#METABOLOMICS WORKBENCH araskind_20170619_134230 DATATRACK_ID:1026 STUDY_ID:ST000768 ANALYSIS_ID:AN001215 PROJECT_ID:PR000554
VERSION             	1
CREATED_ON             	July 5, 2017, 1:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolites of human neurons and stem cells (siNeuron metabolomics)
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	metabolites of human neurons and stem cells
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Mol Behav Neurosci Inst
PR:LABORATORY                    	Uhler Lab
PR:LAST_NAME                     	Uhler
PR:FIRST_NAME                    	Michael
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	muhler@umich.edu
PR:PHONE                         	734-657-3192
#STUDY
ST:STUDY_TITLE                   	Metabolites of human neurons and stem cells (siNeuron metabolomics)
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	There are a total of four samples each for this analysis. Each sample consists
ST:STUDY_SUMMARY                 	of the cells grown on three 10 cm culture plates. Each plate should have 2x106
ST:STUDY_SUMMARY                 	cells for a total of 6x106 cells per sample when all three plates are combined.
ST:STUDY_SUMMARY                 	The first sample is undifferentiated human embryonic stem cells, the second
ST:STUDY_SUMMARY                 	sample is human glutamatergic neurons derived from those human embryonic stem
ST:STUDY_SUMMARY                 	cells, the third sample is undifferentiated human induced pluripotent stem cells
ST:STUDY_SUMMARY                 	and the fourth sample is human glutamatergic neurons derived from those human
ST:STUDY_SUMMARY                 	induced pluripotent stem cells.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	1
#SUBJECT
SU:SUBJECT_TYPE                  	HUMAN
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0016366	S00026210	Media:E8 media | Type:stem cells	
SUBJECT_SAMPLE_FACTORS           	SU0016366	S00026211	Media:3N media | Type:neurons	
SUBJECT_SAMPLE_FACTORS           	SU0016366	S00026212	Media:E8 media | Type:stem cells	
SUBJECT_SAMPLE_FACTORS           	SU0016366	S00026213	Media:3N media | Type:neurons	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00026210	S00026211	S00026212	S00026213
Factors	Media:E8 media | Type:stem cells	Media:3N media | Type:neurons	Media:E8 media | Type:stem cells	Media:3N media | Type:neurons
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	6998	7091	98331	95045
1-METHYLNICOTINAMIDE M+		24624		96194
1-METHYLXANTHINE (M+H)+	3409597	2847800	4300639	4217875
1-METHYLXANTHINE (M+NA)+	38216	36617	46279	49837
16:0 LYSO PC (M+H)+	161599	222225	88666	132678
16:0 LYSO PC (M+NA)+	86382	138208	49458	87424
16:0-18:0 PC (M+H)+	10348	264406	41064	308061
16:0-18:0 PC (M+NA)+		118666		121529
18:0 LYSO-PE (M+H)+	16771		20203	
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+		17531		
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+		17397		
2-DEOXY-D-GLUCOSE (M+NA)+		3459		
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	29587	3876	16208	
3-DEHYDROXYCARNITINE (M+H)+		3346961		662433
3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+	7269261	6441694	9897901	10010230
3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+		8189		10586
5'-DEOXYADENOSINE (M+H)+	58680		26385	
5'-METHYLTHIOADENOSINE (M+H)+	167965	44344	109504	45402
5-AMINOPENTANOIC ACID (M+H)+	594490	673290		790669
5-HYDROXYINDOLEACETIC ACID (M+H)+	100082		172967	97579
5-HYDROXYINDOLEACETIC ACID (M+NA)+	97168	38620	169537	89933
5-HYDROXYTRYPTOPHAN (M+H)+	91686	49587	93839	62998
5-METHYLTETRAHYDROFOLIC ACID (M+H)+				6342
5-OXOPROLINE (M+H)+	284704		361760	219392
ACETYLCARNITINE (M+H)+		204529		726107
ACETYLCHOLINE M+	89765	49554	210492	153176
ADENOSINE (M+H)+	217880	317660	361401	366299
ADENOSINE 5'-DIPHOSPHATE (M+H)+	31148	286295	37375	129560
ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+		2304	5399	7895
ADENOSINE 5'-MONOPHOSPHATE (M+H)+		148567		58222
ADIPIC ACID (M+NA)+		2696	2663	3692
ALPHA-TOCOPHEROL (M+H)+		19215		
ASPARTIC ACID (M+H)+	7789	53423	6233	26157
ASPARTIC ACID (M+NA)+	4916	42183	4105	18953
AZELAIC ACID (M+NA)+	39978	37850	38263	41229
BILIVERDIN (M+H)+		1216		
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	229866	229832	134884	105160
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	800667	866232	464230	395015
BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+			2955	
BUTYRYLCARNITINE (*) (M+H)+		242947		517171
CAFFEINE (M+H)+				10841
CAFFEINE (M+NA)+		6421	4195	7801
CALCIDIOL (M+H)+[-H2O]			3493	
CARNITINE (M+H)+		75501		78810
CHOLESTEROL (M+H)+[-H2O]	35997	149916	161125	320090
CHOLIC ACID (2M+H)+[-H2O]				2727
CHOLIC ACID (2M+NA)+		2915		
CHOLINE M+	37618	22133	39103	25563
CHOLINE PHOSPHATE (M+H)+	739457	856810	685728	969058
CHOLINE PHOSPHATE (M+NA)+	250771	262067	227577	299363
CITRIC ACID (M+NA)+		11324	4764	17645
CMP (M+H)+				2576
CREATINE (M+H)+	92795	379384	68474	1672192
CYSTATHIONINE (M+H)+	18112		15661	
CYSTATHIONINE (M+NA)+	11730	2293	7842	
CYSTINE (M+NA)+	62449		55881	
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	3164	20378	4272	21244
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+	1302	1512		
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+				4725
CYTOSINE (M+NA)+	6270		3556	
D-GLUCOSAMINE (M+H)+	109537		71615	106174
DEOXYCYTIDINE (M+H)+		1434		
DEOXYCYTIDINE (M+NA)+	5195			
DEPHOSPHO-COA (M+2H)+2	31192	17730	70148	61901
DEPHOSPHO-COA (M+H)+	14185	7758		27740
DEPHOSPHO-COA (M+NA)+			3520	4855
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+				3617
DOXYLAMINE (M+H)+		1400		1875
ELAIDIC ACID (M+H)+				4634
EPIBRASSINOLIDE [ISTD] (M+H)+	608132	347338	504870	173238
EPIBRASSINOLIDE [ISTD] (M+NA)+	370324	221730	314953	113412
ERYTHRITOL (M+NA)+	27707	52304	27665	24595
ESTRONE (M+H)+	5430	2484	4511	
ETHANOLAMINE (M+NA)+	52600	46657	40204	5226
ETHANOLAMINE PHOSPHATE (M+H)+	3132			
ETHYLMALONIC ACID (2M+NA)+[-H2O]			1927	
FLAVIN ADENINE DINUCLEOTIDE (M+H)+	23150	14330	37945	37180
FLAVIN ADENINE DINUCLEOTIDE (M+NA)+	3013		7240	7350
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+		4949		6936
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O]	18322	8270	18506	13702
GAMMA-LINOLENIC ACID (M+NA)+	9760	13731	11619	12977
GDPGLUCOSE (M+H)+		6982	5129	13816
GDPMANNOSE (M+H)+	1972			
GLUCOSE (2M+NA)+		40022		
GLUCOSE (M+NA)+	332616			640598
GLUTAMIC ACID (M+H)+	103445	242905	135553	150699
GLUTAMIC ACID (M+H)+[-H2O]	175219	122266	84726	62597
GLUTARYLCARNITINE (*) (M+H)+	35462	37156	37026	41221
GLUTATHIONE OXIDIZED (M+H)+	614220	350124	723422	352350
GLUTATHIONE OXIDIZED (M+H2)+2	1447985	868775	1436131	730958
GLYCEROL MYRISTATE (M+H)+			1169	
GLYCEROL MYRISTATE (M+H)+[-H2O]	6226			1293
GLYCEROL MYRISTATE (M+NA)+	14402	9795	11726	5053
GLYCOCHOLIC ACID (2M+NA)+				11802
GUANINE (M+H)+	133045	149096	146646	203980
GUANOSINE (M+H)+	6291	14243	7667	7663
GUANOSINE 5'-PHOSPHATE (M+H)+		12293	4603	
HYPOXANTHINE (M+H)+				25368
HYPOXANTHINE (M+NA)+		5871		2750
INOSINE (M+H)+	16193	33743		
INOSINE (M+NA)+	19499	78976	18842	19922
INOSINE 5'-PHOSPHATE (M+H)+			6942	
ISOLEUCINE (M+H)+	53702512	51336916	63805036	68820968
ISOLEUCINE (M+NA)+	236222	259990	239623	294301
ISOVALERYLCARNITINE (*) (M+H)+	1495	87612	2605	297232
KYNURENINE (M+H)+	82072	14753	87871	19225
L-ALLOTHREONINE (M+H)+[-H2O]	7537	14538		4344
L-ARGININE (M+H)+	462245	197909	1166	2947
L-HISTIDINE (M+H)+	5539	66275	36852	22421
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	4277176	4662489	4650961	4334925
L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+		9582		15252
LANTHIONINE (M+H)+	2266			
LITHOCHOLIC ACID (M+NA)+		2475	3387	2256
LYSINE (M+H)+	112356	178856	232655	228620
LYSINE (M+NA)+	27255	31851	24364	31925
MANNOSE-6-PHOSPHATE (M+H)+[-H2O]	4658			7996
MANNOSE-6-PHOSPHATE (M+NA)+	12657	6648	12640	8694
METHIONINE (M+H)+	2982937	3287493	3381521	4708951
METHYL JASMONATE (M+NA)+			4204	3292
N(PAI)-METHYL-L-HISTIDINE (M+H)+				3090
N-ACETYL-ASPARTIC ACID (M+H)+	155557	99330	68707	94148
N-ACETYL-ASPARTIC ACID (M+H)+[-H2O]	60520		29064	45189
N-ACETYL-ASPARTIC ACID (M+NA)+	24422		10584	18455
N-ACETYL-D-MANNOSAMINE (M+NA)+	1073308	1104274	1055975	1064607
N-ACETYL-DL-METHIONINE (M+H)+[-H2O]	21472	1602	16025	29597
N-ACETYL-DL-SERINE (M+H)+	268544	105287	312442	284425
N-ACETYL-DL-SERINE (M+H)+[-H2O]	690815	527596	649956	415976
N-ACETYL-GLUTAMIC ACID (M+H)+	26453	13809	21093	15106
N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O]	5547	2019	3167	2152
N-ACETYL-GLUTAMIC ACID (M+NA)+	11926	6668	8047	5793
N-ACETYLGALACTOSAMINE (M+H)+	9760	13731	11619	12977
N-ACETYLPUTRESCINE (M+H)+	108286		224632	
N-ALPHA-ACETYL-L-LYSINE (M+H)+	13948	4808	10771	2469
N-METHYL-ASPARTIC ACID (M+NA)+	37605	82922	43792	50567
NAD (M+2H)+2	688022	626228	829897	789851
NAD (M+H)+	1828710	1465265	2529892	2376225
NAD (M+NA)+	43699	46366	48183	62054
NICOTINAMIDE (M+H)+	532852	685581	723044	947405
NICOTINE (M+H)+			1193	
OCTOPAMINE (M+H)+[-H2O]	43463			
OLEIC ACID (M+NA)+	84111	37876	17033	24284
OLEOYL-GLYCEROL (M+H)+	25460	2684	16647	14458
OLEOYL-GLYCEROL (M+H)+[-H2O]	13697		12250	9931
OLEOYL-GLYCEROL (M+NA)+	131396	34826	95981	88753
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]			3490	
ORNITHINE (M+H)+	20487		27738	13151
PANTOTHENIC ACID (M+H)+	3627877	2128785	5115325	5238662
PANTOTHENIC ACID (M+NA)+	1997693	1339064	2778059	2761574
PHENYLALANINE (M+H)+	39605	148388	39212	48037
PHOSPHOCREATINE (M+H)+	5307		6984	7385
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+				1048
PROLINE (M+H)+	1634837	403866	1693767	613139
PROLINE (M+NA)+	67157	18322	66387	9883
PROPIONYLCARNITINE (*) (M+H)+		45698		
PROTOPORPHYRIN (M+H)+	2024			
PURINE (M+H)+		93465		
PURINE (M+NA)+		12514		
PUTRESCINE (M+H)+			1912	
PYRIDOXAL #2 (M+H)+			5823	
PYRIDOXAL #2 (M+H)+[-H2O]		39661	16988	59423
PYRIDOXAL (M+H)+	47708	265666	86776	306617
PYRIDOXAL PHOSPHATE (M+H)+	22844	14120	27466	35457
PYRIDOXINE (M+H)+	2297834	1406047	2775087	1659404
RAFFINOSE (M+K)+	1074			
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+		7250		10150
S-ADENOSYLMETHIONINE (M+H)+	601908	195101	768297	305417
SARCOSINE (M+H)+		12190		33478
SERINE (M+H)+			19880	
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	35697	15572		12516
SPERMIDINE (M+H)+	4857356	2504555	4247648	2850410
SPERMIDINE (M+NA)+			3021	1561
SPERMINE (M+H)+	206683	200347	268050	293590
SPHINGOSINE (M+H)+	17081		8543	
STACHYOSE (M+K)+		1099	2910	2456
STACHYOSE (M+NA)+	1297			
STEAROYLCARNITINE (*) (M+H)+		2036	2257	1561
SUCROSE (M+NA)+	91564	163916	69151	91220
THIAMIN M+	1396233	630643	1323235	547244
THIAMIN M+[-C6H9NOS]	129229		127048	
THREONINE (M+H)+[-H2O]	2716	28326	86421	23094
THYMIDINE (M+NA)+				9402
THYMIDINE 5'-MONOPHOSPHATE (2M+NA)+	4580	7999	5470	7718
THYROTROPIN RELEASING HORMONE (M+NA)+			6625	2321
TRYPTOPHAN (M+H)+	7520387	5609964	10419391	9551322
TRYPTOPHAN (M+NA)+	149126	146290	164269	185936
TYROSINE (M+H)+	7066218	6451339	9916802	10027693
TYROSINE (M+NA)+	67600	151268	56777	97865
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+	4645		3406	
UDP-N-ACETYL-D-GLUCOSAMINE (M+H)+	32769	18100	116161	37041
UDP-N-ACETYL-D-GLUCOSAMINE (M+NA)+	12213		34852	
URIDINE-5-MONOPHOSPHATE (M+H)+	3205		1925	
UROCANIC ACID (M+H)+	14741		16227	
VALINE (M+H)+	1921939	1409867	3060766	2200752
VALINE (M+NA)+	23955	29817	22921	34509
VITAMIN B12 (M+2H)+2	62712	39111	80206	41835
VITAMIN B12 (M+2NA)+2	2888		4371	1382
ZEATIN [ISTD] (M+H)+	3068			
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	101.0472	0.949		535
1-METHYLNICOTINAMIDE M+	137.0699	0.664		457
1-METHYLXANTHINE (M+H)+	166.0481	2.566		80220
1-METHYLXANTHINE (M+NA)+	166.0473	2.568		80220
16:0 LYSO PC (M+H)+	495.3338	22.311		460602
16:0 LYSO PC (M+NA)+	495.3337	22.304		460602
16:0-18:0 PC (M+H)+	761.5945	25.549		18631368
16:0-18:0 PC (M+NA)+	761.5971	25.55		18631368
18:0 LYSO-PE (M+H)+	481.3169	22.751		9547068
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	141.0195	0.608		1015
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+	141.0199	0.61		1015
2-DEOXY-D-GLUCOSE (M+NA)+	164.0688	0.68		439268
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	402.3435	22.774		65094
3-DEHYDROXYCARNITINE (M+H)+	145.1087	0.681		725
3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+	162.0533	1.697		1662
3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+	162.0524	1.7		1662
5'-DEOXYADENOSINE (M+H)+	251.1024	2.817		439182
5'-METHYLTHIOADENOSINE (M+H)+	297.0904	4.572		439176
5-AMINOPENTANOIC ACID (M+H)+	117.0777	0.72		138
5-HYDROXYINDOLEACETIC ACID (M+H)+	191.0618	4.175		1826
5-HYDROXYINDOLEACETIC ACID (M+NA)+	191.0614	4.176		1826
5-HYDROXYTRYPTOPHAN (M+H)+	220.0841	1.822		439280
5-METHYLTETRAHYDROFOLIC ACID (M+H)+	459.1909	3.749		9825434
5-OXOPROLINE (M+H)+	129.0435	1.226		7405
ACETYLCARNITINE (M+H)+	203.1155	0.932		18230
ACETYLCHOLINE M+	146.118	3.965		187
ADENOSINE (M+H)+	267.0961	1.833		60961
ADENOSINE 5'-DIPHOSPHATE (M+H)+	427.0301	0.929		6022
ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+	347.0629	1.312		6083
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	347.0632	0.945		6083
ADIPIC ACID (M+NA)+	146.0583	3.606		196
ALPHA-TOCOPHEROL (M+H)+	430.3799	24.624		14985
ASPARTIC ACID (M+H)+	133.0376	0.581		5960
ASPARTIC ACID (M+NA)+	133.0373	0.581		5960
AZELAIC ACID (M+NA)+	188.108	10.816		2266
BILIVERDIN (M+H)+	582.2487	18.692		5280353
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	390.2784	23.138		8343
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	390.2787	23.134		8343
BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+	498.104	1.01		90657696
BUTYRYLCARNITINE (*) (M+H)+	231.1466	2.914		213144
CAFFEINE (M+H)+	194.084	5.766		2519
CAFFEINE (M+NA)+	194.0824	5.79		2519
CALCIDIOL (M+H)+[-H2O]	400.3278	22.616		5283731
CARNITINE (M+H)+	161.1042	0.635		10917
CHOLESTEROL (M+H)+[-H2O]	386.3559	24.72		5997
CHOLIC ACID (2M+H)+[-H2O]	408.2837	20.269		221493
CHOLIC ACID (2M+NA)+	408.2937	20.204		221493
CHOLINE M+	104.1064	0.654		305
CHOLINE PHOSPHATE (M+H)+	183.065	0.605		1014
CHOLINE PHOSPHATE (M+NA)+	183.0641	0.594		1014
CITRIC ACID (M+NA)+	192.0272	1.052		311
CMP (M+H)+	323.053	0.646		6131
CREATINE (M+H)+	131.068	0.671		586
CYSTATHIONINE (M+H)+	222.0633	0.617		439258
CYSTATHIONINE (M+NA)+	222.0665	0.579		439258
CYSTINE (M+NA)+	240.0274	0.707		6857538
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	488.1041	0.638		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+	488.1094	0.655		13804
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+	488.108	0.665		13804
CYTOSINE (M+NA)+	111.044	0.71		597
D-GLUCOSAMINE (M+H)+	179.0768	0.65		439213
DEOXYCYTIDINE (M+H)+	227.0872	0.957		13711
DEOXYCYTIDINE (M+NA)+	227.0908	0.922		13711
DEPHOSPHO-COA (M+2H)+2	687.1502	3.84		444485
DEPHOSPHO-COA (M+H)+	687.1503	3.755		444485
DEPHOSPHO-COA (M+NA)+	687.1477	3.768		444485
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+	691.5154	24.78		445468
DOXYLAMINE (M+H)+	270.1712	5.969		3162
ELAIDIC ACID (M+H)+	282.2563	22.966		637517
EPIBRASSINOLIDE [ISTD] (M+H)+	480.3463	20.033		115196
EPIBRASSINOLIDE [ISTD] (M+NA)+	480.3454	20.034		115196
ERYTHRITOL (M+NA)+	122.0574	0.653		222285
ESTRONE (M+H)+	270.1612	16.501		5870
ETHANOLAMINE (M+NA)+	61.0539	0.724		700
ETHANOLAMINE PHOSPHATE (M+H)+	141.0183	0.839		1015
ETHYLMALONIC ACID (2M+NA)+[-H2O]	132.0407	2.8		11756
FLAVIN ADENINE DINUCLEOTIDE (M+H)+	785.1571	6.275		643975
FLAVIN ADENINE DINUCLEOTIDE (M+NA)+	785.1554	6.287		643975
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+	250.0624	0.927		123938
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O]	250.0634	0.993		123938
GAMMA-LINOLENIC ACID (M+NA)+	278.2231	22.888		5280933
GDPGLUCOSE (M+H)+	605.0738	1.29		644106
GDPMANNOSE (M+H)+	605.0702	0.936		18396
GLUCOSE (2M+NA)+	180.0617	0.631		5793
GLUCOSE (M+NA)+	180.0625	0.647		5793
GLUTAMIC ACID (M+H)+	147.0527	0.608		33032
GLUTAMIC ACID (M+H)+[-H2O]	147.0527	0.619		33032
GLUTARYLCARNITINE (*) (M+H)+	275.1376	1.892		53481622
GLUTATHIONE OXIDIZED (M+H)+	612.1523	1.407		65359
GLUTATHIONE OXIDIZED (M+H2)+2	612.154	1.405		65359
GLYCEROL MYRISTATE (M+H)+	302.2412	22.072		79050
GLYCEROL MYRISTATE (M+H)+[-H2O]	302.2496	22.099		79050
GLYCEROL MYRISTATE (M+NA)+	302.2476	22.186		79050
GLYCOCHOLIC ACID (2M+NA)+	465.3013	18.934		10140
GUANINE (M+H)+	151.0467	0.939		764
GUANOSINE (M+H)+	283.0928	1.876		6802
GUANOSINE 5'-PHOSPHATE (M+H)+	363.0592	0.976		6804
HYPOXANTHINE (M+H)+	136.0388	1.105		790
HYPOXANTHINE (M+NA)+	136.0377	1.11		790
INOSINE (M+H)+	268.0858	1.852		6021
INOSINE (M+NA)+	268.0816	1.85		6021
INOSINE 5'-PHOSPHATE (M+H)+	348.0465	0.989		8582
ISOLEUCINE (M+H)+	131.0945	1.537		6306
ISOLEUCINE (M+NA)+	131.0933	1.553		6306
ISOVALERYLCARNITINE (*) (M+H)+	245.163	4.585		169235
KYNURENINE (M+H)+	208.083	2.235		161166
L-ALLOTHREONINE (M+H)+[-H2O]	119.0577	0.61		99289
L-ARGININE (M+H)+	174.1089	0.606		6322
L-HISTIDINE (M+H)+	155.0683	0.624		6274
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.0847	3.687		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+	138.0474	5.317		227
LANTHIONINE (M+H)+	208.048	0.572		102950
LITHOCHOLIC ACID (M+NA)+	376.3003	22.296		9903
LYSINE (M+H)+	146.1055	0.535		5962
LYSINE (M+NA)+	146.1054	0.573		5962
MANNOSE-6-PHOSPHATE (M+H)+[-H2O]	260.029	0.566		439198
MANNOSE-6-PHOSPHATE (M+NA)+	260.0279	0.573		439198
METHIONINE (M+H)+	149.0507	0.987		6137
METHYL JASMONATE (M+NA)+	224.1412	15.945		5281929
N(PAI)-METHYL-L-HISTIDINE (M+H)+	169.0833	0.627		64969
N-ACETYL-ASPARTIC ACID (M+H)+	175.0478	0.99		65065
N-ACETYL-ASPARTIC ACID (M+H)+[-H2O]	175.0467	0.992		65065
N-ACETYL-ASPARTIC ACID (M+NA)+	175.046	0.987		65065
N-ACETYL-D-MANNOSAMINE (M+NA)+	221.0914	0.672		53477792
N-ACETYL-DL-METHIONINE (M+H)+[-H2O]	191.0611	4.099		448580
N-ACETYL-DL-SERINE (M+H)+	147.054	0.765		65249
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.0524	0.815		65249
N-ACETYL-GLUTAMIC ACID (M+H)+	189.0639	1.349		185
N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O]	189.0633	1.339		185
N-ACETYL-GLUTAMIC ACID (M+NA)+	189.0627	1.338		185
N-ACETYLGALACTOSAMINE (M+H)+	221.0887	0.69		35717
N-ACETYLPUTRESCINE (M+H)+	130.1091	0.694		122356
N-ALPHA-ACETYL-L-LYSINE (M+H)+	188.1133	0.697		92907
N-METHYL-ASPARTIC ACID (M+NA)+	147.054	0.59		4376
NAD (M+2H)+2	663.1098	1.03		5893
NAD (M+H)+	663.11	1.018		5893
NAD (M+NA)+	663.1081	1.031		5893
NICOTINAMIDE (M+H)+	122.0479	1.125		936
NICOTINE (M+H)+	162.1134	1.232		157672
OCTOPAMINE (M+H)+[-H2O]	153.0765	0.839		440266
OLEIC ACID (M+NA)+	282.2563	22.519		445639
OLEOYL-GLYCEROL (M+H)+	356.2881	22.701		5319879
OLEOYL-GLYCEROL (M+H)+[-H2O]	356.2907	22.712		5319879
OLEOYL-GLYCEROL (M+NA)+	356.2936	22.708		5319879
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]	216.1729	17.007		79034
ORNITHINE (M+H)+	132.0897	0.54		6262
PANTOTHENIC ACID (M+H)+	219.1111	3.196		6613
PANTOTHENIC ACID (M+NA)+	219.1113	3.248		6613
PHENYLALANINE (M+H)+	165.0773	2.459		6140
PHOSPHOCREATINE (M+H)+	211.0338	0.722		9548602
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+	162.1032	0.669		83228
PROLINE (M+H)+	115.0626	0.679		145742
PROLINE (M+NA)+	115.0627	0.671		145742
PROPIONYLCARNITINE (*) (M+H)+	217.131	1.655		107738
PROTOPORPHYRIN (M+H)+	562.2637	22.946		4971
PURINE (M+H)+	120.0437	1.432		1044
PURINE (M+NA)+	120.0433	1.44		1044
PUTRESCINE (M+H)+	88.0986	0.657		1045
PYRIDOXAL #2 (M+H)+	167.0578	2.008		1050
PYRIDOXAL #2 (M+H)+[-H2O]	167.0588	2.105		1050
PYRIDOXAL (M+H)+	167.058	0.955		1050
PYRIDOXAL PHOSPHATE (M+H)+	247.0249	1.378		1051
PYRIDOXINE (M+H)+	169.074	1.118		1054
RAFFINOSE (M+K)+	504.1679	0.731		439242
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	384.1243	1.539		439155
S-ADENOSYLMETHIONINE (M+H)+	398.1374	0.688		34755
SARCOSINE (M+H)+	89.0465	0.685		1088
SERINE (M+H)+	105.0418	0.99		617
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	257.1011	0.639		439285
SPERMIDINE (M+H)+	145.1575	0.512		1102
SPERMIDINE (M+NA)+	145.1584	0.547		1102
SPERMINE (M+H)+	202.2159	0.494		1103
SPHINGOSINE (M+H)+	299.2827	20.331		5280335
STACHYOSE (M+K)+	666.2205	0.656		439531
STACHYOSE (M+NA)+	666.2131	0.648		439531
STEAROYLCARNITINE (*) (M+H)+	427.3581	21.589		52922056
SUCROSE (M+NA)+	342.1165	0.671		5988
THIAMIN M+	265.1117	0.688		1130
THIAMIN M+[-C6H9NOS]	265.1109	0.686		1130
THREONINE (M+H)+[-H2O]	119.0579	0.894		6288
THYMIDINE (M+NA)+	242.094	2.823		5789
THYMIDINE 5'-MONOPHOSPHATE (2M+NA)+	322.0527	1.44		12803287
THYROTROPIN RELEASING HORMONE (M+NA)+	362.17	1.479		638678
TRYPTOPHAN (M+H)+	204.0865	3.687		6305
TRYPTOPHAN (M+NA)+	204.087	3.682		6305
TYROSINE (M+H)+	181.0732	1.335		6057
TYROSINE (M+NA)+	181.0732	1.332		6057
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+	607.0787	0.932		23724461
UDP-N-ACETYL-D-GLUCOSAMINE (M+H)+	607.0807	1.213		445675
UDP-N-ACETYL-D-GLUCOSAMINE (M+NA)+	607.08	1.232		445675
URIDINE-5-MONOPHOSPHATE (M+H)+	324.0364	0.857		6030
UROCANIC ACID (M+H)+	138.0436	0.944		736715
VALINE (M+H)+	117.0791	0.891		6287
VALINE (M+NA)+	117.0774	0.873		6287
VITAMIN B12 (M+2H)+2	1354.5659	6.928		118701016
VITAMIN B12 (M+2NA)+2	1354.569	6.935		118701016
ZEATIN [ISTD] (M+H)+	219.1125	3.954		449093
METABOLITES_END
#END