#METABOLOMICS WORKBENCH juliehaines_20241018_125922 DATATRACK_ID:5294 STUDY_ID:ST003525 ANALYSIS_ID:AN005789 PROJECT_ID:PR002169
VERSION             	1
CREATED_ON             	October 21, 2024, 9:21 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 and Livers from
ST:STUDY_TITLE                   	Berkeley Sickle Cell Anemia and beta-thalassemia mice
ST:STUDY_SUMMARY                 	Steady state metabolomics of liver 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           	3320	F2-96-01	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-01
SUBJECT_SAMPLE_FACTORS           	3394	F2-96-02	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-02
SUBJECT_SAMPLE_FACTORS           	3391	F2-96-03	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-03
SUBJECT_SAMPLE_FACTORS           	3395	F2-96-04	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-04
SUBJECT_SAMPLE_FACTORS           	3396	F2-96-05	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-05
SUBJECT_SAMPLE_FACTORS           	3390	F2-96-06	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-06
SUBJECT_SAMPLE_FACTORS           	3321	F2-96-07	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-07
SUBJECT_SAMPLE_FACTORS           	3357	F2-96-08	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-08
SUBJECT_SAMPLE_FACTORS           	3558	F2-96-09	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-09
SUBJECT_SAMPLE_FACTORS           	3184	F2-96-10	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-10
SUBJECT_SAMPLE_FACTORS           	3118	F2-96-11	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-11
SUBJECT_SAMPLE_FACTORS           	3190	F2-96-12	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-12
SUBJECT_SAMPLE_FACTORS           	3191	F2-96-13	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-13
SUBJECT_SAMPLE_FACTORS           	3343	F2-96-17	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-17
SUBJECT_SAMPLE_FACTORS           	3359	F2-96-18	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-18
SUBJECT_SAMPLE_FACTORS           	3383	F2-96-19	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-19
SUBJECT_SAMPLE_FACTORS           	3288	F2-96-20	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-20
SUBJECT_SAMPLE_FACTORS           	3021	F2-96-21	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-21
SUBJECT_SAMPLE_FACTORS           	3157	F2-96-22	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-22
SUBJECT_SAMPLE_FACTORS           	3113	F2-96-23	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-23
SUBJECT_SAMPLE_FACTORS           	3223	F2-96-24	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-24
SUBJECT_SAMPLE_FACTORS           	2970	F2-96-25	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-25
SUBJECT_SAMPLE_FACTORS           	3135	F2-96-26	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-26
SUBJECT_SAMPLE_FACTORS           	3095	F2-96-27	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-27
SUBJECT_SAMPLE_FACTORS           	3111	F2-96-28	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-28
SUBJECT_SAMPLE_FACTORS           	3112	F2-96-29	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-29
SUBJECT_SAMPLE_FACTORS           	3036	F2-96-30	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-30
#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                   	Liver
#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	F2-96-01	F2-96-02	F2-96-03	F2-96-04	F2-96-05	F2-96-06	F2-96-07	F2-96-08	F2-96-09	F2-96-10	F2-96-11	F2-96-12	F2-96-13	F2-96-17	F2-96-18	F2-96-19	F2-96-20	F2-96-21	F2-96-22	F2-96-23	F2-96-24	F2-96-25	F2-96-26	F2-96-27	F2-96-28	F2-96-29	F2-96-30
Factors	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver
L-alanine	34554440	42930780	33838870	46557570	81445440	80852940	44388950	29021070	72553770	109257900	106224700	65609800	63526940	34794560	49210470	44552240	61996390	103548700	54129620	25895260	58188210	138633200	66026860	85015420	88260920	122454600	60556240
L-arginine	1364569	777418	747406	503232	537812	497010	409934	288144	206339	2021417	1400887	839673	480588	1341335	1771255	811326	468336	633371	376423	489393	678388	524434	333555	540663	520556	620722	263241
L-asparagine	1324460	1009193	682939	740391	917330	828883	627492	301373	335814	1747912	1418826	1206224	1272801	1237798	1498859	1146398	806671	820234	453734	682721	1305028	1529597	1259705	1840046	867286	1053513	344818
L-cysteine	1281832	834294	1062003	774363	661980	1536520	912777	708389	719851	3934168	2254640	748133	1872308	1469928	3025996	2705678	1737616	1674450	901182	908978	1523481	258758	740276	1499443	2316453	1981040	905523
L-glutamate	13602250	11040360	7464768	10529560	14448320	11776700	8369556	12661440	32406590	30686740	25496820	19916540	25825130	14083200	21493480	19434900	21173520	17840470	20406650	17240960	24396730	26840170	10913540	29011870	20937950	17713600	16439880
L-glutamine	31591380	21683150	19847400	11755020	19587770	37182880	12436460	9212469	24337200	81092160	47370400	48210290	43895890	28150560	43733460	33534790	56421280	28636580	17254480	22445030	32601800	38900530	17432810	31393070	29561850	30008920	14233720
glycine	1897482	2129281	1806365	1352158	2013706	2915985	1191820	1097465	2193485	4505530	4834138	3182606	2818119	2237685	2720179	2738028	2982143	2295586	1514316	1668158	2763837	2594817	3786052	3307927	3126761	2684164	1644398
L-histidine	6110334	5556926	6068264	5544242	8019432	10976020	5051378	3395314	6830134	12368390	10421790	9447304	8160020	6791110	8593550	7709504	7470240	7343008	4515708	5490880	8378646	9238027	5329632	7745874	8296542	9936364	5138578
L-leucine	79156430	68102470	50423470	47727610	84641500	69071080	43552920	26123280	35400240	124736100	117093800	91067300	89033580	98679590	125475800	104436800	64838200	82546890	45918290	43000930	78420800	85085820	28866580	80947980	79031020	111117900	36309420
L-lysine	9479057	8289660	7372998	11144240	13057080	10922700	7311708	5529734	10599000	17827290	14682410	13865840	8998615	10105080	13224100	9816295	7609426	16120100	6126548	6336542	11306810	22471080	8633467	14911970	14055880	17765340	5006554
L-methionine	12704710	12225550	7422964	5573680	9855245	5792162	4790513	2756912	4172919	12945510	13321060	13831280	11403510	17429690	19360120	12358600	6286058	6737410	5582514	5812774	11171920	8146100	2441346	10036980	4383831	8352660	4271940
L-phenylalanine	13412810	10593140	7530404	6941186	9132283	8894000	6108362	3722281	5165528	18208100	16599040	12706110	13422430	12163440	18178840	15081460	7111474	9778341	5342532	4852476	9949967	8263866	4454972	8333526	7984518	11459040	5075573
L-proline	25422030	31911050	18242740	24192440	36865710	43262520	24715030	12552570	21376880	65643640	63488140	49572920	54388880	34980260	45677940	48079420	39172090	50178440	27609230	23202780	38661530	53682210	29429010	65320260	47017660	53922000	19636210
L-serine	2206104	2089847	1355212	1061330	1692386	901103	961308	691872	839499	1449495	1606942	2116677	1600168	2466834	1489079	1461943	1243164	1384920	764858	805529	1580598	1697772	735310	1307286	1080256	1536961	740230
L-threonine	4920548	4566758	3303021	3063224	4169504	4332518	3331533	1727926	1841698	9198047	8243454	7073100	5951012	6447112	6475430	5142056	5271708	4279948	2249496	2941402	5532064	4951084	2216000	6805968	4715777	5840496	1964321
L-tryptophan	9782685	6187678	6210414	5748714	6329978	9579869	5781512	3144263	3852316	10697050	8862165	7753594	8244170	7568558	8753084	9983187	6931764	9276478	4816236	7388916	8362612	8605025	4864432	8777007	5515490	7807300	4186811
L-tyrosine	11862290	9343441	7444058	5061624	8648776	7679998	4932760	3610281	4335846	15636510	13699420	11493430	11843180	11849650	15463150	11179990	4700824	8830728	5926554	5351016	10148030	9261922	3126372	9263724	7488780	11019340	4888336
L-valine	269960000	283531100	107847600	150041700	183066900	221968800	139268600	75837180	136211500	320924000	280602300	327060000	353421700	310083100	237729000	389213900	429114700	609976900	206840900	128227500	200008400	246678000	158662100	183535600	206257900	170088400	141174300
AMP	7125364	16428340	29720840	33833570	34092490	56532080	14824400	35643730	52892360	24640300	27564500	21771320	21788700	17136720	19245260	22698480	33911280	43473630	17529810	31628100	30859050	38151760	29302060	26172830	37422730	38874930	47110190
dAMP	237288	263497	254009	227488	268304	94114	251154	323046	201949	170197	204616	198809	258043	233157	199680	281283	177195	185165	291441	301142	152427	147814	252311	209802	221494	172885	357564
Adenosine	2686270	3861779	4536164	3268413	4442718	6279730	2845243	1866855	4625720	9055036	11630450	14132010	6494294	5065720	8212720	4914966	12427210	10250340	5649894	7841380	12505220	13278330	11152700	9820428	8361042	11628280	10799490
Adenine	1728260	2862743	4391376	4310978	4896624	8483835	3684722	3105036	6227420	4817488	5632904	5367056	3792318	3899248	3607677	3867538	7179416	6826716	3946974	5023862	6659608	5698732	5857064	5529948	5454380	6832132	7138496
Guanosine	891832	663493	513929	384376	526819	375561	527835	164143	243954	651890	511261	1256354	723126	729865	949589	663094	382700	896049	479684	452781	1288588	621708	508250	1128926	790480	714282	711854
Guanine	897477	629027	480019	391658	487975	541697	524517	286602	494749	933844	740000	1057786	673738	878476	809205	591118	924253	969181	554479	516065	1416848	768116	695594	1053750	1018842	922268	844035
CDP	5464	2116	2856	11953	2616	9350	1211	7598	50524	35786	8094	20044	36196	22859	9060	8378	6995	6779	55256	37127	9024	38120	106793	14473	55596	17820	43271
Cytosine	107998	84250	89015	47074	98224	35943	79410	109307	122607	838299	907695	1373794	514909	1062285	831576	2287369	1127448	247230	243705	163071	292501	236434	293691	377914	299298	307911	267690
Thymine	26273	80704	46686	33244	74708	62503	16934	53293	128932	104802	107326	129837	45061	48007	147228	76963	137920	134056	81676	79456	54965	90039	63717	107777	61993	80258	36850
Inosine	12628780	11229580	10084590	5498784	7539268	4138219	11592280	3075758	1129786	7382746	6757314	9022562	5209474	9797055	10617420	9219807	3180620	4273260	8487939	5650818	8565622	5397270	4059715	6493808	4060966	5022098	3803867
Hypoxanthine	137284800	107327600	84341830	54104290	74465560	40608390	95726870	33638440	14370980	64981200	57172920	79434460	52395290	85997160	111566300	103195200	28850980	45124260	77288230	49527790	86281640	53624700	40279230	59351120	41312870	51666380	41621470
Allantoate	1056878	1070265	538867	725595	808097	454988	507057	445724	441826	494533	477782	577646	560338	832650	819341	565995	384521	557618	390160	641955	422195	438096	312278	957957	513212	678972	410190
5-Hydroxyisourate	3700115	2020587	1855248	984443	2645495	7484116	931083	893201	3984542	14163210	9965491	7958894	8581248	4135312	5437424	4887750	11765600	6175488	2103035	2591516	5427417	8017786	3347724	5625862	5598526	5110906	2041304
2',3'-Cyclic CMP	8108	36499	6169	0	45421	9953	42379	16000	13633	49026	23947	69798	28861	52524	35935	22959	20032	7793	48043	42316	38848	39726	13539	51999	19533	31493	35847
Pyridoxal	45927	23349	15838	24567	33160	22412	16338	31970	16097	48552	31943	67241	26468	23130	36502	33110	19012	37541	43368	62057	21409	24737	27646	95209	29654	14771	23688
Pyridoxamine 5'-phosphate	106099	156083	167769	113056	85459	257802	112674	137383	151578	148088	168067	99972	85239	120923	145905	130753	142406	137785	123027	143370	183622	205747	122419	181710	176189	135413	132082
Nicotinamide	91757340	107184400	134314400	76634230	127281600	89438500	68983380	39975280	84676410	83649460	113557900	107991500	78808520	110627700	147005400	99227050	70025590	76131460	62092310	56390390	102872500	87889660	49451040	78818210	82496860	105884600	53647900
Adenylosuccinic acid	81681	162318	49846	115006	207676	58614	29909	59103	109836	14880	49879	74066	32376	43137	28424	15090	35714	43334	9289	27650	70020	87057	3262	12577	18898	7915	15342
5-Phosphoribosylamine	7524	27425	43481	15894	28340	20227	17176	21917	24137	44407	3924	30054	80564	16028	20588	14353	20542	57310	43865	6777	63211	78765	76594	31108	36026	45502	18910
Flavin mononucleotide	157004	98209	122715	137794	120126	205495	148881	116032	127056	198914	183902	148904	149199	185113	182916	175898	272671	174726	228737	223297	196679	198586	191107	156801	190149	157731	169022
NADP+	6629	13339	30435	59006	47152	116314	32723	57949	100367	36424	48060	23697	10329	21877	20673	65179	84303	64302	37550	60877	26897	66348	26838	25949	64670	27250	47833
NAD+	25167	114183	418571	502044	575425	2035033	415104	645377	1270892	680174	1154614	342534	69526	250493	261076	1225006	1430130	1179390	805555	1268835	814699	1142766	944842	514361	1248896	532117	1328686
6-Phospho-D-gluconate	348719	268745	308077	335439	404266	725419	292608	196321	491794	1530110	1164161	836068	785139	545689	444567	621404	897749	886311	364409	294818	560010	541550	497478	609799	521557	456043	453032
Glutathione	206219600	203846600	273904900	124295400	261869600	465674300	117691400	153504600	337041200	329486900	399616300	302860500	322714900	262252300	352258300	404032300	450672500	280176600	137398100	162973700	318316800	283447200	220683100	187741400	384547100	287010900	300907700
5-Oxoproline	24009730	15260070	14330780	9800376	15824080	26166310	9866975	8705990	23933050	55188440	36135660	34014840	33403430	21232300	31437480	26350750	39989290	21412430	15075410	17065110	25384200	31168420	13373820	24622340	23147520	22360460	12577420
S-Glutathionyl-L-cysteine	164686	192198	255134	170297	110453	154099	147222	74041	107767	229362	184115	159957	165093	141301	171718	110265	170590	153565	168160	168820	202708	167476	249109	293097	175581	282244	115997
Cys-Gly	1848182	2244244	3034280	1805861	2692890	5167184	1270412	1550814	3752841	4033655	4470684	2647613	3358173	3114108	4050390	4288800	5386492	3316176	1355706	1806167	3624679	3233641	2431094	2165581	4714276	3133022	3415256
gamma-L-Glutamyl-L-cysteine	588787	597452	578728	668894	789336	1528084	358008	1028446	1618253	3235017	2468866	1335894	1519369	1329165	2783581	2591167	2221622	1756044	809109	1728094	1812566	1788114	824945	1769435	2306421	2170217	1749180
gamma-Glutamyl-Se-methylselenocysteine	322147	337471	345281	308297	322627	262870	327583	250272	169608	98677	268343	149132	122984	220217	157019	206212	226129	259389	129598	225985	128958	219870	174375	246572	161532	166851	175840
gamma-L-Glutamyl-D-alanine	289242	140238	185652	150637	152579	174156	111316	256578	256449	563870	513831	374727	331647	385100	582695	301977	336516	216234	226785	177047	189146	214740	88100	218338	234715	255146	417574
gamma-Glutamyl-gamma-aminobutyrate	366151	259361	288847	130742	143842	353783	140438	138474	310221	1009007	1006575	374681	581618	378268	1015054	639973	583719	391759	310407	313366	267885	299213	219547	466901	320035	329499	299852
gamma-L-Glutamylputrescine	2045316	1353712	1850006	987757	1264174	1209844	966736	420937	555764	3337227	3119979	2058862	1378285	2540405	4357344	1298186	1254990	897501	593102	1033648	1700667	1236352	451619	1237590	912858	1576790	444712
(5-L-Glutamyl)-L-glutamine	232592	122311	83625	30216	104557	71633	45725	79108	30110	314755	246144	227860	224407	158553	365608	196913	94509	149462	107309	99346	130905	97114	35328	139063	109951	112485	151808
Dimethylglycine	2964434	2808446	1954728	2254760	2670651	5438442	1955101	1339362	3250784	10565600	8870331	8228280	7133036	3702393	7077474	4407184	8139594	10928860	3681798	2636068	7142258	8693515	3013473	9217971	4929506	6305998	3314852
Phosphoserine	179416	138715	80736	134952	210327	215685	81753	104914	526921	444235	436726	267445	491063	165156	244215	267525	426123	444003	319838	223480	395301	589862	268027	516951	469933	235332	257485
S-Adenosyl-L-homocysteine	1393566	1563476	2081124	2422573	3228339	5281856	1503336	823899	1787307	2659243	3137097	1714301	1135700	2101992	4209450	2464073	2017810	1558615	1711736	2037055	2533049	2503920	1471334	2200402	1855061	3390766	1649882
S-Adenosyl-L-methionine	567457	457908	412893	579351	590734	1095179	264589	323166	803077	938239	695883	614412	682778	771600	410072	703775	775086	1060188	585242	443429	671240	855598	495060	471688	791065	559738	554426
5-10-Methenyltetrahydrofolate	22447	90432	64052	43331	40920	82867	24896	71943	171388	107006	140590	9565	8351	19475	178469	103309	47654	29313	56031	95126	131624	32379	156663	17058	229382	192571	204026
10-Formyldihydrofolate	14686	18619	12929	11389	14780	2902	10596	4607	4093	40352	26821	56895	29520	31753	47703	13466	14258	2818	5263	6205	11921	7965	6588	6613	9369	14241	9372
Ornithine	2609705	2347253	1407979	1534408	1970032	2339624	880775	885942	1431480	2815638	2217170	2429772	2241231	2499103	2838664	2431575	1501704	2402933	720111	1096827	2164245	2556690	992154	2750834	2237001	2700501	813255
L-Citrulline	709784	628342	1289894	440910	846817	1389934	744101	662732	864946	985314	1042687	699746	720127	492586	1103622	747166	547695	526735	932615	641647	714817	859221	613526	447623	752879	515800	555583
Putrescine	137890	72484	121410	92581	68637	110529	68409	101580	79288	253830	168904	250244	457668	187323	207642	201573	201846	261558	106538	126538	384202	298503	232077	525610	193188	143632	98276
Spermidine	5578590	3077919	5892604	5247710	4060087	6462962	3671078	7114412	8463251	9951965	6626910	9359871	14819340	8101672	7108490	9037755	9605484	10183110	13716740	8347308	10823460	19453280	20616330	16639860	7060814	7008884	7787402
Spermine	77720	49513	40001	54769	38262	22659	36280	34591	30992	150756	110898	60476	79918	41323	41599	48903	81924	88552	117188	51231	62691	9098613	1615906	143597	30375	43065	52416
D-Glucosamine	43469	125266	144137	40209	81997	110945	102049	22794	16088	151304	70135	18185	30238	37046	148509	29213	43932	41742	41723	32473	21652	18925	21646	16407	20430	110275	19596
Carnosine	216541	122660	146529	77202	86629	69035	56017	41020	33905	317197	251464	342248	179093	282883	371365	114554	116673	76148	48732	72503	136329	118049	33419	71393	97009	110758	41352
Phosphocreatine	1978	4022	6989	7371	6029	28722	4761	13207	42296	5825	2245	0	7462	1650	1766	7487	36373	0	25314	5945	2158	9317	24107	3005	16494	0	30937
Creatine	37041680	43792130	34925170	33875580	37096830	48564720	24564850	28395650	47741180	83298620	59037480	58396450	78303530	44459160	63031760	68969800	63963990	72683810	56295710	40802040	65315280	78483080	49053960	58427730	64171650	54675720	40479160
Creatinine	511932	459148	359455	522955	511329	379960	688278	748966	874459	977292	560574	749737	786441	442571	824594	502698	558914	839991	882339	350039	737259	625705	543440	514331	750634	915605	796073
N-Acetyl-L-citrulline	986964	413775	983838	250155	339345	777803	377416	152287	251486	2130032	1671303	510984	376594	597448	2131994	707256	378478	232355	269610	519306	645439	653212	173335	462353	400561	569401	202819
N-Acetylornithine	1064584	813692	670412	245756	477343	389590	248334	201074	234288	1991504	1768851	773414	604610	1206961	1537889	977683	462569	398726	307772	475981	599749	440160	147473	489219	365201	427597	173529
Guanidinoacetate	987523	469807	251231	209555	262769	425515	236002	154523	261612	5289016	4414088	5094040	1949604	2553341	3213993	3114984	3870522	1303790	876069	1859713	2074220	1374114	548624	2155822	1513120	882950	681355
Pantetheine	77734	36780	17002	20239	13605	14850	10729	18871	24154	84348	90573	30223	24144	97832	92659	22957	26024	30734	103755	44920	14289	22514	22494	36122	15829	17988	36072
Pantetheine 4--phosphate	1083936	1410126	358860	637807	515851	83233	412635	536981	133943	83915	74393	40706	45586	301519	325345	279864	80921	181657	729701	399528	203679	69123	77493	168974	26175	187169	256013
D-4--Phosphopantothenate	153860	117107	21043	35905	31955	11593	24616	23679	12768	36645	24020	14498	8301	31772	120388	66090	22033	29709	43058	31376	28919	28790	15105	76341	20185	20354	19861
Hypotaurine	365442	552818	412069	382503	721440	1245471	335083	555249	1616346	2089144	2139996	1156405	886224	1185971	951758	734227	898087	704642	987219	1933158	1493254	1691223	2424726	851506	4048671	1907562	1325540
(R)-S-Lactoylglutathione	48344	31990	65240	37376	37789	136957	21073	23942	79336	26213	60186	28868	23075	41531	80140	38045	56455	50683	27095	61598	48229	59466	36857	34197	69700	69168	33068
3-Methyldioxyindole	745057	415142	443117	404438	436481	663089	365565	187432	300882	714018	588811	571213	535117	543850	623838	757833	472998	652938	384866	1892523	558487	608360	333191	627615	383410	563282	277820
Indole	0	683735	185786	163701	203564	223229	0	0	0	253640	215011	232080	207784	218679	233943	273362	192601	255715	475123	193110	219993	228503	139787	205365	164338	212795	219843
Indole-3-acetaldehyde	413336	347666	426247	629686	227623	441500	519968	288789	365236	1492185	751225	583880	202555	1039871	442275	898924	807947	510261	769493	405639	93487	675877	462022	328547	816459	770236	983512
Indole-3-acetate	24774	14594	21288	23412	24626	46312	19334	19525	14060	47952	25036	35567	39207	49157	54081	71283	40807	56325	42887	36206	29525	12435	24980	39484	38725	47117	28961
Indolepyruvate	34597	32129	7184	55370	48126	4751	66623	38016	3458	13132	9293	12621	26039	18345	9608	26330	3911	31858	64825	29574	8986	8954	12635	26874	3470	7326	4050
Indoxyl	35117	28307	25274	52484	58993	54477	73895	285887	180393	40355	22800	32739	39103	26468	30766	32911	35565	60874	55463	27548	20812	81430	23303	14557	57469	21442	89545
6-Hydroxykynurenic acid	24504	4511	0	4970	46318	0	0	2292	703	11506	4622	4684	105369	7128	35586	3297	0	0	910	0	0	24332	0	1627	6188	0	0
kynurenine	42551	28890	40390	35870	3001	62011	69397	16287	19815	278396	70946	130382	99542	73464	209275	129923	72198	29244	51118	17572	55413	84058	19319	33155	34336	186138	17949
N-formyl kynurenine	160483	80333	100998	3761	2307	30365	15948	1160	22883	448559	253502	3576	28465	28442	127331	171353	42518	38645	24420	33869	29109	28329	5035	42338	7400	4739	5668
Anthranilate	1247731	942335	783697	739641	1451242	1979366	706371	1459544	2148864	1515299	1085046	985066	1266712	783646	1967712	840338	742708	745749	1950894	1867595	2582416	985520	1693512	2399146	2157784	963456	2605262
Picolinic acid	1995008	1595716	3216558	2050391	1700598	2578321	1452465	2286323	1827424	1859583	750423	1321554	2536849	1815832	1137858	1936363	1043293	1859231	1261523	1288534	2363518	3190519	4148003	867138	2406976	2074651	1327676
g-Oxalo-crotonate	4147913	2217635	1788572	2007861	1274067	526879	3668069	1742259	323131	598626	611591	799967	921342	1604038	1120053	1808157	326699	546467	2854128	1253216	956456	595326	759647	1043878	463314	710801	1181064
Formyl-5-hydroxy-kynurenamine	42551	28890	40390	35870	3001	62011	69397	16287	19815	278396	70946	130382	99542	73464	209275	129923	72198	29244	51118	17572	55413	84058	19319	33155	34336	186138	17949
L-Adrenaline	1797335	2237813	4304886	2844604	2919677	1586831	3393718	1513811	1439643	986828	1009164	768672	1236607	1448072	2110227	1589492	691929	1237481	1937513	2114266	1151416	1288532	1796108	1634129	1003256	1471256	1837326
Dopamine	102199	59334	123156	82877	89190	124294	21521	116446	64819	200399	81140	206450	88736	85024	157309	134668	53312	41806	81882	71363	141456	36806	150392	123845	164004	291564	220231
Serotonin	69568	29625	31060	91847	36885	40168	109026	33521	57098	423807	67872	217927	59037	203849	143351	118654	148002	116090	133247	47235	57179	119750	88695	51080	183700	91949	203611
Ectoine	42468	29690	54746	20230	58763	61556	58761	21874	69307	65880	209636	37258	41542	31200	130960	34484	17168	29168	17015	38145	98822	66573	77701	74768	61499	69328	35342
N-Methylethanolamine phosphate	10715360	10851380	6529910	5187482	7080808	16198330	4305220	2784105	7066266	23257280	25071720	16347120	20712810	14824360	12252620	19196630	30801330	31476670	7333348	4796452	9781596	14342900	8266890	7662040	13009950	10802820	7552538
Sphingosine	2553991	1795611	2188102	1804224	1726715	2598084	2592008	1587026	1823506	4478016	3604831	4060550	4391028	5250778	5013352	4849324	3433079	3016308	2937769	3655028	3974430	3631392	3486559	3607327	3157455	3281890	2744800
Acetylcholine	3165060	1959096	2260603	2052846	3443079	4031147	1726150	1272692	2982923	7637808	7542334	5949304	4311934	2847631	7591746	3674667	4801258	5844146	5121628	6824418	8373806	9996925	4228896	6261688	4706428	2867245	3341620
CDP-choline	30555	29368	97406	43954	54435	123863	33655	34078	40699	128585	130560	78780	45545	35911	119600	46247	49041	84245	14262	9924	57185	106184	72105	105615	84478	69206	27904
Choline	81649920	54899780	41019130	42750920	52756370	46499560	52847070	45022370	48402950	126828800	104030500	68030340	79792310	61559390	83324320	89678660	70632600	65207210	77689080	64625840	80971560	60445600	46114430	82896230	58352880	61758380	47115410
L-Carnitine	82553760	86676450	91728650	74181800	118656900	88830300	82994250	40105640	54487230	120128400	104026600	67288250	80795500	72757130	129762400	86201560	55972630	100856600	73611140	63662220	96951290	119181200	78254600	99707130	62684630	97762390	54335160
propionyl-carnitine (acyl-C3)	829918	1878020	4838182	14476470	16927900	20439830	5485382	5770840	7880658	10516110	22163570	5445376	9372848	5058648	15376300	14771430	12668920	20609010	6721436	8089570	26022520	25269480	9902835	8485225	9896187	9070180	12913610
butanoyl-l-carnitine (acyl-C4)	415496	533990	1270228	8230616	2215405	14537800	695869	2495451	5835526	4260664	2193416	3216511	2032613	903587	585493	2397262	7278588	13159740	2233250	2707929	4650170	11635870	5266698	1872859	14218080	5552938	10900630
acyl-C4-OH (Hydroxybutyrylcarnitine)	3036250	8597721	12158580	10056320	10805570	18646280	6115868	3960411	7377618	8239690	7843808	6968032	4515406	5239152	7391754	7489042	9669284	11442710	6709114	5806910	7541978	11795680	9804274	4490474	16490770	9900721	9128825
acyl-C4-DC	167792	243839	378183	234550	600221	615184	240583	91467	279272	274365	1530416	268227	261624	492666	232260	349538	361772	307329	199950	212685	338007	363346	240578	301940	252533	328527	190548
acyl-C5:1 (Tiglylcarnitine)	27070	28409	28324	35611	35792	51021	24414	27411	135476	43245	39961	22085	28440	25072	54980	25874	37291	48251	39652	29434	50109	63757	33315	44617	38506	47596	24748
acyl-C5-OH (hydroxyisovalerylcarnitine)	831841	1021678	1223266	917491	1653730	1365302	1030220	612677	1079317	1610802	1628146	888609	1195012	904603	1998359	1212142	1161784	1927817	840466	1350938	1334228	1985831	1116406	1765051	1139524	1201867	1381247
hexanoyl-L-carnitine (acyl-C6)	90533	59164	210303	1016123	259223	4586753	196062	316395	739109	1636902	1030039	848623	263373	149109	264270	991857	3292756	4358982	842544	792002	981138	2745890	2633788	692631	5858584	1604080	2371210
acyl-C6-DC	999720	1171849	268258	244273	457572	380317	115295	338324	900046	696311	811117	853403	946344	781026	1155512	976844	1252908	673846	237241	999665	1272220	971997	1073245	743488	799338	827908	1072152
L-octanoylcarnitine (acyl-C8)	42247	25986	84763	75116	51879	785666	35744	41774	103630	182053	136558	74057	33824	38794	48247	160763	688900	491124	252768	297911	89453	174007	489248	116534	1026674	113598	238990
octenoyl-l-carnitine (acyl-C8:1)	35057	27784	28361	34506	34044	106842	26280	20820	28139	61194	46453	46488	56373	34470	43605	59429	84066	147925	37676	63303	74924	144611	68786	66169	74493	45492	55395
O-Decenoyl-L-carnitine (acyl-C10:1)	35036	31354	52941	46123	67917	236987	26449	53341	467017	82665	65213	54230	80109	44704	44618	68223	162706	224994	116064	132427	104757	178020	164419	65326	176178	57146	83168
O-dodecanoyl-carnitine (acyl-C12)	12319	7762	15881	9967	20893	60213	20995	22500	68499	39514	61833	23904	50355	21489	11287	40484	176676	254912	57551	91323	49308	95840	186730	89662	134744	36269	78241
O-dodecenoyl-carnitine (acyl-C12:1)	79857	85093	83468	92270	64974	57319	118313	66761	65891	113649	113003	98145	308907	103039	63307	127113	116504	223263	143763	127895	65219	111718	135022	84950	81974	80039	136589
O-tetradecanoyl-L-carnitine (acyl-C14)	25443	16148	31154	35497	54007	97613	46171	50497	255685	303285	209523	79517	241398	46472	52213	178321	501390	696551	171127	206047	200968	368253	363586	442811	242998	79807	178484
Tetradecenoyl Carnitine (acyl-C14:1)	17805	14853	20582	23385	46895	46459	32109	32750	135349	48003	71030	37692	307883	25026	21333	45218	171588	389786	85664	140595	75448	146662	223842	59309	117871	66075	94122
L-Palmitoylcarnitine (acyl-C16)	251027	176485	115577	200562	241841	400161	182428	343139	1144796	2278844	1422733	780988	2296999	420719	608805	2091315	2244987	2569532	1220495	1836843	1887922	2451946	1639949	5731946	1980613	717505	1081890
Hexadecenoyl-carnitine (acyl-C16:1)	62155	37500	77753	119652	178009	220562	119855	167073	734931	251610	301961	127965	114601	89245	81043	202921	575296	982339	257681	288478	317618	486658	675793	246864	868185	273289	549655
Octadecanoyl-L-carnitine (acyl-C18)	131915	129990	64588	88138	97189	219671	87482	119306	195351	681878	465263	269241	791629	157884	286352	650009	677886	648751	276615	481638	436884	628334	486418	1530802	553116	412553	268239
O-octadecenoyl-L-carnitine (acyl-C18:1)	291237	214068	493815	485548	838363	817319	608280	446439	1707998	1249151	1076439	721337	796527	417436	438717	1277519	2033825	2543071	844611	1443721	1476163	1964143	2196878	1520306	2946029	1237669	1389757
acyl-C18:2 (Linoleoyl-CoA)	212334	303001	144086	161726	359722	260811	130859	215881	681500	686190	1115452	367949	783815	259003	411829	442769	942534	1069697	787100	775912	699588	690793	679423	607855	1186201	336177	965361
acyl-C18:2-OH	133949	204909	42549	25889	103984	34178	35911	21288	85500	172828	257839	81719	197745	82006	152750	49148	165399	114670	61120	72964	87214	142624	65261	111400	80316	46792	67015
acyl-C20:4	272301	313500	125216	123161	254664	148336	106512	88062	163199	348228	403614	167658	224826	180784	300920	267693	257690	482881	351213	154851	257180	252184	262942	362803	245473	208533	400632
Biliverdin	6478	2476	0	2419	2111	3872	0	2032	0	99939	60345	74680	63747	40175	54406	62807	44597	23716	6659	17434	28172	44772	20326	33802	44277	40580	12497
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
D-Glucosamine	C00329	180.0868	0.70
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
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
kynurenine	C00328	209.0918	0.70
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
Formyl-5-hydroxy-kynurenamine	C05647	209.0918	0.70
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