#METABOLOMICS WORKBENCH olanjw_20230130_141009 DATATRACK_ID:3715 STUDY_ID:ST002461 ANALYSIS_ID:AN004015
VERSION                          	1
CREATED_ON                       	03-17-2023
#PROJECT
PR:PROJECT_TITLE                 	Untargeted metabolomics of HUVECs subject to hypoxia/reoxygenation
PR:PROJECT_SUMMARY               	Metabolomics analysis was performed on HUVECs subjected to hypoxia-reoxygenation
PR:PROJECT_SUMMARY               	to investigate metabolic alterations caused by this perturbation.
PR:INSTITUTE                     	Tulane University
PR:DEPARTMENT                    	Surgery
PR:LABORATORY                    	Tulane Trauma and Critical Care Research Lab
PR:LAST_NAME                     	Jackson-Weaver
PR:FIRST_NAME                    	Olan
PR:ADDRESS                       	1430 Tulane Ave, Department of Surgery, School of Medicine, New Orleans, LA,
PR:ADDRESS                       	70112, USA
PR:EMAIL                         	ojacksonweaver@tulane.edu
PR:PHONE                         	5049885111
PR:DOI                           	http://dx.doi.org/10.21228/M8F71Q
#STUDY
ST:STUDY_TITLE                   	Untargeted metabolomics of HUVECs subjected to hypoxia-reoxygenation
ST:STUDY_SUMMARY                 	Acute hemorrhage commonly leads to coagulopathy and organ dysfunction or
ST:STUDY_SUMMARY                 	failure. Recent evidence suggests that damage to the endothelial glycocalyx
ST:STUDY_SUMMARY                 	contributes to these adverse outcomes. The physiological events mediating acute
ST:STUDY_SUMMARY                 	glycocalyx shedding are undefined, however. Here, we show that succinate
ST:STUDY_SUMMARY                 	accumulation within endothelial cells drives glycocalyx degradation through a
ST:STUDY_SUMMARY                 	membrane reorganization-mediated mechanism. We investigated this mechanism in a
ST:STUDY_SUMMARY                 	cultured endothelial cell hypoxia-reoxygenation model, in a rat model of
ST:STUDY_SUMMARY                 	hemorrhage, and in trauma patient plasma samples. We found that succinate
ST:STUDY_SUMMARY                 	metabolism by succinate dehydrogenase mediates glycocalyx damage through lipid
ST:STUDY_SUMMARY                 	oxidation and phospholipase A2-mediated membrane reorganization (increasing
ST:STUDY_SUMMARY                 	lysophospholipids), promoting the interaction of MMP24 and MMP25 with glycocalyx
ST:STUDY_SUMMARY                 	constituents. In trauma patients, we found that succinate levels were associated
ST:STUDY_SUMMARY                 	with glycocalyx damage and the development of coagulopathy, and that interaction
ST:STUDY_SUMMARY                 	of MMP24 and syndecan-1 were elevated compared to healthy controls. This
ST:STUDY_SUMMARY                 	establishes a novel metabolic cascade mediating the endotheliopathy of traumatic
ST:STUDY_SUMMARY                 	hemorrhage.
ST:INSTITUTE                     	Tulane University School of Medicine
ST:DEPARTMENT                    	Surgery
ST:LABORATORY                    	Tulane Trauma and Critical Care Research Lab
ST:LAST_NAME                     	Jackson-Weaver
ST:FIRST_NAME                    	Olan
ST:ADDRESS                       	1430 Tulane Ave, Department of Surgery, School of Medicine
ST:EMAIL                         	ojacksonweaver@tulane.edu
ST:PHONE                         	5049885111
ST:SUBMIT_DATE                   	2023-01-30
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	HR1	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	HR2	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	HR3	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	HR4	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	HR5	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	HR6	Treatment:hypoxia/reoxygenation	
SUBJECT_SAMPLE_FACTORS           	-	N1	Treatment:normoxia	
SUBJECT_SAMPLE_FACTORS           	-	N2	Treatment:normoxia	
SUBJECT_SAMPLE_FACTORS           	-	N3	Treatment:normoxia	
SUBJECT_SAMPLE_FACTORS           	-	N4	Treatment:normoxia	
SUBJECT_SAMPLE_FACTORS           	-	N5	Treatment:normoxia	
SUBJECT_SAMPLE_FACTORS           	-	N6	Treatment:normoxia	
#COLLECTION
CO:COLLECTION_SUMMARY            	HUVECs were grown to confluence and subjected to normoxia or hypoxia (2% oxygen
CO:COLLECTION_SUMMARY            	for 30 minutes) followed by reoxygenation for 30 minutes. Cells were washed with
CO:COLLECTION_SUMMARY            	PBS and scraped from the plates. They were then flash frozen and saved for
CO:COLLECTION_SUMMARY            	analysis.
CO:COLLECTION_PROTOCOL_FILENAME  	HUVECmetabolomics.docx
CO:SAMPLE_TYPE                   	Endothelial cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were subjected to either normoxia or 30 minutes of hypoxia (2%) followed
TR:TREATMENT_SUMMARY             	by 30 minutes of reoxygenation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were thawed and add with 800μL of 80% methanol, vortexed for 30 s. Then
SP:SAMPLEPREP_SUMMARY            	all samples were extracted at 4°C with ultrasound for 30 mins, kept at -40°C
SP:SAMPLEPREP_SUMMARY            	for 1 h, and centrifuged at 12000 rpm and 4°C for 15 mins. Finally, supernatant
SP:SAMPLEPREP_SUMMARY            	dried down under a nitrogen gas, the residue was resuspended with 100μL of 80%
SP:SAMPLEPREP_SUMMARY            	methanol and 5μL of DL-o-Chlorophenylalanine (140μg/mL) for LC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation is performed by Ultimate 3000LC combined with Q Exactive MS (Thermo)
CH:CHROMATOGRAPHY_SUMMARY        	and screened with ESI-MS. The LC system is comprised of an ACQUITY UPLC HSS T3
CH:CHROMATOGRAPHY_SUMMARY        	(100×2.1mm 1.8 μm) with Ultimate 3000LC. The mobile phase is composed of
CH:CHROMATOGRAPHY_SUMMARY        	solvent A (0.05% formic acid-water) and solvent B (acetonitrile) with a gradient
CH:CHROMATOGRAPHY_SUMMARY        	elution (0-1 min, 5% B; 1-12 min, 5-95% B; 12-13.5 min, 95% B; 13.5-13.6 min,
CH:CHROMATOGRAPHY_SUMMARY        	95-5% B; 13.6-16.0 min, 5% B). The flow rate of the mobile phase is 0.3
CH:CHROMATOGRAPHY_SUMMARY        	mL·min-1 . The column temperature is maintained at 40°C, and the sample
CH:CHROMATOGRAPHY_SUMMARY        	manager temperature is set at 4°C. Mass spectrometry parameters in ESI+ and
CH:CHROMATOGRAPHY_SUMMARY        	ESI- mode are listed as follows: ESI+: Heater Temp 300 °C; Sheath Gas Flow
CH:CHROMATOGRAPHY_SUMMARY        	rate, 45 arb; Aux Gas Flow Rate, 15 arb; Sweep Gas Flow Rate, 1 arb; spray
CH:CHROMATOGRAPHY_SUMMARY        	voltage, 3.0 kV; Capillary Temp, 350 °C; S-Lens RF Level, 30%. ESI-: Heater
CH:CHROMATOGRAPHY_SUMMARY        	Temp 300 °C, Sheath Gas Flow rate, 45 arb; Aux Gas Flow Rate, 15arb; Sweep Gas
CH:CHROMATOGRAPHY_SUMMARY        	Flow Rate, 1 arb; spray voltage, 3.2 kV; Capillary Temp,350 °C; S-Lens RF
CH:CHROMATOGRAPHY_SUMMARY        	Level, 60%.
CH:INSTRUMENT_NAME               	Ultimate 3000LC (Thermo)
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS CN (100 x 2.1mm,1.8um)
CH:COLUMN_TEMPERATURE            	40°C
CH:FLOW_GRADIENT                 	0-1 min, 5% B; 1-12 min, 5-95% B; 12-13.5 min, 95% B; 13.5-13.6 min, 95-5% B;
CH:FLOW_GRADIENT                 	13.6-16.0 min, 5% B
CH:FLOW_RATE                     	0.3 mL·min-1
CH:SOLVENT_A                     	100% water; 0.05% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	Normal phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	ESI+: Heater Temp 300 °C; Sheath Gas Flow rate, 45 arb; Aux Gas Flow Rate, 15
MS:MS_COMMENTS                   	arb; Sweep Gas Flow Rate, 1 arb; spray voltage, 3.0 kV; Capillary Temp, 350 °C;
MS:MS_COMMENTS                   	S-Lens RF Level, 30%.
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	HR1	HR2	HR3	HR4	HR5	HR6	N1	N2	N3	N4	N5	N6
Factors	Treatment:hypoxia/reoxygenation	Treatment:hypoxia/reoxygenation	Treatment:hypoxia/reoxygenation	Treatment:hypoxia/reoxygenation	Treatment:hypoxia/reoxygenation	Treatment:hypoxia/reoxygenation	Treatment:normoxia	Treatment:normoxia	Treatment:normoxia	Treatment:normoxia	Treatment:normoxia	Treatment:normoxia	
12_13-EpOME	77.6215	38.0921	67.4289	29.5588	23.9175	31.9079	40.2791	28.3055	27.2877	17.2565	105.4424	26.6700
12S-HHT	12.7880	11.6456	10.3978	12.5726	8.7939	11.2592	5.5741	16.8615	11.7637	6.7880	12.5533	6.2087
1-Methylxanthine	544.7807	499.1133	39.9921	438.3746	543.1897	580.2570	374.8671	1026.1918	551.3754	398.8580	709.3798	123.0332
27-Norcholestanehexol	0.8604	0.9255	1.0892	81.3527	0.9288	79.0923	24.7676	242.2539	3.5093	151.5831	1.1839	108.4744
2^-Deoxyguanosine 5^-monophosphate	23.2463	47.8356	13.3660	6.1649	35.3063	2.7685	58.6448	3.4061	49.5021	1.7240	66.7634	0.4923
2-Propenyl cyclohexanebutanoate	213.7988	259.8495	288.0954	837.6651	403.9447	938.9413	1466.8451	593.6768	362.5854	1051.0229	338.9001	889.4331
3-Methyl sulfolene	1992.2402	2061.4753	1169.8687	1710.9487	1548.7471	1720.6213	2298.3017	1779.1716	2535.5977	1111.7793	3159.2848	973.0435
3-Oxohexadecanoic acid	51.4742	34.0006	35.1671	45.0684	51.1906	41.0575	78.9075	72.6582	57.4550	36.3668	29.2143	31.0565
3-Oxooctadecanoic acid	16.9433	39.3040	26.8291	110.7592	26.8680	96.9344	25.8088	107.9183	36.1208	129.3123	23.4384	141.0250
3-Phosphoglyceric acid	120.1977	128.1382	87.8315	101.7547	62.1873	136.7134	81.5947	316.3258	113.9977	126.0946	188.6397	104.8364
4-Hydroxycitrulline	9.1175	10.9722	7.5310	9.5938	6.9813	16.9990	7.4853	8.3092	8.9036	6.8243	11.9289	8.4597
4-Trimethylammoniobutanoic acid	350.4716	379.2147	314.1009	266.3367	260.4873	342.6992	167.9315	183.3207	342.8669	208.0281	354.1524	234.1617
Adenosine	13.3735	14.1660	7.4229	92.1346	22.6994	16.3562	12.7611	22.9010	33.9535	53.5328	32.3968	61.0103
Alpha-Linolenoyl ethanolamide	23.6859	21.6501	21.9966	20.3977	22.1631	22.7284	98.2856	67.6306	64.5421	53.3379	35.0339	42.2673
Amidosulfonic acid	75.6905	63.1655	70.4388	88.8038	76.0545	93.5937	76.8031	92.1276	62.4932	112.6582	88.7886	104.2326
Arachidonic acid	39.4252	59.4124	37.1288	40.3321	44.4964	43.2051	75.8642	45.4052	70.1218	45.8716	109.4125	36.6950
Aspartyl-Leucine	132.9576	147.9220	78.1524	66.3065	112.6706	54.5624	153.2001	31.3756	172.9693	38.6015	222.4652	45.4396
Azelaic acid	91.5734	62.0299	78.1109	72.0927	131.6406	52.3003	72.3538	77.1910	113.4176	70.0511	86.6765	71.4804
Benzoic acid	688.1997	636.6703	740.0830	643.7480	520.7482	619.4733	716.8991	713.6625	844.7487	740.2166	619.9774	729.7101
Cer(d18:1/16:0)	65.6181	76.0583	68.8901	101.0974	4.4796	62.2137	3.1025	186.1783	174.4330	129.6989	82.6894	44.5761
Cinnamic acid	6615.8497	11593.8315	10137.0625	4367.8096	6010.8803	5914.2245	7306.2204	10998.1471	18271.5437	8388.9489	21619.5847	5632.5800
Cortisol	25.9268	27.6886	37.8139	16.9378	36.6527	32.5523	20.6162	64.4739	40.7262	16.7226	30.4362	44.4607
Creatine	657.3333	538.3845	687.2413	272.5914	577.0940	644.2191	389.4661	451.7194	356.2188	228.7127	258.3884	463.2203
Cyclohexylamine	185.6515	209.6555	190.7962	226.0057	158.0825	224.8756	244.5133	251.6140	289.7234	237.6921	133.9398	206.7597
Cytidine	15.5866	23.7765	14.8545	15.5146	9.8219	20.9048	6.6544	26.3814	14.3259	15.5704	24.4416	16.2445
Diaminopimelic acid	41.9067	40.0395	41.4709	42.1410	42.9436	56.1242	113.8161	121.0904	126.2306	94.6175	83.0914	62.0547
Dibutyl decanedioate	116.5502	120.9474	127.0027	86.7786	590.4531	114.9808	247.0422	192.1729	176.9103	173.8017	142.0243	121.4754
Diethyl phthalic acid	43.7623	50.5192	44.0259	45.1971	69.4020	47.7326	68.2146	62.3072	62.6930	51.2782	59.7888	81.0152
Dihydrolipoate	60.1010	83.9767	97.9537	65.9628	81.9508	95.3871	55.2299	101.5186	113.3713	94.7547	80.1878	82.3942
DL-o-Chlorophenylalanine	124280.8231	137774.4639	156484.3974	189446.8099	146707.7307	206405.5807	105019.7744	104011.4725	122897.5751	135333.4453	125304.5628	124951.5108
Docosahexaenoic acid	22.1330	23.4934	24.6536	38.2619	44.0194	32.5297	48.0660	30.1204	38.5029	42.1859	61.4098	37.5756
Docosanamide	229.0978	67.2978	257.0507	51.8889	175.0102	109.3314	290.5945	174.7006	335.9896	303.8940	103.6726	81.4096
Dopamine	64.2339	127.4732	55.0445	40.0125	54.1167	126.9001	47.4602	127.8084	164.5712	23.7707	66.2185	41.8467
Eicosapentaenoic acid	27.6021	25.4849	26.8569	36.5754	22.8741	51.5280	43.1092	40.6582	33.9312	26.8229	37.3087	45.4206
Glycerol 1-(5-hydroxydodecanoate)	6.3304	275.9028	5.3309	7.4155	5.0918	118.7165	41.2197	6.6611	6.7703	5.9604	4.5313	28.8839
Glycerophosphocholine	562.7131	653.7842	514.7019	455.0968	385.0101	696.7051	567.9172	430.5141	481.9914	797.2083	873.7727	585.7726
Glycyl-Phenylalanine	64.7737	137.0127	84.8794	43.5715	97.4371	52.7135	166.5765	18.6006	141.2430	24.0608	183.1312	40.7202
Guanine	125.2106	65.1673	49.2617	83.3813	48.2211	96.2896	74.4791	137.9658	71.1917	92.8271	94.9758	44.8453
Guanosine	38.9983	90.2791	34.5350	22.3266	68.1495	8.4466	74.0155	7.0176	51.8281	8.0267	82.6964	10.9552
Guanosine monophosphate	12.3491	26.3745	6.3298	3.0153	15.6474	0.5958	29.4922	0.7216	23.3941	0.5138	33.0782	0.4862
Heptylmalonic acid	14.3204	12.0148	13.2361	13.7893	47.7000	11.3934	11.9679	9.6739	17.2042	12.7388	14.5542	8.8750
Hexadecanedioic acid	66.2268	91.3800	80.7444	97.0510	112.2376	73.2771	100.0421	105.8763	122.6077	83.7818	93.0743	70.0543
Hypoxanthine	1329.9303	1480.0336	1418.2457	1138.0018	1378.8731	1712.5197	1010.4875	1586.9617	1565.2353	1267.2868	1405.7435	1791.5873
Indane	180.8121	173.2126	175.4328	183.8666	194.0872	254.3506	177.1240	215.6576	121.6270	147.3970	163.0292	179.6184
Indole	138.4114	115.4634	115.5341	129.1053	143.3607	152.6928	75.8727	79.6513	102.2969	96.5212	103.4150	101.3832
Indoleacrylic acid	651.5206	628.8705	441.5399	931.2706	594.3442	411.0539	755.8801	456.7284	919.2155	422.7968	1202.3321	353.7787
Inosine	79.0497	157.3643	77.8227	39.3207	138.7986	21.8567	132.6581	16.6353	110.0759	13.3123	131.5195	27.7501
Jasmonic acid	4.3637	3.1976	0.6258	4.8292	3.4203	3.7002	5.5995	5.3250	6.0571	2.4019	1.6021	1.1203
Kynurenic acid	45.2070	48.2583	14.5567	61.0458	87.9010	23.6639	53.6572	38.2018	74.0231	53.5736	89.5110	12.9687
L-Alanine	230.9737	204.1383	139.9406	145.4438	119.1807	177.2445	178.4985	120.5264	244.2234	89.8424	261.3761	69.0110
L-Arginine	2589.1757	2537.9172	1999.4529	1712.3936	1580.7548	2611.3362	2154.5242	3311.0679	2715.7917	1674.9237	2950.6493	1484.2573
L-Asparagine	176.0869	150.0130	71.8975	96.7490	78.8011	99.3225	135.2947	102.5830	136.2363	33.9685	186.3560	37.3252
Leucylleucine	3.4973	5.1011	3.3732	2.1753	6.1845	1.9392	7.3508	2.3311	8.2107	1.0509	18.7602	1.2431
Leucylproline	86.4479	106.7363	59.2476	40.2287	94.1347	22.9955	109.8766	27.7073	136.3238	14.5866	159.2617	17.4506
L-Glutamic acid	1475.8363	1180.0513	1192.3211	1072.0132	908.6755	1492.3416	1128.7753	1642.5359	1385.2504	728.8496	1008.5812	762.4492
L-Glutamine	848.3964	781.6396	514.2453	380.3452	497.9617	460.7355	348.9138	62.2930	664.4353	127.9729	564.3382	137.4191
L-Histidine	225.9388	227.9903	233.6015	149.2523	104.3290	222.4306	235.6943	225.3525	244.5428	133.7842	302.1418	54.9713
L-Homoserine	635.8176	494.1244	375.8023	424.4128	296.6130	578.2489	398.8534	493.4802	576.4966	243.2054	792.7011	209.6225
Linoleamide	311.8743	178.7278	500.6008	207.4681	202.1834	357.7472	740.2696	146.0518	249.7861	177.7892	422.3183	188.5485
L-Leucine	29809.3720	20750.4676	20228.0227	21752.6864	23863.7752	29117.0597	30342.7540	28470.1975	40112.5165	16621.5361	51288.9473	19102.4457
L-Lysine	927.3220	821.4771	538.3573	604.3280	579.7647	817.5992	724.9594	526.6262	923.9221	476.8042	1212.8837	345.1692
L-Methionine	1997.8060	2067.4308	1165.1918	1715.4985	1556.4744	1726.6758	2311.9752	1787.6594	2549.9147	1113.3870	3152.6338	974.7588
L-Phenylalanine	6618.7864	11602.2676	10150.9046	4332.4312	6026.2219	5915.5445	7343.6529	11012.1038	18312.3129	8392.4920	21570.7059	5650.6373
L-Proline	1593.4855	2938.4140	946.3503	996.7717	2036.8348	3084.4630	1187.0800	1923.4588	2991.0569	1103.9892	2200.6991	799.2731
L-Theanine	15.3188	21.1028	14.7089	9.3381	26.8979	6.1940	41.6427	11.9590	38.4514	5.8750	29.9310	5.3425
L-Tryptophan	985.6053	896.5923	660.4514	560.4672	882.7512	639.1212	1310.3696	822.7458	1643.4561	453.9056	1688.8186	515.9667
L-Tyrosine	2329.9936	2370.4747	1533.0225	1814.5337	1651.6771	2457.7785	2153.1557	2299.3303	2680.7432	1498.9469	3445.0322	1552.9466
L-Valine	1634.9571	1479.5982	1144.6943	1323.7573	1280.1319	2113.6693	1966.8346	2147.0295	2415.6146	504.8951	2702.8984	1000.8957
LysoPC(10:0/0:0)	1863.8538	2715.2950	2236.6047	2548.8492	2043.6549	2308.8443	1778.2345	1474.5323	2362.1614	1998.4142	1803.2072	1721.2777
LysoPC(14:0/0:0) 	622.6737	791.3518	659.6275	769.7238	740.6620	583.8652	631.4727	438.1923	666.1047	593.5406	662.1967	554.6724
"LysoPC(16:0/0:0)		1882.4334	1845.2685	1436.2566	1072.4967	2098.6892	524.6126	2297.0687	490.9221	2901.6516	332.4847	3160.1496
LysoPC(16:1(9Z)/0:0)	480.8746	427.4571	361.3383	205.1061	472.6814	143.8894	479.1628	181.0801	448.3203	90.0360	749.6918	239.1398
LysoPC(18:0/0:0)	1657.7178	1481.6100	1170.5014	1025.4073	1674.2639	386.9213	1846.2165	418.7229	2196.8817	232.1741	2312.7988	358.4810
LysoPC(18:1(9Z)/0:0)	1457.9285	1311.4168	1070.3716	766.5573	1669.9234	409.6507	2531.0554	411.1554	2719.3813	232.7567	2562.5400	428.5883
"LysoPC(18:2(9Z_12Z)/0:0)		91.5108	98.8640	77.7219	53.1782	142.4767	33.8732	95.2184	28.4598	144.3906	18.7709	183.6465
LysoPC(20:3(5Z_8Z_11Z)/0:0)	44.6606	53.5161	32.1644	20.9365	58.2238	16.9550	63.7047	17.9665	77.8819	10.9034	74.3162	15.8382
LysoPC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)	35.9545	37.9826	28.5527	21.5295	55.8797	10.8417	44.2820	9.1481	57.2623	4.8273	75.9062	12.4601
LysoPC(P-18:0/0:0)	141.6081	134.1699	101.7283	103.3479	131.4509	59.3625	152.3508	35.5069	191.9652	40.1485	222.0873	52.5979
LysoPC(P-18:1(9Z)/0:0)	89.2907	81.3523	57.7675	52.9034	92.1037	22.0286	103.7453	23.5451	122.7992	13.1828	142.3385	18.7664
LysoPE(14:0/0:0)	272.9663	385.3994	327.9488	392.7994	366.0833	354.2158	247.5330	230.0505	369.5623	304.3399	267.3263	282.1587
LysoPE(15:0/0:0)	91007.6238	104618.9256	101334.7164	116327.7167	97239.8296	103797.1496	98375.4988	88024.3489	104706.1378	83192.0417	86919.1667	85003.8010
LysoPE(16:0/0:0)	459.2137	645.8869	555.2044	669.3622	671.6670	575.8825	521.8183	391.8252	608.8224	571.8970	441.1918	495.1759
LysoPE(18:0/0:0)	592.2878	593.1665	538.4205	444.3140	539.2387	240.6726	695.8506	216.4816	742.1816	121.4109	881.8321	201.3667
LysoPE(18:1(9Z)/0:0)	295.5905	287.2667	278.6266	197.5763	314.3057	88.1033	442.5970	90.0722	468.5371	55.0661	429.0972	91.3341
LysoPE(20:4(5Z_8Z_11Z_14Z)/0:0)	345.6064	455.9588	462.4205	247.2065	350.9733	415.9773	559.4537	404.2036	507.9432	255.9564	402.1604	390.9831
"LysoPE(22:4(7Z_10Z_13Z_16Z)/0:0)		77.8336	120.5587	118.1630	71.0280	86.5481	97.2098	166.5512	118.1840	121.2298	64.1126	86.3603
LysoPE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)	130.5951	165.7236	136.9954	76.3276	124.6761	126.2802	171.7949	148.1000	173.6881	71.2447	162.1247	106.4132
LysoPE(P-16:0/0:0)	1220.6551	1196.2160	1010.8413	933.1659	1270.5521	658.4129	1608.0651	427.4123	1821.8227	435.6559	1927.2928	539.6686
LysoPI(20:4(5Z_8Z_11Z_14Z)/0:0)	88.6306	167.2231	116.3052	100.0329	123.8562	84.4951	200.5302	199.6520	322.8965	179.7760	152.1209	157.0468
MG(18:0/0:0/0:0)	19.5829	23.3108	26.7259	1499.9972	36.5443	940.4369	174.5067	1480.7670	40.5733	742.9137	17.0067	914.0125
Monoethylhexyl phthalic acid	8708.5250	10831.1505	8987.1345	8066.5660	12093.0289	10644.0662	11402.2153	12587.4098	11569.7786	11570.7744	9358.2169	11073.3726
N1-Acetylspermidine	45.8649	21.9244	46.9223	24.6821	36.1305	57.1764	41.5377	20.7752	39.1550	25.2008	41.2934	44.7109
N-Acetyl-L-methionine	52.0754	76.7350	30.2757	41.9320	39.2350	41.1757	73.1707	42.1164	68.4936	32.0446	84.5332	25.7748
NAD	40.2627	40.3226	41.8075	31.5643	41.7948	43.9361	32.2068	31.9332	37.9781	31.8371	45.0113	23.9949
N-Decanoylglycine	33.0203	20.6595	29.2850	128.0102	152.2189	29.4215	50.4708	106.5611	92.4835	76.4878	27.0167	46.1244
N-Heptanoylglycine	127.1328	141.4291	130.6963	181.1733	185.1149	133.4010	190.4055	152.4927	236.5857	165.9779	167.2393	133.6439
N-Hexadecanoylpyrrolidine	658.4427	104.0788	521.7848	94.0013	96.8315	306.4997	1104.9449	152.8260	93.6725	98.7004	224.2796	170.0145
Niacinamide	374.5462	346.4596	353.0025	397.8154	368.4704	580.8644	319.5257	777.2704	429.5130	385.4041	497.3666	665.0784
N_N-Dimethylaniline	2225.6550	2319.0928	1419.8461	2378.6474	743.2028	2341.5862	3310.6432	2629.4052	3020.3260	2436.2584	2418.8048	1953.8316
N_N-Dimethylformamide	243.1129	252.5874	66.6739	257.7367	227.4583	169.2384	296.1867	245.8837	278.2364	223.9463	245.2844	243.4151
"N-Nonanoylglycine		27.8775	20.1282	20.1488	47.6440	62.6831	23.0675	38.9298	45.9188	56.5816	47.5476	17.9365
Norcotinine	48.8085	40.2602	39.5300	35.6020	33.7875	38.4360	45.6234	36.4711	45.0233	25.4232	58.0851	28.4356
N-Undecanoylglycine	556.8195	353.1315	563.0394	1296.7880	1621.9768	543.4009	750.4636	1072.9032	873.4040	855.2324	425.4147	665.2893
Octadecanamide	234.7557	144.9309	345.4736	169.1312	195.6178	334.8630	661.7747	152.6316	272.9099	90.0144	185.5321	172.8206
Oleamide	841.6879	886.8073	1744.4661	591.7604	608.5273	1068.0761	4294.5529	382.6234	1291.7025	383.0631	1187.3105	741.4722
Oleic acid	13.7075	12.0816	32.0222	32.9636	17.5306	33.2817	20.2059	29.9074	12.6115	35.5701	11.9861	36.5380
Oleoylethanolamide	70.9865	66.8206	65.1647	65.4210	56.8396	68.5663	87.7703	90.5440	88.9426	64.2985	104.8365	78.9390
Oleoylglycerophosphoserine	110.0418	113.4041	112.5725	101.1391	127.2425	60.1200	202.4922	62.8747	191.1447	93.2606	217.6103	100.1573
O-Toluidine	19.6990	16.6905	24.9325	35.2308	35.3210	16.5385	80.1548	19.8947	70.4706	24.7407	16.9610	18.0173
Oxidized glutathione	48.3139	49.0803	45.3874	10.8583	41.4437	24.2994	35.2657	21.6730	36.5177	3.2864	33.7569	25.2400
Palmitic amide	1381.2508	406.5312	1695.9168	485.8611	635.8591	1069.9571	1018.9328	345.4535	839.4146	367.6158	844.5635	515.0080
Pantothenic acid	20.0181	26.5507	21.7887	15.4455	22.9523	19.9923	15.7638	32.8816	17.7473	10.3152	21.6643	26.0108
PC(14:1(9Z)/14:1(9Z))	12.6562	9.3907	8.6243	13.9928	7.5353	8.5510	40.7076	51.7412	24.2320	28.1474	33.0543	21.5602
PC(15:0/P-16:0)	41.5197	244.7820	15.5799	65.4464	29.5490	29.6582	226.6993	282.1825	122.2356	149.2566	153.3287	31.4609
PC(20:1(11Z)/14:0)	9.8617	38.1962	10.0583	48.0263	42.9091	46.1067	1.5417	1.2863	1.5600	1.2787	13.9925	12.2375
PE(18:2(9Z_12Z)/P-18:1(11Z))	27.9919	73.0323	56.4853	47.0639	107.2782	30.3175	177.5957	119.2245	250.1664	40.4655	23.1579	139.9236
Pentadecanoylcarnitine	54.6443	54.0469	69.5793	176.0902	93.8709	229.0304	688.8944	197.9032	105.6029	322.6684	87.7773	238.9337
"Phenylacetylglycine		106.0903	114.1426	202.9456	149.3792	281.8315	163.9674	109.2590	354.2764	154.7239	145.4648	97.7451
Phosphate	1568.5679	1350.4415	1215.3548	1730.4231	1075.2511	1162.9926	1459.1583	1096.9079	1520.5503	1611.8696	1747.8668	838.4573
Phosphoenolpyruvic acid	57.8767	58.8331	50.8611	59.8089	30.5319	82.4401	27.5924	145.5451	51.7551	81.8663	66.3306	77.1993
Phosphoglycolic acid	178.2609	143.4166	247.2537	255.7986	103.9486	158.8223	246.0971	176.0679	214.5545	201.4901	177.5045	199.9067
Phosphohydroxypyruvic acid	2088.0231	854.3469	1516.7279	902.4341	1652.6843	828.0433	1876.5330	1859.7451	1887.2468	1057.0272	1492.8344	1843.4404
Phytosphingosine	3262.5314	3875.9717	3896.2579	2838.0596	3260.5901	3897.4644	4363.8311	3309.2631	4302.9706	2679.6249	3749.6227	3330.8747
Pipecolic acid	771.9961	709.6794	471.0304	530.8964	504.9367	680.2278	619.6450	816.3856	761.2333	393.4643	997.6392	286.9090
Piperidine	1041.0167	1131.1222	505.9123	745.1065	964.6034	981.6368	1009.6312	848.4042	1295.7736	574.9853	1759.0129	647.8426
PS(20:3(8Z_11Z_14Z)/15:0)	21.0669	21.5546	14.1459	22.6265	21.8679	14.4350	1.1457	1.1940	1.2774	6.2076	23.5535	23.7235
PS(22:4(7Z_10Z_13Z_16Z)/15:0)	95.5293	105.1648	103.9519	105.2824	65.3927	99.8673	1.0280	1.0713	1.1461	23.9781	75.2858	75.0373
Pyridine	410.6934	428.4481	363.3858	425.9332	292.4342	386.9646	321.9168	342.0281	440.5760	436.4540	353.7829	404.5545
Pyroglutamic acid	1055.6776	873.9271	712.6751	498.0388	639.5962	816.2878	745.7688	548.2682	1088.4331	331.8049	879.8241	267.5659
Serine	1032.3169	940.0258	581.2149	541.7375	574.2072	707.6677	293.5326	311.8977	856.5967	248.8870	795.5365	225.8071
Sphinganine	2871.4581	3127.9901	3249.1033	2337.6429	2733.3416	3021.2315	4044.0879	3386.8319	3523.8161	2484.3593	3107.8170	2886.9729
Sphingosine	1142.4690	1175.0268	966.0323	871.8497	1041.6819	1132.2655	1141.4301	734.9085	1432.1629	620.6672	1582.5346	938.7905
Tetradecanedioic acid	4.1056	4.6487	3.0167	3.1432	50.3896	0.8683	2.3651	1.7875	2.6262	2.3049	2.2640	2.1626
Theobromine	307.2720	452.9092	180.9302	222.7726	197.6223	303.0695	231.7133	245.1899	325.0060	491.7626	200.3373	285.4728
Triethanolamine	2250.2126	2366.5543	1164.4661	1228.2797	1261.0269	1562.2076	2200.5526	1696.0432	2204.1781	735.5284	2982.1106	553.9165
Triethylamine	133.7496	181.7611	149.5247	158.5260	124.6415	120.3024	118.2674	100.9597	135.1462	132.0879	111.4370	121.2499
Tyromycic acid	49.8850	64.5030	29.7294	26.2629	30.3127	28.1061	313.3472	58.5152	348.2070	162.4880	16.9304	18.8030
Undecanoylcarnitine	30.7150	30.1088	36.8021	38.7844	30.2744	33.0243	43.9777	38.1738	37.0403	42.9188	34.3518	40.5726
Uracil	101.1157	87.4348	70.2046	74.5427	54.2569	116.2147	64.1655	117.1855	100.3963	57.6286	132.9324	57.0488
Urocanic acid	73.8606	71.0458	74.0244	62.5885	56.8942	120.3200	162.6535	91.2444	184.0905	67.1697	102.7091	66.2802
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
12,13-EpOME						11.304			
12S-HHT						10.103			
1-Methylxanthine						2.047			
27-Norcholestanehexol						13.452			
2'-Deoxyguanosine 5'-monophosphate						1.305			
2-Propenyl cyclohexanebutanoate						13.225			
3-Methyl sulfolene						1.299			
3-Oxohexadecanoic acid						10.466			
3-Oxooctadecanoic acid						11.638			
3-Phosphoglyceric acid						0.987			
4-Hydroxycitrulline						14.523			
4-Trimethylammoniobutanoic acid						0.844			
Adenosine						1.344			
Alpha-Linolenoyl ethanolamide						11.773			
Amidosulfonic acid						14.522			
Arachidonic acid						12.761			
Aspartyl-Leucine						3.011			
Azelaic acid						5.34			
Benzoic acid						0.748			
Cer(d18:1/16:0)						14.431			
Cinnamic acid						2.529			
Cortisol						6.203			
Creatine						0.835			
Cyclohexylamine						14.358			
Cytidine						0.838			
Diaminopimelic acid						0.747			
Dibutyl decanedioate						13.001			
Diethyl phthalic acid						11.156			
Dihydrolipoate						14.542			
DL-o-Chlorophenylalanine						3.337			
Docosahexaenoic acid						12.583			
Docosanamide						12.269			
Dopamine						0.862			
Eicosapentaenoic acid						10.631			
Glycerol 1-(5-hydroxydodecanoate)						7.508			
Glycerophosphocholine						0.831			
Glycyl-Phenylalanine						2.905			
Guanine						0.844			
Guanosine						1.522			
Guanosine monophosphate						1.303			
Heptylmalonic acid						6.004			
Hexadecanedioic acid						12.097			
Hypoxanthine						1.3			
Indane						9.03			
Indole						3.337			
Indoleacrylic acid						3.198			
Inosine						1.536			
Jasmonic acid						6.81			
Kynurenic acid						2.453			
L-Alanine						0.836			
L-Arginine						0.786			
L-Asparagine						0.866			
Leucylleucine						4.066			
Leucylproline						3.204			
L-Glutamic acid						0.851			
L-Glutamine						0.841			
L-Histidine						0.821			
L-Homoserine						0.848			
Linoleamide						12.018			
L-Leucine						1.594			
L-Lysine						0.738			
L-Methionine						1.299			
L-Phenylalanine						2.532			
L-Proline						0.837			
L-Theanine						1.299			
L-Tryptophan						3.312			
L-Tyrosine						1.337			
L-Valine						1.046			
LysoPC(10:0/0:0)						6.859			
LysoPC(14:0/0:0) 						9.001			
"LysoPC(16:0/0:0)									
LysoPC(16:1(9Z)/0:0)						9.447			
LysoPC(18:0/0:0)						11.536			
LysoPC(18:1(9Z)/0:0)						10.558			
"LysoPC(18:2(9Z,12Z)/0:0)									
LysoPC(20:3(5Z,8Z,11Z)/0:0)						10.241			
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)						9.766			
LysoPC(P-18:0/0:0)						10.893			
LysoPC(P-18:1(9Z)/0:0)						10.86			
LysoPE(14:0/0:0)						7.382			
LysoPE(15:0/0:0)						7.916			
LysoPE(16:0/0:0)						8.445			
LysoPE(18:0/0:0)						11.441			
LysoPE(18:1(9Z)/0:0)						10.485			
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)						9.582			
"LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0)									
LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)						9.571			
LysoPE(P-16:0/0:0)						10.514			
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)						12.133			
MG(18:0/0:0/0:0)						14.014			
Monoethylhexyl phthalic acid						11.172			
N1-Acetylspermidine						0.837			
N-Acetyl-L-methionine						3.542			
NAD						1.29			
N-Decanoylglycine						6.23			
N-Heptanoylglycine						4.362			
N-Hexadecanoylpyrrolidine						13.858			
Niacinamide						1.3			
N,N-Dimethylaniline						14.344			
N,N-Dimethylformamide						0.973			
"N-Nonanoylglycine									
Norcotinine						0.689			
N-Undecanoylglycine						6.808			
Octadecanamide						13.701			
Oleamide						12.825			
Oleic acid						11.341			
Oleoylethanolamide						12.365			
Oleoylglycerophosphoserine						11.164			
O-Toluidine						14.488			
Oxidized glutathione						1.297			
Palmitic amide						12.567			
Pantothenic acid						2.81			
PC(14:1(9Z)/14:1(9Z))						12.741			
PC(15:0/P-16:0)						13.789			
PC(20:1(11Z)/14:0)						7.812			
PE(18:2(9Z,12Z)/P-18:1(11Z))						12.347			
Pentadecanoylcarnitine						13.222			
"Phenylacetylglycine									
Phosphate						0.951			
Phosphoenolpyruvic acid						0.997			
Phosphoglycolic acid						14.537			
Phosphohydroxypyruvic acid						14.621			
Phytosphingosine						7.596			
Pipecolic acid						0.699			
Piperidine						1.599			
PS(20:3(8Z,11Z,14Z)/15:0)						14.525			
PS(22:4(7Z,10Z,13Z,16Z)/15:0)						14.52			
Pyridine						0.911			
Pyroglutamic acid						0.855			
Serine						0.86			
Sphinganine						8.477			
Sphingosine						8.814			
Tetradecanedioic acid						9.574			
Theobromine						1.023			
Triethanolamine						0.839			
Triethylamine						14.329			
Tyromycic acid						4.429			
Undecanoylcarnitine						8.256			
Uracil						1.023			
Urocanic acid						1.307			
METABOLITES_END
#END