#METABOLOMICS WORKBENCH juliehaines_20230221_075619 DATATRACK_ID:3752 STUDY_ID:ST002486 ANALYSIS_ID:AN004059 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        	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 Orbitrap Exploris 480
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
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 3.5 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
L-alanine	531950.56	141772.23	479639.09	320213.62	355456.47	433195.09	447431.16	379703.91	313103.78	432011.50	593276.75	516931.09	271158.41	268674.91	298804.91
L-arginine	728078.19	255536.77	578197.81	440177.53	266430.19	533075.56	525444.69	585695.06	461633.72	608931.44	551662.44	301295.12	936755.81	664373.12	520425.09
L-asparagine	138003.11	109985.34	93466.73	81125.90	99694.46	106106.15	80770.76	75533.37	83446.84	95315.20	90283.80	58982.08	59533.62	71066.57	61206.26
L-aspartate	168033.39	61316.00	119500.46	115483.31	116183.31	70192.24	168802.31	128884.26	164917.94	342735.72	122236.62	125598.35	99219.84	49071.80	38030.06
L-glutamate	557721.25	243250.88	509588.62	456173.41	524816.31	381205.38	463703.25	674999.69	562701.56	896805.06	654277.06	523645.53	497379.41	351758.16	327221.53
L-histidine	68474.76	58143.37	89521.18	78824.10	61271.64	125048.91	85503.94	113044.44	87561.84	70773.00	98076.16	147773.27	112819.31	129731.41	148589.23
L-leucine/isoleucine	703046.69	549918.81	646632.94	651578.31	469752.16	680726.75	803536.69	721199.75	772035.81	790496.56	464557.84	667980.44	2815462.25	1014336.00	992122.75
L-lysine	248534.80	57269.18	174339.23	74383.40	96960.34	125395.95	200154.67	121359.99	78891.29	122918.85	153521.47	117349.31	286208.28	91323.34	197527.17
L-methionine	67919.23	51757.00	50985.83	54954.49	39588.18	45422.41	78123.72	76693.68	95998.04	118026.27	44917.47	53993.14	229697.58	68223.05	77908.87
L-phenylalanine	974442.06	10937.67	529895.75	64288.63	26747.18	331948.25	595712.25	120158.45	141860.80	244371.19	313280.44	72468.16	1926139.12	98061.01	363912.59
L-serine	46515.59	39634.14	55481.14	50552.56	92377.15	33187.62	76890.48	51186.07	51206.86	107167.04	69798.87	59190.97	46216.36	30063.31	32471.95
L-threonine	121093.81	65355.86	129602.57	90816.63	138710.73	118589.66	141279.77	128999.29	96582.26	142606.42	177949.67	113861.72	145422.78	86902.73	45911.46
L-tryptophan	2792906.75	200960.05	2239936.25	579890.31	329338.81	1388190.88	2156060.25	1039968.00	620215.50	876614.19	1555463.62	885097.31	11574093.00	1333235.62	2370161.75
L-tyrosine	257641.17	253254.67	283424.34	281982.25	221017.38	238729.52	344147.69	301599.41	404234.59	356186.16	220809.80	289045.84	723966.06	468591.84	274660.97
L-valine	11354033.00	3599408.25	10793309.00	4728426.50	3427079.00	9484392.00	11663151.00	7972305.50	6984206.50	5676280.00	8776785.00	7760297.50	14181197.00	11836807.00	11402657.00
AMP	2902903.00	43359.15	987329.31	357228.38	92544.59	778002.19	2388971.00	1104696.50	1030402.69	2245207.75	705128.25	186087.83	5643862.00	374287.59	621437.62
GMP	524770.31	2656.52	142006.61	25852.16	4408.12	131183.62	220493.08	119234.85	75200.54	201485.36	117455.41	14099.98	870453.94	7775.46	83368.57
Xanthine	57646.93	3571.10	27945.09	10331.09	8042.01	22246.03	31709.59	21236.35	18374.08	34779.50	32602.62	13114.69	99331.50	7615.89	32829.09
Allantoate	43579.06	10698.51	25847.81	13343.43	20898.91	42227.39	56345.36	25757.73	23883.44	29617.71	48065.47	47207.09	79219.26	38057.14	58435.16
Nicotinate ribonucleotide	1064902.38	8643.29	1487124.00	23622.27	143184.05	1208542.50	1036300.56	87737.19	70710.28	84149.88	1317253.62	1008174.50	4131115.25	2204268.75	3389202.00
Maltotriose	139466.33	228727.00	142024.94	186620.61	154706.56	127688.23	136665.58	254502.80	214004.33	151114.70	160708.92	137164.27	158829.17	308211.72	108403.41
D-Rhamnose	164908.33	211966.02	250816.38	166357.44	422265.75	267357.97	178060.48	419121.78	130723.25	172242.64	185722.67	119869.25	132975.94	531284.56	265701.41
gamma-Glutamyl-gamma-aminobutyrate	25989.95	4794.58	44555.29	2177.32	6538.36	32836.53	26074.73	6334.47	7864.12	9092.86	36895.42	26721.46	51721.30	26881.29	48525.20
Ornithine	58053.31	6256.67	47056.05	18785.60	26934.36	38691.10	60178.39	31306.55	33320.40	33616.11	52962.06	45095.70	63410.52	32354.93	52463.71
Putrescine	27014.69	0.00	15037.53	7682.27	2888.16	8447.29	27589.07	19417.18	9758.03	32881.67	22174.36	7689.56	57691.50	3719.45	22253.92
Spermidine	837907.00	29305.14	531330.94	145378.14	33483.07	307774.12	1042313.81	238074.05	152727.12	314437.81	359446.91	248985.23	5391752.00	411252.59	624444.44
Spermine	69001.20	9144.18	72845.22	12257.80	6192.07	37358.15	102602.98	28692.46	10633.23	20306.17	73309.58	60947.89	1562338.62	163739.88	127462.46
CMP-N-acetylneuraminate	57876.07	0.00	36406.80	12396.58	4461.42	39429.34	56998.81	34661.03	18015.66	46466.62	22035.58	0.00	142881.52	5219.06	7022.78
Creatinine	2025851.12	637552.44	2495224.50	837497.00	591873.69	3845337.75	2282479.00	1545205.62	717455.81	624292.44	2260999.25	1306984.88	2159420.00	5468403.50	3201528.00
Pantothenate	155809.98	43653.71	154319.75	74662.90	47533.39	149461.22	143984.77	100303.01	73522.52	61808.18	133566.55	113401.38	474884.28	211560.19	233347.70
Taurine	698260.00	86168.79	591856.56	510481.00	423941.28	205605.61	477500.91	705209.56	987411.50	1650947.12	699662.25	239394.42	1285066.88	64250.39	643553.75
Anthranilate	59072.07	21596.65	90834.34	34772.64	32668.96	64714.69	89729.37	55519.29	35676.73	67795.85	71512.23	45132.64	127370.24	80812.05	60742.00
g-Oxalo-crotonate	175727.33	6286.01	88141.04	29140.73	21311.93	144691.23	192730.33	121305.52	63651.65	127830.05	72928.75	80081.88	319441.41	162193.38	91855.03
2-Aminomuconate	11370.79	1283.63	7970.62	3225.62	1238.69	1807.31	6592.30	5448.30	6549.22	7730.13	10420.46	4053.39	26436.18	1508.97	12070.95
L-Adrenaline	55943.98	87404.03	25403.20	13727.85	18245.16	26639.95	49558.34	16841.77	96479.75	19577.55	13092.31	11049.10	57293.20	5648.48	17152.16
Dopamine	38720.63	4528.18	22428.23	12262.36	3483.67	25812.52	30694.78	17016.92	7207.77	9226.43	23730.03	5330.95	27097.58	8555.92	15764.54
Ectoine	69899.27	10043.57	100879.31	15583.68	28366.98	102412.02	69494.95	17443.40	16869.01	21382.46	101581.53	93641.74	100650.73	83482.77	140213.70
N-Methylethanolamine phosphate	318942.03	319139.34	258776.89	329910.66	358776.91	326857.88	266444.91	270860.34	314485.22	315956.88	306815.66	260369.75	176928.02	234051.38	254152.27
Sphingosine	18718106.00	192887.12	10803748.00	1567245.38	480970.25	8372062.00	10372284.00	3534145.25	3041008.00	4736948.50	5778664.50	609148.19	17530862.00	1370969.12	7858080.00
Acetylcholine	785720.75	259805.92	492852.97	245786.45	214365.86	278414.91	936826.25	272093.75	227438.33	210902.08	294907.53	272352.09	1723674.88	245431.42	371179.75
Choline	13953261.00	2527051.25	12625785.00	5942474.50	3093314.00	7834682.00	11795252.00	11073961.00	7826524.50	10523440.00	10819733.00	7094032.50	51351924.00	9450607.00	16552815.00
L-Carnitine	16196324.00	1367586.50	9594304.00	2539736.00	1544312.00	6833413.50	11058037.00	3734648.00	3643221.00	5561823.50	6811794.50	1903991.00	31213062.00	7995354.50	13998411.00
acetyl-carnitine (acyl-C2)	43260812.00	718017.69	20645836.00	5913034.50	2350742.75	9185233.00	31482362.00	12787376.00	8080448.00	19734880.00	17486668.00	3638877.25	88684424.00	3770216.00	21351658.00
propionyl-carnitine (acyl-C3)	787604.19	153669.86	681131.75	330565.28	220233.58	579144.31	781096.81	494690.75	407082.34	523378.00	577319.50	410977.34	1651235.38	535113.00	829854.00
butanoyl-l-carnitine (acyl-C4)	80944.91	41565.21	74970.38	54970.57	24843.77	72379.04	88395.31	69163.23	51383.45	41058.77	72992.74	63794.96	215791.02	124814.84	129890.48
acyl-C4-OH	460102.34	27089.30	235453.50	80685.74	60318.95	82982.76	310073.84	141970.16	106261.66	202614.92	241523.42	75996.19	546279.19	70336.95	226389.70
acyl-C4-DC	594012.75	13613.85	249558.58	39322.52	17874.91	209864.27	456012.41	135839.45	66771.73	167466.02	111169.56	35533.14	728512.81	53306.70	78348.48
acyl-C5-OH	166312.09	12648.14	90059.22	38412.14	24123.43	75523.70	151447.70	53370.34	62245.70	108895.81	85477.70	44096.92	255383.50	34956.70	84582.27
O-tetradecanoyl-L-carnitine (acyl-C14)	328248.31	24810.01	274741.84	93169.52	27440.47	156771.39	558279.94	209249.62	116501.19	223567.00	202101.08	59256.70	1213035.00	97447.91	274344.41
Tetradecenoyl Carnitine (acyl-C14:1)	29430.32	4550.26	31508.62	20071.91	6032.07	25880.64	36978.45	23533.58	13831.42	20642.52	19597.01	5326.15	99956.82	22924.42	26738.66
L-Palmitoylcarnitine (acyl-C16)	24592998.00	249984.75	11063467.00	2892332.00	233895.39	10427521.00	28865608.00	11621381.00	4750211.50	8518235.00	4944704.50	481461.88	52190492.00	3522981.75	6491284.50
Hexadecenoyl-carnitine (acyl-C16:1)	177042.80	19567.68	125126.84	40799.44	20397.56	110556.81	261268.45	104765.30	49880.93	86495.97	53069.38	26937.95	618279.56	70235.58	94019.63
Octadecanoyl-L-carnitine (acyl-C18)	9505992.00	109050.23	4888307.50	597541.94	159648.45	4511230.00	9691028.00	4372362.50	2010366.00	3359721.25	1993630.00	243876.25	24019882.00	1355185.38	2369859.25
O-octadecenoyl-L-carnitine (acyl-C18:1)	6974621.50	105827.52	3173462.25	846452.56	137354.17	3319143.00	5860582.50	2782144.00	1301098.12	2134910.00	1237564.88	153434.67	14362056.00	1227150.12	1764029.38
acyl-C18:2 (Linoleoyl-CoA)	1148894.38	7796.10	538741.56	112171.98	33351.10	586376.56	1368808.38	405978.28	183667.95	354251.41	185495.38	34195.67	3076838.75	189429.33	263021.84
acyl-C20:4	617926.56	9172.89	307743.00	98938.23	24833.41	272638.75	488685.03	270985.38	145871.08	283734.75	214091.64	46770.68	1740945.62	97167.48	224086.83
Biliverdin	156460.84	124900.96	187439.30	85108.85	217913.80	135474.28	91361.16	65075.75	98807.37	101843.16	157931.00	71581.48	81339.72	130499.94	95792.37
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGGID	m/z	r.t.
L-alanine	C00041	90.0543	0.6600
L-arginine	C00062	175.1175	0.6360
L-asparagine	C00152	133.0625	2.1780
L-aspartate	C00049	134.0438	0.6640
L-glutamate	C00025	148.0593	0.6590
L-histidine	C00135	156.0756	0.6840
L-leucine/isoleucine	C00123	132.1010	0.8050
L-lysine	C00047	147.1117	0.6070
L-methionine	C00073	150.0572	0.7240
L-phenylalanine	C00079	166.0850	2.0480
L-serine	C00065	106.0492	0.6540
L-threonine	C00188	120.0647	0.6590
L-tryptophan	C00078	205.0956	1.7740
L-tyrosine	C00082	182.0797	0.7190
L-valine	C00183	118.0855	0.6750
AMP	C00020	348.069122	0.686
GMP	C00144	364.062531	0.747
Xanthine	C00385	153.038193	0.578
Allantoate	C00499	177.059631	0.626
Nicotinate ribonucleotide	C01185	337.059357	0.744
Maltotriose	C01835	505.177246	2.201
D-Rhamnose	C01684	165.074524	1.854
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.111694	0.754
Ornithine	C01602	133.096176	0.615
Putrescine	C00134	89.106728	0.609
Spermidine	C00315	146.164078	0.586
Spermine	C00750	203.22142	0.591
CMP-N-acetylneuraminate	C00128	615.150818	0.7
Creatinine	C00791	114.06543	0.674
Pantothenate	C00864	220.116226	1.74
Taurine	C00245	126.021034	0.685
Anthranilate	C00108	138.05397	0.682
g-Oxalo-crotonate	C03453	159.026535	0.715
2-Aminomuconate	C02220	158.046616	0.582
L-Adrenaline	C00788	184.095062	0.709
Dopamine	C03758	154.085083	1.854
Ectoine	C06231	143.08046	0.772
N-Methylethanolamine phosphate	C01210	156.040924	0.621
Sphingosine	C00319	300.287384	2.017
Acetylcholine	C01996	146.11647	0.694
Choline	C00114	104.106285	0.654
L-Carnitine	C00318	162.111221	0.658
acetyl-carnitine (acyl-C2)	C02571	204.121445	0.707
propionyl-carnitine (acyl-C3)	C03017	218.137039	0.708
butanoyl-l-carnitine (acyl-C4)	C02862	232.152481	1.757
acyl-C4-OH	HMDB13127	248.147385	0.708
acyl-C4-DC	HMDB13133	262.126617	0.712
acyl-C5-OH	ac107	262.162933	0.705
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.308594	2.023
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.292358	1.998
L-Palmitoylcarnitine (acyl-C16)	C02990	400.339081	2.079
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3237	2.035
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.370178	2.139
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.354645	2.086
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.338989	2.043
acyl-C20:4	ac125	448.338226	2.043
Biliverdin	C00500	583.244446	2.527
METABOLITES_END
#END