#METABOLOMICS WORKBENCH Hengqian_Lu_20190225_022736 DATATRACK_ID:1640 STUDY_ID:ST001141 ANALYSIS_ID:AN001874 PROJECT_ID:PR000762
VERSION             	1
CREATED_ON             	February 25, 2019, 7:26 pm
#PROJECT
PR:PROJECT_TITLE                 	Evaluation of metabolome sample preparation and extraction methodologies for
PR:PROJECT_TITLE                 	oleaginous filamentous fungi Mortierella alpina
PR:PROJECT_TYPE                  	Method Optimization
PR:PROJECT_SUMMARY               	In this study, based on the method of fast filtration, we evaluated the three
PR:PROJECT_SUMMARY               	metabolomics analysis protocols commonly used for microbial metabolomics
PR:PROJECT_SUMMARY               	analysis in M. alpina and systematically optimised the metabolite extraction
PR:PROJECT_SUMMARY               	solvent.
PR:INSTITUTE                     	Jiangnan Unviersity
PR:DEPARTMENT                    	School of Food Science and Technology
PR:LABORATORY                    	State Key Laboratory of Food Science and Technology
PR:LAST_NAME                     	Hengqian
PR:FIRST_NAME                    	Lu
PR:ADDRESS                       	1800 Lihu Ave, Wuxi, Jiangsu 214122, P.R. China.
PR:EMAIL                         	hengqianlu@163.com
PR:PHONE                         	+86 15006176136
PR:FUNDING_SOURCE                	National Natural Science Foundation of China
#STUDY
ST:STUDY_TITLE                   	Evaluation of metabolome sample preparation and extraction methodologies for
ST:STUDY_TITLE                   	oleaginous filamentous fungi Mortierella alpina
ST:STUDY_TYPE                    	method optimization
ST:STUDY_SUMMARY                 	In this study, based on the method of fast filtration, we evaluated the three
ST:STUDY_SUMMARY                 	metabolomics analysis protocols commonly used for microbial metabolomics
ST:STUDY_SUMMARY                 	analysis in M. alpina and systematically optimised the metabolite extraction
ST:STUDY_SUMMARY                 	solvent.
ST:INSTITUTE                     	Jiangnan Unviersity
ST:DEPARTMENT                    	School of Food Science and Technology
ST:LABORATORY                    	State Key Laboratory of Food Science and Technology
ST:LAST_NAME                     	Hengqian
ST:FIRST_NAME                    	Lu
ST:ADDRESS                       	1800 Lihu Ave, Wuxi, Jiangsu 214122, P.R. China.
ST:EMAIL                         	hengqianlu@163.com
ST:PHONE                         	+86 15006176136
#SUBJECT
SU:SUBJECT_TYPE                  	Fungi
SU:SUBJECT_SPECIES               	Mortierella alpina
SU:TAXONOMY_ID                   	64518
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	SM1-1	Treatment:SM1	
SUBJECT_SAMPLE_FACTORS           	-	SM1-2	Treatment:SM1	
SUBJECT_SAMPLE_FACTORS           	-	SM1-3	Treatment:SM1	
SUBJECT_SAMPLE_FACTORS           	-	SM1-4	Treatment:SM1	
SUBJECT_SAMPLE_FACTORS           	-	SM1-5	Treatment:SM1	
SUBJECT_SAMPLE_FACTORS           	-	SM2-1	Treatment:SM2	
SUBJECT_SAMPLE_FACTORS           	-	SM2-2	Treatment:SM2	
SUBJECT_SAMPLE_FACTORS           	-	SM2-3	Treatment:SM2	
SUBJECT_SAMPLE_FACTORS           	-	SM2-4	Treatment:SM2	
SUBJECT_SAMPLE_FACTORS           	-	SM2-5	Treatment:SM2	
SUBJECT_SAMPLE_FACTORS           	-	SM3-1	Treatment:SM3	
SUBJECT_SAMPLE_FACTORS           	-	SM3-2	Treatment:SM3	
SUBJECT_SAMPLE_FACTORS           	-	SM3-3	Treatment:SM3	
SUBJECT_SAMPLE_FACTORS           	-	SM3-4	Treatment:SM3	
SUBJECT_SAMPLE_FACTORS           	-	SM3-5	Treatment:SM3	
SUBJECT_SAMPLE_FACTORS           	-	SM4-1	Treatment:SM4	
SUBJECT_SAMPLE_FACTORS           	-	SM4-2	Treatment:SM4	
SUBJECT_SAMPLE_FACTORS           	-	SM4-3	Treatment:SM4	
SUBJECT_SAMPLE_FACTORS           	-	SM4-4	Treatment:SM4	
SUBJECT_SAMPLE_FACTORS           	-	SM4-5	Treatment:SM4	
SUBJECT_SAMPLE_FACTORS           	-	SM5-1	Treatment:SM5	
SUBJECT_SAMPLE_FACTORS           	-	SM5-2	Treatment:SM5	
SUBJECT_SAMPLE_FACTORS           	-	SM5-3	Treatment:SM5	
SUBJECT_SAMPLE_FACTORS           	-	SM5-4	Treatment:SM5	
SUBJECT_SAMPLE_FACTORS           	-	SM5-5	Treatment:SM5	
#COLLECTION
CO:COLLECTION_SUMMARY            	Mycelia were collected by vacuum filtration at 120 h using a paper filter
CO:COLLECTION_SUMMARY            	(Whatman no. 1) and washed with 4°C 0.9% NaCl at room temperature, the sampling
CO:COLLECTION_SUMMARY            	time was less than 45s. After quick-freezing in liquid nitrogen, the frozen cell
CO:COLLECTION_SUMMARY            	pellets were further ground into powder (fresh biomass) and stored at -80°C for
CO:COLLECTION_SUMMARY            	further use.
CO:SAMPLE_TYPE                   	fungi
#TREATMENT
TR:TREATMENT_SUMMARY             	1.Sample preparation: Two forms of biomass, including fresh weight and
TR:TREATMENT_SUMMARY             	freeze-dried, have been used for the extraction of metabolites. Three forms of
TR:TREATMENT_SUMMARY             	quantified biomass, including fresh weight, freeze-dried and cell debris, have
TR:TREATMENT_SUMMARY             	been used for data normalisation. 2. We create a pooled culture and split to
TR:TREATMENT_SUMMARY             	produce identical samples for the different methods tested. Before extraction,
TR:TREATMENT_SUMMARY             	three ways(fresh sample,freeze-dried sample, freeze-dried sample(water added))
TR:TREATMENT_SUMMARY             	were adopted to prepare the metabolomics analytical sample.To test the effect of
TR:TREATMENT_SUMMARY             	the water contained in the fresh biomass on the extraction of metabolites from
TR:TREATMENT_SUMMARY             	M. alpina, we repeated the freeze-dried biomass with additional water added to
TR:TREATMENT_SUMMARY             	the account for the water content in fresh biomass. 2. Five solvent mixtures
TR:TREATMENT_SUMMARY             	(SM) were used for the extraction of the intracellular metabolites of M. alpina.
TR:TREATMENT_SUMMARY             	The five SM were: SM1, MTBE:methanol:water (20:6:5, vol:vol:vol) at -20°C; SM2,
TR:TREATMENT_SUMMARY             	methanol:acetonitrile:water (2:2:1, vol:vol:vol) at -20°C; SM3, methanol:water
TR:TREATMENT_SUMMARY             	(8:2, vol:vol) at -20°C; SM4, methanol:water (1:1, vol:vol); and SM5,
TR:TREATMENT_SUMMARY             	Ethanol:water (3:1, vol:vol) at -20°C. 3. The mycelia were harvested at 24h and
TR:TREATMENT_SUMMARY             	120h for metabolomics analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The obtained supernatants were vacuum dried at 30°C prior to derivatisation.
SP:SAMPLEPREP_SUMMARY            	The extraction solution served as a negative control to subtract from the
SP:SAMPLEPREP_SUMMARY            	background spectrum. The dried extract was derivatised. Briefly, the vacuum
SP:SAMPLEPREP_SUMMARY            	dried samples were resuspended in 100 μL of MeOX (10 mg/mL) in pyridine and
SP:SAMPLEPREP_SUMMARY            	incubated at 37°C for 90 min in a block heater. Then, 40 μL of MSTFA+1%TMCS
SP:SAMPLEPREP_SUMMARY            	was pipetted into each sample and incubated at 37°C for another 30 min. The
SP:SAMPLEPREP_SUMMARY            	resulting solution from each sample was collected and transferred into gas
SP:SAMPLEPREP_SUMMARY            	chromatography (GC) vials for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Thermo Trace 1310
CH:COLUMN_NAME                   	RTX-5MS column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo TSQ8000_evo
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The “raw” format files were converted to “abf ” format with the ABF
MS:MS_COMMENTS                   	converter. The MSDIAL3.40 equipped with DB_FiehnBinbase-FiehnRI database was
MS:MS_COMMENTS                   	used for peaks exaction, retention time adjustment, peak alignment,
MS:MS_COMMENTS                   	deconvolution analysis and identification.All metabolite annotations were
MS:MS_COMMENTS                   	checked again by using the the TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific, Waltham, MA, USA), Xcalibur 3.1 and NIST MS search.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Area
MS_METABOLITE_DATA_START
Samples	SM1-1	SM1-2	SM1-3	SM1-4	SM1-5	SM2-1	SM2-2	SM2-3	SM2-4	SM2-5	SM3-1	SM3-2	SM3-3	SM3-4	SM3-5	SM4-1	SM4-2	SM4-3	SM4-4	SM4-5	SM5-1	SM5-2	SM5-3	SM5-4	SM5-5
Factors	Treatment:SM1	Treatment:SM1	Treatment:SM1	Treatment:SM1	Treatment:SM1	Treatment:SM2	Treatment:SM2	Treatment:SM2	Treatment:SM2	Treatment:SM2	Treatment:SM3	Treatment:SM3	Treatment:SM3	Treatment:SM3	Treatment:SM3	Treatment:SM4	Treatment:SM4	Treatment:SM4	Treatment:SM4	Treatment:SM4	Treatment:SM5	Treatment:SM5	Treatment:SM5	Treatment:SM5	Treatment:SM5
Pyruvic acid	1380000.000	806000.000	739000.000	776000.000	1430000.000	1500000.000	1210000.000	1240000.000	1370000.000	626000.000	605000.000	1630000.000	1130000.000	551000.000	1770000.000	1970000.000	1620000.000	1330000.000	1610000.000	1810000.000	1550000.000	1500000.000	1320000.000	1300000.000	619000.000
L-Valine	95600.000	56100.000	64400.000	46100.000	83100.000	69800.000	83500.000	73200.000	96700.000	124000.000	78500.000	131000.000	105000.000	79700.000	95500.000	147000.000	152000.000	119000.000	171000.000	133000.000	75400.000	136000.000	90100.000	91500.000	61700.000
L-Alanine	5880000.000	9620000.000	7960000.000	8450000.000	7680000.000	5250000.000	4220000.000	9530000.000	4040000.000	1920000.000	4660000.000	3890000.000	5200000.000	8110000.000	9570000.000	9170000.000	7300000.000	6660000.000	2550000.000	6950000.000	6940000.000	1510000.000	8570000.000	7550000.000	10300000.000
Hydroxylamine	50300.000	49200.000	39100.000	55400.000	55700.000	63700.000	48700.000	46100.000	52000.000	36200.000	42800.000	58500.000	32300.000	40400.000	77300.000	59500.000	65500.000	61300.000	44300.000	65500.000	57500.000	19400.000	51000.000	68300.000	53600.000
Glycine	209000.000	297000.000	310000.000	253000.000	265000.000	182000.000	172000.000	407000.000	171000.000	85700.000	224000.000	152000.000	278000.000	336000.000	427000.000	527000.000	335000.000	242000.000	157000.000	286000.000	213000.000	94700.000	265000.000	256000.000	267000.000
L-Isoleucine	485000.000	337000.000	430000.000	285000.000	500000.000	268000.000	336000.000	358000.000	442000.000	485000.000	336000.000	573000.000	456000.000	418000.000	481000.000	799000.000	756000.000	679000.000	841000.000	602000.000	273000.000	582000.000	304000.000	378000.000	359000.000
Methanolphosphate	789000.000	460000.000	463000.000	425000.000	860000.000	103000.000	110000.000	137000.000	117000.000	174000.000	193000.000	199000.000	216000.000	233000.000	189000.000	1940000.000	1920000.000	379000.000	1990000.000	2160000.000	8180.000	9080.000	5720.000	9050.000	7110.000
L-Valine 2	986000.000	1100000.000	1280000.000	1200000.000	1340000.000	682000.000	647000.000	1360000.000	601000.000	197000.000	1040000.000	345000.000	852000.000	1230000.000	1240000.000	1370000.000	752000.000	1290000.000	329000.000	1320000.000	956000.000	205000.000	906000.000	1190000.000	1690000.000
Urea	24900.000	32900.000	24800.000	27600.000	29400.000	39600.000	1270.000	48500.000	33900.000	673.000	182.000	213.000	602.000	503.000	60200.000	584.000	561.000	469.000	473.000	523.000	50200.000	190.000	49500.000	76800.000	37900.000
L-Leucine	662000.000	813000.000	925000.000	940000.000	851000.000	297000.000	312000.000	515000.000	255000.000	128000.000	429000.000	214000.000	430000.000	565000.000	636000.000	901000.000	423000.000	880000.000	258000.000	888000.000	476000.000	114000.000	675000.000	561000.000	1070000.000
Ethanolamine	5100000.000	4740000.000	4960000.000	4800000.000	4990000.000	4890000.000	5230000.000	4810000.000	5060000.000	5070000.000	4900000.000	5070000.000	4950000.000	5790000.000	5270000.000	5110000.000	4850000.000	5480000.000	5130000.000	5360000.000	4700000.000	5140000.000	4850000.000	4720000.000	5310000.000
Phosphate	17000000.000	17800000.000	17200000.000	16700000.000	17600000.000	17500000.000	16200000.000	17100000.000	17900000.000	17500000.000	17300000.000	17700000.000	17300000.000	17100000.000	17700000.000	17500000.000	17600000.000	18200000.000	18000000.000	17700000.000	16600000.000	17200000.000	16800000.000	16500000.000	17900000.000
Succinic acid	685000.000	1220000.000	910000.000	729000.000	631000.000	714000.000	901000.000	1320000.000	925000.000	2360000.000	2050000.000	951000.000	1420000.000	2080000.000	885000.000	831000.000	1530000.000	1490000.000	1410000.000	1070000.000	697000.000	979000.000	989000.000	1120000.000	1640000.000
Glyceric acid	16500.000	8550.000	10400.000	7950.000	16500.000	7880.000	7460.000	9080.000	8540.000	8030.000	7500.000	11800.000	9900.000	7640.000	10300.000	13700.000	11800.000	10500.000	12000.000	12100.000	9840.000	10800.000	9320.000	10300.000	9300.000
Uracil	347000.000	285000.000	287000.000	235000.000	389000.000	289000.000	296000.000	319000.000	317000.000	213000.000	264000.000	472000.000	371000.000	258000.000	470000.000	550000.000	397000.000	479000.000	394000.000	491000.000	459000.000	339000.000	461000.000	458000.000	400000.000
Fumaric acid	639000.000	579000.000	475000.000	403000.000	700000.000	403000.000	429000.000	552000.000	475000.000	518000.000	512000.000	661000.000	695000.000	524000.000	598000.000	1140000.000	1560000.000	905000.000	1550000.000	1230000.000	447000.000	577000.000	499000.000	537000.000	395000.000
L-Alanine 2	75500.000	52800.000	87400.000	56300.000	102000.000	762000.000	507000.000	295000.000	1080000.000	1070000.000	1280000.000	1370000.000	862000.000	439000.000	368000.000	412000.000	620000.000	250000.000	1330000.000	1010000.000	539000.000	2490000.000	355000.000	506000.000	158000.000
L-Serine	483000.000	797000.000	670000.000	713000.000	572000.000	294000.000	284000.000	463000.000	250000.000	105000.000	616000.000	394000.000	447000.000	662000.000	647000.000	853000.000	503000.000	754000.000	119000.000	857000.000	541000.000	55700.000	698000.000	599000.000	972000.000
L-Threonine	193000.000	253000.000	261000.000	263000.000	236000.000	134000.000	127000.000	197000.000	120000.000	62700.000	242000.000	220000.000	188000.000	256000.000	257000.000	315000.000	277000.000	286000.000	60700.000	304000.000	223000.000	29800.000	316000.000	252000.000	352000.000
Hydrocinnamic acid	139000.000	82000.000	117000.000	68200.000	161000.000	58600.000	74900.000	88700.000	84800.000	115000.000	112000.000	72900.000	138000.000	101000.000	133000.000	300000.000	134000.000	201000.000	328000.000	236000.000	86800.000	208000.000	38500.000	120000.000	89900.000
Glutaric acid	9540.000	11900.000	9810.000	65900.000	7590.000	11900.000	29600.000	12100.000	11900.000	20800.000	22400.000	9530.000	13000.000	19300.000	42400.000	9250.000	7700.000	9210.000	18800.000	23000.000	13300.000	18100.000	12000.000	34700.000	15700.000
Aspartate	139000.000	87800.000	151000.000	90100.000	144000.000	86600.000	110000.000	119000.000	124000.000	312000.000	334000.000	59800.000	126000.000	226000.000	115000.000	261000.000	156000.000	180000.000	294000.000	252000.000	81800.000	166000.000	44100.000	85000.000	59400.000
Beta alanine	229000.000	260000.000	208000.000	195000.000	270000.000	242000.000	174000.000	272000.000	208000.000	299000.000	320000.000	390000.000	250000.000	309000.000	294000.000	321000.000	404000.000	296000.000	346000.000	369000.000	321000.000	244000.000	340000.000	335000.000	336000.000
Malate	7240.000	5950.000	3520.000	2760.000	4470.000	6430.000	9130.000	7160.000	11300.000	24600.000	11300.000	15000.000	20500.000	6890.000	7660.000	10200.000	13700.000	5960.000	23200.000	14500.000	7430.000	18600.000	7380.000	6150.000	7260.000
L-Methionine	199000.000	265000.000	225000.000	197000.000	236000.000	77800.000	69100.000	122000.000	62200.000	159000.000	138000.000	339000.000	113000.000	169000.000	168000.000	332000.000	520000.000	276000.000	260000.000	316000.000	145000.000	65200.000	290000.000	172000.000	257000.000
L-5-Oxoproline	2700000.000	2010000.000	1930000.000	910000.000	1610000.000	1890000.000	1850000.000	2080000.000	2380000.000	3950000.000	3740000.000	3950000.000	3550000.000	2320000.000	2420000.000	2850000.000	3600000.000	3060000.000	4960000.000	3360000.000	1950000.000	5540000.000	1910000.000	1910000.000	2130000.000
Aspartic acid	116000.000	208000.000	188000.000	162000.000	157000.000	61900.000	45500.000	95200.000	40700.000	306000.000	290000.000	176000.000	63400.000	269000.000	100000.000	208000.000	446000.000	159000.000	201000.000	264000.000	94800.000	30700.000	196000.000	84400.000	122000.000
4-Aminobutyric acid	1770000.000	2620000.000	2060000.000	1820000.000	2530000.000	0.000	2760000.000	1220000.000	3250000.000	1720000.000	1430000.000	2780000.000	2590000.000	1920000.000	1330000.000	1920000.000	2250000.000	2920000.000	2200000.000	1860000.000	1350000.000	2300000.000	1690000.000	1910000.000	3880000.000
Glutamate	1460000.000	2620000.000	2060000.000	1820000.000	2540000.000	1740000.000	2760000.000	1870000.000	3240000.000	1720000.000	1980000.000	2780000.000	2590000.000	1660000.000	2090000.000	1970000.000	2250000.000	14400.000	1860000.000	1280000.000	1350000.000	2300000.000	1690000.000	1690000.000	3880000.000
L-Cysteine	111000.000	246000.000	139000.000	217000.000	197000.000	127000.000	70800.000	207000.000	46200.000	388000.000	160000.000	668000.000	105000.000	206000.000	207000.000	227000.000	752000.000	202000.000	459000.000	292000.000	193000.000	92800.000	709000.000	184000.000	318000.000
Alpha-ketoglutarate	429000.000	201000.000	195000.000	175000.000	446000.000	523000.000	497000.000	512000.000	577000.000	665000.000	344000.000	641000.000	445000.000	186000.000	534000.000	644000.000	582000.000	341000.000	697000.000	594000.000	518000.000	703000.000	484000.000	466000.000	236000.000
L-Ornithine	10800.000	700000.000	194000.000	768000.000	65500.000	8650.000	9270.000	37400.000	4450.000	269000.000	332000.000	1060000.000	60200.000	500000.000	292000.000	435000.000	1200000.000	265000.000	480000.000	994000.000	244000.000	34600.000	971000.000	348000.000	753000.000
Phenylalanine	196000.000	243000.000	224000.000	217000.000	268000.000	58900.000	53100.000	83600.000	38000.000	142000.000	106000.000	189000.000	85600.000	137000.000	115000.000	220000.000	301000.000	229000.000	229000.000	237000.000	101000.000	79600.000	169000.000	121000.000	227000.000
L-Glutamic acid	4140000.000	4780000.000	3990000.000	3840000.000	4560000.000	4060000.000	3010000.000	5280000.000	2560000.000	6030000.000	5470000.000	6220000.000	4590000.000	5760000.000	5440000.000	6080000.000	6850000.000	4840000.000	6400000.000	6550000.000	5020000.000	4150000.000	6090000.000	5120000.000	4750000.000
Tartaric acid	1030.000	4510.000	4490.000	1850.000	3610.000	2890.000	2390.000	619.000	1470.000	3680.000	2720.000	4570.000	2760.000	3430.000	6020.000	4320.000	2410.000	4920.000	3450.000	1620.000	335.000	802.000	3380.000	2480.000	82.900
Asparagine	120000.000	241000.000	194000.000	235000.000	200000.000	101000.000	50100.000	263000.000	5520.000	250000.000	352000.000	451000.000	213000.000	399000.000	457000.000	626000.000	603000.000	284000.000	395000.000	610000.000	353000.000	136000.000	450000.000	437000.000	362000.000
Ribose	128000.000	55200.000	88100.000	62500.000	136000.000	47100.000	47500.000	53500.000	53200.000	45800.000	43400.000	61000.000	49500.000	39100.000	57800.000	76800.000	76800.000	44900.000	83700.000	75100.000	58600.000	71400.000	57000.000	59500.000	46100.000
Alpha-aminoadipic acid	115000.000	163000.000	130000.000	117000.000	135000.000	130000.000	79700.000	214000.000	51600.000	270000.000	284000.000	310000.000	216000.000	289000.000	274000.000	296000.000	296000.000	186000.000	260000.000	299000.000	224000.000	175000.000	255000.000	264000.000	205000.000
Arabitol	131000.000	124000.000	111000.000	94900.000	142000.000	154000.000	152000.000	198000.000	180000.000	220000.000	222000.000	218000.000	209000.000	184000.000	195000.000	211000.000	218000.000	165000.000	220000.000	211000.000	186000.000	234000.000	188000.000	209000.000	175000.000
Putrescine	256000.000	413000.000	305000.000	297000.000	369000.000	81800.000	48500.000	99600.000	84200.000	152000.000	280000.000	230000.000	157000.000	259000.000	176000.000	226000.000	197000.000	277000.000	293000.000	261000.000	167000.000	175000.000	160000.000	225000.000	215000.000
Glycerol-alpha-phosphate	2130000.000	2390000.000	2090000.000	2000000.000	2180000.000	2600000.000	1680000.000	2810000.000	1750000.000	2500000.000	3360000.000	3540000.000	2020000.000	2760000.000	2450000.000	2200000.000	2640000.000	2580000.000	2130000.000	57700.000	3260000.000	1930000.000	2910000.000	3430000.000	3600000.000
Glucose-1-phosphate	71900.000	80600.000	113000.000	78200.000	133000.000	409000.000	344000.000	567000.000	509000.000	573000.000	664000.000	608000.000	483000.000	608000.000	673000.000	194000.000	180000.000	275000.000	205000.000	196000.000	360000.000	527000.000	388000.000	318000.000	556000.000
Phosphoethanolamine	362000.000	437000.000	363000.000	370000.000	379000.000	118000.000	102000.000	148000.000	91800.000	174000.000	262000.000	274000.000	183000.000	209000.000	220000.000	452000.000	438000.000	195000.000	429000.000	487000.000	381000.000	314000.000	350000.000	410000.000	291000.000
L-Ornithine 2	453000.000	919000.000	551000.000	684000.000	674000.000	223000.000	116000.000	320000.000	66700.000	221000.000	663000.000	531000.000	363000.000	619000.000	512000.000	783000.000	782000.000	662000.000	629000.000	1160000.000	518000.000	184000.000	445000.000	621000.000	662000.000
3-Phosphoglycerate	117000.000	69700.000	80700.000	46300.000	117000.000	25700.000	21700.000	28300.000	21400.000	22800.000	29500.000	49900.000	42400.000	24300.000	45900.000	61200.000	12400.000	26300.000	19900.000	32500.000	28000.000	32000.000	25800.000	25000.000	17000.000
L-Citrulline	170000.000	513000.000	406000.000	497000.000	212000.000	115000.000	91200.000	350000.000	16400.000	276000.000	641000.000	698000.000	313000.000	759000.000	828000.000	1030000.000	904000.000	472000.000	457000.000	892000.000	481000.000	105000.000	657000.000	689000.000	520000.000
Citric acid	917000.000	1120000.000	870000.000	834000.000	1050000.000	393000.000	388000.000	504000.000	448000.000	729000.000	1180000.000	797000.000	804000.000	948000.000	713000.000	1580000.000	1910000.000	1630000.000	1920000.000	1900000.000	459000.000	599000.000	506000.000	470000.000	486000.000
Adenine	498000.000	740000.000	561000.000	452000.000	530000.000	100000.000	83800.000	184000.000	12800.000	244000.000	358000.000	342000.000	208000.000	319000.000	318000.000	799000.000	796000.000	568000.000	676000.000	920000.000	322000.000	200000.000	328000.000	442000.000	280000.000
Glucose	4450000.000	4470000.000	4350000.000	4530000.000	4570000.000	4400000.000	4340000.000	4310000.000	4510000.000	4360000.000	4350000.000	4370000.000	4310000.000	4260000.000	4380000.000	4280000.000	4340000.000	4610000.000	4520000.000	4360000.000	4140000.000	4460000.000	4320000.000	4200000.000	4610000.000
L-Lysine	5190000.000	6610000.000	5460000.000	5170000.000	5200000.000	3350000.000	2730000.000	3990000.000	1880000.000	4600000.000	6640000.000	6400000.000	5540000.000	6240000.000	6060000.000	7100000.000	7010000.000	6540000.000	7210000.000	7290000.000	4560000.000	3960000.000	4780000.000	5340000.000	5130000.000
Tyrosine	410000.000	495000.000	540000.000	432000.000	405000.000	187000.000	140000.000	314000.000	68400.000	448000.000	517000.000	493000.000	331000.000	554000.000	427000.000	604000.000	609000.000	460000.000	534000.000	630000.000	375000.000	250000.000	363000.000	416000.000	489000.000
Pantothenic acid	50000.000	47400.000	43700.000	35300.000	57600.000	66300.000	60800.000	78100.000	73700.000	89100.000	92100.000	94400.000	83500.000	78200.000	82500.000	83700.000	88200.000	73200.000	92600.000	88100.000	72300.000	99300.000	72900.000	84600.000	67400.000
Gluconic acid	1690.000	1160.000	1260.000	1190.000	1960.000	1960.000	1760.000	2280.000	2110.000	2710.000	2220.000	2240.000	2430.000	1750.000	1950.000	2430.000	2440.000	1860.000	3300.000	2540.000	2000.000	2530.000	1620.000	1940.000	1680.000
Palmitic acid	1270000.000	918000.000	1000000.000	934000.000	1090000.000	596000.000	483000.000	673000.000	719000.000	635000.000	655000.000	644000.000	589000.000	459000.000	515000.000	390000.000	397000.000	631000.000	407000.000	407000.000	564000.000	717000.000	523000.000	649000.000	720000.000
N-acetylgalactosamine	25700.000	20900.000	23500.000	26400.000	45800.000	30300.000	30000.000	39300.000	38300.000	32500.000	33400.000	50900.000	37700.000	29200.000	43700.000	37200.000	35400.000	30900.000	34900.000	39400.000	42900.000	46400.000	35500.000	45200.000	43100.000
Myo-inositol	222000.000	268000.000	158000.000	183000.000	277000.000	189000.000	167000.000	211000.000	226000.000	244000.000	262000.000	278000.000	241000.000	212000.000	225000.000	529000.000	550000.000	261000.000	593000.000	557000.000	219000.000	284000.000	187000.000	227000.000	178000.000
Ribose-5-phosphate	13400.000	11200.000	9550.000	10100.000	17000.000	16400.000	17500.000	27100.000	16300.000	35800.000	34500.000	35700.000	32000.000	29000.000	28200.000	36100.000	40100.000	15900.000	56200.000	30700.000	18900.000	17400.000	18600.000	18900.000	10200.000
Ribulose-5-phosphate	14100.000	9940.000	7000.000	9830.000	18000.000	22300.000	22700.000	32200.000	21600.000	33800.000	30800.000	45700.000	42800.000	28100.000	35300.000	45300.000	54600.000	30300.000	70900.000	39100.000	23900.000	31300.000	20600.000	19200.000	8410.000
Glutathione	29200.000	17500.000	25200.000	11400.000	33200.000	52800.000	41800.000	33500.000	32700.000	187000.000	93100.000	80500.000	83000.000	16900.000	43100.000	37700.000	26700.000	85300.000	128000.000	43900.000	26400.000	236000.000	27200.000	13900.000	41100.000
Linoleic acid	11300.000	12100.000	11600.000	12200.000	20100.000	12300.000	14100.000	15400.000	12700.000	14200.000	7600.000	10900.000	11300.000	8900.000	9940.000	1380.000	3200.000	6130.000	3960.000	4210.000	10800.000	18600.000	13400.000	14700.000	9460.000
Spermidine	4810.000	4020.000	4680.000	3730.000	9950.000	1310.000	1340.000	1960.000	311.000	2850.000	5740.000	6220.000	4190.000	5000.000	5720.000	2260.000	1890.000	2660.000	2390.000	2030.000	1020.000	3040.000	908.000	1240.000	966.000
Oleic acid	607000.000	537000.000	521000.000	543000.000	824000.000	501000.000	468000.000	482000.000	514000.000	529000.000	313000.000	378000.000	386000.000	308000.000	309000.000	66200.000	87000.000	307000.000	117000.000	138000.000	417000.000	647000.000	488000.000	512000.000	453000.000
Tryptophan	41700.000	102000.000	183000.000	153000.000	7900.000	12000.000	11200.000	272000.000	1180.000	255000.000	1680000.000	2110000.000	229000.000	1370000.000	1670000.000	238000.000	283000.000	90600.000	146000.000	192000.000	751000.000	25200.000	1090000.000	1090000.000	347000.000
Stearic acid	14700.000	31900.000	42400.000	29400.000	28300.000	20900.000	17400.000	12400.000	27300.000	27800.000	32600.000	23300.000	18300.000	24600.000	26000.000	14900.000	14100.000	21500.000	18100.000	15200.000	29800.000	29800.000	31100.000	35600.000	42900.000
Fructose-6-phosphate	356000.000	334000.000	195000.000	317000.000	656000.000	82700.000	81300.000	113000.000	68400.000	116000.000	154000.000	242000.000	216000.000	159000.000	179000.000	1270000.000	1380000.000	474000.000	1620000.000	1160000.000	118000.000	162000.000	108000.000	123000.000	75700.000
Glucose-6-phosphate	841000.000	928000.000	865000.000	1050000.000	1290000.000	197000.000	201000.000	282000.000	170000.000	271000.000	281000.000	501000.000	421000.000	328000.000	384000.000	1840000.000	2050000.000	1430000.000	2380000.000	1800000.000	256000.000	338000.000	241000.000	256000.000	165000.000
Inositol-4-monophosphate	1150000.000	1110000.000	991000.000	880000.000	1090000.000	458000.000	407000.000	540000.000	374000.000	707000.000	804000.000	832000.000	579000.000	555000.000	594000.000	353000.000	359000.000	189000.000	405000.000	418000.000	1480000.000	1750000.000	1430000.000	1520000.000	1010000.000
Uridine	1030000.000	1160000.000	28600.000	642000.000	1330000.000	647000.000	720000.000	807000.000	916000.000	608000.000	416000.000	718000.000	750000.000	353000.000	673000.000	969000.000	688000.000	818000.000	989000.000	669000.000	557000.000	925000.000	537000.000	473000.000	354000.000
1-Monopalmitin	56600.000	62600.000	67200.000	65700.000	115000.000	83400.000	87300.000	89100.000	105000.000	87900.000	52500.000	52900.000	61300.000	47100.000	50900.000	29500.000	35300.000	49200.000	42000.000	36200.000	60900.000	97900.000	60700.000	60000.000	57700.000
Adenosine	2380000.000	2420000.000	2320000.000	2210000.000	2100000.000	2310000.000	2380000.000	3000000.000	976000.000	3020000.000	3100000.000	3660000.000	3050000.000	2940000.000	3390000.000	3420000.000	3480000.000	3360000.000	3490000.000	3440000.000	3200000.000	3250000.000	3440000.000	3430000.000	3360000.000
Trehalose	58300.000	59000.000	50400.000	46200.000	62300.000	66900.000	64100.000	76000.000	73500.000	87600.000	82700.000	92200.000	77900.000	76000.000	79100.000	78000.000	83600.000	75300.000	88200.000	87200.000	77700.000	87500.000	78100.000	77500.000	69400.000
1-Monoolein	152000.000	146000.000	148000.000	140000.000	1130000.000	642000.000	658000.000	695000.000	1230000.000	195000.000	57000.000	60500.000	183000.000	72900.000	78600.000	4000.000	20200.000	125000.000	43100.000	40600.000	125000.000	198000.000	132000.000	119000.000	100000.000
Lanosterol	442000.000	437000.000	350000.000	350000.000	385000.000	91100.000	102000.000	116000.000	104000.000	137000.000	79000.000	81900.000	66400.000	69700.000	69800.000	7260.000	6470.000	7240.000	7070.000	8410.000	269000.000	334000.000	290000.000	296000.000	223000.000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB ID	KEGG ID
Pyruvic acid	HMDB0000243	C00022
L-Valine	HMDB0000883	C00183
L-Alanine	HMDB0000161	C00041
Hydroxylamine	HMDB0003338	C00192
Glycine	HMDB0000123	C00037
L-Isoleucine	HMDB0000172	C00407
Methanolphosphate	NA	NA
L-Valine 2	NA	NA
Urea	HMDB0000294	C00086
L-Leucine	HMDB0000687	C00123
Ethanolamine	HMDB0000149	C00189
Phosphate	HMDB0001429	C00009
Succinic acid	HMDB0000254	C00042
Glyceric acid	HMDB0000139	C00258
Uracil	HMDB0000300	C00106
Fumaric acid	HMDB0000134	C00122
L-Alanine 2	NA	NA
L-Serine	HMDB0000187	C00065
L-Threonine	HMDB0000167	C00188
Hydrocinnamic acid	HMDB0000764	C05629
Glutaric acid	HMDB0000661	C00489
Aspartate	HMDB0000191	C00049
Beta alanine	HMDB0000056	C00099
Malate	HMDB0000156	C00149
L-Methionine	HMDB0000696	C00073
L-5-Oxoproline	HMDB0000267	C01879
Aspartic acid	HMDB0000191	C00049
4-Aminobutyric acid	HMDB0000112	C00334
Glutamate	HMDB0000148	C00025
L-Cysteine	HMDB0000574	C00097
Alpha-ketoglutarate	HMDB0000208	C00026
L-Ornithine	HMDB0000214	C00077
Phenylalanine	HMDB0000159	C00079
L-Glutamic acid	HMDB0000148	C00025
Tartaric acid	NA	NA
Asparagine	HMDB0000168	C00152
Ribose	HMDB0000283	C00121
Alpha-aminoadipic acid	HMDB0000510	C00956
Arabitol	HMDB0000568	C01904
Putrescine	HMDB0001414	C00134
Glycerol-alpha-phosphate	NA	NA
Glucose-1-phosphate	HMDB0001586	C00103
Phosphoethanolamine	HMDB0000224	C00346
L-Ornithine 2	HMDB0000214	C00077
3-Phosphoglycerate	HMDB0000807	C00597
L-Citrulline	HMDB0000904	C00327
Citric acid	HMDB0000094	C00158
Adenine	HMDB0000034	C00147
Glucose	HMDB0000122	C00031
L-Lysine	HMDB0000182	C00047
Tyrosine	HMDB0000158	C00082
Pantothenic acid	HMDB0000210	C00864
Gluconic acid	HMDB0000625	C00257
Palmitic acid	HMDB0000220	C00249
N-acetylgalactosamine	HMDB0000212	C01074
Myo-inositol	HMDB0000211	C00137
Ribose-5-phosphate	HMDB0001548	C00117
Ribulose-5-phosphate	HMDB0001548	C00117
Glutathione	HMDB0000125	C00051
Linoleic acid	HMDB0000673	C01595
Spermidine	HMDB0001257	C00315
Oleic acid	HMDB0000207	C00712
Tryptophan	HMDB0000929	C00078
Stearic acid	HMDB0000827	C01530
Fructose-6-phosphate	HMDB0000124	C00085
Glucose-6-phosphate	HMDB0001401	C00668
Inositol-4-monophosphate	NA	NA
Uridine	HMDB0000296	C00299
1-Monopalmitin	HMDB0011564
Adenosine	HMDB0000050	C00212
Trehalose	HMDB0000975	C01083
1-Monoolein	HMDB0011567
Lanosterol	HMDB0001251	C01724
METABOLITES_END
#END