009.95
o-succinyl-homoserine_M+1	0	0	0	0	0	0	0	0	0	0
o-succinyl-homoserine_M+2	0	0	0	0	0	0	0	0	0	0
oxoglutarate_M+0	2139133.73	3349363.54	3232309.361	3751187.118	2324178.939	8367502.274	7941057.011	9596888.353	5942113.701	9527301.678
oxoglutarate_M+1	1209.551836	0	0	0	0	0	0	0	0	0
oxoglutarate_M+2	0	0	0	0	0	0	0	0	0	0
pantothenate_M+0	114653691.4	155626675.3	127732533	151241581.8	116816909.2	162048707	190261365.6	172707265.8	162357806.1	162379419.8
pantothenate_M+1	0	0	0	0	0	0	0	0	0	0
pantothenate_M+2	0	0	0	0	0	0	0	0	0	0
phenylalanine_M+0	42446740.95	56738538.09	50022478.82	58338673.8	43093105.5	68622896.16	73785869.83	71629040.27	66335634.5	64104786.14
phenylalanine_M+1	0	0	0	0	0	0	0	0	0	0
phenylalanine_M+2	0	0	0	0	0	0	0	0	0	0
phosphocreatine_M+0	16640532.46	24209359.01	15622931.76	18985422.82	14046044.96	22234799.19	22259763.86	20445025.71	29446420.93	31307630.72
phosphocreatine_M+1	0	0	0	0	0	0	0	0	0	0
phosphocreatine_M+2	0	0	0	0	0	0	0	0	0	0
phosphoenolpyruvate_M+0	9361057.51	11400620.76	11727567.25	9506452.293	11824676.83	5091068.987	6014572.239	5776862.213	7093463.83	6328176.344
phosphoenolpyruvate_M+1	0	0	0	0	0	0	0	0	0	0
phosphoenolpyruvate_M+2	0	0	0	0	0	0	0	0	0	0
pyruvate_M+0	13960805	13252785	19810164	15368380	14801908	17270880	16077670	26477984	18679206	18208918
pyruvate_M+1	0	0	0	0	0	0	0	0	0	0
pyruvate_M+2	0	0	0	0	0	0	0	0	0	0
succinate_M+0	98500347.31	110494915.5	113706439.1	119971041.2	104552492.2	136058373.7	149497469.3	147155818.8	116802807.3	115883045.6
succinate_M+1	0	0	0	0	0	0	0	0	0	0
succinate_M+2	0	0	0	0	0	0	0	0	0	0
taurine_M+0	128874945.2	154157062.9	140013825	154797224.6	130375097.1	405717423.1	404641622.1	416838408.3	392302631	401771932.9
taurine_M+1	0	0	0	0	0	0	0	0	0	0
taurine_M+2	692296264.5	834013850.9	755369239.9	832115587.2	702809457.7	0	0	0	0	0
threonine_M+0	52930927.83	70273052.41	61398247.74	75574808.24	53746776.39	88146375.64	89758106.24	91111053.65	87609921.68	83766682.04
threonine_M+1	0	0	0	0	0	0	0	0	0	0
threonine_M+2	0	0	0	0	0	0	0	0	0	0
trans-aconitate_M+0	89733747.25	107572552.7	101433791.2	114499880	97666471.41	116698024.5	121457091.7	117989045	125237276.5	115571490.7
trans-aconitate_M+1	0	0	0	0	0	0	0	0	0	0
trans-aconitate_M+2	0	0	0	0	0	0	0	0	0	0
tyrosine_M+0	62478248.62	84849706.81	71696857.85	84605226.63	64596385.4	98972918.41	107086733.8	104950316.3	98578411.47	96065721.82
tyrosine_M+1	0	0	0	0	0	0	0	0	0	0
tyrosine_M+2	0	0	0	0	0	0	0	0	0	0
uridine 5'-diphosphate_M+0	17334690.81	25239099.36	22532408.05	26885101.93	21637822.81	27867126.46	33730869.82	33229704.29	27794546.67	26713465.54
uridine 5'-diphosphate_M+1	0	0	0	0	0	0	0	0	0	0
uridine 5'-diphosphate_M+2	0	0	0	0	0	0	0	0	0	0
uridine monophosphate_M+0	3511382.147	4034549.733	4533804.314	4743782.278	4646266.253	3890813.986	4903444.332	5055002.453	3882718.743	2698771.1
uridine monophosphate_M+1	0	0	0	0	0	0	0	0	623.0350747	0
uridine monophosphate_M+2	0	0	0	0	0	0	0	0	0	0
uridine triphosphate_M+0	49610805.92	73486982.26	56856265.54	68633005.12	54060460.19	73436250.3	83122989.76	82592306.88	73498168.52	73468162.88
uridine triphosphate_M+1	0	0	0	0	0	0	0	0	0	0
uridine triphosphate_M+2	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m+0 Formula	m+0 KEGG ID/CSID
adenosine 5'-diphosphate_M+0	C10H15N5O10P2	C00008
adenosine 5'-diphosphate_M+1	C10H15N5O10P2	C00008
adenosine 5'-diphosphate_M+2	C10H15N5O10P2	C00008
adenosine diphosphate ribose_M+0	C15H23N5O14P2	C00301
adenosine diphosphate ribose_M+1	C15H23N5O14P2	C00301
adenosine diphosphate ribose_M+2	C15H23N5O14P2	C00301
adenosine triphosphate_M+0	C10H16N5O13P3	C00002
adenosine triphosphate_M+1	C10H16N5O13P3	C00002
adenosine triphosphate_M+2	C10H16N5O13P3	C00002
coenzyme a_M+0	C21H36N7O16P3S	C00010
coenzyme a_M+1	C21H36N7O16P3S	C00010
coenzyme a_M+2	C21H36N7O16P3S	C00010
creatine_M+0	C4H9N3O2	C00300
creatine_M+1	C4H9N3O2	C00300
creatine_M+2	C4H9N3O2	C00300
deoxyadenosine triphosphate_M+0	C10H16N5O12P3	C00131
deoxyadenosine triphosphate_M+1	C10H16N5O12P3	C00131
deoxyadenosine triphosphate_M+2	C10H16N5O12P3	C00131
deoxythymidine triphosphate (dttp)_M+0	C10H17N2O14P3	C00454
deoxythymidine triphosphate (dttp)_M+1	C10H17N2O14P3	C00454
deoxythymidine triphosphate (dttp)_M+2	C10H17N2O14P3	C00454
dihydroxyacetone phosphate_M+0	C3H7O6P	C00111
dihydroxyacetone phosphate_M+1	C3H7O6P	C00111
dihydroxyacetone phosphate_M+2	C3H7O6P	C00111
d-sedoheptulose 7-phosphate_M+0	C7H15O10P	C05382
d-sedoheptulose 7-phosphate_M+1	C7H15O10P	C05382
d-sedoheptulose 7-phosphate_M+2	C7H15O10P	C05382
fructose bisphosphate_M+0	C6H14O12P2	C05378
fructose bisphosphate_M+1	C6H14O12P2	C05378
fructose bisphosphate_M+2	C6H14O12P2	C05378
fumarate_M+0	C4H4O4	C00122
fumarate_M+1	C4H4O4	C00122
fumarate_M+2	C4H4O4	C00122
gluconate_M+0	C6H12O7	C00257
gluconate_M+1	C6H12O7	C00257
gluconate_M+2	C6H12O7	C00257
glutamate_M+0	C5H9NO4	C00025
glutamate_M+1	C5H9NO4	C00025
glutamate_M+2	C5H9NO4	C00025
glutathione disulfide_M+0	C20H32N6O12S2	C00127
glutathione disulfide_M+1	C20H32N6O12S2	C00127
glutathione disulfide_M+2	C20H32N6O12S2	C00127
glutaurine_M+0	C7H14N2O6S	C05844
glutaurine_M+1	C7H14N2O6S	C05844
glutaurine_M+2	C7H14N2O6S	C05844
glycine_M+0	C2H5NO2	C00037
glycine_M+1	C2H5NO2	C00037
glycine_M+2	C2H5NO2	C00037
guanosine diphosphate_M+0	C10H15N5O11P2	C00035
guanosine diphosphate_M+1	C10H15N5O11P2	C00035
guanosine diphosphate_M+2	C10H15N5O11P2	C00035
isocitrate_M+0	C6H8O7	C00311
isocitrate_M+1	C6H8O7	C00311
isocitrate_M+2	C6H8O7	C00311
lactate_M+0	C3H6O3	C00186
lactate_M+1	C3H6O3	C00186
lactate_M+2	C3H6O3	C00186
malate_M+0	C4H6O5	C00497
malate_M+1	C4H6O5	C00497
malate_M+2	C4H6O5	C00497
methionine_M+0	C5H11NO2S	C00073
methionine_M+1	C5H11NO2S	C00073
methionine_M+2	C5H11NO2S	C00073
methylthioadenosine_M+0	C11H15N5O3S	C00170
methylthioadenosine_M+1	C11H15N5O3S	C00170
methylthioadenosine_M+2	C11H15N5O3S	C00170
myoinositol_M+0	C6H12O6	C00137
myoinositol_M+1	C6H12O6	C00137
myoinositol_M+2	C6H12O6	C00137
n-acetylglutamate_M+0	C7H11NO5	C00624
n-acetylglutamate_M+1	C7H11NO5	C00624
n-acetylglutamate_M+2	C7H11NO5	C00624
n-acetyltaurine_M+0	C4H9NO4S	140553
n-acetyltaurine_M+1	C4H9NO4S	140553
n-acetyltaurine_M+2	C4H9NO4S	140553
n-acteylcysteine_M+0	C5H9NO3S	C06809
n-acteylcysteine_M+1	C5H9NO3S	C06809
n-acteylcysteine_M+2	C5H9NO3S	C06809
n-arachidonoyl taurine_M+0	C22H37NO4S
n-arachidonoyl taurine_M+1	C22H37NO4S
n-arachidonoyl taurine_M+2	C22H37NO4S
n-formylmethionine_M+0	C6H11NO3S	C03145
n-formylmethionine_M+1	C6H11NO3S	C03145
n-formylmethionine_M+2	C6H11NO3S	C03145
o-acetylserine_M+0	C5H9NO4	C00979
o-acetylserine_M+1	C5H9NO4	C00979
o-acetylserine_M+2	C5H9NO4	C00979
o-succinyl-homoserine_M+0	C8H13NO6	C01118
o-succinyl-homoserine_M+1	C8H13NO6	C01118
o-succinyl-homoserine_M+2	C8H13NO6	C01118
oxoglutarate_M+0	C5H6O5	C00026
oxoglutarate_M+1	C5H6O5	C00026
oxoglutarate_M+2	C5H6O5	C00026
pantothenate_M+0	C9H17NO5	C00864
pantothenate_M+1	C9H17NO5	C00864
pantothenate_M+2	C9H17NO5	C00864
phenylalanine_M+0	C9H11NO2	C00079
phenylalanine_M+1	C9H11NO2	C00079
phenylalanine_M+2	C9H11NO2	C00079
phosphocreatine_M+0	C4H10N3O5P	C02305
phosphocreatine_M+1	C4H10N3O5P	C02305
phosphocreatine_M+2	C4H10N3O5P	C02305
phosphoenolpyruvate_M+0	C3H5O6P	C00074
phosphoenolpyruvate_M+1	C3H5O6P	C00074
phosphoenolpyruvate_M+2	C3H5O6P	C00074
pyruvate_M+0	C3H4O3	C00022
pyruvate_M+1	C3H4O3	C00022
pyruvate_M+2	C3H4O3	C00022
succinate_M+0	C4H6O4	C00042
succinate_M+1	C4H6O4	C00042
succinate_M+2	C4H6O4	C00042
taurine_M+0	C2H7NO3S	C00245
taurine_M+1	C2H7NO3S	C00245
taurine_M+2	C2H7NO3S	C00245
threonine_M+0	C4H9NO3	C00188
threonine_M+1	C4H9NO3	C00188
threonine_M+2	C4H9NO3	C00188
trans-aconitate_M+0	C6H6O6	C02341
trans-aconitate_M+1	C6H6O6	C02341
trans-aconitate_M+2	C6H6O6	C02341
tyrosine_M+0	C9H11NO3	C00082
tyrosine_M+1	C9H11NO3	C00082
tyrosine_M+2	C9H11NO3	C00082
uridine 5'-diphosphate_M+0	C9H14N2O12P2	C00015
uridine 5'-diphosphate_M+1	C9H14N2O12P2	C00015
uridine 5'-diphosphate_M+2	C9H14N2O12P2	C00015
uridine monophosphate_M+0	C9H13N2O9P	C00105
uridine monophosphate_M+1	C9H13N2O9P	C00105
uridine monophosphate_M+2	C9H13N2O9P	C00105
uridine triphosphate_M+0	C9H15N2O15P3	C00075
uridine triphosphate_M+1	C9H15N2O15P3	C00075
uridine triphosphate_M+2	C9H15N2O15P3	C00075
METABOLITES_END
#END