#METABOLOMICS WORKBENCH Anderson222_20251212_084400 DATATRACK_ID:6877 STUDY_ID:ST004441 ANALYSIS_ID:AN007437 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 Negative: 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 using a 5 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient in negative and positive modes (separate runs). The negative polarity
CH:CHROMATOGRAPHY_SUMMARY        	gradient utilized mobile phases: A = water, 10 mM ammonium acetate; B = 50%
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile, 50% methanol, 10 mM ammonium acetate. Solvent gradient: 0-0.5 min
CH:CHROMATOGRAPHY_SUMMARY        	0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min 100-0% B,
CH:CHROMATOGRAPHY_SUMMARY        	3-5 min hold at 0% 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; 10 mM Ammonium acetate
CH:SOLVENT_B                     	50% acetonitrile, 50% methanol, 10 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% 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                      	NEGATIVE
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-aspartate	303688.19	368202.72	310758.28	316243.38	632641.06	523885.62	625334.31	548368.88	471633.12	498921.09	588962.19	474322.16	191007.52	248817.5	160023.45	258314.2
L-methionine	199256.12	280700.84	232610.44	118315.56	327571.47	308338.59	261719.83	248156.25	275362.66	251329.8	238612.2	256025.61	100041.41	120510.19	188931.06	121794.24
ATP	2885285.25	1915246.38	1560014.88	936226.75	2374429.75	1768963.12	1542428.38	1160862.5	1404124.5	965798.31	1321662	430244.72	2307440.5	2363575	979069	822046.69
ADP	679944.94	465594.41	477810.25	370197.84	563290.06	533462.5	444309.47	344111.28	302394.12	338619.16	249575.52	206964.64	481756.59	433509.34	301260.75	241509.88
AMP	953434.31	701163.06	678179.81	418044.91	885866.75	823361.19	543600.81	612139.69	350367.5	215525.05	242441.2	250973.69	193449.88	212981.38	95788.21	113297.38
Adenine	107952.2	171072.69	153332.09	164705.62	164186.78	143523.98	141290.53	81531.13	133494.48	139994.69	158295	145944.7	166526.58	116081.98	87915.57	146624.02
GTP	925223.69	655101.5	489431.25	337218.78	673373.62	584243.44	489225.28	434532	406700.16	284797.25	392748.75	182290.86	381139.41	555496.25	324039.75	318583.62
GDP	696594.06	604857	357219.09	379003.97	568200.81	467025.91	376622.88	356667.78	339548.66	234469.2	331061.47	210051.33	234331.23	345842.66	234227.14	113870.88
CTP	507161.72	351761.72	251975.14	198608.75	331280	283175.44	252552	272439.84	252895.23	293276	258874.69	131128.2	535171.06	784103.81	517471.97	448911.91
CDP	369515.72	412188.62	322965.16	222421.39	326836.34	342628.78	282488.09	244758.86	231883	220062.92	197787.17	221890.33	353276.75	442897.5	312882.66	284579.59
UTP	1648724.88	1288773.12	1268986	867376.19	1266238.12	1114758.12	932260.81	853265.94	799623	897473.31	898374.81	567849.44	1476440.38	1949974	1142879.5	957876.69
UDP	1793121.62	1458158.38	1167222.12	1075642.38	1455586	1194720.62	937304.06	901732.06	671542.94	785383.06	725392.75	539954.81	1188748.5	1340917	854448.19	774583.19
Inosine	22881.66	19974.17	30261.37	36006.59	22426.49	25501.41	50	50	26590.42	50	26670.7	50	1876.86	1551.07	1485.68	50
Hypoxanthine	502942.34	392187.03	246893.05	171291.23	491067.47	400095.66	303019.59	249882.64	218304.42	257856.11	278612.47	133344.64	159380.58	161778.81	97714.1	164931.8
Allantoate	834601.69	869459.44	789218.44	808081.44	1430061.88	886370.44	1170266.5	925995.5	1189694	1122995.75	1152722.38	762758.44	409007.09	366871.34	348919.47	235660.2
5'-Phosphoribosyl-N-formylglycinamide	140934.38	167488.19	49199.14	130196.46	225512.55	248313.58	155966.72	97147.19	85392.38	72163.2	92607.46	33213.47	31726.12	50	50	50
NADP+	34161.64	16443.9	11621.52	10852.21	7900.3	5302.73	7179.76	4446.02	50	6010.82	1382.84	1939.42	12604.59	14942.79	11682.46	17044.55
Phosphate	220527104	223058960	238803280	221332176	224543888	212461952	224020848	211249648	212993904	235295168	224216560	216206464	248760720	240028624	257074960	266297328
Diphosphate	72786560	72428136	66201292	86225000	74283160	73992584	81613832	93406304	74993256	91276776	89459760	97341800	94088184	112892712	122231416	135186528
D-Glucose	1690570.12	1710134.88	1633171.88	1491552.12	2934809.75	2101312.25	2398667	1957697.38	2303023.25	2249634.25	2171831.75	2587017.75	1595478.88	1631678.62	1836153.38	1597174.62
D-Hexose-phosphate	533213.94	406531.75	360856.16	390012.09	1366213.38	1344528.25	1206038.88	1180449.38	4508995.5	3931118	4643993.5	3625403.25	244386.31	208084.8	129882.69	116401.6
D-Fructose 1-6-bisphosphate	395356.12	326937.66	272292.53	241424.64	1140815.38	917568.69	739805.81	648635.38	5976492	7923425.5	4552631	3514500.75	477898.28	318802.41	147795.55	103608.59
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	1006454.5	744241.81	734511.06	758071.31	1215464.62	1000422.69	987812.5	1091531.38	1644821.88	1756764.38	2209971.25	1807354.62	218818.25	73420.43	85418.04	53911.75
2/3-Phospho-D-glycerate	863102.31	674559.44	741860.44	418497.53	720416.31	527757.56	644764	336047.53	842634.56	849085	678498.69	554414.69	358248.5	180014.52	39545.15	51694.98
Pyruvate	76000.07	93433.31	114105.38	84379.24	79031.61	156039.44	154252.44	64058.39	190012.38	169039.02	103702.34	152791.2	77671.09	66523.35	69637.21	51730.5
Lactate	2549911.25	2444841.75	2377229	2169986.25	3835542.75	4225275.5	4446606.5	4305242	3085156.25	3183434	3244478.75	2712432.75	2120623.25	2028323	1970720.88	2004663.5
Mannitol/Sorbitol/Glucitol/Iditol	329308.97	294725	323587.59	236972.83	1076177.88	885204.06	1086566.25	862158.69	3602514	3363241.25	3671778.25	3308331	441031.91	320895.09	432610.91	431891.47
D-Arabitol/Xylitol/Ribitol	212192.58	242939.75	219222.31	169077.52	311713.72	266499.59	278061.59	302195.66	510866.75	495167.75	521639.41	411841.75	35035.47	33484.11	37238.36	42013.5
2-Oxoglutarate	365238	418338.75	251113.27	238103.56	287824.38	243876.42	275079.19	204327	164560.55	140123.27	164325.25	141734.42	105430.15	113188.53	44886.58	94682.44
Succinate	556281	377486.03	548383.44	467934.91	797391.06	840914.5	882170.56	460741.38	472417.03	546741.56	568083.44	457529.38	432623.53	374765.59	438909.59	417034
Fumarate	721161.81	692832.69	607930	566292.69	1381291.38	933799.75	1109760.5	978985.75	1057718.38	1066645.12	987866.44	638930.31	176933.62	119955.51	166282.38	138913.56
Malate	9407806	10783632	8757811	7745164.5	18443000	14819040	15228081	13786400	12928489	8645189	14852229	9448394	2491976.75	1857710	1919649	1882929.38
2-Hydroxyglutarate	2120837.75	2462431.25	1863020.62	2021805	2045039.12	1541048.38	1448012.38	1382627.62	979216.25	885469.25	1025822.5	804483	711808.94	671637.5	596641.62	443850
Glutathione	931273	812371.06	621379.94	662429.56	839159.81	628058.25	647851.38	442457.41	618555.81	662771.75	690771	384677.16	607825.56	517372	425559.91	300727.47
Glutathione disulfide	1361219.38	1005448.75	983572.44	1013727.06	1299887.38	1308166.62	1169973.5	1161899.62	1112083	1013606.31	970339	1120030.62	515582.59	452913.53	364315.09	250338
Ascorbate	98181.15	155113.67	123061.65	118117.96	83187.32	85631.8	114904.68	132684.89	92849.79	27381.34	44407.93	125264.1	54481.27	54016.89	34685.2	38032.15
Dehydroascorbate	137863.56	131524.36	99392.07	94843.19	201947.36	159304.88	54840.53	134403.27	28297.03	38151.31	87925.55	52030.24	35674.33	77185.34	29470.87	40171.19
Dimethylglycine	173484.81	180167	77209.18	195336.75	229081.2	145601.02	124437.62	150694.41	109077.55	83597.63	137641.77	47881.45	60589.25	50480.34	33319.34	40975.65
UDP-N-acetyl-D-glucosamine	869079.94	723763	687669.75	516321.66	813673.25	729492	525626.81	635833.94	650032.5	510309.28	589036.38	501835.09	2101324.75	2203176	1647530.5	1380844
CMP-N-acetylneuraminate	158155.98	179190.25	165325.83	119338.45	158375.31	153524.95	145918.84	139941.08	147790.52	51048.27	110949.45	135915.75	92477.94	87717.91	58929.59	70037.01
Phosphocreatine	26627.34	22814.68	20114.5	16857.52	49583.87	17364.95	17931.32	21853.43	90225.59	120808.71	67393.7	77977.02	10815.45	10189.55	14121.26	11238.83
trans-4-Hydroxy-L-proline	273185.25	280945.72	207114.86	146425.19	411940.75	247904.55	308401.84	223179.83	286418.34	298994.78	346570.41	181070.39	82493.31	47893.92	52097.83	95305.15
Pantothenate	1553123.5	1375414.38	1292085.12	976274.94	1157883.12	1535685.38	1272553.12	938179.56	797287	1070235.62	931805.31	790727.94	976302.81	947347.69	743699.69	734982.25
Taurine	346310.59	305342.78	223890.55	91880.91	287274.66	215316.89	219461.33	204663.08	196129.3	179399.58	202427.8	64940.57	122197.95	61491.61	36939.51	36256.38
2-Aminomuconate	188066.89	96695.12	132536.36	77755.29	190095.7	187446.14	149456.22	109033.9	132947.08	102897.34	225481.75	159840.06	33704.5	41205.52	35894.41	27452.24
Glycerol 3-phosphate	16153149	15233059	12242096	13271907	16485709	12859191	12184499	11032224	6672898	5525664	6786556.5	4871173.5	6689608	5223914.5	4788738	3517909.25
Phosphoethanolamine	788569	826077.5	612862.19	696290.44	916735.19	695972.94	630764.56	643493.19	738296	548288.12	558030.25	629197.94	560126.56	607413.56	403292.72	470684.12
FA(5:0)	28141	44939.02	33929.96	73228.91	67497.18	56285.38	63508.74	40689.46	62352.98	74374.27	49006.89	35440.16	54674	68502.44	48332.47	64357.39
FA(6:0)	273341.75	269146.72	300168.56	282745.16	268928.44	276084.16	320768.38	260569.38	318703.59	306614.88	255556.05	315832.59	339998.84	297042.81	310936.09	281782.78
FA(7:0)	537336.31	588098.5	644863.81	653918.19	627721.69	699205.44	640391.75	433478.5	647069	814478.5	518157.34	670491.31	684197.94	492863.28	803890.5	721959.69
FA(8:0)	8990391	8389767	7617984	10322476	6296660	7026582.5	5904613.5	4937076	5212887.5	8462141	5700553.5	7158824.5	10117323	9304569	7584583.5	5668414.5
FA(9:0)	11144700	10675525	10351483	11105919	11529283	11102565	11036348	9519001	12278467	10811615	10292271	10511129	9971195	9111703	8195709.5	6911288
FA(10:0)	5073732.5	5041899.5	5581937	5417137.5	5323662.5	5300652.5	5221529.5	3413906.75	5667324	5811812.5	4008230	6146282	5623312	4453286.5	6214535.5	5655509.5
FA(12:0)	1798510.5	2392685	1826598.88	2523298.75	1768824.5	1783043.38	2584113.5	1478704.38	2698637	1727240	1560746.38	1996249.62	2697391.75	1458827.88	2019098.12	1636720.12
FA(14:0)	2889508.75	3080431	3193250.75	4191528	2739521	2905182	3547004.25	2791771.5	3158518	2748239.5	2690074.75	2879283.25	3590502	2959390	2906962.25	2920069.25
FA(16:0)	25073552	27767026	24502582	34105716	21017218	20721382	32477818	23441450	24425504	22753334	25246062	21923970	31096794	23318326	28314134	26079702
FA(18:0)	13917853	17592816	15152012	298778.44	11182603	12230379	15803280	13230988	16798374	14217317	15441836	13403180	20185342	15315040	17764442	13412728
FA(14:1)	350110.84	400840.5	387477.03	468881.22	368791	375605.62	391904.41	303752.09	357038.41	292758.66	366745.47	310597.34	262810.66	223502.81	272114.09	276496.78
FA(16:1)	1025837	1075882.12	911981	1317917.38	1090961.12	1063286	1066576.62	1037063.25	840112.5	925905.25	950047.25	1190268.88	1100838.12	804225.31	758708.94	755403.19
FA(18:1)	3814784.75	3639855.75	3233271.25	4053854	4021112.75	3690802	4254280.5	3872851.25	4394641.5	3905300	3999032.75	4017926.75	3562933.25	3201973.25	3616828	3255774
FA(18:2)	252267.06	759136.31	303606.28	312774.16	259676.55	265145.44	993860	343282.84	386748.59	210098.67	310987.78	287858.88	333417.72	199167.48	406159.66	221435.69
FA(20:4)	712919.25	588418.44	495980.88	642794.25	774805.31	750244.19	625900.56	650251.75	749877.5	582595.81	719448.5	1030284.06	523836.75	454170.28	429305.5	441539.41
FA(20:5)	112511.72	123756.79	83926.77	130783.52	177360.86	151576.7	121726.05	145566.42	177882.62	162376.44	207773.98	294750.69	118362.5	105457.69	100093.81	95560.7
FA(22:6)	631767.75	529771.94	432830.72	546830.31	608550.5	650829.38	610979.81	500774.84	644914	598736.81	658324.06	905058.31	590766.5	537600.56	443629.34	469892.59
FA(20:3)	155160.69	113386.25	97801.38	154521.69	139156.45	169499.17	135924.38	137752.02	111604.98	117110.12	149273.08	228662.83	90839.45	105053.19	58707.72	68199.15
FA(22:5)	380836.28	479057.34	329036.12	502833.34	505568.97	485939.84	341344.38	499657.72	440439.66	422752.5	550417.5	597000.06	393300.84	380228.16	268375.38	236429.8
Sphingosine 1-phosphate	36262.73	29875.93	30398.71	32449.23	31266.21	37084.27	33009.38	34831.09	22365.28	13256.14	16557.4	20399.67	13472.61	7133.15	15904.73	10829.65
Sphinganine 1-phosphate	109221.52	123180.37	102231.8	160543.47	68786.18	80196.96	149486.08	83705.14	128818.9	98005.98	111914.77	93371.66	116758.16	128733.09	88788.66	71664.66
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	m/z	RT
L-aspartate	C00049	132.030273	0.617
L-methionine	C00073	148.043869	0.685
ATP	C00002	505.988342	0.595
ADP	C00008	426.022003	0.588
AMP	C00020	346.055511	0.664
Adenine	C00147	134.047211	0.688
GTP	C00044	521.983704	0.583
GDP	C00035	442.01712	0.588
CTP	C00063	481.97702	0.57
CDP	C00112	402.010834	0.573
UTP	C00075	482.960938	0.57
UDP	C00015	402.994568	0.569
Inosine	C00294	267.072266	0.618
Hypoxanthine	C00262	135.030182	0.636
Allantoate	C00499	175.045135	0.616
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.044495	0.612
NADP+	C00006	742.068237	0.558
Phosphate	C00009	96.969688	0.624
Diphosphate	C00013	176.935776	0.619
D-Glucose	C00031	179.055923	0.66
D-Hexose-phosphate	C02965	259.02243	0.599
D-Fructose 1-6-bisphosphate	C00354	338.988434	0.562
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.990677	0.594
2/3-Phospho-D-glycerate	C00631	184.985382	0.587
Pyruvate	C00022	87.008789	0.655
Lactate	C01432	89.024422	0.655
Mannitol/Sorbitol/Glucitol/Iditol	C00392	181.071869	0.671
D-Arabitol/Xylitol/Ribitol	C01904	151.061264	0.67
2-Oxoglutarate	C00026	145.014359	0.604
Succinate	C00042	117.019447	0.615
Fumarate	C00122	115.003815	0.602
Malate	C00149	133.014328	0.605
2-Hydroxyglutarate	C02630	147.029999	0.607
Glutathione	C00051	306.076324	0.64
Glutathione disulfide	C00127	611.144653	0.59
Ascorbate	C00072	175.024673	0.577
Dehydroascorbate	C05422	173.00943	0.605
Dimethylglycine	C01026	102.056099	0.631
UDP-N-acetyl-D-glucosamine	C00043	606.074341	0.581
CMP-N-acetylneuraminate	C00128	613.139954	0.579
Phosphocreatine	C02305	210.028503	0.573
trans-4-Hydroxy-L-proline	C01157	130.050903	0.649
Pantothenate	C00864	218.10347	0.681
Taurine	C00245	124.007439	0.661
2-Aminomuconate	C02220	156.029343	0.637
Glycerol 3-phosphate	C00093	171.006546	0.617
Phosphoethanolamine	C00346	140.011734	0.633
FA(5:0)	C00803	101.060905	1.625
FA(6:0)	C01585	115.076492	1.837
FA(7:0)	C17714	129.092087	1.902
FA(8:0)	C06423	143.107697	1.969
FA(9:0)	C01601	157.123322	2.164
FA(10:0)	C01571	171.138931	2.254
FA(12:0)	C02679	199.170151	2.446
FA(14:0)	C06424	227.201645	2.702
FA(16:0)	C00249	255.232986	3.082
FA(18:0)	C01530	283.264191	3.657
FA(14:1)	C08322	225.18576	2.508
FA(16:1)	C08362	253.217285	2.746
FA(18:1)	C00712	281.248566	3.121
FA(18:2)	C01595	279.232941	2.801
FA(20:4)	C00219	303.23291	2.697
FA(20:5)	C06428	301.217224	2.538
FA(22:6)	C06429	327.232971	2.605
FA(20:3)	C03242	305.248596	2.93
FA(22:5)	C16513	329.248566	2.73
Sphingosine 1-phosphate	C06124	378.24176	3.864
Sphinganine 1-phosphate	C01120	380.255798	3.682
METABOLITES_END
#END