#METABOLOMICS WORKBENCH zihongc_20251004_192832 DATATRACK_ID:6526 STUDY_ID:ST004334 ANALYSIS_ID:AN007238 PROJECT_ID:PR002747
VERSION             	1
CREATED_ON             	November 5, 2025, 12:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Oxidative pentose phosphate pathway is required for T cell activation and
PR:PROJECT_TITLE                 	anti-tumor immunity
PR:PROJECT_SUMMARY               	Glucose is catabolized by two major metabolic pathways, glycolysis and the
PR:PROJECT_SUMMARY               	oxidative pentose phosphate pathway (oxPPP). The oxPPP generates NADPH at two
PR:PROJECT_SUMMARY               	steps, glucose-6-phosphate dehydrogenase (G6PD), the most common enzyme
PR:PROJECT_SUMMARY               	deficiency in humans, and 6-phosphogluconate dehydrogenase (PGD). Previous
PR:PROJECT_SUMMARY               	literature suggests that G6PD supports but PGD limits T cell-mediated immunity.
PR:PROJECT_SUMMARY               	Here we use T cell-specific knockout mouse models to show that both enzymes are
PR:PROJECT_SUMMARY               	required for anti-tumor immunity and response to immunotherapy. PGD knockout
PR:PROJECT_SUMMARY               	depletes mature T cells systemically, while G6PD loss does not reduce basal T
PR:PROJECT_SUMMARY               	cell populations but results in apoptosis upon activation. Such apoptosis is not
PR:PROJECT_SUMMARY               	reversed by major downstream products of the oxPPP, including antioxidants,
PR:PROJECT_SUMMARY               	nucleosides, or fatty acids. Instead, T cells are partially rescued by removal
PR:PROJECT_SUMMARY               	of media cystine, whose reduction requires NADPH. G6PD loss induces an oxidative
PR:PROJECT_SUMMARY               	stress response that upregulates cystine import, which together with low NADPH
PR:PROJECT_SUMMARY               	leads to fatal disulfide stress. Overall, these results highlight an essential
PR:PROJECT_SUMMARY               	role for the oxidative pentose phosphate pathway in cystine homeostasis and T
PR:PROJECT_SUMMARY               	cell-mediated immunity.
PR:INSTITUTE                     	Princeton University
PR:LAST_NAME                     	Chen
PR:FIRST_NAME                    	Zihong
PR:ADDRESS                       	Carl Icahn Laboratory, South Drive, Princeton, New Jersey, 08544, USA
PR:EMAIL                         	zihongc@princeton.edu
PR:PHONE                         	6099333507
#STUDY
ST:STUDY_TITLE                   	Oxidative pentose phosphate pathway is required for T cell activation and
ST:STUDY_TITLE                   	anti-tumor immunity - PGD-knockout
ST:STUDY_SUMMARY                 	To strengthen our finding in G6PD knockout, we performed metabolomics to
ST:STUDY_SUMMARY                 	evaluate dysregulated metabolic pathways in activated PGD-knockout CD8 T cells
ST:STUDY_SUMMARY                 	as supporting evidence. Similar to G6PD knockout, PGD knockout upregulated
ST:STUDY_SUMMARY                 	SLC7A11 (cystine-glutamate antiporter), leading to cystine accumulation and
ST:STUDY_SUMMARY                 	depletion of glutathione and glutathione disulfide, albeit to a lesser degree.
ST:STUDY_SUMMARY                 	Distinctly, PGD knockout accumulated 6-phosphogluconate and its dephosphorylated
ST:STUDY_SUMMARY                 	product gluconate, consistent with continued G6PD activity but blockade at the
ST:STUDY_SUMMARY                 	downstream PGD step.
ST:INSTITUTE                     	Princeton University
ST:LABORATORY                    	Carl Icahn Laboratory
ST:LAST_NAME                     	Chen
ST:FIRST_NAME                    	Zihong
ST:ADDRESS                       	Carl Icahn Laboratory, South Drive, Princeton, New Jersey, 08544, USA
ST:EMAIL                         	zihongc@princeton.edu
ST:PHONE                         	6099333507
ST:STUDY_COMMENTS                	Study part 2 of 2
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6NTac
SU:AGE_OR_AGE_RANGE              	7-8 months old
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           	-	ctrl-1	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-1.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-2	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-2.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-3	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-3.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-unlabeled	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-unlabeled.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-1	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-2	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-3	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-3.mzxml
SUBJECT_SAMPLE_FACTORS           	-	blank	Genotype:NA | Sample source:blank	RAW_FILE_NAME(Raw file name)=blank.mzxml
#COLLECTION
CO:COLLECTION_SUMMARY            	To isolate naïve CD8+ T cells, mouse spleens were collected and pooled as
CO:COLLECTION_SUMMARY            	single-cell suspensions by manual disruption with a syringe plunger and passage
CO:COLLECTION_SUMMARY            	through 40 µm cell strainers (229482, Celltreat) into RPMI-1640 medium
CO:COLLECTION_SUMMARY            	(11875-093, Gibco). After RBC lysis (00-4300-54, Invitrogen), splenocytes were
CO:COLLECTION_SUMMARY            	subjected to magnetic bead separation using naïve CD8a+ T Cell Isolation Kit,
CO:COLLECTION_SUMMARY            	mouse (130-096-543, Miltenyi Biotec Inc.) following vendor instructions. Naïve
CO:COLLECTION_SUMMARY            	T cells were cultured at 1 × 10^6 cells ml-1 in complete RPMI medium (RPMI-1640
CO:COLLECTION_SUMMARY            	medium, 10% heat inactivated complete FBS (35-011-CV, Corning), 100 U ml−1
CO:COLLECTION_SUMMARY            	penicillin, 100 µg ml−1 streptomycin (15140-122, Gibco) and 55 μM
CO:COLLECTION_SUMMARY            	2-mercaptoethanol (21985-023, Gibco)) and activated with plate-bound anti-CD3
CO:COLLECTION_SUMMARY            	(10 µg ml−1; BE0001-1, Bio X Cell), anti-CD28 (5 µg ml−1;
CO:COLLECTION_SUMMARY            	BE0015-1, Bio X Cell) and soluble recombinant murine IL-2 (20 ng ml−1;
CO:COLLECTION_SUMMARY            	212-12, Peprotech) for 24 h. While irrelevant for metabolomics, for the last 2
CO:COLLECTION_SUMMARY            	h, tracing medium containing 100% [1,2-13C] glucose (CLM-504, Cambridge Isotope
CO:COLLECTION_SUMMARY            	Laboratories, Inc.) was spiked in to achieve 20% glucose labeling.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	T cells were harvested from mice with the following genotypes: Pgd ctrl: Pgd
TR:TREATMENT_SUMMARY             	flox/flox; Pgd ko: Pgd flox/flox, CD4-Cre.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1 × 10^6 activated T cells were rapidly pelleted (6,000 rpm, 30 s, room
SP:SAMPLEPREP_SUMMARY            	temperature). The medium was quickly removed, followed by immediate addition of
SP:SAMPLEPREP_SUMMARY            	70 μl of ice-cold acetonitrile: methanol: water (2:2:1, supplemented with 0.5
SP:SAMPLEPREP_SUMMARY            	vol% formic acid which increases triphosphate yield). Extracts were mixed by
SP:SAMPLEPREP_SUMMARY            	pipetting, kept on ice, and neutralized by NH4HCO3 (15% in water, 6.1 µL) five
SP:SAMPLEPREP_SUMMARY            	minutes after extraction. Neutralized extracts were kept on dry ice for 1h and
SP:SAMPLEPREP_SUMMARY            	centrifuged (21,300 × g, 30 min at 4°C). Supernatants were used for LC-MS
SP:SAMPLEPREP_SUMMARY            	analysis. Natural isotope abundance was corrected by the ‘accucor’ package
SP:SAMPLEPREP_SUMMARY            	on R.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters XBridge BEH amide (150 x 2.1 mm, 2.5um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 20 mM ammonium acetate; 20 mM ammonium hydroxide
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0-2 min, 90% B; 3-7 min, 75% B; 8-9 min, 70% B; 10-12 min, 50% B; 12-14 min, 25%
CH:FLOW_GRADIENT                 	B; 16-20.5 min, 0.5% B; 21-25 min, 90% B.
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The injection volume was 10 µL. MS full scans were performed in positive mode
MS:MS_COMMENTS                   	at the m/z of 119-1000. The automatic gain control (AGC) target was 1000% (1e7).
MS:MS_COMMENTS                   	The maximum injection time was 500 ms. The orbitrap resolution was 120,000. Raw
MS:MS_COMMENTS                   	mass spectrometry data were converted to .mzXML format by MSConvert
MS:MS_COMMENTS                   	(ProteoWizard). Pick-peaking was done on El Maven (v0.12.0, Elucidata).
MS:AUTOMATIC_GAIN_CONTROL        	1e7
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Arbitrary Units
MS_METABOLITE_DATA_START
Samples	ctrl-1	ctrl-2	ctrl-3	ctrl-unlabeled	ko-1	ko-2	ko-3	blank
Factors	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:NA | Sample source:blank
17-phenyl-trinor-PGE2 isomer	50880.96921	69809.61224	70167.11836	94993.84147	116421.9383	156876.8392	149745.5411	1302.210569
2'_3'-Anhydroadenosine	102468.1729	150279.6594	144362.3707	137413.9624	59473.67977	87587.42206	92513.92628	0
3_4_5-Trimethoxycinnamic acid	415123.3589	634534.0231	536844.609	372988.6437	355714.3634	790384.6222	765242.0814	2206.385209
3-Acetylacetanilide isomer	111896.4527	164835.2181	177284.2878	189990.2098	175960.6329	209518.8204	197951.0736	875.9149719
4-(Trimethylammonio)but-2-enoate	335987.8573	514312.6787	534761.5855	605329.2307	546897.3717	621506.6906	583216.5858	1851.516089
4-acetamidobutanoate isomer	63348.0186	178126.9508	157379.058	123981.7431	202775.4856	310378.243	245254.8577	5183.296392
4-Hydroxyisoleucine isomer 1	113120.7854	229982.6144	217350.4744	226201.43	217145.0853	326692.7595	284574.9367	16625.21589
5-(Benzyloxy)-2-sulfanylphenol isomer	133146.2173	408082.7331	365746.3468	358274.9871	417101.9763	601047.6278	504766.3814	3311.619537
5-methylthioadenosine (degradation product?)	2671645.696	2744038.269	2817344.361	2333794.194	1068690.21	1341533.829	1480025.343	1220.157734
7-ketocholesterol	1379491.274	1246297.888	1208509.76	602016.0707	841168.2573	1124905.47	1226014.806	4466.977058
Acetyl-CoA	178258.1082	170862.2629	191424.1168	198455.9345	72470.31181	80391.17978	69457.89658	0
AMP	174418.2203	164937.7556	183652.6437	171222.545	90268.93596	90147.72438	86583.26962	2791.680444
arginine	38528944.21	56279301.86	59742180.69	34435174.09	63607313.21	70740029.53	70268401.24	46707.16909
asparagine	2661537.133	3024652.335	3100651.945	2302115.639	2478942.304	2808654.313	2604721.451	4539.822593
ATP	16672257.53	14165844.5	15172727.44	12747087.16	5467066.326	6094004.666	5750418.14	10775.14366
biotin	271048.048	453377.4538	458641.7384	592087.0865	330775.1379	625218.3774	522757.7967	1336.882522
Butyryl-L-carnitine	5080471.033	5495245.26	5590547.964	5466739.883	2225161.476	3079428.649	2689100.255	651.7467246
Carnosine	410793.5194	869018.2905	850997.3097	734731.6187	931214.0011	1183599.979	1074105.968	2837.813386
CDP-ethanolamine	309073.3305	342944.8189	312067.2501	256112.8941	225807.5559	258413.5516	267295.7193	0
citrulline	1214651.588	2123228.11	2026162.002	1988539.046	2270615.119	2728564.17	2410521.913	1222.45201
CMP-N-glycoloylneuraminate	182229.5609	187823.9155	163643.5157	163302.2044	59773.83725	67092.92828	61652.41138	0
Creatine phosphate	420937.1702	404394.1772	350921.3399	345570.9006	173632.5828	160756.0893	167968.9683	0
CTP	1954312.759	1610358.307	1601096.94	1396238.36	415297.3014	485680.6622	495153.2861	1498.779935
Cysteine-glutathione disulphide	1190789.744	2640051.518	3304360.995	1768848.492	2357792.393	3172839.436	3346508.426	476.3151732
Dehydrocholic acid	96929.13746	113645.9939	110529.2835	97915.14133	113073.0628	140928.9133	141773.4935	9337.701259
Dehydroglutathione	2377045.45	1830165.604	1731792.868	1276706.657	479731.998	316052.326	321178.9815	4233.727419
Deoxycytidine	58288.4393	125889.9604	154066.6533	124962.6459	99393.14366	140229.2517	121395.8432	485.2743323
D-phospho-L-serine	1993530.745	2017237.504	2115124.119	2044524.344	949459.9984	1067440.929	993571.8119	657.7731743
Equol isomer	535346.095	873040.0442	911322.8049	639191.6872	692917.7592	842346.1	801700.1963	254.6335161
ethyl serine isomer	145874.3521	209065.2602	215752.761	215711.038	203171.3888	268415.1956	214985.3637	1630.351863
folate	140768.2682	226279.2354	211384.3641	201439.2273	231510.7196	246363.023	242393.2459	0
Formimino-L-glutamic acid	62928.90915	93826.97511	92630.89417	113291.0214	118696.3422	110254.4375	119009.6819	216.0765835
Gamma-Glu-Leu	83343.73555	200789.9501	202546.4376	175171.6063	220089.0813	305752.6795	240348.313	440.5437327
GDP	230323.9496	193766.1484	208709.8335	219619.4923	88980.88366	106834.9756	91426.65969	0
Ginsenoside Rh3 isomer	832784.1963	112078.9744	440953.3022	461764.903	36966.08959	23855.57445	20489.26746	8868.841951
Glaucasterol isomer	126383.7384	134129.4188	141765.5522	101855.0595	86866.80032	111650.9406	97994.19991	4637.44734
Gln-Glu	157722.2531	268498.449	265598.6287	154865.1372	232436.4368	321273.1297	292064.0763	2794.956843
glutamate	56794651.92	51259920.72	50522398.42	51324275.95	28882156.77	32418024.35	29252596.14	9597.459546
glutamine	36107025.81	44253966.92	45048542.32	28779011.05	49181270.64	52950297.36	52756877.7	24383.60794
glutathione disulfide	1961886.545	1882427.545	2120669.293	1594979.803	546516.1071	577008.3773	621258.3646	0
Glycerophosphocholine	103444326.7	101543865.4	100205068.4	90578172.23	73032146.23	73381623.94	68684684.44	2162.756334
Glycerylphosphorylethanolamine	1726294.244	1410627.172	1497979.736	1417712.455	840301.4256	809640.2615	804912.6651	772.3685002
GTP	774262.7199	523992.4003	548796.0019	529615.5151	185249.8261	235662.6501	220032.9241	2036.882171
hexanoyl carnitine	81948.77299	107214.7163	111917.1933	122002.884	99105.68052	127991.2687	96714.39036	862.9601387
Hexanoyl Glycine	198398.8898	228641.4038	237549.9761	187248.0047	233264.9103	260639.3464	287738.1329	25127.52054
histidine	46850.494	64746.45358	151331.776	66552.17954	393853.6487	1092671.877	1470336.873	7915.286224
Homoarginine	221667.4201	417224.7285	433769.5883	459709.3806	489278.3849	622088.7073	616045.2644	0
Homostachydrine	534783.5556	806129.2766	820014.1718	896340.2838	760862.4569	913571.9214	816605.858	9734.117541
hyaluronate	2733004.675	4070629.414	3617105.222	2567560.365	4329650.337	5310886.204	5676667.827	229125.3964
Hydroxybutyrylcarnitine	203960.6495	222757.6631	210452.5437	205024.5452	277445.1327	286696.9247	265085.3766	1441.512243
hypoxanthine	43352.39337	19219.16161	42329.41945	21887.35403	545495.8841	586326.5787	540018.5322	236.5479349
Imidazoleacetic acid	43588.45181	103350.2277	111467.2886	94059.08034	137559.8338	180730.7559	153378.4348	1379.561004
Indole-3-acetamide	380930.6253	710817.9263	784308.7362	343133.8344	866890.8941	1220921.383	1355695.789	896.2654532
Indoleacetic acid	548997.6928	1139249.687	1096895.111	586079.8729	2418389.331	2869785.823	2826981.371	12636.16928
Inositol cyclic phosphate	530005.7254	487174.8356	503230.7952	484501.4652	368978.1455	471449.7584	424813.4989	1386.963769
L-arginino-succinate	107315.4006	124299.4588	134986.3218	102767.6505	71578.27899	90090.28716	89810.02508	3505.146455
L-Carnitine	48162669.69	56337118.02	55253391.33	56555024.16	59524569.6	64257623.48	60574307.49	7233.852968
Leu-Ala	741224.5377	1148434.57	1168106.586	1259640.221	1092806.334	1330335.91	1217374.261	1329.793498
L-Pipecolic acid	754377.7589	1153121.07	1225109.639	1078647.379	1352907.22	1671095.352	1554820.167	19740.78568
Lys-Gly isomer	1055290.541	1787267.897	1850152.989	1923577.803	1882581.108	2332856.597	2048756.805	0
lysine	2309783.267	3408804.44	3643676.902	3369128.059	4051576.532	5174631.092	4676323.772	2335.844645
LysoPC(14:0)	319682.4411	270664.4057	282804.9175	253628.1247	171280.0228	202797.7872	189730.3686	725.0819291
LysoPC(16:0)	14751578.43	19740139.19	20756788.6	18338182.38	15249827.32	22709649.98	23767138.6	13579.73568
LysoPC(16:0) (1)	11323795.9	10409761.46	10015038.69	8791339.149	6844747.475	9217046.137	9119989.345	1259.191099
LysoPC(16:1)	295071.6772	459871.9754	417088.0514	316897.4989	288193.4062	550086.0102	555211.2222	0
LysoPC(16:1) (1)	368169.5035	351840.4578	318150.1668	227906.8666	223057.6758	313076.1834	292761.4803	0
LysoPC(18:0)	14872016.4	19698328.1	22236657.25	17727842.94	18889433.7	27632977.91	30673326.99	0
LysoPC(18:0) (1)	6309293.238	5972592.593	7060466.304	5647874.283	5129706.402	6106717.424	7359998.32	877.762636
LysoPC(18:1)	6033945.326	7698405.787	8098932.686	6348592.257	6480881.972	9822057.856	10308665.18	0
LysoPC(18:1) (1)	3141944.903	2526723.913	2868756.541	2252106.196	2028741.48	2480061.519	2809133.504	0
LysoPC(18:2)	398021.1855	551447.1468	537742.9809	343991.3754	465578.6211	717957.4436	702832.9525	5690.280806
LysoPC(18:2) (1)	268350.2845	196756.4291	226202.3815	135714.2097	180834.3254	215473.1126	233067.6626	0
LysoPC(20:0)	180264.6572	216459.2228	250703.7261	200121.1228	188319.6239	271653.4242	329328.1249	306.2631597
LysoPC(20:1)	621951.637	718648.8552	767684.702	671525.0886	539817.4476	925547.9341	913945.031	0
LysoPC(20:1) (1)	194064.1619	168674.9041	209104.7857	183137.7296	134230.0104	158228.2833	173129.8027	360.9013609
LysoPC(20:3)	453397.9994	585460.3314	607496.1477	330664.8668	534059.9302	816986.9604	888958.0143	1118.303529
LysoPC(20:3) (1)	172335.3508	144311.1644	158221.3468	82071.54296	119804.1156	154586.6833	168471.0452	5851.167434
LysoPC(20:4)	316029.3251	260066.7239	288039.7717	117403.7617	281582.6806	320646.2297	363813.106	0
LysoPC(20:4) (1)	1029260.796	1057675.451	1023517.742	489949.0816	1130770.173	1608704.027	1576637.44	0
LysoPC(22:4)	144027.2875	127207.5076	139044.9871	90607.64008	106269.8519	134015.7742	140842.1241	252.3079263
LysoPC(22:5)	133404.048	122246.1847	128495.1586	50474.43089	106588.1804	139879.1421	164088.5003	0
LysoPC(22:6) isomer 1	348751.2641	402593.4031	416562.193	209510.5811	367339.2102	528650.8444	541897.9272	0
LysoPC(P-16:0)	169793.3175	159045.7739	183193.2863	132066.1776	160957.1209	199891.2573	215068.6773	0
LysoPE(16:0)	571786.6386	633257.0757	598546.9695	613715.2703	276754.0702	351442.1041	363159.7788	3289.313667
LysoPE(16:0) (1)	975451.7355	848643.3802	771270.4309	786474.1017	353220.6585	481885.9855	452496.4239	670.8103277
LysoPE(18:0)	949445.1308	985940.2502	1083956.904	1056186.751	689843.6439	960565.8764	945409.6276	3620.913878
LysoPE(18:0) (1)	1178210.038	822181.3414	886832.9452	923972.2785	527409.3912	555580.9873	633382.4843	0
LysoPE(18:1)	423805.102	399250.5513	399256.6656	445713.559	178314.3874	206278.3559	238240.9326	34018.67444
LysoPE(18:1) (1)	458374.9354	314679.9892	344558.3071	375816.4251	119096.5827	126955.4674	147220.5044	512.904278
LysoPE(18:3)	110790.0824	116314.9687	129363.9942	68254.24595	111307.8272	148235.9856	128321.53	4206.26236
LysoPE(20:0)	510695.2799	428617.5914	484724.6529	420033.6281	367739.5265	433916.9941	532798.2978	740.2777879
LysoPE(20:0) (1)	892768.0945	1194025.157	1181451.871	892517.1551	1078540.377	1648336.848	1770770.735	0
LysoPE(20:4)	208221.076	210363.1395	195549.2305	194240.7463	167744.1783	191682.924	176674.0535	2465.4676
LysoPE(20:4) (1)	177130.3316	182413.6215	161818.7106	150161.141	144115.3633	166867.8716	150175.3345	803.8827458
LysoPE(22:0)	241501.6282	301395.2296	347224.0445	298912.2298	317296.9874	485700.2436	544700.3601	0
LysoPE(P-16:0)	240744.2027	209193.8116	215406.9036	228922.371	100022.7418	105363.9619	112131.0793	0
methacholine	5715078.157	5783655.643	5453178.034	5471161.28	4862598.379	5178839.275	4664910.267	3138.08644
methionine	1487750.275	2751102.044	2853317.261	1987727.21	3043247.438	3905986.994	3618531.762	555.6300348
methyladenosine monophosphate	129460.899	121034.2802	125444.9933	77156.23076	67769.07553	47207.33933	48650.4272	3656.987645
Methyl-Histidine	1035497.259	1583800.051	1639480.442	2098712.527	1984791.761	2271805.046	2247766.753	3346.56044
Myristicin isomer	85705.23091	130593.5827	135607.3983	93525.11821	144721.0129	167376.0258	197187.4692	17203.84489
n5-Iminoethyl-l-ornithine	684590.0679	1040937.807	1043568.876	1192522.121	1017016.983	1191282.219	1094887.651	169.4812537
N-acetyl-glutamine	103288.7482	85631.52272	112066.0072	105495.1664	26843.16575	30429.00212	24549.46563	630.9840519
N-Acetyl-L-arginine	551695.439	702139.5638	656880.1969	268565.6467	714621.1524	756443.1648	749727.4143	0
N-Alpha-acetyllysine	108624.8643	124426.2931	92083.84512	77657.46245	107052.068	150744.2761	142410.1217	1604.182369
nicotinamide	12965154.78	29080597.3	26376308.75	17219205.01	26568345.73	38073880.32	37427791.73	4870.47484
N-Methyl-L-lysine	76479.48687	148972.8185	172883.081	152562.9725	171875.9852	275360.5392	240776.0583	322.7662659
NN-dimethylarginine	1624880.605	2644786.675	2864734.254	2903587.243	2736532.316	3360661.346	3084150.307	437.333353
Oleoylcarnitine isomer 1	146360.0217	177702.5862	183674.7985	145187.2695	215199.0321	350385.6934	324022.8744	22388.3039
O-Phosphorylethanolamine	689450.5847	601843.1285	591993.4891	622935.4736	1102434.542	1193099.364	1122651.528	198.4384291
ornithine	10163614.94	14061225.69	15277521.89	12662836.02	14711023.78	18152829.28	16494995.59	22400.25546
O-succinylcarnitine	102934.6197	150169.7241	168261.5666	182452.2251	161306.1324	176046.5269	185401.0202	1009.017007
Oxiracetam isomer	781010.4557	1334273.955	1279811.555	1362479.175	1419716.377	1711771.837	1541650.278	2457.205983
palmitoyl carnitine C16:0 isomer 1	153504.3107	192362.8225	217179.9059	195847.8849	341779.6981	428616.6555	464701.7438	32898.91267
PC (22:6/18:3)	197408.1532	205723.8166	190050.5919	145283.0629	125110.1796	111722.5969	138376.3523	0
PC (30:0)	368158.1307	243338.6177	220005.3931	301889.9815	71761.75487	77412.70751	82983.85395	0
PC(14:0/16:0)	23107111.65	18256475.14	16994726.2	20131048.91	6958805.264	7990385.594	8233590.327	32955.97414
PC(15:0/22:5)	1861047.559	1600194.153	1565408.456	1545874.279	1677021.865	1557274.553	1571026.516	0
PC(15:1/22:6)	1655448.078	1485563.274	1446544.676	1473681.836	1384009.623	1271101.268	1313783.47	0
PC(16:0/14:0)	23512559.54	16846366.01	15402109.51	18908742.5	5108364.343	5541120.766	5729242.941	0
PC(16:0/15:0)	2997617.239	2071437.76	1726046.048	2279045.293	1233115.398	1219370.002	1262091.785	0
PC(16:0/16:0)	26519911.11	16376396.92	14270068.04	17803513.05	8870640.11	7607102.869	8809770.416	5762.915831
PC(16:0/16:1)	39200338.18	37578384.3	34564017.32	34712849.77	18328814.05	16827419.35	17141726.05	25209.90169
PC(16:0/18:1)	294421.9929	202294.8205	189666.3638	190432.5286	132827.7331	130005.9389	135338.4195	2529.061001
PC(16:0/18:2)	28972624.03	25423373.49	24524684.24	26974500.06	14928674.41	14364213.43	13841358.28	1480.775977
PC(16:0/19:1)	1806674.789	1267741.205	1059099.11	1292289.864	842340.6975	758346.5809	885477.1098	1684.422583
PC(16:0/20:3)	31761731.68	40572579.36	37566590.46	28840092.16	23038471.29	22335267.84	20596445.66	0
PC(16:0/20:4)	103452626.7	94201271.31	96381166.07	92284909.68	93839273.61	92525756.32	97083628.73	60009.91912
PC(16:0/20:5)	10205925.1	10100433.82	10104937.14	8985440.091	9899411.185	10731672.05	10848188.3	5615.191926
PC(16:0/22:6)	11710084.35	12178790.55	11509131.28	12115472.86	7860345.695	7930257.043	7042544.612	0
PC(16:1/18:2)	3276517.61	3109509.531	3153114.031	3367614.371	2056070.525	1938119.386	1782788.747	1512.482663
PC(17:0/18:2)	2072014.127	1706015.698	1618864.993	1790798.429	988348.7878	896928.5218	903670.6545	710.1146338
PC(17:0/22:6)	467563.2938	528623.0187	487308.3985	483922.2205	406815.4796	394699.3726	357952.1622	1102.016029
PC(17:1/16:0)	5692815.939	4275629.934	4167651.358	4629482.02	2820087.506	2731608.617	2893500.13	25903.98701
PC(18:0/20:2)	1266256.444	843511.5218	726264.0815	906262.2458	460760.33	289958.1164	444839.1415	0
PC(18:0/22:6)	16975588.41	15847641.63	16358286.59	15909272.73	14272397.33	13510077.2	14196014.16	1756.716847
PC(18:1/22:6)	15395173.9	14915709.98	15205046.68	13311669.83	10330898.07	10551034.48	10811364.93	0
PC(18:2/15:0)	1453261.961	1216468.217	1159880.171	1318286.401	821571.2587	770632.0881	737325.3057	0
PC(18:2/16:0)	39630893.27	35124654.84	36193156.58	38089907.94	23222141.49	22992832.76	23777180.41	2860.340432
PC(18:2/16:1)	7904983.992	7508092.838	7534735.567	8016676.08	4849422.311	5316681.212	5498012.663	0
PC(18:2/17:1)	1362944.329	1050087.53	1047300.76	1112556.547	758934.5794	725378.503	786156.9206	0
PC(18:2/18:0)	28725631.41	21550535.88	19681955.36	21045982.8	12422302.52	11896199.51	12209052.45	6511.799971
PC(18:2/18:1)	43697972.64	39159340.55	40623323.6	38420387.25	29780776.74	28135846.46	29786357.02	0
PC(18:2/19:0)	470959.2141	344659.195	312879.1714	339791.5894	196273.0781	178202.9592	199720.8085	0
PC(18:2/22:6)	3567779.326	3600730.143	3713280.821	2143900.025	2557268.656	2790683.899	2805559.338	0
PC(18:3/16:1)	4582799.19	4508128.749	4490708.29	4226326.945	4834308.988	5433829.467	5480986.468	7873.10687
PC(20:0/22:6)	1726827.224	1231654.632	1339853.893	1353086.182	1011327.958	925257.1576	918340.5828	0
PC(20:1/22:6)	2194308.084	1840481.012	2015830.672	1708068.683	1929970.037	1812794.052	1759514.121	0
PC(20:2/22:6)	6964011.08	6082161.01	6637856.655	5533541.814	8297374.7	8368346.713	8400059.379	0
PC(20:4/18:0)	43239873.25	37013862.52	31728742.46	35308629.61	37763815.26	34578382.64	35370922.61	2753.547533
PC(20:4/20:0)	5523392.659	4131530.902	3276218.978	4223542.991	3388280.925	2780954.919	3217811.075	0
PC(20:4/22:6)	401897.2466	439099.2914	425395.8283	195405.0072	243028.6966	246978.7346	240059.5006	0
PC(20:5/16:0)	3111281.291	3258507.135	2820719.125	2964888.775	3126563.114	3160650.392	2988182.584	0
PC(20:5/16:1)	1779467.449	1846969.3	1844107.922	1711984.374	1195750.169	1382911.385	1232994.355	0
PC(21:3/16:0)	1012205.478	881318.9786	756297.9163	847825.0057	511681.5495	531236.7455	485861.1755	0
PC(22:5/20:4)	3774525.9	3537501.569	3657720.841	2268594.284	3158243.457	3208631.378	3259432.943	1001.520861
PC(22:6/16:0)	32155287.65	29667848.37	30434649.77	30252614.43	20732988.19	22020880.5	22472895.64	0
PC(22:6/16:1)	623390.6807	769115.7422	697830.8384	657606.0749	508781.7297	534857.1441	486563.8892	531.9879428
PC(22:6/18:0)	10317904.61	9570567.341	8969874.731	9254149.223	7561791.509	7516033.01	6756862.726	0
PC(22:6/20:0)	1840351.956	1614757.7	1670826.41	1555065.783	1167315.17	1077647.492	1186598.392	0
PC(22:6/20:1)	3817018.882	3434945.365	3365602.648	3271546.523	3683666.254	3549916.358	3547961.262	0
PC(22:6/20:2)	2460971.367	2320525.631	2548105.737	2041996.147	2944305.086	2744834.085	2689848.716	0
PC(22:6/20:3)	769532.5928	945877.3048	978659.2245	584196.8438	791995.0224	827657.7617	765293.2242	1001.520861
PC(22:6/20:4)	1866488.634	1884454.15	2037118.914	873750.5784	1214099.09	1260738.939	1231063.842	0
PC(22:6/22:6)	457166.2229	448274.9463	468851.5048	284147.7433	204112.5315	215612.0791	243185.0139	0
PC(28:0)	3189688.004	2419533.205	2158452.541	2617920.53	481815.3888	496159.7187	530647.8025	0
PC(30:1)	3732243.973	3218290.763	3376602.947	3731484.853	1160679.041	1167649.099	1216521.183	2495.656647
PC(39:4)	613793.7505	547237.8833	447780.7961	552721.8285	504851.5925	442245.3418	455635.9806	0
PC(P-36:2)	584314.4946	520746.2192	525809.6843	564747.2498	319724.3823	362983.596	343233.7047	0
PC(P-36:3)	4005196.901	3549284.327	3569861.348	3516433.87	3812361.74	3493589.863	3808385.876	0
PC(P-36:3) (1)	2889227.693	2849545.508	2481984.873	2808119.796	2741643.253	2503872.56	2514238.33	0
PC(P-38:3)	1375406.426	1116391.126	1009327.56	1092892.401	1079572.978	976545.0013	1013049.307	0
PC(P-38:4)	3533654.159	3255778.065	3275113.122	3151770.819	3905308.147	3635387.734	3728752.761	0
PC(P-38:4) (1)	2665181.641	2427691.654	2367689.204	2388758.12	2769505.901	2657760.851	2377377.056	0
PC(P-38:5)	2303901.85	2076245.414	2023855.695	2169811.193	1692142.143	1662218.649	1726343.192	1202.262168
PC(P-38:6)	232996.9112	262823.7241	269232.9826	246804.7445	227620.0709	262580.9499	238303.9488	0
PC(P-40:5) (1)	653997.0967	612168.1417	594194.7123	594310.7979	582433.2767	581327.2272	557076.0176	0
PC(P-40:5) (2)	611207.2848	498569.2982	491554.9168	493993.1474	469040.743	507154.0355	468331.8915	0
PC(P-40:6)	898700.357	899933.9827	966029.9862	836850.5103	769480.3587	810798.9792	800675.5991	1422.414954
PC(P-40:6) (1)	479413.2086	477996.3904	556493.9099	518343.7088	445091.7975	425999.1753	414527.0357	0
PE(16:0/18:2)	497738.073	433086.9109	436325.6866	453159.2517	253831.9004	252643.0807	275693.8951	0
PE(16:0/20:4)	3275825.248	2847748.44	2748255.863	2762338.041	2129867.808	2032392.404	2292658.296	0
PE(16:0/20:5)	321241.3993	335393.786	322045.94	303313.9379	189165.3975	200101.9536	196203.9485	0
PE(16:0/22:6)	2942592.841	2548927.261	2538300.848	2671950.669	1841968.008	1858962.093	2028726.85	0
PE(16:1/16:0)	197238.1952	168175.3081	152404.7708	185358.2054	119664.4184	106330.754	112867.7858	0
PE(16:1/20:4)	550435.3812	455635.3919	466491.2109	588689.154	325878.3246	397948.6574	386333.1595	19103.68943
PE(17:1/18:2)	307738.5216	277066.7119	296842.9281	289543.4897	114235.7682	122597.8986	114000.5078	0
PE(18:0/18:0)	685662.6046	531991.5411	481184.9208	467675.1802	325764.728	295463.6214	347086.3352	0
PE(18:0/20:4)	8185720.556	6154546.596	5648481.538	5822850.992	6175896.251	5631504.319	6334979.057	11606.04508
PE(18:0/22:6)	2782045.031	2159183.981	2037049.888	2168059.891	1781699.065	1676810.5	1853820.567	0
PE(18:1/16:0)	1740750.137	1406645.877	1411467.068	1522446.647	824664.3336	799221.8725	829322.0518	1417.938786
PE(18:1/20:4)	4358036.537	3731607.106	3747597.663	3636993.278	3203911.847	2860500.7	3137205.179	24879.07488
PE(18:1/22:6)	3002035.449	2803835.109	2791422.389	2759523.275	3076596.547	2666775.834	2696659.227	0
PE(18:2/18:1)	822256.5806	699842.14	623333.4062	709142.2253	396902.9352	376301.1705	442258.0676	0
PE(20:4/17:1)	983260.0098	1010670.653	966481.3613	945043.6848	1088974.346	1022055.236	1116549.612	226251.0889
PE(22:6/16:0)	3173066.612	3129970.638	3157404.603	3117731.967	2852896.12	3248183.558	2581418.652	19880.88972
PE(22:6/20:2)	336493.8311	277190.314	247183.9567	292882.2816	303781.7568	279364.3438	304783.4871	0
PE(22:6/P-18:0)	1200932.107	972835.7317	739620.7006	943382.1481	932735.5792	943691.8163	1077377.805	156643.703
PE(22:6/P-18:0) (1)	867812.3531	575307.5914	548797.154	563231.4683	625066.3827	520540.3907	586528.5428	0
PE(42:9)	145467.9189	135708.5799	146175.6016	131292.7477	214732.8119	189240.6498	170462.3072	0
PE(O-18:0/22:6)	594920.8875	428415.8848	315715.8714	403096.0019	464781.3333	377183.5287	444934.4831	59129.15735
PE(P-16:0/20:4)	3656306.093	3415566.881	3074789.792	3231030.745	3245793.295	2606504.182	2913579.952	48574.63178
PE(P-16:0/22:6)	4138408.643	3776533.899	3363664.964	3773695.121	3161916.376	3366054.864	3465885.793	1786.213673
PE(P-18:0/20:4)	2235053.386	1555888.851	1310117.577	1474417.437	1456131.658	1223176.303	1419723.222	1005.053773
PE(P-18:1/20:4)	3183311.413	2711755.989	2536040.065	2695240.74	2565306.939	2064195.221	2251541.31	9901.117203
PE(P-18:1/22:6)	1464769.218	1265037.34	1070034.102	1125158.347	1449156.178	1235070.587	1244670.957	195950.5907
PE(P-18:1/22:6) (1)	528284.8226	390230.4399	360475.3855	390767.7263	392689.4097	393045.5265	440215.4672	0
PE(P-19:1/18:0)	873796.083	738605.0863	641470.301	751579.6588	644946.9754	616868.2584	588825.5909	0
PE(P-35:0)	936555.7605	739139.8217	671899.3603	798608.8898	454526.8235	398742.6102	450639.1088	0
PE(P-38:5)	2486679.718	1910447.866	1769431.515	1978017.631	1337986.843	1345369.734	1569988.899	1220.406468
PG (34:1)	867331.9647	725675.2166	649544.6724	675385.1016	584071.9142	537930.422	588492.1879	2998.269863
phenylalanine	6081451.811	10991839.75	11045560.74	8681885.614	11673170.56	15221877.81	13895205.44	4740.778972
Phenylpropionylglycine	43524.858	89080.0428	83330.43775	58274.379	92303.06245	169617.1285	126142.8645	3388.834279
Phosphodimethylethanolamine	29175522.01	25263492.44	26214164.33	23443322.37	9070025.539	9011121.636	9187874.927	2019.041329
Phosphorylcholine	187749602.8	203371761.5	194021062.9	167422746	67038743.46	70665864.55	71738591.07	116278.5413
Pipecolic acid isomer	321786.4415	343308.917	281314.2131	315939.9887	161319.8435	171190.934	124109.6281	11783.50487
pirbuterol isomer	583390.651	637567.2184	642786.681	647831.19	492549.3371	565047.5368	509029.7043	5879.735434
prenyl-L-cysteine isomer 1	388893.26	748950.609	630331.6576	413205.0335	528496.5511	974461.4589	911543.8432	410.8041389
Pro-Ala	184320.3189	215281.1197	209871.0375	168976.1635	62119.53807	62009.77932	61378.64349	3089.936557
Pro-Glu	436793.6408	387006.379	408788.8706	424980.0658	137919.0734	136134.7185	132288.095	324.5696188
Pro-Ile	869578.8922	1159419.573	1184316.204	1260226.685	1022655.861	1185324.753	1074582.778	1696.823418
Pro-Leu	1061883.529	1320784.208	1420758.638	1495381.448	1196951.646	1355637.684	1241385.054	1056.208214
Propionyl carnitine C3	1063998.228	1916601.364	1995167.614	2133341.048	1833375.701	2393888.636	2079158.755	1470.500471
PS(22:6/22:4)	235485.0857	225242.9049	210699.6005	136642.5143	69057.32378	61651.37634	69302.49974	0
S-3-oxodecanoyl cysteamine	1079528.137	1393061.464	1379177.106	896266.0838	935786.8077	1378879.495	1314309.735	6689.90522
S-Adenosylmethionine	342048.3564	351707.3717	354697.6652	310302.4806	203173.6473	231698.4879	227230.1459	2172.037637
Saringosterol isomer	444842.3421	568047.7028	478051.6402	396373.7078	413613.7639	505378.5489	490332.7355	4655.403057
Sorbitol-6-phosphate	240605.6676	301413.471	298269.5793	232273.7559	210734.6496	196608.4917	211725.6725	2677.291592
Sphingosine	208501.2694	203770.9063	204068.7175	219526.1981	106327.781	121820.6265	100418.9539	909.9229795
taurine	54335042.08	48484068.24	48964010.67	49012499.5	23646157.79	24289156.54	22844601.18	15136.24231
Thiamine pyrophosphate	115722.3247	109410.4352	128463.0786	83273.55386	43318.99559	49061.68313	44329.32674	0
Thiomorpholine 3-carboxylate	536493.6915	443905.6595	466717.601	356734.4947	282877.5577	283986.6604	272275.4106	263.6044946
thymine	60269.42577	108300.4567	116209.8115	130624.0016	58482.26691	89850.82238	81752.58166	273.9918071
trans-Cinnamate	46684.1199	140121.6922	148988.1662	71223.85613	167460.6903	236785.2187	202669.1209	1815.36326
Trimethyllysine	826606.314	1326720.12	1517757.519	1413355.649	1481958.603	2012867.492	1839306.367	1056.717097
tryptophan	1487705.73	2864580.181	2901405.87	2222644.845	3102288.249	4172535.294	3832225.176	366.723545
UDP-N-acetyl-glucosamine	1813915.819	1709161.135	1641711.172	1473759.878	630925.8391	651179.244	623844.0973	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	medRt	medMz	PubChem	KEGG
17-phenyl-trinor-PGE2 isomer	2.455	387.215759	NA	NA
2'_3'-Anhydroadenosine	4.612	250.092987	NA	NA
3_4_5-Trimethoxycinnamic acid	2.509	239.092499	NA	NA
3-Acetylacetanilide isomer	9.971	178.085953	NA	NA
4-(Trimethylammonio)but-2-enoate	13.137	144.101913	NA	NA
4-acetamidobutanoate isomer	12.559	146.080994	NA	NA
4-Hydroxyisoleucine isomer 1	10.592	148.096512	NA	NA
5-(Benzyloxy)-2-sulfanylphenol isomer	10.805	233.062775	NA	NA
5-methylthioadenosine (degradation product?)	4.389	298.096771	NA	NA
7-ketocholesterol	2.459	401.341492	53477696	NA
Acetyl-CoA	13.074	810.13269	444493	C00024
AMP	13.334	348.070129	6083	C00020
arginine	17.09	175.118652	6322	C00062
asparagine	13.242	133.060715	6267	C00152
ATP	13.739	508.002472	5957	C00002
biotin	8.222	245.095215	171548	C00120
Butyryl-L-carnitine	8.558	232.154312	213144	C02862
Carnosine	13.839	227.113785	439224	C00386
CDP-ethanolamine	13.651	447.067352	123727	C00570
citrulline	13.481	176.102814	9750	C00327
CMP-N-glycoloylneuraminate	13.533	631.149231	53481387	C03691
Creatine phosphate	13.423	212.042816	587	C02305
CTP	13.824	483.991852	6176	C00063
Cysteine-glutathione disulphide	13.724	427.094849	78301986	NA
Dehydrocholic acid	2.424	403.247681	6674	C13154
Dehydroglutathione	13.291	306.075256	NA	NA
Deoxycytidine	7.894	228.097626	13711	C00881
D-phospho-L-serine	13.747	186.015961	NA	NA
Equol isomer	10.547	243.100677	NA	NA
ethyl serine isomer	12.888	134.080811	NA	NA
folate	13.193	442.146759	6037	C00504
Formimino-L-glutamic acid	13.143	175.071182	439233	C00439
Gamma-Glu-Leu	11.4	261.143555	151023	NA
GDP	13.766	444.031403	8977	C00035
Ginsenoside Rh3 isomer	1.972	605.444153	NA	NA
Glaucasterol isomer	2.426	383.330933	NA	NA
Gln-Glu	13.419	276.118958	7020029	NA
glutamate	13.083	148.060364	33032	C00025
glutamine	13.199	147.076324	5961	C00064
glutathione disulfide	13.735	613.159119	65359	C00127
Glycerophosphocholine	13.393	258.109955	657272	C00670
Glycerylphosphorylethanolamine	13.29	216.062775	123874	C01233
GTP	13.884	523.997681	6830	C00044
hexanoyl carnitine	7.35	260.185303	NA	NA
Hexanoyl Glycine	2.709	174.112228	NA	NA
histidine	14.446	156.076538	6274	C00135
Homoarginine	17.617	189.134567	9085	C01924
Homostachydrine	9.667	158.117386	115244	C10172
hyaluronate	2.295	777.234253	53477741	C00518
Hydroxybutyrylcarnitine	11.593	248.148773	53481617	NA
hypoxanthine	7.455	137.045532	790	C00262
Imidazoleacetic acid	10.542	127.049744	96215	C02835
Indole-3-acetamide	3.968	175.086441	397	C02693
Indoleacetic acid	2.822	178.086182	802	C00954
Inositol cyclic phosphate	13.739	243.026535	122331	C04299
L-arginino-succinate	13.891	291.129517	NA	NA
L-Carnitine	12.954	162.112305	10917	C00487
Leu-Ala	12.998	203.138916	81721	NA
L-Pipecolic acid	17.103	130.086227	439227	C00408
Lys-Gly isomer	11.627	204.134079	NA	NA
lysine	17.196	147.112762	5962	C00047
LysoPC(14:0)	6.867	468.308411	460604	C04230
LysoPC(16:0)	2.851	496.340332	460602	C04230
LysoPC(16:0) (1)	6.859	496.339874	NA	NA
LysoPC(16:1)	2.855	494.324554	24779461	C04230
LysoPC(16:1) (1)	6.859	494.32428	NA	NA
LysoPC(18:0)	2.848	524.371582	497299	C04230
LysoPC(18:0) (1)	6.852	524.371216	NA	NA
LysoPC(18:1)	2.848	522.356018	16081932	C04230
LysoPC(18:1) (1)	6.854	522.355591	NA	NA
LysoPC(18:2)	2.779	520.340271	11005824	C04230
LysoPC(18:2) (1)	6.854	520.340759	NA	NA
LysoPC(20:0)	2.849	552.403503	24779473	C04230
LysoPC(20:1)	2.844	550.38739	52924051	C04230
LysoPC(20:1) (1)	6.852	550.386902	NA	NA
LysoPC(20:3)	2.777	546.355957	53480467	C04230
LysoPC(20:3) (1)	6.852	546.355591	NA	NA
LysoPC(20:4)	6.852	544.34021	24779476	C04230
LysoPC(20:4) (1)	2.848	544.340271	NA	NA
LysoPC(22:4)	6.852	572.371765	52924039	C04230
LysoPC(22:5)	6.852	570.356262	53480473	C04230
LysoPC(22:6) isomer 1	2.846	568.340515	NA	NA
LysoPC(P-16:0)	6.849	480.344879	10917802	C04230
LysoPE(16:0)	2.784	454.293427	53480922	NA
LysoPE(16:0) (1)	6.859	454.292908	NA	NA
LysoPE(18:0)	2.848	482.324493	53480667	NA
LysoPE(18:0) (1)	6.854	482.324158	NA	NA
LysoPE(18:1)	2.844	480.308868	53480924	NA
LysoPE(18:1) (1)	6.854	480.308594	NA	NA
LysoPE(18:3)	6.865	476.277344	53480927	NA
LysoPE(20:0)	6.854	510.355469	53480930	NA
LysoPE(20:0) (1)	2.846	510.355896	NA	NA
LysoPE(20:4)	2.798	502.293915	53480936	NA
LysoPE(20:4) (1)	6.854	502.292938	NA	NA
LysoPE(22:0)	2.848	538.387268	53480939	NA
LysoPE(P-16:0)	6.852	438.297913	42607469	NA
methacholine	13.478	160.133072	1993	C07471
methionine	9.615	150.058319	6137	C00073
methyladenosine monophosphate	13.609	361.078522	NA	NA
Methyl-Histidine	13.162	170.092285	NA	NA
Myristicin isomer	2.676	193.085693	NA	NA
n5-Iminoethyl-l-ornithine	11.377	174.123489	NA	NA
N-acetyl-glutamine	10.493	189.086685	NA	NA
N-Acetyl-L-arginine	13.164	217.129303	67427	NA
N-Alpha-acetyllysine	13.458	189.123032	92907	C12989
nicotinamide	4.034	123.055229	936	C00153
N-Methyl-L-lysine	17.805	161.128281	164795	C02728
NN-dimethylarginine	16.712	203.150085	NA	NA
Oleoylcarnitine isomer 1	2.775	426.358154	NA	NA
O-Phosphorylethanolamine	13.878	142.026306	1015	C00346
ornithine	16.367	133.096985	6262	C00077
O-succinylcarnitine	13.143	262.128448	71464481	NA
Oxiracetam isomer	13.493	159.076431	NA	NA
palmitoyl carnitine C16:0 isomer 1	2.774	400.342163	NA	NA
PC (22:6/18:3)	2.846	828.554504	NA	NA
PC (30:0)	4.073	692.559204	NA	NA
PC(14:0/16:0)	2.848	706.539246	129657	C00157
PC(15:0/22:5)	3.978	794.57019	53478653	C00157
PC(15:1/22:6)	3.972	790.538757	52922404	NA
PC(16:0/14:0)	4.076	706.538696	24778679	C00157
PC(16:0/15:0)	4.073	720.554749	24778680	C00157
PC(16:0/16:0)	4.032	734.569275	452110	C00157
PC(16:0/16:1)	4.015	732.553589	6443788	C00157
PC(16:0/18:1)	6.792	760.585083	24778688	C00157
PC(16:0/18:2)	3.998	758.569763	5287971	C00157
PC(16:0/19:1)	4.026	774.600647	52922416	NA
PC(16:0/20:3)	4.005	784.584534	24778715	C00157
PC(16:0/20:4)	2.769	782.571411	10747814	C00157
PC(16:0/20:5)	2.811	780.553528	24778723	C00157
PC(16:0/22:6)	3.985	806.570312	6441886	C00157
PC(16:1/18:2)	4.012	756.554993	24778768	C00157
PC(17:0/18:2)	3.977	772.585205	NA	NA
PC(17:0/22:6)	3.921	820.585449	24778795	NA
PC(17:1/16:0)	4.013	746.570251	52922533	NA
PC(18:0/20:2)	4.015	814.631348	24778847	C00157
PC(18:0/22:6)	2.779	834.601074	24778876	C00157
PC(18:1/22:6)	2.846	832.586243	24778901	C00157
PC(18:2/15:0)	4.012	744.555176	52922715	C00157
PC(18:2/16:0)	2.799	758.569946	24778972	C00157
PC(18:2/16:1)	2.844	756.555603	52922719	C00157
PC(18:2/17:1)	3.989	770.567993	52922723	NA
PC(18:2/18:0)	3.996	786.60083	15378085	C00157
PC(18:2/18:1)	2.848	784.582947	53478785	C00157
PC(18:2/19:0)	4.02	800.61731	NA	NA
PC(18:2/22:6)	2.844	830.570435	24778983	C00157
PC(18:3/16:1)	2.773	754.540405	52922773	C00157
PC(20:0/22:6)	3.978	862.632812	24779053	C00157
PC(20:1/22:6)	3.978	860.617188	52923147	C00157
PC(20:2/22:6)	2.84	858.601929	10854909	C00157
PC(20:4/18:0)	3.974	810.600647	52923291	C00157
PC(20:4/20:0)	3.989	838.632385	52923307	C00157
PC(20:4/22:6)	3.978	854.569641	52923327	C00157
PC(20:5/16:0)	3.989	780.554688	52923341	C00157
PC(20:5/16:1)	2.842	778.540039	52923343	C00157
PC(21:3/16:0)	4.005	798.600403	NA	NA
PC(22:5/20:4)	2.972	856.587158	53479309	C00157
PC(22:6/16:0)	2.848	806.570618	24779131	C00157
PC(22:6/16:1)	3.944	804.553101	52923683	C00157
PC(22:6/18:0)	3.985	834.601135	52923691	C00157
PC(22:6/20:0)	2.849	862.632751	52923707	C00157
PC(22:6/20:1)	2.846	860.616882	52923709	C00157
PC(22:6/20:2)	3.978	858.601685	52923711	C00157
PC(22:6/20:3)	3.964	856.586548	53479409	C00157
PC(22:6/20:4)	2.842	854.570312	52923715	C00157
PC(22:6/22:6)	2.842	878.570679	24779134	C00157
PC(28:0)	4.133	678.507385	5459377	C00157
PC(30:1)	4.035	704.522644	24778615	C00157
PC(39:4)	3.987	824.617065	NA	NA
PC(P-36:2)	4.003	770.605408	NA	NA
PC(P-36:3)	2.848	768.590759	NA	NA
PC(P-36:3) (1)	3.987	768.590149	NA	NA
PC(P-38:3)	3.989	796.621765	NA	NA
PC(P-38:4)	2.846	794.606873	NA	NA
PC(P-38:4) (1)	3.985	794.606506	NA	NA
PC(P-38:5)	2.808	792.592102	NA	NA
PC(P-38:6)	3.978	790.574585	NA	NA
PC(P-40:5) (1)	2.848	820.622253	NA	NA
PC(P-40:5) (2)	3.978	820.622375	NA	NA
PC(P-40:6)	2.777	818.605957	NA	NA
PC(P-40:6) (1)	3.978	818.606995	NA	NA
PE(16:0/18:2)	3.982	716.523499	9546747	C00350
PE(16:0/20:4)	3.976	740.52356	9546800	C00350
PE(16:0/20:5)	3.978	738.507996	52924919	C00350
PE(16:0/22:6)	3.974	764.523376	9546799	C00350
PE(16:1/16:0)	3.982	690.507141	52924223	C00350
PE(16:1/20:4)	2.743	738.508118	52924915	C00350
PE(17:1/18:2)	4.032	728.522095	52924274	NA
PE(18:0/18:0)	4.032	748.581604	447078	C00350
PE(18:0/20:4)	3.966	768.554993	5289133	C00350
PE(18:0/22:6)	3.976	792.554565	9546798	C00350
PE(18:1/16:0)	4.017	718.538208	53479621	C00350
PE(18:1/20:4)	3.962	766.53772	53479635	C00350
PE(18:1/22:6)	2.801	790.539185	53479643	C00350
PE(18:2/18:1)	3.982	742.539429	53479661	C00350
PE(20:4/17:1)	2.757	752.520142	52924642	NA
PE(22:6/16:0)	2.804	764.523926	52924862	C00350
PE(22:6/20:2)	2.799	816.553894	52924853	C00350
PE(22:6/P-18:0)	2.721	776.559143	53479984	C00350
PE(22:6/P-18:0) (1)	3.974	776.560364	NA	NA
PE(42:9)	2.799	814.538025	53479768	C00350
PE(O-18:0/22:6)	2.721	778.575195	NA	NA
PE(P-16:0/20:4)	2.801	724.528931	52925126	NA
PE(P-16:0/22:6)	2.799	748.528992	5283497	C00350
PE(P-18:0/20:4)	3.958	752.560547	9547058	C00350
PE(P-18:1/20:4)	2.731	750.544373	NA	NA
PE(P-18:1/22:6)	2.716	774.544067	NA	NA
PE(P-18:1/22:6) (1)	3.969	774.54425	NA	NA
PE(P-19:1/18:0)	4.02	744.590454	NA	NA
PE(P-35:0)	4.037	718.574707	NA	NA
PE(P-38:5)	3.955	750.543518	NA	NA
PG (34:1)	3.976	749.532227	NA	NA
phenylalanine	8.364	166.08609	6140	C00079
Phenylpropionylglycine	2.628	208.096542	152323	NA
Phosphodimethylethanolamine	13.768	170.057495	151438	C13482
Phosphorylcholine	14.031	184.07309	1014	C00588
Pipecolic acid isomer	4.214	130.086121	NA	NA
pirbuterol isomer	11.05	241.153976	NA	NA
prenyl-L-cysteine isomer 1	2.611	190.089478	NA	NA
Pro-Ala	11.393	187.107178	418041	NA
Pro-Glu	13.277	245.113266	3563697	NA
Pro-Ile	10.969	229.154282	7079601	NA
Pro-Leu	13.388	229.154495	NA	NA
Propionyl carnitine C3	9.492	218.138565	NA	NA
PS(22:6/22:4)	1.972	884.543335	52925955	NA
S-3-oxodecanoyl cysteamine	2.396	246.15213	124202115	NA
S-Adenosylmethionine	14.953	399.144257	34756	C00019
Saringosterol isomer	2.366	429.372772	NA	NA
Sorbitol-6-phosphate	13.987	263.053772	618	C01096
Sphingosine	3.956	300.289795	5280335	C00319
taurine	10.512	126.021744	1123	C00245
Thiamine pyrophosphate	13.959	425.044281	1132	C00068
Thiomorpholine 3-carboxylate	6.952	148.042557	440159	C03901
thymine	4.836	127.049957	1135	C00178
trans-Cinnamate	8.436	149.059418	3713	C00423
Trimethyllysine	17.713	189.159683	440120	C03793
tryptophan	8.329	205.096985	6305	C00078
UDP-N-acetyl-glucosamine	13.289	608.088684	445675	C00043
METABOLITES_END
#END