#METABOLOMICS WORKBENCH juliehaines_20230221_071339 DATATRACK_ID:3751 STUDY_ID:ST002485 ANALYSIS_ID:AN004057 PROJECT_ID:PR001607
VERSION             	1
CREATED_ON             	February 21, 2023, 7:51 am
#PROJECT
PR:PROJECT_TITLE                 	Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit
PR:PROJECT_TITLE                 	pancreatic cancer growth and metastasis
PR:PROJECT_SUMMARY               	In pancreatic ductal adenocarcinoma (PDAC) patients, we show that response to
PR:PROJECT_SUMMARY               	radiation therapy (RT) is characterized by increased IL2Rβ and IL2Rγ and
PR:PROJECT_SUMMARY               	decreased ILR2α expression. The bispecific aPD1-IL2v is a PD-1-targeted IL-2
PR:PROJECT_SUMMARY               	variant (IL2v) immunocytokine with engineered IL-2 cis-targeted to PD-1 and
PR:PROJECT_SUMMARY               	abolished IL2Rα binding, which enhances tumor-antigen specific T cell
PR:PROJECT_SUMMARY               	activation while reducing regulatory T cell (Treg) suppression. Using aPD1-IL2v
PR:PROJECT_SUMMARY               	in orthotopic PDAC KPC-driven tumor models, we show marked improvement in local
PR:PROJECT_SUMMARY               	and metastatic survival along with profound increase in tumor-infiltrating
PR:PROJECT_SUMMARY               	polyfunctional CD8+ T cell subsets with a transcriptionally and metabolically
PR:PROJECT_SUMMARY               	active phenotype, and preferential activation of antigen-specific CD8+ T cells.
PR:PROJECT_SUMMARY               	In combination with single dose RT, aPD1-IL2v treatment results in a robust,
PR:PROJECT_SUMMARY               	durable expansion of polyfunctional CD8+ T cells, T cell stemness,
PR:PROJECT_SUMMARY               	tumor-specific memory immune response, natural killer (NK) cell activation, and
PR:PROJECT_SUMMARY               	decreased Tregs. These data show that aPD1-IL2v leads to profound local and
PR:PROJECT_SUMMARY               	distant response in PDAC.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Sana Karam
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                   	Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit
ST:STUDY_TITLE                   	pancreatic cancer growth and metastasis - mouse serum metabolomics
ST:STUDY_SUMMARY                 	Mice were orthotopically implanted with PK5L1940 cells then radiation therapy (8
ST:STUDY_SUMMARY                 	Gy) administered 7 days post-implantation. PD1-IL2v and aCD25 dosed once per
ST:STUDY_SUMMARY                 	week beginning day 7 post-implantation. Serum was collected at time of sacrifice
ST:STUDY_SUMMARY                 	and profiled by mass spectrometry-based metabolomics to visualize changes in
ST:STUDY_SUMMARY                 	systemic metabolism in the mouse model.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
#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           	-	1	treatment:RT	RAW_FILE_NAME=BW53-01_r19
SUBJECT_SAMPLE_FACTORS           	-	2	treatment:RT	RAW_FILE_NAME=BW53-02_r3
SUBJECT_SAMPLE_FACTORS           	-	3	treatment:RT	RAW_FILE_NAME=BW53-03_r22
SUBJECT_SAMPLE_FACTORS           	-	4	treatment:RT+aCD25	RAW_FILE_NAME=BW53-04_r26
SUBJECT_SAMPLE_FACTORS           	-	5	treatment:RT+aCD25	RAW_FILE_NAME=BW53-05_r16
SUBJECT_SAMPLE_FACTORS           	-	6	treatment:RT+aCD25	RAW_FILE_NAME=BW53-06_r15
SUBJECT_SAMPLE_FACTORS           	-	7	treatment:RT+IL2v	RAW_FILE_NAME=BW53-07_r20
SUBJECT_SAMPLE_FACTORS           	-	8	treatment:RT+IL2v	RAW_FILE_NAME=BW53-08_r10
SUBJECT_SAMPLE_FACTORS           	-	9	treatment:RT+IL2v	RAW_FILE_NAME=BW53-09_r12
SUBJECT_SAMPLE_FACTORS           	-	10	treatment:RT+aCD25+IL2v	RAW_FILE_NAME=BW53-10_r27
SUBJECT_SAMPLE_FACTORS           	-	11	treatment:RT+aCD25+IL2v	RAW_FILE_NAME=BW53-11_r17
SUBJECT_SAMPLE_FACTORS           	-	12	treatment:RT+aCD25+IL2v	RAW_FILE_NAME=BW53-12_r8
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected at the time of sacrifice via cardiac puncture. Serum was
CO:COLLECTION_SUMMARY            	isolated using BD microcontainer plasma separation collection tubes. Serum layer
CO:COLLECTION_SUMMARY            	was harvested after centrifugation at 6000RPM, 4degC for 2mins, and flash
CO:COLLECTION_SUMMARY            	frozen.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were orthotopically implanted with PK5L1940 cells. RT administered 7 days
TR:TREATMENT_SUMMARY             	post-implantation. PD1-IL2v and aCD25 dosed once per week beginning day 7
TR:TREATMENT_SUMMARY             	post-implantation. Serum collected at time of sacrifice.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Serum aliquots were thawed on ice then a 20 uL aliquot treated with 480 uL of
SP:SAMPLEPREP_SUMMARY            	cold 5:3:2 MeOH:acetonitrile:water. Samples were vortexed 30 min at 4 degrees C
SP:SAMPLEPREP_SUMMARY            	then supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C)
SP:SAMPLEPREP_SUMMARY            	and transferred to autosampler vials.
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 2.1 x 150 mm, 1.7 um
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              	10 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	1	2	3	4	5	6	7	8	9	10	11	12
Factors	treatment:RT	treatment:RT	treatment:RT	treatment:RT+aCD25	treatment:RT+aCD25	treatment:RT+aCD25	treatment:RT+IL2v	treatment:RT+IL2v	treatment:RT+IL2v	treatment:RT+aCD25+IL2v	treatment:RT+aCD25+IL2v	treatment:RT+aCD25+IL2v
L-alanine	15800180	17823870	10124510	9727420	7813568	9785114	10188390	9498863	10885160	6914096	6264812	14011350
L-arginine	10072410	7968570	83070.09	10724460	11478290	16001950	7536732	11971180	8950375	9347515	11710710	13177410
L-leucine	60649590	50899730	97859380	54224510	38984760	62416210	57792040	55802820	48364020	39712310	43805630	65761870
L-lysine	15903560	13339560	8703347	8966953	7791226	8873349	8399610	7048130	8599469	8570831	10189960	9865579
L-methionine	8784535	11526430	6571202	8451901	4301808	10089530	9762827	9332828	9452227	4577828	5665624	10508000
L-phenylalanine	9102805	10560420	10923730	5637410	4708020	6282900	6107718	5984282	5458164	5100652	4834254	6865010
L-proline	33187710	39015810	21818180	19519960	15384850	26806980	31180950	26939960	26125820	13872200	13947240	29187940
L-serine	675409.2	988892.8	843850.7	631259.9	447863.5	741096.5	689088.3	645170.1	695450.4	492246.5	533911.7	829390.7
L-tyrosine	7556930	7760706	9422472	9212229	5725142	11060480	8408149	10199670	8037282	5566007	6164634	10433180
dAMP	97352.06	47291.85	0	132928.1	75801.26	98182.41	61913.17	77077.87	89315.74	96857.75	99980.71	74255.15
Adenosine	5404.471	1217.792	2651.264	3130.553	1401.959	3466.922	2507.332	3492.2	4717.386	1141.716	2796.509	1487.872
Guanine	309425.7	299575.8	188008.5	329572.2	185063.8	371359.8	290488.2	369437.6	248053.7	163664.7	202689.1	380645.3
Cytosine	163622.5	129270.4	264669.6	188648.1	142906	126128.4	213864.9	237007.6	264417.8	220827	230447.1	277055
Thymine	142060.4	127700.6	113148.1	136582.8	128648.1	85585.05	92385.84	84463.84	99233.84	78658.12	86233.68	95456.32
Uracil	252328.2	304603	282062.5	502016	317565	156197.4	379457.6	313446.7	467565.2	396249.6	231251.9	302982.2
Hypoxanthine	7492.115	27802.73	3180.549	620432.2	73982.62	1610326	38293.97	21440.18	56764.92	33723.41	3852.226	27556.03
Xanthine	133303.9	131521.4	178725	2635677	83981.07	919966.8	116841.2	87449.27	83772.48	153787.2	152374.5	71894.47
Allantoate	1450495	1586608	3184196	1027322	953027.6	731706.5	1193424	655928.4	1147108	789785.8	568984.4	1030114
5-Hydroxyisourate	319004.2	467126.8	517530.5	388169.6	324577.8	273524.8	317033.5	262931.4	379580.2	528290.2	335498.1	314322
Pyridoxal	119841.3	235678.7	39321.25	166709.4	150732	235085.5	113673	188137.8	205073.5	134958.6	126114.7	168142.1
4-Pyridoxate	149427.7	89438.62	574328.7	164666.3	200599.9	245014.6	140709.2	154018.7	107323.8	142744.6	138671.9	187581.2
Pyridoxamine 5'-phosphate	678651.9	423833.5	446164.2	706080.4	1014012	1414514	922773.2	1085519	966741.1	732274.7	1056494	1201684
Nicotinamide	385321.8	578533.7	969605.2	1088308	629711.2	775183.9	1042039	805212	1043478	850044.8	547503.4	1112353
Glutathione	56091.46	84400.43	20740.51	91829.38	104372.9	65013.71	0	92201.32	120654.5	96050.34	69118.93	67678.59
gamma-Glutamyl-Se-methylselenocysteine	543703.6	587287.9	1449767	411644.9	413860.4	254874.5	529601.1	254202	468513.5	314326.4	274138.3	364233.8
gamma-L-Glutamyl-D-alanine	332354.9	443817	263645.9	182618.4	201247.6	281555.1	292966.3	384674.2	302831.4	178320	200629.6	284367.5
Ornithine	2102211	2121771	4665136	1524641	1247577	883961.8	1706421	879524.5	1729809	1204048	972127.2	1279171
L-Citrulline	1962625	3590712	2089418	1881596	1080799	2342799	1713092	1606462	2086814	1216216	1473773	2100686
Putrescine	101879.7	94124.5	147376.5	55834.03	53945	40963.18	41174.29	52764.24	79081.66	96408.85	57566.1	43507
Spermidine	98988.16	109570.2	275782.3	349921.7	99951.71	63999.59	124500	109125.9	152701.3	113919.6	71798.23	84679.2
5-Guanidino-2-oxopentanoate	37964.48	33232.71	62144.67	195334.9	105004.6	85620.15	88480.06	79565.12	196129.8	85629.32	83774.44	93424.12
Phosphocreatine	75725.62	85472.44	580740.1	76659.85	72173.46	66659.79	66163.91	79382.48	67461.34	111318.8	94595.62	77583.1
Creatinine	1436770	3341532	2254314	1396172	1219089	1380517	1472554	1309160	1636442	1662436	1512549	1349851
N-Acetyl-L-citrulline	23236.95	30614.53	48086.93	85705.46	46765.07	40927.78	38726.09	36356.68	85990.93	35395.94	37312.65	41254.54
N-Acetylornithine	34393.98	114804	189982	135282.2	117230.9	192592.9	152911	168892	126331	98598.69	123074.7	166199.9
Pantothenate	1529633	2954867	2698430	1047119	1193088	819113.8	1025729	835644.1	1245671	950983.8	549223.6	1088994
5-6-Dihydrouracil	458315.3	253948.2	581000.5	653260.4	714780.2	457843.2	1147595	671648.1	1193862	1350784	674764.6	890505.1
Pantetheine	73031.09	203557.8	33425.43	67620.27	36157.53	46409.21	74963.85	54639.79	70790.82	29840.02	19149.44	94856.82
3-methyldioxyindole	170725.9	11222.02	41872.58	65159.46	126085.7	210961.2	189920.9	162750	163128.4	61558.41	139875.7	115110.2
Indole	317976.9	762405.1	442282.2	1045774	735925.5	471665	557853.1	570600.3	1088742	569273.7	370244.4	657745.2
Indole-3-acetaldehyde	559843.7	771560.6	1384869	3702147	4558138	9439970	3144985	3796877	3353858	3497950	3881744	1896672
Indole-3-acetate	66177.8	164498.9	24432.24	758360.4	279088.5	233309.4	439280.1	241718.4	416017	318066	216456.1	273136.5
6-Hydroxykynurenic acid	61795.77	129628.5	54327.01	46153.95	33671.41	39655.66	79077.75	48695.96	64190.93	12464.07	26603.76	56088.32
kynurenine	200534	133091.5	522607.8	208062.1	146484.7	149100.9	178649.4	113349.6	211311.1	130201.7	240482.9	165847.8
N-formyl kynurenine	4038.529	4954.532	10519.55	5668.666	3093.27	2703.931	13855.11	1813.113	8408.371	1445.937	3662.701	3306.986
Anthranilate	741427.9	4052574	320458.8	1255079	697157.2	1121237	1193697	1537376	1073914	596178.4	809811	1074667
Picolinic acid	1819966	1382315	2220762	1786794	1056265	1001100	1689423	1245171	1133048	2225247	1750721	773898.4
g-Oxalo-crotonate	0	9906.276	1805.803	280147.4	8317.378	477509.6	2211.363	4230.666	6061.409	0	1761.756	2826.339
Dopamine	169545.9	146680.7	578967.3	115888.9	156926.2	307146.7	184791.6	174822.9	134962.3	115591.2	173532.6	257605
Serotonin	119632.7	198431.8	364958.6	755204.7	895619.8	2011971	690961.2	796913.4	733384.7	653385.7	728284.3	441343.2
Ectoine	27684.76	55713.93	273074.1	102090.1	56170.64	50871.41	52102.43	51269.5	49008.5	14634.14	34903.09	57244.32
N-Methylethanolamine phosphate	480895.9	675759.6	317641.2	831558.5	866384.2	480081	859373.6	853334.8	1044117	892771.7	565028.6	1036315
Sphingosine	50205.68	48972.54	95328.6	96130.34	34062.68	50792.3	55969.38	36503.68	44736.24	47239.88	18323.68	36438.67
Sphingosine 1-phosphate	39871.08	41913.14	24401.78	9655.716	28006.86	33446.45	34830.99	41823.23	28532.4	16758.55	39476.79	37653.32
Acetylcholine	4386157	7232706	2163192	3146376	3429789	4518818	5038862	5282486	4385476	3681014	3749314	5191534
Choline	48795390	50019910	73107540	35133060	32071610	26661400	22480550	17893540	35258900	32782600	25569720	32883630
L-Carnitine	63273570	81049960	49178340	59571190	65939560	75111200	71475970	96323540	73198220	58971520	57684140	75863740
acyl-C2 (acetyl-carnitine)	95355430	100569100	99470900	87069950	98123750	100479900	107316700	149541400	121145500	152563300	147520600	110081800
acyl-C3 (propionyl-carnitine)	6921592	6394694	3802878	5759650	4847701	6933650	7476658	9542933	6551590	3137358	3847261	6452078
acyl-C4 (butanoyl-l-carnitine)	7133774	7255494	1162372	12980000	14641860	10667430	13871460	13418070	18751220	12046010	8125088	24071750
acyl-C4-OH (Hydroxybutyrylcarnitine)	115154.4	65708.62	134181	316834.5	170344.8	178892.9	158254.9	85533.23	228801.8	133287.4	120217.8	125488.2
acyl-C5 (isovalerylcarnitine)	3203706	3146460	1556592	1986285	1616397	2304764	3015563	3362582	2809728	1462040	1298938	2576178
acyl-C5-OH	168396.4	60198.25	111403.9	339376.3	178925.1	220539.4	255814	187150.5	265451.6	211680.7	232093.4	171560.2
acyl-C6 (hexanoyl-l-carnitine)	1606454	1208467	375387.3	3515610	3749555	1201706	4811896	3233520	5645008	3537498	1715394	4039469
acyl-C8 (L-octanoylcarnitine	275341.6	214388.7	218673.7	525209.4	624609.3	241964	611547.1	578005.2	956629.8	756496.5	395742.1	494477.7
acyl-C8:1 (octenoyl-l-carnitine)	221406.8	254258.3	69983.42	91964.35	112164.6	75371.48	98399.03	146060	145170.5	160714.2	141720.6	90332.66
acyl-C10 (O-Decanoyl-L-carnitine)	184047	88265.41	377057	154117.1	230807.2	125139.8	169440.3	187593.6	217395.4	295470.5	279970.6	135657.2
acyl-C10:1 (O-Decenoyl-L-carnitine)	453481.4	303543.1	335832.2	175408.4	172743.9	207698.7	216286.9	323410	236142	320950.2	343675.5	221266.2
acyl-C12 (O-dodecanoyl-carnitine)	140810.7	51844.1	435012.1	73451.91	73240.33	58058.53	66554.98	135130.1	86994.66	119048.6	211748.5	45129.33
acyl-C12:1 (O-dodecenoyl-carnitine)	839396.9	595160.1	892244.8	120063.8	226155.4	150442.8	206158.2	312863.4	194543.1	288045	308452.2	223881.8
acyl-C14 (O-tetradecanoyl-L-carnitine)	107003.1	39414.97	1060657	74448.38	63124.81	58367.6	57379.74	83556.03	66157.48	108359.9	94208.27	46576.98
acyl-C14:1 (Tetradecenoyl Carnitine)	206939.9	175350.9	2128636	76195.62	148570.4	111704.8	127218.6	205641.9	105968.8	401154.2	278240.6	97729.59
acyl-C16 (L-Palmitoylcarnitine)	151378.5	100391.8	2930927	117454.6	194043	76933.04	116359	108592.8	123860.9	235761.1	247862.7	94972.66
acyl-C16:1 (Hexadecenoyl-carnitine)	51337.9	38701.86	1001806	48493.95	80479.75	58782.76	46112.02	58807.64	55616.12	161094	103151.9	42781.23
acyl-C18 (Octadecanoyl-L-carnitine)	35318.06	24783.77	1285418	10982.2	24011.33	13811.71	12670.85	14154.96	13630.97	21184.75	17511.1	13932.41
acyl-C18:1 (O-octadecenoyl-L-carnitine)	173818.2	80951.93	3989957	85410.09	177644.7	82063.16	73398.46	129866	103560.1	273821.3	237437.2	67836
acyl-C18:2 (Linoleoyl-CoA)	133144.8	117681.4	1912201	71691.71	100192.4	61798.07	72174.25	74470.21	83964.53	189335.9	104179.8	53712.07
acyl-C18:2-OH	13203.13	11676.37	163528.9	3154.806	4730.735	4306.431	4789.041	4577.106	3300.218	14226.28	5713.832	3647.027
acyl-C20:4	61751.59	43455.9	947815.2	28880.97	39140.57	20858.49	36498.42	27773.88	28491.79	58882.35	45051.78	19587.94
Biliverdin	9318.54	13021.81	106150.3	9651.195	7945.496	7740.854	6256.114	2495.375	4764.225	1622.464	1523.478	6316.488
Bilirubin	199630.4	162555.9	25322.85	4718.423	81167.05	62406.45	48879.78	44930.86	27826.66	90250.35	112983.9	17627.47
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGGID	parent	medRt
L-alanine	C00041	90.0549	0.619
L-arginine	C00062	175.1189	0.602
L-leucine	C00123	132.1018	0.655
L-lysine	C00047	147.1128	0.572
L-methionine	C00073	150.0581	0.641
L-phenylalanine	C00079	166.0863	1.350
L-proline	C00148	116.0705	0.638
L-serine	C00065	106.0498	0.617
L-tyrosine	C00082	182.0809	0.642
dAMP	C00360	332.0797	1.805
Adenosine	C00212	268.1034	0.845
Guanine	C00242	152.0545	0.642
Cytosine	C00380	112.0504	0.639
Thymine	C00178	127.0501	0.638
Uracil	C00106	113.0344	0.649
Hypoxanthine	C00262	137.0459	0.645
Xanthine	C00385	153.0400	0.591
Allantoate	C00499	177.0611	0.582
5-Hydroxyisourate	C11821	185.0316	0.636
Pyridoxal	C00250	168.0653	0.640
4-Pyridoxate	C00847	184.0583	0.635
Pyridoxamine 5'-phosphate	C00647	249.0605	0.644
Nicotinamide	C00153	123.0552	0.742
Glutathione	C00051	308.0907	0.763
gamma-Glutamyl-Se-methylselenocysteine	C05695	313.0352	0.587
gamma-L-Glutamyl-D-alanine	C03738	219.0974	0.642
Ornithine	C01602	133.0971	0.571
L-Citrulline	C00327	176.1030	0.631
Putrescine	C00134	89.1072	0.565
Spermidine	C00315	146.1651	0.567
5-Guanidino-2-oxopentanoate	C03771	174.0842	1.703
Phosphocreatine	C02305	212.0428	0.751
Creatinine	C00791	114.0661	0.633
N-Acetyl-L-citrulline	C15532	218.1105	1.701
N-Acetylornithine	C00437	175.1078	0.644
Pantothenate	C00864	220.1177	1.643
5-6-Dihydrouracil	C00429	115.0502	0.640
Pantetheine	C00831	279.1335	1.699
3-methyldioxyindole	C05834	164.0702	1.722
Indole	C00463	118.0650	1.759
Indole-3-acetaldehyde	C00637	160.0757	0.647
Indole-3-acetate	C00954	176.0733	1.633
6-Hydroxykynurenic acid	C08480	206.0446	1.684
kynurenine	C00328	209.0918	0.641
N-formyl kynurenine	C02700	237.0867	1.693
Anthranilate	C00108	138.0545	0.636
Picolinic acid	C10164	124.0403	0.560
g-Oxalo-crotonate	C03453	159.0276	0.693
Dopamine	C03758	154.0847	0.646
Serotonin	C00780	177.1021	0.640
Ectoine	C06231	143.0815	0.644
N-Methylethanolamine phosphate	C01210	156.0420	0.619
Sphingosine	C00319	300.2892	1.949
Sphingosine 1-phosphate	C06124	380.2557	2.076
Acetylcholine	C01996	146.1176	0.642
Choline	C00114	104.1069	0.629
L-Carnitine	C00318	162.1123	0.623
acyl-C2 (acetyl-carnitine)	C02571	204.1229	0.645
acyl-C3 (propionyl-carnitine)	C03017	218.1385	0.640
acyl-C4 (butanoyl-l-carnitine)	C02862	232.1540	1.650
acyl-C4-OH (Hydroxybutyrylcarnitine)	HMDB13127	248.1488	1.666
acyl-C5 (isovalerylcarnitine)	C20826	246.1695	1.694
acyl-C5-OH	ac107	262.1644	1.689
acyl-C6 (hexanoyl-l-carnitine)	HMDB00756	260.1853	1.724
acyl-C8 (L-octanoylcarnitine	HMDB00791	288.2163	1.783
acyl-C8:1 (octenoyl-l-carnitine)	ac111	286.2008	1.759
acyl-C10 (O-Decanoyl-L-carnitine)	HMDB00651	316.2479	1.850
acyl-C10:1 (O-Decenoyl-L-carnitine)	CID57357170	314.2320	1.816
acyl-C12 (O-dodecanoyl-carnitine)	HMDB02250	344.2792	1.908
acyl-C12:1 (O-dodecenoyl-carnitine)	HMDB13326	342.2636	1.878
acyl-C14 (O-tetradecanoyl-L-carnitine)	HMDB05066	372.3105	1.971
acyl-C14:1 (Tetradecenoyl Carnitine)	HMDB13329	370.2949	1.934
acyl-C16 (L-Palmitoylcarnitine)	C02990	400.3418	2.024
acyl-C16:1 (Hexadecenoyl-carnitine)	HMDB06317	398.3262	1.970
acyl-C18 (Octadecanoyl-L-carnitine)	HMDB00848	428.3730	2.112
acyl-C18:1 (O-octadecenoyl-L-carnitine)	HMDB06351	426.3574	2.040
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3416	1.997
acyl-C18:2-OH	ac123	440.3363	1.940
acyl-C20:4	ac125	448.3410	1.989
Biliverdin	C00500	583.2542	1.936
Bilirubin	C00486	585.2695	1.821
METABOLITES_END
#END