#METABOLOMICS WORKBENCH juliehaines_20240918_071021 DATATRACK_ID:5205 STUDY_ID:ST003490 ANALYSIS_ID:AN005730 PROJECT_ID:PR002140
VERSION             	1
CREATED_ON             	September 18, 2024, 7:19 pm
#PROJECT
PR:PROJECT_TITLE                 	Blocking tryptophan catabolism reduces triple-negative breast cancer invasive
PR:PROJECT_TITLE                 	capacity
PR:PROJECT_SUMMARY               	Anchorage-independent triple-negative breast cancer (TNBC) cells exhibit
PR:PROJECT_SUMMARY               	elevated levels of the tryptophan (TRP) catabolizing enzyme tryptophan
PR:PROJECT_SUMMARY               	2,3-dioxygenase 2 (TDO2) compared to the same cells grown in two-dimensional
PR:PROJECT_SUMMARY               	culture. Tracing of 13C11-TRP demonstrated that anchorage-independent culture
PR:PROJECT_SUMMARY               	and/or inflammatory cytokines that activate nuclear factor
PR:PROJECT_SUMMARY               	kappa-light-chain-enhancer of activated B (NFκB) increase TRP catabolism and
PR:PROJECT_SUMMARY               	production of downstream catabolites such as kynurenine (KYN), which activate
PR:PROJECT_SUMMARY               	the aryl hydrocarbon receptor (AhR). TDO2 expression is heterogeneous within
PR:PROJECT_SUMMARY               	TNBC cell lines. To determine the function of TDO2, both pharmacologic
PR:PROJECT_SUMMARY               	inhibition and genetic manipulation were conducted. TDO2 knockdown revealed a
PR:PROJECT_SUMMARY               	compensatory increase in indoleamine 2,3-dioxygenase 1 (IDO1), a non-homologous
PR:PROJECT_SUMMARY               	TRP catabolizing enzyme, indicating that dual inhibition of these two enzymes is
PR:PROJECT_SUMMARY               	necessary to reliably block TRP catabolism. Thus, we tested a newly developed
PR:PROJECT_SUMMARY               	TDO2/IDO1 dual inhibitor, AT-0174, and found that it effectively inhibits TNBC
PR:PROJECT_SUMMARY               	TRP catabolism. Furthermore, AT-0174 treatment or AhR inhibitor significantly
PR:PROJECT_SUMMARY               	decreased TNBC anchorage-independent survival, invasive capacity, and expression
PR:PROJECT_SUMMARY               	of mesenchymal genes and protein, while exogenous KYN increased invasion through
PR:PROJECT_SUMMARY               	AhR-mediated ZEB1 expression. Thus, dual inhibition of TDO2/IDO1 may prove
PR:PROJECT_SUMMARY               	efficacious against TNBC progression.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Jennifer Richer
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                   	Metabolomics of conditioned media from TNBC cell line MDA-MB-453 +/- TDO2/IDO1
ST:STUDY_TITLE                   	dual inhibition
ST:STUDY_SUMMARY                 	TNBC cell line MDA-MB-453 was cultured in attached or suspension conditions with
ST:STUDY_SUMMARY                 	or without TDO2/IDO1 dual inhibitor AT-0174 for 48 hours.
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                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:GENDER                        	Female
#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           	-	MAD-48-1M	factor:attached | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-91
SUBJECT_SAMPLE_FACTORS           	-	MAD-48-2M	factor:attached | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-92
SUBJECT_SAMPLE_FACTORS           	-	MAD-48-3M	factor:attached | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-93
SUBJECT_SAMPLE_FACTORS           	-	MAA1-48-1M	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-94
SUBJECT_SAMPLE_FACTORS           	-	MAA1-48-2M	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-95
SUBJECT_SAMPLE_FACTORS           	-	MAA1-48-3M	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-96
SUBJECT_SAMPLE_FACTORS           	-	MAA10-48-1M	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-97
SUBJECT_SAMPLE_FACTORS           	-	MAA10-48-2M	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-98
SUBJECT_SAMPLE_FACTORS           	-	MAA10-48-3M	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-99
SUBJECT_SAMPLE_FACTORS           	-	MSD-48-1M	factor:suspension | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-103
SUBJECT_SAMPLE_FACTORS           	-	MSD-48-2M	factor:suspension | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-104
SUBJECT_SAMPLE_FACTORS           	-	MSD-48-3M	factor:suspension | treatment:DMSO | Sample source:Culture media	RAW_FILE_NAME=MR09-105
SUBJECT_SAMPLE_FACTORS           	-	MSA1-48-1M	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-106
SUBJECT_SAMPLE_FACTORS           	-	MSA1-48-2M	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-107
SUBJECT_SAMPLE_FACTORS           	-	MSA1-48-3M	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-108
SUBJECT_SAMPLE_FACTORS           	-	MSA10-48-1M	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-109
SUBJECT_SAMPLE_FACTORS           	-	MSA10-48-2M	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-110
SUBJECT_SAMPLE_FACTORS           	-	MSA10-48-3M	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media	RAW_FILE_NAME=MR09-111
#COLLECTION
CO:COLLECTION_SUMMARY            	At the end of the experimental timecourse, the media were harvested and
CO:COLLECTION_SUMMARY            	centrifuged at 1500 rpm, 4 ℃. The supernatants were collected and frozen at
CO:COLLECTION_SUMMARY            	-80℃ prior to metabolomics analysis.
CO:SAMPLE_TYPE                   	Culture Media
#TREATMENT
TR:TREATMENT_SUMMARY             	TNBC cell line MDA-MB-453 was first cultured for 24 hours then treated with DMSO
TR:TREATMENT_SUMMARY             	(control), 1 µM AT-0174 and 10 µM AT-0174 for 48 hours. Culture media was not
TR:TREATMENT_SUMMARY             	changed during the duration of the experiments.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Media aliquots were thawed then metabolites were extracted from a 10 uL aliquot
SP:SAMPLEPREP_SUMMARY            	using 240 uL of ice cold 5:3:2 methanol:acetonitrile:water (v/v/v). Vigorous
SP:SAMPLEPREP_SUMMARY            	vortexing at 4 degrees C was carried out for 30 min then followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation for 10 min at 18,000 g. Aliquots of supernatant (50 uL) were
SP:SAMPLEPREP_SUMMARY            	dried using a speedvac then reconstituted in an equivalent volume of 0.1% formic
SP:SAMPLEPREP_SUMMARY            	acid. Samples were maintained at 4°C until analysis that same day.
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	MAD-48-1M	MAD-48-2M	MAD-48-3M	MAA1-48-1M	MAA1-48-2M	MAA1-48-3M	MAA10-48-1M	MAA10-48-2M	MAA10-48-3M	MSD-48-1M	MSD-48-2M	MSD-48-3M	MSA1-48-1M	MSA1-48-2M	MSA1-48-3M	MSA10-48-1M	MSA10-48-2M	MSA10-48-3M
Factors	factor:attached | treatment:DMSO | Sample source:Culture media	factor:attached | treatment:DMSO | Sample source:Culture media	factor:attached | treatment:DMSO | Sample source:Culture media	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	factor:attached | treatment:1 uM AT0174 | Sample source:Culture media	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	factor:attached | treatment:10 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:DMSO | Sample source:Culture media	factor:suspension | treatment:DMSO | Sample source:Culture media	factor:suspension | treatment:DMSO | Sample source:Culture media	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:1 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media	factor:suspension | treatment:10 uM AT0174 | Sample source:Culture media
L-alanine	2138786	1846016	1726300	2488126	2133600	1529265	1324954	1728648	1838780	1749614	1851227	1679459	1897484	1166188	1975740	1818374	1707468	1410502
L-arginine	27739660	30999080	29228770	29240020	28801290	27298560	33501330	27935000	30838740	30601190	25025560	27705910	26657390	21640830	27561790	28750940	27277290	26878430
L-asparagine	1571997	1812331	1700447	1765877	1829422	1679628	1631212	1919050	1766577	1650904	1402402	1541443	1643511	668416	1693855	1594622	1592092	1263370
L-aspartate	434230	288920	242499	550208	355756	216374	269537	294389	288332	280636	264613	244635	250347	119791	290298	232654	225500	249909
L-cysteine	2209776	2159483	2567154	2743881	2538243	2872136	2326642	2335060	2192798	2272784	2118766	2126504	2155758	2196974	2118418	2357685	2474961	2163938
L-glutamate	968493	843867	769257	899574	848799	660563	750072	763526	795476	863554	776395	820030	803582	447986	784853	843605	746026	755864
L-glutamine	24241660	24266580	20747400	21614640	22998020	15834640	21108420	21656100	23098890	22244130	17211360	17681830	22684930	9144564	18962640	22329040	19190580	20567190
L-histidine	3729126	3373739	3376754	3241824	3341297	2968348	3039022	3386336	3139208	3160890	2920052	3115735	3463858	2968849	3050555	2834104	2553968	3169594
L-leucine/L-isoleucine	274627700	224379100	230540500	220949700	230642400	189630900	253728900	233714900	275740800	246906400	193586300	250242000	203126000	223572100	277464200	272213100	239315400	202295100
L-lysine	10026110	11181600	9178455	8571280	10200300	8731679	10118330	8279564	10106960	9594277	6743280	8967046	9452440	9338047	8879857	9429941	9363497	8459780
L-methionine	48693940	34517720	47902020	47119320	46390560	28928490	41782830	33894160	37056260	42540120	33479910	43858740	38843010	40393400	50233660	41637860	35644750	36258640
L-phenylalanine	119627000	111756000	92304980	96651690	107906100	78776220	112861900	96882900	114346600	115122200	92833480	115873900	115189300	97485530	114765800	99791690	96877610	91894500
L-proline	14813070	12360050	12379200	12545760	12821730	10417940	12295580	13746060	13591850	12026860	9405175	11423670	13212240	8136604	11311910	12522520	10429890	11687920
L-serine	1266965	991153	887109	1676644	1091304	751058	857380	915725	952152	827377	948477	753149	908498	447062	1038308	808720	851809	837100
L-threonine	5657208	5330400	4977552	5588762	5430074	4547345	4906502	4945881	5366526	5103482	4529502	4361844	5108368	2459700	5180866	4704175	4796590	4498832
L-tryptophan	14805640	5623722	6667350	14838250	12090000	5756242	8080580	7834744	9390776	6974322	5759576	5691424	9539337	6733944	11175300	9044008	7729328	6713536
L-tyrosine	91110470	88972490	75322580	88409880	71199050	67325480	62735510	61716770	83099610	83518060	70575920	91916440	62883400	71202350	97147650	79231100	79316290	90228280
L-valine	26008500	31371990	24627350	24625130	26942620	25946190	26726750	26342580	31517570	26571450	24502560	28020310	24501510	25979130	26332210	26650110	26685420	31341740
L-cystine	815947	658710	695481	735868	672595	607610	755428	754473	711482	691179	621631	652345	643669	406556	763466	705116	591126	680932
dAMP	67440	71631	49004	66551	73484	54496	64890	72301	61771	70596	48763	75967	57546	69471	62343	69786	76471	63890
Adenosine	12377	120766	6109	28855	27052	22058	17766	7754	12902	9725	43261	24997	29001	20834	22915	19626	12273	41801
Adenine	13273	48464	23139	53014	41003	33473	18972	16911	14466	34584	17761	11010	20846	35332	0	15889	35761	13170
Guanine	1881222	1366870	1738973	1811038	1733561	1185907	1455364	910795	0	1465004	1323864	1548002	1135368	1533395	1915750	1255500	1267627	1490499
Thymidine	4843	13993	9636	17894	16181	13940	7085	8270	4175	57531	26656	25748	15607	17022	40685	16735	10558	27356
Thymine	74003	46472	37276	59990	52395	44725	55624	45760	55764	72827	38789	54552	46203	36836	66022	55066	66416	48880
UMP	124825	56597	44241	105870	73614	56008	49110	55233	87165	134055	75389	89589	73092	74772	77086	67553	48353	99979
Uracil	133600	91392	88153	100487	92201	86801	60417	66731	62152	90888	40757	119367	42112	85918	88134	89199	76362	78831
ITP	31221	15302	36151	29712	28980	27961	52789	15029	28337	37691	20396	50095	30948	12830	30192	47304	37593	28122
Hypoxanthine	17442990	12979430	16345980	14290780	15116520	11912900	13728880	10566030	11578620	12523920	9389945	12000870	13570130	11951760	14780960	13814520	10794610	14419350
Xanthine	1663410	645079	683179	934164	628768	648192	600461	680272	678435	803051	648208	728336	654561	627053	996938	706537	718200	623773
Allantoate	557474	381259	405230	523917	471178	313970	429300	410477	360003	373446	330505	361462	415519	298994	419804	381076	353292	328499
(S)(+)-Allantoin	43709	38039	41894	0	21113	0	46881	38311	47170	28831	32372	0	43401	28241	45630	38517	32308	46672
5-Hydroxyisourate	236655	227572	226751	196361	216825	179611	264493	200517	272858	236882	155683	237933	230843	201446	218330	252264	182893	218085
2',3'-Cyclic CMP	62962	78020	73642	80422	53824	67609	12350	68762	83897	78262	78688	59027	53979	60435	76115	57887	54697	63348
Pyridoxal	494488	324165	335299	239210	386836	238445	298003	420352	287600	405609	324132	415770	408253	253645	405332	352789	257988	240437
Nicotinamide	8566099	3546415	2277981	19839060	7197856	1014399	1864720	4036689	1876507	2188250	5084612	2990290	2087460	1950620	6268290	1980864	1577103	3265158
D-Fructose 1-6-bisphosphate	336716	304570	373966	295855	414936	337973	356474	342466	346737	353512	323902	329998	317588	332552	321251	318131	345278	316500
gamma-Glutamyl-Se-methylselenocysteine	176313	124992	99838	176788	150006	102536	126597	122807	128548	123750	102777	134717	153108	109582	124999	118067	111827	120858
3-Phosphonooxypyruvate	10530400	15174290	16401690	16424010	13654060	17395120	10698420	10012250	18274830	12975830	14941800	16991330	10084380	15615950	12368520	13168610	12306220	10390720
Folate	2099933	1733569	1910557	1440377	1990617	1095019	1723811	1520288	1891163	1495393	1436642	1494845	1772677	1609417	1714416	2211224	1534538	1546492
Ornithine	1925326	1451808	1128342	1688517	1704663	1085465	1224275	1103973	1101229	1186750	842749	1099688	1143393	1025348	1414734	961731	1264555	1058989
Creatine	387183	457883	294733	369166	363340	204544	374875	480195	439026	265073	260437	300497	535916	239083	312757	320094	348444	351666
Creatinine	190027	128238	118674	164723	151025	72645	806916	124133	130429	135721	111697	107389	153611	92279	125636	126541	122915	134539
4-Acetamidobutanoate	57927	55071	58030	49245	49956	45654	63730	52804	53276	56792	64742	53413	49485	62511	52563	57677	58674	46657
trans-4-Hydroxy-L-proline	17732	7538	19515	22373	16156	13962	17804	7276	14544	7836	18986	6101	16560	16607	23255	8738	17636	16591
Pantothenol	3465550	2808375	2931999	2738028	3262688	2627590	3470262	2581011	4056856	3809698	3267092	3195529	2979526	2998791	3399924	3646581	3172571	3227217
Pantetheine	386700	359285	311674	295240	514138	324247	385093	415265	527190	351521	419004	509979	520961	407801	468719	388005	296131	373159
D-4--Phosphopantothenate	65301	56502	76959	82886	61206	62619	95967	84373	94838	61219	37327	27969	80026	80304	65451	69668	93426	76938
L-Methionine S-oxide	494488	324165	335299	239210	386836	238445	298003	420352	287600	405609	324132	415770	408253	253645	405332	352789	257988	240437
5-Hydroxyindoleacetate	263377	219024	193201	129779	153658	113511	126181	101518	133652	237832	253820	334525	211046	125873	216675	143697	98382	118634
3-methyldioxyindole	72408	42311	43808	45272	50210	22997	37378	48516	53082	37552	40622	41733	28047	16600	63305	59440	42047	78716
Indole-3-acetate	18157	18812	12784	4902	5451	4445	10247	6807	8689	4716	9322	6992	12486	5566	14874	6095	8346	7204
Indolepyruvate	2126229	1814013	1800095	1904326	1912107	1514392	2009871	1987353	2111814	1670883	1464610	2113668	2024598	1691381	2059466	1948901	1808940	1999350
kynurenine	615196	636980	533614	348471	411560	349591	390663	269359	366204	610945	697585	768626	518924	386883	514136	357423	301129	315174
N-formyl kynurenine	46944	53071	53444	27556	30284	32696	24743	23875	27097	56637	63711	77943	41581	35024	43877	32519	23218	28321
Anthranilate	252856	218853	227051	212228	196005	149787	196011	220657	245263	239862	130805	193780	206439	166081	188476	198474	185100	170160
Picolinic acid	1467601	2011786	1603645	1473636	1842238	1423074	1062946	1726920	1663741	1647607	1409868	1472689	1733712	1529262	1707466	1304911	1362113	1454124
g-Oxalo-crotonate	1796776	2030379	2044315	1491540	1885515	1402569	2297860	1656288	2451704	1564078	1635744	1491961	2431850	1085996	2176583	1741126	1646549	1792754
8-Methoxykynurenate	29561	49823	28165	43538	16776	25259	20934	30051	16821	43108	22840	29125	22268	21649	28419	28945	38504	6027
L-Adrenaline	43350	34736	43139	35858	36256	34351	45250	34081	43553	49134	39759	46195	41276	46370	43588	37791	34471	43853
N-Methylethanolamine phosphate	48855	78299	43219	73769	59720	33184	48176	53428	69066	41633	36958	65977	50230	76596	63299	48800	50154	42907
acyl-C2 (acetyl-carnitine)	206390	144651	210907	143195	270649	148903	144770	100261	219449	204918	178647	243271	304707	130650	249297	175738	173037	194093
acyl-C3 (propionyl-carnitine)	60536	54098	34238	53022	50979	42336	61247	37821	54355	45551	42822	56106	46290	30965	63317	45973	83943	51240
acyl-C4 (butanoyl-l-carnitine)	69243	54071	52755	51056	64113	49114	73151	55918	77930	66143	61802	63197	71027	40547	73918	55658	55583	69107
acyl-C5 (isovalerylcarnitine)	194182	101715	77596	98092	110148	64724	96006	78110	63891	89274	70020	100283	67923	79433	97907	90226	90024	75058
acyl-C6 (hexanoyl-l-carnitine)	59501	66098	37680	57628	40509	40278	39005	42070	45446	39341	91559	78780	44039	42251	57903	66831	70196	56485
acyl-C8 (L-octanoylcarnitine	80078	78502	49796	73252	55974	48462	60883	61877	59274	63466	59794	75471	69591	66234	92418	70735	77237	61285
acyl-C8:1 (octenoyl-l-carnitine)	51176	46173	43101	46737	39328	46021	45193	37021	48086	41026	46294	46217	38626	50205	43874	44236	31920	49496
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	RT
L-alanine	C00041	90.0547	0.680
L-arginine	C00062	175.1188	0.650
L-asparagine	C00152	133.0599	0.663
L-aspartate	C00049	134.0448	0.672
L-cysteine	C00097	120.8652	0.570
L-glutamate	C00025	148.0604	0.671
L-glutamine	C00064	147.0762	0.676
L-histidine	C00135	156.0767	0.614
L-leucine/L-isoleucine	C00123	132.1016	1.026
L-lysine	C00047	147.1125	0.591
L-methionine	C00073	150.0578	0.900
L-phenylalanine	C00079	166.0859	1.406
L-proline	C00148	116.0703	0.684
L-serine	C00065	106.0498	0.668
L-threonine	C00188	120.0654	0.670
L-tryptophan	C00078	205.0969	1.727
L-tyrosine	C00082	182.0808	0.952
L-valine	C00183	118.0859	0.859
L-cystine	C00491	241.0305	0.684
dAMP	C00360	332.0798	0.673
Adenosine	C00212	268.1031	0.939
Adenine	C00147	136.0615	0.878
Guanine	C00242	152.0546	0.895
Thymidine	C00214	240.6179	1.830
Thymine	C00178	127.0498	1.080
UMP	C00105	321.4656	0.915
Uracil	C00106	113.0342	0.914
ITP	C00081	508.9948	0.681
Hypoxanthine	C00262	137.0456	0.894
Xanthine	C00385	153.0404	0.916
Allantoate	C00499	177.0607	0.635
(S)(+)-Allantoin	C02350	159.0543	1.626
5-Hydroxyisourate	C11821	185.0319	0.680
2',3'-Cyclic CMP	C02354	306.0487	0.704
Pyridoxal	C00250	166.0525	0.906
Nicotinamide	C00153	121.0393	0.908
D-Fructose 1-6-bisphosphate	C00354	341.0023	0.646
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0348	0.631
3-Phosphonooxypyruvate	C03232	184.9852	3.805
Folate	C00504	442.1453	1.720
Ornithine	C01602	133.0970	0.593
Creatine	C00300	132.0765	0.687
Creatinine	C00791	114.0661	0.685
4-Acetamidobutanoate	C02946	146.0810	1.174
trans-4-Hydroxy-L-proline	C01157	132.0654	0.749
Pantothenol	C00864	220.1172	1.632
Pantetheine	C00831	279.1333	1.696
D-4--Phosphopantothenate	C03492	300.0858	1.730
L-Methionine S-oxide	C02989	166.0527	0.898
5-Hydroxyindoleacetate	C05635	192.0647	1.409
3-methyldioxyindole	C05834	164.0703	0.935
Indole-3-acetate	C00954	176.0706	1.834
Indolepyruvate	C00331	204.0625	0.944
kynurenine	C00328	209.0916	1.410
N-formyl kynurenine	C02700	237.0860	1.472
Anthranilate	C00108	138.0529	0.677
Picolinic acid	C10164	124.0408	0.575
g-Oxalo-crotonate	C03453	159.0292	0.891
8-Methoxykynurenate	C05830	220.0617	1.823
L-Adrenaline	C00788	184.0965	1.635
N-Methylethanolamine phosphate	C01210	156.0420	0.665
acyl-C2 (acetyl-carnitine)	C02571	204.1226	0.892
acyl-C3 (propionyl-carnitine)	C03017	218.1382	1.080
acyl-C4 (butanoyl-l-carnitine)	C02862	232.1539	1.741
acyl-C5 (isovalerylcarnitine)	C20826	246.1694	1.794
acyl-C6 (hexanoyl-l-carnitine)	HMDB00756	260.1850	1.826
acyl-C8 (L-octanoylcarnitine	HMDB00791	288.2162	1.873
acyl-C8:1 (octenoyl-l-carnitine)	ac111	286.2006	1.919
METABOLITES_END
#END