#METABOLOMICS WORKBENCH agoldman_20220504_120435 DATATRACK_ID:3222 STUDY_ID:ST002160 ANALYSIS_ID:AN003539 PROJECT_ID:PR001373
VERSION             	1
CREATED_ON             	May 5, 2022, 4:49 am
#PROJECT
PR:PROJECT_TITLE                 	The study of metabolomics in tumor PMN-MDSCs
PR:PROJECT_SUMMARY               	Pathologically activated neutrophils (PMN), termed myeloid-derived suppressor
PR:PROJECT_SUMMARY               	cells (PMN-MDSCs), are major negative regulators of anti-tumor immunity. The
PR:PROJECT_SUMMARY               	mechanisms responsible for the pathological activation of neutrophils upon
PR:PROJECT_SUMMARY               	infiltration into tumors are not well defined, thus limiting the selective
PR:PROJECT_SUMMARY               	targeting of these cells. Tumor cells and immune cells engage in bi-directional
PR:PROJECT_SUMMARY               	manipulation of their respective metabolism, thereby altering cell function to
PR:PROJECT_SUMMARY               	facilitate tumor progression. Targeting the metabolism of responding immune
PR:PROJECT_SUMMARY               	cells can improve cancer treatment when combined with existing therapeutic
PR:PROJECT_SUMMARY               	strategies. Here, we investigated the role of metabolism in the immunoinhibitory
PR:PROJECT_SUMMARY               	actions of tumor PMN-MDSCs.
PR:INSTITUTE                     	The Wistar Institute
PR:LAST_NAME                     	Nefedova
PR:FIRST_NAME                    	Yulia
PR:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104
PR:EMAIL                         	215-495-6952
PR:PHONE                         	ynefedova@wistar.org
#STUDY
ST:STUDY_TITLE                   	Global metabolomics analysis of neutrophils isolated from tumor
ST:STUDY_SUMMARY                 	Pathologically activated neutrophils (PMN), termed myeloid-derived suppressor
ST:STUDY_SUMMARY                 	cells (PMN-MDSCs), are major negative regulators of anti-tumor immunity. The
ST:STUDY_SUMMARY                 	mechanisms responsible for the pathological activation of neutrophils upon
ST:STUDY_SUMMARY                 	infiltration into tumors are not well defined, thus limiting the selective
ST:STUDY_SUMMARY                 	targeting of these cells. Tumor cells and immune cells engage in bi-directional
ST:STUDY_SUMMARY                 	manipulation of their respective metabolism, thereby altering cell function to
ST:STUDY_SUMMARY                 	facilitate tumor progression. Targeting the metabolism of responding immune
ST:STUDY_SUMMARY                 	cells can improve cancer treatment when combined with existing therapeutic
ST:STUDY_SUMMARY                 	strategies. Here, we investigated the role of metabolism in the immunoinhibitory
ST:STUDY_SUMMARY                 	actions of tumor PMN-MDSCs.
ST:INSTITUTE                     	The Wistar Institute
ST:LAST_NAME                     	Nefedova
ST:FIRST_NAME                    	Yulia
ST:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104
ST:EMAIL                         	ynefedova@wistar.org
ST:PHONE                         	215-495-6952
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	QC-1	Alox12/15 Status:n/a	RAW_FILE_NAME=m22-L060-QC-FullMS-4ul-Inj1.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-2	Alox12/15 Status:n/a	RAW_FILE_NAME=m22-L060-QC-FullMS-4ul-Inj2.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-3	Alox12/15 Status:n/a	RAW_FILE_NAME=m22-L060-QC-FullMS-4ul-Inj3.raw
SUBJECT_SAMPLE_FACTORS           	-	WT-1	Alox12/15 Status:WT	RAW_FILE_NAME=m22-L060-WT-1-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	WT-2	Alox12/15 Status:WT	RAW_FILE_NAME=m22-L060-WT-2-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	WT-3	Alox12/15 Status:WT	RAW_FILE_NAME=m22-L060-WT-3-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	WT-4	Alox12/15 Status:WT	RAW_FILE_NAME=m22-L060-WT-4-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	KO-1	Alox12/15 Status:KO	RAW_FILE_NAME=m22-L060-KO-1-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	KO-2	Alox12/15 Status:KO	RAW_FILE_NAME=m22-L060-KO-2-FullMS-4ul.raw
SUBJECT_SAMPLE_FACTORS           	-	KO-3	Alox12/15 Status:KO	RAW_FILE_NAME=m22-L060-KO-3-FullMS-4ul.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Single-cell suspensions from tumor tissues were prepared using Mouse Tumor
CO:COLLECTION_SUMMARY            	Dissociation Kit according to the manufacturer’s recommendation (Miltenyi).
CO:COLLECTION_SUMMARY            	PMN-MDSCs were sorted using FACS Aria Ⅱ (CD11b+Ly6G+Ly6Clo).
CO:SAMPLE_TYPE                   	Tumor cells
#TREATMENT
TR:TREATMENT_SUMMARY             	n/a
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Briefly, polar metabolites were extracted from 1 million isolated neutrophils
SP:SAMPLEPREP_SUMMARY            	with 50 µl ice-cold 80% methanol (20 million cells/ml final), and deproteinated
SP:SAMPLEPREP_SUMMARY            	supernatants were stored at -80 °C prior to analysis. A quality control (QC)
SP:SAMPLEPREP_SUMMARY            	sample was generated by pooling equal volumes of all samples after extraction.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2
CH:CHROMATOGRAPHY_SUMMARY        	ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C.
CH:CHROMATOGRAPHY_SUMMARY        	Solvent A was 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2, and
CH:CHROMATOGRAPHY_SUMMARY        	solvent B was acetonitrile. The gradient was 85% B for 2 min, 85% B to 20% B
CH:CHROMATOGRAPHY_SUMMARY        	over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 min. The autosampler
CH:CHROMATOGRAPHY_SUMMARY        	was held at 4 °C. For each analysis, 4 µl of sample was injected.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC-HILIC (150 x 2.1mm, 5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The following parameters were used for the MS analysis: sheath gas flow rate,
MS:MS_COMMENTS                   	40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater
MS:MS_COMMENTS                   	temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for
MS:MS_COMMENTS                   	negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All
MS:MS_COMMENTS                   	samples were analyzed by full MS with polarity switching. The QC sample was
MS:MS_COMMENTS                   	analyzed at the start of the sample sequence and after every 3-4 samples. The QC
MS:MS_COMMENTS                   	sample was also analyzed by data-dependent MS/MS with separate runs for positive
MS:MS_COMMENTS                   	and negative ion modes. Full MS scans were acquired at 120,000 resolution with a
MS:MS_COMMENTS                   	scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top
MS:MS_COMMENTS                   	10 highest intensity ions at 15,000 resolution with an isolation width of 1.0
MS:MS_COMMENTS                   	m/z and stepped normalized collision energy of 20-40-60. Data analysis was
MS:MS_COMMENTS                   	performed using Compound Discoverer 3.1 (ThermoFisher Scientific) with separate
MS:MS_COMMENTS                   	analyses for positive and negative polarities. Retention time alignment used the
MS:MS_COMMENTS                   	adaptative curve model with 0.3 min maximum shift, 5 ppm mass tolerance, and 3
MS:MS_COMMENTS                   	S/N threshold. Peak detection required less than 5 ppm mass error for extracted
MS:MS_COMMENTS                   	ion chromatograms with a 100,000 minimum peak intensity. [M+H]+1 and [M-H]-1
MS:MS_COMMENTS                   	adducts were considered. Peaks were required to have a width at half height less
MS:MS_COMMENTS                   	than 1.0 min and a minimum of 5 scans. Components that had only a monoisotopic
MS:MS_COMMENTS                   	peak and no further isotopes were discarded. The maximum element count for
MS:MS_COMMENTS                   	isotope pattern modeling was C90 H190 N10 O20 P3 S5. Compounds were grouped
MS:MS_COMMENTS                   	across samples with 5 ppm mass error and 0.2 min retention time shift. Peaks not
MS:MS_COMMENTS                   	detected initially in a given sample were determined using the fill gaps
MS:MS_COMMENTS                   	algorithm with 5 ppm mass error and 1.5 S/N threshold with real peak detection.
MS:MS_COMMENTS                   	The gap function uses a priority system to determine missing values: 1) matching
MS:MS_COMMENTS                   	detected ions based on expected m/z and retention time regardless of adduct
MS:MS_COMMENTS                   	assignment, 2) re-detecting peaks at lower thresholds, 3) simulating peaks based
MS:MS_COMMENTS                   	on expected m/z, and 4) imputing spectrum noise based on detection limit values.
MS:MS_COMMENTS                   	Compound quantifications were corrected for instrument drift by QC areas using
MS:MS_COMMENTS                   	the cubic spline regression model. Each compound was required to be detected in
MS:MS_COMMENTS                   	all QC runs with an RSD less than 40%. Metabolites were identified by accurate
MS:MS_COMMENTS                   	mass (5 ppm mass error) and retention time (0.3 min shift) using a database
MS:MS_COMMENTS                   	generated from pure standards or by accurate mass and MS2 spectra using the
MS:MS_COMMENTS                   	mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous
MS:MS_COMMENTS                   	Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and
MS:MS_COMMENTS                   	selecting the best matches with HighChem HighRes identity search match factors
MS:MS_COMMENTS                   	of 50 or greater. Results were manually processed to remove entries with
MS:MS_COMMENTS                   	apparent peak mis-integrations and correct commonly misannotated metabolites.
MS:MS_COMMENTS                   	Positive and negative data sets of identified compounds were merged, and the
MS:MS_COMMENTS                   	preferred polarity was selected for compounds identified in both polarities.
MS:MS_COMMENTS                   	Compound quantifications were normalized to the summed area of identified
MS:MS_COMMENTS                   	metabolites in each sample. For compounds identified multiple times at different
MS:MS_COMMENTS                   	retention times, a single entry was selected with priority given to standards
MS:MS_COMMENTS                   	database matches followed by greater mzCloud match factors and peak areas.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized MS Peak Area
MS_METABOLITE_DATA_START
Samples	QC-1	QC-2	QC-3	WT-1	WT-2	WT-3	WT-4	KO-1	KO-2	KO-3
Factors	Alox12/15 Status:n/a	Alox12/15 Status:n/a	Alox12/15 Status:n/a	Alox12/15 Status:WT	Alox12/15 Status:WT	Alox12/15 Status:WT	Alox12/15 Status:WT	Alox12/15 Status:KO	Alox12/15 Status:KO	Alox12/15 Status:KO
(±)9-HpODE	340869.0368	287092.0041	356344.4624	80514.08343	45080.17891	1943621.277	108291.6272	64449.63209	133762.5691	95531.48101
?-Linolenic Acid	242803.5122	306141.178	237548.6702	174384.7082	223173.8958	297596.0581	282567.1726	308622.2729	299456.5074	419339.0478
11(E)-Eicosenoic Acid	1207155.647	1577121.335	1224660.14	345913.7896	356516.7525	443115.5058	351327.5782	1649416.518	1979549.813	1548612.109
11(Z),14(Z)-Eicosadienoic Acid	2353884.627	2574882.329	2368883.897	1024008.382	1191131.917	775784.4967	1455493.793	2810753.784	3317097.877	3208132.609
13Z,16Z-Docosadienoic Acid	535917.0443	546484.8553	535271.5055	164712.657	193584.9411	205642.9275	188772.7634	805916.48	970604.6414	957300.7436
16-Hydroxyhexadecanoic acid	929770.9407	1281773.407	890490.7684	493467.5168	335375.6301	987853.5412	580012.8021	834858.639	782823.5027	1433243.523
1-Methylhistamine	153305906.5	149206911.7	153341520.1	111955587.3	120815752.9	133766368.1	122969026.3	200072175.3	221747091.7	240394736.8
1-Methylnicotinamide	1785338.922	1751739.805	1785300.926	1242011.97	1072935.417	1216872.714	1298375.882	1384315.635	2114580.122	2112404.749
2-Arachidonyl glycerol ether	1084582.416	1070272.354	1084539.97	627880.8582	774569.6557	709855.4701	783756.1067	1153000.294	1317190.692	1308557.402
2'-Deoxycytidine	494997.1807	490485.3488	494778.2373	460973.0356	468220.4807	461562.0811	496465.5887	372794.2261	486769.4762	592004.3575
3-Hydroxy-3-methylglutaric acid	6788295.454	6161283.701	6806427.337	4880678.226	5737417.712	5217897.936	6004320.383	8421621.24	7649753.204	8681752.894
3-Methylhistidine	29823204.02	28680523.63	29821576.71	28637426.95	27688398.73	27374280.18	27941597.19	35140385.18	33419385.59	33587360.05
3-Phosphoglyceric acid	27854078.63	26969952.26	27852984.6	18424866.83	19460523.09	16638956.58	17996683.86	28096415.27	27967866.52	30846614.93
3-Ureidopropionic acid	6262291.549	6275838.132	6263235.434	2364465.203	3422717.626	3032439.39	2896185.131	12024685.05	8362865.975	10858213.54
4-Guanidinobutyric acid	5407964.29	5045238.425	5417724.234	5140373.836	5422792.477	5962443.68	5458677.27	4273846.745	5551788.456	6512564.123
4-Hydroxyproline	315040135.7	302322911	314894553.5	317785216.3	307018840.8	273637806.2	288468673	369765326.4	199200536.2	337913674.5
4-Oxoproline	21912051.67	33294569.74	21206103.23	10321169.14	13898537.22	9816323.669	23027892.95	18071997.18	35297707.08	21828372.51
4-tert-Octylphenol	28621166.33	25803991.38	29274004.18	20300861	19600399.5	18808791.6	24412447.26	27628121.85	31531870.31	33608549.76
5-Aminolevulinic acid	13006298.85	12185329.72	12995413.87	10358786.16	10545588.76	12545403.37	10825795.21	20007676.84	18022030.59	19542012.57
5-Thymidylic acid	499123.5116	439571.8747	498497.5988	338016.0071	302856.1136	296240.9336	311813.3899	439730.1247	439717.5538	402345.9519
7-Methylguanine	9191160.613	8644843.644	9172818.313	4445083.545	3893974.304	4440016.339	3577470.786	14525440.03	15015802.65	13040322.25
9-Oxo-ODE	739602.5896	869429.9632	727237.3396	161556.7702	139229.7309	5020765.361	122907.2459	109588.1937	129172.8608	216326.6437
Acetyl-CoA	663016.1436	599156.0642	662776.6226	615403.5945	531413.738	507420.8342	525525.0442	693145.821	597138.7943	734540.6715
Adenine	1987675.194	2523826.795	2038391.079	613510.8841	721951.1017	663204.8892	628215.1481	969889.9121	1011234.003	1014802.295
Adenosine	11505293.73	10889563.64	11489889.27	4686717.368	5185615.991	4907553.377	4901069.425	7488749.993	7295489.781	8461457.377
Adenosine diphosphate ribose	1590227.417	1560193.783	1590239.451	816965.1374	795406.4537	743925.1726	678179.3715	1296835.148	1597903.549	1705291.832
Adenosine monophosphate	45582877.08	43081135.94	45517124.47	37240368.51	37445412.99	33809902.33	35660448.7	43020169.92	44064817.27	41524764.27
Adenosine triphosphate	117893879.3	115915323.3	117897125.4	135664713.6	122973568.9	105919877.3	126392269.5	129364811.6	117027764.9	133369560.2
ADP	92607373.78	90454093.61	92598057.86	113030175.1	100464253.3	84241109.73	103660601.8	103033806.9	92830250.75	99183836.51
Allantoin	18458241.81	17764380.26	18456198.34	17998505.17	17663420.73	16318252.73	17787932.54	19735860.47	18018890.97	17862945.13
Aminoadipic acid	31049670.11	29313847.15	31030369.58	39781306.88	39838961.47	35017956.34	34488334.54	20860690.19	20977354.26	21991383.72
Arachidonic acid	3130171.634	3328900.487	3132949.96	1824794.225	2459351.259	1390292.829	1416858.972	1863064.749	2673336.45	2912853.786
Argininosuccinic acid	1591017.786	1574563.471	1591977.36	994739.1199	978837.1294	793367.3558	842208.1615	1497043.651	1405741.276	1446326.045
Ascorbic acid	100331304.5	106877721.9	101337833.3	99732661.74	94301190.17	89400767.39	97785941.24	124572875.2	126295878.8	122784989.2
Azelaic acid	2018833.572	2108222.346	2027053.101	386684.5731	414842.0616	1818091.466	162070.8023	634607.0017	1018839.683	2019652.782
Betaine	8251573502	8159555067	8247694250	9019078636	9572857426	10835031614	10491509635	6524267411	7611134947	7158353043
CDP	1708701.243	1644142.191	1708188.669	1598863.346	1478889.723	1303966.095	1539287.781	1778093.66	1742029.704	1886100.752
Choline	420711099	411053868.2	420782577.7	305705242.2	320549679.2	360825726.8	324845346	523716597.7	556408225.7	578022270.7
cis-Aconitic acid	33631837.03	31758752.81	33650604.93	27249020.73	28999950.1	30180748.93	30833700.58	38980034.94	39925403.8	39722456.45
Citraconic acid	18934996.55	17087825.67	18877325.27	8430587.884	7261063.484	8814539.826	7914717.341	24919239.35	24682427.09	26100406.13
Citric acid	599998552.8	509257299.4	594968820.3	614979514.7	522860670.4	435910877.9	499141264.8	646076778	610300092	632631640.1
Citrulline	55946884.68	53228154.56	55934135.18	52859739.8	51140460.14	48774001.15	49952977.22	56910837.38	55056604.52	57239989.31
Creatine	2185263271	2332173517	2178285712	2155164013	2278101460	2365194779	2444242294	2013439455	2048861494	2141676947
Creatinine	30219931.99	30156799.88	30214243.03	22769071.17	22897079.98	26284361.05	24852512.58	34934035.13	34442717.82	32922034.66
Cystathionine	1611769.204	1541909.418	1607710.998	2983305.939	2573678.772	1839338.018	2157106.316	1374178.173	1212700.102	1083086.518
Cytidine	23130857.29	23651777.37	23150119.75	10305079.28	9967887.847	8873368.796	9328394.002	41585716.62	37969693.72	41508526.46
Cytidine 5'-diphosphocholine	6196527.328	6377360.173	6198755.954	4783426.665	4222990.278	4028310.598	4113696.747	8335534.725	7736515.125	7567734.438
Cytidine 5'-monophosphate (hydrate)	1940226.901	1907931.969	1940364.887	1909590.072	1736249.022	1518528.725	1703042.147	2185001.692	1889472.107	2062570.924
Cytidine monophosphate	7506210.835	7733183.608	7511768.581	7033327.944	6480914.148	5828923.364	6174843.225	9465948.887	8627887.142	8961084.275
D-(-)-Quinic acid	664550.671	646702.6852	664380.5845	4777659.264	40618.432	432865.4144	41022.86067	42696.25856	154686.5017	211711.1611
D-2-Hydroxyglutaric acid	70605825	65011328.05	70624879.03	59429020.13	60410417.28	58815058.44	61796664.76	75810809.66	77253211.9	77059099.03
Deoxyadenosine monophosphate	132286.3517	188811.7186	142633.8505	102007.9042	67294.20266	49855.551	47161.08071	115894.7597	136392.3126	116486.9297
Deoxyribose 5-phosphate	879602.0623	812163.9632	875987.0833	999353.31	850950.9701	845195.3335	826339.2719	931003.5802	831490.1942	859015.23
D-Fructose	2992447.335	2692309.985	2988216.662	2604350.801	2554555.874	2066757.572	2704357.322	3401619.505	2675206.706	3143569.353
DHAP/GAP	9319996.759	9167054.335	9320621.661	1962309.643	2444455.096	1992463.68	2090926.819	6781310.553	8788211.999	9354052.954
Diaminopimelic acid	14340471.63	13763117.42	14330863.71	11520346.43	10843985.78	9180090.089	10175482.85	17084958.58	15605473.86	16513616.74
Dihomo-?-Linolenic Acid	796378.968	645118.0232	792270.7332	403171.5766	403623.0606	427114.8219	407675.8924	775767.545	1343080.593	1004114.336
DL-4-Hydroxyphenyllactic acid	10313099.64	9920788.51	10317087.95	5762014.004	7266389.574	6507932.597	7109659.477	12872926.75	12442207.76	12238546.96
Docosahexaenoic Acid	1257284.201	1234300.863	1257219.429	750427.3056	614006.1252	1030892.461	1079431.229	1531116.077	2550587.693	2618795.263
D-Saccharic acid	1561137.842	1550604.716	1561053.54	1110854.529	1178844.618	1102351.638	1213365.64	1873042.189	1806418.3	1935998.021
D-Sedoheptulose 7-phosphate	4099568.58	4283752.868	4102693.054	3110328.226	3039087.039	2785730.007	2819479.028	5486285.39	5103053.982	5418445.188
Erucic acid	509590.6501	481041.1247	509632.2318	118262.5453	101738.5626	177421.2604	115939.9475	611603.0017	859141.926	754357.7974
FAD	2238219.769	2284980.017	2238264.721	2762193.982	2527325.307	2247707.596	2464167.794	2641465.539	2377365.39	2581838.239
Fructose 1,6-bisphosphate	8174085.886	8251572.914	8176482.205	1989016.845	2811338.448	1868677.701	1829298.674	6907503.823	8733714.753	8726301.286
Glucosamine	1590930.039	1687775.52	1595937.9	546820.6573	821609.245	348965.7408	464464.5831	750004.1949	2131816.72	3472641.521
Glucose 1-phosphate	16099889.31	14516649.52	16043974.29	11692568.92	10652716.97	9221790.553	9539382.622	21339264.1	19382621.84	19528671.44
Glucose 6-phosphate	7910657.311	7702619.92	7909461.764	5763964.437	5532606.605	5238232.197	5412055.858	7998145.706	8056716.546	8030471.789
Glutathione	1825469919	1745673243	1824269594	1769006952	1671477031	1415334555	1510417500	2190090807	1946273011	1970629983
Glycerol 3-phosphate	15236659.1	14369531.56	15236830.98	12069979.5	11881706.27	10872034.26	11241139.11	17354761.35	16312540.68	17033677.16
Glycine	53878456.6	52260021.61	53865839.82	49760212.24	53382546.83	45436664.64	46073507.62	57221930.56	54825993.22	54739750.09
Glycyl-L-leucine	1267885.127	1231996.498	1268256.315	842854.162	779771.2206	837954.7147	1267078.377	1124381.784	1586417.642	1659856.026
Guanidineacetic acid	272025425.9	274902120.3	271780402.9	207023942.8	215090027.1	220200423.4	225639781	327714192.2	335937510.2	341622793.5
Guanidinoethyl sulfonate	9039457.163	8508751.591	9029496.065	9098962.789	9129211.478	8024252.667	7814025.486	10108821.96	9293772.873	9350791.447
Guanosine 5'-diphospho-D-mannose	1123510.362	1016440.449	1119335.159	1081316.256	948065.6211	754386.3373	890813.4563	1128169.929	1007818.507	1119094.731
Guanosine 5'-diphospho-ß-L-fucose	2183092.867	1973397.395	2173482.962	2397555.644	2085965.492	1829413.139	1701365.404	2574601.733	2328492.1	2493587.579
Guanosine diphosphate	4750174.352	4948075.897	4742584.066	5671654.296	5201404.902	5072564.132	6277844.101	4686082.649	4872288.784	5593722.952
Guanosine monophosphate	5201654.777	4950578.771	5195717.661	3986953.075	4301992.921	3570182.797	3583945.22	4838724.856	4664683.542	4863062.873
Guanosine triphosphate	6485589.061	6216535.616	6482978.34	7324331.394	6569762.63	5554688.039	7690699.183	7515378.152	7500407.845	8819644.949
Guvacoline	9193372.821	10863828.26	9086253.472	8233587.984	8500256.012	10556798.12	10000881.76	9715442.256	10216267.8	10811009.56
Hexanoylcarnitine	8893239.531	8613855.499	8898673.093	6915519.912	5912511.777	7158438.715	7751928.076	12175341.85	11674386.71	12269951.13
Hippuric acid	1040792.911	1002782.445	1040736.069	66367.74025	263087.3588	103343.2832	201439.9137	679916.1475	996336.3518	1256799.8
Histamine	21552213.23	15399894.33	21440840.66	8934812.952	8749113.706	8004145.805	9148224.949	30293827.88	32155070.47	40298635.18
Hypotaurine	24604841.68	22759701.03	24585227.35	28343553.19	29248791.6	26954606.95	28640735.81	21477385.01	20835593.97	20783849.16
Hypoxanthine	26478382.9	24607246.11	26466704.06	8523984.591	8828060.241	8150738.29	9296295.423	16194541.49	19936227.5	24565404.03
Indole-3-lactic acid	647899.8927	683428.6625	645978.985	377877.9104	411722.7474	405875.6589	532065.0311	739803.5558	822784.0123	717196.364
Inosine	2051326.387	1888114.961	2048173.813	588904.8817	652720.01	535586.7044	621761.5733	1256847.131	1375652.82	1687810.718
Inosinic acid	8955326.802	8438507.356	8949713.211	7316791.098	7182745.327	6181709.023	6755399.984	11213105.52	10379993.13	10560289.48
L-(+)-Tartaric acid	33557527.72	34199265.13	33639609.1	189315.8115	146285.468	299901.256	254519.6077	152611.8166	475465.5101	210693.0648
L-Acetylcarnitine	2564183972	2573575427	2562140743	2039352340	1745190366	2329066939	2353876782	3195879730	3331440959	3292474094
L-Alanine	121651537.3	119822101.8	121642581	98240149.47	109695205.5	105694646.2	108537879.9	124307335.8	128011096.9	138280991.4
L-Arginine	237884715.9	233414227.7	237891629.5	202261585.8	186691971	157388933.7	170089644.3	235273835.2	227897474	230304994.7
L-Asparagine	72633870.69	71207354.55	72633791.23	63408394.56	65446858.6	54178297.06	54389974.7	74680516.66	71732861.36	71860433.66
L-Aspartic acid	423343828.5	410584418.9	423257619.8	407287327	403758476.5	361993282	366092478.7	442670031.5	425751522.6	421319084.5
Lauric acid	4616859.054	6318914.639	4501425.167	470245.416	267121.9414	430795.387	366669.1505	356111.4647	313250.6786	337596.4744
L-Carnitine	671316468.7	660907561.8	671190049.2	575147501.9	580728389.6	675272897.1	681734567.9	744359896.4	836492450.2	809589229.2
L-Cysteinesulfinic acid	17842038.39	16734705.41	17836559.78	9953604.964	13159270.59	13221211.87	13358127.1	21441771.09	21672556.72	20727895.97
L-Ergothioneine	5857964482	6067335828	5872305114	7310608258	7161925535	5886167946	5964092657	5739241934	5084490533	4936311224
Leucylproline	2141266.653	1739444.749	2169902.015	1256469.54	854880.7343	1018119.019	1232280.923	1896166.625	2290003.159	2784033.784
L-Glutamic acid	283022272.2	274130326.5	282967237.5	266234036	268420286.5	240074232.9	248212132.2	283721164.2	272352686.2	280046694.4
L-Glutamine	195582673.5	181803927.4	195268741.4	184943932.3	193051792.4	158880519.5	173271665.6	148010403.4	142914967.8	146889844.4
L-Glutathione oxidized	10223061.73	9372986.379	10127022.02	8042747.089	7910003.196	7363310.375	5707178.616	8490909.234	7810510.62	7690129.464
Lignoceric Acid	307593.8929	336004.4463	304984.6516	233738.0224	251443.2607	404159.9673	303242.63	348534.0345	371295.9857	401300.8033
Linoleic Acid	7594214.633	6210420.784	7832427.077	3324678.014	3375088.558	4371521.464	5307019.259	5212795.254	7241582.602	8145195.197
L-Isoleucine	259697213.9	232408334.4	259755973.4	175203234.4	182442370.8	170901853.4	180211560.4	276105208.5	290579976	394469673.5
L-Lactic acid	225030074.8	242274896.8	224690810	125940166.5	112568638.3	152059792.5	105676883.1	265869891	242994432.6	262489159.3
L-Leucine	36999382.04	36596131.49	36999103.31	26656863.6	22277405.55	22998140.49	25899540.5	39215779.15	43131764.33	38926518.19
L-Lysine	70104784.72	63863020.38	69965004.9	61296453.11	57755073.37	49897466.9	51840984.14	80107365.5	74864363.63	81669003.36
L-Methionine	119094519.9	117317003.6	119110484.4	102848698.8	102895855.2	89138170.66	92328251.69	132043775.7	125078310.8	126814453.7
L-Phenylalanine	134837330.2	134690738	134848638.2	87333587.8	85188471.7	91842678.58	94298707.36	158700513.6	140884370	150009370
L-Proline	1230704950	1172834247	1231365992	906818693.1	889957958.6	1005963402	921784830.7	1493702788	1420450695	1571443350
L-Serine	69163309.89	66718543.34	69134848.37	61364224.93	63670438.23	52159916.12	53248300.38	69888384.03	68604068.98	67480923.59
L-Threonine	225233015.7	226716032	225431149.2	220529675.6	211447955.1	191191439.1	189528270.8	240378508.8	226815724.5	224530383.3
L-Tryptophan	10755748.85	10606616.29	10756712.46	7700672.943	7156417.581	6985412.932	6786784.591	13174558.25	13147269	11981316.32
L-Tyrosine	73049517.26	71889570.14	73052350.2	54177343.71	54382969.04	47456236.28	47739051.02	80280211.16	79391068.47	82271548.01
L-Valine	312975840.8	278984812.9	311996488.9	336382636.7	326407725.3	321130130.7	327123784.8	306189172.9	254304373.4	307541692.3
Malic acid	153590656.8	149123945.5	153583976.4	144675454.5	140495078.1	137421535.2	140126947.9	175535278.5	172678850.8	172441718.8
Methionine sulfoxide	10979413.7	10960270.51	10985637.28	6016572.123	6233143.743	5238933.621	5186804.169	10950741.71	11153325.61	12477402.89
Mevalonic acid	1120659.508	1018384.33	1115139.399	569216.8143	704386.7956	767401.3418	543098.0748	2658569.922	1735268.85	2090432.265
Myo-inositol	4409179.624	4306737.677	4408698.277	4719849.407	4398049.03	3908076.631	3063861.803	5228729.673	5009001.395	4565976.637
N6,N6,N6-Trimethyl-L-lysine	19997504.81	19546520.71	19997991.56	13735158.6	13656014.82	13320004.39	13759970.39	28368994.31	27677065.73	28230826.63
N6-Acetyl-L-lysine	4696991.96	4301694.026	4700226.061	3904542.444	3904918.948	3912041.044	3769335.736	4526044.296	4669929.771	4895542.777
N-Acetyl-D-galactosamine 4-sulfate	1963205.369	1790724.999	1964410.975	2326279.055	2136934.642	1887626.669	1928970.886	1855021.493	1787276.294	1779111.218
N-Acetyl-D-glucosamine	4359939.815	3843541.781	4338961.076	4853400.482	3792930.696	3809516.55	3614949.673	5247684.002	4796754.827	5228841.049
N-Acetyl-L-aspartic acid	266478883	245675961.4	266526390.7	293741272.3	277676595.2	285074126.4	272406306.6	233348659.2	222428941.5	222663893
N-Acetylneuraminic acid	6051807.888	5862550.389	6052012.588	6224505.05	5865602.321	5431281.341	5845551.504	5803646.921	5395843.218	5443152.45
N-Acetylornithine	23667529.25	23772776.93	23672496.2	21512687.6	19738870.52	19265151.35	19031573.86	28546943.59	28252809.07	27133172.6
N-Acetylputrescine	4015235.496	3942547.718	4015135.904	2520057.415	2657279.192	2937106.761	3137188.604	5539229.875	5657165.953	5937253.205
N-Acetyl-α-D-glucosamine 1-phosphate	2451315.412	2392786.984	2451164.925	2587154.157	2073168.494	1950241.221	1666071.364	2154746.166	2587502.409	2620895.388
NAD	113889218.4	109663621.6	113872067.3	112230845.7	107495152.4	100797881.7	108887373.6	121269942.5	104779679.2	115569355.7
NADH	2540026.774	2781762.793	2544623.114	3057408.065	2045231.774	2087457.391	2004052.13	3200432.819	2442253.025	2909327.823
NADP	7865302.882	8052123.852	7894448.411	9589711.169	8573121.358	8968996.133	10066062.52	9493001.656	8818586.045	10007784.54
NADPH	10856241.56	10446990.84	10851741.62	12906242.4	10541565.93	8884513.007	7551640.29	12212889.84	9654497.016	8660703.014
Nervonic acid	810319.4976	949424.0245	809013.9915	345730.8774	396315.823	362457.3166	465018.5576	1336197.649	1700075.442	1213339.924
N-Glycolylneuraminic acid	2970376.109	3038132.671	2974848.472	1539478.775	2194735.805	1801616.455	1873830.349	3482265.551	3505966.118	3652904.737
Nicotinamide	48265136.11	48142235.42	48251529.27	20341290.04	23373198.58	20649365.1	23518003.61	60651266.62	69928881.1	70438284.97
Oleic Acid	8607753.833	13457117.96	8597770.312	5002653.115	3198513.059	9683632.909	3785025.372	8478105.532	9348129.828	13282175.49
Oleoyl-L-α-lysophosphatidic acid	799209.4881	733880.82	802033.185	1261215.31	1089952.949	850528.6862	1003316.065	1415392.017	1585854.799	1704402.273
O-Phosphorylethanolamine	26146591.83	24597684.73	26138129.23	25782694.14	27039327.6	26166468.69	27699887.08	28599774.42	26149103.35	25199355.28
Ornithine	27207442.31	26165329.08	27192979.86	27257406.27	25201225.54	21215475.69	22392892.46	30579005.39	27633834.61	27897528.93
Oxoglutaric acid	17158413.2	15924117.64	17169155.1	16715809.54	17356830.5	17197969.16	17470571.25	16732405.48	16391768.25	16371543.08
Palmitoylcarnitine	163606400.2	157715429	163585101	142220444.3	118292965.7	124520777.2	127667398.8	169353213.8	205544240.7	175604278.8
Pantothenic acid	6417770.382	5155917.746	6395446.373	4535612.843	6218708.991	5816207.778	5060565.598	8039249.955	7454326.159	6343106.105
Phosphoenolpyruvic acid	2034330.988	1938764.621	2034253.418	1926178.518	1734188.716	1852258.305	1873777.76	1988111.877	1999809.025	2002316.343
Pipecolic acid	45773648.92	45726087.48	45785633.21	52253551.94	51277412.06	54564705.41	48580558.16	59690580.6	56324613.48	54357607.31
Prolylleucine	8447456.876	9405436.787	8466843.379	551933.534	478940.7943	796995.354	1191816.622	2889721.177	16731692.08	30117700.13
Propionylcarnitine	98104763.93	79523686.54	98061966.14	90830718.22	84917573.86	86333745.57	75214204.65	102547306.8	128484181.7	126471143.1
Pseudouridine	4451318.623	4294087.852	4448396.533	3119890.778	3006261.118	2662354.29	2731573.903	5846414.173	5575530.754	5934795.114
Pyruvic acid	7546341.879	7394164.414	7546883.042	3571300.327	3049297.538	4111573.87	3999839.919	11055654.86	11392346.54	13989706.43
S-Adenosylhomocysteine	6540255.158	6135768.193	6533043.574	6297704.004	5610042.072	5645378.458	5351216.401	7573128.135	7446728.423	7531059.783
S-Adenosylmethionine	2991579.326	2927444.652	2991183.873	3974035.539	3176134.113	2341871.532	2724070.732	2869364.934	2883364.418	2849500.626
Sarcosine	3755959.712	4068441.833	3761044.501	3681060.37	3546040.728	3399633.698	3396510.887	4608762.037	4733804.811	4361900.315
Succinic acid	28565782.24	27447128.89	28572991.56	17987755.12	17655342.63	18692646.13	18698519.01	35860555.84	38045268.8	40093281.9
Symmetric dimethylarginine	29880879.08	27783393.37	29906323.86	20800998.79	19610929.12	20690634.67	21390167.71	37146114.76	38278953.41	40185032.13
Taurine	4401330536	4586187367	4407178794	4145490418	4222435892	3930135678	3952146835	4497244389	4371152186	4290778951
Thiamine pyrophosphate	4904036.811	4346134.473	4895183.204	6027481.675	4683753.395	3539928.383	4624982.536	4767353.212	4475913.812	4814313.331
UDP-N-acetylglucosamine	150026823.7	149681117.8	150098589.9	157392467.6	142699850.5	130958235.5	124705844.3	156323777.6	147585649.9	152503771.8
Uracil	5712695.315	5237795.904	5735903.81	1817877.145	3044571.143	3675742.842	3695361.107	9784181.765	9880454.05	9700674.267
Uric acid	90643633.05	90032702.96	90645079.9	48339741.36	53162798.49	45058966.53	48486172.4	91118233.12	94889672.07	107973888.1
Uridine	2316463.489	2325276.469	2317625.403	2239002.417	2086091.436	2050872.574	2252004.505	2104206.533	2105038.582	2169474.184
Uridine 5'-diphosphate (UDP)	19616070.3	20421144.17	19623276.26	23774608.72	22506731.33	20117411.99	22709305.83	17666392.32	17089776.42	17373825.31
Uridine 5'-diphosphogalactose	25754992.48	25843703.71	25773254.07	26532314.35	23723338.22	21287390.71	23159899.76	31161373.78	28091234.08	27338092
Uridine 5'-diphosphoglucuronic acid	2504079.941	2574126.089	2503105.64	2569607.695	2361998.716	2176905.608	2555499.101	2325566.405	2043685.96	2667500.517
Uridine 5'-monophosphate	3612479.985	3478210.562	3613920.038	3495055.077	3780235.074	3144601.696	3365052.241	3265053.847	3380803.744	3666143.418
Xanthosine	1297198.207	1237517.833	1295371.626	575406.9578	466389.2825	502217.2012	483601.563	1141321.041	1190780.959	1435740.108
Xanthosine 5'-monophosphate	892196.8943	849143.21	891219.4777	596775.6749	483652.1292	458960.8795	511688.3541	1269156.112	1189176.219	1268960.769
Υ-L-Glutamyl-L-glutamic acid	15416441.18	15582766.23	15432362.65	10149815.68	9852946.552	8457663.299	8119656.523	23329239.81	20344310.22	20643291.66
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Polarity	Formula	Monoisotopic Mass	RT [min]	HMDB Accession	CAS Number	ChemSpider ID	KEGG ID	PubChem ID	mzCloud ID
(±)9-HpODE	Negative	C18 H32 O4	312.22969	1.276						Autoprocessed-8563
?-Linolenic Acid	Negative	C18 H30 O2	278.2245	1.215						Autoprocessed-8521
11(E)-Eicosenoic Acid	Negative	C20 H38 O2	310.28676	1.231						Autoprocessed-8505
11(Z),14(Z)-Eicosadienoic Acid	Negative	C20 H36 O2	308.27111	1.235						Autoprocessed-8495
13Z,16Z-Docosadienoic Acid	Negative	C22 H40 O2	336.30238	1.226	HMDB0062219			C16533	5312554	Autoprocessed-8575
16-Hydroxyhexadecanoic acid	Negative	C16 H32 O3	272.23484	1.257				C18218		Reference-2551
1-Methylhistamine	Positive	C6 H11 N3	125.09517	11.571	HMDB0000898	501-75-7	3488	C05127	3614
1-Methylnicotinamide	Positive	C7 H8 N2 O	136.06352	13.062	HMDB0000699	3106-60-3	444	C02918	457	Reference-138
2-Arachidonyl glycerol ether	Positive	C23 H40 O3	364.29718	1.184	HMDB0013657	222723-55-9	4983515		6483057	Reference-9903
2'-Deoxycytidine	Negative	C9 H13 N3 O4	227.09027	5.541						Reference-135
3-Hydroxy-3-methylglutaric acid	Negative	C6 H10 O5	162.05248	8.679				C03761		Reference-229
3-Methylhistidine	Positive	C7 H11 N3 O2	169.08498	7.458	HMDB0000479	368-16-1	58494	C01152	64969	Reference-213
3-Phosphoglyceric acid	Negative	C3 H7 O7 P	185.99262	10.643	HMDB0000807	820-11-1	704	C00597	724	Reference-366
3-Ureidopropionic acid	Positive	C4 H8 N2 O3	132.05335	7.015				C02642		Reference-221
4-Guanidinobutyric acid	Positive	C5 H11 N3 O2	145.0851	9.016				C01035		Reference-233
4-Hydroxyproline	Positive	C5 H9 N O3	131.05822	8.549	HMDB0000725	51-35-4	5605	C01157	5810
4-Oxoproline	Negative	C5 H7 N O3	129.04233	4.238				C01877		Reference-1268
4-tert-Octylphenol	Negative	C14 H22 O	206.16671	1.51				C14205		Reference-3121
5-Aminolevulinic acid	Negative	C5 H9 N O3	131.0579	3.399	HMDB0001149	106-60-5	134	C00430	137	Reference-250
5-Thymidylic acid	Negative	C10 H15 N2 O8 P	322.05633	7.813	HMDB0001227	365-07-1	9319	C00364	9700
7-Methylguanine	Positive	C6 H7 N5 O	165.06492	7.161	HMDB0000897	578-76-7	10883	C02242	11361	Reference-276
9-Oxo-ODE	Positive	C18 H30 O3	294.21903	1.275				C14766		Reference-9797
Acetyl-CoA	Negative	C23 H38 N7 O17 P3 S	809.12574	8.202	HMDB0001206	72-89-9	392413	C00024	444493
Adenine	Negative	C5 H5 N5	135.05424	3.873	HMDB0000034	73-24-5	185	C00147	190	Reference-296
Adenosine	Positive	C10 H13 N5 O4	267.09636	3.86	HMDB0000050	58-61-7	54923	C00212	60961	Reference-297
Adenosine diphosphate ribose	Negative	C15 H23 N5 O14 P2	559.07108	9.475	HMDB0001178	20762-30-5	187	C00301	192	Reference-1708
Adenosine monophosphate	Negative	C10 H14 N5 O7 P	347.06244	8.629	HMDB0000045	61-19-8	5858	C00020	6083
Adenosine triphosphate	Positive	C10 H16 N5 O13 P3	506.99515	10.461	HMDB0000538	56-65-5	5742	C00002	5957
ADP	Positive	C10 H15 N5 O10 P2	427.02878	9.687	HMDB0001341	58-64-0	5800	C00008	6022
Allantoin	Negative	C4 H6 N4 O3	158.04369	7.764	HMDB0000462	97-59-6	199	C01551	204
Aminoadipic acid	Positive	C6 H11 N O4	161.06865	9.182	HMDB0000510	542-32-5	456	C00956	469
Arachidonic acid	Negative	C20 H32 O2	304.23975	1.247	HMDB0001043	506-32-1	392692	C00219	444899	Reference-2742
Argininosuccinic acid	Positive	C10 H18 N4 O6	290.12218	10.352	HMDB0000052	2387-71-5	16059	C03406	16950	Reference-324
Ascorbic acid	Negative	C6 H8 O6	176.03168	8.097	HMDB0000044	50-81-7	10189562	C00072	54670067	Reference-325
Azelaic acid	Negative	C9 H16 O4	188.10453	6.668	HMDB0000784	123-99-9	2179	C08261	2266	Reference-331
Betaine	Positive	C5 H11 N O2	117.07877	5.844	HMDB0000043	107-43-7	242	C00719	247	Reference-894
CDP	Positive	C9 H15 N3 O11 P2	403.01758	10.682	HMDB0001546	63-38-7	5902	C00112	6132
Choline	Positive	C5 H13 N O	103.09956	11.357	HMDB0000097	62-49-7	299	C00114	305	Reference-886
cis-Aconitic acid	Negative	C6 H6 O6	174.01609	10.822	HMDB0000072	585-84-2	558863	C00417	643757	Reference-1525
Citraconic acid	Negative	C5 H6 O4	130.02636	8.979	HMDB0000634	498-23-7	553689	C02226	643798	Reference-351
Citric acid	Negative	C6 H8 O7	192.02668	10.999	HMDB0000094	77-92-9	305	C00158	311	Reference-352
Citrulline	Positive	C6 H13 N3 O3	175.09556	9.516	HMDB0000904	372-75-8	9367	C00327	9750
Creatine	Positive	C4 H9 N3 O2	131.06928	8.712	HMDB0000064	57-00-1	566	C00300	586	Reference-357
Creatinine	Positive	C4 H7 N3 O	113.05883	4.117	HMDB0000562	60-27-5	568	C00791	588	Reference-13
Cystathionine	Positive	C7 H14 N2 O4 S	222.06723	10.202				C00542		Reference-407
Cytidine	Positive	C9 H13 N3 O5	243.08525	6.733	HMDB0000089	65-46-3	5940	C00475	6175	Reference-364
Cytidine 5'-diphosphocholine	Positive	C14 H26 N4 O11 P2	488.1065	9.457				D00057		Reference-888
Cytidine 5'-monophosphate (hydrate)	Positive	C9 H14 N3 O8 P	323.05139	9.609				C00055		Reference-1210
Cytidine monophosphate	Positive	C9 H14 N3 O8 P	323.05138	10.106	HMDB0000095	63-37-6	5901	C00055	6131
D-(-)-Quinic acid	Negative	C7 H12 O6	192.06309	7.098				C00296		Reference-367
D-2-Hydroxyglutaric acid	Negative	C5 H8 O5	148.03688	9.463	HMDB0000606	13095-47-1	388508	C01087	439391
Deoxyadenosine monophosphate	Positive	C10 H14 N5 O6 P	331.0674	7.907	HMDB0000905	653-63-4	12079	C00360	12599
Deoxyribose 5-phosphate	Negative	C5 H11 O7 P	214.02394	9.069	HMDB0001031	102916-66-5	25057464	C00673	45934311
D-Fructose	Negative	C6 H12 O6	180.06307	7.445	HMDB0000660	53188-23-1	388775	C02336	439709
DHAP/GAP	Negative	C3 H7 O6 P	169.99773	9.481
Diaminopimelic acid	Positive	C7 H14 N2 O4	190.09516	8.429	HMDB0001370	583-93-7	388416	C00666	439283	Reference-1184
Dihomo-?-Linolenic Acid	Negative	C20 H34 O2	306.25535	1.238						Autoprocessed-8509
DL-4-Hydroxyphenyllactic acid	Negative	C9 H10 O4	182.05758	3.425				C03672		Reference-312
Docosahexaenoic Acid	Negative	C22 H32 O2	328.23974	1.23	HMDB0002183	6217-54-5	393183	C06429	445580	Autoprocessed-8550
D-Saccharic acid	Negative	C6 H10 O8	210.03724	10.438				C00818		Reference-1498
D-Sedoheptulose 7-phosphate	Negative	C7 H15 O10 P	290.03992	10.166	HMDB0001068	2646-35-7	17216052	C00281	22833559	Reference-1503
Erucic acid	Negative	C22 H42 O2	338.31804	1.224	HMDB0002068	112-86-7	4444561	C08316	5281116	Reference-2716
FAD	Negative	C27 H33 N9 O15 P2	785.15733	7.406	HMDB0001248	146-14-5	559059	C00016	643975
Fructose 1,6-bisphosphate	Negative	C6 H14 O12 P2	339.99551	11.365	HMDB0001058	488-69-7	393165	C00354	172313
Glucosamine	Positive	C6 H13 N O5	179.07918	8.171	HMDB0001514	3416-24-8	388352	C00329	439213
Glucose 1-phosphate	Negative	C6 H13 O9 P	260.02925	10.013	HMDB0001586	59-56-3	388311	C00103	439165	Reference-1532
Glucose 6-phosphate	Negative	C6 H13 O9 P	260.02925	10.522	HMDB0001401	56-73-5	5743	C00092	5958
Glutathione	Positive	C10 H17 N3 O6 S	307.0832	8.819	HMDB0000125	70-18-8	111188	C00051	124886
Glycerol 3-phosphate	Negative	C3 H9 O6 P	172.01339	9.34	HMDB0000126	57-03-4	388308	C00093	439162	Reference-1489
Glycine	Positive	C2 H5 N O2	75.03201	9.328	HMDB0000123	56-40-6	730	C00037	750	Reference-2524
Glycyl-L-leucine	Positive	C8 H16 N2 O3	188.11595	2.686				C02155		Reference-430
Guanidineacetic acid	Positive	C3 H7 N3 O2	117.05368	9.431				C00581		Reference-434
Guanidinoethyl sulfonate	Positive	C3 H9 N3 O3 S	167.03632	9.332				C01959		Reference-5878
Guanosine 5'-diphospho-D-mannose	Negative	C16 H25 N5 O16 P2	605.07703	11.238				C00096		Reference-1488
Guanosine 5'-diphospho-ß-L-fucose	Negative	C16 H25 N5 O15 P2	589.08196	10.817				C00325		Reference-1487
Guanosine diphosphate	Negative	C10 H15 N5 O11 P2	443.02382	11.15	HMDB0001201	146-91-8	8630	C00035	8977
Guanosine monophosphate	Positive	C10 H14 N5 O8 P	363.0574	10.363	HMDB0001397	85-32-5	6545	C00144	6804
Guanosine triphosphate	Positive	C10 H16 N5 O14 P3	522.98997	11.823	HMDB0001273	86-01-1	6569	C00044	6830
Guvacoline	Positive	C7 H11 N O2	141.07888	2.935				C16821		Reference-6135
Hexanoylcarnitine	Positive	C13 H25 N O4	259.17803	2.823	HMDB0000705	6418-78-6	4932273		6426853	Reference-883
Hippuric acid	Negative	C9 H9 N O3	179.05792	3.021	HMDB0000714	495-69-2	451	C01586	464	Reference-439
Histamine	Positive	C5 H9 N3	111.07955	13.228	HMDB0000870	51-45-6	753	C00388	774	Reference-1350
Hypotaurine	Positive	C2 H7 N O2 S	109.01965	8.835	HMDB0000965	300-84-5	96959	C00519	107812	Reference-440
Hypoxanthine	Positive	C5 H4 N4 O	136.03838	4.839	HMDB0000157	68-94-0	768	C00262	790	Reference-441
Indole-3-lactic acid	Negative	C11 H11 N O3	205.07349	2.716				C02043		Reference-450
Inosine	Negative	C10 H12 N4 O5	268.08036	6.139	HMDB0000195	58-63-9	5799	C00294	6021	Reference-1234
Inosinic acid	Positive	C10 H13 N4 O8 P	348.04653	9.698	HMDB0000175	131-99-7	8264	C00130	8582
L-(+)-Tartaric acid	Negative	C4 H6 O6	150.01652	1.353				D00679		Reference-1245
L-Acetylcarnitine	Positive	C9 H17 N O4	203.11559	5.9	HMDB0000201	3040-38-8	21243783	C02571	1
L-Alanine	Positive	C3 H7 N O2	89.04766	8.699	HMDB0000161	56-41-7	5735	C00041	5950
L-Arginine	Positive	C6 H14 N4 O2	174.11153	14.062	HMDB0000517	74-79-3	6082	C00062	6322
L-Asparagine	Positive	C4 H8 N2 O3	132.05337	9.072	HMDB0000168	70-47-3	6031	C00152	6267
L-Aspartic acid	Negative	C4 H7 N O4	133.03718	9.307	HMDB0000191	56-84-8	5745	C00049	5960	Reference-462
Lauric acid	Negative	C12 H24 O2	200.17732	1.291				C02679		Reference-3015
L-Carnitine	Positive	C7 H15 N O3	161.10497	7.612	HMDB0000062	541-15-1	2006614	C00318	2724480
L-Cysteinesulfinic acid	Negative	C3 H7 N O4 S	153.00925	3.81				C00606		Reference-466
L-Ergothioneine	Positive	C9 H15 N3 O2 S	229.08821	8.643						Reference-907
Leucylproline	Positive	C11 H20 N2 O3	228.14718	2.68	HMDB0011175		3196828		44369311	Reference-468
L-Glutamic acid	Negative	C5 H9 N O4	147.05284	8.981	HMDB0000148	56-86-0	30572	C00025	33032	Reference-470
L-Glutamine	Positive	C5 H10 N2 O3	146.06908	8.961	HMDB0000641	56-85-9	5746	C00064	5961	Reference-1827
L-Glutathione oxidized	Negative	C20 H32 N6 O12 S2	612.1516	10.748				C00127		Reference-471
Lignoceric Acid	Negative	C24 H48 O2	368.36484	1.219						Autoprocessed-8481
Linoleic Acid	Negative	C18 H32 O2	280.23982	1.261	HMDB0000673	60-33-3	4444105	C01595	5280450	Autoprocessed-8545
L-Isoleucine	Positive	C6 H13 N O2	131.09449	6.184	HMDB0000172	73-32-5	6067	C00407	6306	Reference-2244
L-Lactic acid	Negative	C3 H6 O3	90.03151	3.191	HMDB0000190	79-33-4	96860	C00186	107689
L-Leucine	Negative	C6 H13 N O2	131.09431	5.897	HMDB0000687	61-90-5	5880	C00123	6106
L-Lysine	Positive	C6 H14 N2 O2	146.10538	13.592	HMDB0000182	56-87-1	5747	C00047	5962	Reference-3399
L-Methionine	Positive	C5 H11 N O2 S	149.05091	6.507	HMDB0000696	63-68-3	5907	C00073	6137
L-Phenylalanine	Positive	C9 H11 N O2	165.07885	5.096	HMDB0000159	63-91-2	5910	C00079	6140	Reference-8
L-Proline	Positive	C5 H9 N O2	115.06318	7.277	HMDB0000162	147-85-3	128566	C00148	145742
L-Serine	Positive	C3 H7 N O3	105.04252	9.332	HMDB0000187	56-45-1	5736	C00065	5951	Reference-480
L-Threonine	Positive	C4 H9 N O3	119.05813	8.351	HMDB0000167	72-19-5	6051	C00188	6288	Reference-1826
L-Tryptophan	Positive	C11 H12 N2 O2	204.08975	6.824	HMDB0000929	73-22-3	6066	C00078	6305	Reference-1830
L-Tyrosine	Positive	C9 H11 N O3	181.07378	7.698	HMDB0000158	60-18-4	5833	C00082	6057	Reference-2255
L-Valine	Positive	C5 H11 N O2	117.07879	7.034	HMDB0000883	72-18-4	6050	C00183	6287	Reference-2570
Malic acid	Negative	C4 H6 O5	134.02122	9.975	HMDB0000744	6915-15-7	510	C00711	525
Methionine sulfoxide	Positive	C5 H11 N O3 S	165.0458	7.777	HMDB0002005	62697-73-8	824		847	Reference-487
Mevalonic acid	Negative	C6 H12 O4	148.07332	4.141	HMDB0000227	150-97-0	436	C00418	449	Reference-1338
Myo-inositol	Negative	C6 H12 O6	180.06305	9.997	HMDB0000211	87-89-8	10239179	C00137
N6,N6,N6-Trimethyl-L-lysine	Positive	C9 H20 N2 O2	188.15234	12.314	HMDB0001325	19253-88-4	389120	C03793	440120	Reference-909
N6-Acetyl-L-lysine	Positive	C8 H16 N2 O3	188.11591	7.56	HMDB0000206	692-04-6	83801	C02727	92832	Reference-501
N-Acetyl-D-galactosamine 4-sulfate	Negative	C8 H15 N O9 S	301.04629	12.349						Reference-1476
N-Acetyl-D-glucosamine	Positive	C8 H15 N O6	221.08968	6.567	HMDB0000215	7512-17-6	388319	C00140	439174
N-Acetyl-L-aspartic acid	Negative	C6 H9 N O5	175.0477	9.119	HMDB0000812	997-55-7	58576	C01042	65065
N-Acetylneuraminic acid	Negative	C11 H19 N O9	309.10556	7.919	HMDB0000230	131-48-6	392810	C19910	445063	Reference-1249
N-Acetylornithine	Positive	C7 H14 N2 O3	174.10033	7.964	HMDB0003357	6205-08-9	388369	C00437	439232	Reference-513
N-Acetylputrescine	Positive	C6 H14 N2 O	130.11047	11.404	HMDB0002064	18233-70-0	109095	C02714	122356	Reference-514
N-Acetyl-α-D-glucosamine 1-phosphate	Negative	C8 H16 N O9 P	301.05574	9.343				C04501		Reference-1479
NAD	Positive	C21 H27 N7 O14 P2	663.10795	8.853	HMDB0000902	53-84-9	5682	C00003	5893
NADH	Positive	C21 H29 N7 O14 P2	665.12334	8.62	HMDB0001487	58-68-4	903	C00004	928
NADP	Positive	C21 H28 N7 O17 P3	743.07429	10.531	HMDB0000217	53-59-8	5675	C00006	5886
NADPH	Positive	C21 H30 N7 O17 P3	745.09014	10.798	HMDB0000221	53-57-6	17215925	C00005	22833512	Reference-1475
Nervonic acid	Negative	C24 H46 O2	366.3491	1.218	HMDB0002368	506-37-6	4444565	C08323	5281120	Reference-1378
N-Glycolylneuraminic acid	Negative	C11 H19 N O10	325.10023	8.868	HMDB0000833	1113-83-3	110352	C03410	123802	Reference-1380
Nicotinamide	Positive	C6 H6 N2 O	122.04786	2.687	HMDB0001406	98-92-0	911	C00153	936
Oleic Acid	Negative	C18 H34 O2	282.25554	1.255	HMDB0000207	112-80-1	393217	C00712	445639	Autoprocessed-8524
Oleoyl-L-α-lysophosphatidic acid	Negative	C21 H41 O7 P	436.25842	1.787						Reference-1474
O-Phosphorylethanolamine	Negative	C2 H8 N O4 P	141.0188	9.839				C00346		Reference-1473
Ornithine	Positive	C5 H12 N2 O2	132.08976	12.804	HMDB0000214	3184-13-2	6026	C00077	6262	Reference-531
Oxoglutaric acid	Negative	C5 H6 O5	146.02122	9.628	HMDB0000208	328-50-7	50	C00026	51
Palmitoylcarnitine	Positive	C23 H45 N O4	399.33428	1.754						Reference-2936
Pantothenic acid	Negative	C9 H17 N O5	219.11026	2.986	HMDB0000210	79-83-4	963	C00864	988	Reference-536
Phosphoenolpyruvic acid	Negative	C3 H5 O6 P	167.98204	10.922	HMDB0000263	138-08-9	980	C00074	1005
Pipecolic acid	Positive	C6 H11 N O2	129.07886	7.087	HMDB0000070	535-75-1	826	C00408	849	Reference-548
Prolylleucine	Positive	C11 H20 N2 O3	228.14711	6.782						Reference-559
Propionylcarnitine	Positive	C10 H19 N O4	217.13118	4.581	HMDB0000824	17298-37-2	96904	C03017	107738	Reference-884
Pseudouridine	Negative	C9 H12 N2 O6	244.0691	6.81	HMDB0000767	1445-07-4	14319	C02067	15047	Reference-333
Pyruvic acid	Negative	C3 H4 O3	88.01584	2.684	HMDB0000243	127-17-3	1031	C00022	1060
S-Adenosylhomocysteine	Positive	C14 H20 N6 O5 S	384.12084	8.215	HMDB0000939	979-92-0	388301	C00021	439155	Reference-592
S-Adenosylmethionine	Positive	C15 H22 N6 O5 S	398.13659	9.908	HMDB0001185	485-80-3	21169292	C00019	16757548	Reference-896
Sarcosine	Positive	C3 H7 N O2	89.04769	8.171	HMDB0000271	107-97-1	1057	C00213	1088
Succinic acid	Negative	C4 H6 O4	118.02636	9.373	HMDB0000254	110-15-6	1078	C00042	1110
Symmetric dimethylarginine	Positive	C8 H18 N4 O2	202.14286	12.035	HMDB0003334	30344-00-4	147942		169148
Taurine	Negative	C2 H7 N O3 S	125.01429	8.436	HMDB0000251	107-35-7	1091	C00245	1123	Reference-654
Thiamine pyrophosphate	Positive	C12 H18 N4 O7 P2 S	424.03639	9.127	HMDB0001372	154-87-0	1100	C00068	1132
UDP-N-acetylglucosamine	Negative	C17 H27 N3 O17 P2	607.08124	9.557				C00043		Reference-2920
Uracil	Negative	C4 H4 N2 O2	112.02703	3.242	HMDB0000300	66-22-8	1141	C00106	1174	Reference-2531
Uric acid	Negative	C5 H4 N4 O3	168.02799	7.381	HMDB0000289	69-93-2	1142	C00366	1175	Reference-753
Uridine	Negative	C9 H12 N2 O6	244.06908	4.62	HMDB0000296	58-96-8	5807	C00299	6029	Reference-1408
Uridine 5'-diphosphate (UDP)	Negative	C9 H14 N2 O12 P2	404.00163	10.361				C00015		Reference-1406
Uridine 5'-diphosphogalactose	Negative	C15 H24 N2 O17 P2	566.05453	10.237						Reference-1260
Uridine 5'-diphosphoglucuronic acid	Negative	C15 H22 N2 O18 P2	580.03406	11.659				C00167		Reference-1411
Uridine 5'-monophosphate	Positive	C9 H13 N2 O9 P	324.03526	9.403	HMDB0000288	58-97-9	5808	C00105	6030
Xanthosine	Negative	C10 H12 N4 O6	284.07524	7.123	HMDB0000299	146-80-5	58484	C01762	64959	Reference-1429
Xanthosine 5'-monophosphate	Negative	C10 H13 N4 O9 P	364.04164	11.165
Υ-L-Glutamyl-L-glutamic acid	Positive	C10 H16 N2 O7	276.09542	10.53				C05282		Reference-1223
METABOLITES_END
#END