#METABOLOMICS WORKBENCH juliehaines_20220622_115233 DATATRACK_ID:3314 STUDY_ID:ST002213 ANALYSIS_ID:AN003618 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        	Negative 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                      	NEGATIVE
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
ATP	59556.51	18687.84	19158.52	50295.18	34273.96	21444.10	26798.46	22374.09	20177.93	22285.50	17442.28	32097.01	54000.33	42263.11	18896.62	39311.86	0.00	14554.62
ADP	82086.42	27846.73	28432.51	59012.47	38992.34	30072.14	41382.93	33043.39	32238.75	30056.68	27463.56	50443.96	67121.56	66437.50	32334.74	50329.53	31437.41	21840.08
AMP	253645.90	304189.90	178722.40	115957.80	333374.10	239354.00	277057.20	221398.70	273857.80	180782.90	311207.80	115257.40	257794.40	214680.70	172992.90	135494.60	184086.20	450611.70
Adenine	381920.40	269054.70	191388.00	425102.50	301405.20	207871.90	274558.00	156210.20	183403.60	189941.40	230046.50	281626.00	369052.50	321753.70	224376.50	292993.90	219042.30	210182.40
GMP	521777.00	335690.60	454361.10	124582.40	618254.40	421731.90	479990.30	272040.90	565554.10	448933.30	283859.30	250304.50	387804.00	472106.20	398378.60	241195.30	382896.70	163495.30
Guanosine	279479.40	199421.90	209380.30	138886.20	353496.60	273677.00	281918.10	1941036.00	601805.90	319527.80	83376.06	210125.90	1003619.00	219712.50	333539.70	170483.00	289092.10	17086.66
Guanine	202030.10	36133.14	136201.30	44055.43	352976.20	190904.80	227435.00	726390.70	410850.20	201955.20	73558.01	146717.60	478205.20	223739.90	203449.20	342500.00	320973.00	14690.96
CDP	104934.70	147061.60	39398.39	53491.54	21406.45	81303.62	40002.61	102940.70	46679.49	51118.94	187980.80	48186.66	167957.10	37088.89	59497.23	38589.72	24630.52	42768.23
CMP	137229.80	104319.30	80477.70	75236.27	279313.30	181890.20	135573.60	1067264.00	345782.60	81610.59	64455.61	153529.90	678986.50	108003.00	142852.50	34710.42	164651.60	39924.50
Cytidine	381906.00	69978.19	259090.10	48314.66	278188.30	163986.20	334439.60	338216.30	329830.30	358424.30	167508.20	143332.20	231987.80	269790.80	193654.80	126812.70	240674.50	81957.20
UDP	101606.50	340736.20	22141.47	122650.00	97873.81	60063.89	72398.99	30985.73	9176.07	20550.27	234276.10	31096.86	30097.15	20701.39	17251.13	11623.10	7005.03	200799.20
UMP	901279.60	790365.00	850533.40	303979.90	1213435.00	911698.00	892858.80	1153786.00	1040520.00	774441.70	480745.70	723353.80	1507855.00	767729.50	1004544.00	310451.40	630027.60	196248.90
Uracil	204580.50	67687.35	194386.90	56718.45	489376.10	113316.90	609629.70	437779.00	1251850.00	419220.80	63391.56	43188.68	191048.20	457797.50	217974.20	542062.20	443590.00	40302.16
IDP	3138917.00	5253010.00	3850235.00	2937057.00	3051667.00	4473596.00	3577515.00	2849932.00	3173077.00	3108803.00	4738770.00	3506944.00	4292146.00	2054312.00	2316112.00	720495.20	1971362.00	3471659.00
IMP	17264.42	7011.13	5643.67	18209.79	14842.72	8038.04	12875.42	7258.95	12856.08	7787.92	10286.96	13536.50	16099.29	16405.07	10451.88	12611.61	12528.25	8233.40
Inosine	2315607.00	2521257.00	1886754.00	1217973.00	2019422.00	1922810.00	2362620.00	5555060.00	2954717.00	2681666.00	997850.00	1347483.00	3887863.00	1246527.00	1984719.00	957379.20	1036630.00	641690.10
Hypoxanthine	3880699.00	608295.70	3992905.00	471840.10	5508516.00	2822629.00	4828206.00	3542271.00	5894052.00	5271762.00	2355371.00	930533.40	2540894.00	4526354.00	3490038.00	4475194.00	3755436.00	480331.10
3',5'-Cyclic IMP	9095737.00	13739110.00	11355270.00	7004530.00	9353905.00	14383400.00	11120250.00	7867902.00	8010986.00	9300877.00	15417990.00	11503920.00	13079420.00	4981618.00	6058936.00	1951202.00	4903474.00	9730309.00
5-6-Dihydrothymine	171001.70	68852.72	158404.70	56157.01	179308.00	83636.07	185417.50	165463.60	200143.90	178522.80	72064.48	69585.55	172158.20	254751.20	131220.50	192255.50	180328.00	58457.34
Pyridoxamine 5'-phosphate	15306.07	28454.04	14272.11	20809.49	26636.16	9911.81	7518.94	16151.73	27232.42	24740.13	10234.19	13177.00	18903.54	63980.65	21191.08	99367.27	54754.62	3600.65
UDP-glucose	52856.23	44282.10	49339.75	29165.96	42498.26	48629.39	68592.75	93887.21	57319.20	41161.55	31610.90	18385.27	48555.64	35965.18	47101.18	15163.98	18448.96	20344.28
ADP-D-ribose	101257.20	69716.52	169003.10	44046.12	118033.00	167883.40	139186.30	80746.49	167820.60	198298.30	72867.66	58802.75	45580.20	87919.77	65309.06	1064.54	87162.21	8975.17
Phosphate	135898900.00	213900900.00	122623100.00	99675300.00	125516900.00	141773800.00	121294600.00	112326500.00	95084120.00	126760600.00	168490900.00	133201200.00	145784700.00	92398920.00	103844900.00	46166360.00	82988260.00	172256700.00
Diphosphate	32396520.00	52371590.00	24216070.00	15906230.00	25506760.00	32708910.00	27480110.00	24693010.00	17355860.00	26136170.00	39126170.00	31012250.00	30433280.00	15484500.00	21182180.00	5625282.00	13090580.00	40495420.00
D-Glucose	8265678.00	1919751.00	7755370.00	2698182.00	7474944.00	5288372.00	6853542.00	7630738.00	11591040.00	11546040.00	3504302.00	3994540.00	8894161.00	12990440.00	7787090.00	9127627.00	10691820.00	3086185.00
D-Glucose 6-phosphate	89112.59	107042.20	98977.96	42870.83	498573.40	86731.71	234949.10	86628.59	778443.40	126407.50	59503.34	24175.11	53206.64	565075.90	137188.00	54524.17	607143.50	150750.40
D-Fructose 1-6-bisphosphate	19841.55	11763.78	36602.75	6957.25	8753.88	19946.66	23085.83	25841.51	47239.21	27154.40	10916.45	11158.12	19340.49	12992.24	22265.51	6227.01	5181.77	20926.08
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	1050521.00	669957.90	978186.30	1617404.00	1164079.00	1128289.00	1028417.00	1122082.00	1114924.00	1161754.00	1151042.00	1164603.00	1250445.00	1249585.00	1249204.00	1473959.00	1212959.00	1440144.00
2-3-Bisphosphoglycerate	26599.03	31725.63	97745.34	6969.11	45309.41	11083.09	41060.86	8645.94	131537.90	70424.63	17786.44	13102.81	8699.17	127160.60	79129.74	52299.28	43933.92	7258.33
2/3-Phospho-D-glycerate	1821716.00	385413.40	2020957.00	83580.77	3948030.00	1181550.00	2419284.00	1438003.00	2780593.00	2723933.00	313704.80	305412.40	354693.30	6118436.00	2104538.00	2440715.00	3176058.00	751737.80
Phosphoenolpyruvate	655544.80	78340.54	642049.80	21576.76	1212269.00	136159.80	759292.00	44443.50	615135.20	945551.10	75011.00	9557.02	23301.97	2091123.00	692032.60	720644.20	1173581.00	66144.06
Pyruvate	338627.20	232780.30	254284.80	359711.50	297827.10	269246.00	285429.20	236896.40	241974.90	268656.40	232574.90	244934.30	321405.20	302076.80	240707.40	299142.40	234334.50	232615.10
Lactate	2148361.00	1381693.00	1784819.00	2133949.00	3352153.00	1637334.00	6214926.00	1533788.00	1674490.00	1364250.00	5085382.00	1570097.00	1411923.00	1371350.00	1224705.00	2628435.00	1426143.00	1224062.00
Maltose	43781.25	9840.43	29162.99	123048.00	32563.48	31454.98	60767.17	30011.09	283857.50	62459.19	77306.13	27052.61	24678.96	74178.63	38018.79	63371.01	30308.52	20939.93
Maltotriose	74677.96	88091.62	83357.47	88139.46	86876.13	86003.22	89271.54	85100.65	83446.24	89981.62	96447.52	76326.09	78869.91	86679.77	78615.05	94512.46	90914.55	101635.50
Mannitol	240173.40	130811.10	216052.30	75928.93	322400.30	149419.60	281534.00	318615.50	322952.30	298560.70	128608.30	96511.10	262774.60	310860.30	210354.80	237549.40	276132.20	50145.55
D-Ribose	42116.21	29491.54	50365.50	391924.50	1125688.00	31423.27	59522.03	61579.95	79958.51	66856.62	27859.75	25885.74	53339.67	77384.54	41251.12	53104.48	66433.41	8554.31
Citrate	3298229.00	1531270.00	1879461.00	1322898.00	3443465.00	3586445.00	2557813.00	2684416.00	740603.60	2360487.00	2595483.00	1424050.00	3133874.00	2729084.00	2689105.00	503956.90	1217287.00	1396877.00
2-Oxoglutarate	70444.27	76508.95	47815.33	40840.20	250239.70	41788.60	30499.65	19039.82	19255.64	82776.60	39097.34	12680.89	38106.43	62914.66	61834.15	15272.55	14883.41	27866.63
Succinate	293523.00	106067.90	367489.10	494870.70	659847.00	217904.90	254527.90	222859.60	148826.50	257885.00	422008.00	224906.00	202722.40	207660.20	334196.20	302373.80	132600.40	207106.00
Fumarate	273438.30	111873.70	305964.80	155562.90	983388.80	260108.90	298793.70	261009.70	240006.10	402409.90	155187.70	107173.80	246174.00	466537.60	354605.00	284159.90	400595.40	127464.30
Malate	1723929.00	799034.20	2500358.00	1301463.00	9588895.00	1401322.00	1980134.00	1467432.00	1659226.00	3163345.00	907974.70	692879.90	1536308.00	3407038.00	2681152.00	1983181.00	3066225.00	923497.80
2-Hydroxyglutarate/Citramalate	263007.50	127900.70	234041.20	360453.90	933996.70	393903.50	238753.50	170297.80	148074.70	218307.50	218966.70	173005.60	232033.10	265563.30	232289.90	103058.10	168788.20	146712.30
6-Phospho-D-gluconate	34801.30	107738.80	23850.05	50881.88	104325.20	12448.02	93981.93	290860.70	171747.40	48499.45	31461.20	33141.69	266407.70	90887.02	66665.05	5243.13	45547.93	5449.98
Sedoheptulose 1-phosphate	181984.00	7655.77	29661.70	7753.95	381055.00	17186.81	321529.80	11272.30	128211.50	107596.90	8312.77	14251.44	12605.26	549312.20	45465.68	955475.40	496734.30	13025.29
alpha-D-Ribose 1-phosphate	2842081.00	444655.20	3038454.00	294465.30	1936743.00	1955170.00	2538100.00	2783770.00	2012182.00	3332507.00	1371509.00	886137.90	1900221.00	1195746.00	2365412.00	268923.10	686275.70	445476.30
5-Phospho-alpha-D-ribose 1-diphosphate	45896.11	20659.79	16375.83	40382.86	35522.56	22496.20	35719.75	24621.91	21877.84	20865.96	28754.81	41834.63	44600.28	37369.04	21598.43	35100.80	21436.15	30677.01
Glutathione	512364.90	347115.40	292683.70	73036.20	1023372.00	372504.50	312009.40	1268687.00	118056.80	463885.30	105002.10	359914.50	457696.40	771287.70	158404.90	260902.40	715938.20	213947.40
5-Oxoproline	2525833.00	1710210.00	3308279.00	2051956.00	4642894.00	2112914.00	4575936.00	2298626.00	1348789.00	3298417.00	4967792.00	1311857.00	1717680.00	4752222.00	2354670.00	5329393.00	2853920.00	1223304.00
Cys-Gly	42551.05	60345.14	71883.84	6302.56	27802.40	35234.25	123612.80	62714.71	41798.92	81162.91	31673.92	27061.03	62240.83	38083.22	21976.20	20000.79	31933.10	4439.15
Ascorbate	87910.26	97889.88	60026.08	81133.47	316318.10	94291.62	65861.80	26787.21	42292.70	75205.55	105080.20	53910.36	60957.17	151489.30	64914.86	62949.61	52755.81	88023.41
Dehydroascorbate	74496.88	24479.76	43454.47	23098.50	83079.27	56267.08	44662.20	51918.82	22743.42	39527.00	61677.28	8478.82	49041.93	44275.58	37941.82	20298.48	25039.69	8612.34
(5-L-Glutamyl)-L-glutamine	52444.86	78557.65	68689.95	41554.21	74023.12	56694.23	61136.99	135430.60	52950.30	71793.14	14085.12	33393.79	127445.50	50549.84	49106.39	79421.56	68009.52	3800.29
Cystathionine	40736.75	55631.67	40689.26	6924.24	13885.92	48648.04	19373.88	61741.70	16168.94	37364.07	13047.49	21714.06	114912.60	14413.66	27582.47	4919.72	15608.91	16939.01
3-Phosphonopyruvate	655544.80	78340.54	642049.80	21576.76	1212269.00	136159.80	759292.00	44443.50	615135.20	945551.10	75011.00	9557.02	23301.97	2091123.00	692032.60	720644.20	1173581.00	66144.06
Ornithine	109382.10	20061.80	110244.40	79527.07	340225.20	95537.50	177245.90	88140.29	101447.80	71718.54	267566.80	55823.09	75795.55	53873.58	41465.12	93745.84	47906.68	28123.45
L-Citrulline	110708.90	14318.18	114632.70	70621.90	334160.50	100219.00	175138.60	77528.76	97414.34	60925.01	259957.90	49374.15	69082.41	44691.26	47281.76	98604.62	48401.07	46219.98
N-Acetylneuraminate	71745.78	67420.59	128406.00	23671.39	83958.59	73379.45	161148.80	223449.00	81734.46	158022.60	59784.70	48397.99	102624.50	143956.70	113295.20	85292.11	111977.50	31108.41
UDP-N-acetyl-D-glucosamine	295933.50	151483.80	208297.40	88617.15	163589.20	134966.00	198497.50	203649.90	194605.50	213749.70	86531.73	90603.12	153777.40	271662.00	195711.60	93180.65	166196.10	91724.62
CMP-N-acetylneuraminate	58046.89	9965.44	28974.43	2315.12	23999.50	21387.26	27575.49	47707.38	8593.27	23896.10	9547.04	20950.65	24457.66	48265.53	31154.96	15029.57	33875.90	6628.50
Glycolate	266699.80	409269.40	206155.90	298426.60	412952.20	432181.40	229800.00	398408.90	193702.20	305290.00	384810.20	233472.00	231874.20	202923.00	210082.20	154598.50	195517.30	311328.40
trans-4-Hydroxy-L-proline	451914.70	260654.60	461424.80	77811.28	327699.60	563432.60	414466.40	463527.80	185596.10	522884.30	474641.10	297582.80	566693.40	450676.30	213533.60	131831.00	354235.30	216477.50
Pantothenol	1746260.00	2853859.00	1354250.00	186361.10	1344254.00	1675999.00	2000860.00	1810683.00	1484998.00	2354006.00	1849273.00	858825.70	1974861.00	1400988.00	1889666.00	1043598.00	811348.20	1013020.00
5-6-Dihydrouracil	119216.70	80248.76	102563.20	51368.56	161079.50	89603.20	146522.10	193917.70	154667.40	133960.90	76532.72	81843.26	156063.30	127831.80	93895.16	105359.50	124639.30	40681.52
Pantetheine	116363.60	60936.19	125817.30	13146.52	98604.27	59679.61	154567.90	275946.10	157639.90	186818.50	56097.14	17265.75	116517.50	78555.80	106073.40	61971.42	79464.12	19252.17
Pantetheine 4--phosphate	32403.37	0.00	38524.53	2124.14	37039.45	14063.57	43002.44	17554.38	34527.59	55199.70	6967.73	3586.34	13474.33	23025.38	27791.76	24432.34	8293.89	13231.08
Taurine	53331.91	18508.11	43761.27	16394.48	89834.12	49016.85	104546.10	64912.16	62146.47	74344.20	76403.63	24083.05	74620.59	46655.45	44437.75	54563.30	41946.33	24257.71
3-Methyleneoxindole	914758.10	697184.40	757688.50	518222.50	798244.00	680908.60	719971.50	772946.60	691611.90	745369.20	698285.60	699990.00	821880.20	694146.90	639920.30	468243.50	555245.80	609868.10
Indole	7144.01	8960.27	6056.48	2199.90	9010.35	6086.90	8095.88	12377.79	7951.64	9666.25	6308.11	2388.17	11031.86	8253.47	5221.79	4613.19	6982.67	858.75
Indole-3-acetaldehyde	70555.93	157525.80	259941.10	51945.94	274517.80	156398.90	233963.40	499006.10	436250.50	291961.60	192752.40	109227.80	158300.70	237355.60	276394.50	236989.20	408517.90	78021.90
Indolepyruvate	20010.24	36513.48	18687.80	10361.30	22471.63	12723.78	22432.10	30876.54	25889.55	19801.84	12780.52	10474.98	18183.90	29454.50	14311.20	32081.86	31201.58	1894.03
Indoxyl	31210.87	20367.03	25994.68	8929.48	44569.39	18175.17	42867.00	44849.94	38448.27	36890.75	18701.07	16961.61	47075.14	33472.43	27400.36	24075.97	26650.56	3636.14
Glycerol 3-phosphate	63429.64	12691.65	75197.32	22204.08	95000.31	44651.61	78992.55	110898.50	79259.37	84033.41	29541.40	35363.91	32668.25	107990.70	42089.90	67700.34	93940.41	19153.52
Ethanolamine phosphate	3289280.00	1443953.00	2444782.00	678281.10	4579888.00	2425296.00	4283786.00	3821053.00	4011721.00	4183896.00	2160437.00	1187848.00	2977278.00	3351200.00	2565123.00	1502853.00	1935806.00	958104.40
CDP-choline	19144.57	5307.63	19136.41	3943.59	36643.56	15562.83	19864.23	29627.04	35281.23	27660.36	9082.83	8375.73	16011.22	29978.93	11821.89	10717.82	21047.80	3059.03
Sphinganine 1-phosphate	82190.66	45176.47	57789.94	79683.33	82293.37	93579.88	78724.81	45687.80	95572.20	78667.16	74550.76	43773.63	44795.04	90097.91	85063.88	116287.60	64183.22	58369.83
Butanoic acid	94775.74	96325.62	92910.70	46892.16	158006.00	97800.88	79646.12	74631.10	73999.07	111439.70	107757.80	64829.76	95812.19	127423.30	70674.05	40658.13	72963.90	60482.95
Hexanoic acid (caproate)	177513.50	108368.90	152120.10	588441.70	389393.00	157128.80	159862.30	150688.00	244344.80	174523.60	167876.00	148223.50	173239.80	181460.90	174127.40	231204.00	221057.40	187195.80
Heptanoic acid	293118.90	251899.60	242197.80	423267.30	315696.40	278339.40	241172.40	235423.60	253867.50	242171.80	266802.80	257209.00	297986.00	247053.20	243249.80	218629.80	216323.60	244856.60
Octanoic acid (caprylate)	233558.70	97706.88	196063.20	275720.70	214737.30	174733.40	155148.00	179319.70	196051.40	218767.00	152554.20	189429.00	218013.40	236189.10	228809.60	333335.90	257319.80	170618.10
Nonanoic acid (pelargonate)	1231088.00	1361919.00	1107190.00	1435912.00	1414492.00	1151602.00	1279714.00	1051428.00	1136453.00	1080636.00	990010.30	1138113.00	1066807.00	1218588.00	1055248.00	1153682.00	1026933.00	1014870.00
Decanoic acid (caprate)	1061740.00	921690.00	1008303.00	1312781.00	1152744.00	984953.90	938688.30	957931.00	992911.20	976745.60	1032821.00	973964.50	909025.50	1032782.00	868803.20	965114.50	960431.70	943788.40
Dodecanoic acid	1233527.00	842144.80	1243133.00	1191742.00	1232089.00	1091923.00	949935.50	1004698.00	1442845.00	771663.80	1075140.00	814534.70	1004875.00	1027815.00	974982.20	966867.80	1146124.00	982502.20
Tetradecanoic acid	5860884.00	2333793.00	4027420.00	5574770.00	5769874.00	3656538.00	3655552.00	3538980.00	5315700.00	2815267.00	4047374.00	2084035.00	3038657.00	3441037.00	2864649.00	5109842.00	3135537.00	3038745.00
Hexadecanoic acid	81334100.00	40842290.00	43307700.00	71139420.00	59289560.00	75745860.00	52146110.00	37354510.00	62434750.00	40778480.00	54905090.00	30338610.00	32009520.00	56300320.00	45684800.00	81943750.00	44363390.00	38672760.00
Octadecanoic acid	58209430.00	22513860.00	23554320.00	55411870.00	40791580.00	48647210.00	37817520.00	26648400.00	39416610.00	32995230.00	32671190.00	22497950.00	25864160.00	45937700.00	30955300.00	61343010.00	26077930.00	25704120.00
Tetradecenoic acid	171113.20	99440.50	646094.80	140285.50	417046.70	316438.30	172570.90	172635.90	385568.00	163961.00	327293.70	102525.30	185923.50	158073.90	119289.10	219207.60	167441.70	142181.50
Hexadecenoic acid	2928335.00	1800237.00	6633470.00	1118762.00	3270046.00	3216645.00	2351844.00	4055103.00	4013151.00	3131317.00	3440096.00	1676476.00	4754764.00	2334906.00	2253030.00	1995040.00	3546963.00	1800228.00
Octadecenoic acid	12916800.00	9197053.00	23621940.00	3215641.00	13171400.00	12126320.00	13239700.00	23427430.00	17185570.00	14012660.00	9894051.00	9684228.00	22290290.00	9819236.00	9162049.00	8085330.00	15755140.00	6877580.00
Linoleate	11981830.00	28892310.00	17909860.00	2477067.00	9721500.00	18471260.00	15776730.00	10664230.00	19375560.00	24507010.00	21786320.00	6739396.00	18368690.00	8922627.00	20450180.00	10186120.00	12837000.00	7249942.00
Octadecatrienoic acid	1818818.00	4312190.00	2946825.00	380433.90	1436290.00	2935096.00	3202558.00	1891342.00	3887375.00	3844436.00	3564299.00	900890.80	3425473.00	1475355.00	3365129.00	1431147.00	2063857.00	1240801.00
Eicosatetraenoic acid	3055309.00	3508617.00	5444308.00	402946.80	2696956.00	4057159.00	2124048.00	5617882.00	2877011.00	4672368.00	2752310.00	2305819.00	2559406.00	2953131.00	2632626.00	2066484.00	4731376.00	1774360.00
Eicosapentaenoic acid	988787.30	1237710.00	1725495.00	81630.88	787357.00	1148980.00	668030.90	1376750.00	819627.50	1461954.00	1019816.00	642154.50	1134273.00	728373.70	836160.90	610795.20	1178974.00	596051.60
Docosahexaenoic acid	6996926.00	2168504.00	5887166.00	519899.50	4425412.00	3519343.00	3782298.00	5248968.00	5254294.00	7004862.00	2083817.00	3270179.00	3487492.00	6915938.00	2132299.00	2292333.00	11794410.00	1692102.00
Dodecanedioic acid	20446.18	19893.47	16944.17	56549.27	17255.87	15850.63	17641.60	17088.09	16919.57	12758.25	18043.15	11322.78	14165.98	19191.15	14186.12	16305.73	12937.79	15587.01
(8Z-11Z-14Z)-Icosatrienoic acid	1690803.00	3187838.00	4792860.00	334922.60	928732.20	2702890.00	1603912.00	2302950.00	2115775.00	3517064.00	2789324.00	1360459.00	3289709.00	1533335.00	1687405.00	1205786.00	3372728.00	920697.50
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	988787.30	1237710.00	1725495.00	81630.88	787357.00	1148980.00	668030.90	1376750.00	819627.50	1461954.00	1019816.00	642154.50	1134273.00	728373.70	836160.90	610795.20	1178974.00	596051.60
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	2342075.00	2216891.00	4818040.00	199487.00	1562099.00	2523511.00	1576826.00	3555260.00	1828985.00	3359566.00	1826805.00	1760399.00	3510969.00	1814824.00	1422863.00	1423584.00	2047740.00	1603353.00
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholanate	40223.40	56933.56	26835.38	52806.66	34689.40	27967.67	37786.81	31543.52	27997.62	28333.72	40575.78	29153.68	39819.78	37890.25	27635.94	39793.45	17054.87	47289.12
Taurocholate	13531.70	25130.08	18564.92	1616.85	7907.95	25532.84	34032.12	1774.74	32455.40	25321.02	13562.38	16722.02	16215.64	25423.98	24640.62	10834.92	32651.12	528.15
3alpha-12alpha-Dihydroxy-5beta-cholanate	138391.10	172956.40	127285.10	148403.90	121806.60	134903.30	113456.10	114460.50	135541.60	123849.80	138930.30	124072.20	135049.40	130246.20	118720.10	116481.30	142388.70	162437.10
Sulfoglycolithocholate	17451.20	18111.10	14809.84	2576.72	9032.21	19145.48	8969.28	5704.11	7301.19	15538.76	13913.61	7878.63	12325.90	2579.25	10574.50	2586.52	6420.05	7996.76
13(S)-HODE	91559.25	155784.50	102393.30	74657.84	144222.40	130171.60	138488.20	53706.50	113285.50	109384.40	114240.00	55866.28	73236.54	135585.40	109455.30	85030.51	67079.71	46649.96
9(S)-HODE	119262.80	47666.29	66092.90	110889.60	115599.60	86242.54	57108.12	57749.46	65827.33	62965.96	66272.30	63524.55	74359.57	288948.10	58718.53	85624.21	74720.71	48799.49
11(R)-HPETE/Leukotriene B4 (isobars)	38085.25	70785.98	109526.30	10210.52	56663.25	61509.97	43125.44	81580.75	70459.89	71258.20	108430.20	27572.58	62943.05	19440.87	46414.04	16182.38	60241.27	47129.82
Prostaglandin A2	26959.58	21926.02	33114.36	36458.11	32886.36	30693.12	35536.57	30791.72	33394.71	37437.63	27592.95	35960.50	33875.20	35447.50	30787.60	35115.83	38593.28	31200.30
Prostaglandin D2/Thromboxane A2 (isobars)	326725.70	327650.70	379624.10	344375.20	325865.20	614187.80	361277.50	248815.80	533464.10	303199.30	511187.20	221491.70	178574.20	300615.60	383682.20	499838.30	464743.20	349523.80
Prostaglandin E2	26674.06	23668.98	23093.04	29532.01	33814.40	47270.03	26534.80	21535.80	40685.67	27367.60	26005.90	17100.71	19254.05	19983.54	29300.96	32770.29	21941.05	22389.08
Leukotriene A4	22819.70	8429.52	22047.02	17638.67	13503.50	14495.47	19295.91	22771.40	18764.88	17657.12	16223.54	17872.31	22929.19	21689.84	23767.78	24074.85	17916.48	17729.30
Leukotriene C4	3756.15	8965.05	1830.09	566.17	5402.13	3305.34	4342.19	883.83	6475.24	4564.35	4753.59	1231.54	1710.88	3602.64	6170.38	1286.91	4033.79	1038.60
Cholesterol sulfate	63105.17	23993.47	30325.55	48617.47	43559.11	40835.32	38691.56	22228.78	28339.99	30833.83	28953.98	35442.88	44799.27	44604.91	25808.37	50340.68	23439.23	17806.25
Cortisone	20968.72	47608.20	23235.02	7260.58	6896.60	29372.71	14849.01	22337.19	9168.20	29529.13	30009.10	11504.87	42479.77	6181.32	10842.73	1248.65	3072.77	6616.23
Pregnanediol	30546.49	24331.59	62713.58	0.00	22816.49	26520.45	19512.15	52500.94	15645.22	28414.12	14676.97	30966.61	31265.94	25760.40	12411.66	0.00	38238.04	16464.47
Undecanoic acid	369767.10	272197.80	283588.80	366765.80	314908.00	313483.60	265413.20	269833.20	306799.70	266180.20	278797.60	269411.20	281758.50	319977.90	268324.50	270456.40	272612.40	281744.50
Stearidonic acid	22504.29	132652.10	78792.52	12067.80	38705.28	52236.70	20050.16	51316.89	25073.92	44100.64	66171.93	19474.30	18493.72	25281.34	19648.14	23724.99	54541.53	12022.12
trans-9-Octadecenoic acid	12916800.00	9197053.00	23621940.00	3215641.00	13171400.00	12126320.00	13239700.00	23427430.00	17185570.00	14012660.00	9894051.00	9684228.00	22290290.00	9819236.00	9162049.00	8085330.00	15755140.00	6877580.00
Docosatetraenoic acid	2518673.00	1906730.00	4522572.00	270279.50	1274659.00	2697706.00	1248038.00	3307051.00	1801768.00	2920049.00	1477472.00	1896986.00	2228558.00	2085402.00	1494306.00	1271641.00	3121187.00	1186539.00
Catechin	260049.80	354859.80	308414.10	94018.52	179108.90	405462.20	304863.00	228837.50	136826.30	264276.70	399679.30	247950.00	285612.00	98121.23	172732.90	25636.83	76560.27	299100.00
Fe(III)dicitrate	42288.14	11996.46	42420.19	10349.90	51096.83	44990.68	29357.44	24643.45	34905.28	58531.25	41134.69	24460.10	65079.75	60176.21	21929.95	32760.89	36888.61	14353.70
alpha-N-Peptidyl-L-glutamine	9116.90	1179.99	11543.04	2608.68	7695.95	1485.96	10070.91	23571.05	17247.18	15150.99	1003.05	1075.55	9583.04	12338.79	12138.33	11878.64	11708.75	1192.61
S-Acylglutathione	138106.50	41511.51	115666.20	13304.27	171339.50	60212.80	123897.50	96391.27	144880.80	168901.20	89030.73	41044.79	42934.64	197521.90	84032.34	193380.00	173822.80	23651.94
9-Oxononanoic acid	270887.90	86141.45	138685.80	431771.70	216591.40	156070.00	176188.30	129649.40	171314.60	162356.60	138691.30	150914.10	228822.80	287371.90	149590.80	238288.00	174333.70	137047.80
Glycerone sulfate	185549.70	430626.00	222390.40	524339.40	458524.00	322287.80	234692.40	137879.40	131956.10	211006.60	342398.50	87381.40	185680.10	190741.80	204556.90	79915.97	119352.60	103338.70
N-Acetylmethionine	392900.80	238266.60	360931.60	71250.73	392448.40	198928.40	401431.90	395919.00	419543.80	572728.20	181819.20	106324.30	316879.80	352929.90	256969.20	146463.80	305138.80	44648.31
10-Hydroxydecanoic acid	65019.63	46049.77	37107.69	57611.50	48264.95	46090.69	38243.48	43857.06	29556.78	35949.20	41838.96	40117.07	54233.31	42663.97	35201.31	34128.44	30201.65	39131.93
Oxalosuccinate	56536.09	62916.07	85915.18	46171.50	50373.98	58351.94	45144.97	55043.39	49537.46	51118.42	59045.12	56816.01	55582.06	35271.08	49370.07	56300.57	44706.17	76555.54
N-Carbamyl-L-glutamate	1060680.00	811006.40	1378697.00	1492083.00	1166298.00	1123373.00	1511365.00	1422497.00	596794.10	1495447.00	898917.30	1098114.00	1385728.00	1774867.00	1484848.00	3220894.00	1839247.00	950129.10
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG or HMDB ID	m/z	r.t.
ATP	C00002	505.9876	3.90
ADP	C00008	426.0216	3.84
AMP	C00020	346.0552	0.57
Adenine	C00147	134.0459	0.66
GMP	C00144	362.0504	0.55
Guanosine	C00387	282.0840	0.65
Guanine	C00242	150.0410	0.65
CDP	C00112	402.0056	2.03
CMP	C00055	322.0439	0.54
Cytidine	C00475	242.0785	0.63
UDP	C00015	402.9944	0.53
UMP	C00105	323.0282	0.54
Uracil	C00106	111.0186	0.65
IDP	C00104	427.0066	0.52
IMP	C00130	347.0460	1.79
Inosine	C00294	267.0729	0.65
Hypoxanthine	C00262	135.0294	0.65
3',5'-Cyclic IMP	C00943	329.0299	0.52
5-6-Dihydrothymine	C00906	127.0499	0.63
Pyridoxamine 5'-phosphate	C00647	247.0438	0.63
UDP-glucose	C00029	565.0469	0.52
ADP-D-ribose	C01882	558.0637	0.53
Phosphate	C00009	96.9681	0.56
Diphosphate	C00013	176.9348	0.55
D-Glucose	C00031	179.0551	0.63
D-Glucose 6-phosphate	C02965	259.0220	0.54
D-Fructose 1-6-bisphosphate	C00354	338.9882	0.53
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9883	0.65
2-3-Bisphosphoglycerate	C03339	264.9515	0.55
2/3-Phospho-D-glycerate	C00631	184.9845	0.54
Phosphoenolpyruvate	C00074	166.9740	0.52
Pyruvate	C00022	87.0073	3.72
Lactate	C01432	89.0229	0.57
Maltose	C00208	341.1085	0.64
Maltotriose	C01835	503.1622	2.12
Mannitol	C00392	181.0694	0.65
D-Ribose	C00121	149.0455	0.63
Citrate	C00158	191.0187	0.56
2-Oxoglutarate	C00026	145.0129	0.53
Succinate	C00042	117.0178	0.53
Fumarate	C00122	115.0022	0.53
Malate	C00149	133.0128	0.54
2-Hydroxyglutarate/Citramalate	C02630	147.0282	0.53
6-Phospho-D-gluconate	C00345	275.0171	0.53
Sedoheptulose 1-phosphate	C06222	289.0328	0.56
alpha-D-Ribose 1-phosphate	C00620	229.0112	0.54
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9482	3.80
Glutathione	C00051	306.0761	0.57
5-Oxoproline	C01879	128.0340	0.57
Cys-Gly	C01419	177.0330	0.61
Ascorbate	C00072	175.0237	0.54
Dehydroascorbate	C05422	173.0079	0.54
(5-L-Glutamyl)-L-glutamine	C05283	274.1040	0.56
Cystathionine	C00542	221.0600	0.62
3-Phosphonopyruvate	C02798	166.9748	0.52
Ornithine	C01602	131.0818	0.63
L-Citrulline	C00327	174.0874	0.63
N-Acetylneuraminate	C00270	308.0981	0.56
UDP-N-acetyl-D-glucosamine	C00043	606.0737	0.52
CMP-N-acetylneuraminate	C00128	613.1395	0.52
Glycolate	C00160	75.0072	0.65
trans-4-Hydroxy-L-proline	C01157	130.0496	0.58
Pantothenol	C00864	218.1027	0.61
5-6-Dihydrouracil	C00429	113.0342	0.63
Pantetheine	C00831	277.1237	1.74
Pantetheine 4--phosphate	C01134	357.0873	0.61
Taurine	C00245	124.0059	0.63
3-Methyleneoxindole	C02796	144.0443	1.85
Indole	C00463	116.0506	1.67
Indole-3-acetaldehyde	C00637	158.0600	1.92
Indolepyruvate	C00331	202.0476	0.73
Indoxyl	C05658	132.0482	0.63
Glycerol 3-phosphate	C00093	171.0054	0.63
Ethanolamine phosphate	C00346	140.0105	0.59
CDP-choline	C00307	487.1007	1.06
Sphinganine 1-phosphate	C01120	380.2546	3.41
Butanoic acid	C00246	87.0436	0.61
Hexanoic acid (caproate)	C01585	115.0750	0.64
Heptanoic acid	C17714	129.0908	1.61
Octanoic acid (caprylate)	C06423	143.1064	0.66
Nonanoic acid (pelargonate)	C01601	157.1221	2.02
Decanoic acid (caprate)	C01571	171.1380	2.13
Dodecanoic acid	C02679	199.1694	2.30
Tetradecanoic acid	C06424	227.2010	2.54
Hexadecanoic acid	C00249	255.2325	2.90
Octadecanoic acid	C01530	283.2638	3.42
Tetradecenoic acid	C08322	225.1855	2.35
Hexadecenoic acid	C08362	253.2168	2.59
Octadecenoic acid	C00712	281.2482	2.94
Linoleate	C01595	279.2326	2.62
Octadecatrienoic acid	C06427	277.2169	2.43
Eicosatetraenoic acid	C00219	303.2326	2.53
Eicosapentaenoic acid	C06428	301.2171	2.38
Docosahexaenoic acid	C06429	327.2328	2.44
Dodecanedioic acid	C02678	229.1442	1.68
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.2483	2.70
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid	C06428	301.2171	2.38
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.2482	2.55
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholanate	C00695	407.2831	2.08
Taurocholate	C05122	514.2783	1.83
3alpha-12alpha-Dihydroxy-5beta-cholanate	C04483	391.2880	2.26
Sulfoglycolithocholate	C11301	511.2666	1.72
13(S)-HODE	C14762	295.2276	2.16
9(S)-HODE	C14767	295.2275	2.26
11(R)-HPETE/Leukotriene B4 (isobars)	C14820	335.2202	2.58
Prostaglandin A2	C05953	333.2102	1.72
Prostaglandin D2/Thromboxane A2 (isobars)	C00696	351.2207	2.90
Prostaglandin E2	C00584	351.2207	3.05
Leukotriene A4	C00909	317.2155	1.77
Leukotriene C4	C02166	624.2976	1.69
Cholesterol sulfate	C18043	465.3058	2.00
Cortisone	C00762	359.1838	1.72
Pregnanediol	C05484	319.2638	2.90
Undecanoic acid	C17715	185.1538	2.21
Stearidonic acid	C16300	275.2013	2.31
trans-9-Octadecenoic acid	C01712	281.2481	2.94
Docosatetraenoic acid	C16527	331.2638	2.79
Catechin	C17590	289.0674	0.53
Fe(III)dicitrate	C06229	389.0906	0.60
alpha-N-Peptidyl-L-glutamine	C03905	313.0983	1.77
S-Acylglutathione	C02589	333.0587	0.56
9-Oxononanoic acid	C16322	171.1016	0.65
Glycerone sulfate	C02543	168.9801	0.53
N-Acetylmethionine	C02712	190.0523	0.63
10-Hydroxydecanoic acid	C02774	187.1330	1.71
Oxalosuccinate	C05379	189.0064	3.79
N-Carbamyl-L-glutamate	C05829	189.0477	0.58
METABOLITES_END
#END