#METABOLOMICS WORKBENCH bsmith8_20250327_095559 DATATRACK_ID:5797 STUDY_ID:ST003836 ANALYSIS_ID:AN006300 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 formate; 0.125% formic acid
CH:SOLVENT_B                     	90% acetonitrile/10% water; 10 mM ammonium formate; 0.125% formic 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                      	POSITIVE
MS:MS_COMMENTS                   	For MS analysis, the H-ESI source was operated in positive mode at spray voltage
MS:MS_COMMENTS                   	3500 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
4-guanidinobutanoate_M+0	36152554.25	42442896.68	32368738.51	41277818.9	32512527.51	62252411.35	63203145.62	92923216.34	73193993.09	78724948.67
4-guanidinobutanoate_M+1	0	0	0	0	0	0	0	0	0	0
4-guanidinobutanoate_M+2	0	0	0	0	0	0	0	0	0	0
4-imidazoleacetate_M+0	1535858.823	1665336.672	1344850.353	1816510.228	1474973.978	1943907.621	2060142.95	3274796.931	2292674.321	2691933.049
4-imidazoleacetate_M+1	0	0	0	0	0	0	0	0	0	0
4-imidazoleacetate_M+2	0	0	0	0	0	0	0	0	0	0
adenine_M+0	19866496.26	34388697.83	27822113.18	25279941.43	23512247.15	42929370.65	44057556.06	35629158.11	36599707.77	33137144.55
adenine_M+1	0	0	0	0	0	0	0	0	0	0
adenine_M+2	0	0	0	0	0	0	0	0	0	0
adenosine-monophosphate_M+0	31344828.64	38829546.64	40237099.36	41580704.15	41380445.62	36994141.03	43894692.53	51024557.18	38100551.65	30658022.33
adenosine-monophosphate_M+1	0	0	0	0	0	0	0	0	0	0
adenosine-monophosphate_M+2	0	0	0	0	0	0	0	0	0	0
arginine_M+0	940091745.8	1059615128	957847425.1	1100340065	897655096.9	1097100468	1160925048	1315907603	1182597986	1182387117
arginine_M+1	4097654.682	4734887.806	4488249.165	4814745.805	3779185.92	5241771.917	5167434.313	5490843.504	5509103.625	4860235.681
arginine_M+2	0	0	0	0	0	0	0	0	0	0
asparagine_M+0	177181646.8	221324680.7	189940455.1	223507116.8	181834209.4	241173857.5	261674148	299623029.8	262108230.2	266502947.5
asparagine_M+1	0	0	0	0	0	0	0	0	0	0
asparagine_M+2	0	0	0	0	0	0	0	0	0	0
aspartate_M+0	4830953.282	5616405.66	4799413.237	5354498.267	4785578.492	5041959.051	4804143.096	6150682.826	5104656.663	5417717.682
aspartate_M+1	0	0	0	0	0	0	0	0	0	0
aspartate_M+2	0	0	0	0	0	0	0	0	0	0
beta-nicotinamide adenine dinucleotide_M+0	396893266	460327942.7	405638886.9	460221373	395240414.6	438213693.8	483396338.1	499968449.4	466447577.7	471202262.9
beta-nicotinamide adenine dinucleotide_M+1	0	0	0	0	0	0	0	0	0	0
beta-nicotinamide adenine dinucleotide_M+2	0	0	0	0	0	0	0	0	0	0
biotin_M+0	41058798.97	55423909.36	45874234.43	71710863	46100524.83	43146857.17	63753249.98	60730950.94	54541678.83	53515245.19
biotin_M+1	0	0	0	0	0	0	0	0	0	0
biotin_M+2	0	0	0	0	0	0	0	0	0	0
cdp-ethanolamine_M+0	52937225.61	65742766.4	57657038.84	66972077.22	54636930.29	66404133.07	73306798.38	76926970.92	69500951.19	70538327.47
cdp-ethanolamine_M+1	0	0	0	0	0	0	0	0	0	0
cdp-ethanolamine_M+2	0	0	0	0	0	0	0	0	0	0
creatinine_M+0	50728112.41	41687006.73	31665935.98	45565555.89	30456731.05	36168782.61	41867821.36	35789872.11	45421261.47	44350994.83
creatinine_M+1	0	0	0	0	0	0	0	0	0	0
creatinine_M+2	0	0	0	0	0	0	0	0	0	0
cystathionine_M+0	41851622.51	53022291.45	44817918.88	52151449.72	42841508.44	57672122.38	63756190.41	65185510.29	61501583	61600316.16
cystathionine_M+1	0	0	0	0	0	0	0	0	0	0
cystathionine_M+2	0	0	0	0	0	0	0	0	0	0
cystine_M+0	336871.5173	935425.9793	623803.0463	795759.8249	531169.2209	1686977.835	1750118.999	2487993.211	1808532.55	2422388.644
cystine_M+1	0	0	0	0	0	0	0	0	0	0
cystine_M+2	0	0	0	0	0	0	0	0	0	0
cytidine monophosphate_M+0	9934455.562	12411724.47	10638513.33	12062856.25	10202032.8	12158711.99	13752805.39	14898102.83	13232656.33	13677398.98
cytidine monophosphate_M+1	0	0	0	0	0	0	0	0	0	0
cytidine monophosphate_M+2	0	0	0	0	0	0	0	0	0	0
cytidine_M+0	1547553.085	2238738.966	2194777.406	2587262.707	2121169.493	2799171.969	3244625.95	3419086.217	3121999.261	2692515.94
cytidine_M+1	0	7413.272748	0	8292.198136	0	17713.8648	0	0	0	0
cytidine_M+2	0	0	0	0	0	0	0	0	0	0
deoxycarnitine_M+0	118950097.9	134817924.1	111273169.3	138155174.2	111079369.3	142434164.6	152935596.9	205096441.7	168157134.7	171849029.1
deoxycarnitine_M+1	0	0	0	0	0	0	0	0	0	0
deoxycarnitine_M+2	0	0	0	0	0	0	0	0	0	0
fad_M+0	2726110.931	3126159.945	2960004.636	3232420.889	3239879.729	3142612.58	3201334.679	4334528.177	3597962.421	3352869.864
fad_M+1	0	0	0	0	0	0	0	0	0	0
fad_M+2	0	0	0	0	0	0	0	0	0	0
glutamine_M+0	360233517.2	445494022.6	385582057.1	452414405.8	370038816	458736129	489934188	525596439.7	484475107.6	491732268.8
glutamine_M+1	0	0	265671.7976	0	0	0	0	0	0	0
glutamine_M+2	0	0	0	0	0	0	0	0	0	0
glutathione (reduced)_M+0	915941723.9	1173826811	996236081.6	1163634161	1014004479	1172009345	1264652744	1464170488	1273908448	1328805955
glutathione (reduced)_M+1	0	0	0	0	0	0	0	0	0	0
glutathione (reduced)_M+2	0	0	0	0	0	0	0	0	0	0
guanosine diphosphate mannose_M+0	1961566.05	3231072.264	2676981.188	3227180.851	2464460.257	2611185.764	3269787.882	3256104.781	2855529.029	2663796.221
guanosine diphosphate mannose_M+1	0	0	0	0	0	0	0	0	0	0
guanosine diphosphate mannose_M+2	0	948958.3083	606417.8038	953332.9963	928312.7727	0	1022261.139	1559740.1	0	1093218.753
guanosine monophosphate_M+0	4553447.38	5280111.387	5599401.074	6095877.749	5798474.766	6613009.777	7423898.589	8107981.289	6252330.081	5260051.539
guanosine monophosphate_M+1	0	0	0	0	0	0	0	0	0	0
guanosine monophosphate_M+2	0	0	0	0	0	0	0	0	0	0
histidine_M+0	150144869.4	165515461.3	140518856	164048500.9	144857578.5	180014577.9	174875926.7	239609533.4	206422492.3	210773931
histidine_M+1	0	138519.9729	0	0	0	0	0	275512.2772	0	0
histidine_M+2	0	0	0	0	0	0	0	0	0	0
hypotaurine_M+0	19258842.78	24585234.76	20403358.84	24283900.3	19493672.24	35989146.58	38042506.65	43137188.43	38895627.88	40887997.56
hypotaurine_M+1	0	0	0	0	0	0	0	0	0	0
hypotaurine_M+2	0	0	0	0	0	0	0	0	0	0
inosine-monophosphate_M+0	11998706.62	14118850.76	12281372.43	14637011.38	12930358.24	10230810.4	11416558.88	12272815.23	13268774.75	11798521.21
inosine-monophosphate_M+1	0	0	0	0	0	0	0	0	0	0
inosine-monophosphate_M+2	0	0	0	0	0	0	0	0	0	0
isoleucine_M+0	539278809	665874166.5	577134500.6	702648572.5	551106147.9	717394747.7	760341965.6	874059126.3	773301239.5	784016756.2
isoleucine_M+1	585294.4727	442973.9065	1317269.189	409245.4094	449360.9897	876885.4978	1810941.103	1635202.403	2457224.715	680084.8689
isoleucine_M+2	0	0	0	0	0	0	0	0	0	0
l-alanine_M+0	4929730.5	6585887.5	5144062.5	6784097.5	5009964	8443515	8952335	10371773	9541147	9008388
l-alanine_M+1	0	0	0	0	0	0	0	0	0	0
l-alanine_M+2	0	0	0	0	0	0	0	0	0	0
leucine_M+0	547446604.7	678497280.3	593547023.2	703957015.7	551980879	727861459.1	739951676.8	855818198.8	781162705.5	810207955.6
leucine_M+1	279901.439	53016.99838	782869.366	371471.6769	229283.2214	1197086.961	319306.8769	1203895.984	794632.4936	766427.8602
leucine_M+2	0	0	0	0	0	0	0	0	0	0
lipoamide_M+0	2772423.526	1868963.789	2161288.408	1997598.681	1840523.651	2497072.64	2019690.013	2273117.046	2202624.545	2164605.249
lipoamide_M+1	0	0	0	0	0	0	0	0	0	0
lipoamide_M+2	0	0	0	0	0	0	0	0	0	0
l-ornithine_M+0	37042479.46	47108138.54	39245503.57	48301127.33	36155924.3	55641484.21	58098105.87	65677535.84	58098755.15	58594181.77
l-ornithine_M+1	0	0	0	0	0	0	0	0	0	0
l-ornithine_M+2	0	0	0	0	0	0	0	0	0	0
l-tyrosine methyl ester_M+0	9937398.814	10766412.78	11063662.79	10581609.82	10633421.22	12699097.68	11416102.09	14294257.72	12425960.64	12405430.77
l-tyrosine methyl ester_M+1	0	0	0	60497.08166	0	0	0	22683.77212	89077.42444	0
l-tyrosine methyl ester_M+2	0	0	0	0	0	0	0	0	0	0
n,n,n-trimethyllysine_M+0	6316291.01	7494801.877	6088764.721	7172220.705	6233049.48	8236221.956	7867687.997	11375150.75	9151675.09	10038356.45
n,n,n-trimethyllysine_M+1	0	0	0	0	1077.02971	0	0	0	0	0
n,n,n-trimethyllysine_M+2	0	0	0	0	0	0	0	0	0	0
n,n-dimethylarginine_M+0	66339493.53	79119205.84	65415536.18	75527397.31	66287395.49	87878900.58	92370267.07	116713498.3	97355841.79	101414746.9
n,n-dimethylarginine_M+1	0	0	0	0	0	0	0	0	0	0
n,n-dimethylarginine_M+2	0	0	0	0	0	0	0	0	0	0
nicotinamide_M+0	78531291.43	71215416.36	78098081.74	80816097.54	76874392.44	61271748.4	64256728	82900405.02	70800964.71	75425780.94
nicotinamide_M+1	0	0	0	0	0	0	0	0	0	0
nicotinamide_M+2	0	0	0	0	0	0	0	0	0	0
o-acetylcarnitine_M+0	741954426.1	879093853.7	758758828.6	969057460.8	740578825	1091644885	1100993340	1271058409	1205562547	1126962181
o-acetylcarnitine_M+1	399383.7672	44401.49267	37404.4789	417390.4569	270447.2495	165018.0882	0	130425.59	238006.7404	1314284.792
o-acetylcarnitine_M+2	0	0	0	0	0	0	0	0	0	0
phosphorylcholine_M+0	206168385.1	247142886.4	199526512.7	238419696.1	197401248.1	277224569.7	286123308.4	377997727.6	335052459.1	335884989.9
phosphorylcholine_M+1	0	0	0	0	0	0	0	0	0	0
phosphorylcholine_M+2	0	0	0	0	0	0	0	0	0	0
proline_M+0	911639689.6	1176511522	914509837.2	1143421200	888736065.6	1433842681	1365731887	1548068254	1394789975	1489347725
proline_M+1	0	0	103598.1595	394146.7552	0	428106.7718	95610.75251	739638.88	382249.719	533875.9998
proline_M+2	0	0	0	0	0	0	0	0	0	0
pyridoxal_M+0	31826502.68	18894348.01	19330927.52	11854271.18	18823603.16	15808463.23	11938976.03	21025998.01	16099942.96	16821454.05
pyridoxal_M+1	0	0	0	0	0	0	0	0	0	0
pyridoxal_M+2	0	0	0	0	0	0	0	0	0	0
s-adenosylhomocysteine_M+0	27608535.24	31626178.54	30930464.5	31106557.4	29592067.74	33769782.87	33607914.27	34851145.07	34762062.98	36702228.66
s-adenosylhomocysteine_M+1	0	0	0	0	0	0	0	0	0	0
s-adenosylhomocysteine_M+2	0	0	0	0	0	0	0	0	0	0
thiamine_M+0	588749823.8	696161496.2	600297309.1	733413279	576088350.2	734112634.9	778749372.7	920108611	810019902.3	803544264.7
thiamine_M+1	0	0	0	0	0	0	0	0	0	0
thiamine_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
4-guanidinobutanoate_M+0	C5H11N3O2	C01035
4-guanidinobutanoate_M+1	C5H11N3O2	C01035
4-guanidinobutanoate_M+2	C5H11N3O2	C01035
4-imidazoleacetate_M+0	C5H6N2O2	C02835
4-imidazoleacetate_M+1	C5H6N2O2	C02835
4-imidazoleacetate_M+2	C5H6N2O2	C02835
adenine_M+0	C5H5N5	C00147
adenine_M+1	C5H5N5	C00147
adenine_M+2	C5H5N5	C00147
adenosine-monophosphate_M+0	C10H14N5O7P	C00020
adenosine-monophosphate_M+1	C10H14N5O7P	C00020
adenosine-monophosphate_M+2	C10H14N5O7P	C00020
arginine_M+0	C6H14N4O2	C00062
arginine_M+1	C6H14N4O2	C00062
arginine_M+2	C6H14N4O2	C00062
asparagine_M+0	C4H8N2O3	C00152
asparagine_M+1	C4H8N2O3	C00152
asparagine_M+2	C4H8N2O3	C00152
aspartate_M+0	C4H7NO4	C00049
aspartate_M+1	C4H7NO4	C00049
aspartate_M+2	C4H7NO4	C00049
beta-nicotinamide adenine dinucleotide_M+0	C21H27N7O14P2	C00003
beta-nicotinamide adenine dinucleotide_M+1	C21H27N7O14P2	C00003
beta-nicotinamide adenine dinucleotide_M+2	C21H27N7O14P2	C00003
biotin_M+0	C10H16N2O3S	C00120
biotin_M+1	C10H16N2O3S	C00120
biotin_M+2	C10H16N2O3S	C00120
cdp-ethanolamine_M+0	C11H20N4O11P2	C00570
cdp-ethanolamine_M+1	C11H20N4O11P2	C00570
cdp-ethanolamine_M+2	C11H20N4O11P2	C00570
creatinine_M+0	C4H7N3O	C00791
creatinine_M+1	C4H7N3O	C00791
creatinine_M+2	C4H7N3O	C00791
cystathionine_M+0	C7H14N2O4S	C02291
cystathionine_M+1	C7H14N2O4S	C02291
cystathionine_M+2	C7H14N2O4S	C02291
cystine_M+0	C6H12N2O4S2	C00491
cystine_M+1	C6H12N2O4S2	C00491
cystine_M+2	C6H12N2O4S2	C00491
cytidine monophosphate_M+0	C9H14N3O8P	C00055
cytidine monophosphate_M+1	C9H14N3O8P	C00055
cytidine monophosphate_M+2	C9H14N3O8P	C00055
cytidine_M+0	C9H13N3O5	C00475
cytidine_M+1	C9H13N3O5	C00475
cytidine_M+2	C9H13N3O5	C00475
deoxycarnitine_M+0	C7H15NO2	C01181
deoxycarnitine_M+1	C7H15NO2	C01181
deoxycarnitine_M+2	C7H15NO2	C01181
fad_M+0	C27H33N9O15P2	C00016
fad_M+1	C27H33N9O15P2	C00016
fad_M+2	C27H33N9O15P2	C00016
glutamine_M+0	C5H10N2O3	C00064
glutamine_M+1	C5H10N2O3	C00064
glutamine_M+2	C5H10N2O3	C00064
glutathione (reduced)_M+0	C10H17N3O6S	C00051
glutathione (reduced)_M+1	C10H17N3O6S	C00051
glutathione (reduced)_M+2	C10H17N3O6S	C00051
guanosine diphosphate mannose_M+0	C16H25N5O16P2	C00096
guanosine diphosphate mannose_M+1	C16H25N5O16P2	C00096
guanosine diphosphate mannose_M+2	C16H25N5O16P2	C00096
guanosine monophosphate_M+0	C10H14N5O8P	C00144
guanosine monophosphate_M+1	C10H14N5O8P	C00144
guanosine monophosphate_M+2	C10H14N5O8P	C00144
histidine_M+0	C6H9N3O2	C00135
histidine_M+1	C6H9N3O2	C00135
histidine_M+2	C6H9N3O2	C00135
hypotaurine_M+0	C2H7NO2S	C00519
hypotaurine_M+1	C2H7NO2S	C00519
hypotaurine_M+2	C2H7NO2S	C00519
inosine-monophosphate_M+0	C10H13N4O8P	C00130
inosine-monophosphate_M+1	C10H13N4O8P	C00130
inosine-monophosphate_M+2	C10H13N4O8P	C00130
isoleucine_M+0	C6H13NO2	C00407
isoleucine_M+1	C6H13NO2	C00407
isoleucine_M+2	C6H13NO2	C00407
l-alanine_M+0	C3H7NO2	C00041
l-alanine_M+1	C3H7NO2	C00041
l-alanine_M+2	C3H7NO2	C00041
leucine_M+0	C6H13NO2	C00123
leucine_M+1	C6H13NO2	C00123
leucine_M+2	C6H13NO2	C00123
lipoamide_M+0	C8H15NOS2	C00248
lipoamide_M+1	C8H15NOS2	C00248
lipoamide_M+2	C8H15NOS2	C00248
l-ornithine_M+0	C5H12N2O2	C00077
l-ornithine_M+1	C5H12N2O2	C00077
l-ornithine_M+2	C5H12N2O2	C00077
l-tyrosine methyl ester_M+0	C10H13NO3	C03404
l-tyrosine methyl ester_M+1	C10H13NO3	C03404
l-tyrosine methyl ester_M+2	C10H13NO3	C03404
n,n,n-trimethyllysine_M+0	C9H20N2O2	C03793
n,n,n-trimethyllysine_M+1	C9H20N2O2	C03793
n,n,n-trimethyllysine_M+2	C9H20N2O2	C03793
n,n-dimethylarginine_M+0	C8H18N4O2	C03626
n,n-dimethylarginine_M+1	C8H18N4O2	C03626
n,n-dimethylarginine_M+2	C8H18N4O2	C03626
nicotinamide_M+0	C6H6N2O	C00153
nicotinamide_M+1	C6H6N2O	C00153
nicotinamide_M+2	C6H6N2O	C00153
o-acetylcarnitine_M+0	C9H17NO4	C02571
o-acetylcarnitine_M+1	C9H17NO4	C02571
o-acetylcarnitine_M+2	C9H17NO4	C02571
phosphorylcholine_M+0	C5H14NO4P	C00588
phosphorylcholine_M+1	C5H14NO4P	C00588
phosphorylcholine_M+2	C5H14NO4P	C00588
proline_M+0	C5H9NO2	C00148
proline_M+1	C5H9NO2	C00148
proline_M+2	C5H9NO2	C00148
pyridoxal_M+0	C8H9NO3	C00250
pyridoxal_M+1	C8H9NO3	C00250
pyridoxal_M+2	C8H9NO3	C00250
s-adenosylhomocysteine_M+0	C14H20N6O5S	C00021
s-adenosylhomocysteine_M+1	C14H20N6O5S	C00021
s-adenosylhomocysteine_M+2	C14H20N6O5S	C00021
thiamine_M+0	C12H16N4OS	C00378
thiamine_M+1	C12H16N4OS	C00378
thiamine_M+2	C12H16N4OS	C00378
METABOLITES_END
#END