#METABOLOMICS WORKBENCH michaelsa93_20160516_140733_mwtab.txt DATATRACK_ID:633
VERSION             	1
CREATED_ON             	November 16, 2016, 9:24 am
#PROJECT
PR:PROJECT_TITLE                 	Impact of glucose on the central metabolome of C. minutissima
PR:PROJECT_SUMMARY               	Axenic Chlorella minutissima (UTEX 2341) was grown under mixotrophic and
PR:PROJECT_SUMMARY               	autotrophic conditions to compare metabolome differences. The purpose of this
PR:PROJECT_SUMMARY               	study was to understand how glucose impacted the central metabolome of C.
PR:PROJECT_SUMMARY               	minutissima.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
#STUDY
ST:STUDY_TITLE                   	Impact of glucose on the central metabolome of C. minutissima
ST:STUDY_SUMMARY                 	Axenic Chlorella minutissima (UTEX 2341) was grown under mixotrophic and
ST:STUDY_SUMMARY                 	autotrophic conditions to compare metabolome differences. The purpose of this
ST:STUDY_SUMMARY                 	study was to understand how glucose impacted the central metabolome of C.
ST:STUDY_SUMMARY                 	minutissima.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
#SUBJECT
SU:SUBJECT_TYPE                  	Cells
SU:SUBJECT_SPECIES               	Chlorella minutissima
SU:TAXONOMY_ID                   	3081
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	BH1	140529bmssa01_1	Glucose conc:10 g/L	Sample day=1; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH2	140529bmssa02_1	Glucose conc:10 g/L	Sample day=1; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH3	140529bmssa03_1	Glucose conc:10 g/L	Sample day=1; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH5	140529bmssa04_1	Glucose conc:10 g/L	Sample day=1; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH6	140529bmssa05_1	Glucose conc:10 g/L	Sample day=1; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH7	140529bmssa06_1	Glucose conc:0 g/L	Sample day=1; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH8	140529bmssa07_1	Glucose conc:0 g/L	Sample day=1; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH9	140529bmssa08_1	Glucose conc:0 g/L	Sample day=1; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH10	140529bmssa09_1	Glucose conc:0 g/L	Sample day=1; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH11	140529bmssa10_1	Glucose conc:0 g/L	Sample day=1; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH12	140529bmssa11_1	Glucose conc:0 g/L	Sample day=1; Culture #=12
SUBJECT_SAMPLE_FACTORS           	BH13	140529bmssa12_1	Glucose conc:10 g/L	Sample day=2; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH14	140529bmssa13_1	Glucose conc:10 g/L	Sample day=2; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH15	140529bmssa14_1	Glucose conc:10 g/L	Sample day=2; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH16	140529bmssa15_1	Glucose conc:10 g/L	Sample day=2; Culture #=4
SUBJECT_SAMPLE_FACTORS           	BH17	140529bmssa16_1	Glucose conc:10 g/L	Sample day=2; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH18	140529bmssa17_1	Glucose conc:10 g/L	Sample day=2; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH19	140529bmssa18_1	Glucose conc:0 g/L	Sample day=2; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH20	140529bmssa19_1	Glucose conc:0 g/L	Sample day=2; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH21	140529bmssa20_1	Glucose conc:0 g/L	Sample day=2; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH22	140529bmssa21_1	Glucose conc:0 g/L	Sample day=2; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH23	140529bmssa22_1	Glucose conc:0 g/L	Sample day=2; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH24	140529bmssa23_1	Glucose conc:0 g/L	Sample day=2; Culture #=12
SUBJECT_SAMPLE_FACTORS           	BH25	140529bmssa24_1	Glucose conc:10 g/L	Sample day=3; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH26	140529bmssa25_1	Glucose conc:10 g/L	Sample day=3; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH27	140529bmssa26_1	Glucose conc:10 g/L	Sample day=3; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH28	140529bmssa27_1	Glucose conc:10 g/L	Sample day=3; Culture #=4
SUBJECT_SAMPLE_FACTORS           	BH29	140529bmssa28_1	Glucose conc:10 g/L	Sample day=3; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH30	140529bmssa29_1	Glucose conc:10 g/L	Sample day=3; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH31	140529bmssa30_1	Glucose conc:0 g/L	Sample day=3; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH32	140529bmssa31_1	Glucose conc:0 g/L	Sample day=3; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH33	140529bmssa33_1	Glucose conc:0 g/L	Sample day=3; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH34	140529bmssa34_1	Glucose conc:0 g/L	Sample day=3; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH35	140529bmssa35_1	Glucose conc:0 g/L	Sample day=3; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH36	140529bmssa36_1	Glucose conc:0 g/L	Sample day=3; Culture #=12
SUBJECT_SAMPLE_FACTORS           	BH37	140529bmssa37_1	Glucose conc:10 g/L	Sample day=4; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH38	140529bmssa39_1	Glucose conc:10 g/L	Sample day=4; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH39	140529bmssa40_1	Glucose conc:10 g/L	Sample day=4; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH40	140529bmssa41_1	Glucose conc:10 g/L	Sample day=4; Culture #=4
SUBJECT_SAMPLE_FACTORS           	BH41	140529bmssa42_1	Glucose conc:10 g/L	Sample day=4; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH42	140529bmssa43_1	Glucose conc:10 g/L	Sample day=4; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH43	140529bmssa44_1	Glucose conc:0 g/L	Sample day=4; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH44	140529bmssa45_1	Glucose conc:0 g/L	Sample day=4; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH45	140529bmssa46_1	Glucose conc:0 g/L	Sample day=4; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH46	140529bmssa47_1	Glucose conc:0 g/L	Sample day=4; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH47	140529bmssa48_1	Glucose conc:0 g/L	Sample day=4; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH48	140529bmssa49_1	Glucose conc:0 g/L	Sample day=4; Culture #=12
SUBJECT_SAMPLE_FACTORS           	BH49	140529bmssa50_1	Glucose conc:10 g/L	Sample day=5; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH50	140530bmssa01_1	Glucose conc:10 g/L	Sample day=5; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH51	140530bmssa02_1	Glucose conc:10 g/L	Sample day=5; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH52	140530bmssa04_1	Glucose conc:10 g/L	Sample day=5; Culture #=4
SUBJECT_SAMPLE_FACTORS           	BH53	140530bmssa05_1	Glucose conc:10 g/L	Sample day=5; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH54	140530bmssa06_1	Glucose conc:10 g/L	Sample day=5; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH55	140530bmssa07_1	Glucose conc:0 g/L	Sample day=5; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH56	140530bmssa08_1	Glucose conc:0 g/L	Sample day=5; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH57	140530bmssa09_1	Glucose conc:0 g/L	Sample day=5; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH58	140530bmssa10_1	Glucose conc:0 g/L	Sample day=5; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH59	140530bmssa11_1	Glucose conc:0 g/L	Sample day=5; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH60	140530bmssa12_1	Glucose conc:0 g/L	Sample day=5; Culture #=12
SUBJECT_SAMPLE_FACTORS           	BH61	140530bmssa13_1	Glucose conc:10 g/L	Sample day=6; Culture #=1
SUBJECT_SAMPLE_FACTORS           	BH62	140530bmssa14_1	Glucose conc:10 g/L	Sample day=6; Culture #=2
SUBJECT_SAMPLE_FACTORS           	BH63	140530bmssa15_1	Glucose conc:10 g/L	Sample day=6; Culture #=3
SUBJECT_SAMPLE_FACTORS           	BH64	140530bmssa16_1	Glucose conc:10 g/L	Sample day=6; Culture #=4
SUBJECT_SAMPLE_FACTORS           	BH65	140530bmssa17_1	Glucose conc:10 g/L	Sample day=6; Culture #=5
SUBJECT_SAMPLE_FACTORS           	BH66	140530bmssa18_1	Glucose conc:10 g/L	Sample day=6; Culture #=6
SUBJECT_SAMPLE_FACTORS           	BH67	140530bmssa19_1	Glucose conc:0 g/L	Sample day=6; Culture #=7
SUBJECT_SAMPLE_FACTORS           	BH68	140530bmssa20_1	Glucose conc:0 g/L	Sample day=6; Culture #=8
SUBJECT_SAMPLE_FACTORS           	BH69	140530bmssa21_1	Glucose conc:0 g/L	Sample day=6; Culture #=9
SUBJECT_SAMPLE_FACTORS           	BH70	140530bmssa22_1	Glucose conc:0 g/L	Sample day=6; Culture #=10
SUBJECT_SAMPLE_FACTORS           	BH71	140530bmssa23_1	Glucose conc:0 g/L	Sample day=6; Culture #=11
SUBJECT_SAMPLE_FACTORS           	BH72	140530bmssa24_1	Glucose conc:0 g/L	Sample day=6; Culture #=12
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were collected daily from each culture over 5 days (starting at day = 0)
CO:SAMPLE_TYPE                   	Cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cultures #1-6 were supplied with 10 g/L glucose, cultures #7-12 were not
TR:TREATMENT_SUMMARY             	supplied with glucose (autotrophic)
TR:TREATMENT_PROTOCOL_FILENAME   	Objective_2_Exp_6_Mixo_Metabolomics.xlsx
TR:TREATMENT_PROTOCOL_COMMENTS   	Cultures were grown with 125 ml/min air, 10,000 lux illumination
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Quenching 1. Add 5mL of quenching solvent to each 15mL tube, and let sit for at
SP:SAMPLEPREP_SUMMARY            	least 30 minutes in ice bath to get to temperature. 2. Add 1mL of cell culture
SP:SAMPLEPREP_SUMMARY            	(OD600=1.5) to tube, cap, and gently invert several times. 3. Centrifuge 1,000xg
SP:SAMPLEPREP_SUMMARY            	for 5 minutes. 4. Remove supernatant, and store supernatant and cell pellet in
SP:SAMPLEPREP_SUMMARY            	-80C until further use. Extraction 1. Add 0.5mL of extraction solvent to tube,
SP:SAMPLEPREP_SUMMARY            	gently pipet to remove all cells, transfer cells to 2mL eppendorf tube. Repeat
SP:SAMPLEPREP_SUMMARY            	for a total of 1mL extraction solvent + cells in 2mL eppendorf tube. 2. Add 2
SP:SAMPLEPREP_SUMMARY            	small stainless steel grinding beads to eppendorf tube 3. Use the GenoGrinder to
SP:SAMPLEPREP_SUMMARY            	grind for 3 minutes at 1,250 rpm. 4. Centrifuge at 14,000xg for 5 minutes. 5.
SP:SAMPLEPREP_SUMMARY            	Transfer supernatant to a fresh 2mL eppendorf tube. 6. Add 1mL of extraction
SP:SAMPLEPREP_SUMMARY            	solvent to tube containing cell pellet + beads, and repeat steps 3 and 4. 7.
SP:SAMPLEPREP_SUMMARY            	Collect supernatant, and combine with supernatant collected in step 5. Total
SP:SAMPLEPREP_SUMMARY            	volume of extracted sample will be approximately 2mL. 8. Dry down 50uL of
SP:SAMPLEPREP_SUMMARY            	extracted sample in 1.5mL eppendorf tube for GC-TOF analysis. 9. Store backups
SP:SAMPLEPREP_SUMMARY            	in -20 or -80C. -20°C bath 5mL quenching solvent 1mL cells+broth
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Extraction_of_Yeast_Cells.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50-330C
CH:METHODS_FILENAME              	Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf
CH:COLUMN_PRESSURE               	7.7 PSI
CH:INJECTION_TEMPERATURE         	50 C ramped to 250 C by 12 C/s
CH:SAMPLE_INJECTION              	0.5 uL
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	230C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:DETECTOR_TYPE                 	TOF
AN:SOFTWARE_VERSION              	ChromaTOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Varian 210-MS GC Ion Trap
MS:INSTRUMENT_TYPE               	GC Ion Trap
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250 C
MS:IONIZATION_ENERGY             	70 eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250 C
MS:SCAN_RANGE_MOVERZ             	85-500 Da
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	85-500 Da
MS:SKIMMER_VOLTAGE               	1850 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	140529bmssa39_1	140529bmssa47_1	140529bmssa27_1	140530bmssa18_1	140529bmssa14_1	140529bmssa29_1	140530bmssa01_1	140530bmssa05_1	140529bmssa20_1	140530bmssa04_1	140529bmssa17_1	140530bmssa20_1	140530bmssa07_1	140529bmssa09_1	140530bmssa11_1	140529bmssa11_1	140529bmssa40_1	140529bmssa04_1	140529bmssa10_1	140529bmssa03_1	140529bmssa50_1	140529bmssa15_1	140529bmssa41_1	140530bmssa09_1	140530bmssa17_1	140529bmssa07_1	140529bmssa48_1	140529bmssa12_1	140529bmssa21_1	140529bmssa43_1	140529bmssa36_1	140529bmssa13_1	140529bmssa18_1	140529bmssa28_1	140530bmssa24_1	140530bmssa12_1	140529bmssa34_1	140529bmssa02_1	140529bmssa01_1	140529bmssa30_1	140529bmssa22_1	140529bmssa31_1	140530bmssa13_1	140530bmssa23_1	140529bmssa25_1	140529bmssa46_1	140530bmssa02_1	140529bmssa05_1	140529bmssa23_1	140529bmssa08_1	140530bmssa21_1	140529bmssa26_1	140529bmssa44_1	140529bmssa45_1	140530bmssa15_1	140529bmssa37_1	140530bmssa19_1	140530bmssa16_1	140529bmssa24_1	140529bmssa49_1	140529bmssa19_1	140529bmssa33_1	140529bmssa42_1	140529bmssa35_1	140530bmssa22_1	140530bmssa06_1	140530bmssa10_1	140529bmssa16_1	140530bmssa08_1	140530bmssa14_1	140529bmssa06_1
Factors	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L	Glucose conc:10 g/L	Glucose conc:0 g/L
xylose	32	28	68	50	53	92	83	144	78	112	111	48	51	70	66	76	116	117	127	97	87	105	121	128	82	135	72	61	11	81	123	100	146	126	85	159	95	113	24	108	80	105	76	132	150	121	104	225	259	170	240	189	235	107	109	130	164	74	135	394	277	355	274	310	315	140	132	95	117	82	107
valine	2417	2246	2265	1722	2271	3799	3039	3188	3217	2677	3363	14317	12876	14181	15139	18271	13981	1996	2031	2158	2404	2106	2451	8716	9415	9806	13425	12413	15851	1859	2333	2364	2089	1771	1612	5039	5621	5482	6620	6513	6704	2092	1912	1818	1879	2045	1608	4114	4480	3763	4313	3758	4463	1695	1739	1866	1801	1458	1649	4420	3265	3077	3318	4094	3537	1429	1626	1984	1717	1672	1964
urea	1827	1240	929	995	2280	927	248	580	621	565	733	1260	1303	1183	1397	1088	2667	676	621	829	718	680	651	1752	1247	1526	1859	2133	1471	683	621	1118	811	657	706	1248	1266	1428	1573	1713	1329	422	419	503	686	648	433	2302	1202	1183	1589	1218	885	483	294	446	493	395	279	1448	1555	1379	1093	1240	995	496	485	467	451	400	648
uracil	176	96	172	115	141	202	174	219	154	178	105	277	279	236	353	260	367	133	140	113	111	105	127	611	488	471	516	448	478	185	214	171	88	139	180	688	679	652	626	847	722	228	164	337	203	132	218	936	844	647	1169	682	722	131	177	182	117	103	261	1413	741	1009	855	1177	976	196	179	151	171	155	125
tryptophan	227	150	192	224	196	326	227	271	264	288	287	340	183	296	289	279	330	222	184	150	266	178	176	834	1524	649	1065	852	1174	253	221	254	199	209	238	1552	1008	881	882	1567	1419	284	228	230	216	183	261	1323	1551	841	1431	1201	1755	216	234	237	173	232	219	1735	1449	1635	1608	1753	2250	202	317	388	286	287	291
tocopherol alpha-	404	405	368	328	491	433	215	362	316	343	268	599	714	857	690	991	1021	625	643	659	674	820	621	977	1228	1697	1544	2163	2292	864	1196	995	1125	1128	533	2380	3012	2725	3033	3113	3192	1645	1029	899	1622	1064	1008	3869	4089	3014	1943	3720	2932	1182	853	1503	903	903	1677	3734	5419	4521	3247	4710	2630	1212	1127	1956	1230	1214	1900
threonine	5728	5105	5639	3762	4637	7175	6344	5980	5421	4867	5412	13899	16805	17523	15919	15057	21094	7468	7033	8266	8386	8445	8827	34735	35405	35878	38105	41209	41438	8848	8981	9139	8886	8475	6666	39336	36958	38707	38622	44113	41334	10340	9723	8279	10013	8599	7576	43625	43367	35118	38353	37074	42398	9376	9240	8224	8694	8375	8578	53012	39635	37584	38879	43654	39349	8284	8873	8951	8339	8294	8590
threonic acid	38	191	257	157	165	123	243	42	171	104	119	450	595	522	507	456	545	274	270	238	326	344	288	665	743	721	837	928	813	426	400	439	362	388	329	1371	1244	1245	1179	1316	1236	441	450	440	402	454	383	2322	2171	2020	2182	1829	2030	477	524	480	496	513	418	2782	1950	2042	2371	2132	2017	420	449	429	436	528	369
threitol	95	109	156	95	80	82	123	139	120	78	83	111	115	187	83	149	75	89	92	80	121	108	121	255	167	151	251	172	133	98	123	86	86	90	115	93	160	163	211	200	259	162	99	174	116	114	75	203	314	268	318	288	326	109	130	90	118	122	106	530	457	301	351	438	238	102	100	149	98	164	108
tagatose	1468	1131	1214	1104	876	1165	1116	1011	981	752	1046	959	682	978	754	885	1003	1318	721	733	1261	1243	790	772	694	575	1138	1051	762	1583	1273	1148	1165	1146	1128	730	905	1097	294	1337	1343	1230	1255	1745	1127	944	1258	1673	1687	865	1263	1494	1332	823	1027	933	1243	735	1005	1251	950	932	787	1537	1072	1192	1156	1601	1028	963	848
sulfuric acid	121	86	102	96	76	161	989	551	140	356	150	744	234	112	159	108	141	318	127	308	115	224	2311	109	541	117	115	98	482	374	149	386	787	1090	167	118	203	150	155	106	334	2110	671	111	867	578	1658	89	182	99	89	273	126	697	1867	162	1826	1042	1306	128	120	101	136	81	119	1792	1015	1363	1835	1501	920
sucrose	144432	133266	125881	101701	113277	36925	32080	31108	27695	25985	29000	207584	208534	183852	222551	194674	140660	40016	32606	39015	46732	47057	46077	178580	180173	211594	181420	180030	189624	57719	61231	63255	66904	66043	61598	205422	192802	158276	174417	196090	187060	75477	77344	82742	87318	74283	71292	182290	582751	180171	202763	190303	192607	89547	94251	93859	102382	101437	100620	591860	508209	216220	92834	176581	223022	104557	100306	118362	108242	110084	107516
stearic acid	33536	36149	31447	37766	49679	48023	31364	25835	20522	22959	33914	39668	50353	36091	43687	30080	35655	43197	27613	25489	26972	27903	31392	49613	85623	40246	58724	33464	56058	31912	30328	32621	26600	26104	29380	51327	28944	29210	32306	53638	34085	31407	25334	31912	32434	30003	29480	26853	38326	35152	47063	41167	37162	32358	39279	35316	29316	37465	24735	55446	34447	51367	40643	40026	76371	38669	29818	39339	42511	29622	21814
spermidine	922	847	1363	750	784	1428	3043	1231	1628	1037	2775	985	6403	2645	4185	1907	2044	1523	1155	517	1981	2728	377	2366	2749	4769	6776	3777	3899	832	2505	728	1091	2198	1268	3526	3610	857	2111	6090	2365	721	764	440	741	566	1048	1394	3245	1823	4300	1010	4865	492	813	727	735	997	1705	2513	2360	3025	4776	3419	4739	876	843	871	468	610	874
serine	6873	6002	6961	4865	5627	6909	5955	5776	5045	4811	5512	19056	20726	21513	18776	19611	23360	10389	8992	12441	12388	11407	12713	48965	52679	53046	60052	64281	63183	13411	13595	15998	15295	14216	11806	62720	65790	62775	63325	73814	75667	14997	15256	15425	17440	15143	12949	77840	81782	65545	68180	73891	82563	14857	15793	15392	15898	15085	16060	90772	83248	73749	75891	86033	82053	12131	14476	15883	14671	13799	14904
salicylaldehyde	366	391	239	176	439	158	557	473	245	463	368	144	499	182	233	384	254	281	188	269	379	228	614	451	253	227	490	474	366	460	298	265	279	367	293	250	435	278	251	255	418	510	302	340	348	681	618	266	405	255	563	291	653	621	214	387	255	315	388	585	277	357	857	454	297	385	562	378	516	277	217
ribulose-5-phosphate	89	125	119	112	119	130	104	139	95	136	136	114	162	141	139	139	97	96	118	145	114	107	126	352	303	312	264	282	351	95	108	104	95	113	81	715	562	528	550	856	1151	107	86	94	93	91	139	760	902	535	752	823	870	79	96	104	91	93	129	535	734	606	602	659	593	106	118	126	132	130	89
ribose-5-phosphate	123	113	150	135	105	122	142	68	126	104	69	200	181	102	142	170	134	95	76	111	114	137	107	344	432	357	428	489	674	124	98	168	194	129	101	1005	909	850	846	1450	1908	100	130	102	137	87	70	1084	1294	726	1161	1266	1313	101	119	118	100	87	137	820	1023	795	872	785	977	190	136	94	102	108	103
ribitol	126	142	88	79	146	105	86	98	114	149	108	188	214	267	201	222	156	133	131	72	99	118	106	540	578	587	719	782	794	154	154	154	166	167	175	1322	1420	1338	1291	1503	2047	131	148	258	177	154	168	3018	3344	2760	3392	2689	3041	200	207	134	203	159	165	6131	5767	4317	3806	3222	3470	134	166	226	176	255	175
raffinose	303	158	150	228	136	190	165	107	144	119	233	613	591	513	704	589	647	291	146	223	145	190	134	1030	1395	1150	1522	1541	1732	231	275	212	242	263	162	2123	1721	1807	1976	1651	1884	118	389	310	264	237	210	2521	2993	1783	2498	2066	2505	207	326	264	443	321	360	2736	3213	2773	2872	2736	3016	264	405	279	316	365	326
pyruvic acid	1350	1697	1441	470	517	142	29	53	742	44	147	18826	38141	60595	62598	18603	7301	178	296	426	1142	217	146	410302	245615	437854	456322	365752	360502	248	403	191	113	205	209	398719	296341	357435	521519	491269	430366	103	325	383	178	313	96	1013286	595933	602089	990607	964634	1116418	683	169	229	119	209	427	1328537	1139724	669074	843101	808933	898577	264	397	167	191	356	788
pyrrole-2-carboxylic acid	677	300	461	308	281	486	163	181	360	280	262	475	398	341	534	428	822	304	311	181	388	685	203	761	536	369	353	500	826	282	1092	458	492	1035	812	371	640	215	240	699	855	1152	544	834	804	394	326	282	726	211	715	500	345	178	580	794	621	557	694	370	621	914	309	990	703	619	377	289	350	575	199
pyrophosphate	2017	1413	2857	2000	1609	2772	2295	2235	2872	1848	2281	4125	6529	4408	6025	4902	5193	1526	2800	3714	2354	3186	2703	6115	7338	7644	14229	8957	11102	1401	4451	1750	2392	2796	1669	7185	9662	3003	4140	11651	8904	1998	2043	1639	2091	3984	1339	4311	8933	6606	8738	6804	6621	1385	3123	3472	2473	4069	3861	6242	7265	8471	5498	10047	8852	2324	1917	1337	1767	1688	2175
putrescine	4220	1388	3168	1920	1448	4718	1162	1090	2287	1019	1550	3393	4125	3508	4552	3111	6128	1064	973	877	1171	1690	786	4021	3573	3596	3694	3661	4924	938	3652	1263	1510	3035	3155	3172	4516	1993	2145	5696	3892	4189	1912	3297	2774	1630	978	2228	3524	1731	3732	3407	2280	1024	1956	3386	1955	1614	2381	2625	2831	4867	1934	4179	3444	1020	1587	1822	1542	1916	938
propane-1,3-diol NIST	599	514	643	497	517	601	515	668	543	549	660	573	824	580	531	539	570	543	563	578	611	581	627	576	664	639	628	585	606	626	611	582	541	618	518	625	404	428	598	826	514	682	592	899	848	643	679	563	523	565	594	779	812	574	847	592	941	519	575	724	740	632	678	630	593	582	673	653	547	605	558
proline	13762	31040	16522	17339	26005	11636	20501	21101	15629	17455	19420	38489	58460	67498	46216	51273	30910	91493	77226	109763	106439	87666	104620	97419	85111	103185	126099	110917	71314	68499	31754	73203	59710	36532	32342	75203	51946	83134	81884	45980	66712	24125	38317	32757	32336	56229	41589	105670	79687	101885	64184	59677	97126	50369	30400	21954	31177	31323	26107	182618	117202	70232	127210	88644	81636	35544	21003	28299	27738	24749	37378
phytol	2748	2035	1469	1598	1993	1118	1313	1662	1324	1192	1050	2719	2810	2571	3024	2468	3667	1785	1063	1152	1988	1194	2332	2637	3289	1967	3151	3268	2814	894	1165	1135	989	1022	1037	3608	2090	2189	3096	2727	2859	1365	1085	888	1109	825	816	2064	2874	1386	2897	1845	3498	848	886	891	987	976	1025	2160	2444	3872	3184	3905	3265	1060	994	1006	1055	963	691
phosphate	107257	25052	35716	163133	178254	163252	129037	117941	159320	7616	97392	144214	104544	123622	168379	38700	87939	98116	43244	45811	164363	157232	167244	183634	143631	83986	153678	46640	59938	165794	164146	144219	162877	159210	10402	143509	48745	76321	82462	181082	34663	148752	162980	163232	158470	54533	176946	23206	153832	61484	54051	53930	34119	165033	152306	165008	175367	165478	158130	161931	50481	45184	56536	168841	28854	159492	164463	134839	162824	164375	38722
phenylalanine	340	339	292	426	357	494	509	466	650	449	460	636	748	927	867	736	948	513	564	404	439	312	512	2334	2161	2406	2918	2920	2722	416	433	346	435	426	292	3143	3088	3129	3262	4033	4076	624	454	441	544	401	498	4287	4083	3383	4165	3796	4749	526	437	294	425	417	433	5672	4122	3945	3966	4882	4211	556	408	452	536	459	345
phenol	571	439	548	555	492	484	425	553	457	528	625	451	392	468	525	440	503	381	326	409	523	528	556	464	529	324	524	539	634	350	502	600	548	440	613	504	481	462	361	553	533	566	492	607	635	377	658	403	551	355	387	536	600	545	638	609	404	627	637	463	609	596	558	592	573	512	416	560	433	442	303
pentitol	104	107	111	117	141	93	124	80	94	86	102	99	93	108	139	121	113	113	109	173	95	99	126	304	327	247	402	364	409	146	105	135	109	112	127	544	564	565	532	733	876	154	86	115	80	73	135	793	881	621	854	834	1040	109	116	96	89	90	121	1165	1036	904	942	1132	1128	144	104	55	108	105	116
pelargonic acid	7093	1399	4525	1186	7356	7540	3629	1039	4816	945	7356	4963	1284	8928	3207	9516	25356	5481	11386	9691	844	9299	1140	1853	6190	7777	1864	10189	14389	908	6241	5919	6217	8879	1148	3218	9592	12210	11289	12360	9041	9792	1160	4320	7383	987	1029	7274	7753	6365	2179	9828	1884	941	1203	7244	893	725	6589	1961	10579	11152	1559	13600	5959	1280	1973	7452	1023	969	5984
palmitic acid	5546	4970	5696	6423	5404	5444	4338	3925	2677	3408	3724	5886	7159	4623	5641	5077	5198	4976	3544	3352	4167	3539	4087	7206	10307	7214	7803	6589	9951	4381	4015	3969	3181	3831	3921	7369	6343	6182	6710	8137	6610	4206	4256	4397	4319	4385	5022	6246	7120	6847	6886	7986	6781	4512	5251	4565	4033	5207	3745	7362	6648	7961	7318	6470	9631	4999	4111	4534	5624	4260	3332
p-cresol	68290	63415	75673	71080	71381	79808	73005	74813	75396	68904	79451	72316	70080	74260	70027	72929	70283	73383	74575	77382	72824	78311	77633	71621	73305	73464	74888	75754	76093	70318	75428	79698	75213	79672	70376	73770	72069	79007	75925	75712	73928	77000	78721	70179	76337	72588	75127	77823	76794	74207	67980	75302	72671	70718	72024	74624	78525	74998	77922	69137	81726	68085	72212	76438	66053	72271	76709	80795	74868	72043	78585
oxoproline	18973	13985	14791	12243	14129	16562	24997	18427	12326	14911	12448	37030	42707	36168	42935	33690	52404	10472	12836	10265	13300	14926	17953	91314	96888	70548	100004	97591	93859	15202	18540	17555	14464	16667	15803	160520	119634	114751	128108	143878	157892	24124	19883	20812	19002	15509	20606	147117	147845	100618	152671	125885	139687	14978	18867	16500	18463	18338	16898	178750	108068	127319	131979	146097	144241	17559	16586	14741	17247	17174	12182
oxalic acid	92	51	78	58	115	65	63	78	16	107	41	103	188	121	53	47	66	13	87	158	11	84	94	55	118	47	59	258	121	102	91	86	37	114	49	126	125	131	122	96	181	140	146	110	121	210	68	246	259	198	183	200	193	95	89	50	75	126	83	394	317	389	459	457	230	77	93	22	92	102	34
orotic acid	127	89	91	96	102	152	149	185	124	127	81	460	752	693	609	646	655	133	147	95	133	85	158	779	558	669	737	595	536	84	145	104	123	159	125	766	942	1140	735	1121	933	101	138	122	133	166	79	1027	937	750	933	924	871	63	115	109	144	136	144	1928	903	990	913	1273	843	102	135	146	188	62	89
ornithine	1168	1532	1104	874	1347	1397	1247	947	1536	895	1462	2783	4232	3623	2665	2837	2925	882	891	687	1125	872	704	22403	19384	22400	24099	24419	18034	1012	1142	1222	1172	769	904	38811	35615	23010	24434	37543	31512	710	721	922	916	1138	594	44260	40688	26477	33100	34219	41670	873	903	1007	764	875	876	45357	47605	28424	34164	49242	43277	807	988	953	743	736	945
octadecanol	364	200	155	148	185	219	249	101	120	204	228	283	306	294	232	142	177	60	230	278	104	131	105	150	318	151	131	162	170	174	143	135	159	167	238	340	269	159	227	250	339	192	208	205	277	185	283	205	143	303	253	248	237	281	229	103	244	110	109	163	174	367	335	224	248	247	264	205	421	198	242
norvaline	1690	1666	2472	1630	1998	2293	1819	1899	2622	1573	2745	2247	3217	3716	2591	2573	3286	1049	1255	1712	1656	1595	1561	13202	12995	14044	16738	14938	14051	992	1728	1517	1425	971	1103	27816	27583	24611	24106	24319	26613	925	1050	929	963	1104	1143	40381	41306	33838	33564	33069	38693	977	1533	1259	974	932	887	55030	44517	40521	39467	52156	45430	1112	1183	1104	1003	1215	1643
nicotinamide	101	126	158	141	188	171	149	131	166	122	131	131	284	274	316	230	226	68	151	119	167	116	146	323	290	255	314	454	306	140	191	175	200	116	147	243	319	470	394	342	283	163	134	139	137	163	138	458	384	226	303	372	509	133	152	116	117	165	175	360	304	331	409	356	321	101	173	177	153	132	137
N-methylalanine	3539	3295	4124	2846	3215	5240	4711	4614	4555	3999	4446	15921	18505	20945	17325	18383	18752	2033	1790	2702	2135	1944	2155	44920	47907	52613	59105	57899	58170	2219	3421	2613	2647	2216	1847	78901	86957	82975	85186	76298	87604	2225	2542	2493	2411	2983	1891	113203	119522	104699	94038	89301	100536	2817	3144	2752	2497	2290	2704	139764	120452	109805	107981	119064	109173	2664	3134	3149	2807	2777	5159
myristic acid	1669	1000	2012	1307	1845	2142	2274	2108	1244	1747	1475	1746	2360	2163	1856	1388	1290	2216	2035	2350	2510	2293	2597	3123	2213	2408	2037	2408	3221	1746	1629	1617	1335	1800	1491	2720	2735	3895	2756	2775	3395	1921	1593	1400	1890	1914	2271	3226	3516	2917	2346	2689	3126	1762	1490	2012	1507	1796	1745	5188	1726	3899	2855	3356	3299	2194	2084	1845	2278	1737	1794
methionine sulfoxide	618	564	761	566	612	880	753	769	775	605	645	759	669	692	948	596	850	403	453	432	367	419	406	2655	2520	1607	2125	1762	1921	530	505	596	601	450	503	4271	3636	3204	3253	4105	4329	537	462	547	569	559	498	5190	6099	4218	7925	5321	7448	541	588	450	566	470	490	11497	7509	7778	7762	10060	11357	502	501	557	488	508	648
methionine	361	329	293	226	421	173	326	290	210	274	264	180	368	647	369	459	358	141	228	147	185	175	124	1357	1039	2137	2171	2225	1602	137	192	214	167	197	178	2790	2840	4267	4307	2994	3622	164	211	151	143	214	140	6352	4725	4837	3215	3362	5252	93	140	162	116	133	131	5925	5180	3289	4562	4164	3134	189	198	253	214	230	374
methanolphosphate	3479	2682	3402	2168	2702	2884	2366	2214	2445	1962	2536	4181	4521	5492	4671	4642	6121	1669	1736	2088	2045	1702	1832	10135	9830	8378	10803	8500	12110	1229	1408	1383	1328	1127	1060	18398	17748	21929	19126	25392	24380	1351	1428	1408	1466	1215	1141	19795	25497	18534	19093	14618	21446	1489	1389	1316	1298	1172	1342	26413	18256	25362	25794	36081	25529	1257	1406	1680	1262	1348	1624
mannitol	592292	447308	452074	569044	556634	196	199	178	192	132	218	637967	303884	535585	624006	353709	638470	46048	223	146	230	194	146	395930	598296	418531	307674	544085	356972	162	229	169	216	202	160	552064	555034	527041	532940	625962	406380	166	110	204	273	179	152	479059	552307	365530	641574	564641	341106	158	170	168	154	129	252	329061	549244	571226	257516	573187	594977	112	180	148	226	178	186
maltotriose	184	45	119	138	105	168	84	76	114	120	102	148	164	179	279	148	241	115	113	138	86	113	103	158	68	185	178	138	89	85	156	106	79	113	138	62	100	164	55	57	103	96	116	115	91	117	106	221	117	161	109	68	135	98	95	104	96	104	106	73	170	112	122	128	173	67	107	98	86	115	80
maltose	809	1026	536	400	746	98	111	138	136	108	134	1031	927	899	1481	758	1502	97	108	78	128	118	142	1087	710	1217	1243	567	1156	73	123	87	72	154	89	691	1321	1145	1043	1487	1254	103	89	74	89	143	93	898	928	761	1476	1229	1018	107	156	136	143	130	212	1346	812	1417	958	1209	1073	123	154	105	203	164	100
malic acid	2004	1835	1969	1198	1620	1577	1396	1442	1147	983	1233	5850	6865	8325	7092	6497	9263	756	580	675	696	703	839	11272	10906	11368	13134	14028	13251	444	392	508	599	383	242	12880	12510	13617	13788	17284	14955	581	552	661	701	641	407	17547	17631	14141	16947	16576	17606	393	435	509	406	478	360	24534	17572	17762	17795	24294	17377	406	483	558	543	472	646
lyxitol	192	185	206	123	126	131	127	110	122	116	121	156	175	198	252	202	202	121	131	104	84	95	147	408	548	496	812	620	787	152	140	154	182	139	136	678	559	737	777	1076	952	98	131	142	128	128	117	1379	1577	1024	1462	1265	1766	175	150	172	187	99	133	2634	2142	1965	2075	2372	1968	178	108	168	145	169	191
lysine	10650	8906	10984	7827	8886	6904	6458	4986	6616	3931	6179	22379	23090	19043	21287	18477	21777	4662	4196	3653	4655	4529	3249	113751	144569	126021	139740	162716	161996	3938	5935	4682	4555	4080	3127	229841	243334	172530	180550	235657	226415	3764	4348	4054	4868	4641	2984	287958	320931	260902	242037	291357	299508	5240	5543	4790	4316	4679	4910	361139	416109	303918	328617	374262	415754	4347	6258	5919	5258	4860	5900
linolenic acid	103	178	134	279	196	224	285	254	111	72	211	243	115	267	178	177	240	255	118	233	42	177	232	205	250	176	136	261	232	176	213	70	157	71	269	288	60	238	148	238	240	284	259	155	184	186	238	154	346	223	170	174	173	150	178	155	144	183	205	296	85	259	186	333	224	194	59	264	135	138	390
linoleic acid	102	167	183	21	153	143	83	43	92	158	205	114	139	226	193	202	182	126	159	165	179	34	165	185	58	129	80	117	181	132	195	126	130	125	134	157	194	176	163	182	146	107	125	106	106	104	156	179	106	153	104	137	185	111	125	116	135	103	133	182	80	226	128	215	132	119	150	168	112	104	166
leucine	3451	2536	3649	2524	2582	4645	3103	3241	3495	2918	3115	2094	1984	2157	1744	2174	1499	3230	3474	2815	4088	3402	3310	4032	4701	4225	5632	4956	5579	2927	3800	3320	3191	2603	1853	5821	5870	4230	4103	4925	5021	3348	3293	2125	2853	3205	2395	5119	5492	3255	3820	5116	5121	2828	3133	2171	3032	1733	2579	5867	4966	4362	4296	6865	2968	2971	2078	2687	3492	2259	3450
lauric acid	5182	726	945	480	1078	1760	1049	1137	1578	1009	1080	628	827	1112	569	1264	3739	915	2876	4087	831	1602	1171	1138	891	1752	1323	1219	1744	1013	1232	1343	1253	6192	981	1185	4459	5357	2023	4540	3718	2668	757	902	4411	1273	1296	1464	3291	1461	1366	7777	1912	1269	1206	3249	1239	1041	1722	1596	1980	2575	1565	8145	1722	1348	1868	2272	1279	1111	1305
lactic acid	2686	1127	1791	829	1189	1651	487	315	1423	254	640	3279	2822	4206	3664	2491	4959	571	2252	2454	241	1689	861	5561	5492	6528	5403	6514	5429	293	1006	854	814	2040	459	8352	8806	10413	9517	11323	10316	2100	438	527	2164	597	639	10031	11305	8807	11014	11542	11343	813	880	1860	692	910	1505	15084	14186	12394	11834	15062	11607	1332	1474	2562	1677	1497	2039
isothreonic acid	112	106	84	212	163	97	104	126	134	153	82	145	155	159	138	170	108	95	113	124	150	131	108	243	164	185	135	209	103	128	95	80	78	90	107	186	190	203	226	278	363	84	109	102	89	138	138	334	356	282	354	305	451	62	93	115	124	81	116	616	474	444	463	564	478	102	119	121	66	135	120
isomaltose	875	845	517	371	636	87	114	91	111	94	140	617	867	822	1097	595	1423	120	77	148	113	101	157	935	689	557	847	625	679	83	150	109	105	78	111	679	531	550	649	798	682	83	129	158	147	106	100	642	651	506	1521	914	992	127	120	120	124	119	89	1358	552	737	721	1014	784	139	80	98	108	78	88
isoleucine	1959	1946	1939	1279	1822	3683	2868	2773	2852	2414	2983	3768	4292	4671	4403	4036	5053	3089	2994	3210	3298	3318	2908	12857	11238	12414	14488	13467	13416	3245	4484	4079	3601	3310	2732	12002	11335	11650	11563	12713	12825	3715	3821	3271	3945	3975	2883	13267	12237	9940	11075	10064	12523	3268	3566	3393	3332	3338	3710	16583	10816	10795	10314	13419	10452	3206	3500	4029	3777	3624	4338
inulotriose	134	156	144	125	132	189	109	138	154	107	132	225	227	221	291	214	256	159	102	115	159	234	115	314	548	409	533	517	549	106	146	107	105	107	139	694	598	589	486	657	761	118	189	163	96	122	140	749	915	536	789	683	637	123	132	150	132	139	174	754	834	988	558	812	813	138	155	109	116	114	129
inositol-4-monophosphate	110	183	150	110	160	112	112	156	117	113	126	128	166	222	103	121	171	95	108	139	156	141	104	164	136	126	118	102	144	83	113	135	174	126	130	192	261	169	185	117	135	149	131	98	123	71	99	106	142	101	196	110	216	132	118	167	150	174	154	221	147	207	145	244	198	138	88	110	110	141	116
hydroxylamine	1218	618	1358	956	1127	821	418	393	759	404	531	1226	751	700	893	1096	380	402	694	339	402	849	340	797	896	692	582	869	1106	242	1003	795	598	948	451	819	1046	659	486	1205	1089	920	469	623	798	364	339	700	956	614	909	938	443	270	286	846	581	324	825	766	719	1090	507	991	998	246	509	690	428	279	371
homoserine	207	134	170	216	174	138	116	141	151	100	127	1257	1878	2188	1510	1605	2038	104	101	116	79	160	149	3749	3428	4149	5278	4936	4445	106	96	111	112	101	121	7325	8420	7832	8125	8325	10155	148	110	99	107	102	84	10021	9648	8130	9282	7966	10022	112	71	130	159	116	108	10778	8908	7956	7912	9327	8396	126	101	153	94	129	110
hexose	548	702	231	205	224	90	106	95	145	84	78	405	580	278	404	325	335	94	111	119	76	134	104	613	523	528	857	218	278	109	69	94	152	116	105	519	681	255	232	916	335	126	89	83	110	82	107	339	896	562	272	563	881	92	66	77	107	129	86	1049	681	417	996	955	738	92	59	110	76	101	63
heptadecanoic acid	917	1652	766	990	1019	627	428	523	483	339	468	1428	2266	2103	2231	1856	905	593	674	433	580	425	434	759	2754	970	1314	1610	1944	653	651	411	544	519	388	2642	1543	2035	1331	2354	2419	432	381	442	411	470	398	2028	2623	1068	2289	2124	2819	459	484	517	453	521	426	2513	1212	2240	2694	2118	2695	512	612	525	527	550	448
guanosine	81	92	92	52	107	112	100	131	106	162	99	89	100	115	119	116	120	126	85	106	103	90	125	122	97	116	156	109	151	101	107	130	107	101	97	177	210	209	176	194	129	162	118	107	101	85	173	202	113	180	208	156	265	96	130	133	144	101	131	256	166	209	199	237	264	104	76	86	169	125	156
glycolic acid	360	336	159	358	415	156	264	482	178	336	352	1006	696	439	675	630	689	335	432	309	293	289	397	918	1069	849	854	826	928	355	246	256	257	232	327	908	722	981	1003	858	977	459	425	369	416	471	325	1146	1002	978	1185	880	1191	381	343	251	357	240	257	1477	956	1075	1107	1441	1207	373	324	305	385	431	137
glycine	535	477	466	518	449	374	262	288	253	216	313	592	591	632	639	741	748	153	118	123	175	146	189	1324	1305	1480	1573	1962	1684	130	164	216	196	151	112	1661	1700	1601	1545	2154	2134	167	145	211	175	185	127	17700	2035	1588	1755	1956	1889	138	201	293	314	150	193	2271	1987	1896	1729	2247	1936	172	205	238	245	193	249
glycerol-alpha-phosphate	2196	1996	1958	1248	1378	2793	2926	2695	2060	2062	2141	1778	2106	1889	1936	1943	1974	1811	1844	1936	2472	2309	2755	3163	4189	2852	3994	4730	4336	2372	2766	3045	2733	2986	2249	7183	8748	5978	6427	6228	8244	4126	3543	3075	3459	2272	2541	10804	11312	6487	9483	8213	11310	2790	2391	2597	2879	2296	2707	11191	10072	11202	11738	15467	14475	2697	2891	3454	2817	3084	2333
glycerol-3-galactoside	659	687	465	565	848	345	287	468	352	505	321	1299	1279	1333	1376	940	1907	318	277	319	433	351	600	1234	1053	1071	1103	838	1320	410	195	356	346	305	277	1403	824	1140	1041	1112	805	317	399	235	401	391	352	1245	1315	917	706	1018	1701	295	386	465	568	344	325	1736	848	1963	1832	1647	1247	548	495	376	520	457	386
glyceric acid	158	177	177	143	186	151	144	120	137	166	178	239	272	295	223	182	335	200	184	169	190	181	170	383	362	289	381	387	391	115	187	172	173	109	127	459	632	440	429	486	579	163	111	147	159	118	141	432	445	555	639	488	589	131	146	153	164	185	235	627	698	599	570	658	636	161	128	170	144	125	123
glutamine	6296	4514	6530	4370	4300	2953	1575	1363	2883	1076	2790	29437	33633	30394	28151	29834	33415	2280	2406	2563	2505	2529	1334	77746	90944	84633	80933	89469	93907	2218	3618	3316	3030	1550	2245	189606	193727	177962	173352	211367	197864	1261	1645	3038	2494	3540	1344	191361	216589	165648	162566	175176	176683	2412	2156	3571	1773	1635	2536	169760	160331	153915	149210	171825	141283	1154	2152	3696	2274	1994	4456
glutamic acid	23606	23240	23946	16688	22469	40476	28124	31043	31544	24834	34385	25401	31793	34235	27690	29450	30553	28306	32154	30486	31462	31713	29792	92339	99699	104010	116638	121337	114185	37000	33663	37208	37073	24587	28053	87118	83491	85212	85870	95941	99128	35854	35484	32326	37911	38708	23569	105430	100981	90911	88958	98260	107199	38384	35903	35603	35772	33718	34381	123343	117005	104996	109125	113271	113270	29946	34124	37019	32682	32134	35900
glucose-6-phosphate	666	470	606	467	435	65	99	200	116	162	111	1726	2140	1407	1645	1101	1338	91	165	101	84	105	72	3154	3064	1694	3094	1567	2320	103	110	103	97	143	99	615	1964	2165	2271	4972	2918	98	134	122	100	86	179	2985	3758	2001	3435	3000	959	114	47	139	122	104	93	5575	2830	5075	5997	7007	5175	107	85	82	96	157	171
glucose-1-phosphate	1410	1604	1203	1316	972	185	166	201	161	176	104	2024	1997	1406	1566	1109	1827	226	202	208	155	157	194	2101	2381	1746	2102	1250	1821	260	298	256	393	387	138	2323	1971	2449	2458	2914	2645	151	277	236	349	212	218	3246	3141	2941	3907	2715	2881	236	262	206	327	215	270	2901	2923	3887	2718	4858	3678	177	356	322	378	358	243
glucose	960992	673124	943076	873282	849153	1030	402	406	1272	329	823	1166068	1016773	788841	812324	1189578	745479	7034	2029	1000	790	568	242	1013782	928522	639424	1045915	545818	1017074	661	1230	560	333	900	446	1114945	920617	872591	868625	745615	952867	303	428	644	886	296	281	738760	752728	884123	531735	1064222	1017512	320	467	751	340	261	1444	953768	754852	696404	984812	859557	791873	321	414	579	401	336	1233
gluconic acid	359	335	488	260	394	63	83	75	142	92	113	233	434	378	422	430	378	122	82	109	116	124	158	288	563	352	301	540	433	98	122	76	86	166	105	360	444	447	503	468	613	129	110	154	95	154	103	603	604	568	491	536	519	68	191	96	131	106	104	713	747	934	668	833	731	100	110	123	136	108	97
glucoheptulose	179	213	160	213	195	130	167	124	144	176	146	386	514	280	366	205	407	194	69	163	198	149	112	1463	1623	817	1694	955	1239	102	129	127	162	138	94	2416	1581	1369	1253	2445	1856	152	141	135	156	132	151	1895	2911	1542	2285	1947	3967	92	166	119	146	156	141	3847	2356	1993	2403	2646	2879	133	146	112	105	122	148
galactose-6-phosphate	93	115	133	95	136	65	84	103	73	189	88	107	162	116	85	82	107	87	104	89	117	135	109	284	220	140	193	150	206	100	94	93	101	99	99	364	279	267	215	564	348	98	109	109	132	77	136	557	749	514	738	449	1090	106	60	112	117	68	129	995	648	865	785	1623	1003	133	110	114	114	99	123
galactinol	749	842	790	593	563	839	979	758	681	632	661	1693	2072	1778	2456	1666	2953	686	580	909	970	892	830	4866	5868	5050	6391	6798	7169	770	944	894	909	1059	858	8745	8718	7678	8005	8108	7771	915	946	1012	1094	985	847	9515	11130	8690	10909	9286	10879	743	896	833	897	992	1026	13872	12761	11968	10311	11917	12485	885	785	1106	925	1119	912
fumaric acid	1545	1209	1313	868	1011	1451	1145	1197	945	867	1034	5424	6726	7612	6638	6414	8734	415	319	468	387	447	405	10923	10207	11328	12466	13900	12329	198	401	298	346	293	232	12570	13048	14465	14507	19938	15881	287	434	322	611	385	363	18603	18432	14006	17262	17959	17618	243	250	324	243	428	279	25293	18171	18254	16992	25719	16885	214	319	333	319	325	373
fructose-6-phosphate	331	200	242	223	297	151	119	140	160	113	121	328	483	245	413	247	325	97	87	151	117	86	116	430	461	303	431	336	288	137	116	103	134	104	171	292	251	270	252	514	305	113	152	109	106	96	148	274	358	253	250	298	461	111	81	124	110	142	124	453	267	468	497	526	437	140	89	144	185	116	106
fructose	296	317	457	217	250	327	246	219	265	209	249	433	374	458	447	365	308	372	191	345	382	340	406	431	664	376	522	608	462	139	201	254	209	186	232	643	480	505	532	578	455	257	279	242	230	192	324	520	448	674	875	676	1208	188	242	236	247	131	123	942	451	945	775	931	882	280	82	151	187	201	212
ethanolamine	9470	6823	7811	4626	7333	9417	9041	6585	9167	7870	9160	19767	24258	15145	17718	30319	15542	7154	11389	11570	9499	8297	8023	4906	3809	4681	3944	4663	3712	6334	7813	8396	8401	7862	10762	14204	9778	10007	8172	9817	8641	6928	7429	7903	10596	7305	5908	11897	12142	12994	11750	8983	13028	9011	9526	11565	9099	7274	8213	7609	10370	13162	12789	10828	12721	9022	10705	12353	9794	9833	13645
erythronic acid lactone	143	133	131	107	100	104	115	113	79	122	170	139	118	166	170	183	160	95	137	91	125	97	104	222	409	323	421	331	273	122	134	211	135	31	144	365	266	427	244	320	493	162	120	112	215	153	152	504	485	355	560	414	527	157	135	130	185	168	199	526	547	186	283	306	319	140	76	201	115	119	123
ergosterol	144	42	45	109	181	34	148	155	113	148	58	84	142	211	111	220	103	64	119	112	102	114	199	173	157	261	313	426	270	87	70	91	115	72	109	274	263	524	590	243	360	51	63	142	90	102	200	557	339	406	98	298	422	132	34	179	88	118	104	425	527	239	451	305	184	103	73	142	120	49	202
dehydroascorbic acid	1943	1762	1569	1643	1754	305	398	340	292	293	406	2139	1008	1567	2352	1661	2369	386	326	370	361	479	609	7064	6782	6540	7545	5653	5450	665	655	462	504	528	454	12021	13192	12563	10496	11742	9100	989	1024	963	924	858	769	9635	11411	7698	8669	7606	10642	768	760	728	872	681	611	20418	18858	16652	12480	14563	13675	970	922	900	971	951	841
cytidine-5-monophosphate	133	102	0	104	113	103	109	104	86	118	99	617	976	482	625	375	431	127	106	158	175	97	115	975	728	561	717	454	418	96	100	86	112	138	127	755	565	499	518	744	671	106	121	117	125	74	193	286	315	342	1444	327	564	123	75	128	103	97	108	495	275	291	278	243	760	88	115	123	117	209	86
cystine	275	168	164	159	201	178	188	131	145	147	183	168	261	343	415	201	890	113	119	101	126	89	121	187	217	242	212	199	200	124	69	136	115	93	128	375	252	255	323	401	237	137	123	130	154	102	134	380	396	378	503	408	564	94	103	121	117	146	117	737	570	710	419	639	619	138	48	106	138	98	146
cyclohexylamine	300	268	481	299	427	808	810	996	771	868	770	492	415	368	344	637	377	898	791	1323	958	1153	1233	497	389	371	344	715	630	825	444	932	787	697	686	532	276	514	382	362	347	821	747	814	1072	1072	856	584	446	431	415	483	661	978	931	467	852	712	585	469	467	368	543	598	477	1078	742	765	733	849	723
citrulline	742	546	691	505	511	923	1162	729	846	772	826	690	848	646	702	621	694	522	520	350	386	383	303	2699	3096	2624	2717	2828	2894	519	633	355	566	354	430	4992	4715	3400	3112	5165	4565	459	426	425	431	545	405	5374	6378	4044	5244	5710	6264	403	606	533	432	555	548	8474	6824	5522	5562	8340	8214	479	501	728	531	431	671
citric acid	711	628	718	370	565	335	435	318	317	184	338	155	183	170	174	279	101	199	178	167	234	229	144	313	216	283	377	283	258	253	191	274	336	335	297	431	241	311	357	438	393	290	145	301	255	232	209	1033	1054	1012	1204	990	1083	200	791	211	225	342	305	2064	2121	2332	2739	2737	2513	275	231	181	220	348	294
citramalic acid	123	103	116	95	105	102	124	125	84	76	94	720	954	786	665	790	933	106	177	164	136	107	96	1759	1601	2317	2228	2044	1923	78	81	103	130	122	116	3650	3455	4111	3811	4112	3987	131	111	109	121	87	82	6825	7009	5972	7073	5769	6939	147	147	103	111	119	135	12062	9030	9566	9468	10601	8879	92	85	113	100	118	160
capric acid	205	123	116	192	112	165	59	213	135	124	76	113	275	147	145	203	336	181	243	237	157	146	136	286	226	195	138	201	164	88	114	120	107	295	241	238	241	312	284	273	194	155	195	94	279	57	78	133	196	261	235	243	172	271	216	165	164	224	152	153	212	140	44	228	159	207	116	165	50	197	80
beta-gentiobiose	491	728	337	323	551	114	106	78	127	81	89	277	717	525	137	407	927	112	116	88	68	104	114	705	357	403	795	475	486	185	160	108	89	108	123	401	474	459	396	883	435	117	77	92	80	114	108	329	714	414	558	416	877	155	154	80	116	144	87	635	556	500	735	481	644	87	103	144	98	92	86
beta-alanine	160	283	186	249	119	105	208	180	235	193	165	722	650	806	991	875	1050	170	93	221	172	91	140	539	582	577	485	689	674	125	193	185	115	212	134	587	558	474	394	757	557	196	176	103	231	114	149	526	564	411	521	433	301	108	149	231	191	151	131	525	387	500	259	396	417	141	143	198	214	163	120
benzoic acid	1157	692	1149	670	1347	1097	1257	802	920	751	1101	1374	837	1203	939	1209	2295	983	1207	1250	749	1158	940	881	1462	1521	1175	1382	1642	738	1086	1026	1007	1332	519	1059	1275	1374	1413	1521	1439	1846	812	1336	1248	801	822	1435	1312	1309	1058	1439	1182	726	746	1073	722	652	1093	1105	1419	1581	1134	1949	1471	688	1020	1228	813	789	1153
aspartic acid	1013	1086	1435	892	1489	6606	6451	4898	6336	3987	5617	9382	13377	11044	9005	10133	9256	3297	2258	4506	5184	3530	4196	32816	32028	35146	41613	43749	40172	4230	5116	7057	5889	4592	4471	61964	64401	60402	61929	68821	67316	4217	4646	4665	4813	5092	3870	69761	67549	57330	58625	59326	62383	4254	4621	4744	4359	3967	4510	68133	65286	56009	57198	62895	58933	3288	4470	5598	4404	4539	5869
asparagine	1038	969	1148	959	1018	1363	1165	1105	1277	962	1477	2927	3076	2949	2154	2846	2346	1127	1261	1397	1295	1316	1279	14705	15763	14985	18507	19761	17078	1353	1543	1405	1476	1118	1256	26096	26231	23837	25711	27668	28204	964	1147	1340	1276	1543	842	31773	30427	27265	30514	29819	35146	1409	1771	1287	1284	1320	1248	36603	32596	27825	30668	33443	33230	907	1294	1418	1309	1059	1526
arachidic acid	651	957	699	438	863	780	775	389	366	383	611	803	1065	631	355	601	798	471	515	395	531	535	472	903	1125	646	1184	670	729	556	499	576	292	423	528	769	553	465	485	829	513	567	501	590	605	566	474	507	544	1000	1022	693	898	596	554	591	473	730	413	1185	461	668	757	1017	1420	677	537	471	504	410	489
alpha-ketoglutarate	553	531	572	449	428	275	191	125	134	167	171	727	953	1365	1128	906	1808	201	205	156	154	211	229	3592	3935	3392	5363	5383	3620	124	190	171	151	154	129	4409	3762	4622	5375	4505	5533	161	161	179	227	169	122	6837	6031	4636	7137	6995	7786	139	157	155	144	136	199	9533	6144	5453	6011	8938	6095	229	226	234	148	188	159
alanine-alanine	271	327	321	268	221	453	387	479	377	422	417	2453	4463	5187	3698	4280	6040	405	317	455	328	480	560	3745	3785	3962	4468	4904	4540	610	406	467	597	574	329	3755	3904	3777	4003	4346	5102	512	730	377	618	398	392	3962	4268	3527	4381	3923	3983	719	752	407	690	645	598	4511	4234	4293	4341	3990	3558	445	616	730	592	539	628
alanine	534143	492418	508409	418128	452415	334234	339192	348934	291441	286048	321545	1923637	2090157	2134701	1996603	2086419	2094977	426877	418014	474646	437727	405549	477105	2910336	1479772	2975746	3054658	2519662	2128931	531198	530071	566307	563863	474212	437308	3393515	3366815	3254945	2376656	3162547	2971150	513777	573805	544141	531901	550545	489535	3391752	1834089	3362936	3514567	2154427	3522169	527744	605024	548715	599404	555842	541905	3604132	3596258	3366967	3621010	1969843	3413824	494874	530479	554312	534984	540636	595179
adenosine-5-monophosphate	319	388	325	379	234	351	142	190	293	150	431	1706	1909	1319	2212	1136	2219	319	357	260	401	311	157	2049	2598	1672	2666	2420	2341	247	342	272	351	381	165	2976	2557	1603	2023	3079	2676	172	461	210	438	293	140	2173	3038	1996	1882	2769	3763	341	549	396	433	374	259	2862	3499	2977	3095	3578	3110	307	582	572	354	522	372
adenine	125	76	122	91	131	92	115	125	151	123	142	179	239	161	231	168	285	96	129	110	88	129	98	213	267	238	387	359	275	146	128	191	151	154	174	215	361	255	328	397	468	198	126	135	135	141	172	386	349	227	322	323	510	110	179	147	126	171	130	564	367	408	480	550	404	153	144	167	181	155	132
acetophenone NIST	479	628	346	623	521	415	454	400	363	357	310	500	653	573	634	434	604	367	315	384	474	385	464	1944	1910	1157	1950	1509	1955	865	1170	597	910	1498	959	1988	1258	1438	1577	1654	1582	1288	1085	1235	920	1931	980	1505	1248	1118	2171	1301	1499	1549	1856	1248	1273	2351	1012	5905	1616	1685	1885	2076	2031	1873	1142	1526	1827	2175	809
4-hydroxybenzoate	113	96	115	124	110	57	122	110	127	119	98	147	129	187	138	114	193	95	174	93	112	82	107	221	269	321	345	353	305	103	89	99	149	107	111	330	421	372	339	425	441	132	96	100	124	129	131	523	484	302	597	459	640	144	166	100	151	126	147	806	556	591	676	706	563	147	92	103	87	108	96
3,6-anhydro-D-galactose	2826	2733	3989	1352	3244	101	85	106	109	120	98	2451	2725	3404	3948	2897	7091	98	100	125	145	110	121	954	999	1281	1378	1293	1464	98	165	99	126	85	87	1698	1455	1859	1758	1732	2308	104	104	119	85	135	79	1524	1671	1412	1309	1383	1317	143	67	93	150	126	160	1451	1611	1641	1221	1658	1088	93	105	128	116	96	163
3-phosphoglycerate	200	127	51	110	121	107	95	105	115	146	73	180	278	101	145	182	151	87	95	113	82	107	134	190	284	200	219	279	310	123	133	150	81	185	99	75	274	234	247	259	237	157	140	137	163	114	145	263	241	141	243	240	315	112	116	117	185	123	129	213	273	324	170	347	255	95	111	104	154	170	111
3-hydroxypropionic acid	249	172	186	169	210	204	209	218	183	191	184	230	192	241	166	165	232	217	208	155	184	213	208	213	259	209	285	232	251	185	210	233	204	213	203	288	237	309	295	489	310	268	191	216	163	210	211	477	475	392	472	418	565	154	182	201	244	195	238	871	659	616	677	836	868	195	193	219	249	182	210
2-ketoisocaproic acid	1096	851	974	833	900	1150	566	773	768	607	692	984	1108	1377	1303	1146	1514	550	563	728	702	649	666	2589	2360	2216	2979	2264	3022	477	689	560	466	629	574	4364	4410	5478	4692	6097	6055	858	600	607	741	737	475	2881	2411	2117	3631	1808	2900	478	437	667	550	528	589	6607	5379	2950	1939	2949	7018	524	504	626	453	570	651
2-ketobutyric acid	145	90	135	284	158	223	270	281	171	179	203	231	255	258	207	214	230	189	190	270	231	192	315	3719	2087	2956	4700	2931	3728	291	176	295	179	167	277	5201	4316	4745	5378	8632	7899	389	206	290	142	517	304	9923	12829	7247	10483	7951	15179	232	291	219	261	197	228	16288	13315	12731	16303	26285	27287	240	225	178	234	292	252
2-hydroxyglutaric acid	126	106	108	113	96	105	134	107	123	109	118	110	129	122	85	79	153	137	141	101	104	133	102	154	136	180	82	160	159	126	103	113	109	99	120	84	81	131	218	242	117	126	108	103	145	66	96	170	143	156	199	151	152	123	105	88	130	100	128	307	220	216	226	263	216	122	105	142	140	91	128
2-hydroxybutanoic acid	471	276	257	214	818	306	243	195	416	168	521	328	379	228	243	426	311	496	292	573	255	321	392	419	291	488	1054	576	605	345	545	936	278	387	215	595	1117	656	1117	622	1145	451	338	442	460	762	358	966	1052	951	917	987	1150	327	425	506	362	441	358	1650	1421	1118	1213	1540	1391	277	315	271	396	317	532
1,5-anhydroglucitol	966	1022	1637	859	1140	1533	1488	1337	1325	1025	1322	844	822	634	754	885	1003	1834	962	1012	1771	1607	1100	425	969	920	1138	630	1225	1583	1708	1511	1535	1599	1549	1180	1460	1097	1015	901	1343	1673	1637	1745	1592	1203	1258	1673	1412	1187	633	910	1332	1091	1335	1190	1624	978	1360	1695	1839	1681	1452	1537	1851	1192	1543	1601	1290	1240	1186
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Time	Quantified m/z	KEGG ID	PubChem ID
xylose	546699	307
valine	313502	144
urea	336356	189
uracil	385816	241
tryptophan	780482	202
tocopherol alpha-	1066526	237
threonine	409568	218
threonic acid	497572	292
threitol	467595	217
tagatose	636627	217
sulfuric acid	282411	227
sucrose	918352	361
stearic acid	787622	117
spermidine	792924	144
serine	395020	218
salicylaldehyde	406586	119
ribulose-5-phosphate	735908	357
ribose-5-phosphate	731096	315
ribitol	575497	217
raffinose	1120886	361
pyruvic acid	211003	174
pyrrole-2-carboxylic acid	394886	240
pyrophosphate	327517	110
putrescine	588119	174
propane-1,3-diol NIST	214380	177
proline	364716	142
phytol	761712	143
phosphate	345365	314
phenylalanine	537804	218
phenol	218927	151
pentitol	563801	307
pelargonic acid	399229	117
palmitic acid	713809	313
p-cresol	280360	165
oxoproline	485935	156
oxalic acid	260513	190
orotic acid	586317	254
ornithine	619548	142
octadecanol	755409	327
norvaline	326715	144
nicotinamide	469827	179
N-methylalanine	286855	130
myristic acid	634414	117
methionine sulfoxide	637588	128
methionine	483560	176
methanolphosphate	289520	241
mannitol	663215	319
maltotriose	1176972	361
maltose	954710	204
malic acid	463180	233
lyxitol	573587	217
lysine	663483	156
linolenic acid	780376	108
linoleic acid	777414	150
leucine	346357	158
lauric acid	547906	117
lactic acid	217657	191
isothreonic acid	489385	292
isomaltose	993307	204
isoleucine	359251	158
inulotriose	1131821	361
inositol-4-monophosphate	846510	315
hydroxylamine	255241	146
homoserine	443878	218
hexose	642640	319
heptadecanoic acid	751309	117
guanosine	954962	324
glycolic acid	227409	177
glycine	368707	248
glycerol-alpha-phosphate	593299	357
glycerol-3-galactoside	805227	204
glyceric acid	377495	189
glutamine	600315	156
glutamic acid	529100	246
glucose-6-phosphate	818275	387
glucose-1-phosphate	594647	217
glucose	675179	217
gluconic acid	693148	333
glucoheptulose	828606	217
galactose-6-phosphate	828102	387
galactinol	1048207	204
fumaric acid	390775	245
fructose-6-phosphate	804279	315
fructose	639442	307
ethanolamine	343800	174
erythronic acid lactone	407495	247
ergosterol	1100305	363
dehydroascorbic acid	633423	173
cytidine-5-monophosphate	849449	142
cystine	804619	218
cyclohexylamine	227945	128
citrulline	622918	157
citric acid	619883	273
citramalic acid	456203	247
capric acid	452386	229
beta-gentiobiose	965352	160
beta-alanine	435564	248
benzoic acid	339067	179
aspartic acid	480387	232
asparagine	553078	188
arachidic acid	856421	117
alpha-ketoglutarate	507392	198
alanine-alanine	522546	116
alanine	244189	116
adenosine-5-monophosphate	1038688	169
adenine	646534	264
acetophenone NIST	238615	105
4-hydroxybenzoate	537925	223
3,6-anhydro-D-galactose	588886	231
3-phosphoglycerate	610734	227
3-hydroxypropionic acid	269265	177
2-ketoisocaproic acid	310761	89
2-ketobutyric acid	225358	89
2-hydroxyglutaric acid	506306	247
2-hydroxybutanoic acid	259536	131
1,5-anhydroglucitol	633969	217
METABOLITES_END
#END