#METABOLOMICS WORKBENCH zihongc_20251003_154822 DATATRACK_ID:6525 STUDY_ID:ST004333 ANALYSIS_ID:AN007236 PROJECT_ID:PR002747
VERSION             	1
CREATED_ON             	November 6, 2025, 11:35 am
#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 - G6PD-knockout
ST:STUDY_SUMMARY                 	To profile potential pathways contributing to cell death upon G6PD loss, we
ST:STUDY_SUMMARY                 	performed metabolomics to evaluate dysregulated metabolic pathways in activated
ST:STUDY_SUMMARY                 	G6PD-knockout CD8 T cells. Consistent with the observed upregulation of SLC7A11
ST:STUDY_SUMMARY                 	(cystine-glutamate antiporter), we observed accumulation of cystine (>10-fold)
ST:STUDY_SUMMARY                 	as well as depletion of glutathione (>100-fold, both reduced and oxidized
ST:STUDY_SUMMARY                 	forms), TCA intermediates and their related amino acids.
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 1 of 2
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6J
SU:AGE_OR_AGE_RANGE              	7-8 months old
SU:GENDER                        	Male
#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           	1721	1721-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1721-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1721	1721-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1721-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1726	1726-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1726-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1726	1726-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1726-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1731	1731-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1731-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1731	1731-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1731-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1718	1718-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1718-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1718	1718-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1718-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1719	1719-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1719-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1719	1719-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1719-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1725	1725-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1725-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1725	1725-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1725-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	blank	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.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	T cells were harvested from mice with the following genotypes: G6pd ctrl: G6pd
TR:TREATMENT_SUMMARY             	flox/Y; G6pd ko: G6pd flox/Y, 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.
#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	1721-wt-1	1721-wt-2	1726-wt-1	1726-wt-2	1731-wt-1	1731-wt-2	1718-ko-1	1718-ko-2	1719-ko-1	1719-ko-2	1725-ko-1	1725-ko-2	blank
Factors	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:NA | Sample source:blank
1-Methylguanine	201209.45	226998.2	263751.84	287171.78	155976.58	329452.97	30450.85	28862.28	67910.49	60388.58	68297.27	54829.48	266.18
2-Methyl-2_5-dihydro-1_3-thiazole-4-carboxylic acid isomer	313254.66	468912.34	590667.75	634593.5	166920.86	715761.56	3906.93	6163.48	6410.45	10597.13	29991.11	19176.79	0
3-Acetylacetanilide isomer	150154.94	171746.61	145449.45	153717.02	175620.92	179891.75	122680.99	145140.25	224633.7	216357.19	196284.17	171811.77	451.8
4-(Trimethylammonio)but-2-enoate	590673.44	713947.44	597101.94	656303.75	780525.06	808380.94	351422.88	421167.91	761678.19	669626.75	631853.5	525020.31	4418.33
4-acetamidobutanoate isomer	101332.34	108275.88	97576.25	106575.09	164136.11	107848.15	17913.73	36434.86	78037.2	70232.21	56984.62	32015.89	6414.41
4-Guanidinobutanoic acid	368529.03	365307.84	383772.09	405002.12	439215.34	333122.72	107275.84	121855.4	180210.25	178252.42	183208.3	172509.19	14359.58
4-Phenoxypyrimidine isomer	10005288	8441991	10328268	9326999	6569961.5	6315174.5	5455132.5	3653396.25	8482199	6434575.5	12783112	11340373	29512.62
4-Trimethylammoniobutanoic acid	311196.53	513231.12	479757.75	517573.62	445347.34	499622.41	15087.79	17544.01	35729.93	25220.09	38043.1	51731.29	40915.57
AICAR	89040.38	65147.53	89533.87	106674.66	117902.09	103506.54	508.51	0	0	0	17685.32	16098.17	0
5-methylthioadenosine	2203605	2164573.5	1369567.12	2095452.5	1832069	1395212.12	21403.16	27299.99	20845.75	16967.04	78460.31	60623.88	0
7-Ketocholesterol	422081.41	435870.84	313468.34	241878.73	333545.25	299179.28	327445.34	282135.97	394229.47	423193	561311.19	594271.75	0
L-Acetylcarnitine	24299730	24593650	26136578	29723002	27527078	29066018	5077001.5	5807467.5	9640941	8526804	12933169	12411148	1229.19
Acetylcholine	6701976.5	7062794.5	6729946	7480352	7464782.5	8109775.5	1170898	1413305	2425426.25	2159741	2972932	2618129.75	5779.89
Acetyl-CoA	268835.97	236511	243248.88	265742.22	292243.59	281409.12	887.87	1633.91	4896.12	2509.51	10040.91	9218.66	0
Adenine	112434.97	175686.95	214412.38	242350.89	191173.7	316567.59	18925.39	26292.24	50849.92	49032.38	62975.57	43902.29	2298.6
Adenosine monophosphate	238635.89	205375.45	255951.83	289116.97	336647.16	355424.66	5967.66	8098.62	7514.94	8733.97	28052.58	23647.3	827.57
Arecoline isomer	81043.84	74920.82	76150.31	95313.41	89471.43	101229.49	21636.39	24345.3	47413.98	40319.3	46724.86	41668.31	2909.04
Asparaginylglutamic acid	403454.16	222847.14	321247.22	430447.03	453604.59	503300.34	5481.93	7685.85	16570.51	12117.19	36779.42	29960.23	248.02
Aspartyl-Aspartate	168466.48	153988.98	165913.27	160913.98	199586.33	184305.17	878.68	4109.8	4504.81	3579.66	10060.48	3011.42	0
L-Asparagine	7985467.5	8501508	8109345.5	8173073.5	9466945	9695113	2681096.75	3768198	6049312.5	5613864	6558412	4876127.5	6463.91
Adenosine triphosphate	17131832	14475876	16675415	15974744	16017411	16635112	29254.81	154655.06	105563.45	146643.55	622851.94	502138.16	0
Benzoic acid isomer	97365	114558.19	115150.29	108499.66	155992.59	144621.92	41488.88	122584.88	125967.82	187898.36	182370.23	134634.75	182.52
Benzyl butyl phthalate	134224.45	88133.37	72749.55	420229.5	364550.97	101458.73	132205.62	105186.04	93825.99	57301.45	91280	74637.74	36271.56
Biotin	475619.47	583067.81	469329.66	523899.38	607632.94	820629.19	179606.98	211600.42	599012.44	521048.34	484310.59	287215.41	367.88
Butyrylcarnitine	13122811	13014263	12847336	14232093	12981995	14910013	1197316.62	1465979.62	3235406	2782480.75	2568275	2041762.12	1222.67
Calonectrin isomer	96516.28	111048.75	101621.91	48627.64	127337.43	145648.53	72091.43	79437.04	148044.94	149931.11	129496.99	103607.06	377.53
Carnosine	990955.19	953505.31	909257.81	1031187.5	1202476.88	1122744.5	514818	603311.06	1103526.5	891694.81	840752.31	655662.06	2117.21
ceramide(d18:1/16:1)	301862.34	313252.81	205736.56	174105.36	229934.42	244889.81	48424.5	35626.93	41087.45	38942.6	67682.91	61024.98	7174.72
Citrulline	2666039.25	2800253.75	2705461	2748694	2879346	2889900.75	1541981.5	2013525.12	3833099.75	3049199.25	3092345.25	2605117.75	11437.76
CMP-N-glycoloylneuraminate	363257.5	306225.59	353161.62	359009.34	371908.22	385789.84	6321.35	14889.59	15935.3	27685.59	28239.22	27350.27	0
Phosphocreatine	591948.94	489564.84	455593.41	478802.5	483510.59	492880.22	4161.49	4719.17	4784.37	1942.63	33483.28	28204.24	1555.4
Cytidine triphosphate	2860130	2181970.25	2635172	2302017.25	2496794	2386055.25	2014.71	22933.15	6181.1	16243.36	54405.89	42624.41	0
Cysteineglutathione disulfide	2023989.12	1236733.5	1336955.25	843967.69	2054879	1456923.38	158218.92	193384.98	375597.47	232042.92	1027220	403571.75	3832.18
Cystine	795090.69	732905.81	496045.34	435076.09	919903.25	648114.56	3781376.75	5541688.5	12553652	10422657	9522840	5192397.5	7357.54
Cytidine	16738.98	17588.86	15716.11	23562.21	25209.85	31213.27	139250	160276.7	443021.03	320085.84	329433.41	254307.48	0
Dehydroglutathione	713589.44	703900.56	797530.31	896384	650315.56	758283.69	2564.03	12891.24	1312.6	5032.73	17706.54	25168.56	0
Deoxycytidine	1055938.75	992176.69	1220383.88	1391170.5	1108125.62	1139000.88	57216.95	64330.78	164878.3	111142.41	194596.39	169046.78	177.54
Dihydrothymine isomer	1452963	1470176.62	1425443	1474167.38	1701271	1529535.38	923570.75	1044829.31	1368689	1350971.12	1305883.62	1283875.12	2075.96
Phosphoserine	789330.5	638482.5	443735.75	512254.12	499082.53	663950.5	625.7	4929.56	1266.84	4769.22	33685.73	20711.71	0
Equol isomer	255065.31	165418	187475.14	206133.05	244525.95	371020.25	23782.48	11777	113667.96	40002.78	104488.52	49824	213.12
ethyl serine isomer	93937.38	112200.21	93039.69	120266.7	123025.47	110986.77	82405.3	84332.18	125131.12	120732.24	128287.56	100688.54	3216.74
Formiminoglutamic acid	297147.97	238468.25	275715.59	314240.53	308430.75	304188.28	317249.72	394294.66	662693.5	511349.75	455689.34	419602.66	301.98
gamma-Butyrobetaine	6702796.5	7064017.5	6730760	7480675.5	7465346.5	8110330	1171340	1413476.62	2425776.5	2160203.25	2973445.25	2618449	5834.82
GDP-glucose	111747.44	96675.18	114309.52	107326.84	102937.34	103818.96	1030.21	1124.78	789.51	752.22	7833.22	4337.35	0
Glaucasterol isomer	210177.42	239732.11	195014.14	141514.84	185797.05	193932.94	17443.03	14918.19	23019.29	19066.21	36527.62	39526.55	535.41
Glutaminylglutamic acid	386706.91	383405.88	352447.28	400453.38	507878.53	506921.12	94971.72	117874.57	256892.17	191966.08	119679.28	92163.31	1484.05
Glutamic acid	67782296	65367296	63334924	66040668	71067048	70239000	20481758	24739016	41779588	36567508	47528036	38599652	4181.38
Glutamine	55637344	56864052	50918932	54703936	60638044	58473004	38053300	42936192	50484444	49125684	28141902	26332130	112324.62
Glutarylcarnitine	213075.12	255665.38	196389.02	239024.83	300870.72	320556.78	73639.58	95158.03	318721.78	227715.45	212371.56	123010.88	1147.69
Glutathione	1492006.88	2529486	2832132	3897800.75	3615966.75	3905702.75	3224.52	13348.53	4930.02	4988.11	17370.09	14709.83	528.97
Oxidized glutathione	4765130.5	1772395.12	3640870.25	1566113.12	3396109.25	2289311.75	11161.81	24193.69	13980.5	13510.21	91514.37	32360.04	1011.29
Glycerophosphocholine	187104688	154570944	178072352	198263088	204715312	213601968	4444496.5	7000963.5	10272171	9866440	32286966	30983622	1146.65
Glycerylphosphorylethanolamine	2151793	1908900.38	2266223	2496619	2650704	2796403.75	128863.07	128782.51	195543.52	178425.06	547449.69	486426.28	179.49
Guanosine triphosphate	1175688.12	702246.56	942571.19	827205.94	832286.81	865767.56	451.74	13167.14	2984.86	8801.55	22642.74	20472.72	0
hexadecadienoyl carnitine C16:2 isomer 3	76481.16	68298.75	54427.14	37887.55	80650.61	79583.55	197966.31	206893.92	297210.03	322519.5	215057.12	196873.55	4571.21
Hexanoylcarnitine	277453.22	298095.66	308761.97	341285.22	326576.97	376449.78	101462.35	107944.37	187501.31	173227.94	147855.78	118881.05	4351.1
Hippuric acid	291391.03	271829.09	242611.02	300852.72	317656.91	335343.94	62627.39	101976.12	313676.09	282701.84	286563.88	117475.48	651.4
Homocitrulline	199267.92	186618.58	172228.14	199738.95	225076.83	213474.92	83408.01	94336.62	232779.75	160320.67	188409.11	123198.48	355.28
Homomethionine isomer	178725.77	259004.5	305196.47	313193.81	267996.16	370521.09	2027.32	283.12	1052.35	3339.97	12947.03	12260.11	0
Homostachydrine	1062237.12	1144433.12	1019061.81	1131255	1255309.5	1304541.5	587042.69	711337.19	1204574.75	1060786.38	1043103.06	886865.31	1374.37
Hydroxyaspergillic acid isomer	595377.06	597848	607483.94	698709.31	667593.31	790951	139113.14	160253.42	321666.25	281165.16	343319.22	272698.16	1662.96
3-Hydroxybutyrylcarnitine	207628.75	212043.08	255925.42	288808.22	252499.62	250006.5	120383.05	122287.9	152270.02	140699.92	215079.62	209149.83	633.61
Hypoxanthine	54147.59	45679.12	72217.8	72365.65	39226.36	42252.88	918208.44	1010174.19	1661999.12	1583298.12	1468256.88	1207483.25	527.99
Imidazolepropionic acid	871153.31	1054537.12	860857.25	1042848.31	1124103.88	1201247.88	378134.72	545500.81	1022026.31	984014.19	850166.56	662667.56	1320.98
Indole-3-acetaldoxime N-oxide	356006.28	353079.97	268333.41	252841.92	234033.88	153450.45	1194891.75	456084.5	784672.81	456185.28	501512.16	317819.59	22491.7
Indole-3-acetamide	372747.97	365089.97	275272.25	346630.88	295569.41	238531.7	301797.38	244339.05	491662.09	339671.06	378372.91	310016.28	15317.43
Indole-3-acetic acid	511142.41	649706.75	539209.56	447594.47	642468.25	614118.19	221857.08	302443.91	684002.75	628387.12	536115.81	431608.97	1278
Indoleacetaldehyde	941626.44	1059745.25	943459.44	1128777.12	1233450	1270286.12	144029.17	175182.33	253473.55	250850.17	590758.94	543856.38	1905.15
Indoleacetaldehyde isomer	231501.69	296892.97	473685.78	519432	539941.56	563709.5	18567.32	61773.89	102751.15	99613.02	273703.41	194880.8	172.76
Indoleacetic acid	271203.38	307859.91	190208.05	226275.67	263161.78	215734.12	3379510	4415824	7882548	6292694.5	4055390.75	2458955.25	17604.99
Inositol cyclic phosphate	920397.5	838432.75	807680.69	789647.81	884636.69	871111.19	352642.53	519235.78	1154190	978535.56	919621	536225.94	308.88
Isoleucine	14916033	16320165	14400021	15649440	18429298	19517688	10395684	12530417	22635598	19314100	17965448	14382052	804.86
L-arginino-succinate	800831.44	733910.06	814615.75	888354.44	894322.69	896903.69	19096.15	23687.84	42738.39	36736.59	58893.72	45593.02	0
L-Carnitine	54882004	59597120	58694848	65015988	66154560	69245120	18091718	22892992	39708604	35890980	43001156	37504524	57445.96
Leucylalanine	1154705.38	1354941.38	1147693.5	1277573.5	1427980	1591892.62	715144.31	887697.81	1601391.12	1358739.88	1355991.5	1151976.62	2532.25
Leucine	19475274	20986006	18600778	19807212	23888382	25025232	14484185	17355770	32922238	27697712	25660032	19995294	12194.72
Glycylleucine	171335.05	186375.25	185677.62	189208.25	255040.3	207494.33	23560.13	46298.03	89260.06	87612.12	79243.82	57178.18	1201.47
linolenylcarnitine isomer	41795.68	56263.11	43084	29746.38	45664.11	45329.04	113702.6	106039.65	148703.02	163685.25	112938.66	112236.5	2405.24
Luguine isomer	580766.69	521701.38	577409.56	592030	542867.88	552403.38	28073.37	39598.98	53567.39	51688.51	156957.89	175379.62	0
Lys-Gly isomer	1512600.12	1812885.5	1562499	1744030.5	2099951.25	2339178.75	759137	1036024.81	2127640.75	1863297.88	1662629.12	1338453	0
Lyso-PAF C-18	216643.92	181978.61	201132.88	183677.62	222521.2	229517.5	45122.45	37441.57	29601.06	29614.92	50266.73	64176.54	0
LysoPC(14:0/0:0)	442402.97	469367.16	439331.16	472497.34	460445.09	558711.94	186005.17	188187.56	163823.88	193152.83	185903.08	224241.39	482.75
LysoPC(16:0/0:0)	35598284	36649408	31130944	32275998	44502796	45713940	12720949	13714541	22045326	19390286	20022466	17259974	8350.99
LysoPC(16:0) (1)	12846433	11303793	12373941	12594855	13231216	14585332	5860192	5296128.5	4923563.5	4440028	5710792	6769378.5	4280.54
LysoPC(16:1/0:0)	1877430.62	2103574.75	1869679.62	2050080	2211942	2624642.75	1115689.12	1248088.38	2061028.62	1702764	1397491.38	1148861.62	0
LysoPC(16:1) (1)	788459	853197.81	843569.5	869528.5	824306.75	969470.69	736182.56	600536.75	548201.75	561467.62	502555.41	593740.06	363.32
LysoPC(18:0/0:0)	19327490	18808460	17234400	17966010	22258710	22570034	11421884	12111072	17871554	16533229	16239752	14294580	3208.56
LysoPC(18:0) (1)	5738480.5	5067685.5	5374430.5	5433857	5535144	5873732	4273468.5	3562569	3105410	2976300.25	3623199.25	4328970.5	3978.27
LysoPC(18:1) (1)	3607794.75	3325330.75	3522187.25	3542102.75	3456904.25	3800133	3839692	3385926.25	2964930.25	3037894.25	2911052	3392660.75	475.37
LysoPC(18:1/0:0)	12369727	12567369	10892711	11167220	13666936	14278033	9862872	10300837	15990153	14153515	11326749	10214170	1120.11
LysoPC(18:2/0:0)	1197742	1465758	1229551.38	1285633.38	1270217.62	1556318	1209065.38	1389958.5	2125259	1908994.5	1485253.62	1131587.62	0
LysoPC(18:2) (1)	390613.03	411618.22	413557.53	430955.5	351712.59	435779.62	540512.06	471528.53	456036.59	407695.91	387377.09	447505.59	0
LysoPC(20:0/0:0)	108234.69	260402.42	89127.29	152333.42	178044.2	106038.47	169445.69	99743.78	247054.19	212122.58	83589.92	107325.47	0
LysoPC(20:1(11Z)/0:0)	965103.5	843209.19	854341.19	850580.31	1112453.62	1102916.62	545674.19	589183.38	858823.69	817711.31	788849.25	741494.69	976.72
LysoPC(20:1) (1)	230787.81	207955.45	217605.86	231398.61	217853.86	237391.98	170085.92	147141.03	141404.2	131102.92	158317.83	202822.77	595.27
LysoPC(20:2(11Z,14Z)/0:0)	145816.97	123306.07	134690.73	137853.75	133248.94	157701.98	164376.73	149363.52	131017.28	112239.06	192303.23	242405.81	0
LysoPC(20:3/0:0)	1048378.69	1112289.25	924788.5	1010192.25	1139722.38	1239183.12	1728181	1802303.38	2609682.25	2346294.25	1687299.62	1421922.62	0
LysoPC(20:3) (1)	291401.22	264438.09	261231.58	258129.81	251716.44	296282.25	651639.5	526977.31	436603.59	403135.34	371250.53	452372.34	0
LysoPC(20:4/0:0)	1695052.88	1699989.38	1471904.38	1503774.5	1737005.38	1979697.62	3721069.25	3793733	5768390.5	5071560.5	4073071.25	2855235	0
LysoPC(20:4) (1)	442188.28	441595.88	427721.03	449467.75	392678.78	473944.16	1457492.62	1223089.12	999401.31	944314	896259.5	1076724.75	0
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	61172.11	73418.43	50434.41	58357.31	32052.56	57001.17	116805.72	124514.73	189638.06	167687.94	83981.24	98697.29	977.69
LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)	150561.36	138741.47	127658.34	132264.67	138966.83	145008.58	276396.47	186618.95	165221.69	178825.81	162421.11	190925.33	0
LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	218443.38	208555.39	201881.25	205613.73	198142.33	226232.75	572841.06	478214.84	395695	371621	306394.28	366440.84	0
LysoPC(22:6) isomer 1	804714.81	780961.19	741945.19	810061.56	964291.56	1019450.5	1916275.62	1973063.62	2818488.75	2622637.25	1914230.5	1587093.5	0
LysoPC(22:6) isomer 2	201404.56	214635.25	199328	192058.55	200058	217384.36	681952.81	475653.5	473050.03	446979.75	404019.53	477975.66	0
LysoPC(P-16:0/0:0)	130379.28	127355.73	131128.14	130459.56	138992.89	155225.2	122453.25	99047.03	99410.16	93166.34	104783.02	125275.32	0
LysoPC(P-18:0/0:0)	215550.44	181560.92	210489.48	196027.12	216817.77	223533.62	125892.91	100360.73	93834.81	80971.22	143709.88	162983.84	0
LysoPE(0:0/16:0)	764557.5	724424.31	843121.25	776130.69	929104.75	1005717.69	163036.45	138210.92	205649.55	202493.08	386534.78	314371.88	1296.51
LysoPE(16:0) (1)	862324.5	749194.06	884907.06	915230.5	922968.69	994128.31	307168.38	273540.84	281141.88	301388.88	393498.66	451357	0
LysoPE(16:1) (1)	137053.42	112516.5	120227.26	136251.17	129785.85	139206.7	77498.91	83756.66	95932.74	81914.16	63415.89	68059.15	725.53
LysoPE(0:0/18:0)	1702681.12	1547048.88	1493066.62	1436630.38	1828597.5	1863847.62	836819.06	835880.44	1328902.38	1283823.88	1615731.5	1776269	781.03
LysoPE(18:0) (1)	1101533.12	1090289.75	1065562.5	1138413.62	1028276.19	1155783.5	644731.81	564624.38	509762.91	554545.06	1014576.56	1238903.88	361.62
LysoPE(0:0/18:1(11Z))	540222.19	494029.88	606151.88	533924.25	599118.75	739946.06	173735.88	145352.02	212884.56	208781.05	326756.59	263598.41	459.21
LysoPE(18:1) (1)	446867.62	381068.25	493055.84	494938.38	425367.91	475247.12	137918.48	123086.79	98535.01	110218.09	174857.69	198394.31	736.53
LysoPE(0:0/18:3(6Z,9Z,12Z))	236230.61	260759.61	202859.67	186352.38	253320.95	265336.66	305091.34	299421.56	345902.72	335509.25	218493.56	215953.62	0
LysoPE(20:0) (1)	345752.97	331155.62	319381.09	348696.78	355953.09	365966.88	299827.09	259545.56	240277.45	237164.3	268957	302950.28	0
LysoPE(0:0/20:0)	890174	1148891.12	957185.56	1008578.81	1372639.88	1304361.62	719643.81	772369.31	1245052	1071554.38	1032534.5	884528.31	0
LysoPE(0:0/20:1(11Z))	151086.83	139926.86	143912.42	147475.44	143385.42	149556.09	160673.27	146587.8	126209.77	124501.19	118111.34	145603.53	0
LysoPE(20:4) (1)	181297.48	161875.02	187037.25	184539.12	173217.48	176025.55	207114.67	283976.66	130254.44	160340.42	389992.72	245107.61	0
LysoPE(0:0/20:4(5Z,8Z,11Z,14Z))	178815.44	188441.7	208591.64	218436.25	192136.02	204691.12	164459.73	313527.31	113620.15	239447.38	600542.44	250656.69	5234.51
LysoPE(0:0/22:0)	222187.33	206859.77	136330.41	168194.52	201133.06	267621.94	177616.58	195509.14	288976.12	269959.09	225208.08	218721.48	0
LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	86846.09	89152.76	160975.3	106291.32	106215.41	119885.73	105933.32	159645.22	76588.01	85756.38	275161.59	199427.64	5960.41
LysoPE(P-16:0/0:0)	628136.75	549696.56	677750.69	706471.25	702799.06	766237.19	162738.28	141637.23	155290.23	138443.89	287750.66	332092.78	408.13
Methacholine	3624284	3531175.75	4231656.5	4551875.5	4875309.5	5128220	815534.5	974140.94	1723126.12	1402021.12	2204636.25	1966624.12	8158.21
Methionine	2038241.12	2236422	1878137	2114938	2569298.75	2689254.25	1553981.88	1816097.62	3715503.25	3073698.75	2821471.25	2152116.25	204.8
Methionine sulfoxide	226353.02	188474.08	175039	206853.38	224118.61	268284.03	128305.29	153900.17	308428.72	206647.61	182614.92	147043.31	674.85
1-Methylhistidine	1625373.88	1587737.5	1613829.88	1459975.5	2047271.5	1487910.62	1400334.62	1799901	2630448.75	2462220.5	2645687.25	2098031.75	4726.12
n5-Iminoethyl-l-ornithine	891233.69	1000856.44	876111.31	948630	1093371.88	1123464.12	584133.31	705127.75	1124811.62	1029447.25	936749.69	778312.56	203.01
N-a-Acetyl-L-arginine	1296381	1153694	1637715	1821480.38	1480753.38	1538045.62	74137.73	88087.35	118997.15	111954.94	213984.67	231841.64	445.37
N-Acetyl-L-glutamine isomer	169501.5	276993.78	315690.5	370266.62	282789.72	477332.16	13391.62	25472.83	51938.61	60221.79	66708.68	121605.38	1516.73
N-acetyl-ornithine	650558.69	734736.81	724125.19	816016.44	844075.94	1031318.94	591143.88	810042.56	950053.31	1013279.44	877425	1038825.44	2376.92
N-Acetylserotonin	100049.8	155529.45	147769.22	179523.89	137698.2	172084.95	2217.06	1029.38	3679.18	2622.7	13501.34	6778.96	1492.17
NAD	5086848.5	4904907.5	5255054.5	5318869.5	5328712	5669052.5	34271.79	56115.27	38565.79	47441.86	200075.42	189171.95	0
NADP	555567.19	552861.25	576188.94	608897.19	572038.5	601864.12	3095.66	7819.57	4178.7	7793.15	30651.31	25749.42	0
N-alpha-Acetyl-L-lysine	107357.76	105107.32	158537.42	158511.94	131694.19	208043.7	28761.79	41464.17	75393.27	79923.55	69244.26	106603.63	3037.11
N-Carboxyethyl-g-aminobutyric acid	416623.97	370069.75	327264.59	383060.5	470589.5	394619.09	321686.5	373294.22	812507.75	510531.84	577654.06	478333.25	3417.38
n-ethyl-d-serine isomer (1)	95748.44	113619.27	94323.28	121267.16	124963.22	112272.91	82967.98	84925.18	125601.59	121365.09	128764.63	101363.98	3588.7
Netilmicin isomer	72584.24	264167.06	59706.11	383547.66	396125.84	87953.5	56250.95	69430.6	92002.15	67440.18	68261.9	46357.88	37511.06
Niacinamide	18023306	17987442	8086178.5	12065259	16724648	7580048	8295918.5	8763788	15670199	9127701	14438187	3885002.25	5503.15
N-methylethanolamine phosphate	380231.34	317665.41	326850	355522.62	387152.97	384617.41	20164.11	21942.64	23363.42	20749.98	59514.94	49303.93	0
Norepinephrine	1564670.38	1571415	1052090.12	1600819	2082624	1184418.38	638436.31	858144.19	2026752	1244131	1608793.88	449637	11208.9
N-Palmitoyl tyrosine	82829.74	92489.22	62099.89	35558.7	62379.84	94666.52	246485.2	239753.98	293025.84	345682.97	261994.33	243006.38	1354.13
Oleoylcarnitine isomer 1	178236.48	169061.98	115936.48	152996.36	162442.45	195003.75	228479.33	223923.89	304159.75	276958.28	379828.59	326821.41	0
O-Phosphoethanolamine	57335.01	43927.08	102477.41	108375.6	82439.23	105004.72	48557.83	49660.09	98067.16	81949.62	428817.41	345608.31	1411.1
O-Succinylcarnitine	137560.98	197461.02	146189.98	172224.52	226824.3	237194.7	75197.59	99931.62	207351.95	204699.92	154602.94	153838.39	1155.3
Oxiracetam isomer	1667726	1693484.88	1564900.38	1600438.5	1754208.88	1777062	918281.19	1205178.12	2284959.25	1818673.62	1849596.38	1464571.38	8872.29
palmitoyl carnitine C16:0 isomer 1	244854.69	236920.56	313965.91	331886.16	316563.25	398840	171005.28	184131.12	244936.39	249271.05	466043.5	489552.16	1257.2
PC (22:6/18:3)	370565.03	349231.25	343663.38	313162.62	384860.09	300783.88	186947.83	170112.89	180573.92	206030.52	218195.89	196657.2	0
PC (30:0)	443667.22	434725.41	415795	468306.34	307851	276428.94	55751.95	37939.42	19855.34	30741.11	62267.07	73729.93	0
PC(13:1/22:6)	351873.78	304930.88	313537.16	282970.47	281148.53	237982.3	55186.67	35978.83	40651.1	45958.02	65931.54	57802.79	0
PC(30:0)	20221834	18556022	18172306	18844180	16313771	16298161	3174052.25	2421828.75	2412441.25	2668344.75	4659359.5	4306866.5	0
PC(15:0/18:2(9Z,12Z))	2831252.25	2409319.75	2503615.75	2675845	2402826.75	2294188.75	560197.44	501171.53	469698.66	508614.62	943927.19	912106.19	0
PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))	580980.19	537865.44	564438.75	593516.38	486241.53	445560.25	385231.66	375433.59	289987.25	361990.72	642538.94	567260.19	2144.15
PC(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	879665.69	873422.5	788405.06	857344	741861	720008.5	276261.03	196369.58	180225.17	195965.94	406488.53	318227.16	0
PC(16:0/14:0)	11096575	10427652	10180991	11063623	7646402.5	6592114	1302857.62	965564.69	587237.81	729999.44	1544200.62	1960475.62	0
PC(16:0/15:0)	697584.06	670931.69	590652.31	652550	467197.84	389394.34	502178	318082.47	169714.8	225819.05	469948.53	610893.19	0
PC(16:0/16:0) (1)	4334252.5	3910592.25	3716586.75	4140349.25	2620657.75	2208352.75	7140096.5	4280748.5	2036091.38	2781017.25	4681010.5	6015625.5	0
PC(16:0/16:1(9Z))	41815896	40103244	38340944	41260684	38590364	33316544	2070464.62	1644075.5	1163952.38	1501773.12	3334588.75	3653829.25	0
PC(16:0/17:1(9Z))	6288162	5630728.5	5368051.5	5583451.5	5398806.5	5127995.5	891474.56	819888.25	853365	863683.25	1658254.38	1604378.5	0
PC(16:0/18:1(11Z))	303631.28	287529.12	291994.56	321502.75	279064.56	267750.31	89226.38	75148.56	52865.44	60439.49	95673.82	115859.47	0
PC(16:0/18:2(9Z,12Z))	31271214	29977126	29153250	29717542	28346238	25334902	5497657.5	4540292	3423860	4348955	8219600	9283327	8854.3
PC(16:0/18:2) (1)	132196.67	127174.1	133433.91	151834.69	128918.98	126194.31	28440.14	24123.22	17371.32	18349.82	34031.3	42198.82	12641.56
PC(16:0/19:1(9Z))	885031.19	756964.31	725601.69	779260	645345.12	579132.25	279438.34	253153.67	154147.42	236877.45	370615.91	417406.5	0
PC(16:0/20:3(5Z,8Z,11Z))	17127768	15397339	14813117	15200984	14125331	12172416	4413512	3764234.75	3007810	3757529.25	6183074.5	6762521.5	1888.04
PC(16:0/20:4(5Z,8Z,11Z,14Z))	55981780	51868000	48242416	48417216	52335356	47102736	30225670	26403618	28552718	30801726	54730372	51512836	770.93
PC(16:0/20:4) (1)	16445920	14817780	13761377	14099635	14729904	13094061	9615963	8835747	7414382.5	9150313	15160663	15470320	1806.47
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))	9541813	8504851	8773471	8710194	9096989	8652308	2248876.25	2177829.75	2387590.75	2516612.25	4770993	4397257.5	0
PC(16:0/21:3)	890421.81	823149.31	781032.94	822217.69	729961.81	748700.31	202745	190578.19	164071.86	230316.58	385187.16	374396.16	0
PC(38:6)	7948034	7198004	6467768.5	6497092	7004460.5	6003360	2736536.25	2479862.75	2312791.25	2557097.75	4464230.5	4286820	937.28
PC(16:1(9Z)/16:0)	96791832	89279640	90146328	94037024	94704296	88682272	5395228.5	4732095	5017130.5	5343916.5	10121551	9177425	0
PC(16:1(9Z)/18:2(9Z,12Z))	3705742.25	3655239	3540249.75	3606455.25	3290922	2893542.75	293769.91	247783.88	210137.86	238838.83	511651.03	532228.25	0
PC(17:0/18:2)	1597007.38	1465364	1454870	1459175.38	1349902.12	1251007.38	227905	182375.38	137812.36	173938.94	329566.53	370770.22	0
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	155789.25	159354.3	107455.44	139643.52	133211.03	132245.14	115755.91	85797.67	81733.76	104131.84	156401.69	178019.98	0
PC(17:1(9Z)/16:0)	3125425.75	2955311.75	2732329.75	2814389.25	2601720	2377988.25	516862.16	414543.34	305202.03	376283.09	730950.5	855219.69	0
PC(17:1(9Z)/18:2(9Z,12Z))	1531928.62	1389986.38	1425751.12	1425285	1303359.88	1218726.25	405050.25	336320.34	303242.5	318132.84	588679.56	604693.44	0
PC(18:0/18:1(11Z))	122951.62	116765.85	119207.94	122930.23	110132.01	93066.98	54425.03	39536.71	43611.4	42509.16	78164.02	64668.47	0
PC(18:0/18:2(9Z,12Z))	38386544	37115008	36477936	39244044	32372264	29232458	7747538.5	6009974	5491722.5	7012926.5	11721547	11734237	8994.4
PC(18:0/18:2) (1)	113530.32	111633.76	108663.41	136855.69	93685.09	87460.38	37171.64	30629.34	23852.16	25002.82	38231.96	44812.18	12463.02
PC(18:0/20:2(11Z,14Z))	837897.06	709882.69	764274.44	866256	591068.69	556573.5	398129.16	310286.66	202673.98	308106.28	419360.75	477422.16	0
PC(18:0/20:4(5Z,8Z,11Z,14Z))	25459570	23422582	21222296	23428482	21403946	19399474	20066778	16500603	16164893	19731954	32894480	32483600	4034.22
PC(40:6)	12558695	11456355	10640912	11096253	10549647	9398649	7900163.5	6598741.5	6942470.5	8356765.5	13293755	12931004	0
PC(18:1(11Z)/18:0)	212205.83	221567.38	230810.69	206409.27	194629.17	180277.94	138182.48	106982.38	131116.33	117082.56	165163.27	162986.95	0
PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	14920680	12777987	13491773	13513699	12759988	11266557	6767177.5	6116470	6974529.5	7800888	11385209	11102624	0
PC(18:2(9Z,12Z)/14:0)	14176975	13079161	13709477	14190769	14843133	13298359	633530.19	569859.56	523302.78	689704.44	1342118.75	1313924.62	0
PC(18:2(9Z,12Z)/15:0)	947538.06	926928.56	887153	970177.19	799941.31	775231.19	355442.78	315279.72	202695.67	259264.48	444555.91	447968.66	0
PC(18:2(9Z,12Z)/16:0)	86617760	79805448	77493848	82473696	77273800	73060264	13248612	11395328	11991057	13225325	24281610	22139654	7077.41
PC(18:2(9Z,12Z)/16:1(9Z))	13954793	13070096	12656928	13479948	12904769	11778331	1033156.25	927849.31	977259.69	975341.19	2104635.5	1985098.38	0
PC(18:2/17:0)	3724058	3429852.25	3370359	3552601.25	3154336.75	2967244	431548.91	383967.59	381570.88	370911.59	784720.94	698209	0
PC(18:2(9Z,12Z)/17:1(9Z))	523805	534851.19	519223.59	507223.47	463953.09	422800.09	165506.86	157169.77	72543.09	189858.19	224690.75	230719.39	0
PC(18:2(9Z,12Z)/18:0)	21330390	19904952	19457432	20209958	17272658	15676183	5292804	4105207	3123557	4132890.75	6613800.5	7664226.5	8994.4
PC(18:2(9Z,12Z)/18:1(11Z))	48009792	44482080	42180268	44592624	40770660	37320752	11198917	9385871	10182228	10417283	19770472	18810054	9330.95
PC(18:2/19:0)	311232.38	292531.31	274000.28	280615.66	232172.95	228697.44	75902.88	64897.01	47789.11	54962	86713.36	107006.68	0
PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	5803550.5	5246493.5	5150876.5	5010505.5	4909262.5	4446525	4304186	3973615.25	4451032	4856769.5	5897198	5696124	24038.39
PC(18:3(6Z,9Z,12Z)/16:1(9Z))	3742123	3259487.25	3358721.25	3464609.25	3554465	3456488.75	826118.5	771237.19	809896.06	865308.06	1911769.62	1791741	0
PC(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	99688.02	119013.41	99925.95	123049.3	100803.96	74289.36	52549.89	41886.27	65731.46	77558.4	128412.35	114447.8	0
PC(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	198739.83	187513.64	200923.55	199918.2	199893.67	135849.05	113942.02	80175.76	74239.82	107016.41	146111.3	168780.8	0
PC(42:6)	401681.59	344788.34	346147.53	361940.16	311753.22	261234.33	224062.58	203874.77	158448.06	227706.3	338060.91	330927.81	0
PC(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	492779.78	456255.75	438932.41	464535.16	418415.16	344564.84	298471.47	240763.61	223056.75	276789.41	477839.53	455725.53	0
PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	3271765	2849816	2907051.75	2886024.75	2746041.75	2581462	2114732.25	1776352.38	1947692.38	2216883	3815095.25	3670508	0
PC(20:4(5Z,8Z,11Z,14Z)/17:0)	1398979.5	1209310.38	1215004.5	1295936	1154027.88	1126319.88	1147835.38	931614.44	983595	1110616.38	1965077.5	1797384.5	0
PC(20:4(5Z,8Z,11Z,14Z)/18:0)	11238139	10172257	8856663	9632064	8974713	7762730.5	10015773	8840487	7298544	9293192	13746817	14121484	8024.55
PC(20:4(5Z,8Z,11Z,14Z)/20:0)	1258961.38	1147901.12	994285.5	1133037.25	904908	839438.5	872576.25	712791.75	567296.56	774709.06	1125875.88	1237457.38	0
PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	439907.59	381367.25	320856.16	361980.47	415436.78	295178.25	365990	297207.22	310035.84	351467.84	503054.25	406865.16	0
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)	2066748	1832993.62	1871321.88	1876550.5	2002287.62	1768883.12	515955.59	519407.84	442575.12	526625.44	953441.56	960017.44	0
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))	1700536.62	1284552	1466928	1345127.38	1460399.12	1457697.38	206099.08	213621.92	226525.58	258555.92	569792.44	503862.28	575.27
PC(21:3/16:0)	398100.38	355215.09	342692.28	363498.97	338863.66	288163.94	118711.51	101064.06	80789.05	112397.35	148318.81	177105.44	0
PC(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)	1374037.25	1195477.88	1134650.62	1147253.12	1148443.12	1025119.5	914641.5	799464.31	838988	962058.5	1549980	1576491.62	2793.05
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))	4198818.5	3737244.25	3401716.75	3389290	3626504.25	3227592	2437573.5	2310248.5	2544088	2900471.75	3479572	3382570.75	1251
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)	31313314	28128614	26031858	27937584	28599808	25818482	10414787	9342736	10473669	11529667	19369566	17823576	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	683209.62	604670.31	585091.75	537153.44	554275.19	495492.22	150764.83	138976.48	131540.48	151478.12	253215.69	235810.81	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)	675587.31	546107.56	493107.91	577461.75	540513.5	474402.66	357774.09	324970	328011.53	435317.5	672867.94	606406.31	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))	389474.91	367638.34	382839.34	328186.28	398210.75	344690.34	195933.55	165728.48	174611.12	235604.94	342267.22	326982.38	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)	4228669.5	3444515.25	3469238	3450354.75	3312749.25	2680129.75	2854147.25	2414832.25	2247456	2689574.75	4123696	4194017	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))	1065503.62	965587.69	917577.25	940220.69	931155.75	728428.5	785369.69	715951.31	636508.25	778261.06	1004953	966198.81	0
PC(22:6/18:1) (1)	3358922.75	2985792.75	3031404	2992934.75	2821432.25	2485517.25	1662980.88	1473716	1378775.12	1604438.62	2465360	2243985	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)	924580.69	940066.69	831655.25	891791	767325.31	729383.25	486149.12	400811.12	381956.16	485401.16	859907.69	851179.19	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))	1798626.62	1546700.12	1409073.88	1546190	1382223.38	1164931.12	765326.81	761855.69	748485.5	935532.69	1795434.88	1710044.62	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))	703070.75	639060.44	607671.81	601546.81	587944.56	502527.59	469449.03	399243	378567.34	431862.5	726062	738415.75	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	792498.81	730742.81	670945.06	662110.31	641223.06	549220.25	492214.41	416351.03	399570.66	484788.12	562045.5	566221.06	949.66
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))	3234973.25	2846007.25	2739983	2940673.75	2742028	2707930.75	2666595.25	2361036.75	2700849.75	2927325	3819929.25	3578117.25	0
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	903347.31	737568.5	719504.25	726717.5	776059	652068.06	530335.19	482581.5	528162.81	593106.38	748299.81	683639.5	0
PC(22:6/22:6) (1)	108944.65	109545.71	99526.71	97415.34	109661.91	80716.21	71016.96	65843.27	54512.06	62153.39	90632.96	89606.62	0
PC(14:0/14:0)	3064968	2782931.75	2462667.25	2817040.75	2155013.25	1906359.5	29493.03	28852.81	21422.91	22111.1	69863.85	67824.98	2167.99
PC(14:0/16:1(9Z))	5415512	4807099.5	5027212	5447660.5	4705614	3851787	58145.6	49171.91	31719.66	43067.69	103711.91	128265.16	1196.95
PC(32:1)	161821.11	160660.11	176534.75	185085.58	175513.58	161076.86	0	0	0	4658.87	7788.31	7512.01	0
PC(39:4)	248720.5	322724.09	238164.89	303881.88	244273.36	225570.62	186044.05	175911.89	124146.02	214997.61	300206.88	316453.5	0
PC(39:4) (1)	149174.64	151847.05	127353.91	130160.34	128587.15	110339.87	144211.23	100760.3	96711.75	120741.04	173722.95	160477.66	0
PC(P-34:2)/PC(O-34:3)	214771.33	219886.69	183647.62	211531.42	176911.92	171431.48	37579.84	34562.23	26148.93	41680.09	77333.46	65876.57	0
PC(P-36:2)/PC(O-36:3)	1024474.31	960488.69	834947.56	967445.56	792199.5	703613.56	139727.64	132279.83	105954.43	134406.89	323539.78	380304.97	0
PC(P-36:3)/PC(O-36:4)	8426827	7825017.5	7055304	7159056	7176808	6560433.5	2068153.62	1682405	1736278.88	2147385.75	5697325.5	5717284	0
PC(P-36:3) (1)	3354296	3052068.25	2682036	2830660.25	2802160	2424937.75	930332.56	815665.5	670341.69	858003	2078154	2185428.75	0
PC(P-38:3)/PC(O-38:4)	1263679.12	1404089.62	1120715.62	1383040.62	1088805.38	983790.25	483815	340057.62	335559.66	418412.47	1038144.69	1121446.62	0
PC(P-38:3) (1)	992060.94	841453.19	741584.31	834526.19	712072.06	611266.44	329528.97	278445.62	209746.44	290046.84	662781	760791.69	0
PC(P-38:4)/PC(O-38:5)	3811601.25	3473672	3619941	3682678.75	3343502.75	3145018.25	2324712	1922376.62	1853914	2324388.25	6244192	6071659.5	0
PC(P-38:4) (1)	1607751.62	1447345.62	1381567.25	1367342.88	1349733	1159029	981310.19	785511.81	733155.06	885739.75	2124379.5	2241179.25	0
PC(P-38:5)/PC(O-38:6)	4927769.5	4586381.5	4039738.25	4357064.5	4200888.5	3753463.75	1072144.38	903810.69	1057378.12	1100558.12	2927645.75	2674715.25	4334.95
PC(P-38:6)/PC(O-38:7)	145932.89	130452.91	118585.16	118753.81	122431.13	103508.29	93716.05	94117.91	111868.54	119990.28	183104.44	139053.89	0
PC(P-40:5) (1)	664716.94	704039.06	660712	642373.81	633844.25	571289.69	354081.66	238518.89	279874.53	332460.88	882508.44	931725.56	0
PC(P-40:5) (2)	377718.47	340999.66	285269.72	306210.09	286522.03	244823.12	172692.33	129221.12	115837.38	140594.48	382570.59	375153.91	0
PC(P-40:6)/PC(O-40:7)	1027854.69	1014657.06	1047756.31	987436.69	1005457.19	853778.94	502530.84	495228.03	505422.91	571834.38	1567477	1585095.5	0
PC(P-40:6) (1)	337445.06	323151.97	328936.97	308257.22	283868.78	187045.88	182065.06	153791.39	146543.31	170793.98	439370.5	415645.16	0
PE(16:0/18:2(9Z,12Z))	385740.28	383326.75	398815.91	473573.75	359448.66	352923.59	157587.98	132636.27	115324.12	121835.26	177092.44	174164.81	0
PE(16:0/20:4(5Z,8Z,11Z,14Z))	1727973	1794098.5	1544354	1369671.38	1488124.12	1533000.38	775563.69	535164	621567.94	702389.5	1065820.88	861277.56	0
PE(16:0/20:5(5Z,8Z,11Z,14Z,17Z))	364000.91	341715.12	305771.62	281977.22	318817.38	313425.41	37141.01	30960.71	28987.12	29317.51	57476.25	44360.33	0
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1337770.25	1422081.38	1242111.62	1349906.38	1183005.5	1197604.12	521214.12	363917.5	341236.34	433454.22	722025.69	576096.69	0
PE(16:1(9Z)/16:0)	150953.31	169954.55	138311.05	150623.17	155491.44	129701.32	22795.58	16203.22	12310.07	12732.08	27813.67	26810.13	0
PE(16:1(9Z)/18:2(9Z,12Z))	224539.56	264112.38	257366.62	289099.81	174516.45	217635	17196.88	12207.27	0	12078.48	20503.23	23273.74	0
PE(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))	553599.75	537428.44	576727.81	597746.31	486298.5	551497.25	64544.23	63174.77	50780.23	64716.34	107386.35	95200.69	0
PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	190044.17	193564.88	151741.88	153920.11	180826.77	118598.57	23714.64	25277.18	17195.33	19041.84	38093.26	22821.83	0
PE(17:0/18:2(9Z,12Z))	4292556.5	4065159	4136246.25	4422146	4223300.5	3604593.25	181254.14	139196.48	102389.5	124367.16	343109.72	364585.78	0
PE(17:1(9Z)/18:2(9Z,12Z))	260599	243313.42	251865.2	242107.02	228142.75	196332.77	14128.28	14532.32	5475.36	10347.99	18235.31	23872.4	0
PE(18:0/18:0)	149593.23	91070.62	114440.18	85286.4	51275.53	42735.36	123840.27	70391.33	32536.19	50000.24	97595.19	129482.82	0
PE(18:0/18:2(9Z,12Z))	962785.81	747655	720673.69	715372.5	543566.44	550727.94	16165.91	13505.37	7408.91	5615.12	92422.84	76543.64	0
PE(18:0/20:4(5Z,8Z,11Z,14Z))	2433172.25	2400085.75	2124479.25	1957409.38	1724186.12	1476503.62	2452732.25	1697202.38	1703481.5	1946362.38	3190029.75	2878850.25	0
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	370153.66	331811.56	266047.72	293488.28	239479.38	288320.03	6164.85	7314.57	0	0	28694.88	67376.41	0
PE(18:0/22:6) (1)	1220827.88	1205326.12	1099699.88	1013132.31	954322.5	740090.25	684085.06	490677.88	414924.41	469866.47	1025968.44	959712	0
PE(18:1(11Z)/16:0)	1174286.38	1037828.81	1044562.69	1140206.5	1029972.5	848227.94	232063.95	175859.98	118088.84	147092.55	203402	237745.88	1017.89
PE(18:1(11Z)/18:2(9Z,12Z))	723269.94	714354.5	789165	852866.81	600720.25	700973.31	238144.39	192689.73	123909.19	233449.75	327336.5	384792.28	0
PE(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))	2770514.25	1975269.38	2638436.5	1997401.12	2230527.75	1407180	862891	649014.31	544768	522800.91	984444.31	1224538	0
PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1108088.62	1042522.19	1088216.62	1181743.75	1063339.5	963496.44	471131.09	334326.22	365953.75	451934.75	661942.12	672631.44	0
PE(18:2(9Z,12Z)/16:1(9Z))	116365	96830.76	122535.79	113959.56	100320.57	99447.48	11941.8	9710.62	5790.79	8778.33	15645.48	14360.85	0
PE(18:2(9Z,12Z)/18:1(11Z))	529926.62	548783.44	542835.19	664229.31	441699.66	453311.75	179209.58	165149.09	125515.3	145798.7	216299.88	210095.27	0
PE(18:2(9Z,12Z)/22:2(13Z,16Z))	586946.25	507967.91	490065.66	462326.38	458079	402663.5	565806.25	508422.25	409599.59	462759.09	786818	835459.81	0
PE(20:4(5Z,8Z,11Z,14Z)/16:0)	1958059.12	1937904	1856032	2143435.75	1803939.88	1688272.62	1142106.88	941622.56	939568.94	1116868.62	1625871.38	1744808.5	0
PE(20:4(5Z,8Z,11Z,14Z)/17:0)	867907.31	756382.81	750364.69	780315.44	776231.06	701661.94	185608.48	184441.52	178222.67	183982.67	463956.66	432008.09	0
PE(20:4(5Z,8Z,11Z,14Z)/17:2(9Z,12Z))	89753.13	84600.82	111057.5	71377.47	100840.44	84654.92	0	0	0	8479.28	0	1199.49	0
PE(20:4(5Z,8Z,11Z,14Z)/18:0)	733625.25	550425.25	510008.25	524421.94	476420.59	521533.16	43480.93	10049.83	25605.38	15113.8	109391.21	213244.05	0
PE(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))	2320800	2148521	2275683.75	2332509.75	2018128.38	1775195.5	1118423.38	994907.75	846038.44	1001828.56	1628260.38	1606777.62	0
PE(20:4(5Z,8Z,11Z,14Z)/19:0)	16445265	14816917	13760613	14099235	14729079	13093516	9614963	8835331	7414329.5	9149956	15160371	15469723	1806.47
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	70608.8	95953.48	109686.95	78743.56	101302.37	80417.52	27368.09	23801.74	22672.81	38746.08	51595.44	31418.05	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)	1767643	1708506.38	1790062.88	1858546.5	1596025.88	1655766.88	861827.69	780746.25	788338.69	901705.56	1299522.88	1274525.88	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)	316927.72	287923.47	261668.61	284442.66	325038.91	292102.09	45062.35	49031.96	31432.53	31768.7	116944.21	99955.93	575.27
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)	1289691.88	1352020.62	1373388.12	1495450.5	1026491.56	1099804.38	1013720.75	930903.81	775495.44	902325.31	1607504.88	1772347.62	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))	3104076.75	2805742.25	2868178.25	2864694	3321368	2951625.25	780480.25	736172.81	829970.69	864530.5	1406826.12	1314984.38	0
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:0)	258273.39	229351.23	274887.62	289133.91	129681.09	198798.95	368053.5	332382.69	268921.75	342631.44	589603.44	657614.88	0
PE(22:6/P-18:0) (1)	244642.92	239604.12	217403.12	274135.44	103975.38	190908.12	237209.55	222891.8	159207.17	199434.33	395807.88	372275.5	0
PE(O-18:0/22:6)	140518.23	145777.89	128407.71	132439.36	86946.18	82526.15	150544.73	151705.05	140050.25	160772.23	293684.16	336820.34	2620.74
PE(P-16:0/20:4(5Z,8Z,11Z,14Z))	2089957.62	2214885.25	2118851.75	2529971.25	1948679	1860538.12	1875200.62	1720763.38	1661531.38	1913863.62	2787032.25	3057167.75	0
PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1659674.88	1281708.88	2056517.12	1985901.88	1734800.88	1709230.62	1245159.38	955603.94	990108.69	1109054.62	1853223.88	1685086.12	0
PE(P-18:0/19:1(9Z))	3386555.75	3170828.75	3055551.25	3286873	2969979.75	2618291.75	615428	459174.16	459790.5	569769.94	1413662.62	1304624.5	0
PE(P-18:0/20:4(5Z,8Z,11Z,14Z))	528243.81	526950.75	561547.81	567976.06	391964.5	395601.25	706534.25	644691.31	492063.16	663683.62	1023316.25	1246769.38	561.69
PE(P-18:0/20:4) (1)	824700.56	679567.69	791950.69	712226.69	583960.75	532157.94	810804.19	606601.06	477178.34	552808	1066290.62	1049793.62	3506.45
PE(P-18:1/20:4)	1128290.12	1010480.69	1209659.88	1185939.38	879071.56	979637.81	581974.31	551743.69	490688.66	639623.12	1058909.88	1170174.5	0
PE(P-18:1/22:6)	330737.97	282009.38	447166.97	343821.16	336520.47	268969.28	179178.62	197702.25	158305.88	245689.81	392160.97	470911.09	0
PE(P-18:1/22:6) (1)	226273.67	219126.08	236551.89	210416.45	196629.44	160481.7	119975.23	102458.97	80883.09	100373.12	237815.23	260920.55	0
PE(P-19:1/18:0)	1719023.62	1600891.62	1498702.62	1640234.12	1334907.12	1242136.5	329140.91	248253.05	228563.55	267628.97	596210.94	694911.12	0
PE(P-20:4/16:0)	2422376.25	2502451.75	2366827.25	2145432.75	2178018	1689574.38	1574025.38	1109681.5	1038392.69	1151293.88	2181709	1876473.5	0
PE(P-35:0)	3292371.25	3481890	3123663.75	3462132.75	3228677	3007769.75	289110.12	264646.16	268306.84	291186.31	570919.31	602336.88	0
PE(P-35:0) (1)	1762635	1650049.5	1642965.12	1713001.88	1506159	1295782.38	158371.42	119240.29	74538.36	102568.77	229005.62	275635.34	0
PE(P-38:5)	1186262.62	1164385.88	1125896.88	1027338.19	969362.69	800035	487738	353954.22	328773.34	382359.66	782050.94	719106.94	0
PG (34:1)	786769.94	773722.69	700567.5	619519.88	654352.31	509909.28	379370.41	269504.25	238721.39	271411.62	556293.25	495787.66	0
PG(16:0/18:0)	510503.5	365888.22	642130.5	516140.62	434529.34	440886.91	337761.72	243677.7	238916.8	283287.91	513587.5	564002.69	0
PG(18:0/18:2(9Z,12Z))	162368.52	108884.09	215303.94	173595.27	121239.31	154674.77	116983.82	99819.88	100682.84	121290.95	189988	223609.95	0
Phenylalanine	7010575.5	7500394.5	6259229.5	6513793.5	8309426	8200620	6001537.5	7345410.5	13475445	11251511	10589264	7942074.5	5468.02
Phenylpropionylglycine	119812.06	211444.17	188024.83	214828.83	254546.58	401709.12	61722.66	88841.9	208606.88	202205.5	143663.64	132057.45	2954.59
Phosphodimethylethanolamine	24382118	17314942	20010860	23133902	20358030	19205258	247431.05	366863.66	282777.66	203789.62	943545.5	768397.94	0
phosphonoacetaldehyde	275733.16	201736.42	268835.38	297663.62	305666.41	286182.16	4872.99	6104.81	11369.72	9612.85	39210.43	40702.14	0
Phosphorylcholine	119916608	94577000	75624616	145480480	122357992	117887416	756883.5	1622728.38	773730.75	601657.94	3020457.25	3521017.25	2302.87
Pipecolic acid isomer	200623	372016.72	314800.78	371212.25	322056.09	295334.97	11034.51	13039.02	17368.72	16547.86	19094.5	9075.99	19658.09
pirbuterol isomer	519438.03	549434.12	581727.5	608605.12	629480.06	673352.5	153021.88	189575.05	338451.66	307427.22	341754.53	291890.47	912.51
prenyl-L-cysteine isomer 1	2075012.62	2906011.25	2632449	2310376.5	2361359	2879834	102933.03	97426.59	95204.62	122176.32	300400.59	336603.28	1895.13
prenyl-L-cysteine isomer 2	1645647.88	1719998.38	1764473	1878828	1782304.62	1405290.62	94255.1	97400.7	66430.51	91802.55	218869.5	209262.5	782.17
Prolyl-Aspartate	122811.06	102946.48	112889.65	135085.7	126740.77	97108.98	528.77	1628	2989.07	4492.84	7332.17	3303.05	315.52
Prolyl-Glutamate	313774.72	280574.47	315604.72	365673.09	287057.72	254720.2	9377.67	9352.49	10642.84	11554.54	10226.86	10495.38	707.08
Pro-Ile	1040659.19	1204354.38	1095447.38	1240481.5	1365406.25	1467625.88	496246.84	632797.19	1112881	1018340.31	972944.94	821711.31	260.72
Pro-Leu	1576803.88	1773484	1635659.38	1732577.12	2015774.12	2149178.75	730554.75	893874.69	1779862.62	1530200.62	1405586	1103799.62	1673.69
Proline betaine	353756.28	388439.78	348867.16	372949.47	433095.5	407705.28	266056.06	305257.88	491351.09	433963.5	496458.09	405683.38	1239.44
PS(20:1(11Z)/18:2(9Z,12Z))	104728.69	94093.96	82101.38	127430.65	70999.21	80828.05	80590.59	46263.04	33865.46	37531.53	93924.68	106835.06	0
PS(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)	231729.52	178058.48	170701.33	267294.09	121182.43	146921.86	112250.31	63143.07	55855.77	57984.89	203017.27	196291	0
PS(18:0/18:2(9Z,12Z))	777518.69	796044.56	812407.44	738613.81	680404.69	660732.44	1038119	830860.75	850435.69	1053652.38	1636519.38	1626927.12	0
Pyridoxine	2806979	3206562.75	2737026.25	2945296.75	3567374.25	3622270	1979722.38	2340651.25	3825729.25	3514501.25	3244423.75	2711846.75	4019.27
S-Adenosylmethionine	1180599.88	1234731.5	1255358.38	1548854.38	1339240.62	1465474.12	10542.43	23515.37	8626.38	12470.35	47781.32	47280.41	0
Salsolinol isomer	15368720	15819025	13711944	15021341	18881798	19554202	459512.34	619852.56	1067466.88	851558.19	3874610.75	3222331	40504.42
Saringosterol isomer	887057.56	840667.69	804833.5	129165.3	709549.25	635890.75	527974.06	318218.53	643482.94	565751.44	1016855.19	939568.19	0
SM(d18:1/16:0)	480312.09	433428.5	436409.34	474681.03	338540.47	302722	1193971.62	841010.81	492264.38	619026.31	833743.44	917379.56	2866.2
Sphingosine	653232	666734.5	641937.69	603023.69	570151.81	535542.44	124739.91	118706.62	111691.54	126831.12	153172.39	130107.94	8367.44
Taurine	68381088	63125392	62810812	66503748	65224396	62664752	3323960	3069047	3597624	3177590.25	9816534	9164143	4110.15
Thiomorpholine 3-carboxylate	732256.19	713230.5	786134.06	787293.44	708848.06	727722.75	52717.41	41579.08	26868.32	36991.43	110731.98	114424.97	0
Thymine	217168.17	245141.23	233152.64	269317.62	240961.89	237578.2	19559.87	20526.96	36825.75	32396.31	49535.94	34034.55	671.09
Triethanolamine	187357.64	207138.75	135385.61	204865.08	166178.89	156394.53	124657.09	128836.04	164882.62	112835.96	145930.88	76341.71	46273.2
Trigonelline	181038.33	217740.31	179118.69	207006.39	232977.39	256075.3	110569.54	132541.08	227726.89	201996.3	211537.2	181092.92	443.74
L-Tryptophan	1804724.38	1843093.62	1676502	1732347.38	2217485.75	2260632	1412134.38	1755404.38	3427591	2848436.75	2682718	1966693.38	1142.82
L-Tyrosine	6416948	7138337.5	7313202.5	6700839.5	9584077	8960081	3089672	7236927.5	8615939	10829705	10144953	7583400	6782.87
Uridine diphosphate-N-acetylglucosamine	2215066	2249501	2410993	2377250.5	2342758	1977638.88	34208.26	35460.25	27639.09	33529.5	144799.27	166523.94	0
Valylglycine	249398.86	654510	719802.19	809252	672177	1472989	327763.53	600055.56	1430167.5	1187251.62	1196936	1828897.88	2097.28
adenosine	43052	67811.16	79743.38	115880.88	89577.62	143799.45	5358.59	5143.95	6660.53	8082.85	26996.04	19715.84	1150.68
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	quantified m/z	PubChem	KEGG
1-Methylguanine	7.535	166.072205	70315	C04152
2-Methyl-2_5-dihydro-1_3-thiazole-4-carboxylic acid isomer	7.768	146.026855	NA	NA
3-Acetylacetanilide isomer	10.391	178.086105	NA	NA
4-(Trimethylammonio)but-2-enoate	13.364	144.101959	NA	NA
4-acetamidobutanoate isomer	12.953	146.08107	NA	NA
4-Guanidinobutanoic acid	13.281	146.09259	500	C01035
4-Phenoxypyrimidine isomer	4.118	173.070938	NA	NA
4-Trimethylammoniobutanoic acid	2.891	146.117554	725	C01181
AICAR	13.647	259.104004	65110	C04677
5-methylthioadenosine	4.691	298.096893	439176	C00170
7-Ketocholesterol	2.587	401.341766	53477696	NA
L-Acetylcarnitine	11.406	204.12265	7045767	C02571
Acetylcholine	13.603	146.117538	187	C01996
Acetyl-CoA	13.125	810.132751	444493	C00024
Adenine	7.289	136.061584	190	C00147
Adenosine monophosphate	13.527	348.070099	6083	C00020
Arecoline isomer	14.378	156.101746	NA	NA
Asparaginylglutamic acid	13.654	262.103241	7019991	NA
Aspartyl-Aspartate	13.593	249.071793	332965	NA
L-Asparagine	13.502	133.060745	6267	C00152
Adenosine triphosphate	13.754	508.002899	5957	C00002
Benzoic acid isomer	10.657	123.043877	NA	NA
Benzyl butyl phthalate	2.518	313.143341	2347	C14211
Biotin	8.319	245.095367	171548	C00120
Butyrylcarnitine	8.893	232.154221	213144	C02862
Calonectrin isomer	2.563	351.180176	NA	NA
Carnosine	14.136	227.113846	439224	C00386
ceramide(d18:1/16:1)	2.538	536.503784	NA	NA
Citrulline	13.69	176.102844	9750	C00327
CMP-N-glycoloylneuraminate	13.529	631.148865	53481387	C03691
Phosphocreatine	13.474	212.042801	587	C02305
Cytidine triphosphate	13.814	483.99173	6176	C00063
Cysteineglutathione disulfide	13.791	427.095093	53477713	NA
Cystine	13.834	241.031006	595	C01420
Cytidine	9.142	244.092712	6175	C00475
Dehydroglutathione	13.373	306.075165	NA	NA
Deoxycytidine	8.107	228.097733	13711	C00881
Dihydrothymine isomer	13.382	129.065887	NA	NA
Phosphoserine	13.806	186.016129	68841	C01005
Equol isomer	10.732	243.100662	NA	NA
ethyl serine isomer	13.162	134.080917	NA	NA
Formiminoglutamic acid	13.28	175.071259	439233	C00439
gamma-Butyrobetaine	13.603	146.117538	725	C01181
GDP-glucose	13.715	606.084534	644106	C00394
Glaucasterol isomer	2.639	383.331207	NA	NA
Glutaminylglutamic acid	13.53	276.118622	7020029	NA
Glutamic acid	13.151	148.06041	33032	C00025
Glutamine	13.409	147.076324	5961	C00064
Glutarylcarnitine	13.086	276.144043	53481699	NA
Glutathione	13.341	308.090973	124886	C00051
Oxidized glutathione	13.766	613.159302	65359	C00127
Glycerophosphocholine	13.643	258.109833	657272	C00670
Glycerylphosphorylethanolamine	13.577	216.062927	123874	C01233
Guanosine triphosphate	13.865	523.997864	6830	C00044
hexadecadienoyl carnitine C16:2 isomer 3	2.599	396.311035	NA	NA
Hexanoylcarnitine	7.55	260.185364	3246938	NA
Hippuric acid	6.959	180.065399	464	C01586
Homocitrulline	13.589	190.118408	65072	C02427
Homomethionine isomer	2.869	164.073929	NA	NA
Homostachydrine	9.957	158.117523	115244	C10172
Hydroxyaspergillic acid isomer	13.663	241.154404	NA	NA
3-Hydroxybutyrylcarnitine	11.891	248.149017	53481617	NA
Hypoxanthine	7.367	137.045715	790	C00262
Imidazolepropionic acid	10.493	141.065765	70630	C20522
Indole-3-acetaldoxime N-oxide	4.048	191.081467	46173868	NA
Indole-3-acetamide	4.13	175.086502	397	C02693
Indole-3-acetic acid	2.756	176.070557	802	C00954
Indoleacetaldehyde	3.168	160.075668	800	C00637
Indoleacetaldehyde isomer	9.402	160.075607	NA	NA
Indoleacetic acid	2.921	178.086212	802	C00954
Inositol cyclic phosphate	13.814	243.02655	122331	C04299
Isoleucine	9.741	132.101822	6306	C00407
L-arginino-succinate	13.861	291.129822	NA	NA
L-Carnitine	13.252	162.112396	10917	C00487
Leucylalanine	13.25	203.138916	81721	NA
Leucine	9.164	132.101807	6106	C00123
Glycylleucine	12.938	189.123199	92843	C02155
linolenylcarnitine isomer	2.577	422.326477	NA	NA
Luguine isomer	13.646	336.087189	NA	NA
Lys-Gly isomer	12.037	204.134109	NA	NA
Lyso-PAF C-18	7.018	510.391846	NA	NA
LysoPC(14:0/0:0)	7.005	468.308746	460604	C04230
LysoPC(16:0/0:0)	2.955	496.340149	460602	C04230
LysoPC(16:0) (1)	7.013	496.339844	NA	NA
LysoPC(16:1/0:0)	2.959	494.324371	24779461	C04230
LysoPC(16:1) (1)	7.037	494.324158	NA	NA
LysoPC(18:0/0:0)	2.957	524.371521	497299	C04230
LysoPC(18:0) (1)	7.013	524.371338	NA	NA
LysoPC(18:1) (1)	7.008	522.355591	NA	NA
LysoPC(18:1/0:0)	2.957	522.355713	16081932	C04230
LysoPC(18:2/0:0)	2.958	520.340637	11005824	C04230
LysoPC(18:2) (1)	7.014	520.340698	NA	NA
LysoPC(20:0/0:0)	2.971	552.403137	24779473	C04230
LysoPC(20:1(11Z)/0:0)	2.96	550.387207	52924051	C04230
LysoPC(20:1) (1)	6.982	550.387146	NA	NA
LysoPC(20:2(11Z,14Z)/0:0)	7.015	548.372009	52924053	C04230
LysoPC(20:3/0:0)	2.959	546.355713	53480467	C04230
LysoPC(20:3) (1)	7.014	546.355896	NA	NA
LysoPC(20:4/0:0)	2.957	544.340027	24779476	C04230
LysoPC(20:4) (1)	7.014	544.340149	NA	NA
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	2.966	542.324036	11757087	C04230
LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)	7.015	572.371887	52924039	C04230
LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	7.015	570.356018	53480473	C04230
LysoPC(22:6) isomer 1	2.958	568.340088	NA	NA
LysoPC(22:6) isomer 2	7.013	568.340027	NA	NA
LysoPC(P-16:0/0:0)	7.015	480.344879	10917802	C04230
LysoPC(P-18:0/0:0)	7.016	508.37619	24779527	C04230
LysoPE(0:0/16:0)	2.922	454.293121	53480922	NA
LysoPE(16:0) (1)	7.015	454.292938	NA	NA
LysoPE(16:1) (1)	7.022	452.277344	NA	NA
LysoPE(0:0/18:0)	3.04	482.324402	53480667	NA
LysoPE(18:0) (1)	6.969	482.324432	NA	NA
LysoPE(0:0/18:1(11Z))	2.986	480.308655	53480924	NA
LysoPE(18:1) (1)	7.017	480.308746	NA	NA
LysoPE(0:0/18:3(6Z,9Z,12Z))	7.016	476.277344	53480927	NA
LysoPE(20:0) (1)	7.015	510.355591	NA	NA
LysoPE(0:0/20:0)	2.958	510.355591	53480930	NA
LysoPE(0:0/20:1(11Z))	7.015	508.339966	53480931	NA
LysoPE(20:4) (1)	7.015	502.29306	NA	NA
LysoPE(0:0/20:4(5Z,8Z,11Z,14Z))	2.932	502.292969	53480936	NA
LysoPE(0:0/22:0)	2.966	538.387085	53480939	NA
LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.932	526.292969	53480945	NA
LysoPE(P-16:0/0:0)	6.951	438.298065	42607469	NA
Methacholine	13.744	160.133163	1993	C07471
Methionine	10.099	150.05835	6137	C00073
Methionine sulfoxide	13.081	166.053284	158980	C02989
1-Methylhistidine	13.506	170.092316	92105	C01152
n5-Iminoethyl-l-ornithine	11.706	174.123535	NA	NA
N-a-Acetyl-L-arginine	13.451	217.129257	67427	NA
N-Acetyl-L-glutamine isomer	12.978	189.086884	NA	NA
N-acetyl-ornithine	13.13	175.107666	NA	NA
N-Acetylserotonin	2.88	219.112823	903	C00978
NAD	13.646	664.116516	5892	C00003
NADP	13.757	744.083008	5885	C00006
N-alpha-Acetyl-L-lysine	13.69	189.123154	92907	C12989
N-Carboxyethyl-g-aminobutyric acid	13.77	176.091705	2572	NA
n-ethyl-d-serine isomer (1)	13.121	134.080917	NA	NA
Netilmicin isomer	5.09	476.30661	NA	NA
Niacinamide	4.31	123.05529	936	C00153
N-methylethanolamine phosphate	14.184	156.041946	NA	C01210
Norepinephrine	4.536	170.081207	439260	C00547
N-Palmitoyl tyrosine	2.582	420.311096	6710112	NA
Oleoylcarnitine isomer 1	2.96	426.358154	NA	NA
O-Phosphoethanolamine	14.216	142.026321	1015	C00346
O-Succinylcarnitine	13.252	262.128418	71464481	NA
Oxiracetam isomer	13.679	159.076385	NA	NA
palmitoyl carnitine C16:0 isomer 1	2.958	400.342072	NA	NA
PC (22:6/18:3)	2.962	828.55426	NA	NA
PC (30:0)	4.361	692.559326	NA	NA
PC(13:1/22:6)	2.96	762.507812	NA	NA
PC(30:0)	2.989	706.539062	129657	C00157
PC(15:0/18:2(9Z,12Z))	2.978	744.555603	24778664	C00157
PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))	4.157	794.569763	53478653	C00157
PC(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.137	790.538757	52922404	NA
PC(16:0/14:0)	4.335	706.539062	24778679	C00157
PC(16:0/15:0)	4.307	720.554932	24778680	C00157
PC(16:0/16:0) (1)	4.329	734.569153	NA	NA
PC(16:0/16:1(9Z))	4.25	732.554382	6443788	C00157
PC(16:0/17:1(9Z))	2.989	746.571228	24778684	NA
PC(16:0/18:1(11Z))	6.962	760.585144	24778688	C00157
PC(16:0/18:2(9Z,12Z))	4.219	758.570251	5287971	C00157
PC(16:0/18:2) (1)	6.955	758.569702	NA	NA
PC(16:0/19:1(9Z))	4.229	774.601807	52922416	NA
PC(16:0/20:3(5Z,8Z,11Z))	4.192	784.585205	24778715	C00157
PC(16:0/20:4(5Z,8Z,11Z,14Z))	3.052	782.570251	10747814	C00157
PC(16:0/20:4) (1)	4.192	782.570312	NA	NA
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))	2.964	780.554443	24778723	C00157
PC(16:0/21:3)	2.987	798.600098	NA	NA
PC(38:6)	4.18	806.57019	6441886	C00157
PC(16:1(9Z)/16:0)	2.978	732.554504	52922440	C00157
PC(16:1(9Z)/18:2(9Z,12Z))	4.216	756.554626	24778768	C00157
PC(17:0/18:2)	4.214	772.586182	NA	NA
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.177	820.584412	24778795	NA
PC(17:1(9Z)/16:0)	4.239	746.571228	52922533	NA
PC(17:1(9Z)/18:2(9Z,12Z))	2.975	770.567932	52922545	NA
PC(18:0/18:1(11Z))	4.138	788.523865	24778815	C00157
PC(18:0/18:2(9Z,12Z))	3.081	786.600891	6441487	C00157
PC(18:0/18:2) (1)	6.958	786.601135	NA	NA
PC(18:0/20:2(11Z,14Z))	4.202	814.632812	24778847	C00157
PC(18:0/20:4(5Z,8Z,11Z,14Z))	2.958	810.600647	16219824	C00157
PC(40:6)	2.969	834.601257	24778876	C00157
PC(18:1(11Z)/18:0)	2.945	788.522949	24778894	C00157
PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.964	832.585754	24778901	C00157
PC(18:2(9Z,12Z)/14:0)	2.969	730.539246	52922711	C00157
PC(18:2(9Z,12Z)/15:0)	4.209	744.555908	52922715	C00157
PC(18:2(9Z,12Z)/16:0)	2.976	758.57019	24778972	C00157
PC(18:2(9Z,12Z)/16:1(9Z))	2.967	756.554993	52922719	C00157
PC(18:2/17:0)	2.985	772.586487	NA	NA
PC(18:2(9Z,12Z)/17:1(9Z))	4.192	770.569092	52922723	NA
PC(18:2(9Z,12Z)/18:0)	4.201	786.601013	15378085	C00157
PC(18:2(9Z,12Z)/18:1(11Z))	2.931	784.584229	53478785	C00157
PC(18:2/19:0)	4.203	800.617859	NA	NA
PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.915	830.570251	24778983	C00157
PC(18:3(6Z,9Z,12Z)/16:1(9Z))	2.963	754.539062	52922773	C00157
PC(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.972	848.615662	52922989	NA
PC(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.975	846.600647	52923051	NA
PC(42:6)	4.169	862.632629	24779053	C00157
PC(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.163	860.616943	52923147	C00157
PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.958	858.601562	10854909	C00157
PC(20:4(5Z,8Z,11Z,14Z)/17:0)	2.978	796.585632	52923285	NA
PC(20:4(5Z,8Z,11Z,14Z)/18:0)	4.175	810.600952	52923291	C00157
PC(20:4(5Z,8Z,11Z,14Z)/20:0)	4.181	838.632629	52923307	C00157
PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.164	854.568359	52923327	C00157
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)	4.179	780.554626	52923341	C00157
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))	3.029	778.53949	52923343	C00157
PC(21:3/16:0)	4.198	798.60083	NA	NA
PC(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)	2.918	794.570068	53479279	C00157
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))	2.898	856.586182	53479309	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)	2.963	806.570251	24779131	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	4.167	804.554199	52923683	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)	2.976	820.585693	52923685	NA
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))	2.962	818.570557	52923687	NA
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)	4.167	834.601074	52923691	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))	4.16	830.570068	53479407	C00157
PC(22:6/18:1) (1)	4.164	832.585876	NA	NA
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)	2.981	862.632751	52923707	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))	2.962	860.617188	52923709	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))	4.161	858.601379	52923711	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	4.226	856.586365	53479409	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))	2.955	854.570129	52923715	C00157
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.955	878.570496	24779134	C00157
PC(22:6/22:6) (1)	4.162	878.570984	NA	NA
PC(14:0/14:0)	4.352	678.507568	5459377	C00157
PC(14:0/16:1(9Z))	4.285	704.523743	24778615	C00157
PC(32:1)	6.967	732.553772	24778618	C00157
PC(39:4)	2.982	824.617493	NA	NA
PC(39:4) (1)	4.18	824.618103	NA	NA
PC(P-34:2)/PC(O-34:3)	4.198	742.573975	NA	NA
PC(P-36:2)/PC(O-36:3)	4.195	770.60614	NA	NA
PC(P-36:3)/PC(O-36:4)	2.977	768.590576	NA	NA
PC(P-36:3) (1)	4.178	768.590149	NA	NA
PC(P-38:3)/PC(O-38:4)	2.992	796.621094	NA	NA
PC(P-38:3) (1)	4.178	796.622131	NA	NA
PC(P-38:4)/PC(O-38:5)	2.974	794.606262	NA	NA
PC(P-38:4) (1)	4.17	794.606384	NA	NA
PC(P-38:5)/PC(O-38:6)	2.967	792.591125	NA	NA
PC(P-38:6)/PC(O-38:7)	4.176	790.573425	NA	NA
PC(P-40:5) (1)	2.985	820.622314	NA	NA
PC(P-40:5) (2)	4.172	820.62262	NA	NA
PC(P-40:6)/PC(O-40:7)	2.967	818.606689	NA	NA
PC(P-40:6) (1)	4.159	818.606689	NA	NA
PE(16:0/18:2(9Z,12Z))	4.156	716.52301	9546747	C00350
PE(16:0/20:4(5Z,8Z,11Z,14Z))	4.138	740.523499	9546800	C00350
PE(16:0/20:5(5Z,8Z,11Z,14Z,17Z))	4.148	738.508057	52924919	C00350
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.14	764.523132	9546799	C00350
PE(16:1(9Z)/16:0)	4.262	690.507019	52924223	C00350
PE(16:1(9Z)/18:2(9Z,12Z))	2.974	714.508057	52924917	C00350
PE(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))	2.96	738.507629	52924915	C00350
PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	4.137	762.507996	52924914	C00350
PE(17:0/18:2(9Z,12Z))	4.25	730.539062	42627790	NA
PE(17:1(9Z)/18:2(9Z,12Z))	4.27	728.522888	52924274	NA
PE(18:0/18:0)	4.348	748.585144	447078	C00350
PE(18:0/18:2(9Z,12Z))	2.756	744.554688	9546749	C00350
PE(18:0/20:4(5Z,8Z,11Z,14Z))	4.141	768.55542	5289133	C00350
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.678	792.554382	9546798	C00350
PE(18:0/22:6) (1)	4.137	792.55426	NA	NA
PE(18:1(11Z)/16:0)	4.236	718.539429	53479621	C00350
PE(18:1(11Z)/18:2(9Z,12Z))	2.977	742.53949	53479626	C00350
PE(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))	4.136	766.538269	53479635	C00350
PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.944	790.538513	53479643	C00350
PE(18:2(9Z,12Z)/16:1(9Z))	4.166	714.508118	52924360	C00350
PE(18:2(9Z,12Z)/18:1(11Z))	4.148	742.538879	53479661	C00350
PE(18:2(9Z,12Z)/22:2(13Z,16Z))	4.176	796.585999	52924378	C00350
PE(20:4(5Z,8Z,11Z,14Z)/16:0)	2.967	740.523438	52924875	C00350
PE(20:4(5Z,8Z,11Z,14Z)/17:0)	4.196	754.53833	52924641	NA
PE(20:4(5Z,8Z,11Z,14Z)/17:2(9Z,12Z))	2.987	750.507935	52924643	NA
PE(20:4(5Z,8Z,11Z,14Z)/18:0)	2.708	768.554504	52924644	C00350
PE(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))	2.958	766.539612	53479787	C00350
PE(20:4(5Z,8Z,11Z,14Z)/19:0)	4.192	782.570312	52924650	NA
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.933	812.522705	52924662	C00350
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)	2.965	764.523254	52924862	C00350
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)	4.151	778.539795	52924840	NA
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)	2.965	792.554626	52924843	C00350
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))	2.959	804.553894	52924850	NA
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:0)	2.929	776.559631	53479984	C00350
PE(22:6/P-18:0) (1)	4.147	776.558289	NA	NA
PE(O-18:0/22:6)	2.946	778.575256	NA	NA
PE(P-16:0/20:4(5Z,8Z,11Z,14Z))	2.95	724.528503	52925126	NA
PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2.93	748.528625	5283497	C00350
PE(P-18:0/19:1(9Z))	2.989	744.59082	52925084	NA
PE(P-18:0/20:4(5Z,8Z,11Z,14Z))	2.989	752.560181	9547058	C00350
PE(P-18:0/20:4) (1)	4.129	752.560242	NA	NA
PE(P-18:1/20:4)	2.944	750.544678	NA	NA
PE(P-18:1/22:6)	2.918	774.544128	NA	NA
PE(P-18:1/22:6) (1)	4.136	774.544006	NA	NA
PE(P-19:1/18:0)	4.216	744.590881	NA	NA
PE(P-20:4/16:0)	4.134	724.528748	NA	NA
PE(P-35:0)	2.986	718.575195	NA	NA
PE(P-35:0) (1)	4.244	718.575012	NA	NA
PE(P-38:5)	4.134	750.544495	NA	NA
PG (34:1)	4.134	749.532166	NA	NA
PG(16:0/18:0)	2.94	751.547668	449008	NA
PG(18:0/18:2(9Z,12Z))	2.918	775.547607	52927245	NA
Phenylalanine	8.711	166.086182	6140	C00079
Phenylpropionylglycine	2.767	208.096695	152323	NA
Phosphodimethylethanolamine	14.073	170.057602	151438	C13482
phosphonoacetaldehyde	13.645	125.000244	NA	C03167
Phosphorylcholine	14.659	184.073166	1014	C00588
Pipecolic acid isomer	4.23	130.086166	NA	NA
pirbuterol isomer	11.393	241.154373	NA	NA
prenyl-L-cysteine isomer 1	2.816	190.089569	NA	NA
prenyl-L-cysteine isomer 2	4.196	190.0896	NA	NA
Prolyl-Aspartate	13.505	231.097275	3838871	NA
Prolyl-Glutamate	13.284	245.113068	3563697	NA
Pro-Ile	11.16	229.154434	7079601	NA
Pro-Leu	13.524	229.154404	NA	NA
Proline betaine	10.297	144.101837	115244	C10172
PS(20:1(11Z)/18:2(9Z,12Z))	4.377	814.560547	52925651	NA
PS(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)	4.366	838.559875	52925776	NA
PS(18:0/18:2(9Z,12Z))	2.296	788.54425	9547091	NA
Pyridoxine	6.118	170.081146	1054	C00314
S-Adenosylmethionine	15.651	399.144379	34756	C00019
Salsolinol isomer	2.943	180.101883	NA	NA
Saringosterol isomer	2.463	429.372894	NA	NA
SM(d18:1/16:0)	6.404	703.57605	9939941	C00550
Sphingosine	4.149	300.289764	5280335	C00319
Taurine	10.654	126.021843	1123	C00245
Thiomorpholine 3-carboxylate	7.073	148.042618	440159	C03901
Thymine	5.105	127.05014	1135	C00178
Triethanolamine	7.305	150.112366	7618	C06771
Trigonelline	10.891	138.054855	5570	C01004
L-Tryptophan	8.641	205.097061	6305	C00078
L-Tyrosine	10.638	182.081039	6057	C00082
Uridine diphosphate-N-acetylglucosamine	13.287	608.088684	445675	C00043
Valylglycine	13.767	175.107651	6993110	NA
adenosine	7.416	268.10379	60961	C00212
METABOLITES_END
#END