#METABOLOMICS WORKBENCH juliehaines_20230221_084725 DATATRACK_ID:3753 STUDY_ID:ST002487 ANALYSIS_ID:AN004061 PROJECT_ID:PR001607
VERSION             	1
CREATED_ON             	February 21, 2023, 9:03 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 spleen and lymph node T-cell
ST:STUDY_TITLE                   	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. Spleen and associated lymph nodes were
ST:STUDY_SUMMARY                 	collected at time of sacrifice and sorted for CD8+ T-cells. The obtained T-cells
ST:STUDY_SUMMARY                 	were profiled by mass 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           	-	MSL-1	factor:Untrx	RAW_FILE_NAME=AG-23-MSL-1-r4
SUBJECT_SAMPLE_FACTORS           	-	MSL-2	factor:Untrx	RAW_FILE_NAME=AG-23-MSL-2-r5
SUBJECT_SAMPLE_FACTORS           	-	MSL-3	factor:Untrx	RAW_FILE_NAME=AG-23-MSL-3-r6
SUBJECT_SAMPLE_FACTORS           	-	MSL-4	factor:RT	RAW_FILE_NAME=AG-23-MSL-4-r13
SUBJECT_SAMPLE_FACTORS           	-	MSL-5	factor:RT	RAW_FILE_NAME=AG-23-MSL-5-r9
SUBJECT_SAMPLE_FACTORS           	-	MSL-6	factor:RT	RAW_FILE_NAME=AG-23-MSL-6-r7
SUBJECT_SAMPLE_FACTORS           	-	MSL-7	factor:IL2v	RAW_FILE_NAME=AG-23-MSL-7-r12
SUBJECT_SAMPLE_FACTORS           	-	MSL-8	factor:IL2v	RAW_FILE_NAME=AG-23-MSL-8-r15
SUBJECT_SAMPLE_FACTORS           	-	MSL-9	factor:IL2v	RAW_FILE_NAME=AG-23-MSL-9-r14
SUBJECT_SAMPLE_FACTORS           	-	MSL-10	factor:RT+IL2v	RAW_FILE_NAME=AG-23-MSL-10-r1
SUBJECT_SAMPLE_FACTORS           	-	MSL-11	factor:RT+IL2v	RAW_FILE_NAME=AG-23-MSL-11-r8
SUBJECT_SAMPLE_FACTORS           	-	MSL-12	factor:RT+IL2v	RAW_FILE_NAME=AG-23-MSL-12-r11
SUBJECT_SAMPLE_FACTORS           	-	MSL-13	factor:aCD25	RAW_FILE_NAME=AG-23-MSL-13-r10
SUBJECT_SAMPLE_FACTORS           	-	MSL-14	factor:aCD25	RAW_FILE_NAME=AG-23-MSL-14-r3
SUBJECT_SAMPLE_FACTORS           	-	MSL-15	factor:aCD25	RAW_FILE_NAME=AG-23-MSL-15-r2
#COLLECTION
CO:COLLECTION_SUMMARY            	Spleens of C57BL/6 mice were homogenized to a single cell suspension by mashing
CO:COLLECTION_SUMMARY            	the spleen through a 70 uM cell strainer, and the erythrocytes were lysed with
CO:COLLECTION_SUMMARY            	ACK (ammonium-chloride-potassium) lysis buffer for 3 min at RT. CD8 T cells were
CO:COLLECTION_SUMMARY            	sorted with a CD8-negative selection Stemcell isolation kit following
CO:COLLECTION_SUMMARY            	manufacturer instructions. Cells were washed with PBS at 1200RPM, 4degC for 10
CO:COLLECTION_SUMMARY            	minutes and pellets were flash frozen.
CO:SAMPLE_TYPE                   	Spleen; T-cells
#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.
#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	MSL-1	MSL-2	MSL-3	MSL-4	MSL-5	MSL-6	MSL-7	MSL-8	MSL-9	MSL-10	MSL-11	MSL-12	MSL-13	MSL-14	MSL-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	6220456	117104	67206	232560	209320	136396	1903167	203713	758283	372548	161126	568129	72993	307703	41451
L-arginine	2886038	191098	457760	341649	1918120	624038	2583023	896678	1808375	1585220	1158713	2625003	346805	1450789	289284
L-asparagine	794468	4887	3822	7360	14597	6429	302934	11431	71365	34281	19935	47180	1106	19273	0
L-aspartate	3201557	75990	105104	55061	274961	46707	1857177	295597	774993	476964	202489	502550	218718	282114	96994
L-glutamate	7578056	214302	192026	325565	608511	169620	3559566	451774	1501267	778142	366914	835883	166203	526636	229258
L-glutamine	1612133	272552	19963	229407	45368	84006	471571	49128	136689	68894	29231	83019	8462	116132	11504
glycine	1239623	10735	23514	20886	65159	21283	718253	90323	236076	154441	69852	172582	43856	73421	13812
L-histidine	710123	49858	20481	65561	42014	43961	165468	11304	58459	24712	17074	82709	11444	25335	9395
L-leucine/isoleucine	10456415	325719	183455	769155	1159944	394607	3938987	556164	1665555	783760	498344	1547486	136166	902696	217865
L-lysine	2702733	35898	88980	73284	477946	114755	690459	120055	246987	218934	227769	382202	65169	222843	116629
L-methionine	6181472	34928	53995	80290	420220	94438	1910100	272219	998755	412832	200108	720949	70971	415375	64399
L-phenylalanine	2734763	65302	123115	106958	825918	126174	820303	179280	421134	299674	287310	506307	57061	277735	211003
L-serine	1555051	31735	10217	50684	33883	10585	662047	16396	154625	71373	27721	103289	14675	38132	4371
L-threonine	2453774	50177	23451	77141	71923	49482	1057199	86094	282792	131270	56025	251214	17327	105852	6806
L-tryptophan	5338840	209066	589131	304742	1577107	642589	1146148	448310	754948	1034001	912880	1949160	210137	597696	555969
L-tyrosine	6320108	154481	100482	326924	461403	171455	1934298	424388	1079202	786238	320510	1122202	98129	439945	152537
L-valine	13710311	4825861	4195560	4782457	9913964	5772354	7666969	3873959	7077381	4421966	2255006	5793172	2057224	3259788	1341740
AMP	10700347	99837	2739896	97465	7348932	718935	13191443	9205981	12274212	11914684	5128408	7972368	2445888	7013712	2420616
Guanine	164776	10241	12803	10933	92813	21997	92410	65223	55080	57569	39841	57455	14407	55591	14406
CMP	1918860	1266	49836	1762	492682	141943	419078	126255	396420	194970	92704	518185	27046	222424	46817
UMP	632148	1931	162664	1485	481348	57163	455029	331798	518187	389670	336882	279722	154116	347368	141874
Uracil	546748	10427	9495	12574	43464	18339	178662	18524	58313	32503	31239	91682	16334	23042	8594
ADP-D-ribose	8725	6361	44651	1427	159220	14842	18214	25685	7916	21167	27333	1845	36105	56191	60729
Maltotriose	18461	58721	91332	89442	107517	94869	54092	47669	14584	283876	267863	275127	96758	37714	116567
Glutathione	25936742	295919	1557647	76250	5976130	409371	13584976	4631759	6874351	6103348	2770444	5555686	1548026	2952192	1515883
Glutathione disulfide	819488	1314	25503	4266	87725	49337	175618	3538	54348	14999	27042	69966	4056	10020	17786
5-Oxoproline	864420	248684	78470	156055	103808	152843	386431	111698	174597	97140	87319	338064	160492	139449	64060
Cys-Gly	172276	0	18621	0	42660	0	92242	32032	35564	36951	39356	38235	22017	78742	18518
gamma-L-Glutamyl-L-cysteine	101064	1947	2314	1197	12832	3784	36884	6082	12950	13148	9365	16958	2960	13600	2336
gamma-L-Glutamyl-D-alanine	68365	6207	0	15465	11875	3417	69745	3925	20235	1833	1745	5044	2358	9357	0
gamma-Glutamyl-gamma-aminobutyrate	32799	1843	2617	6247	23527	2481	33607	5286	24145	2459	7406	4458	3528	28695	0
10-Formyldihydrofolate	33446	0	5755	0	24993	3699	43005	18834	25791	17863	34891	38656	5741	16730	15798
Ornithine	72527	7496	17369	9681	24394	7188	12338	1443	4630	5240	3567	18672	7301	3172	9824
L-Citrulline	71805	116296	5764	75652	7645	26904	31722	2964	4844	3037	0	12423	3401	6589	0
Putrescine	65125	3976	55086	1536	176011	28470	16464	61509	34676	58260	120947	89124	28207	39694	93300
Spermidine	1678123	101493	3449256	50392	7571528	592068	387369	1210908	1037935	2193801	4989668	4177795	1292035	1814572	5471986
Spermine	395696	34565	1837914	25263	3708287	234403	468818	423136	320794	799525	2301906	1535596	473717	1049849	3661926
Carnosine	76086	4703	0	9864	19706	7406	20225	6442	16107	10427	8290	7759	1160	15639	1470
N-Acetylornithine	485634	87036	18035	226339	99273	33056	261698	55002	134758	86873	45569	47613	73454	174496	6317
Guanidinoacetate	514437	1690	0	2845	21864	11225	91144	5008	35875	3719	5228	31087	4754	19433	0
trans-4-Hydroxy-L-proline	296829	50405	28692	58541	132154	46562	79560	31271	45941	29514	23501	59746	21121	56635	20703
Taurine	4179572	58473	153904	57283	632251	128955	2657180	294083	932138	578610	342335	726023	139303	468962	145604
L-Methionine S-oxide	42586	36921	4477	47101	25952	29767	51760	21268	65342	32172	25323	44684	17552	49804	12576
Indole-3-acetate	1862356	1352	102274	3528	552926	24980	464950	142965	250177	353619	396630	600074	39330	181878	81010
Anthranilate	45764	30018	15725	24792	20862	39388	33838	13269	19385	20588	0	25345	18767	10219	0
Picolinic acid	26066	6539	36425	4784	24619	11315	4502	5470	5830	11672	9122	8923	6732	7250	8330
g-Oxalo-crotonate	2040444	18681	79044	0	424181	271208	717557	553059	1127992	772723	286535	1033103	80421	770462	82549
N-Methylethanolamine phosphate	339496	238225	208007	280593	169994	213602	874780	273381	280617	286798	161104	231348	233869	239588	222772
Sphingosine	2996104	93350	550392	153366	3386221	1115003	790542	552892	883834	787194	677675	855680	282901	911272	919344
Acetylcholine	1817530	292094	517329	250382	1565366	309270	340270	431102	741627	704957	540062	895015	350734	461857	488864
Choline	44515244	1664388	8246107	2188391	27507486	3933377	18283918	6206096	11012769	15138040	7945600	14634781	4736158	13159501	11822199
L-Carnitine	30765662	1248290	15328896	1277171	22845830	5773059	16198273	11548604	9020677	15621211	18000486	26093726	11066147	18237600	11592936
acetyl-carnitine (acyl-C2)	64434868	1653252	16912392	996891	65644676	6980929	22774702	21259736	28204048	39669068	16935490	24381576	14787145	14972725	26796010
propionyl-carnitine (acyl-C3)	1823762	360612	1288071	219465	3068189	766958	978207	2938107	1532250	2496132	1877634	1028233	1470381	1501436	1900977
butanoyl-l-carnitine (acyl-C4)	50558	31024	62135	44847	176102	63110	29541	83860	49989	92887	74013	66513	35399	43936	113227
acyl-C4-OH	2198011	32822	233798	24148	1370427	174000	720620	390314	794811	885264	485270	767747	205907	375726	273308
acyl-C4-DC	188302	17732	22835	20810	79163	17438	70250	19978	55440	26869	22182	78627	26502	36047	15398
acyl-C5-OH	629968	30071	78502	13857	222964	48903	234977	117041	193734	184654	140037	259923	61189	165620	43195
hexanoyl-L-carnitine (acyl-C6)	56193	12491	49457	40904	291625	49962	9855	102202	28361	78459	20798	35739	50355	15232	110096
O-dodecanoyl-carnitine (acyl-C12)	16572	3976	7772	7838	59532	9629	4131	26194	4122	31417	6527	12037	3782	8979	26979
O-dodecenoyl-carnitine (acyl-C12:1)	178914	53096	162160	56154	154149	83753	115072	60131	101296	79244	156307	85157	96599	101879	143844
O-tetradecanoyl-L-carnitine (acyl-C14)	144131	14313	28495	29216	577987	71406	58668	164488	77942	308991	50975	112674	30139	37128	154740
L-Palmitoylcarnitine (acyl-C16)	1766257	118443	287387	195227	3545765	586251	867254	1141258	768976	1803094	534174	1205293	397342	535598	1057393
Hexadecenoyl-carnitine (acyl-C16:1)	53267	6938	21174	28196	147362	22007	18432	24909	17563	84090	22849	40979	11621	15815	56505
Octadecanoyl-L-carnitine (acyl-C18)	2652059	128253	459818	148321	2454936	429762	1131003	985134	752297	832549	421413	591324	462349	781986	1004567
O-octadecenoyl-L-carnitine (acyl-C18:1)	340129	53893	99512	171767	1072412	110873	157670	232997	139559	496867	94745	245679	80597	94881	335247
acyl-C18:2 (Linoleoyl-CoA)	107107	4594	17457	24069	239894	26554	47032	46502	23441	120516	23699	55240	14512	12998	88419
acyl-C20:4	276047	0	19967	4854	174693	37488	59063	88741	47097	66891	20453	72864	14331	32599	49393
Biliverdin	11614	59712	138136	74005	221900	127071	6828	56045	25003	428237	233295	159559	104936	39486	201366
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	parent	medRt
L-alanine	C00041	90.0545	0.6650
L-arginine	C00062	175.1177	0.6390
L-asparagine	C00152	133.0600	0.6550
L-aspartate	C00049	134.0440	0.6580
L-glutamate	C00025	148.0595	0.6610
L-glutamine	C00064	147.0756	0.6780
glycine	C00037	76.0388	0.6570
L-histidine	C00135	156.0758	0.6180
L-leucine/isoleucine	C00123	132.1011	0.7450
L-lysine	C00047	147.1119	0.6040
L-methionine	C00073	150.0573	0.7140
L-phenylalanine	C00079	166.0852	1.0900
L-serine	C00065	106.0493	0.6610
L-threonine	C00188	120.0648	0.6880
L-tryptophan	C00078	205.0958	1.7710
L-tyrosine	C00082	182.0800	0.7260
L-valine	C00183	118.0856	0.6730
AMP	C00020	348.06842	0.688
Guanine	C00242	152.055725	0.717
CMP	C00055	324.057129	0.688
UMP	C00105	325.041046	0.711
Uracil	C00106	113.033951	0.714
ADP-D-ribose	C01882	560.075012	0.808
Maltotriose	C01835	505.177979	2.182
Glutathione	C00051	308.089325	0.699
Glutathione disulfide	C00127	613.156677	0.712
5-Oxoproline	C01879	130.049088	0.751
Cys-Gly	C01419	179.047394	0.704
gamma-L-Glutamyl-L-cysteine	C00669	251.068329	0.782
gamma-L-Glutamyl-D-alanine	C03738	219.097214	0.704
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.111893	0.711
10-Formyldihydrofolate	C03204	472.154846	1.753
Ornithine	C01602	133.096359	0.606
L-Citrulline	C00327	176.102509	0.665
Putrescine	C00134	89.106819	0.611
Spermidine	C00315	146.164246	0.588
Spermine	C00750	203.22168	0.585
Carnosine	C00386	227.11235	0.605
N-Acetylornithine	C00437	175.107269	0.708
Guanidinoacetate	C00581	118.060463	0.661
trans-4-Hydroxy-L-proline	C01157	132.064728	0.768
Taurine	C00245	126.021202	0.668
L-Methionine S-oxide	C02989	166.05188	0.784
Indole-3-acetate	C00954	176.071976	1.757
Anthranilate	C00108	138.054123	0.675
Picolinic acid	C10164	124.039398	0.564
g-Oxalo-crotonate	C03453	159.027084	0.713
N-Methylethanolamine phosphate	C01210	156.041092	0.63
Sphingosine	C00319	300.287811	2.021
Acetylcholine	C01996	146.116653	0.69
Choline	C00114	104.106445	0.65
L-Carnitine	C00318	162.111389	0.659
acetyl-carnitine (acyl-C2)	C02571	204.121674	0.707
propionyl-carnitine (acyl-C3)	C03017	218.137238	0.725
butanoyl-l-carnitine (acyl-C4)	C02862	232.152817	1.759
acyl-C4-OH	HMDB13127	248.147629	0.711
acyl-C4-DC	HMDB13133	262.127441	0.7
acyl-C5-OH	ac107	262.163208	0.703
hexanoyl-L-carnitine (acyl-C6)	HMDB00756	260.183777	1.821
O-dodecanoyl-carnitine (acyl-C12)	HMDB02250	344.277405	1.964
O-dodecenoyl-carnitine (acyl-C12:1)	HMDB13326	342.265991	2.771
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.309998	2.032
L-Palmitoylcarnitine (acyl-C16)	C02990	400.339691	2.081
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.324646	2.042
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.370758	2.136
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.355438	2.09
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.3396	2.049
acyl-C20:4	ac125	448.339447	2.042
Biliverdin	C00500	583.245178	2.523
METABOLITES_END
#END