#METABOLOMICS WORKBENCH juliehaines_20220624_080435_mwtab.txt DATATRACK_ID:3317 STUDY_ID:ST002214 ANALYSIS_ID:AN003623 PROJECT_ID:PR001414
VERSION             	1
CREATED_ON             	July 12, 2022, 10:40 am
#PROJECT
PR:PROJECT_TITLE                 	The effects of PKM2 modulation and hypoxia on the metabolic landscape of
PR:PROJECT_TITLE                 	Alzheimer patient-derived induced neurons
PR:PROJECT_SUMMARY               	We have obtained fibroblast cultures from old adult human non-demented control
PR:PROJECT_SUMMARY               	donors and Alzheimer patients (AD). The fibroblasts were reprogrammed into
PR:PROJECT_SUMMARY               	directly induced neurons (iNs) to serve as an adult-like and age-equivalent
PR:PROJECT_SUMMARY               	model for aging and neurodegeneration. Their response to PKM2 modulation
PR:PROJECT_SUMMARY               	(shikonin 10 µM or PKM2 overexpression) and hypoxia (CoDo treatment) were
PR:PROJECT_SUMMARY               	assessed.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Jerome Mertens (Univ of
PR:LABORATORY                    	Innsbruck)
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	The effects of PKM2 modulation and hypoxia on the metabolic landscape of
ST:STUDY_TITLE                   	Alzheimer patient-derived induced neurons
ST:STUDY_SUMMARY                 	We have obtained fibroblast cultures from old adult human non-demented control
ST:STUDY_SUMMARY                 	donors and Alzheimer patients (AD). The fibroblasts were reprogrammed into
ST:STUDY_SUMMARY                 	directly induced neurons (iNs) to serve as an adult-like and age-equivalent
ST:STUDY_SUMMARY                 	model for aging and neurodegeneration. Their response to PKM2 modulation
ST:STUDY_SUMMARY                 	(shikonin 10 µM or PKM2 overexpression) and hypoxia (CoDo treatment) were
ST:STUDY_SUMMARY                 	assessed.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	50-90 yrs
#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           	-	3131-C	Condition:Alzheimer patient | Treatment:DMSO	RAW_FILE_NAME=MR36-1
SUBJECT_SAMPLE_FACTORS           	-	3131-S	Condition:Alzheimer patient | Treatment:Shikonin	RAW_FILE_NAME=MR36-3
SUBJECT_SAMPLE_FACTORS           	-	3053-C	Condition:Alzheimer patient | Treatment:DMSO	RAW_FILE_NAME=MR36-5
SUBJECT_SAMPLE_FACTORS           	-	3053-S	Condition:Alzheimer patient | Treatment:Shikonin	RAW_FILE_NAME=MR36-7
SUBJECT_SAMPLE_FACTORS           	-	8020-C	Condition:Alzheimer patient | Treatment:DMSO	RAW_FILE_NAME=MR36-9
SUBJECT_SAMPLE_FACTORS           	-	8020-S	Condition:Alzheimer patient | Treatment:Shikonin	RAW_FILE_NAME=MR36-11
SUBJECT_SAMPLE_FACTORS           	-	2800-C	Condition:Alzheimer patient | Treatment:DMSO	RAW_FILE_NAME=MR36-13
SUBJECT_SAMPLE_FACTORS           	-	2800-S	Condition:Alzheimer patient | Treatment:Shikonin	RAW_FILE_NAME=MR36-15
SUBJECT_SAMPLE_FACTORS           	-	2608-C	Condition:non-demented control | Treatment:GFP-overexpression	RAW_FILE_NAME=MR36-17
SUBJECT_SAMPLE_FACTORS           	-	2608-OE	Condition:non-demented control | Treatment:PKM2-overexpression	RAW_FILE_NAME=MR36-18
SUBJECT_SAMPLE_FACTORS           	-	8011-C	Condition:non-demented control | Treatment:GFP-overexpression	RAW_FILE_NAME=MR36-19
SUBJECT_SAMPLE_FACTORS           	-	8011-OE	Condition:non-demented control | Treatment:PKM2-overexpression	RAW_FILE_NAME=MR36-20
SUBJECT_SAMPLE_FACTORS           	-	8011-DFO	Condition:non-demented control | Treatment:CoDo Treatment	RAW_FILE_NAME=MR36-21
SUBJECT_SAMPLE_FACTORS           	-	2785-C	Condition:non-demented control | Treatment:GFP-overexpression	RAW_FILE_NAME=MR36-22
SUBJECT_SAMPLE_FACTORS           	-	2785-OE	Condition:non-demented control | Treatment:PKM2-overexpression	RAW_FILE_NAME=MR36-23
SUBJECT_SAMPLE_FACTORS           	-	2785-DFO	Condition:non-demented control | Treatment:CoDo Treatment	RAW_FILE_NAME=MR36-24
#COLLECTION
CO:COLLECTION_SUMMARY            	For Metabolome, iNs were flow cytometry-isolated 21 days of conversion. iNs were
CO:COLLECTION_SUMMARY            	sorted based on the expression of the PSA-NCAM surface markers using PSA-NCAM-PE
CO:COLLECTION_SUMMARY            	(Miltenyi) and re-plated on Geltrex-coated wells. The following day, iNs were
CO:COLLECTION_SUMMARY            	treated with 2.5 mM DGlucose-C13 for 6 hours and harvested using Tryple.
CO:COLLECTION_SUMMARY            	Supernatant and cell pellets were shock frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	Biopsy
#TREATMENT
TR:TREATMENT_SUMMARY             	After two weeks of conversion, cells were treated for 10 days with shikonin (10
TR:TREATMENT_SUMMARY             	µM, ChemCruz) before FACS sorting. Control iNs were FACS-sorted and plated on
TR:TREATMENT_SUMMARY             	Geltrex-coated wells before transduction with pLVXTP-EGFP-PKM2 or pLVXTP-EGFP.
TR:TREATMENT_SUMMARY             	Around 60 % of all neurons were successfully transduced. Five days after
TR:TREATMENT_SUMMARY             	transduction, iNs were harvested for MS-analysis. Alternatively, cells were
TR:TREATMENT_SUMMARY             	treated with CoDo for 6 hours before harvest.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from frozen cell pellets were extracted at 150,000 cells/mL in cold
SP:SAMPLEPREP_SUMMARY            	5:3:2 MeOH:acetonitrile:water. Samples were vortexed 30 min at 4 degrees C then
SP:SAMPLEPREP_SUMMARY            	supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C).
SP:SAMPLEPREP_SUMMARY            	Supernatants were split into two equal tubes and gently dried using a vacuum
SP:SAMPLEPREP_SUMMARY            	concentrator. One set of residues were resuspended in 12 uL of 0.1% formic acid
SP:SAMPLEPREP_SUMMARY            	(for positive ion mode). The other set of residues were resuspended in 12 uL of
SP:SAMPLEPREP_SUMMARY            	1 mM ammonium acetate (for negative ion mode).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Positive C18 cells
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 2.1 x 150 mm, 1.7 um
CH:SAMPLE_INJECTION              	10 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	3131-C	3053-C	8020-C	2800-C	2608-C	8011-C	2785-C	3131-S	3053-S	8020-S	2800-S	2608-OE	8011-OE	2785-OE	8011-DFO	2785-DFO
Factors	Condition:Alzheimer patient | Treatment:DMSO	Condition:Alzheimer patient | Treatment:DMSO	Condition:Alzheimer patient | Treatment:DMSO	Condition:Alzheimer patient | Treatment:DMSO	Condition:non-demented control | Treatment:GFP-overexpression	Condition:non-demented control | Treatment:GFP-overexpression	Condition:non-demented control | Treatment:GFP-overexpression	Condition:Alzheimer patient | Treatment:Shikonin	Condition:Alzheimer patient | Treatment:Shikonin	Condition:Alzheimer patient | Treatment:Shikonin	Condition:Alzheimer patient | Treatment:Shikonin	Condition:non-demented control | Treatment:PKM2-overexpression	Condition:non-demented control | Treatment:PKM2-overexpression	Condition:non-demented control | Treatment:PKM2-overexpression	Condition:non-demented control | Treatment:CoDo Treatment	Condition:non-demented control | Treatment:CoDo Treatment
L-alanine	1394870	642160.8	662706.9	353997.2	589131.1	1289504	825037.6	1639252	1168910	474640.5	762908.2	575526.2	1662748	795070.6	367612.7	236907.7
L-arginine	8247938	5108756	5985794	4706152	6037014	7437088	5280231	9421848	7288662	4065284	4788732	10315970	5636518	5753910	4794000	1247301
L-aspartate	199784.6	162312.7	135187.1	46450.75	175228.6	182523.6	143419.6	236385.6	176740.3	118676	130745	160260.1	252496.4	176298.8	19177.29	10554.15
L-cysteine	12543.6	5942.703	15589.54	2348.016	4748.033	11417.46	12418.96	19587.85	3010.508	3090.627	7686.516	6175.639	21165.84	29906.22	0	1971.223
L-glutamate	708781.8	733270.2	560344.2	285781.5	700597.4	1104925	541641.6	702817.9	826049.2	545468.8	417980.7	630849.6	2075896	872355	90320.96	23054.01
L-glutamine	329484.8	202852.9	164854.5	63188.84	110184.9	325458.8	153477.6	366816.1	258925.8	108348.5	214680.5	148603.4	588892.2	205289.3	30605.46	25503.4
L-histidine	595045.8	215846.9	266861.5	122724.5	236974.3	484027.6	312819.9	685539.5	289588.2	207047.5	344317.9	190096.8	741850.3	396407.7	89997.52	41373.36
L-leucine	22351110	13771450	23107780	12518440	22658070	24492090	16746000	41761500	20418500	22749880	14190680	36035090	60489810	57473480	24407830	15934520
L-lysine	3023585	1167348	1661334	1107080	1438898	2260802	1847842	3033754	2431644	952384	1230207	1603175	4148999	1707987	598074.3	252483.2
L-methionine	7627614	4030720	6883802	2838006	5509904	4805764	5102346	10895320	6345024	5159382	3191818	9764575	17909760	11232810	2817628	2195209
L-phenylalanine	11867340	7083766	13279190	6410746	10994660	10846680	9830893	19569870	10134230	11952720	7746730	17320020	34635640	24264960	11156880	7399784
L-proline	4681374	1849010	3541365	2403705	4128764	5039422	3085484	5673266	3804539	3112182	2204146	5104068	8670598	4428802	1431653	458212.2
L-serine	534987.7	178115.2	185656.8	98310.73	198243.1	380796.2	204870.8	706548.3	309839.6	139781	336755.4	78465.09	370305.2	206716.5	21674.05	21933.94
L-threonine	604628.6	320930.8	331028.7	145964.5	297857	651163.7	367131.2	714725.9	523785.8	308851.1	338351.7	454231.6	1025876	531475.6	59981.06	51714.04
L-tryptophan	1734318	1528852	2994711	1227732	1977812	2373319	1677543	3013594	1660680	2798087	1939127	3625470	6952002	3884039	3463005	2036197
L-tyrosine	8350740	5476158	7717862	4539870	6140468	6878376	6189464	14178030	7140756	8370718	4689593	10001710	19776550	12123900	5638474	3627009
L-valine	5617718	2726461	5114074	3132586	5038132	4141889	4394392	8360836	4208964	4463838	2722321	9381483	12520660	6279306	7505288	5169198
AMP	786043.8	355983.4	743383.9	1168331	1499917	405260.1	259537.8	501885.5	1280845	453626	181524.3	2562749	778820.4	39758.43	146780.5	26507.74
Adenosine	99891	75418.97	100046	85947.11	258222.9	103329.8	79087.68	127625.3	80708.41	75470.96	39378.36	397891.8	245508.9	61589.99	113528.5	80267.3
Adenine	242639.9	111114.2	156816.2	168486.7	233050.3	198168.5	164525.1	143390.7	99985.45	951040	101753.7	264080.1	654612.8	329770.8	149775.6	96067.73
GMP	810306.3	647078.8	1049063	361338.7	803912.8	402963.6	605511.2	678040.8	444570.2	665138.9	469139.3	1304861	1458505	160413.5	43090.61	15691.17
Guanosine	526852	527860.5	675011	437687.4	279383.5	750458.3	620114.1	1228379	945018.5	936101.4	436809	370229.4	1734660	1861026	140423.6	88015.9
Guanine	1085336	851531.1	1396743	1141129	1108107	1284331	1713328	1763761	880248.6	1406041	870211.2	1122202	2880758	1579548	68359.55	42479.15
CMP	20868.21	13842.97	23182.65	13144.24	23216.22	17982.11	8950.209	12574.28	9784.118	15152.23	11296.63	28060.71	30263.62	27728.69	5819.746	0
Cytidine	381454.6	66127.35	864474.6	91047.02	181756.9	508267.4	365243	773900.6	13447.22	1297472	169174.5	430142.9	1711571	772019	72973.85	21811.92
Cytosine	149325.5	30709.59	341513.5	40442.03	91337.91	198162.4	135669.7	304735.5	12487.8	504071.9	59729.56	183966.7	786380.1	275057.8	31770.18	16071.67
Thymidine	40031.23	56853.39	117967.1	99407.82	64016.9	73324.16	53010.89	94572.35	74387.38	95556.44	85162.84	0	106085.2	43713.2	68076.74	90504.09
UMP	320899.2	385451.7	542248.1	118334.5	295279	256703	194690.2	257150.5	296142.9	376136.5	228894.8	330352.8	587016	90663.62	11742.59	0
Uracil	950460	394787.4	380899	189212.4	1293481	216569	547111.7	469859.8	529492.7	391708.3	500794.8	261287.9	1116487	462709	430315.5	585025.6
IMP	16899.34	16183.25	29388.28	21585.17	37170.39	12033.92	65350.66	14198.77	35068.71	23700.36	10573.08	44980.97	53363.43	1303.946	2965.612	15307.06
Inosine	1812214	4032704	3573686	1587827	3425366	3311311	2270113	3743154	3057322	4237471	2088224	4471642	7547638	6667248	403001.2	266718.2
Hypoxanthine	21821320	11448840	22205290	14349060	20833070	11073000	23015750	19122600	15408660	13543250	10004030	35777900	35117380	18461590	1241120	1146184
Xanthine	291307.8	156307.7	293687.5	123731.3	227317	104710.2	297860.6	317152.6	210802.7	147530.5	200207.2	154770.7	670538.5	122858.1	83980.04	28730.89
Allantoate	93147.34	60510.89	50012.11	50104.83	87492.55	72579.7	89752.84	189084.5	63896.93	71482.52	105268.8	55992	113170.6	145771.3	33946.94	9350.521
Pyridoxal	236670.7	180122.8	254176.5	180152.4	422726.2	85160.16	177537.7	226196.1	297384.8	310121.1	166313.7	655058.1	195758.7	214035.7	79772.13	6438.059
Nicotinamide	3172203	4674658	2173945	2876069	2611014	1968554	2838211	1897534	8838813	1821173	2420135	4201154	5512142	3131609	1555360	1505975
NAD+	175558.2	194380	288239.4	121549.3	336577.5	248258.9	205675.1	226660.1	82731.18	240048	148946.2	482972.5	591422.4	321035.8	5280.637	10228.52
NADH	69720.66	20825.53	81565.52	35498.69	81006.32	53943.92	56234.75	76474.91	12788	86993.99	44478.35	91655.19	109843.9	88112.87	0	1775.906
D-Ribose	361684.8	190306.5	361259.8	162156.2	274181.7	232010.5	258267.4	501890.3	286393.5	240895.9	157275.6	394881.8	882546.1	567749.5	142448.2	103411.5
D-Rhamnose	2597052	2323365	1436546	3222123	2279094	1784322	3684868	2482064	2464370	1576622	3211570	2926538	3855858	2747291	1930727	3051595
2-Hydroxyglutarate/Citramalate	184099.4	130604.6	129299.1	117616	101568.5	92551.25	141540.7	147698.7	132713.6	126714.8	113680.9	101175.3	100521.2	112834.9	116195.9	112944.1
D-Erythrose 4-phosphate	268685.3	184982.1	136960.9	128368.2	308343.3	177127.2	183701.7	196325.2	194869	182353.4	214588.1	110763.6	207463.5	182820	110429.9	115427.2
Glutathione	239974.4	431834.5	618113.6	139088.7	470308.6	160602.7	441001.8	387305.2	217187.2	444895.5	242082.2	968585.3	878422.3	852956	38792.17	22719.55
5-Oxoproline	7120034	2501184	3256012	4671483	5950620	3741755	5893068	9499845	3650006	3844694	4104653	3853086	6342326	4379630	4179596	2912056
gamma-Glutamyl-Se-methylselenocysteine	33893.44	18238.8	23739.77	16993.27	15804.55	35031.3	23474.77	83620.76	32232.49	15246.24	31552.93	7694.542	24981.81	75270.31	6315.346	0
gamma-Glutamyl-gamma-aminobutyrate	149862.2	150861.3	205978.2	167759.6	206355.4	195820.9	188971.4	210506.9	101365	198248.6	165981.7	496374.1	451461.9	807425	45168.23	41740.02
gamma-L-Glutamylputrescine	441246.4	184522.5	253989.7	261584.1	214602.8	426940.2	337674.2	422105.8	419228.7	128905	310505	290537.1	415644.3	277836.9	306202.2	86933.87
Phosphoserine	853451.2	470397.9	412509.7	381450.9	834087.8	427473.8	677058.9	525681.5	440282.8	385750.8	626751.1	255162.6	731117.7	426641.3	274259.3	489383.5
S-Adenosyl-L-homocysteine	2293523	1718513	5584282	1775775	4734918	1478996	1810383	2901183	3933648	5045360	2383497	5380134	3221374	3043531	15472560	11436480
Ornithine	327036.4	154884.5	141848.4	129540.8	279727	243505.8	362188.7	453523.3	196719.2	198174.7	296200.5	169721	406343.6	474537.7	107404.2	60609.99
Cadaverine	59512.21	23458.1	24528.06	74841.68	64906.53	46413.8	42087.61	43399.56	20060.74	42773.28	144701.9	12905.16	46833.98	20870.58	8322.537	0
Putrescine	667194.2	790606.3	1114921	564017.4	537769.2	546459.2	425402.5	712869.4	752584.7	1485194	627524.4	1143574	1968926	770436	486826.8	302293.8
Spermidine	878023.2	1408578	1099515	825792.6	2107876	1230864	673760.9	762734.4	934261.8	1397000	1340969	3103693	3663113	1911149	1513475	474850.6
Spermine	188896.9	250134.8	86318.01	113757.9	450946.7	162099.6	161844	96791.29	114732.6	101956.6	129812.2	207031.9	378291.8	224793.8	437110.3	283501.1
N-Glycoloyl-neuraminate	29768.22	22430.12	10522.5	62798.39	31380.25	17091.05	70720.31	44264.02	51003.48	13627.84	51767.25	54664.2	65083.72	80964.3	18024	58709.83
Phosphocreatine	72138.76	69160.13	68562.72	34044.73	253398.6	346616.5	158962	70047.6	62722.19	51233.32	83852.74	183968.3	177411.9	188474.8	0	1673.89
Creatine	1969203	1890443	1338884	671396.6	6369002	6658642	2476293	2666842	1596409	1998806	672537.8	9151807	13079820	3979790	674627.2	308225.9
Pantothenol	1152383	1437647	1967930	1082514	2196990	1722120	1691856	1220086	1552096	1868687	1012058	2786493	4671024	1816706	202964.8	172232.7
L-Cysteate	349168.3	77938.91	100442.3	62798.8	259904.2	92789.12	221040.8	105003.5	121120.7	103741.7	132310.3	51368.79	264803.1	114723	59041.17	108450.4
Indole-3-acetaldehyde	76226.31	40196.24	51354.8	53576.11	55940.62	71570.41	72514.65	120974.9	35038.69	27104.77	44987.29	64149.64	139859.7	82857.12	4589.074	2035.615
Indolepyruvate	77440.82	52057.09	91783.87	46137.36	79036.47	84108.23	58588.67	137386.4	59254.75	109517.4	50353.22	204903.5	199909.2	162263.5	197083.5	127548.8
6-Hydroxykynurenic acid	108202.6	28085.67	70970.87	26760.82	48475.11	46688.89	46382.83	201309.5	81203.29	45613.24	27138.16	118127.9	243464.9	44453.18	0	3258.791
L-Tryptophanamide	9614.504	17011.92	13043.06	13649.12	11662.38	7948.461	19006.9	15944.93	9581.708	16272.32	18116.06	10655.37	7169.012	11814.73	58787.98	11700.38
kynurenine	401902.5	19172.33	26651.16	25123.55	79001.17	27695.92	18121.14	52504.01	33849.85	18481.56	22346.01	173560.2	154755.2	29425.83	11019.02	14455.9
N-formyl kynurenine	290241.9	205755.6	285133.3	175318.6	241555.5	313482.2	288666.3	408725.5	149775.5	198087.8	201896.4	420336.7	540833.8	580900.6	93233.27	18752.2
Picolinic acid	1973864	1169247	2228961	1297834	1112879	1631463	2579189	2560055	1424125	1177274	1400615	1544939	4190363	1147474	495768.5	546027.2
g-Oxalo-crotonate	905131.5	546228.2	1100547	623927.5	1037281	585435.3	902790.4	741151.1	806866.2	729924.9	488086.3	1923924	1187336	388741	73811.13	125988.7
2-Aminomuconate	23148.5	37217.18	43433.77	26135.29	95550.54	29021.28	26257.53	35322.04	32699.05	31808.63	21694.26	139580.4	58840.73	15699.81	6139.886	1532.672
8-Methoxykynurenate	147672.3	136747.6	108974	184487.8	138790.7	108318.9	194069.2	188799.1	164064.2	131760.5	191738.7	209818.7	223437.6	180089.6	101196.7	159709.8
Glycerol 3-phosphate	131132.5	72244.07	93734.32	30529.59	59369.68	105833.6	109198.3	55674.23	106566.5	106383.1	109645.5	57557.33	102906.5	117154.4	53741.91	93257.9
Ethanolamine phosphate	79991.78	97547.76	46379	26781.53	113098.2	147147.8	109404.6	98455.01	83789.21	43478.25	55865.59	90095.23	252243.9	110230.1	0	0
Acetylcholine	2572460	2134411	2395445	2725674	2380433	2278990	2732356	2722663	2324477	2437123	2152514	2675989	2493251	2091784	2438938	2441145
Choline	6907438	3640379	4489882	2782167	10478250	6021286	5137419	7238834	3621472	4650400	2887835	8193850	10190700	6171624	3494800	2140155
L-Carnitine	2201662	4351661	1995679	1262571	5737494	6382450	3852217	3735686	3399124	2513294	712568.6	9818425	14097950	6364956	1331021	691760.7
acyl-C2 (acetyl-carnitine)	1557124	1507948	1405647	889855.8	6332562	3429331	4722648	3277366	1755900	2144704	1002549	7717134	6468996	5536604	380763.2	470253.2
acyl-C3 (propionyl-carnitine)	109795.1	129266.9	155105	224607.7	299744.3	72229.91	152743.8	124632.1	134403.1	181352.8	91445.41	470263.9	98416.48	129186.7	1190351	383345.9
acyl-C5 (isovalerylcarnitine)	325608.9	194959.2	321962.7	225572.8	804271.4	665647.2	256748.1	426138.7	242625.3	170081.9	223351.2	925889	1625648	370832.3	78003.53	126242.1
acyl-C5-OH	113649.1	109509.4	124805.4	45065.64	179863.3	148178.3	129065.6	104868.6	64985.28	71288.48	28562.41	260288.7	461519.5	183942.1	32792.95	13894.85
acyl-C8 (L-octanoylcarnitine	46643.54	31976.71	35088.6	40925.22	46985.72	143175.5	50993.5	44272.29	38847.38	41207.43	41381.93	60929.94	160299.9	42029.97	40959.84	54429.7
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG or HMDB ID	mz	r.t.
L-alanine	C00041	90.05491	0.6779245
L-arginine	C00062	175.1188	0.7161627
L-aspartate	C00049	134.0447	0.6797156
L-cysteine	C00097	122.0268	0.6872774
L-glutamate	C00025	148.0604	0.6628442
L-glutamine	C00064	147.0764	0.6685758
L-histidine	C00135	156.0767	0.6225535
L-leucine	C00123	132.1018	0.9017441
L-lysine	C00047	147.1128	0.6172649
L-methionine	C00073	150.0579	0.8389741
L-phenylalanine	C00079	166.0861	1.204276
L-proline	C00148	116.0705	0.698332
L-serine	C00065	106.0498	0.6535617
L-threonine	C00188	120.0654	0.675713
L-tryptophan	C00078	205.0972	1.722354
L-tyrosine	C00082	182.081	0.835659
L-valine	C00183	118.0861	0.7837732
AMP	C00020	322.287	0.8388605
Adenosine	C00212	268.1034	0.9370806
Adenine	C00147	136.0618	0.7741771
GMP	C00144	364.0646	0.820283
Guanosine	C00387	284.0984	0.8816555
Guanine	C00242	147.5839	0.8134825
CMP	C00055	324.0585	0.7118307
Cytidine	C00475	244.0924	0.784355
Cytosine	C00380	112.0504	0.8180215
Thymidine	C00214	243.0988	1.740848
UMP	C00105	325.0425	0.7596968
Uracil	C00106	113.0353	0.6169513
IMP	C00130	349.054	0.8543137
Inosine	C00294	269.0874	0.8995009
Hypoxanthine	C00262	137.0458	0.8259821
Xanthine	C00385	153.0395	0.5960988
Allantoate	C00499	177.061	0.6259226
Pyridoxal	C00250	168.0662	1.738231
Nicotinamide	C00153	123.0552	0.8508586
NAD+	C00003	664.1157	0.8542411
NADH	C00004	666.122	0.825957
D-Ribose	C00121	151.0614	0.866311
D-Rhamnose	C01684	159.5732	1.816772
2-Hydroxyglutarate/Citramalate	C02630	149.0448	1.866428
D-Erythrose 4-phosphate	C00279	201.018	0.5776121
Glutathione	C00051	308.0905	0.8779032
5-Oxoproline	C01879	130.0499	0.8964073
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0332	0.6346785
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1131	0.8559681
gamma-L-Glutamylputrescine	C15699	218.1497	0.638459
Phosphoserine	C02532	186.0184	0.5612686
S-Adenosyl-L-homocysteine	C00021	385.1287	1.787342
Ornithine	C01602	133.0971	0.6095124
Cadaverine	C01672	99.43992	0.6189545
Putrescine	C00134	89.10722	0.613614
Spermidine	C00315	146.1651	0.5889667
Spermine	C00750	203.2228	0.5777056
N-Glycoloyl-neuraminate	C03410	326.1081	1.810858
Phosphocreatine	C02305	212.0427	0.7002031
Creatine	C00300	132.0767	0.6880046
Pantothenol	C00864	220.1177	1.648151
L-Cysteate	C00506	170.0109	0.5533939
Indole-3-acetaldehyde	C00637	160.0742	0.7934725
Indolepyruvate	C00331	196.7753	0.9114118
6-Hydroxykynurenic acid	C08480	206.0479	0.8434244
L-Tryptophanamide	C00977	204.1114	0.8113457
kynurenine	C00328	209.0916	1.422276
N-formyl kynurenine	C02700	237.09	0.9814146
Picolinic acid	C10164	124.0402	0.6170921
g-Oxalo-crotonate	C03453	159.0277	0.8818282
2-Aminomuconate	C02220	158.0451	0.8794715
8-Methoxykynurenate	C05830	220.0618	1.814938
Glycerol 3-phosphate	C00093	173.0234	0.5519699
Ethanolamine phosphate	C00346	142.0264	0.6657241
Acetylcholine	C01996	146.1176	0.9223847
Choline	C00114	104.1069	0.6669661
L-Carnitine	C00318	162.1123	0.6691261
acyl-C2 (acetyl-carnitine)	C02571	204.1229	0.925474
acyl-C3 (propionyl-carnitine)	C03017	218.139	1.718795
acyl-C5 (isovalerylcarnitine)	C20826	246.1695	1.763849
acyl-C5-OH	ac107	262.1643	1.09854
acyl-C8 (L-octanoylcarnitine	HMDB00791	288.2162	1.843874
METABOLITES_END
#END