#METABOLOMICS WORKBENCH yanshan0801_20251027_112218 DATATRACK_ID:6602 STUDY_ID:ST004321 ANALYSIS_ID:AN007199 PROJECT_ID:PR002735
VERSION             	1
CREATED_ON             	October 28, 2025, 6:48 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics study on mouse serum in the context of cancer cachexia with food
PR:PROJECT_TITLE                 	intake control
PR:PROJECT_TYPE                  	Untargeted metabolomics
PR:PROJECT_SUMMARY               	Cancer cachexia is characterized by involuntary weight loss and wasting of fat
PR:PROJECT_SUMMARY               	and muscle tissues, with diminished food intake due to anorexia commonly cited
PR:PROJECT_SUMMARY               	as a cause. However, to what extent reduced food intake drives these symptoms
PR:PROJECT_SUMMARY               	and other cachexia phenotypes, such as fatigue and metabolism, remains generally
PR:PROJECT_SUMMARY               	unclear in preclinical models and patient populations.. Here, we demonstrate the
PR:PROJECT_SUMMARY               	critical need to address this question in cancer cachexia research. Using the
PR:PROJECT_SUMMARY               	colon carcinoma 26 (C26) mouse model, we assessed the role of food intake in key
PR:PROJECT_SUMMARY               	cachexia phenotypes. We found that reduced food intake was the predominant
PR:PROJECT_SUMMARY               	driver of body weight loss and wasting of fat and muscle, suggesting no
PR:PROJECT_SUMMARY               	additional causal mechanisms. In contrast, food intake reduction did not affect
PR:PROJECT_SUMMARY               	physical performance, indicating food intake-independent factors in causing
PR:PROJECT_SUMMARY               	fatigue. We found that cancer cachexia in the C26 mouse model is accompanied by
PR:PROJECT_SUMMARY               	widespread metabolic reprogramming, particularly affecting glucose, fatty acid,
PR:PROJECT_SUMMARY               	and amino acid metabolism. Thus, depending on the model or patient group,
PR:PROJECT_SUMMARY               	reduced food intake may primarily drive some cachectic phenotypes while having
PR:PROJECT_SUMMARY               	no role in others. Discriminating between food intake-mediated effects and those
PR:PROJECT_SUMMARY               	independent of it is critical for guiding research focus and unraveling the
PR:PROJECT_SUMMARY               	causal pathways of cancer cachexia.
PR:INSTITUTE                     	Harvard School of Public Health
PR:DEPARTMENT                    	Department of Molecular Metabolism
PR:LABORATORY                    	Hui Lab
PR:LAST_NAME                     	Yanshan
PR:FIRST_NAME                    	Liang
PR:ADDRESS                       	655 Huntington Ave Room 133, Boston, MA, 02115, USA
PR:EMAIL                         	yliang@hsph.harvard.edu
PR:PHONE                         	8578321174
PR:FUNDING_SOURCE                	NCI and Cancer Research UK
#STUDY
ST:STUDY_TITLE                   	Food intake-independent metabolic alterations in cachectic C26 mice compared to
ST:STUDY_TITLE                   	non-cachectic C26 mice
ST:STUDY_SUMMARY                 	Anorexia is known as a major factor that drives metabolic changes. To probe the
ST:STUDY_SUMMARY                 	extent to which reduced food intake contributes to cancer cachexia-associated
ST:STUDY_SUMMARY                 	metabolic changes, we performed a metabolomics analysis on serum samples
ST:STUDY_SUMMARY                 	collected from the non-cachectic C26 mice (ncxC26, n=10) and cachectic C26 mice
ST:STUDY_SUMMARY                 	(cxC26) on isocaloric feeding (n=12) and a group of ncxC26 on ad libitum diet
ST:STUDY_SUMMARY                 	(n=11). The cxC26 mice and one group of ncxC26 mice were switched to an
ST:STUDY_SUMMARY                 	isocaloric feeding regimen on day 6 post-tumor inoculation. On day 12 post-tumor
ST:STUDY_SUMMARY                 	injection, mice were euthanized, and serum was collected for metabolomic
ST:STUDY_SUMMARY                 	profiling. Metabolic shifts in glucose, fatty acid, amino acid, and citric acid
ST:STUDY_SUMMARY                 	cycle metabolism, driven by the cachectic tumor, tumor-host interactions, and
ST:STUDY_SUMMARY                 	underlying disease mechanisms, were observed in cachectic C26 mice.
ST:INSTITUTE                     	Harvard School of Public Health
ST:DEPARTMENT                    	Department of Molecular Metabolism
ST:LABORATORY                    	Hui Lab
ST:LAST_NAME                     	Liang
ST:FIRST_NAME                    	Yanshan
ST:ADDRESS                       	655 Huntington Ave Room 133, Boston, MA, 02115, USA
ST:EMAIL                         	yliang@hsph.harvard.edu
ST:PHONE                         	8578321174
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	33
ST:NUM_MALES                     	33
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	CD2F1
SU:AGE_OR_AGE_RANGE              	12-16 weeks
SU:WEIGHT_OR_WEIGHT_RANGE        	30-35 g
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Charles River Laboratories
SU:ANIMAL_HOUSING                	22 °C
SU:ANIMAL_LIGHT_CYCLE            	12h light-dark cycle
SU:ANIMAL_FEED                   	PicoLab 5053, LabDiet
#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           	C26_3	C26_3	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_3_Neg; RAW_FILE_NAME(Raw file name)=C26_3_Pos
SUBJECT_SAMPLE_FACTORS           	C26_11	C26_11	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_11_Neg; RAW_FILE_NAME(Raw file name)=C26_11_Pos
SUBJECT_SAMPLE_FACTORS           	C26_15	C26_15	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_15_Neg; RAW_FILE_NAME(Raw file name)=C26_15_Pos
SUBJECT_SAMPLE_FACTORS           	C26_18	C26_18	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_18_Neg; RAW_FILE_NAME(Raw file name)=C26_18_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE11	C26_LE11	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE11_Neg; RAW_FILE_NAME(Raw file name)=C26_LE11_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE12	C26_LE12	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE12_Neg; RAW_FILE_NAME(Raw file name)=C26_LE12_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE42	C26_LE42	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE42_Neg; RAW_FILE_NAME(Raw file name)=C26_LE42_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE43	C26_LE43	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE43_Neg; RAW_FILE_NAME(Raw file name)=C26_LE43_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE52	C26_LE52	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE52_Neg; RAW_FILE_NAME(Raw file name)=C26_LE52_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE53	C26_LE53	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE53_Neg; RAW_FILE_NAME(Raw file name)=C26_LE53_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE62	C26_LE62	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE62_Neg; RAW_FILE_NAME(Raw file name)=C26_LE62_Pos
SUBJECT_SAMPLE_FACTORS           	C26_LE64	C26_LE64	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=C26_LE64_Neg; RAW_FILE_NAME(Raw file name)=C26_LE64_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_4	CT26_4	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_4_Neg; RAW_FILE_NAME(Raw file name)=CT26_4_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_8	CT26_8	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_8_Neg; RAW_FILE_NAME(Raw file name)=CT26_8_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_10	CT26_10	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_10_Neg; RAW_FILE_NAME(Raw file name)=CT26_10_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_13	CT26_13	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_13_Neg; RAW_FILE_NAME(Raw file name)=CT26_13_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_14	CT26_14	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_14_Neg; RAW_FILE_NAME(Raw file name)=CT26_14_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_22	CT26_22	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_22_Neg; RAW_FILE_NAME(Raw file name)=CT26_22_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_23	CT26_23	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_23_Neg; RAW_FILE_NAME(Raw file name)=CT26_23_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_24	CT26_24	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_24_Neg; RAW_FILE_NAME(Raw file name)=CT26_24_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_LE51	CT26_LE51	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_LE51_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE51_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_VLE22	CT26_VLE22	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	RAW_FILE_NAME(Raw file name)=CT26_VLE22_Neg; RAW_FILE_NAME(Raw file name)=CT26_VLE22_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_1	CT26_1	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_1_Neg; RAW_FILE_NAME(Raw file name)=CT26_1_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_5	CT26_5	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_5_Neg; RAW_FILE_NAME(Raw file name)=CT26_5_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_6	CT26_6	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_6_Neg; RAW_FILE_NAME(Raw file name)=CT26_6_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_7	CT26_7	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_7_Neg; RAW_FILE_NAME(Raw file name)=CT26_7_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_9	CT26_9	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_9_Neg; RAW_FILE_NAME(Raw file name)=CT26_9_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_17	CT26_17	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_17_Neg; RAW_FILE_NAME(Raw file name)=CT26_17_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_21	CT26_21	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_21_Neg; RAW_FILE_NAME(Raw file name)=CT26_21_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_LE24	CT26_LE24	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_LE24_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE24_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_LE31	CT26_LE31	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_LE31_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE31_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_LE32	CT26_LE32	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_LE32_Neg; RAW_FILE_NAME(Raw file name)=CT26_LE32_Pos
SUBJECT_SAMPLE_FACTORS           	CT26_VLE23	CT26_VLE23	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	RAW_FILE_NAME(Raw file name)=CT26_VLE23_Neg; RAW_FILE_NAME(Raw file name)=CT26_VLE23_Pos
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected by cardiac puncture after the mice were euthanized by
CO:COLLECTION_SUMMARY            	cervical dislocation. Serum samples were obtained by centrifugation at 10,000 g
CO:COLLECTION_SUMMARY            	for 10 minutes and stored at -80 °C until use.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	We included three groups: cachectic C26 mice on isocaloric feeding,
TR:TREATMENT_SUMMARY             	non-cachectic C26 mice on isocaloric feeding, and non-cachectic C26 mice on ad
TR:TREATMENT_SUMMARY             	lib.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Serum metabolites were extracted using extraction buffer (acetonitrile:
SP:SAMPLEPREP_SUMMARY            	methanol: water, 4: 4: 2, v: v: v) at a volume-to-volume ratio of 1:20 (uL to
SP:SAMPLEPREP_SUMMARY            	uL), followed immediately by vortexing for 10 seconds. The mixture was then
SP:SAMPLEPREP_SUMMARY            	incubated at 4 °C for 10 min before centrifugation at 16,000 g at 4 °C for 10
SP:SAMPLEPREP_SUMMARY            	min. The supernatant was transferred to an LC-MS vial and analyzed on the LC-MS.
SP:SAMPLEPREP_SUMMARY            	A pooled quality control (QC) sample was prepared by mixing 20 uL from each
SP:SAMPLEPREP_SUMMARY            	experimental sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC method for metabolomics
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	water: acetonitrile 95:5 containing 10 mM ammonium acetate and 10 mM ammonium
CH:SOLVENT_A                     	hydroxide
CH:SOLVENT_B                     	water: acetonitrile 20:80 containing 10 mM ammonium acetate and 10 mM ammonium
CH:SOLVENT_B                     	hydroxide
CH:FLOW_GRADIENT                 	0 ~ 3 min, 100% B; 3.2 ~ 6.2 min, 90% B; 6.5. ~ 10.5 min, 80% B; 10.7 ~ 13.5
CH:FLOW_GRADIENT                 	min, 70% B; 13.7 ~ 16 min, 45% B; and 16.5 ~ 22 min, 100% B
CH:FLOW_RATE                     	0.3 mL/ min
CH:COLUMN_TEMPERATURE            	30
CH:INJECTION_TEMPERATURE         	4
CH:SAMPLE_INJECTION              	5 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 480
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For MS1 acquisition, the MS scanned from 70 to 1000 m/z with switching polarity
MS:MS_COMMENTS                   	at a resolution of 120,000 for all experimental samples. The relevant parameters
MS:MS_COMMENTS                   	were: sheath gas, 40; auxiliary gas, 10; sweep gas, 2; spray voltage, 3.5 kV;
MS:MS_COMMENTS                   	capillary temperature, 300 °C; S-lens, 45. The resolution was set at 120,000
MS:MS_COMMENTS                   	(at m/z 200). Maximum injection time (max IT) was set at 500 ms, and automatic
MS:MS_COMMENTS                   	gain control (AGC) was set at 3 × 106.MS1 raw data files were converted into
MS:MS_COMMENTS                   	mzxML using msconvert and imported to EI-Maven (Elucidata, Cambridge, MA) for
MS:MS_COMMENTS                   	targeted metabolomics. Metabolites were identified using an in-house library
MS:MS_COMMENTS                   	based on accurate mass and retention time.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity
MS_METABOLITE_DATA_START
Samples	C26_3	C26_11	C26_15	C26_18	C26_LE11	C26_LE12	C26_LE42	C26_LE43	C26_LE52	C26_LE53	C26_LE62	C26_LE64	CT26_4	CT26_8	CT26_10	CT26_13	CT26_14	CT26_22	CT26_23	CT26_24	CT26_LE51	CT26_VLE22	CT26_1	CT26_5	CT26_6	CT26_7	CT26_9	CT26_17	CT26_21	CT26_LE24	CT26_LE31	CT26_LE32	CT26_VLE23
Factors	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:cxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:isocaloric feeding	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib	Sample source:Serum | Group:ncxC26 | Treatment:ad lib
Argininosuccinate	19332.42	26283.11	21752.32	24172.05	48019.48	28180.8	24938.88	30246.95	8073.04	32426.13	21926.64	23133.41	24042.65	14526.73	32102.06	19719.82	26493.4	29300.06	20321.69	13500.01	24228.41	36608.06	13150.8	24990.03	26248.47	22815.93	9486.83	24960.05	12390.42	19298.39	15013.22	9772.99	13887
Cytidine	347103.67	694250.62	174386.65	374689.88	452332.78	482647.84	288472	568207.57	643271.56	452985.88	325121.36	280500.06	420766.03	334543.04	435754.76	299327.45	299711.6	442684.76	302507.21	332821.6	501110.44	346785.93	211962.19	315558.58	353591.75	275060.57	304742.34	371408.74	320386.14	338969.49	533599.88	403964.75	231920.05
Glutathione	536252.47	293864.26	279252.78	214238.99	922363.99	401581.99	498459.31	257316.84	171162.04	1200112.93	330468.02	282970.62	279072.17	286375.75	284861.18	194195.23	245085.3	165628.11	217871.52	196575.98	674472.25	164033.94	276255.05	384186.22	355655.21	199299.93	318727.35	480320.58	146335	169493.07	240051.91	174159.47	265755.34
Glutathione disulfide	195192.27	320766.57	134401.04	214570.75	421268.72	203404.19	190262.2	92351.27	83331.68	207360.71	116500.96	73179.56	271373.91	304689.16	345855.4	202766.38	318670.63	577416.05	610469.42	230035.52	239911.91	252454.84	314285.72	528346.62	373232.65	443136.62	1132276.22	342133.59	195108.13	442143.12	271425.89	242617.45	424258.05
Asymmetric dimethylarginine	3623874.01	3900430.36	3674133.24	2451852.06	2163753.77	2095747.07	1600402.55	2682263.04	2610662.32	3190301.35	1616578.78	2332092.85	2623709.87	2810723.48	2529402.13	3000959.37	3290969.37	1705339.86	1455463.22	2429305.46	1619062.58	1429762.98	1920169.79	2874710.02	3204890.23	3632943.43	1998463.51	2298888.88	1505466.69	1837363.92	2348427.96	1801628.84	1858332.32
Trimethyllysine	1706487.07	2511741.29	1807918.99	2178613.47	2070682.07	1859443.53	1751413.58	1561801.43	1463959.8	1905295.74	1356266.26	1445548.94	1461235.58	1241887.42	1981479.19	1235309.43	2174415.59	1351097.66	3172901.8	1544993.52	1785813.21	1409319.09	980600.73	1241680.95	1419493.94	1347279.82	1236695.55	1520660.01	1233772.78	1106124.57	1056020.81	1742531.65	1329477.16
Aminoadipate	86651.91	76358.39	95412.24	85339.55	103476.23	92727.11	73911.18	110941.38	69523.51	88923.55	79293.8	54070.57	82953.23	66967.25	90185.76	66922.78	72342.26	76842.54	59776.86	82075.78	76987.83	91306.76	52750.57	84655.11	83528.06	79553.6	83275.28	93662.2	60485.56	68959.39	58552.7	56072.35	82306.13
Glycerophosphocholine	3558000.31	7956505.78	4351635.05	5595150.26	7529249.87	2659913.46	6478928.06	3754912.71	1565703.09	3199054.73	5572038.96	5572775.86	3643505.93	5064545.86	12989091.51	6366801.17	7715488.66	5970513.08	5977105.5	5221259.16	4994993.47	3373129.36	3075326.29	6854862.9	6658400.84	7348237.16	2873265.76	4453557.95	8148237.92	6412055.55	7601095.53	4569669.14	3847367.5
Dimethylglycine	2181620.49	1872906.23	1482920.38	1398098.71	2392260.95	3135726.08	1478838.12	2218774.89	1652706.79	3079274.52	2079946.49	1772875.29	1479519.1	1070408.82	1204787.09	866725.12	1162640.11	1264990.21	572782.48	944634.4	1088854.61	1251598.79	1039515.55	1066931.04	1124309.79	1072974.83	915277.23	825717.43	636085.47	1116805.41	1209983.88	779297.84	834865.97
gamma-glutamyl-alanine	57492.51	20492.01	23583.54	25853.14	79773.32	28409.65	50113.41	9051.49	11216.48	91532.11	58720.97	39156.34	75319.96	30016.54	42907.22	54392.15	18081.82	38269.64	11994.49	18759.5	87265.06	82294.31	54714.56	77391.61	99569.39	63525.12	77329.04	87086.47	18644.11	78564.23	24745.1	23993.72	96145.84
Homocitrulline	177289	158752.15	127115.05	142131.92	149733.74	146571.77	128356.62	127568.65	95837.73	192094.81	150696.69	162749.23	153841.63	107572.06	130807.02	136567.27	131044.72	110204.57	86237.95	108180.14	147990.69	106572.66	69890.3	97921.48	112707.74	108256.7	79652.7	86541.17	55738.76	63158.15	92305.93	65959.68	58487.82
Guanidinosuccinic acid	2803.41	0	0	6350.53	8840.51	15866.09	2499.33	8212.01	6175.65	2661.74	2295.29	2647.93	12905.44	14587.64	12856.27	4803.73	16029.18	10262.92	10388.23	10689.9	19510.2	13698.31	49675.64	38013.49	44246.64	34294.34	54013.04	50348.43	13642.71	35159.01	26473.58	23613.55	45302.22
Riboflavin	32699.3	45121.79	40400.97	32471.56	77453.17	90652.03	34781.4	91492.68	70289.77	50786.26	44309	53748.7	40507.12	37755.09	46087.72	56415.27	50731.42	67019.01	1069668.86	44953.38	18060.41	33494.43	22804.95	50126.22	35774.37	52256.54	552345.9	41566.52	26003.46	20339.11	60610.87	18501.96	88753.23
S-Adenosyl-homocysteine	50192.41	130462.75	41600.4	136332.89	148549.74	97789.96	35235.07	27383.98	21002.14	122052.62	22595.52	26882.39	85942.51	93293.44	166619.17	91955.61	226997.55	163932.17	201683.82	65547.6	185585.77	110954.19	27737.01	187448.48	59312.89	44518.52	52379.04	41143.5	47222.71	74305.6	87667.7	52741.76	45586.42
Choline	161297832	206562379.6	105475285.4	130434615.6	157918016.4	126536251.8	102369663	153740965.6	165785907.8	148902154.2	119177516.7	129777963.3	173745412	202793419.1	198607491.6	139320463.8	203867083.5	200386842.3	109052851.4	116533548.8	108070301.1	139616704.3	113852866.5	199902247.8	174212528.1	165095956.1	164260423.8	148271848.8	92819314.98	109012071.8	133936535.3	111320376.6	116865528.2
Sarcosine	11459041.67	15625224.75	11791900.41	13812933	14577519.5	9156841.38	9113825.16	8647146.66	9595353.62	15417451.28	10817410.84	10691212.12	11108869.53	10032959.41	14380934.41	12818002.29	19136544.06	10780980.97	10523956.03	7852210.92	9536994.24	10845547.22	7608156.58	10137639.24	9655132.8	7867442.38	9085925.47	9137660.56	10953016.71	9195038	9412415.08	9187452.41	10083311.22
5-Aminolevulinate	804767.86	732904.44	861763.43	669423.59	413046.37	278430.66	359629.05	231706.36	315898.54	609292.4	480623.15	499452.95	415572.3	575786.2	508365.86	712141.35	535095.18	371054.58	372838.28	376189.91	249380.7	214412.79	526776.49	888550.11	743272.88	785715.57	563733.81	632787.41	421944.23	492213.56	721321.66	479596.94	462082.76
AMP	48825.69	3328628	1206430.88	5665883.5	3457999.75	710963.31	1492127.38	806468.69	678654	960823.06	13969.22	761576	49837.86	26007.24	1469057.38	77016.13	7117022.5	114454.82	1239868.25	173923.23	873837.81	307002.44	4593.19	901924.31	327861.66	28057.21	11470.78	46344.06	1820119.62	390239.03	89915.68	232232.52	699631.75
Arginine	31530473.08	27700028.75	40015876.59	10822826.93	4231014.03	10534022.19	13720328.25	20206287.88	22890648.12	22389046.5	9265341.44	19359053	10855859.28	11746198.16	12061462.33	14309143.11	16632230.02	5995505.69	8894729.83	9175581.89	7508305.75	6676547.76	8921666.76	5897006.78	13704616.51	14312714.85	13493823.34	11266132.94	6675791.28	6715749.84	1888618.1	8385256.5	8162950.44
Cystine	285145.75	318969.38	543530.94	256982.98	372188.34	291765.72	275195.16	382422.84	508056.03	336882.22	238154.3	316894.81	354702.03	315419.22	250715.33	450030.66	430511.53	389527.41	96875.25	489352.78	444221.66	638241.44	278735.16	640817.19	470657.09	673163.06	406406	287637.22	262467.34	252463.08	522760.66	541089.44	376962.59
Glutamine	40691294.42	42211633.22	41882306.96	33658898.07	34504909.04	26297521.29	27786379.57	34091495.83	43770619.3	45939201.7	30605883.59	36206177.16	43338574.19	43573118.98	46899134.63	53637331.57	52107027.18	32734293.9	30414845.74	39941970.94	30928050.87	37651225.93	31719741.29	44244563.43	48348890.78	50011223.74	39854628.83	37401045.3	31672740.51	30850746.34	38706025.59	34984914.61	30393706.21
Histidine	1847631.38	2110156.75	1655689.88	1225785.5	1091760.88	805220.31	911348.75	875451.19	886666.69	1140255.25	927324.19	773912.94	1412420.5	1050176.88	1563615.12	2041533.12	1857091.88	1315034.88	658512.56	1564849.12	1126107.88	928403.25	885722.81	1548735.38	1663950.88	1306395.38	1625798.38	1204036.38	586427.56	868748.5	842123.81	989142.06	1037891.56
Lysine	2350635.75	2089981.35	2588006.89	2047983.11	1573442.93	1845368.61	1227879.08	2939191.23	4160168.48	2645042.73	1028042.42	1693677.73	1514183.91	1582522.65	2402509.18	3239173.45	2305376.5	1905690.25	1138546.24	2194429.64	2054669.4	1359238.1	953881.63	1635154.35	1738951.44	1970521.92	1676418.6	2034853.42	1504406.5	1259210.43	1346291.04	1352366.07	1415623.11
Methionine	2531297.25	2630884.44	2342210.15	1968089.74	1637305.44	1229133.06	1619272.63	1369516.78	2019667.58	3293581.06	1543811.31	2187538.41	2342301.52	1698704.31	3319776.35	3820877.07	2410585.1	1919520.5	1388115.15	1809404.99	1761180.71	1803220.29	2285521.45	2841662.44	3013915.26	2982959.51	2498196.83	2460509.14	1925546.06	2360327.34	2298177.95	2006464.94	2278514.54
NAD	264932.08	324067.04	253524.05	247531.78	329946.46	239295.89	273523.62	344913.91	338725.4	429687.66	285180.24	382537.47	286573.03	312840.44	251951.29	186279.94	275775.22	277569.5	159522.27	287736.49	308052.58	212593.76	315396.2	263650.08	316598.1	249041.6	244903.84	223357.12	208182.9	199574.19	236284.72	278728.76	285297.2
Proline	13195531.23	14566317.13	11474162.98	11213036.7	9703583.78	6516038.74	7864896.55	7818360.13	10083496.95	15664785.39	7791141.89	12223971.19	18211717.86	14837356.45	19020892.04	20010713.33	17252577.31	11763893.95	9916223.45	12247045.17	13654627.97	11553167.59	11116808.94	12565597.78	16658244.51	15806495.75	9035621.95	12701719.89	9958399.81	10498512.68	11161494.37	11318918.55	10210985.92
4-aminobutyrate	176356.18	263814.1	177794.79	254830.23	200202.75	121953.16	214021.92	117311.71	114328.98	153970.39	295003.7	163731.19	126659.71	159636.23	231004.07	206195.81	524441.25	120868.78	273886.39	82177.38	125077.65	97134.19	146350.06	208027.09	147192.22	108802.37	160027.76	110348.63	108543.87	437692.65	215602.06	175114.84	111174.52
Biotin	142647.7	645391.31	72401.36	155585.9	165752.45	98877.95	60399.89	237262.54	238582.14	187493.16	141595.99	147519.03	171813.98	201437.4	277239.57	132274.05	114730.69	103887.17	108317.12	72207.17	108078.48	94587.53	105584.78	196686.63	140944.19	81775.75	127270.82	91371.86	128121.78	112238.93	471149.3	140329.44	62223.93
Creatinine	13496896.78	11477098.75	10904768.19	12696213.16	13225520.08	11479418.35	11187140.83	8207862.62	6485771.67	12517135.91	11298029.1	11925597.25	11074370.48	17120926.19	11191575.26	10854183.61	10663435.7	8438532.85	5823088.69	9063325.01	7848593.81	8398563.87	7967710.87	9895325.7	10813758.42	9537324.41	8705127	7008414.12	5010599.32	6787269.53	8306821.26	6407017.3	7933511.04
Guanine	106048.19	107997.89	66259.63	77121.11	48332.94	36128.96	56698.62	55381.98	81207.66	45409.11	64675.21	75539.35	94963.34	136704.11	123151.43	121794.96	66818.64	130292.75	82032.18	69547.82	59800.8	99479.84	72588.34	100934.11	70811.66	60332.48	56157.3	56179.51	50244.64	57517.74	84897.68	54775.4	31975.37
Homoarginine	204001.81	198952.41	215639.23	156544.99	50372.35	41049.07	37854.83	73051.52	102733.59	86011.49	43629.98	62277.12	157034.74	168642.42	156077.57	175029.64	169203.57	109445.95	104183.73	122801.54	48984.39	40228.97	96945.49	148154.75	156507.43	149712.9	134497.45	109258	95316.66	37465.62	54551.43	41963.04	34318.99
Nicotinamide	1335621.03	1591472.1	1210536.72	1497029.22	1224224.55	515052.43	954340.33	923810.41	649023.74	755862.44	701860.91	775220.59	927575.75	646382.51	1490312.63	1195730.74	2454579.06	1044040.49	1772149.81	1451201.59	690437.35	939974.21	1263480.22	1723157.74	1497463.91	1633878.91	1553042.75	1180164.99	1200329.78	932534.75	1629868.78	1420872.35	1377067.13
Ophthalmate	45972.14	65828.23	45168.73	49418.69	173398.42	48818.14	41635.77	28294.09	29737.65	77239.73	41757.19	24864.8	40366.66	23398.8	46318.53	8097.59	42119.72	80574.29	81441.7	17149.83	89397.74	55198.9	63181.39	35739.43	21282.12	45234.2	83184.4	32236.27	10329.58	33605.6	43566.66	21471.73	38162.67
S-Adenosylmethionine	30536.02	50164.94	31467.82	63779.51	36034.29	5872.78	29879.53	25588.04	26069.11	20265.46	25815.02	14506.34	26965.63	22172.01	48761.62	29631.58	64462.76	37699.79	31268.33	18779.33	20563.9	24009.07	15441.91	43734.9	33735.94	33497.73	24884.78	14607.8	27049.89	20832.17	32155.14	21524.27	25404.33
Serotonin	479982.92	2159859.27	1313656.91	1542585.32	1413456.7	681196.59	848546.1	1029304.88	1275191.87	1007772.32	125000.62	449458.82	945437.79	746750.28	25031.06	1113003.31	20860.31	862020.13	30406.03	684726.63	1502411.98	1575618.04	233743.59	1864915.67	850047.48	1042400.16	305659.49	31615.62	30783.23	748093.69	557256.03	238277.89	632463.73
2-Aminobutyrate	2181620.49	1872906.23	1482920.38	1398098.71	2392260.95	3135726.08	1478838.12	2218774.89	1652706.79	3079274.52	2079946.49	1772875.29	1479519.1	1070408.82	1204787.09	866725.12	1162640.11	1264990.21	572782.48	944634.4	1088854.61	1251598.79	1039515.55	1066931.04	1124309.79	1072974.83	915277.23	825717.43	636085.47	1116805.41	1209983.88	779297.84	834865.97
Carnitine	29449275.42	32887416.72	19107626.2	19933955.83	37143121.94	20409009.99	12706113.26	43620272.45	53147978.09	34098802.72	19337811.19	18455243.95	39174642.95	23826217.38	31698777.06	37901770.96	40152904.87	22853608.18	28964196.14	15217379.19	16379919.96	24411640.05	77768765.86	74377047.39	64093322.4	36424633.72	58483414.92	45139679.91	39775726.06	39678275.93	35637587.22	33139229.27	46925788.61
histamine	1935174.79	13509372.3	2756719.02	5838296.17	10131791.95	1778844.83	2117293.69	2904867.67	5934286.48	1925069.06	3711591.93	2423492.24	2254824.67	3254111.11	6564185.22	1825719.79	5563007.66	2259075.12	10868288.25	1669828.97	2250340	2377054.61	752282.3	4505364.08	2176964.25	1194074.54	1830758.19	693488.01	2588390.36	2717772.48	2110436.1	4191812.5	1146200.67
3-methyl-histidine	3469755.93	3460332.97	3478610.28	2874767.17	2364694.72	1900508.28	1755072.36	2431752.63	2176880.83	2682957.19	1716865.32	2221922.45	2867475.58	3095693.21	3969552.77	3908992.99	3920848.15	2293436.91	1860185.5	3387556.59	2278357.35	2098191.45	942789.69	1795697.3	1779432.47	2105233.58	1187395.44	1325416.53	1251719.89	1283595.77	1422233.65	1124414.67	1161445.69
Carnosine	324956.4	340032.29	449229.71	690595.76	372352.07	195235.09	212198.71	225912.55	402281.48	387334.95	322102.6	223286.88	428051.76	359389.74	588439.3	298671.33	1734114.4	287316.29	407298.1	286734.81	282309.67	351437.58	304903.86	362163.97	391506.74	299877.31	389745.72	306184.67	514013.69	310346.04	360416.51	292837.03	408855.74
Creatine Phosphate	1239425.51	415257.07	317017.66	205490.76	435971.84	784372.95	998435.25	1331884.74	992520.86	1054769.83	1228469.04	1658112.8	1942070.04	2499338.86	329988.91	1890013.3	175438.04	1310879.06	229846.55	1570767.46	1061325.75	1035169.07	1232066	569095.2	1919983.85	2350276.31	1521668.38	1185637.05	188508.57	1207993.02	2013135.98	483658.39	1286647.15
Glucosamine	80543.99	12491.2	53004.03	37363.64	42423.33	21677.52	33792.74	26259.34	6984.24	38953.63	23012.54	23508.19	62911.13	31907.16	34160.42	51728.33	57856.98	26757.03	33557.55	35628.2	45350.79	57614.13	55641.73	99243.3	122115.38	91506.78	119997.27	110925.47	53936.22	74526.83	40144.75	53501.86	86671.51
Glutaryl-carnitine	72542.44	72994.71	29128.45	67647.06	242683.11	127322.37	64758.15	121837.08	79100.76	117828.27	117939.6	72160.64	129236.04	66707.54	83181.22	61080.27	93821.33	116307.07	72713.64	71845.45	86323.35	69915.07	49207.77	79051.03	57404.67	42212.87	45617.74	45301.29	27328.61	58787.55	79871.15	48337.5	42413.18
Homoserine	328243.57	376673.95	394331.88	308810.19	277105.1	230055.04	235857.02	299024.7	470850.94	432135	275487.79	416160.99	469985.03	358107.71	562097.57	516781.31	435476.34	301182.91	292779.29	325154.01	299813.53	299047.67	241465.12	313084.32	290913.11	329452.56	306692.39	258493.24	176471.37	237189.3	288560.99	220179.84	141279.69
Hypotaurine	85559.4	210601.49	34373.36	74479.31	171059.61	118748.22	45386.35	204865.32	309578.12	91232.37	101466.55	96623.98	152779.4	178012.61	111848.14	251667.03	149031.11	311711.41	57956.19	55298.61	79488.03	96499	340312.44	382258.77	352815.61	408839.37	390809.46	199985.89	256453.56	415284.14	411424.42	484597.74	385007.34
Kynurenine	82135.93	62425.09	93768.1	67657.44	127234.75	126460.89	74030.93	152021.01	141478.74	95824.71	92021.29	75617.4	68241.92	56191.26	72722.36	54859.56	70371.77	58050.54	28374.26	82774.69	57318.14	59416.88	22250.61	13987.17	26314.85	23962.35	17642.86	19745.63	22834.82	29086.6	41235.16	18570.49	28566.11
Palmitoyl-Carnitine	2323404.97	2503647.46	2886957.9	1582020.9	2679553.54	1947690.14	3042015.26	1899799.05	326282.12	2821373.56	3036777.63	3363265.12	4491826.15	9380317.5	4491282.09	1743825.09	2681708.31	3786912.4	1537097.6	2451388.44	3478778.56	2524980.44	2075198.56	1385286.42	1356412.92	1769316.36	1358535.23	761217.18	710451.03	1012552.43	2295868.4	641423.74	855393.2
pipecolinic acid	1573073	1506546.52	1372354.12	1616514.65	1415265.49	1239933.12	1317696.76	995208.76	595247.66	1846952.5	1184129.12	1432511.35	1112815.1	1301013.91	1269423.9	1540228.01	1314460.23	874690.43	622132.25	1227761.97	995543.64	1049539.1	1458221.44	1183800.51	1310815.35	1246270.62	1153606.76	1670139.23	915436.85	1322183.71	980964.73	1147827.17	958042.28
4-Imidazoleacetate	139712.68	77420.71	81050.48	116007.03	138094.84	212537.46	100597.29	57917.9	39052.09	168877.12	88787.31	120822.34	161518.98	509732.31	98928.41	150759.86	99033.65	71909.57	54006.49	114436.32	72298.03	107150.7	154359.2	155170.24	182478.3	125004.09	184799.55	164938.92	86953.19	177489.42	141902.11	156361.01	126574.62
Adenosine	383509.12	1087697.44	899976.46	1062067.76	449945.75	779731.32	378818.15	882085.44	824123.39	406813.76	204941.93	580346.56	386226.47	222872.73	1240306.54	889666.84	683233.91	404670.09	1070760.76	601817.08	1304718.54	656313.57	303460.03	1473417.2	750671.14	248695.36	28023.94	216271.95	1247903.53	788018	487154.79	301693.32	580967.14
Anserine	924861.77	1245309.7	1751939.14	2692459.71	1187669.9	524905.68	992362.47	582034.38	1231788.52	1272591.36	877363.51	591795.37	972012.89	984686.43	1670368.73	666522.25	7031363.83	734573.34	936785.1	774984.51	610940.91	812765.66	486033.43	878204.58	909671.23	756133.86	846190.61	817998.58	1483388.9	683975.71	835600.77	635932.51	880809.49
Betaine	92388765.76	87424885.83	56233430.49	60032536.28	96117332.35	68124018.94	43752652.71	90640526.38	88961868.41	118609347.2	65005671.71	73978506.84	107217098	100470638.6	103870473.4	110776663.7	105055802.7	84437811.05	60489125.24	84515546.53	70033927.99	88225120.06	92744357.96	137804802.9	120336733.9	117824743.5	96796247.04	96677373.25	84907287.54	86058283.57	115158701.5	90994152.29	101861876.2
cytidine 5'-diphosphocholine (CDP-choline)	20128.85	174067.89	37962.39	130596.91	260988.77	34008.35	159071.59	168039.94	109402.78	50784.74	6464.88	123512.82	2559.96	13091.79	101194.75	9332.51	186476.76	40840.52	92958.23	13618.66	15672.25	34846.42	0	91872.83	28602.77	4077.64	2500.48	10171.66	56038	42575.15	53491.5	25519.05	45244.79
N-Acetyl-lysine	167492.85	118995.59	95642.61	125673.22	246364.7	163445.14	118982.8	149942.63	112655.43	176341.87	94972.94	138181.26	127109.81	124285.31	175677.38	108769.87	136371.66	110730.1	114357.32	97522.41	107454.93	147955.65	172589.07	218983.2	230472.3	202197.91	234601.24	261725.5	132224.64	157552.44	209168.13	132476.45	170435.94
Ornithine	203070.4	407592.1	216393.89	1076059.39	783687.88	231519.1	85762.17	358969.51	399735.07	263631.03	75614.81	130689.73	336728.16	305762.58	631208.14	695452.71	359551.21	615239.43	335163.53	384955.49	358058.22	306927.51	137631.49	564447.15	202340.48	284161.02	271529.35	259112.81	253805.55	210863.99	491709.99	164874.78	122479.34
Adenosine 5'-diphosphoribose (ADP-ribose)	8522.66	393474.99	160377.85	432920.92	759912.1	52296.38	210455.51	102568.44	49222.44	79488.76	5569.27	101580.1	32747.35	19192.98	232344.66	0	1091344.64	22378.6	279214.53	12983.71	87499.37	38639.23	56894.98	390461.23	91382.49	3390.74	83223.17	6865.52	353214.68	65548.08	22728.19	74764.77	52267.99
Creatine	168413595.7	240869478.8	183525049	218327207	213983133.6	146455585.6	143540278.1	134896205.8	144728731.9	232569206.6	161086168.6	162088409.2	172286585.7	151022233.5	219499523.2	186158054.6	295927534.1	167820244.7	168340552.5	127418455.5	152476786.8	167476665.9	113178220.4	144566021.7	139013430.9	112194235.5	131616865.4	132484050.9	179552118	152222209.2	143164757.1	141200692.8	156538911.6
Methylnicotinamide	3742525.52	5910575.78	4235972.47	2993058.59	6803207.57	10512030.23	1993787.94	20180487.94	21559358.85	6075346.64	2279425.5	3949350.35	1509918.79	1649314.75	1971336.78	2715965.66	3378645.08	1403964.5	1559201.48	2153944.34	1910223.15	1546744.53	2067887.35	3280062.09	3587454.39	4238541.78	4267117.05	2050093.01	2167783.08	2385647.74	2944636.64	3299068.49	2255709.96
O-Acetyl-L-carnitine	252047440.5	211438359.3	210415187.3	164620116.5	192805743.8	134577099.9	132158158.8	176498637.5	63538955.59	215660485.2	141713797.3	177649261.8	319929597.9	283252264.8	301568688.8	288116721.1	338949799.3	192146290.8	161225724.8	268606440.9	197155995	231253727.9	172131564.7	294514719.9	244271850.7	233135070.9	237865560.4	189472011.8	132287646.8	153524438.2	297547887.8	183160124.5	153113444.9
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m/z	retention index	adduct	formula
Argininosuccinate	291.130157	9.696	[M+H]+	C10H18N4O6
Cytidine	244.09285	3.369	[M+H]+	C9H13N3O5
Glutathione	308.091339	8.319	[M+H]+	C10H17N3O6S
Glutathione disulfide	613.159912	10.489	[M+H]+	C20H32N6O12S2
Asymmetric dimethylarginine	203.15036	10.25	[M+H]+	C8H18N4O2
Trimethyllysine	189.159866	12.688	[M+H]+	C9H20N2O2
Aminoadipate	162.076157	8.177	[M+H]+	C6H11NO4
Glycerophosphocholine	258.11026	7.031	[M+H]+	C8H20NO6P
Dimethylglycine	104.070694	4.952	[M+H]+	C4H9NO2
gamma-glutamyl-alanine	219.097672	8.143	[M+H]+	C8H14N2O5
Homocitrulline	190.118744	6.803	[M+H]+	C7H15N3O3
Guanidinosuccinic acid	176.066696	7.896	[M+H]+	C5H9N3O4
Riboflavin	377.145874	2.505	[M+H]+	C17H20N4O6
S-Adenosyl-homocysteine	385.12912	6.888	[M+H]+	C14H20N6O5S
Choline	104.106956	4.735	[M+H]+	C5H13NO
Sarcosine	90.054947	5.874	[M+H]+	C3H7NO2
5-Aminolevulinate	132.065781	5.876	[M+H]+	C5H9NO3
AMP	348.070496	8.717	[M+H]+	C10H14N5O7P
Arginine	175.119064	11.465	[M+H]+	C6H14N4O2
Cystine	241.031281	8.996	[M+H]+	C6H12N2O4S2
Glutamine	147.076416	6.633	[M+H]+	C5H10N2O3
Histidine	156.076874	8.939	[M+H]+	C6H9N3O2
Lysine	147.112869	12.337	[M+H]+	C6H14N2O2
Methionine	150.058411	3.863	[M+H]+	C5H11NO2S
NAD	664.116882	8.83	[M+H]+	C21H27N7O14P2
Proline	116.070679	5.19	[M+H]+	C5H9NO2
4-aminobutyrate	104.070671	6.607	[M+H]+	C4H9NO2
Biotin	245.096024	3.374	[M+H]+	C10H16N2O3S
Creatinine	114.066216	2.471	[M+H]+	C4H7N3O
Guanine	152.056747	3.655	[M+H]+	C5H5N5O
Homoarginine	189.134689	11.443	[M+H]+	C7H16N4O2
Nicotinamide	123.05526	1.744	[M+H]+	C6H6N2O
Ophthalmate	290.134857	7.714	[M+H]+	C11H19N3O6
S-Adenosylmethionine	399.144562	9.92	[M+H]+	C15H22N6O5S
Serotonin	177.102386	3.498	[M+H]+	C10H12N2O
2-Aminobutyrate	104.070671	4.947	[M+H]+	C4H9NO2
Carnitine	162.112457	6.127	[M+H]+	C7H15NO3
histamine	112.086937	6.464	[M+H]+	C5H9N3
3-methyl-histidine	170.092545	7.018	[M+H]+	C7H11N3O2
Carnosine	227.114014	8.373	[M+H]+	C9H14N4O3
Creatine Phosphate	212.043152	9.048	[M+H]+	C4H10N3O5P
Glucosamine	180.086761	5.219	[M+H]+	C6H13NO5
Glutaryl-carnitine	276.144409	7.955	[M+H]+	C12H21NO6
Homoserine	120.065521	6.156	[M+H]+	C4H9NO3
Hypotaurine	110.027023	5.827	[M+H]+	C2H7NO2S
Kynurenine	209.092194	3.257	[M+H]+	C10H12N2O3
Palmitoyl-Carnitine	400.342072	1.256	[M+H]+	C23H45NO4
pipecolinic acid	130.086304	5.041	[M+H]+	C6H11NO2
4-Imidazoleacetate	127.050262	5.303	[M+H]+	C5H6N2O2
Adenosine	268.104248	2.396	[M+H]+	C10H13N5O4
Anserine	241.12973	8.285	[M+H]+	C10H16N4O3
Betaine	118.086281	4.104	[M+H]+	C5H11NO2
cytidine 5'-diphosphocholine (CDP-choline)	489.115082	9.043	[M+H]+	C14H26N4O11P2
N-Acetyl-lysine	189.123459	7.031	[M+H]+	C8H16N2O3
Ornithine	133.097183	11.266	[M+H]+	C5H12N2O2
Adenosine 5'-diphosphoribose (ADP-ribose)	560.079346	8.574	[M+H]+	C15H23N5O14P2
Creatine	132.076721	5.881	[M+H]+	C4H9N3O2
Methylnicotinamide	137.07106	5.275	[M+H]+	C7H8N2O
O-Acetyl-L-carnitine	204.123016	4.958	[M+H]+	C9H17NO4
METABOLITES_END
#END