#METABOLOMICS WORKBENCH juliehaines_20230221_075619 DATATRACK_ID:3752 STUDY_ID:ST002486 ANALYSIS_ID:AN004058 PROJECT_ID:PR001607
VERSION             	1
CREATED_ON             	February 21, 2023, 8:32 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 blood T-cell 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. Blood was collected at time of sacrifice
ST:STUDY_SUMMARY                 	and sorted for CD8+ T-cells. The obtained T-cells were profiled by mass
ST:STUDY_SUMMARY                 	spectrometry-based metabolomics.
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           	-	MB-1	Factor:Untrx	RAW_FILE_NAME=AG-23-MB-1_r4
SUBJECT_SAMPLE_FACTORS           	-	MB-2	Factor:Untrx	RAW_FILE_NAME=AG-23-MB-2_r5
SUBJECT_SAMPLE_FACTORS           	-	MB-3	Factor:Untrx	RAW_FILE_NAME=AG-23-MB-3_r6
SUBJECT_SAMPLE_FACTORS           	-	MB-4	Factor:RT	RAW_FILE_NAME=AG-23-MB-4_r13
SUBJECT_SAMPLE_FACTORS           	-	MB-5	Factor:RT	RAW_FILE_NAME=AG-23-MB-5_r9
SUBJECT_SAMPLE_FACTORS           	-	MB-6	Factor:RT	RAW_FILE_NAME=AG-23-MB-6_r7
SUBJECT_SAMPLE_FACTORS           	-	MB-7	Factor:IL2v	RAW_FILE_NAME=AG-23-MB-7_r12
SUBJECT_SAMPLE_FACTORS           	-	MB-8	Factor:IL2v	RAW_FILE_NAME=AG-23-MB-8_r15
SUBJECT_SAMPLE_FACTORS           	-	MB-9	Factor:IL2v	RAW_FILE_NAME=AG-23-MB-9_r14
SUBJECT_SAMPLE_FACTORS           	-	MB-10	Factor:RT+IL2v	RAW_FILE_NAME=AG-23-MB-10_r1
SUBJECT_SAMPLE_FACTORS           	-	MB-11	Factor:RT+IL2v	RAW_FILE_NAME=AG-23-MB-11_r8
SUBJECT_SAMPLE_FACTORS           	-	MB-12	Factor:RT+IL2v	RAW_FILE_NAME=AG-23-MB-12_r11
SUBJECT_SAMPLE_FACTORS           	-	MB-13	Factor:aCD25	RAW_FILE_NAME=AG-23-MB-13_r10
SUBJECT_SAMPLE_FACTORS           	-	MB-14	Factor:aCD25	RAW_FILE_NAME=AG-23-MB-14_r3
SUBJECT_SAMPLE_FACTORS           	-	MB-15	Factor:aCD25	RAW_FILE_NAME=AG-23-MB-15_r2
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected at the time of sacrifice via cardiac puncture. The
CO:COLLECTION_SUMMARY            	erythrocytes were lysed with ACK lysis buffer for 3min at RT. CD8 T cells were
CO:COLLECTION_SUMMARY            	sorted with a CD8-negative selection Stemcell isolation kit according to
CO:COLLECTION_SUMMARY            	manufacturer's instructions. Cells were washed with PBS at 1200RPM, 4degC for 10
CO:COLLECTION_SUMMARY            	mins, and cell pellets were flash frozen.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were orthotopically implanted with PK5L1940 cells. Radiation therapy (8 Gy)
TR:TREATMENT_SUMMARY             	administered 7 days post-implantation. PD1-IL2v and aCD25 dosed once per week
TR:TREATMENT_SUMMARY             	beginning day 7 post-implantation. Blood collected at time of sacrifice.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from frozen T-cell pellets were extracted with cold 5:3:2
SP:SAMPLEPREP_SUMMARY            	MeOH:acetonitrile:water at a concentration of 4 million cells/mL. Samples were
SP:SAMPLEPREP_SUMMARY            	vortexed 30 min at 4 degrees C then supernatants clarified by centrifugation (10
SP:SAMPLEPREP_SUMMARY            	min, 10,000 g, 4 degrees C) and transferred to autosampler vials.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative 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                     	95% water 5% acetonitrile 1 mM ammonium acetate
CH:SOLVENT_B                     	95% acetonitrile 5% water 1 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% 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 Orbitrap Exploris 480
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	We use a Thermo Orbitrap Exploris 120 (not available in the drop down box).
MS:MS_COMMENTS                   	Resolution 120,000, scan range 65-975 m/z, maximum injection time 100 ms,
MS:MS_COMMENTS                   	microscans 1, automatic gain control (AGC) detection duration 20 msec, source
MS:MS_COMMENTS                   	voltage 2.0 kV, capillary temperature 320 C, vaporizer temp 200 C, and sheath
MS:MS_COMMENTS                   	gas 50, auxiliary gas 10, and sweep gas 1 (all nitrogen). Data converted to
MS:MS_COMMENTS                   	mzXML using RawConverter. Metabolites were annotated and integrated using Maven
MS:MS_COMMENTS                   	in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	MB-1	MB-2	MB-3	MB-4	MB-5	MB-6	MB-7	MB-8	MB-9	MB-10	MB-11	MB-12	MB-13	MB-14	MB-15
Factors	Factor:Untrx	Factor:Untrx	Factor:Untrx	Factor:RT	Factor:RT	Factor:RT	Factor:IL2v	Factor:IL2v	Factor:IL2v	Factor:RT+IL2v	Factor:RT+IL2v	Factor:RT+IL2v	Factor:aCD25	Factor:aCD25	Factor:aCD25
glycine	31456.10	19272.62	10854.66	26236.48	22177.43	27052.14	34587.17	37634.90	21132.78	42650.65	23026.04	24197.90	12652.33	5575.80	6624.36
ATP	170870.75	16370.42	239969.55	123946.78	71518.55	60971.59	108630.32	109814.12	136055.22	179135.14	295185.66	76227.88	584291.31	38877.14	383944.28
ADP	815553.06	14793.80	702507.81	148134.38	55603.56	264793.38	524660.81	372251.59	340085.22	703654.00	424504.00	112687.77	2560060.50	78223.16	927901.69
Adenine	50155.25	25584.81	37285.79	28484.04	24161.35	51657.22	52093.39	56416.72	21191.63	57726.71	64508.81	41957.33	17839.55	29179.22	21363.96
GDP	95090.88	2285.73	58543.04	18730.79	7007.88	23933.80	53204.02	50019.24	45703.50	110536.04	72452.89	13981.47	250839.92	5997.04	103267.66
CDP	135429.75	9470.54	95094.71	30420.36	0.00	76047.34	98704.22	84074.34	20546.07	102623.70	39531.88	9973.97	219476.11	71574.32	88148.80
CMP	15858.05	2098.05	16207.04	0.00	2564.10	6236.01	17174.22	6903.74	4321.38	22703.66	5954.45	4652.46	46132.07	10577.25	6803.57
Thymidine	83399.16	29114.17	67921.34	62888.05	36950.39	63287.61	85836.13	119747.75	72533.54	38491.29	76319.66	72932.89	101768.37	71690.93	68760.26
UDP	845192.75	153229.05	698250.19	543427.25	206600.95	799932.94	1022719.19	644085.25	537155.81	305719.62	791920.50	529248.25	889314.31	487555.78	437185.50
UMP	75349.62	1935.72	21176.33	3782.11	2674.27	30272.56	68963.22	30505.05	27319.51	121379.50	28171.20	20840.38	300858.25	1375.59	41323.92
IDP	561150.88	171679.67	601078.81	467525.62	252511.69	659510.00	696093.38	628227.94	443135.59	301069.66	625023.62	606000.06	838257.69	533907.88	591827.06
IMP	188656.92	0.00	71011.51	0.00	0.00	24416.20	112525.97	48912.33	27453.82	347586.66	32878.29	3002.07	297455.72	0.00	190877.95
Inosine	46090.16	0.00	13822.82	3025.66	0.00	15279.61	33352.23	4031.36	6736.81	11009.11	9730.88	0.00	87415.75	4016.56	8122.12
Hypoxanthine	218506.02	56792.02	194544.06	69584.23	64029.46	147980.17	153513.19	114125.03	83645.59	183716.89	132099.83	97863.94	660108.25	193767.61	278332.34
(S)(+)-Allantoin	80683.59	90742.16	97635.65	126938.31	66375.69	101992.13	102080.16	121026.69	142946.86	136983.70	134376.19	169692.78	107926.77	126596.96	78201.10
Urate	326944.28	96827.99	376945.47	156039.47	93609.76	290522.97	455562.72	276563.03	140199.06	232405.27	368563.00	347928.28	157774.86	76522.87	228438.70
3',5'-Cyclic IMP	7482022.50	3562286.25	11265904.00	8955885.00	4962998.50	12236447.00	12224885.00	11202299.00	9779622.00	4613275.00	9632438.00	10125308.00	11315003.00	6757799.50	6010958.00
Pyridoxal	25101.23	2310.52	17486.41	1786.82	3700.03	12283.48	17619.24	7322.06	2289.39	9953.41	8812.87	1744.38	50656.55	4162.67	8678.37
UDP-glucose	52824.41	0.00	27855.39	4933.88	0.00	10186.81	47951.98	19464.79	14849.48	32816.33	14418.66	0.00	125560.62	0.00	14719.08
ADP-D-ribose	168444.17	1282.93	99430.06	15098.36	7901.04	60301.26	124573.74	40539.63	34397.00	109499.00	59201.72	8789.89	90360.38	0.00	85126.82
Phosphate	7572936.50	3802785.75	8518519.00	3685058.25	3413998.75	6719930.50	6816566.00	5231883.00	4263710.50	6052862.00	5687138.50	5771769.50	14550073.00	8751842.00	10319297.00
Diphosphate	257331.33	102196.19	232465.67	84666.23	95786.69	213593.58	196279.38	102467.02	84279.69	257182.83	160727.20	141643.36	535149.31	354238.16	282907.03
D-Glucose	14993709.00	8823681.00	13162351.00	12142128.00	8759295.00	11899873.00	14847141.00	17605072.00	12506175.00	10742812.00	15225984.00	13372087.00	18883300.00	13620224.00	15858629.00
D-Glucose 6-phosphate	196812.98	2483.37	151648.47	29881.74	10482.65	62483.57	178448.25	138334.16	98307.02	255832.30	144434.12	25307.86	839396.50	9121.25	226074.70
D-Fructose 1-6-bisphosphate	115343.71	1662.40	41673.54	9060.94	3145.14	38595.86	77136.74	43728.34	23395.17	171659.23	51218.03	8983.02	967140.75	4916.92	93836.15
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	202780.62	2016.52	85338.20	27393.95	10063.10	30824.49	98019.94	98354.96	63366.12	330809.53	137048.02	24136.83	1219794.12	7441.48	272677.88
1-3-Bisphosphoglycerate	2864012.25	3176.77	1670348.88	296468.66	4433.35	1024345.00	3282637.25	959665.31	499221.38	1164715.62	1093400.62	21355.18	7646330.50	308276.28	1300950.00
2/3-Phospho-D-glycerate	1555739.12	734.91	649430.19	80751.10	2742.99	547082.69	1165849.88	314247.78	189534.27	476809.88	361662.91	15641.56	3295673.00	103130.97	305441.62
Phosphoenolpyruvate	263195.28	285.86	108207.40	8776.09	781.10	81076.32	200508.44	48704.77	16750.38	66748.24	53515.02	604.48	558548.00	17919.18	50322.47
Pyruvate	116411.49	61644.04	100463.16	89983.68	82043.95	94427.99	100814.63	122477.34	93409.81	63624.86	75660.40	80665.45	540714.44	103508.96	150731.02
Lactate	3337844.25	1593549.88	2790560.75	2226468.25	1833839.38	2396241.50	3193035.75	3206380.75	2217296.00	2039564.00	2899953.00	2493017.25	8196306.00	3203486.75	4982720.50
Mannitol	320487.84	198096.48	280964.34	371298.34	224042.64	252685.98	317385.03	341324.66	326271.34	210890.23	358661.03	297569.91	802754.94	441709.41	435746.38
D-Ribose	209290.33	122255.12	231096.05	193697.95	140425.20	186226.12	222419.73	254842.00	188802.45	172697.55	218200.00	209194.55	291025.47	172055.25	210508.62
D-Arabitol	23441.73	9700.68	21180.36	15949.63	7305.98	8708.40	12691.63	21021.20	17585.50	5068.48	17539.77	14943.12	36085.81	33030.39	29783.46
Citrate	1872113.12	283414.38	1566463.50	614326.56	312965.84	967514.75	1321704.38	922206.25	732395.00	1375229.38	1449297.38	525066.81	6534305.50	1234826.50	2758271.75
Succinate	156357.20	125271.85	303476.47	228916.75	174979.19	353076.72	302304.91	235789.52	208175.00	172932.23	311273.81	299645.88	826585.19	386695.12	383544.50
Malate	399579.75	72777.48	265582.03	116462.50	104214.05	258981.20	438186.53	197374.77	162049.06	477251.50	279318.00	159505.27	1193398.50	233537.30	339231.56
2-Hydroxyglutarate/Citramalate	29453.17	4931.39	28424.36	4707.71	7932.72	16906.82	29673.19	20323.19	12240.98	21520.95	21742.65	17769.04	117124.00	30657.97	45281.66
6-Phospho-D-gluconate	18437.43	1392.47	13798.40	993.59	1150.54	2930.58	15605.06	4723.62	5589.79	29679.07	16395.36	0.00	99254.07	4548.56	23138.06
alpha-D-Ribose 1-phosphate	119048.10	1885.30	51515.44	9495.57	3030.83	43655.95	76580.09	45698.67	28583.02	107533.66	47708.30	10403.50	386855.38	9590.70	61851.02
Glutathione	3948014.75	13774.14	524471.12	13907.21	25456.69	31996.73	1880995.88	386151.59	224267.50	927033.19	434840.47	129149.81	138463.42	10460.23	200537.75
Glutathione disulfide	222460.75	0.00	120454.97	34730.59	1740.65	115994.87	126888.69	62231.16	38848.34	122727.38	68409.18	7351.64	806414.31	9446.28	59753.14
5-Oxoproline	134224.47	23526.54	105206.44	33080.70	31508.13	76920.23	123359.71	66855.68	34755.67	105681.53	85035.05	56491.96	22068.44	66165.28	89400.29
S-Glutathionyl-L-cysteine	21007.98	0.00	24053.16	3655.80	0.00	3966.35	16211.28	7081.80	8916.44	16017.79	6413.31	0.00	77381.00	7729.10	20297.74
Dehydroascorbate	80715.43	14184.44	51338.59	40096.92	19572.29	37831.19	70050.72	54467.77	47150.89	80629.88	75729.85	31987.02	248064.05	52245.13	124001.19
N-Acetylneuraminate	67545.26	16193.16	49343.46	20473.62	13295.57	42984.62	64276.03	32715.65	23909.77	48596.49	36138.06	37051.36	127915.76	59811.99	43260.57
N-Glycoloyl-neuraminate	19538.63	774.48	12024.88	5017.46	0.00	12833.29	20449.81	8910.29	7415.15	26386.82	12671.58	0.00	54105.67	15426.98	13387.38
alpha-D-Glucosamine 1-phosphate	65823.38	0.00	41822.79	4162.91	0.00	16457.07	36160.42	20359.38	11412.65	29778.21	17511.84	4136.16	110379.77	4507.94	21628.56
1-4-beta-D-Xylan	218896.00	120345.91	193228.75	201113.00	152713.86	178894.38	235648.89	262693.44	202237.62	157353.20	236309.70	194524.44	266871.75	179374.58	213267.30
UDP-N-acetyl-D-glucosamine	51729.61	1346.44	45817.42	19813.60	3603.83	18338.36	53131.50	34933.40	33041.00	87163.19	54440.71	16173.67	158213.14	0.00	52219.58
Glycolate	136890.77	164971.98	133729.73	157371.55	148095.70	163452.86	175019.12	174242.48	101780.62	258943.67	162687.45	157209.42	134065.20	93047.06	119519.72
Carnosine	0.00	10941.43	5000.81	17487.03	6332.00	7649.51	4954.86	17505.44	10296.76	10663.87	5945.74	19823.89	14287.48	7618.36	4869.74
Phosphocreatine	55552.05	0.00	42383.46	14769.08	5317.07	27685.80	32133.91	28942.31	36503.28	51238.00	43401.19	7332.31	171608.00	0.00	56804.19
quinolinic acid	21551.69	3013.88	26842.03	14235.89	6455.27	25411.79	24636.99	19929.96	10290.48	22409.12	38770.54	15935.05	0.00	0.00	7650.53
Glycerol 3-phosphate	133201.34	2607.07	51291.80	9078.37	5187.96	57068.50	104763.65	29669.08	21642.12	45117.43	33095.29	6874.72	235791.50	15730.36	36484.94
Ethanolamine phosphate	105867.00	2449.01	98246.54	33606.54	17121.38	27963.45	113522.51	63602.62	67012.19	174728.11	68719.42	25779.20	248731.67	23978.17	110204.59
Nonanoic acid (pelargonate)	1256654.75	1284328.88	1266634.38	1736288.00	2407214.75	1438134.88	1442380.00	1753624.12	1421924.62	755517.25	1181980.50	1458227.12	1457327.00	888962.00	950073.44
Decanoic acid (caprate)	710024.31	610773.44	830816.56	825810.00	894891.06	683764.50	829460.06	793737.31	609507.56	483000.16	1067352.62	881783.50	1084053.50	550953.44	720718.69
Dodecanoic acid (lauric acid)	323223.97	338713.84	401158.88	560709.81	562175.62	448004.41	331745.97	391927.53	451929.75	318107.84	391672.75	646604.19	682175.31	317082.50	312644.22
Tetradecanoic acid (myristic acid)	960500.69	981109.50	1227495.38	1671398.88	1339615.75	1410891.62	1212993.88	1179656.12	1219466.38	1092952.00	884129.69	1400347.88	1590671.12	1054305.88	933608.00
Hexadecanoic acid (palmitic acid)	16114149.00	22237812.00	23237064.00	22924358.00	34292884.00	19796016.00	19985980.00	21252176.00	18094534.00	18313574.00	16423165.00	19281856.00	21582826.00	15158445.00	19757544.00
Octadecanoic acid (stearic acid)	3322459.25	2961064.75	5256431.50	3974332.75	2896466.75	3832973.75	3359656.25	2716938.25	4073456.00	2904970.25	3148607.25	5038414.00	5369451.50	3402129.25	2347368.25
Tetradecenoic acid (myristoleic acid)	61088.45	43580.23	53734.85	75810.43	56673.78	50348.11	51336.11	39734.21	60685.11	32838.71	38434.41	70375.03	131768.67	32270.44	37102.39
Hexadecenoic acid (Palmitoleic acid)	486004.47	288335.84	565718.19	392224.97	417151.41	436196.66	626314.50	496015.16	351644.84	293716.22	451759.72	394583.47	1714277.38	324175.09	460923.50
Octadecenoic acid (Oleic acid)	4314890.50	874710.50	3810187.00	1635593.00	1564034.50	2652329.25	3808000.00	2349721.50	2135736.75	1679910.62	2609933.50	1755973.38	12994268.00	2804537.75	2739395.75
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	5304522.00	832524.69	3759978.75	1599066.00	1073999.88	2907043.25	4663782.50	2676912.50	2000449.38	1736586.38	2720738.75	2410167.50	15230548.00	3734158.00	3230970.00
a-Linolenic acid (Octadecatrienoic acid)	241348.30	35748.64	166239.08	93521.03	40255.86	168985.61	157124.92	115668.75	107795.55	66532.71	114740.04	98933.77	751518.56	161505.31	122253.32
Arachidonic acid (Eicosatetraenoic acid)	2986386.75	1140218.62	1669958.38	1552534.12	1127941.38	4218420.50	4362971.50	1889895.62	1334165.88	1087813.38	1286053.50	2132232.00	5152055.00	3824666.25	2057316.00
Docosahexaenoic acid	2412361.75	679490.94	1335083.12	644606.12	875685.25	1645285.12	1611035.38	930282.00	1107394.12	662736.06	897817.50	1110963.38	6411658.00	1519660.12	1468864.00
Eicosapentaenoic acid	96740.27	33210.21	30771.25	43924.33	42745.75	138805.80	82853.03	37636.78	46894.97	18589.64	24605.52	50693.69	179951.61	102104.25	45349.89
(8Z-11Z-14Z)-Icosatrienoic acid	363750.09	59162.53	200507.00	119227.44	77819.40	205931.06	323662.97	141222.55	123832.38	94347.10	124309.96	146932.56	651451.69	189747.92	167138.77
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	320793.09	70859.79	153990.06	106771.34	90168.07	190949.88	289995.41	166511.80	120623.59	103596.69	151313.17	134898.73	653578.69	212341.42	192055.25
Hemine	15825.02	4332.25	14349.24	8638.70	2457.01	9019.08	10982.68	10272.68	7177.62	8233.94	11478.79	3787.40	10020.99	13592.86	12783.58
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGGID	parent	medRt
glycine	C00037	74.0244	0.6580
ATP	C00002	505.986328	0.536
ADP	C00008	426.020386	0.563
Adenine	C00147	134.046646	0.711
GDP	C00035	442.015167	0.551
CDP	C00112	402.004425	2.141
CMP	C00055	322.042511	0.566
Thymidine	C00214	241.080475	0.669
UDP	C00015	402.99707	0.781
UMP	C00105	323.028381	0.608
IDP	C00104	427.00531	0.559
IMP	C00130	347.038208	0.609
Inosine	C00294	267.071014	0.596
Hypoxanthine	C00262	135.029358	0.593
(S)(+)-Allantoin	C02350	157.036072	0.676
Urate	C00366	167.020218	0.645
3',5'-Cyclic IMP	C00943	329.028961	0.535
Pyridoxal	C00250	166.050262	1.789
UDP-glucose	C00029	565.045105	0.545
ADP-D-ribose	C01882	558.061707	0.584
Phosphate	C00009	96.969231	0.594
Diphosphate	C00013	176.935089	0.59
D-Glucose	C00031	179.055313	0.664
D-Glucose 6-phosphate	C02965	259.021301	0.573
D-Fructose 1-6-bisphosphate	C00354	338.987274	0.523
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.989777	0.584
1-3-Bisphosphoglycerate	C00236	264.950836	0.524
2/3-Phospho-D-glycerate	C00631	184.984756	0.536
Phosphoenolpyruvate	C00074	166.974396	0.529
Pyruvate	C00022	87.008377	0.674
Lactate	C01432	89.02401	0.652
Mannitol	C00392	181.070984	0.667
D-Ribose	C00121	149.045013	0.671
D-Arabitol	C01904	151.060547	0.691
Citrate	C00158	191.018951	0.541
Succinate	C00042	117.018799	0.567
Malate	C00149	133.013672	0.557
2-Hydroxyglutarate/Citramalate	C02630	147.029266	0.559
6-Phospho-D-gluconate	C00345	275.015717	0.554
alpha-D-Ribose 1-phosphate	C00620	229.010849	0.581
Glutathione	C00051	306.075226	0.637
Glutathione disulfide	C00127	611.141785	0.547
5-Oxoproline	C01879	128.03476	0.634
S-Glutathionyl-L-cysteine	C05526	425.078766	0.582
Dehydroascorbate	C05422	173.008347	0.536
N-Acetylneuraminate	C00270	308.097473	0.601
N-Glycoloyl-neuraminate	C03410	324.092377	0.598
alpha-D-Glucosamine 1-phosphate	C06156	258.037354	0.59
1-4-beta-D-Xylan	C02352	131.034424	0.685
UDP-N-acetyl-D-glucosamine	C00043	606.071716	0.549
Glycolate	C00160	75.008438	0.701
Carnosine	C00386	225.097763	0.692
Phosphocreatine	C02305	210.027588	0.542
quinolinic acid	C03722	166.016785	0.654
Glycerol 3-phosphate	C00093	171.005417	0.582
Ethanolamine phosphate	C00346	140.01123	0.621
Nonanoic acid (pelargonate)	C01601	157.122864	2.183
Decanoic acid (caprate)	C01571	171.138306	2.273
Dodecanoic acid (lauric acid)	C02679	199.169449	2.481
Tetradecanoic acid (myristic acid)	C06424	227.200668	2.774
Hexadecanoic acid (palmitic acid)	C00249	255.231857	3.208
Octadecanoic acid (stearic acid)	C01530	283.263123	2.121
Tetradecenoic acid (myristoleic acid)	C08322	225.185013	2.537
Hexadecenoic acid (Palmitoleic acid)	C08362	253.216232	2.843
Octadecenoic acid (Oleic acid)	C00712	281.247437	3.25
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.231781	2.886
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.216064	2.65
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.231659	2.772
Docosahexaenoic acid	C06429	327.231567	2.66
Eicosapentaenoic acid	C06428	301.216003	2.573
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.247314	2.994
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.247223	2.798
Hemine	C06767	650.136169	4.014
METABOLITES_END
#END