#METABOLOMICS WORKBENCH Anderson222_20251212_084400 DATATRACK_ID:6877 STUDY_ID:ST004441 ANALYSIS_ID:AN007438 PROJECT_ID:PR002804
VERSION             	1
CREATED_ON             	December 15, 2025, 1:02 pm
#PROJECT
PR:PROJECT_TITLE                 	The Nicotinamide Salvage Pathway is a Unique Metabolic target in High-Risk MDS
PR:PROJECT_TITLE                 	Stem Cells
PR:PROJECT_SUMMARY               	High-risk myelodysplastic syndrome (HR-MDS) is an incurable malignant clonal
PR:PROJECT_SUMMARY               	disorder originating in the hematopoietic stem and progenitor cells (HSPC). The
PR:PROJECT_SUMMARY               	current standard of care for HR-MDS patients is hypomethylating agents, like
PR:PROJECT_SUMMARY               	azacitidine; however, the response rate is poor, usually with remission of less
PR:PROJECT_SUMMARY               	than two years. Thus, to improve HR-MDS patient outcomes, an unmet clinical
PR:PROJECT_SUMMARY               	need, it is essential to identify better therapeutic targets by exploring
PR:PROJECT_SUMMARY               	vulnerabilities of HR-MDS HSPCs. We have previously demonstrated that inhibiting
PR:PROJECT_SUMMARY               	protein synthesis is a vulnerability for HR-MDS. Subsequently, we identified
PR:PROJECT_SUMMARY               	that HR-MDS HSPCs have a significant upregulation of metabolic proteins required
PR:PROJECT_SUMMARY               	for glycolysis, TCA cycle and oxidative phosphorylation. Consistently, we see
PR:PROJECT_SUMMARY               	reduced glycolytic and TCA cycle metabolites, but an increased oxygen
PR:PROJECT_SUMMARY               	consumption rate in HR-MDS HSPCs compared to healthy, suggesting an increased
PR:PROJECT_SUMMARY               	metabolic rate. Most of the enriched proteins in HR-MDS either use NAD for
PR:PROJECT_SUMMARY               	energy production, maintain NAD(H) redox balance or use NAD as a cofactor for
PR:PROJECT_SUMMARY               	their function. Therefore, we inhibited NAMPT, the rate-limiting enzyme in the
PR:PROJECT_SUMMARY               	nicotinamide salvage pathway of NAD anabolism, using small molecule inhibitors
PR:PROJECT_SUMMARY               	and genetic approaches. NAMPT inhibition significantly decreased NAD levels,
PR:PROJECT_SUMMARY               	reducing the oxygen consuming capacity of HR-MDS-HSPCs compared to normal.
PR:PROJECT_SUMMARY               	Consequently, to compensate, HR-MDS HSPCs, upon NAMPT inhibition positively
PR:PROJECT_SUMMARY               	enriched metabolic proteins associated with amino acid metabolism, lipid
PR:PROJECT_SUMMARY               	metabolism, and the citric acid cycle increasing carbon flux into the
PR:PROJECT_SUMMARY               	aspartate-malate shuttle and the pentose phosphate pathway, while reducing flux
PR:PROJECT_SUMMARY               	through glycolysis and citric acid cycle. Finally, from a functional
PR:PROJECT_SUMMARY               	perspective, NAMPT significantly impaired self-renewal and colony forming
PR:PROJECT_SUMMARY               	potential of HR-MDS HSPCs compared to normal. Importantly, we observed increased
PR:PROJECT_SUMMARY               	cell death of HR-MDS HSPCs compared to normal in both in vitro cultures and in
PR:PROJECT_SUMMARY               	vivo xenograft studies, indicating NAMPT as a tractable target for therapeutic
PR:PROJECT_SUMMARY               	inhibition in HR- MDS patients. Collectively, our data suggest that NAMPT is
PR:PROJECT_SUMMARY               	uniquely required for the function and survival of HR-MDS HSPCs compared to
PR:PROJECT_SUMMARY               	normal and thus can serve as a promising therapeutic target.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Anderson
PR:FIRST_NAME                    	Colin
PR:ADDRESS                       	13001 East 17th Place
PR:EMAIL                         	Colin.c.anderson@cuanschutz.edu
PR:PHONE                         	303-724-3339
PR:FUNDING_SOURCE                	NIH
#STUDY
ST:STUDY_TITLE                   	Global metabolomic differences upon NAMPT inhibition in MDS-L cells
ST:STUDY_SUMMARY                 	MDS-L cells were treated with DMSO or 100nM OT82, a NAMPT inhibitor for 24h, to
ST:STUDY_SUMMARY                 	identify metabolic changes with NAMPT inhibition. We found that OT82 treatment
ST:STUDY_SUMMARY                 	led to accumulation of amino acids, glycolysis metabolites while leading to
ST:STUDY_SUMMARY                 	reduced abundance of nucleotides, citric acid cycle metabolites and fatty acids.
ST:INSTITUTE                     	University of Colorado School of Medicine
ST:LAST_NAME                     	Anderson
ST:FIRST_NAME                    	Colin
ST:ADDRESS                       	13001 East 17th Place
ST:EMAIL                         	Colin.c.anderson@cuanschutz.edu
ST:PHONE                         	303-724-3339
#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           	-	DS1-118-017	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:7	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-017-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-017+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-018	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:10	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-018-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-018+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-019	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:18	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-019-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-019+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-020	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:22	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-020-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-020+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-021	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:16	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-021-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-021+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-022	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:17	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-022-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-022+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-023	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:13	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-023-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-023+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-024	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:3	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-024-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-024+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-025	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:32	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-025-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-025+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-026	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:31	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-026-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-026+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-027	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:6	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-027-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-027+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-028	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:21	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-028-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-028+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-029	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:19	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-029-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-029+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-030	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:4	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-030-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-030+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-031	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:24	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-031-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-031+.raw
SUBJECT_SAMPLE_FACTORS           	-	DS1-118-032	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:12	RAW_FILE_NAME(Raw data file name NEG)=DS1-118-032-.raw; RAW_FILE_NAME(Raw data file name POS)=DS1-118-032+.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted by gentle centrifugation and media was removed. The cells
CO:COLLECTION_SUMMARY            	were washed several times with PBS before finally being pelleted. The remaining
CO:COLLECTION_SUMMARY            	PBS was aspirated and the cell pellet was flash frozen in liquid nitrogen and
CO:COLLECTION_SUMMARY            	stored at -80C.
CO:SAMPLE_TYPE                   	Stem cells
#TREATMENT
TR:TREATMENT_SUMMARY             	500,000 MDS-L cells were treated with DMSO, 1 nM OT82, 100nM OT82, and 100nM HHT
TR:TREATMENT_SUMMARY             	for 24h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were extracted to a final concentration of 2E06 per mL of cold
SP:SAMPLEPREP_SUMMARY            	MeOH:ACN:H2O (5:3:2, v:v:v). Samples were then vortexed at 4 °C for 30 minutes.
SP:SAMPLEPREP_SUMMARY            	Following vortexing, samples were centrifuged at 12700 RPM for 10 minutes at 4
SP:SAMPLEPREP_SUMMARY            	°C and supernatant was transferred to a new autosampler vial for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	5 Min Positive: After sample randomization, 10 μL of extracts were injected
CH:CHROMATOGRAPHY_SUMMARY        	into a Thermo Vanquish UHPLC system (San Jose, CA, USA) and resolved on a Waters
CH:CHROMATOGRAPHY_SUMMARY        	Acquity BEH C18 column (2.1 x 100 mm, 1.7 um) at 450 μL/min through a 5 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient from 5 to 95% organic solvent B (mobile phases: A = water, 0.1% formic
CH:CHROMATOGRAPHY_SUMMARY        	acid; B = acetonitrile, 0.1% formic acid) in positive ion mode. Solvent
CH:CHROMATOGRAPHY_SUMMARY        	gradient: 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B,
CH:CHROMATOGRAPHY_SUMMARY        	2.75-3 min 95-5% B, 3-5 min hold at 5% B.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% Water; 0.1% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.1% Formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B
CH:FLOW_RATE                     	450 μL/min
CH:COLUMN_TEMPERATURE            	45°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 120
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Following data acquisition, .raw files were converted to .mzXML using
MS:MS_COMMENTS                   	RawConverter. Metabolites were then annotated based on intact mass, 13C natural
MS:MS_COMMENTS                   	isotope pattern and retention times in conjunction with the KEGG database and an
MS:MS_COMMENTS                   	in-house standard library. Peaks were integrated using El-Maven (Elucidata).
MS:MS_COMMENTS                   	Quality control was assessed as using technical replicates run at the beginning,
MS:MS_COMMENTS                   	end, and middle of each sequence as previously described.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	A.U.
MS_METABOLITE_DATA_START
Samples	DS1-118-017	DS1-118-018	DS1-118-019	DS1-118-020	DS1-118-021	DS1-118-022	DS1-118-023	DS1-118-024	DS1-118-025	DS1-118-026	DS1-118-027	DS1-118-028	DS1-118-029	DS1-118-030	DS1-118-031	DS1-118-032
Factors	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:7	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:10	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:18	Treatment:Untreated | Timepoint:24h | Sample source:MDS-L Cells | Injection order:22	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:16	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:17	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:13	Treatment:1 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:3	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:32	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:31	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:6	Treatment:100 nM OT82 | Timepoint:24h | Sample source:MDS-L Cells | Injection order:21	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:19	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:4	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:24	Treatment:100 nM HHT | Timepoint:24h | Sample source:MDS-L Cells | Injection order:12
L-alanine	167610.39	168839.39	183897.67	145823.08	231025.08	172425.2	199281.88	162612.61	194019.38	231012.69	177433.83	163674.38	58817.4	91723.49	56097.68	71712.12
L-arginine	1369013.12	1266483.62	1115968.88	1057650.62	2015546.62	1956833.62	1938037	1589844.88	2053563	2022414	1611913.12	1518233.12	1222152.88	1185560.62	1030354.5	1058538
L-asparagine	57677.24	39103.27	52458.22	48083.61	88392.12	74183.6	80004.91	51067.67	90567.04	94386.31	67587.73	40979.21	44381.86	31898.88	24126.27	25303.57
L-glutamate	2569561.5	2319717.75	2206423.5	1842054.5	2424446.75	2288288.75	1960872.12	1655119.12	1914845.38	1718134.62	1712925.5	1285189.88	1329247.62	1236420.12	1076278.5	918701.5
L-glutamine	495023	615561.31	559397.25	570490.44	835727.31	683568.5	725746.81	689447.56	687127.62	769107.44	801515.69	733375.5	323819.34	428729.5	381361.5	306560.88
glycine	55328.81	82326.8	39242.13	66713.2	83320.79	84569.3	82355.41	94117.44	66519.98	74850.6	71811.53	59694.22	49803.42	64365.96	78314.81	60144.35
L-leucine/isoluecine	8275860	8655177	8811473	7522626.5	13283795	12216981	12239920	9452577	11871659	11819675	8834061	7740982.5	6003386.5	5771170	5971813.5	6165362.5
L-lysine	120848.97	122373.27	117880.4	110311.23	194975.58	170630.48	178754.86	141234.86	186126.33	194918.69	150788.81	147104.67	116440.88	108218.72	75461.18	102493.66
L-phenylalanine	1156011.38	1178110.75	1198139.88	1029895.44	1747114	1505893.62	1633217.12	1403837.88	1521839.88	1511783.38	1308254.88	1577939.12	724806.06	723591.5	951308.5	972189.69
L-proline	11490853	12029832	11207736	10532643	15482635	15485231	13791687	11462655	11008873	11482237	8477619	9361619	3283723.75	4376470	5281545.5	4615179.5
L-threonine	161403.11	155537.39	172013.08	140339.98	224121.88	182633.08	237102.67	183255.8	206825.86	168172.34	154492.61	162464.2	63009.63	84103.99	74821.91	62744.25
L-tryptophan	2753707.25	2776420	2769022.75	2816750.75	3552642.75	3734698.75	3915768.25	3302910.75	3608809	3713256	3382573.25	3827628	1993559.12	1892296.5	2154675.25	2440410.75
L-tyrosine	1120692.62	1141410.88	954821	862997.31	1366768.62	1422794.12	1235633.38	1003060.19	1464301.12	1231301.88	1183418.88	1013483.31	623752.19	716234.56	757992.31	633607.19
L-valine	2209580.75	2265822.5	2269038.75	1939539.38	3628261.75	3541944	3482600	2519802	2984330.75	2840506	2308259.25	2187702.75	1246567.5	1505382.12	1521255	1579887.38
dAMP	159237	190124.45	103256.5	111633.43	192005.56	83498.4	187263.08	134111.45	166334.02	152597.7	112798.16	97963.37	126199.88	151351.94	117389.5	88632.03
Guanine	28391.61	23868.42	38759.11	7713.01	36296.29	29586.14	15074.87	30787.2	46272.27	27607.19	26343.15	20628.75	50	13302.5	50	19609.68
Xanthine	9973.08	4864.52	19765.91	10990.2	15894.06	16658.44	13916.65	7756.01	7640.78	5826.86	5679.68	3844.02	8853.39	5982.71	7399.32	9994.19
5-6-Dihydrothymine	55303.54	49228.34	48987.16	33089.13	56800.86	50022.44	39460.84	45206.25	74135.06	45692.98	62427.73	46188.12	13821.38	48007.91	34303.25	13770.29
Pyridoxal	122578.13	175156.83	185418.75	169526.16	146753.8	137443.61	131057.56	165801.58	90339.62	85182.28	114494.66	105452.71	33290.77	72926.22	88021.66	90040.95
Maltotriose	821526.56	882631.56	766887.5	727380.69	832658.31	885430.69	850498.69	648885.19	974087.5	863462.69	798531.75	743253.19	935442.19	820610.81	844394.19	841443.5
Ribose/Ribulose/Arabinose/Xylose/Xylulose	15538.59	26175.4	30076.66	15623.74	54980.82	37034.86	30817.79	34041.96	70340.27	17616.25	27691.07	19932.92	15957.92	50	13477.96	28512.04
5-Oxoproline	1221718	1205186	1367042.88	1131422.62	2010049.5	2079764	2381614.25	1599097	1306240.88	1307875.88	1053797.25	1044684.31	828460.31	822891	866767.75	1019058.56
Cys-Gly	83622.21	44343.33	56433.05	49807.52	90415.34	50099.32	60881.54	54003.92	41494.22	56482.82	52269.82	20416.28	42992.5	27556.31	47206.49	10738.42
gamma-Glutamyl-Se-methylselenocysteine	7790.84	5834.95	10832.42	10907.52	12983.87	22685.37	11836.02	8756.01	41700.84	43444.22	38589.84	7449.11	5131.13	50	2338.74	5620.73
Putrescine	133550.75	138740.59	106375.16	119588.88	101891.09	122794.71	93110.94	102523.23	97353.9	86327.02	84989.91	64528.47	15004.48	29715.61	27512.02	11025.01
Spermidine	8942204	11605625	12922933	12097573	11533476	12597739	12616977	12132496	12019421	12259629	10745738	14102011	9332854	10539346	11303325	10789607
Spermine	3625258	3952471.25	5031030	4947496.5	3711115.25	3871268.25	4714472.5	6050200	4299297.5	7168036	4987446.5	7952746.5	3730639	4555343.5	5341928.5	6856918.5
Creatine	6438654.5	6583012.5	5978216	5911530.5	7119434.5	6350244	7723576	5943568	5267393	5049614.5	4380961.5	3965705.75	670470.81	2616261	2418428.75	2536819
Creatinine	256201.88	307485.66	264181.12	245858	413149.75	440287.88	556359.5	442858.59	377376.16	300278.12	310745.41	335610.88	94461.16	201415.58	207559.45	257753.8
N-Acetyl-L-ornithine	6002.74	17295.63	11468.27	16953.19	36594.42	38024.97	56291.85	23063.74	21603.03	11579.51	17130.63	9019.68	50	9962	8427.21	50
Indole-3-acetate	1691185.5	1850708.88	2211274.75	2302989	3501177.25	3639472.75	4034116	3864688.75	2908682.75	2975921.75	2929380	3336074	2346709.25	2332200.5	2755957.25	3275923
Anthranilate	156660.09	182563.3	112831.65	131603.2	190034.08	165641.64	153461.33	182479.64	97170.78	122153.52	109861.73	151511.64	44724.33	48292.36	50175.12	47358.72
Picolinic acid	106816.53	79080.44	97516.41	91106.73	96839.75	83904.18	88161.44	109943.87	77078.25	50	112064.49	88380.73	89085.6	96129.59	74853.66	9188.96
Dopamine	182206.56	218260.38	215006.73	239886.95	136728.06	105708.03	132819	175857.44	76384.59	84109.27	97558.45	132815.17	85594.29	114462.31	109791.78	69384.96
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	139821.48	175569.12	200243.7	203691.95	312640.28	324480.66	369097	379176.53	247544.42	277430.84	269278.28	352750.91	218129.11	223821.23	265887.59	297946.91
CDP-choline	19735.65	11778	15826.09	25928.1	29867.23	20024.23	112409.12	23802.98	27373.5	12810.76	16393.89	29992.86	16972.48	16829.02	17437.79	14404.96
Choline	30354064	30727498	30234722	29930166	45556288	47234036	42268464	36684700	34329704	35679252	31220334	29355206	48875876	40255460	49499380	50704484
Acetylcholine	582392.94	521131.62	509110.34	478487.91	632191.31	663884.62	638534.94	512381.16	590737.81	587797.38	519345.75	487883.22	375302.28	337504.66	288353.5	280986.47
L-Carnitine	2569996.75	2312594.75	1909251	2107542.75	3009445.25	3166930.75	2974501.25	2427171.75	2873620	2821360.75	2620429.75	2122143	421881.78	759085.06	803330.81	808478.31
AC(2:0)	3607038.75	3461935	3154977.75	3073955.25	5685270	5713240.5	5194311.5	3759664.75	3478928.25	3927638.75	3357553.25	2756390.25	1641566	2605607.75	2403698.75	2034649.5
AC(3:0)	1404126	1351601.88	1221447.62	900898.81	1139314.62	1033363.44	969901.31	717528.81	642358.69	585262.81	561377.88	447461.5	319388.12	595999.06	507563.47	449223.66
AC(4:0)	1032126.75	970134.81	883738.81	705523.69	1076562.88	1019694	958771.25	640257.25	691913.81	738881.31	484524.28	323505.09	92892.02	152026.75	149313.86	140315.94
AC(4-OH)	92295.27	51554.11	58753.44	53826.87	132656.75	120933.16	125967.21	61940.02	110491.69	93873.24	97695.41	63567.58	50	39099.33	9364.98	20336.79
AC(5:0)	393675.84	370087.59	400903.91	368510.84	243267.81	196736.88	249051.2	169747.36	131201.23	129346.24	107236.06	111429.25	246522.17	229776.17	263980.28	244482.17
AC(8:1)	67909.54	89811.27	96924.71	105567.56	70383.59	65683.12	70729.69	55684.39	89187.41	74074.49	47536.05	109351.51	70484.02	37236.82	63597.89	64087.81
AC(12:0)	45127.93	58346.84	61647.18	50377.54	52320.09	44775.42	44369.11	44170	73284.43	55184.47	62496.54	105519.23	28512.67	46653.77	31372.13	35803.27
AC(12:1)	3342196.75	2967308.75	2680152.75	2824121.25	3419860	3122108.75	3064368.75	3269749.25	2740015.25	2850250.75	3324593.25	3369878.75	3448328	3375599	3539756.75	3411522.75
AC(14:0)	413761.09	545098.81	502339.38	386451.28	334503.09	295200.97	318929.22	238620.77	297107.06	353283.12	288346.84	467719.34	145214.67	216676.69	131886.23	151249.05
AC(14:1)	144172.98	198099.95	143548.95	118928.55	114943.5	93873.77	112091.12	116407.62	107895.65	129504.59	112198.41	186328.83	32821.07	53243.61	46441.5	44627.24
AC(16:0)	759620	892414.5	1008986.25	622942.5	438941.62	492478.16	520279.72	438094.16	458692.62	558250.69	465124.53	633881.69	325035.09	379473.34	326875	358729.41
AC(16:1)	383781.91	495412.25	497510.59	327879.88	313495.09	294054.66	339659.47	289864.66	247701.56	306303.28	233715.83	371937.22	80994.27	113662.62	96245.59	102264.32
AC(18:0)	82397.81	74191.52	70274.31	65787.23	71106.87	66309.54	71109.55	68258.65	84844.68	89277.04	73801.41	74181.82	77488.52	77843.88	84114.87	78632.15
AC(18:1)	265678.84	269158.59	301220.59	282400.47	233193.48	278711.66	191507.52	120416.53	211258.33	207201.7	181423.17	299618.97	72870.75	128939.12	95108.71	85628.52
AC(18:2)	60832.89	78346.69	72996.91	57381.56	52650	45648.43	56994.93	25834.66	37715.01	46135.84	29954.24	46508.12	3703.99	9336.62	10842.71	5957.48
Sphingosine	386972	400325.09	347294.84	352606.59	366439.59	369686.5	329204.88	281581.59	254058.45	185172.27	265487.66	213853.75	149136.05	132342.67	155127.91	153300.23
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	m/z	RT
L-alanine	C00041	90.055153	0.666
L-arginine	C00062	175.119064	0.644
L-asparagine	C00152	133.060806	0.662
L-glutamate	C00025	148.060516	0.665
L-glutamine	C00064	147.07637	0.662
glycine	C00037	76.039383	0.683
L-leucine/isoluecine	C00123	132.101883	0.727
L-lysine	C00047	147.112869	0.605
L-phenylalanine	C00079	166.086151	0.83
L-proline	C00148	116.070717	0.679
L-threonine	C00188	120.065559	0.664
L-tryptophan	C00078	205.097031	1.758
L-tyrosine	C00082	182.081085	0.686
L-valine	C00183	118.086342	0.688
dAMP	C00360	332.069611	0.688
Guanine	C00242	152.054443	0.69
Xanthine	C00385	153.039352	0.593
5-6-Dihydrothymine	C00906	129.06604	0.673
Pyridoxal	C00250	168.065338	0.693
Maltotriose	C01835	505.181519	2.17
Ribose/Ribulose/Arabinose/Xylose/Xylulose	C00121	151.061554	0.686
5-Oxoproline	C01879	130.049881	0.702
Cys-Gly	C01419	179.048416	0.687
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.030701	0.671
Putrescine	C00134	89.107452	0.629
Spermidine	C00315	146.165115	0.614
Spermine	C00750	203.222885	0.618
Creatine	C00300	132.076889	0.671
Creatinine	C00791	114.066391	0.683
N-Acetyl-L-ornithine	C00437	175.107605	0.686
Indole-3-acetate	C00954	176.07048	1.965
Anthranilate	C00108	138.05368	0.682
Picolinic acid	C10164	124.039909	0.594
Dopamine	C03758	154.086136	0.694
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	C04287	161.045837	1.972
CDP-choline	C00307	488.109802	2.558
Choline	C00114	104.107262	0.666
Acetylcholine	C01996	146.117493	0.683
L-Carnitine	C00318	162.112366	0.668
AC(2:0)	C02571	204.123047	0.694
AC(3:0)	C03017	218.138702	0.689
AC(4:0)	C02862	232.154327	0.695
AC(4-OH)	C02301	248.149292	0.687
AC(5:0)	C20826	246.169952	1.791
AC(8:1)	C02838	286.201202	2.021
AC(12:0)	C02301	344.27951	2.003
AC(12:1)	C02301	342.263733	1.842
AC(14:0)	C02301	372.310638	2.076
AC(14:1)	C02301	370.295074	2.03
AC(16:0)	C02990	400.34201	2.18
AC(16:1)	C02301	398.326752	2.094
AC(18:0)	C02301	428.373474	2.384
AC(18:1)	C02301	426.358093	2.197
AC(18:2)	C02301	424.34201	2.132
Sphingosine	C00319	300.289581	2.056
METABOLITES_END
#END