#METABOLOMICS WORKBENCH juliehaines_20220622_115233 DATATRACK_ID:3314 STUDY_ID:ST002213 ANALYSIS_ID:AN003619 PROJECT_ID:PR001414
VERSION             	1
CREATED_ON             	July 8, 2022, 5:01 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic changes in Alzheimer patient-derived induced neurons and the effects
PR:PROJECT_TITLE                 	of PKM2 modulation and hypoxia on their metabolic landscape
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. Metabolomic landscape and glucose flux in
PR:PROJECT_SUMMARY               	control versus AD were assessed. Additionally, 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                   	Metabolic changes in Alzheimer patient-derived induced neurons and the effects
ST:STUDY_TITLE                   	of PKM2 modulation and hypoxia on their metabolic landscape
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. Metabolomic landscape and glucose flux in
ST:STUDY_SUMMARY                 	control versus AD were assessed. Additionally, 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           	-	Control3	Condition:Non-demented control	RAW_FILE_NAME=3
SUBJECT_SAMPLE_FACTORS           	-	AD6	Condition:Alzheimer patient	RAW_FILE_NAME=6
SUBJECT_SAMPLE_FACTORS           	-	AD7	Condition:Alzheimer patient	RAW_FILE_NAME=7
SUBJECT_SAMPLE_FACTORS           	-	Control9	Condition:Non-demented control	RAW_FILE_NAME=9
SUBJECT_SAMPLE_FACTORS           	-	AD2	Condition:Alzheimer patient	RAW_FILE_NAME=10
SUBJECT_SAMPLE_FACTORS           	-	Control2	Condition:Non-demented control	RAW_FILE_NAME=11
SUBJECT_SAMPLE_FACTORS           	-	AD8	Condition:Alzheimer patient	RAW_FILE_NAME=14
SUBJECT_SAMPLE_FACTORS           	-	Control10	Condition:Non-demented control	RAW_FILE_NAME=15
SUBJECT_SAMPLE_FACTORS           	-	AD11	Condition:Alzheimer patient	RAW_FILE_NAME=17
SUBJECT_SAMPLE_FACTORS           	-	Control11	Condition:Non-demented control	RAW_FILE_NAME=18
SUBJECT_SAMPLE_FACTORS           	-	AD10	Condition:Alzheimer patient	RAW_FILE_NAME=19
SUBJECT_SAMPLE_FACTORS           	-	AD1	Condition:Alzheimer patient	RAW_FILE_NAME=20
SUBJECT_SAMPLE_FACTORS           	-	Control7	Condition:Non-demented control	RAW_FILE_NAME=22
SUBJECT_SAMPLE_FACTORS           	-	AD3	Condition:Alzheimer patient	RAW_FILE_NAME=23
SUBJECT_SAMPLE_FACTORS           	-	Control8	Condition:Non-demented control	RAW_FILE_NAME=24
SUBJECT_SAMPLE_FACTORS           	-	AD5	Condition:Alzheimer patient	RAW_FILE_NAME=25
SUBJECT_SAMPLE_FACTORS           	-	Control6	Condition:Non-demented control	RAW_FILE_NAME=27
SUBJECT_SAMPLE_FACTORS           	-	Control4	Condition:Non-demented control	RAW_FILE_NAME=29
SUBJECT_SAMPLE_FACTORS           	-	Control8 media	Condition:non-demented control	RAW_FILE_NAME=31
SUBJECT_SAMPLE_FACTORS           	-	Control6 media	Condition:non-demented control	RAW_FILE_NAME=32
SUBJECT_SAMPLE_FACTORS           	-	AD6 media	Condition:Alzheimer patient	RAW_FILE_NAME=33
SUBJECT_SAMPLE_FACTORS           	-	AD3 media	Condition:Alzheimer patient	RAW_FILE_NAME=35
SUBJECT_SAMPLE_FACTORS           	-	AD7 media	Condition:Alzheimer patient	RAW_FILE_NAME=36
SUBJECT_SAMPLE_FACTORS           	-	Control9 media	Condition:non-demented control	RAW_FILE_NAME=38
SUBJECT_SAMPLE_FACTORS           	-	AD2 media	Condition:Alzheimer patient	RAW_FILE_NAME=39
SUBJECT_SAMPLE_FACTORS           	-	Control2 media	Condition:non-demented control	RAW_FILE_NAME=40
SUBJECT_SAMPLE_FACTORS           	-	Control10 media	Condition:non-demented control	RAW_FILE_NAME=44
SUBJECT_SAMPLE_FACTORS           	-	AD11 media	Condition:Alzheimer patient	RAW_FILE_NAME=46
SUBJECT_SAMPLE_FACTORS           	-	Control11 media	Condition:non-demented control	RAW_FILE_NAME=47
SUBJECT_SAMPLE_FACTORS           	-	AD10 media	Condition:Alzheimer patient	RAW_FILE_NAME=48
SUBJECT_SAMPLE_FACTORS           	-	AD1 media	Condition:Alzheimer patient	RAW_FILE_NAME=49
SUBJECT_SAMPLE_FACTORS           	-	Control7 media	Condition:non-demented control	RAW_FILE_NAME=51
SUBJECT_SAMPLE_FACTORS           	-	AD5 media	Condition:Alzheimer patient	RAW_FILE_NAME=52
SUBJECT_SAMPLE_FACTORS           	-	AD8 media	Condition:Alzheimer patient	RAW_FILE_NAME=53
SUBJECT_SAMPLE_FACTORS           	-	Control4 media	Condition:non-demented control	RAW_FILE_NAME=55
SUBJECT_SAMPLE_FACTORS           	-	Control3 media	Condition:non-demented control	RAW_FILE_NAME=56
#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 1e6 cells/mL in cold
SP:SAMPLEPREP_SUMMARY            	5:3:2 MeOH:acetonitrile:water. Metabolites from supernatant samples (10 uL) were
SP:SAMPLEPREP_SUMMARY            	extracted with 240 uL of the above extraction solution. Samples were vortexed 30
SP:SAMPLEPREP_SUMMARY            	min at 4 degrees C then supernatants clarified by centrifugation (10 min, 10,000
SP:SAMPLEPREP_SUMMARY            	g, 4 degrees C).
#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
#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	Control3	AD6	AD7	Control9	AD2	Control2	AD8	Control10	AD11	Control11	AD10	AD1	Control7	AD3	Control8	AD5	Control6	Control4
Factors	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Alzheimer patient	Condition:Non-demented control	Condition:Non-demented control
L-alanine	6202574.00	1902393.00	8577913.00	2129603.00	10405590.00	3905123.00	20968570.00	9873298.00	12516870.00	10115480.00	3837848.00	2795661.00	5402110.00	14392490.00	7749680.00	13884080.00	12323440.00	1587548.00
L-arginine	24441920.00	27497890.00	35329850.00	14251660.00	23534840.00	34432170.00	21457150.00	30089720.00	30785200.00	44644640.00	26653330.00	17330740.00	37148480.00	29501510.00	25533240.00	36328560.00	28138740.00	10863900.00
L-asparagine	478907.80	213884.60	708720.80	257870.00	568249.00	343287.80	863229.70	960343.30	1060318.00	762080.90	248267.10	278478.00	753024.90	827603.20	582237.20	1401880.00	1021296.00	136920.30
L-aspartate	3501500.00	456322.20	4455312.00	1538486.00	5892728.00	2475965.00	8302064.00	8059516.00	9087455.00	4893336.00	2478804.00	1424104.00	2321794.00	5345705.00	4854136.00	7399056.00	7587492.00	1200833.00
L-cysteine	792575.80	236706.40	1680356.00	237977.20	1881726.00	646239.90	575347.90	2161949.00	47725.88	2135351.00	287779.00	463906.20	1212414.00	2148626.00	16613.68	1254630.00	2796062.00	126928.30
L-glutamate	10186940.00	2811123.00	14128170.00	5341354.00	10390680.00	9943527.00	11776230.00	17128890.00	19485890.00	18018710.00	4364358.00	4657792.00	11428920.00	16390130.00	14302000.00	17789850.00	19091330.00	3394462.00
L-glutamine	1546025.00	544141.40	2513362.00	1489776.00	1838266.00	1312693.00	2668629.00	3242012.00	3929903.00	2643983.00	893076.00	749758.80	2193607.00	3943669.00	2539747.00	7041622.00	4317656.00	435267.50
glycine	3977341.00	4819584.00	4767600.00	4160078.00	4259136.00	4373968.00	4651445.00	4762872.00	4605650.00	4908500.00	4459568.00	4480628.00	4006275.00	4346145.00	4514462.00	4316328.00	4157096.00	4485851.00
L-histidine	1403094.00	1125630.00	2177372.00	624290.70	1749922.00	1530852.00	6189148.00	2356498.00	2683102.00	2661706.00	1445667.00	923919.80	2440585.00	2624599.00	1831995.00	3034555.00	2366374.00	314667.70
L-leucine+isoleucine	73039530.00	63293860.00	87729600.00	30370460.00	114909800.00	68358620.00	121338500.00	134614600.00	129146500.00	107267200.00	64133240.00	40927850.00	97991640.00	122916300.00	82111320.00	92738010.00	116282300.00	18825770.00
L-lysine	7955020.00	7107602.00	13008670.00	3753871.00	13143620.00	10467620.00	15060160.00	10688530.00	16749210.00	16004180.00	8193676.00	4790974.00	11267000.00	13520230.00	9536678.00	15165410.00	13161250.00	2747106.00
L-methionine	16124360.00	9096031.00	20114590.00	4792644.00	21072490.00	12973190.00	14198080.00	27298390.00	31426290.00	27074070.00	8618110.00	8640385.00	16920950.00	28597860.00	18887070.00	18742160.00	28407150.00	3012659.00
L-phenylalanine	15525320.00	11916470.00	21524040.00	6752014.00	24992980.00	14950150.00	23260150.00	34843870.00	33550040.00	24829920.00	13344160.00	10525420.00	21722940.00	30629570.00	23098240.00	23906990.00	34072730.00	4222082.00
L-proline	79349660.00	43639540.00	94053060.00	25828430.00	76703540.00	60634720.00	129370400.00	105268500.00	129459600.00	117519100.00	50447470.00	37694380.00	78549910.00	101604100.00	75299690.00	66044030.00	99089760.00	21257030.00
L-serine	1245503.00	239533.40	2063110.00	829416.10	1891395.00	717259.20	11350180.00	2212936.00	2938540.00	1776699.00	1668170.00	603245.10	735523.30	2371859.00	1734395.00	6593198.00	3871801.00	290909.30
L-threonine	4278922.00	1431003.00	5876168.00	2059257.00	7409056.00	2631976.00	12056670.00	7582024.00	9176719.00	6560830.00	2722394.00	1967373.00	3914285.00	10224980.00	6605072.00	11295350.00	10123850.00	1104710.00
L-tryptophan	4663335.00	7258676.00	5887738.00	1111242.00	9011585.00	4348044.00	13331600.00	11343250.00	9922215.00	6976662.00	5022656.00	2547996.00	7762434.00	6924384.00	5181410.00	3947251.00	6032838.00	1305575.00
L-tyrosine	10069880.00	5620046.00	16520500.00	5380642.00	18493190.00	8810653.00	24471710.00	23527700.00	26884140.00	22103020.00	8268246.00	6965862.00	12800980.00	27369110.00	15259680.00	22188700.00	28155400.00	2352636.00
L-valine	26240680.00	20362100.00	32613360.00	11525040.00	43450380.00	21944610.00	61819440.00	42808890.00	48382170.00	45557630.00	27016370.00	13915120.00	26532140.00	42617490.00	26374830.00	34086040.00	45875540.00	8133428.00
L-cystine	33049.14	5981.01	17123.42	12682.03	185939.60	9183.88	92367.90	19495.03	369533.20	26764.59	29095.31	11784.36	10335.96	66737.26	258670.20	220447.20	37060.69	8040.25
Adenosine	195534.30	97721.18	50297.17	166987.10	150286.10	146648.10	83923.93	110527.60	63352.54	55781.86	129684.20	72259.18	196288.20	105918.30	57648.36	48395.76	39012.23	68450.22
Cytosine	1288261.00	233511.00	1242910.00	422444.80	1696300.00	586529.20	173079.40	4351376.00	514963.30	1996493.00	270506.90	636022.40	2212638.00	1723758.00	1399587.00	237538.40	1848406.00	130181.80
Thymidine	47187.80	43044.57	63588.59	39930.83	44129.07	13415.46	61621.71	170131.90	96426.51	105666.40	28330.23	17455.69	97723.91	66590.21	89309.34	86787.59	69315.44	21427.30
Xanthine	69834.58	62854.16	115593.20	27248.85	112329.40	79222.30	100660.80	116858.50	137660.20	145319.50	124790.20	39029.33	107002.60	60996.79	99923.12	37436.45	90338.49	37518.33
Allantoate	252889.20	116721.50	213317.80	99207.23	185092.40	112581.40	1695596.00	197876.70	160496.70	151799.30	574973.80	102447.80	106018.40	105317.90	200120.70	267742.50	150170.40	107453.00
5'-Phosphoribosyl-N-formylglycinamide	27174.07	29564.98	32440.60	25606.09	37514.17	32580.73	32880.00	29563.58	36111.31	37108.09	35867.47	28403.98	25362.56	28773.94	36698.36	30243.29	32700.47	30009.51
Pyridoxal	78042.72	43942.66	34926.34	49529.27	66455.66	48954.94	43911.25	140483.90	130991.40	129114.50	39188.79	33047.19	65802.91	123061.40	114067.80	103570.10	48280.91	19751.61
Nicotinamide	7020042.00	2665454.00	7013742.00	2932629.00	7524562.00	4949650.00	6475896.00	5138960.00	9916542.00	8645493.00	3185331.00	2823792.00	4086495.00	6660332.00	3409245.00	3714720.00	5347295.00	1188138.00
NADH	23147.97	100794.80	0.00	33667.38	29408.05	77595.20	41502.28	17689.93	28216.54	20338.82	59907.69	22334.53	30434.51	33161.79	16861.73	28302.97	14171.53	22807.80
gamma-L-Glutamyl-L-cysteine	6560.26	5010.20	89065.27	9050.06	12057.87	6018.58	14889.95	107753.10	33682.70	32128.91	6986.56	14418.32	134560.40	98767.25	13764.11	23111.23	68537.40	1485.88
gamma-Glutamyl-Se-methylselenocysteine	108210.40	52758.21	78042.42	48550.22	229700.80	47111.93	987880.40	59879.93	74874.16	59703.82	317942.20	48687.81	27841.73	209977.30	75651.08	259524.90	140971.60	38841.60
gamma-L-Glutamyl-D-alanine	369151.50	274098.40	699613.10	268977.20	517606.70	453756.60	579659.20	1412005.00	1110694.00	894326.60	239999.30	292978.90	1103301.00	602860.60	759002.50	1005570.00	976617.50	62502.52
gamma-Glutamyl-gamma-aminobutyrate	266149.70	254780.00	497646.30	272661.30	413656.10	342635.30	463686.90	1511592.00	757445.60	670463.40	269766.40	304060.70	971939.70	430795.50	605431.90	541680.30	712571.00	65655.48
gamma-L-Glutamylputrescine	1501040.00	1387334.00	2638407.00	719440.70	1226058.00	1744183.00	1494001.00	1570006.00	2053055.00	3293639.00	1380538.00	794007.70	2121127.00	1476167.00	1700426.00	1172016.00	1190611.00	395774.50
Dimethylglycine	409594.20	218816.60	384838.80	216970.30	558174.20	619975.10	657515.30	925539.40	513576.00	385157.50	374413.50	165723.80	288133.30	1074095.00	552338.70	517793.00	690075.40	122478.20
3-Phosphonooxypyruvate	79677060.00	60421630.00	68657220.00	78336450.00	74755290.00	71856540.00	80945160.00	73189300.00	70734640.00	69181850.00	57015990.00	82629840.00	69915550.00	75365540.00	71650470.00	78780620.00	63695790.00	69384800.00
S-Adenosyl-L-homocysteine	3232063.00	8958856.00	3737192.00	315044.80	1336549.00	5299794.00	1467083.00	1244066.00	968679.30	4974626.00	9076447.00	1965899.00	3850623.00	5770070.00	2258887.00	1602495.00	2859564.00	2083572.00
Cadaverine	216668.00	11811.22	76175.87	582337.60	96171.66	338201.90	675474.50	138311.60	1092777.00	428945.30	1310710.00	824392.40	316414.90	2425210.00	673371.40	1373352.00	358836.20	364355.60
Putrescine	864290.80	1010596.00	1079025.00	381097.00	568240.60	911799.90	749246.60	971678.50	945537.80	808562.00	597008.90	483922.00	1520587.00	1227490.00	1021106.00	818180.70	507867.30	604155.90
Spermidine	1124474.00	6409146.00	920012.80	363481.80	2730014.00	1637232.00	1289842.00	4634892.00	1099328.00	1912066.00	1200648.00	758800.80	15004380.00	1076442.00	2432705.00	923858.80	316151.40	1102790.00
Spermine	1068242.00	3018014.00	576566.60	193988.10	920782.30	1498873.00	712577.00	437695.00	428881.70	604733.90	1122962.00	915254.90	2770242.00	324680.10	411637.90	217285.60	94458.30	464315.10
Carnosine	103057.20	117557.20	170998.90	87696.71	85500.53	129101.90	146467.50	150539.40	178351.00	219030.40	112406.10	119841.70	177262.50	110790.20	121392.10	151311.20	106442.00	63684.53
Phosphocreatine	477872.60	286950.10	702274.20	119099.40	550363.20	936503.80	206611.10	628547.10	172345.10	1204880.00	696429.30	179092.50	1309104.00	128955.70	348458.60	224168.80	195170.70	225328.80
Creatine	10840770.00	6785198.00	15807980.00	2495012.00	17826590.00	7761314.00	8441235.00	17318490.00	7670296.00	23006590.00	7348482.00	3654134.00	16851620.00	23819150.00	10040830.00	15776020.00	9003889.00	1322117.00
Creatinine	216622.00	54131.02	272077.30	149070.60	244689.60	194855.40	3137195.00	236830.20	344885.10	270446.30	538452.80	106476.30	157719.10	141192.70	184482.90	263291.70	194965.90	50941.78
N-Acetyl-L-citrulline	469768.90	416592.20	853502.30	289102.90	393425.80	729979.40	506840.80	993639.20	666224.20	851020.30	554889.70	469931.80	995183.20	1027488.00	761439.30	671317.00	805541.20	308798.70
N-Acetylornithine	2070184.00	1624536.00	3074160.00	1486453.00	1863357.00	2916204.00	2899755.00	4546852.00	3828970.00	4923020.00	2163789.00	1465000.00	4643866.00	2414367.00	3379508.00	2858335.00	3274589.00	430809.80
Guanidinoacetate	194415.10	25807.46	339862.50	27068.48	72728.41	295796.10	153784.40	382795.60	91301.65	270166.90	144931.50	127846.10	496597.60	435264.80	132529.40	169739.30	154365.40	14442.20
5-Aminopentanoate	26240680.00	20362100.00	32613360.00	11525040.00	43450380.00	21944610.00	61819440.00	42808890.00	48382170.00	45557630.00	27016370.00	13915120.00	26532140.00	42617490.00	26374830.00	34086040.00	45875540.00	8133428.00
L-Cysteate	44882.46	21260.11	85203.20	84517.27	54399.78	24743.36	39778.06	86513.65	107408.30	42075.05	24480.57	50941.03	23178.31	44560.62	106560.80	154725.10	121248.70	38778.35
L-Methionine S-oxide	359026.70	706920.80	138939.90	54423.94	325769.30	300317.60	831778.30	202124.80	154658.60	195323.40	311322.50	199968.50	364146.40	152378.00	135489.60	215771.90	135813.00	173705.80
5-Hydroxyindoleacetate	307639.20	148905.70	347863.30	47968.35	297135.40	203167.60	262378.40	351797.10	423295.00	463276.80	133971.50	78084.93	215810.10	305991.80	292657.20	266721.20	266767.20	35636.53
Indole-3-acetate	30262.74	179769.00	32473.90	18167.84	218038.40	97383.76	120703.30	115924.10	118993.60	34698.42	42490.02	12592.34	39243.18	76916.65	26669.69	18304.95	70992.82	63989.78
N-formyl kynurenine	315380.20	322587.30	603139.40	251433.90	360733.90	493331.80	315229.50	1001958.00	661910.10	1063296.00	252731.40	454167.80	982008.30	330104.50	656760.20	351916.00	606815.00	52892.08
Anthranilate	697598.30	1052253.00	1284753.00	395391.60	1324906.00	1067140.00	1954225.00	2082293.00	1546203.00	2174017.00	974621.50	762268.20	707344.80	655348.10	1080863.00	525752.00	1580114.00	446916.80
g-Oxalo-crotonate	11180370.00	2103557.00	8526828.00	878332.80	13469050.00	7524168.00	7822216.00	7161396.00	8066818.00	11383650.00	6035646.00	2905319.00	6020504.00	11011150.00	7299834.00	3942273.00	5905194.00	1320164.00
2-Aminomuconate	177456.20	49216.11	125042.10	26913.89	185126.40	222736.10	141664.70	154507.50	163805.50	253248.80	108399.70	89004.27	207164.30	234111.70	69071.28	138739.20	213512.20	47013.52
L-Adrenaline	578384.80	616242.80	204583.30	197148.10	772175.60	408294.20	440040.30	368423.20	225673.80	776268.00	424262.40	240094.70	753287.60	601660.10	253226.80	563092.10	642416.70	187230.10
Ectoine	203668.40	120032.70	250808.00	180574.80	244746.30	274669.60	376096.50	277739.00	324544.30	471947.00	233443.20	204692.10	255503.20	354398.70	272194.80	325463.90	177286.90	0.00
L-Allothreonine	4278922.00	1431003.00	5876168.00	2059257.00	7409056.00	2631976.00	12056670.00	7582024.00	9176719.00	6560830.00	2722394.00	1967373.00	3914285.00	10224980.00	6605072.00	11295350.00	10123850.00	1104710.00
Sphingosine	1681997.00	1594885.00	3259985.00	2342772.00	1660613.00	2192203.00	945512.80	387630.80	1431140.00	1896405.00	1205885.00	4766630.00	530070.90	2441221.00	1437916.00	4918564.00	414507.70	2657098.00
Sphingosine 1-phosphate	133263.90	88837.91	64657.64	230137.20	89811.77	73463.68	84895.16	79780.80	61908.79	67672.21	68001.45	91028.28	96186.59	139842.10	70079.16	88304.44	47897.61	65374.12
L-Carnitine	7747028.00	3104340.00	8145242.00	2173009.00	10983250.00	4063859.00	10641740.00	4448554.00	13882510.00	12221660.00	3888927.00	2202309.00	10072640.00	13727240.00	3937531.00	12369830.00	9885119.00	1432082.00
acyl-C4-DC	65527.02	68444.63	35356.37	54055.28	12601.66	40937.19	250472.90	37086.09	43893.48	32948.07	166950.70	65972.93	75787.45	133237.80	85633.08	17362.53	91099.12	104751.30
acyl-C5:1	138405.30	220753.80	191820.10	73802.90	166809.50	220114.60	149270.80	203650.10	126707.30	302288.90	209576.40	154863.10	226458.00	61491.95	80096.60	62160.80	156371.50	139873.70
acyl-C5-OH	187263.40	66914.55	223158.10	29597.88	129905.20	110511.90	216719.80	203465.10	233987.50	364102.00	29524.41	95238.35	258786.70	469278.70	324892.50	246627.50	304961.70	52506.45
hexanoyl-L-carnitine	102901.10	72824.37	71046.88	121918.30	88545.71	78282.11	90936.41	71912.31	91783.79	74046.93	78134.43	83658.16	124379.00	91359.19	96677.98	122245.00	86529.43	74230.10
L-octanoylcarnitine	55654.98	46612.57	46141.03	68881.60	63438.66	59741.61	59265.16	60431.94	49377.47	46743.67	46311.02	76685.62	72501.81	55542.05	57112.27	63197.84	45262.88	54019.32
O-Decanoyl-L-carnitine	36256.10	29809.44	38496.97	19109.10	33942.12	45483.07	35983.66	36897.40	35363.63	30256.49	41555.64	40396.46	25965.76	29655.27	51384.75	37452.77	36298.29	45784.00
O-Decenoyl-L-carnitine	148978.90	140751.40	145374.50	159258.70	162182.20	136057.50	165154.00	148157.70	210831.20	117984.00	100994.10	130509.00	122882.70	162081.90	110813.80	160157.20	112074.00	120255.90
O-dodecanoyl-carnitine	17264.59	19086.74	18401.00	26010.52	6322.51	21934.70	12640.47	13146.49	7326.31	7870.94	15470.75	14970.27	44369.23	32195.79	13022.35	7375.30	20840.61	15360.92
O-dodecenoyl-carnitine	28267.33	65057.38	78215.32	29287.35	56682.25	67437.37	51568.36	72263.57	80957.18	64022.21	80625.48	53698.69	27641.03	57735.59	67010.79	47396.38	50171.36	73874.56
Hexadecenoyl-carnitine	4900.68	21691.59	25782.27	9134.43	14294.52	19900.49	17315.15	20778.93	19826.83	21947.69	23307.58	15239.88	13356.17	15362.96	24172.32	0.00	23964.65	17904.37
Octadecanoyl-L-carnitine	2484.38	4454.47	162938.00	30098.71	2620.83	0.00	2060.12	2884.86	4100.67	4646.59	7051.40	1957.69	10634.46	19152.02	65901.19	9840.03	2987.48	13421.22
Nicotinic acid	608165.20	1305527.00	1752503.00	244179.90	1600110.00	1392306.00	1189120.00	1653940.00	1927485.00	2077054.00	1474396.00	595389.30	1018634.00	676497.80	1314234.00	399458.00	1398768.00	713683.50
1-Hydroxy-2-aminoethylphosphonate	346512.20	122539.60	477292.00	226672.40	605824.10	282214.50	398242.70	685588.40	985474.50	628828.60	179622.30	179114.70	304055.90	834796.00	659189.30	1348659.00	798865.20	121340.50
N5-Methyl-L-glutamine	2924456.00	1552210.00	3486196.00	985535.00	1936418.00	2078183.00	2154935.00	4719088.00	3420159.00	4691404.00	1532208.00	1701321.00	4419018.00	1832944.00	2968178.00	1876674.00	2500480.00	548200.80
6-Lactoyl-5-6-7-8-tetrahydropterin	218387.80	131365.90	340941.20	69211.32	264614.70	211707.00	206387.50	293858.90	282800.80	323289.80	198169.00	118480.10	191093.10	835493.00	302014.60	554867.90	430587.60	163014.20
2-Deoxy-alpha-D-glucoside	412296.40	642741.00	858694.70	177758.10	718117.60	667647.70	663649.60	748056.30	871413.20	1015325.00	787869.80	300619.50	582938.10	421651.60	594918.50	243308.10	719572.20	313714.60
cis-p-Coumarate	2269415.00	1290976.00	2958165.00	1247817.00	4261580.00	2190570.00	6481438.00	5795950.00	6539302.00	5103229.00	1906140.00	1744114.00	2893710.00	6536382.00	3819417.00	5704504.00	7110386.00	558735.90
N-Acyl-D-mannosaminolactone	200178.40	588551.60	763534.20	194530.00	353864.70	437248.40	340857.20	441801.20	554504.10	394474.10	784107.00	352805.50	216982.50	185465.80	620665.90	264602.50	637944.60	738346.80
Pyridoxamine	990889.20	589771.80	1074819.00	256939.20	1457699.00	675310.60	1181687.00	1111549.00	1479691.00	1090963.00	714847.70	370357.10	759765.30	1875946.00	783615.30	2009247.00	1613352.00	258069.60
N-Amidino-L-aspartate	3046621.00	2456209.00	1491051.00	1036346.00	3146502.00	2579190.00	2966915.00	3028695.00	1477881.00	2115488.00	3316907.00	2040103.00	4082593.00	2135447.00	1675942.00	467516.20	1260164.00	1357483.00
L-Noradrenaline	270659.80	513633.20	160437.90	44438.26	132919.00	291308.20	97525.73	40397.46	65879.09	231894.30	276731.20	90989.38	185630.40	559071.20	181496.10	242040.90	280735.20	280130.00
N-Acyl-D-aspartate	353455.20	278070.90	115210.30	231121.80	281484.60	332845.00	5388230.00	281392.90	94312.49	131118.00	1758514.00	154115.40	122750.20	20203.78	150609.20	145958.80	175226.10	144361.20
2-Oxo-7-methylthioheptanoic acid	2104055.00	1120606.00	2290557.00	522173.20	3221162.00	1211600.00	2358610.00	1964202.00	3391722.00	2324636.00	1215521.00	882680.00	1186694.00	3540615.00	1715931.00	4322608.00	3228300.00	633782.20
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG or HMDB ID	m/z	r.t.
L-alanine	C00041	90.0554	0.65
L-arginine	C00062	175.1185	0.64
L-asparagine	C00152	133.0603	0.65
L-aspartate	C00049	134.0446	0.67
L-cysteine	C00097	122.0270	0.65
L-glutamate	C00025	148.0600	0.65
L-glutamine	C00064	147.0761	0.65
glycine	C00037	76.0399	4.07
L-histidine	C00135	156.0764	0.63
L-leucine+isoleucine	C00123	132.1017	0.67
L-lysine	C00047	147.1125	0.61
L-methionine	C00073	150.0581	0.66
L-phenylalanine	C00079	166.0856	0.67
L-proline	C00148	116.0707	0.65
L-serine	C00065	106.0501	0.65
L-threonine	C00188	120.0655	0.65
L-tryptophan	C00078	205.0966	1.71
L-tyrosine	C00082	182.0799	0.66
L-valine	C00183	118.0863	0.66
L-cystine	C00491	241.0292	0.69
Adenosine	C00212	268.1028	0.79
Cytosine	C00380	112.0506	0.67
Thymidine	C00214	243.0975	0.65
Xanthine	C00385	153.0388	0.58
Allantoate	C00499	177.0606	0.60
5'-Phosphoribosyl-N-formylglycinamide	C04376	315.0605	2.45
Pyridoxal	C00250	168.0642	0.64
Nicotinamide	C00153	123.0552	0.79
NADH	C00004	666.1274	3.28
gamma-L-Glutamyl-L-cysteine	C00669	251.0686	0.77
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0314	0.67
gamma-L-Glutamyl-D-alanine	C03738	219.0969	0.65
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1124	0.66
gamma-L-Glutamylputrescine	C15699	218.1492	0.59
Dimethylglycine	C01026	104.0708	0.69
3-Phosphonooxypyruvate	C03232	184.9849	3.79
S-Adenosyl-L-homocysteine	C00021	385.1277	1.77
Cadaverine	C01672	103.1232	0.65
Putrescine	C00134	89.1078	0.61
Spermidine	C00315	146.1648	0.59
Spermine	C00750	203.2224	0.59
Carnosine	C00386	227.1130	0.62
Phosphocreatine	C02305	212.0419	0.81
Creatine	C00300	132.0766	0.65
Creatinine	C00791	114.0663	0.67
N-Acetyl-L-citrulline	C15532	218.1129	0.65
N-Acetylornithine	C00437	175.1077	0.67
Guanidinoacetate	C00581	118.0612	0.66
5-Aminopentanoate	C00431	118.0863	0.66
L-Cysteate	C00506	170.0090	0.76
L-Methionine S-oxide	C02989	166.0528	0.79
5-Hydroxyindoleacetate	C05635	192.0681	1.74
Indole-3-acetate	C00954	176.0703	1.89
N-formyl kynurenine	C02700	237.0895	0.66
Anthranilate	C00108	138.0533	0.65
g-Oxalo-crotonate	C03453	159.0274	0.66
2-Aminomuconate	C02220	158.0443	0.85
L-Adrenaline	C00788	184.0947	0.64
Ectoine	C06231	143.0813	0.71
L-Allothreonine	C05519	120.0655	0.65
Sphingosine	C00319	300.2884	1.83
Sphingosine 1-phosphate	C06124	380.2600	1.78
L-Carnitine	C00318	162.1121	0.64
acyl-C4-DC	HMDB13133	262.1322	0.67
acyl-C5:1	HMDB02366	244.1535	0.65
acyl-C5-OH	ac107	262.1640	0.66
hexanoyl-L-carnitine	HMDB00756	260.1846	1.80
L-octanoylcarnitine	HMDB00791	288.2156	1.84
O-Decanoyl-L-carnitine	HMDB00651	316.2469	1.91
O-Decenoyl-L-carnitine	CID57357170	314.2368	2.31
O-dodecanoyl-carnitine	HMDB02250	344.2792	1.95
O-dodecenoyl-carnitine	HMDB13326	342.2680	2.55
Hexadecenoyl-carnitine	HMDB06317	398.3250	2.35
Octadecanoyl-L-carnitine	HMDB00848	428.3716	3.65
Nicotinic acid	C00253	124.0396	0.58
1-Hydroxy-2-aminoethylphosphonate	C05678	142.0261	0.67
N5-Methyl-L-glutamine	C03153	161.0918	0.66
6-Lactoyl-5-6-7-8-tetrahydropterin	C04244	240.1084	0.64
2-Deoxy-alpha-D-glucoside	C03573	164.0667	0.57
cis-p-Coumarate	C06738	165.0542	0.65
N-Acyl-D-mannosaminolactone	C03792	205.0593	1.87
Pyridoxamine	C00534	169.0953	0.59
N-Amidino-L-aspartate	C03139	176.0656	0.66
L-Noradrenaline	C00547	170.0807	0.66
N-Acyl-D-aspartate	C06380	161.0300	0.65
2-Oxo-7-methylthioheptanoic acid	C17220	191.0760	0.59
METABOLITES_END
#END