#METABOLOMICS WORKBENCH juliehaines_20241021_092215 DATATRACK_ID:5298 STUDY_ID:ST003526 ANALYSIS_ID:AN005791 PROJECT_ID:PR002169
VERSION             	1
CREATED_ON             	October 21, 2024, 9:29 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic and Proteomic Divergence is Present in Spleens and Livers from
PR:PROJECT_TITLE                 	Berkeley Sickle Cell Anemia and beta-thalassemia mice
PR:PROJECT_SUMMARY               	Sickle cell disease and beta-thalassemia are two of the most prevalent
PR:PROJECT_SUMMARY               	hemoglobinopathies worldwide. Both occur due to genetic mutations within the HBB
PR:PROJECT_SUMMARY               	gene and are characterized by red blood cell dysfunction, anemia, and end-organ
PR:PROJECT_SUMMARY               	injury. The spleen and liver are the primary organs where erythrophagocytosis,
PR:PROJECT_SUMMARY               	engulfing the red blood cells, occurs in these diseases. Understanding
PR:PROJECT_SUMMARY               	metabolism and protein composition within these tissues can therefore inform the
PR:PROJECT_SUMMARY               	extent of hemolysis and disease progression. Here, we utilized a multi-omics
PR:PROJECT_SUMMARY               	approach to highlight metabolomic and proteomic differences in the spleen and
PR:PROJECT_SUMMARY               	liver, which are responsible for clearing diseased red blood cells in sickle
PR:PROJECT_SUMMARY               	cell and beta-Thalassemia. The Berkley sickle cell disease (Berk-SS),
PR:PROJECT_SUMMARY               	heterozygous B1/B2 globin gene deletion (HbbTh3/+), a known beta-thalassemia
PR:PROJECT_SUMMARY               	model, and wildtype (WT, C57/Bl6) murine models were evaluated in this report.
PR:PROJECT_SUMMARY               	This analysis showed Berk-SS and HbbTh3/+ shared distinct antioxidant and
PR:PROJECT_SUMMARY               	immunosuppressive splenic phenotypes compared to WT mice with divergence in
PR:PROJECT_SUMMARY               	purine metabolism, gluconeogenesis, and glycolysis. In contrast, Berk-SS mice
PR:PROJECT_SUMMARY               	have a distinct liver pro-inflammatory phenotype not shared by HbbTh3/+ or WT
PR:PROJECT_SUMMARY               	mice. Together, these data emphasize that metabolic and proteomic reprogramming
PR:PROJECT_SUMMARY               	of the spleen and livers in Berk-SS and HbbTh3/+mice may be relevant to the
PR:PROJECT_SUMMARY               	individual disease processes.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of David Irwin
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 and Proteomic Divergence is Present in Spleens from Berkeley Sickle
ST:STUDY_TITLE                   	Cell Anemia and beta-thalassemia mice
ST:STUDY_SUMMARY                 	Steady state metabolomics of spleen tissue from the Berkeley sickle cell disease
ST:STUDY_SUMMARY                 	(Berk-SS), heterozygous B1/B2 globin gene deletion (HbbTh3/+) a known
ST:STUDY_SUMMARY                 	-Thalassemia model, and wildtype (WT, C57/Bl6) murine models.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
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                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:GENDER                        	Not applicable
#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           	3022	F2-96-31	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-31
SUBJECT_SAMPLE_FACTORS           	3013	F2-96-32	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-32
SUBJECT_SAMPLE_FACTORS           	2978	F2-96-33	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-33
SUBJECT_SAMPLE_FACTORS           	3014	F2-96-34	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-34
SUBJECT_SAMPLE_FACTORS           	2974	F2-96-35	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-35
SUBJECT_SAMPLE_FACTORS           	3006	F2-96-36	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-36
SUBJECT_SAMPLE_FACTORS           	3016	F2-96-37	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-37
SUBJECT_SAMPLE_FACTORS           	3114	F2-96-38	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-38
SUBJECT_SAMPLE_FACTORS           	2973	F2-96-39	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-39
SUBJECT_SAMPLE_FACTORS           	3184	F2-96-40	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-40
SUBJECT_SAMPLE_FACTORS           	3118	F2-96-41	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-41
SUBJECT_SAMPLE_FACTORS           	3190	F2-96-42	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-42
SUBJECT_SAMPLE_FACTORS           	3191	F2-96-43	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-43
SUBJECT_SAMPLE_FACTORS           	3343	F2-96-47	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-47
SUBJECT_SAMPLE_FACTORS           	3359	F2-96-48	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-48
SUBJECT_SAMPLE_FACTORS           	3383	F2-96-49	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-49
SUBJECT_SAMPLE_FACTORS           	3288	F2-96-50	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-50
SUBJECT_SAMPLE_FACTORS           	3157	F2-96-51	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-51
SUBJECT_SAMPLE_FACTORS           	3113	F2-96-52	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-52
SUBJECT_SAMPLE_FACTORS           	3223	F2-96-53	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-53
SUBJECT_SAMPLE_FACTORS           	2970	F2-96-54	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-54
SUBJECT_SAMPLE_FACTORS           	3135	F2-96-55	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-55
SUBJECT_SAMPLE_FACTORS           	3095	F2-96-56	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-56
SUBJECT_SAMPLE_FACTORS           	3111	F2-96-57	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-57
SUBJECT_SAMPLE_FACTORS           	3112	F2-96-58	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-58
SUBJECT_SAMPLE_FACTORS           	3036	F2-96-59	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-59
#COLLECTION
CO:COLLECTION_SUMMARY            	Animals were euthanized via carbon dioxide exposure then exsanguinated via
CO:COLLECTION_SUMMARY            	cardiac puncture. Tissues were removed and snap frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Frozen tissue was then pulverized on dry ice, weighed, and then placed in 2 mL
CO:COLLECTION_SUMMARY            	Eppendorf safe-lock tube in a 4C room.
CO:SAMPLE_TYPE                   	Spleen
#TREATMENT
TR:TREATMENT_SUMMARY             	Both mice are commercially available through Jackson Laboratory (strain #000996
TR:TREATMENT_SUMMARY             	for Beta Thal, Strain # 003342 for the Berkeley). No treatment, baseline (steady
TR:TREATMENT_SUMMARY             	state) characterization only.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from tissue specimens were extracted at 15 mg per mL using ice cold
SP:SAMPLEPREP_SUMMARY            	5:3:2 methanol:acetonitrile:water (v/v/v) with vigorous vortexing at 4 degrees C
SP:SAMPLEPREP_SUMMARY            	followed by centrifugation as described for 10 min at 18,000 g at 4°C and
SP:SAMPLEPREP_SUMMARY            	stored at −80°C until analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Positive C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100%acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min
CH:FLOW_GRADIENT                 	95-5% B, 3-5 min hold at 5% B
CH:FLOW_RATE                     	450 uL/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	6 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	F2-96-31	F2-96-32	F2-96-33	F2-96-34	F2-96-35	F2-96-36	F2-96-37	F2-96-38	F2-96-39	F2-96-40	F2-96-41	F2-96-42	F2-96-43	F2-96-47	F2-96-48	F2-96-49	F2-96-50	F2-96-51	F2-96-52	F2-96-53	F2-96-54	F2-96-55	F2-96-56	F2-96-57	F2-96-58	F2-96-59
Factors	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen
L-alanine	39370150	34779470	36429710	40525720	28303310	35658720	34169160	24372820	27544140	45776060	44199440	45320670	38536490	34145380	30743330	27806910	32139790	57208960	43730230	48042910	41609120	44570770	45555280	32442290	43316970	42625890
L-arginine	18494060	12032440	14286840	11609980	12482190	11334290	8648112	8120296	9026312	26012050	14075310	15850740	10049120	10767740	15293640	12633880	17065380	19726730	12864090	20062860	13529660	10413910	17437420	10979240	12040910	12563840
L-asparagine	3447389	1539683	1448288	1623464	1326092	1725531	1248015	969745	1574811	4120419	2802233	3065326	1710238	1472728	2326829	2000796	2472164	3069680	2655631	3771944	2279039	2227673	2953807	1825293	1694555	1821838
L-cysteine	3111713	1954461	879229	3513583	2161244	2581346	2065228	526215	1394837	3334547	794784	1865286	1028177	611480	944857	1386044	1158067	1400991	1163253	1499788	1695046	1935073	1014589	1959266	1432856	1535818
L-glutamate	79586860	68519450	53719300	65315240	64094190	77517370	77815180	40088110	63519640	82734890	67257780	61030030	57030740	63396110	54166290	61087990	55074060	54529680	72751050	90164090	57658200	67535790	65025260	60272710	59321010	58044040
L-glutamine	28444960	19299660	20200820	21274850	20303290	18969760	20476990	10658940	20105880	29460370	21637150	23722500	17676080	10250880	12352280	11580410	15446740	19588830	17008880	22275660	16970290	15759740	21366640	15728240	15809270	14664480
glycine	6838246	3644080	3750123	4127789	3703378	4255960	3847007	2029183	3837538	7348358	7405190	8427277	6598886	6567880	5962214	6014218	7159698	7985306	6566204	6756250	5899558	5340589	6217934	5815578	5970954	6637770
L-histidine	6444612	4993550	5794634	4290528	4316614	5118892	4014243	2679034	3857222	6522716	4722166	3952186	2967873	2800243	4162345	2751079	4020985	4283619	4083091	6257862	4355046	3590368	5635448	4398724	4211046	4150705
L-leucine	144103400	133033700	131319300	116704700	115849400	116530500	94866820	100044400	81108700	231501100	110835400	99430090	83450950	45497300	93601800	75844070	95054860	141420800	132382800	161475800	121491000	122796300	187042900	110801200	112971300	69686560
L-lysine	20700720	10756280	16162380	11535820	9921763	10860250	8598613	8204306	7747540	22514790	19214140	19570690	10756990	12430850	15394820	13195860	16143890	18923720	18792850	24285840	19729700	14483500	26775700	12274870	12037200	13501660
L-methionine	20055730	21216330	17356210	17033620	14453700	14461120	11826610	17875630	11642390	49190840	17497920	18647300	11032440	4701186	10636790	8678938	10441060	25365150	23839410	27214350	13223850	17009190	26900400	12535670	11287740	9285615
L-phenylalanine	23646140	20969650	17944730	19585010	19526090	20575240	14771940	18655460	13551780	38467170	14528320	20090510	13676240	8216426	14635020	10778870	15164220	23870060	22693010	26678340	17329730	20783250	28700980	16451760	17324420	12095530
L-proline	119517900	99156660	122324700	101456800	94750530	104792900	94337220	62575450	68305500	131686400	113289300	98515180	123299700	87798300	108153400	93082500	101028900	135962700	83068570	113575600	114148200	114414700	120147500	89856230	101868900	104354100
L-serine	3287516	2001855	1986201	2284004	1824174	2167694	1671842	1563022	1965479	4904440	2426518	3286231	1508968	1758130	1906879	1605444	2273347	2722783	3057539	4943226	1781078	2034768	2663878	1888114	1462909	1860595
L-threonine	12707630	8275302	8075806	9702289	6903274	8484423	6809090	4929090	7943992	14799280	10459110	12155890	7174402	7961238	9090357	8556799	12083640	11310550	11386770	14092720	9360419	8039690	13887640	8357460	7365632	8495929
L-tryptophan	15220020	16855380	30840460	16028540	15360460	17067140	15885040	10006090	7548974	15659630	15113960	9017279	9305912	10918550	12652470	7701550	12634930	11230490	11944240	17109850	13948160	11683070	17975850	10231040	15959760	9792211
L-tyrosine	16662590	15995660	15532010	13209770	13440690	14826060	10484740	11185560	13592250	29788710	15543770	12841760	11532550	8357766	12396730	10177780	12794040	20138860	18426030	20614470	14573890	14579970	20859630	13371960	11986020	8504211
L-valine	202498400	112583500	123060100	110352900	96696450	121044200	96305930	64233540	80694150	189258500	126226300	146485500	160492000	182115500	151750800	202000300	181098600	206606800	208825000	194338200	229000200	143212600	220015900	160895200	177508300	151317700
AMP	30452690	39536480	29671890	37589510	36656440	40762370	42286200	8843499	32401700	18764970	36673150	26020820	28080580	26223750	25949600	30853240	29382790	16309740	27558250	13237110	34264530	31567950	29614400	32303660	37180200	38215570
dAMP	96505	100736	103317	68996	60079	92261	56047	72709	45463	65176	127301	165413	284222	311762	215364	260238	183874	72353	130166	27533	136159	136114	193028	126607	93872	182804
Adenosine	6589326	6465974	6368750	7573376	3864441	7654120	7991472	5772554	9662722	3087514	3050306	6477492	2682634	4525076	3097154	5012641	4920444	4451484	4048914	4074977	8979219	7769186	2926413	13818970	9415181	6250182
Adenine	5278100	4688395	4011076	4510628	3692663	5035878	4563258	3677780	3992551	3504691	4996166	3641899	4472754	4702694	6059374	5949938	4501704	3224181	5147936	3798843	5219834	5215022	6789278	5532024	5606262	5982554
Guanosine	2079067	1835436	1431630	1428716	1691480	1022422	803570	3505713	835532	1314411	510725	1178550	714260	624404	520561	758006	620661	1490560	1474086	2724076	2762688	1857239	1095007	2327499	1808257	2391594
Guanine	2178428	1469836	1549344	1706611	1365206	1214598	882688	3649042	1354361	1862328	913988	1811752	932642	1016086	1033856	1303585	1305786	1604076	1317120	3688593	2896663	2090796	1428847	2183325	1894368	3099940
CDP	21206	20056	14076	24431	15532	13537	6650	3958	8845	27953	24835	32246	9135	14574	14645	20850	20443	19046	17149	29429	25828	30403	24356	9874	18440	19356
Cytosine	2047911	4535186	5503504	4920118	4938994	4226740	2784618	2886936	4009737	2412420	1875984	4921908	3893601	2930763	4613914	3516936	3801697	1792247	809980	5549718	1996454	1440525	1408707	1612664	2094436	2067676
Thymine	685986	199782	636186	214738	214507	257077	92502	108569	252439	436093	403951	418629	305545	387501	682658	441086	508896	536393	385494	452218	504583	354271	851849	274653	357004	361689
Inosine	7849284	6527126	6347394	6654762	5723324	2517368	3115248	8937257	2273438	7844908	3886194	5639770	2357236	1244362	756616	1793230	968632	8477003	11041560	12864720	8944201	7873542	8799427	6042004	4839992	7262398
Hypoxanthine	127614200	132429100	127533000	107227200	124167000	76316940	55546590	160284400	56688690	139332700	88326350	81315900	44402920	37087860	63135210	60534080	51950430	144300900	160645600	191345800	104171000	115695400	151971300	86294740	74404990	83970340
Allantoate	79177	68270	108981	61777	65350	60796	37960	24694	31898	60921	80344	53806	257386	84778	154500	57545	80494	156904	122603	50836	106883	155106	126092	92685	94137	72523
5-Hydroxyisourate	6289800	4470974	5243504	5269932	4793004	4328002	5054608	2587083	3359586	5839212	6987772	6632128	6350776	3613312	4028389	3817156	5114764	5775164	4147690	4937036	4850126	4224266	5947918	4034208	5083202	4002756
2',3'-Cyclic CMP	50328	0	11430	0	0	0	0	8486	0	34627	45597	42023	46346	57442	16162	16731	21349	8453	61265	0	34975	18865	33154	37428	18533	26776
Pyridoxal	29842	19296	29400	27448	8802	14910	9072	69112	24613	29920	20044	34018	11672	20319	18808	20586	11536	55746	34348	162735	33025	21649	52728	21038	29562	20165
Pyridoxamine 5'-phosphate	25005	25838	8151	29338	31805	37943	32619	7297	26321	7045	10326	8080	24990	12189	34982	21324	32187	14061	13198	11979	28311	16728	8172	23493	27934	18995
Nicotinamide	46766770	48422100	68687430	53127100	41527100	39439520	49325930	46647400	43925200	49616320	34463440	34783770	29833860	16216660	25045230	27180920	20470680	38718480	45291840	50553750	48200110	54427010	43426190	43331200	43256410	36868170
Adenylosuccinic acid	222147	344451	182644	315458	167551	193722	127908	6320	42586	462341	252545	500492	114217	338768	52456	212379	128888	210434	505371	216483	255065	170787	298927	102340	152522	214336
5-Phosphoribosylamine	44052	27632	23035	92537	17515	21901	71302	289132	81593	76254	13716	41741	13705	22239	1287	30384	24246	22780	5232	10800	14583	38482	0	21675	13486	10557
Flavin mononucleotide	31282	47763	47014	28245	46017	44688	47097	11717	31902	26576	39034	38111	33908	62263	55577	54733	57205	21412	37502	28550	40162	36639	21497	44504	41839	48716
NADP+	1901	16565	3100	3418	3769	15932	8143	0	20539	2849	4300	7765	3000	29869	15711	20614	21819	1110	2869	3606	8053	2245	29759	3932	3315	5104
NAD+	2295	76027	8080	142041	137822	459188	284822	1517	176843	5181	2916	19448	16925	468393	385631	581460	695660	1254	3119	4171	7653	3194	0	56238	24576	16933
6-Phospho-D-gluconate	2367921	4297821	6052432	3720660	3891486	3996750	5143024	7448882	3348687	2415270	1835107	1972720	1632381	1747506	2530474	3026917	2598422	2262282	2021524	2194825	2545578	2576792	1985988	3620737	3401261	3067612
Glutathione	198719900	145076700	105470400	137651900	143971900	146978300	128996500	52260510	122072300	166582800	190729900	169117700	201650200	250776100	233040000	312458500	256014300	131949900	164999900	117063300	225696100	181790900	149309800	202570300	187075000	205329300
5-Oxoproline	35111950	27739030	24448010	27667200	26254570	29318000	29988910	15820460	26875980	35217260	29574490	27050460	24938950	21724370	20402550	24504810	22946350	24511560	27820300	31776400	25161730	25367700	27450950	24542550	23438980	23505600
S-Glutathionyl-L-cysteine	424703	412784	268118	244499	206376	395047	294324	312361	434989	441722	212363	288264	184861	189691	252199	180396	236742	435120	251104	529183	209516	292035	376892	185335	168583	296851
Cys-Gly	2239471	1811470	1207297	1356881	1477208	1593228	1402557	603636	1321455	1788964	2159065	1867166	2376111	2820255	2283333	3393514	2875651	1472958	1842560	1291916	2594492	2004388	1674055	2327742	2089296	2330584
gamma-L-Glutamyl-L-cysteine	2048805	534397	600638	650969	478974	614156	442392	261864	372073	1894336	1662771	2630779	2718206	3570555	3411634	4686566	3367349	1202169	1436591	2019106	2930311	1806418	2182852	2267679	2257850	2449980
gamma-Glutamyl-Se-methylselenocysteine	27414	39510	45692	36626	38726	24878	9160	41019	15967	54942	19816	43898	46534	7453	23009	18925	12847	83442	88808	31112	31630	50227	40781	24640	15297	15471
gamma-L-Glutamyl-D-alanine	287386	249136	345092	264802	254121	264456	160652	273091	243986	889312	498632	556641	234993	199136	204905	214790	266691	346943	357880	495696	381143	395433	683086	297968	282472	333660
gamma-Glutamyl-gamma-aminobutyrate	406744	202855	231605	244432	218231	306849	185380	184271	230570	1213286	1034845	671894	299272	171766	253576	441568	381550	522211	911336	564495	625530	497917	1280360	279010	298825	415285
gamma-L-Glutamylputrescine	992155	393822	538922	407533	271740	257997	189530	434826	95459	2663843	1734185	1601101	237030	198869	117479	167485	228635	1542633	1850868	2357310	855440	905962	2145705	267351	424494	473894
(5-L-Glutamyl)-L-glutamine	88874	167037	151080	143003	163644	144102	120139	67250	138188	489192	200283	264702	140321	121542	125979	102096	85880	221180	308508	273858	176926	203185	368272	186695	138599	122663
Dimethylglycine	1381954	4838006	5862728	6052824	7235758	3451966	3443874	5938028	5406450	2538333	1309599	1351899	1601520	1235384	1274330	1204940	1424045	2014452	2040031	1857584	1465761	2688853	1817902	1733680	4240632	2174852
Phosphoserine	1655212	1600754	1342645	1465606	1589607	1769722	1916304	907038	1042288	1754197	2122843	1716338	1938446	2431497	2014944	2377265	1922543	1456946	2001598	2141851	1669345	1915253	1716564	1602940	1963486	1849964
S-Adenosyl-L-homocysteine	374363	208660	148297	53837	178176	229317	66717	221504	102530	423253	328464	174015	288671	267519	269964	287573	240573	440613	446663	376484	302235	340396	433707	309716	169554	223138
S-Adenosyl-L-methionine	1309126	882185	1352361	1190634	1062694	1161998	1067264	461397	503989	1526080	1652515	1074794	1138962	1474685	1148976	979738	1192832	1367924	1187706	1520516	1283801	1472239	1138232	1192488	1260076	1124098
5-10-Methenyltetrahydrofolate	122823	69462	152427	69126	104621	112549	55613	32213	82007	33907	130721	35453	79732	116047	152494	141380	61855	258663	202017	164573	131148	239560	90041	286694	242906	253200
10-Formyldihydrofolate	21373	8695	32929	6337	9755	1615	3409	10190	0	17445	32678	14055	1822	3817	3152	1646	1793	44391	35635	21251	14319	23034	57576	5606	10600	3154
Ornithine	983178	417933	827457	534260	427471	545828	494937	284889	314820	760455	1166174	663805	1256445	795979	1091968	733512	713682	1015984	1400824	644754	1180004	1436743	1694690	720311	813158	942158
L-Citrulline	621976	583329	447523	671332	379594	665445	667430	260265	470484	767629	574677	968956	1278858	612249	785923	585704	604104	694581	617330	1201214	652187	487399	680426	471467	399513	521032
Putrescine	1135689	557624	555550	517631	487816	619088	693793	537272	476531	856859	783960	777390	1027661	1124899	752622	992153	1106086	1054862	874716	1405756	515337	627028	1915726	506428	469048	840123
Spermidine	5515566	4147755	7816852	5928350	5165350	4986635	6246394	21417840	3970188	6678642	7577532	5031654	9314376	8944045	9017989	8688938	8192434	5322897	5471390	4964920	4995207	7803552	10133090	4325728	5365124	3984425
Spermine	44835	71191	194007	73481	60783	68903	129456	2875968	26110	55222	59071	60712	40413	124845	57404	74290	68461	50260	29339	32402	137150	57212	45032	27432	38549	32486
Carnosine	183882	146504	196094	139748	105346	155751	207182	117978	83788	406088	259089	262124	156196	234222	276071	255383	337292	162026	211542	310550	137616	150548	221435	135650	110161	144097
Phosphocreatine	0	60750	19984	49660	175298	314284	196376	0	240310	2941	0	2718	36032	102655	112118	68290	171019	1595	2857	2668	0	0	0	20654	4168	0
Creatine	106930100	173439400	193472100	155680700	172197000	180798500	166606000	151073200	119726500	134886300	90914740	89607140	72560840	72416510	86477990	76021940	86336280	99756960	100468900	181507600	97593300	122309100	78002920	108694600	115397100	110100600
Creatinine	990361	1624538	1695190	1615834	1167522	1693304	1545672	1070036	1037142	1418869	947833	1278219	1168537	949753	1008739	576399	847133	1331994	693276	1309601	661595	933019	741201	1376172	1220012	1006983
N-Acetyl-L-citrulline	368625	183667	198106	197486	127636	127361	110402	175867	27865	1619456	822382	757215	61504	15444	52812	51910	84698	721269	885375	720514	423274	567932	1615194	168301	149312	164420
N-Acetylornithine	824149	761694	623248	552918	403235	441331	366773	703786	270766	4364600	1424136	1748834	313598	342635	314888	428216	450217	1081446	1607820	1359812	1259258	1293805	2465940	604795	575916	489331
Guanidinoacetate	3104521	2378876	2513330	2185102	2317864	3621257	2733885	1355755	1763939	6221016	2365509	7557458	2482564	2602849	3528115	3256083	3875881	4903666	2588432	4712422	2607218	2288819	2386121	2157472	2257150	3331146
Pantetheine	67491	77862	31077	33595	25288	24099	13132	85624	11404	427311	120720	149191	7618	24041	21294	17630	9727	200987	252979	213717	129852	125673	245572	41397	17053	19400
Pantetheine 4--phosphate	24702	34443	20565	20551	40693	21529	6657	16950	10017	33786	17404	19181	5053	5980	28771	14550	10091	29771	33014	41258	14803	22003	30805	14336	10144	14382
D-4--Phosphopantothenate	3497	4150	2255	1131	2350	3503	1236	1274	2040	10696	11465	2682	1750	1713	7992	6827	3122	10292	6527	7554	1961	1966	11918	6241	2162	1446
Hypotaurine	390312	737933	565292	442214	678008	673174	518847	277718	504295	294011	191230	233441	59852	140376	329994	510403	177107	204218	251294	409161	184198	278214	159623	337137	234046	349620
(R)-S-Lactoylglutathione	9403	12410	18977	11606	10052	10174	7654	3633	7618	16732	13384	24331	12045	25221	24606	23611	14261	3028	6224	14629	11095	9007	9662	11185	11913	12273
L-Methionine S-oxide	112924	18641	41921	62480	23167	97768	40031	18032	88907	93243	137391	125723	118013	46973	62888	55583	27436	81810	100260	122621	26401	62813	43525	51826	15840	42036
3-Methyldioxyindole	1152425	1252399	2319740	1281040	1108391	1425740	1177980	700789	552509	1189007	1139774	660985	650262	765236	955139	545997	860883	811100	881634	1255920	1070376	802136	1293368	749217	1104751	750216
Indole	399818	428955	765135	442510	424530	475321	395822	276464	210692	433295	387649	260309	243887	260131	328539	205676	316719	295586	330549	426139	394174	298764	480689	264289	384877	254367
Indole-3-acetaldehyde	4644602	23303860	11693400	16263470	13217890	28238140	17617550	16819350	19822850	4068714	3816171	1536353	1018749	1283228	7321992	1932198	5142356	5273722	1450295	1689685	4516926	5448964	1321731	8452920	11983420	5117261
Indole-3-acetate	70656	134583	257857	84408	102868	90585	93456	35923	92841	50874	78873	49070	44635	53573	51324	34351	51249	35483	50527	46653	78800	71147	75196	57304	96460	74764
Indolepyruvate	7266	11052	35552	10772	29323	16967	4122	32836	6633	29103	24876	15078	11900	9917	14167	6101	14029	35583	8374	15441	5857	43519	31406	12065	9435	11590
Indoxyl	28874	56279	49942	32852	52729	51766	33186	61892	52722	24380	20698	17153	35559	20165	24918	23334	20289	64945	21511	20072	52676	29121	16211	64155	25035	83950
6-Hydroxykynurenic acid	30614	124253	544838	153578	133529	32470	32447	441560	118632	151932	173892	152693	189389	23212	14260	26935	29345	604891	259048	355948	108244	174150	280617	90070	54573	47442
N-formyl kynurenine	4525	78004	27908	10279	8003	49546	4631	13093	1054	468369	139242	122970	29870	8649	2687	1751	3999	165678	172888	67310	195268	166020	413416	52849	107750	37675
Anthranilate	814449	462723	272339	290615	320449	361048	335811	296476	243202	794597	504239	668953	868257	528783	523848	464061	456252	1006632	949036	1212834	733792	679662	1171670	711316	452691	896856
Picolinic acid	1468366	781442	1291027	2598110	868298	1557825	2290057	3474374	1881748	1254296	706558	1692218	707774	918649	508853	1399395	595608	1144349	639869	520566	497005	1161272	513618	794243	627175	716188
g-Oxalo-crotonate	682686	1568765	2818549	1500070	2100811	1068132	731341	15456670	718772	1269948	905234	658492	945401	366176	1321059	669063	836645	3088888	1654662	1337423	794311	1536528	1868125	860340	1140264	436719
8-Methoxykynurenate	118284	16970	44387	15169	13074	14805	4623	20909	7554	113209	277389	181266	228352	341495	242611	249880	204870	143868	135168	72026	176553	89061	202872	120655	169116	141249
L-Adrenaline	364990	454501	835096	621051	604708	438061	534799	1016000	279349	287098	384410	285177	687687	386956	560817	394286	476968	582303	478001	335853	453211	535730	457591	411156	582943	352439
Dopamine	140004	144203	168780	110767	80109	151067	53495	173433	100225	296769	69652	89299	38097	21612	42777	105091	31973	137975	69490	287447	212366	175592	100993	165339	102117	115205
Serotonin	774600	3867273	1934456	2560319	2184009	5010873	2777301	2898630	3164731	809369	527316	341413	207928	193637	1249704	380609	744203	713101	317170	311110	785103	953455	350542	2012703	1909173	961170
Ectoine	25313	27042	24704	20133	24289	13269	28292	87862	62540	35135	19990	36962	30992	39730	18101	21675	22247	26044	24894	31665	28717	26128	21041	32820	22015	23709
N-Methylethanolamine phosphate	9085606	3071319	5773892	3711273	2585429	4200454	4445710	2851480	2624562	6435734	6491968	9643753	11181240	15672780	7641590	11172010	11661580	10643870	12113710	7305066	12407600	6666278	11216760	8603406	11328820	7535354
Sphingosine	2728883	4739988	6692346	5867986	4859922	4727186	5885052	10622260	2934957	2949725	2617752	2329918	2429061	2778308	2075871	2124122	3149927	2488172	2480485	8617368	2716164	4390342	2420796	2090904	3791069	3818889
Acetylcholine	5537906	3590191	3252526	2661032	3101495	3627066	2851580	1986594	1716605	5951100	6408510	6300648	5288104	5707802	7025922	6247340	6376332	5288828	7470978	6750538	6996852	3965788	5564236	4837474	4269852	3966439
CDP-choline	259894	195751	161234	266924	214644	245114	255762	46584	275153	253850	171651	188953	124895	188409	72208	147206	187233	168204	163548	241816	253791	193253	139087	117005	204704	272196
Choline	119121900	156564700	150956100	138134100	167668900	134970500	115635100	169337900	90913660	216678200	117223600	147689400	112513000	108049600	170533700	153178700	133182400	197293500	134167400	145111500	112149700	135521500	161431600	116950500	126191300	114199000
L-Carnitine	94414680	92717980	118374400	87966330	109443900	106475800	107125800	77069290	68932480	123130400	92447420	73610600	79709320	65717980	108677000	86550860	76689000	110148800	109127100	94753850	92842300	102492900	103568200	79712930	81454820	58267640
propionyl-carnitine (acyl-C3)	5305596	6809456	6096398	12547050	6673092	7372708	7412112	3808197	5617660	6188850	6440606	5345712	9025226	8667854	6821530	10981900	9555187	7363224	6682344	7184828	8495404	4694482	4546024	9254341	8484021	11454820
butanoyl-l-carnitine (acyl-C4)	4196080	6861530	8056290	16688540	4378924	8906180	6268970	7586172	4359444	3912444	6042536	10006470	6431220	13317340	6660378	14912790	8242714	3714274	5883224	5500748	8597021	3917812	3472042	12199410	12450910	21567610
acyl-C4-OH (Hydroxybutyrylcarnitine)	6982708	10125190	8419085	10878890	7930936	6210984	8443544	4593198	5109658	9183539	6293542	9002458	6210030	7625858	6602506	10045320	9338418	10273120	10781930	8598197	13524710	8942461	9170645	11605180	13003180	13077560
acyl-C4-DC	319237	140468	135442	125045	83756	178776	185452	585105	98873	298782	603884	421775	520099	777447	352137	507786	434541	462067	451842	321648	596207	280614	643976	388895	348997	206573
acyl-C5:1 (Tiglylcarnitine)	84447	124381	137023	123980	66618	91074	126739	70112	40180	49847	45325	43065	56646	79750	55616	50898	47226	77623	73984	82747	106213	62051	63004	67303	84082	83392
acyl-C5-OH (hydroxyisovalerylcarnitine)	1244798	1421940	1172681	1092533	1176404	1201427	957917	970376	773843	1262971	1093547	717330	943911	702696	1358971	1149592	1007655	1169539	1389242	1161516	1300018	1212258	1534494	1083177	977842	1318754
hexanoyl-L-carnitine (acyl-C6)	3505972	3965852	5299112	6061612	3541769	4288720	3193329	2007284	1622168	1536450	3110359	8538663	6300986	8363950	4296535	10251070	9811806	3232037	5303789	3160122	7725650	2991757	2358525	5292190	8905829	6180768
acyl-C6-DC	8807	4949	3829	10778	3170	9499	5222	14066	3449	23358	6179	6366	8138	7413	7241	4420	3144	12421	14844	4779	3408	5776	7800	3798	6520	3260
L-octanoylcarnitine (acyl-C8)	1215979	956586	1527740	1412667	988523	1238688	1376375	371413	650046	277923	901852	2275672	3042866	4311596	2069401	4589168	4256586	567244	580548	706600	3843069	1044072	426553	3086751	4342720	2374395
octenoyl-l-carnitine (acyl-C8:1)	439616	775656	954883	850749	653359	622441	765666	615795	407264	251935	294319	393418	368104	620742	416346	581971	602678	379672	397577	308183	512176	306657	332036	439037	682903	540617
O-Decenoyl-L-carnitine (acyl-C10:1)	158180	430652	1161802	410678	412617	610797	449430	1707155	392261	68601	124046	298949	548559	659037	156599	441404	1001583	173474	117109	121760	459143	141394	86061	503336	587001	302133
O-dodecanoyl-carnitine (acyl-C12)	331577	558114	737039	739779	594661	455109	817400	274789	542754	214426	529741	1779588	1500008	2457108	574023	1439099	1585624	184429	188608	540546	1782510	511003	154301	817870	1715739	1116719
O-dodecenoyl-carnitine (acyl-C12:1)	60042	143945	166883	176663	132039	157983	195642	405013	117783	78915	139625	458049	507367	1038028	174129	659715	526767	3371559	82768	104051	553181	128289	96612	284152	499834	292465
O-tetradecanoyl-L-carnitine (acyl-C14)	1088765	2142199	3269868	2171408	2234155	2517422	2681262	1588441	1713547	1206061	2159765	4164405	4011569	6113424	1656846	3850188	4543696	996250	1158768	1680213	3989008	1703531	925773	1907611	4427422	2740398
Tetradecenoyl Carnitine (acyl-C14:1)	190168	367336	671726	538088	522425	610997	640950	128202	466281	138703	355980	1049670	1281507	2749942	375174	1179578	1685530	7578050	79270	205966	1210805	292658	36736	771713	1534974	742810
L-Palmitoylcarnitine (acyl-C16)	8171910	10961850	19133500	10439780	9993627	10201090	13719400	14095700	7842392	10747590	13996940	12827090	17126540	19579300	12683000	19015550	19244300	6135690	9101048	14202630	13332660	13403770	10594190	10826900	22319750	16307820
Hexadecenoyl-carnitine (acyl-C16:1)	652003	889976	2394396	1766345	1158455	1145616	2093412	676895	934505	679324	1474848	2323320	2997902	5948818	1254190	3581836	4406904	289542	385848	1004477	2678824	1353905	248979	2376135	5082014	2334674
Octadecanoyl-L-carnitine (acyl-C18)	3065321	3027862	4049824	2620000	2910029	2739535	2770735	2135726	2112202	2764842	3184471	2121979	3015035	3289744	2918868	2855261	3962135	1829712	2161348	4875112	3032096	3153924	3655495	2219819	4221698	2923469
O-octadecenoyl-L-carnitine (acyl-C18:1)	4248862	5341834	9140129	5245960	3275448	5132048	8387878	4221195	3717512	4483612	5570229	7165362	8221464	13388220	5403415	9511283	13262700	2421921	3128876	8162058	6702184	6989138	2705955	6880176	12380820	7057408
acyl-C18:2 (Linoleoyl-CoA)	1963931	2642375	4599102	3041746	1596571	3788856	5360962	1607430	1972302	2231194	4652448	5972602	11542980	12500340	3269491	6456718	9112079	1408655	1314907	4095811	5549766	3658972	825341	5350301	7856144	5991070
acyl-C18:2-OH	412966	479698	552390	416603	261034	311044	357167	368913	122710	595058	578129	767520	808158	978276	166118	322359	739158	496803	927196	835645	525286	385051	380765	338558	411107	454130
acyl-C20:4	2435589	3395139	4925857	2882076	3564150	4561283	4486974	817979	2696508	1302695	1840662	735040	1523208	1134433	1066736	1931802	4436862	1713839	519092	3820232	1675632	2486044	1149015	2117370	2343163	1376373
Biliverdin	54675	33552	31518	33642	18960	49921	24619	15934	14440	41574	77870	36303	73313	42236	77392	54490	102856	19346	19579	44895	44236	15310	36451	28079	29381	23269
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
L-alanine	C00041	90.0548	0.64
L-arginine	C00062	175.1189	0.62
L-asparagine	C00152	133.0605	0.64
L-cysteine	C00097	122.0269	0.65
L-glutamate	C00025	148.0604	0.64
L-glutamine	C00064	147.0763	0.65
glycine	C00037	76.0392	0.64
L-histidine	C00135	156.0768	0.59
L-leucine	C00123	132.1017	0.66
L-lysine	C00047	147.1127	0.59
L-methionine	C00073	150.0582	0.66
L-phenylalanine	C00079	166.0861	0.69
L-proline	C00148	116.0704	0.66
L-serine	C00065	106.0498	0.64
L-threonine	C00188	120.0654	0.64
L-tryptophan	C00078	205.0970	1.74
L-tyrosine	C00082	182.0810	0.66
L-valine	C00183	118.0860	0.66
AMP	C00020	348.0698	0.66
dAMP	C00360	332.0766	0.67
Adenosine	C00212	268.1035	0.66
Adenine	C00147	136.0616	0.66
Guanosine	C00387	284.0980	0.66
Guanine	C00242	152.0565	0.66
CDP	C00112	404.0199	0.72
Cytosine	C00380	112.0503	0.67
Thymine	C00178	127.0501	0.73
Inosine	C00294	269.0873	0.66
Hypoxanthine	C00262	137.0458	0.66
Allantoate	C00499	177.0609	0.60
5-Hydroxyisourate	C11821	185.0320	0.64
2',3'-Cyclic CMP	C02354	306.0483	0.67
Pyridoxal	C00250	168.0654	0.67
Pyridoxamine 5'-phosphate	C00647	249.0612	1.12
Nicotinamide	C00153	123.0551	0.66
Adenylosuccinic acid	C03794	464.0804	1.67
5-Phosphoribosylamine	C03090	230.0440	0.67
Flavin mononucleotide	C00061	457.1112	1.75
NADP+	C00006	744.0820	1.00
NAD+	C00003	664.1148	0.83
6-Phospho-D-gluconate	C00345	277.0315	0.66
Glutathione	C00051	308.0903	0.66
5-Oxoproline	C01879	130.0498	0.64
S-Glutathionyl-L-cysteine	C05526	427.0918	0.64
Cys-Gly	C01419	179.0481	0.66
gamma-L-Glutamyl-L-cysteine	C00669	251.0691	0.66
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0300	0.67
gamma-L-Glutamyl-D-alanine	C03738	219.0974	0.66
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1130	0.67
gamma-L-Glutamylputrescine	C15699	218.1495	0.58
(5-L-Glutamyl)-L-glutamine	C05283	276.1181	0.66
Dimethylglycine	C01026	104.0704	0.65
Phosphoserine	C02532	186.0162	0.64
S-Adenosyl-L-homocysteine	C00021	385.1283	0.66
S-Adenosyl-L-methionine	C00019	399.1440	0.63
5-10-Methenyltetrahydrofolate	C00445	457.1675	0.66
10-Formyldihydrofolate	C03204	472.1566	1.72
Ornithine	C01602	133.0971	0.60
L-Citrulline	C00327	176.1027	0.66
Putrescine	C00134	89.1073	0.59
Spermidine	C00315	146.1651	0.59
Spermine	C00750	203.2227	0.58
Carnosine	C00386	227.1136	0.59
Phosphocreatine	C02305	212.0423	0.76
Creatine	C00300	132.0767	0.65
Creatinine	C00791	114.0660	0.64
N-Acetyl-L-citrulline	C15532	218.1133	0.64
N-Acetylornithine	C00437	175.1075	0.66
Guanidinoacetate	C00581	118.0611	0.64
Pantetheine	C00831	279.1343	1.08
Pantetheine 4--phosphate	C01134	359.1032	1.70
D-4--Phosphopantothenate	C03492	300.0839	0.99
Hypotaurine	C00519	110.0269	0.65
(R)-S-Lactoylglutathione	C03451	380.1113	0.97
L-Methionine S-oxide	C02989	166.0524	0.67
3-Methyldioxyindole	C05834	146.0599	1.75
Indole	C00463	118.0650	1.75
Indole-3-acetaldehyde	C00637	160.0755	0.66
Indole-3-acetate	C00954	176.0722	1.75
Indolepyruvate	C00331	204.0630	0.73
Indoxyl	C05658	134.0600	1.86
6-Hydroxykynurenic acid	C08480	206.0468	0.67
N-formyl kynurenine	C02700	237.0891	0.75
Anthranilate	C00108	138.0547	0.65
Picolinic acid	C10164	124.0405	0.58
g-Oxalo-crotonate	C03453	159.0276	0.66
8-Methoxykynurenate	C05830	220.0596	1.48
L-Adrenaline	C00788	184.0943	0.63
Dopamine	C03758	154.0860	0.65
Serotonin	C00780	177.1015	0.73
Ectoine	C06231	143.0815	0.67
N-Methylethanolamine phosphate	C01210	156.0420	0.63
Sphingosine	C00319	300.2891	2.04
Acetylcholine	C01996	146.1175	0.65
CDP-choline	C00307	489.1136	0.64
Choline	C00114	104.1069	0.63
L-Carnitine	C00318	162.1123	0.64
propionyl-carnitine (acyl-C3)	C03017	218.1385	0.66
butanoyl-l-carnitine (acyl-C4)	C02862	232.1541	1.07
acyl-C4-OH (Hydroxybutyrylcarnitine)	HMDB13127	248.1486	0.66
acyl-C4-DC	HMDB13133	262.1284	0.66
acyl-C5:1 (Tiglylcarnitine)	HMDB02366	244.1541	1.76
acyl-C5-OH (hydroxyisovalerylcarnitine)	ac107	262.1642	0.67
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.1854	1.81
acyl-C6-DC	ac109	290.1593	1.12
L-octanoylcarnitine (acyl-C8)	C02838	288.2164	1.86
octenoyl-l-carnitine (acyl-C8:1)	ac111	286.2009	1.84
O-Decenoyl-L-carnitine (acyl-C10:1)	CID57357170	314.2319	1.89
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.2792	1.98
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	342.2636	1.89
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.3104	2.04
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.2948	2.00
L-Palmitoylcarnitine (acyl-C16)	C02990	400.3417	2.11
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3261	2.06
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.3730	2.19
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.3571	2.12
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3415	2.07
acyl-C18:2-OH	ac123	440.3361	2.02
acyl-C20:4	ac125	448.3411	2.07
Biliverdin	C00500	583.2540	2.01
METABOLITES_END
#END