#METABOLOMICS WORKBENCH amitch_20150903_9037731_mwtab.txt DATATRACK_ID:355 STUDY_ID:ST000240 ANALYSIS_ID:AN000371 PROJECT_ID:PR000193
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Global LC-MS of Ozone Stress in Maize: GLCMS
PR:PROJECT_SUMMARY               	Oxidative stress arising from O3 exposure is reducing potential maize yields by
PR:PROJECT_SUMMARY               	to 10%. Yield losses to O3 are projected to as much as double by mid-century,
PR:PROJECT_SUMMARY               	there is thought to be little potential for adaptation to rising O3
PR:PROJECT_SUMMARY               	([O3]) through altered crop management practices. Therefore, the only solution
PR:PROJECT_SUMMARY               	current and future O3-induced yield loss is development of O3 tolerant maize
PR:PROJECT_SUMMARY               	breeding and/or biotechnology. In this project, we will investigate the
PR:PROJECT_SUMMARY               	profiles that underpin O3 sensitivity in maize.
PR:INSTITUTE                     	1201 W. Gregory Dr., Urbana, IL 61801
PR:DEPARTMENT                    	Plant Biology
PR:LAST_NAME                     	Ainsworth
PR:FIRST_NAME                    	Elizabeth
PR:ADDRESS                       	1201 W. Gregory Dr., Urbana, IL 61801
PR:EMAIL                         	ainswort@illinois.edu
PR:PHONE                         	(217) 265-9887
PR:FUNDING_SOURCE                	Southeastern Center for Integrated Metabolomics (SECIM) pilot and feasibility
PR:FUNDING_SOURCE                	NIH U24 DK097209
#STUDY
ST:STUDY_TITLE                   	Global LC-MS of Ozone Stress in Maize: GLCMS
ST:STUDY_TYPE                    	ozone treatment
ST:STUDY_SUMMARY                 	Global LC-MS of maize leaf samples collected from plants grown at ambient and
ST:STUDY_SUMMARY                 	ozone concentrations in replicated field experiment
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	Southeastern Center for Integrated Metabolomics (SECIM)
ST:LAST_NAME                     	Ainsworth
ST:FIRST_NAME                    	Elizabeth
ST:ADDRESS                       	-
ST:EMAIL                         	ainswort@illinois.edu
ST:PHONE                         	-
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	24
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Zea mays
SU:TAXONOMY_ID                   	4577
SU:GENOTYPE_STRAIN               	inbred line B73
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	R10 B73 41021	Ring No:10 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R10 B73 41023	Ring No:10 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R10 B73 41044	Ring No:10 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R13 B73 41321	Ring No:13 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R13 B73 41324	Ring No:13 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R13 B73 41344	Ring No:13 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R14 B73 41421	Ring No:14 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R14 B73 41424	Ring No:14 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R14 B73 41444	Ring No:14 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R1 B73 40104	Ring No:1 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R1 B73 40122	Ring No:1 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R1 B73 40143	Ring No:1 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R2 B73 40204	Ring No:2 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R2 B73 40222	Ring No:2 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R2 B73 40243	Ring No:2 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R5 B73 40520	Ring No:5 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R5 B73 40525	Ring No:5 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R5 B73 40542	Ring No:5 | Treatment:ambient	
SUBJECT_SAMPLE_FACTORS           	-	R6 B73 40620	Ring No:6 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R6 B73 40625	Ring No:6 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R6 B73 40642	Ring No:6 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R9 B73 40921	Ring No:9 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R9 B73 40923	Ring No:9 | Treatment:ozone	
SUBJECT_SAMPLE_FACTORS           	-	R9 B73 40944	Ring No:9 | Treatment:ozone	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:COLLECTION_PROTOCOL_FILENAME  	Collection_summary_ainsworth.txt
#TREATMENT
TR:TREATMENT_SUMMARY             	Maize (inbred line B73) grown at ambient (~40 ppb) and elevated O3
TR:TREATMENT_SUMMARY             	([O3]; 100 ppb).
TR:TREATMENT_PROTOCOL_FILENAME   	Treatment_summary_ainsworth.txt
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_sp_01(maize).pdf
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	Appendix A - Internal Standard Prep GLCMS.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:METHODS_FILENAME              	Metabolomics_LCMSProtocol.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Garrett Lab
AN:DETECTOR_TYPE                 	Orbitrap
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height
MS_METABOLITE_DATA_START
Samples	R10 B73 41021	R10 B73 41023	R10 B73 41044	R13 B73 41321	R13 B73 41324	R13 B73 41344	R14 B73 41421	R14 B73 41424	R14 B73 41444	R1 B73 40104	R1 B73 40122	R1 B73 40143	R2 B73 40204	R2 B73 40222	R2 B73 40243	R5 B73 40520	R5 B73 40525	R5 B73 40542	R6 B73 40620	R6 B73 40625	R6 B73 40642	R9 B73 40921	R9 B73 40923	R9 B73 40944
Factors	Ring No:10 | Treatment:ambient	Ring No:10 | Treatment:ambient	Ring No:10 | Treatment:ambient	Ring No:13 | Treatment:ozone	Ring No:13 | Treatment:ozone	Ring No:13 | Treatment:ozone	Ring No:14 | Treatment:ambient	Ring No:14 | Treatment:ambient	Ring No:14 | Treatment:ambient	Ring No:1 | Treatment:ambient	Ring No:1 | Treatment:ambient	Ring No:1 | Treatment:ambient	Ring No:2 | Treatment:ozone	Ring No:2 | Treatment:ozone	Ring No:2 | Treatment:ozone	Ring No:5 | Treatment:ambient	Ring No:5 | Treatment:ambient	Ring No:5 | Treatment:ambient	Ring No:6 | Treatment:ozone	Ring No:6 | Treatment:ozone	Ring No:6 | Treatment:ozone	Ring No:9 | Treatment:ozone	Ring No:9 | Treatment:ozone	Ring No:9 | Treatment:ozone
2-AMINO-2-METHYLPROPANOATE	47400000.0000	46900000.0000	32900000.0000	62600000.0000	11600000.0000	26300000.0000	14000000.0000	48700000.0000	30900000.0000	52900000.0000	38100000.0000	18400000.0000	39100000.0000	43000000.0000	27300000.0000	5600000.0000	11700000.0000	13900000.0000	13700000.0000	18200000.0000	28700000.0000	39600000.0000	7100000.0000	23900000.0000
3-HYDROXYANTHRANILATE	205000.0000	75100.0000	272000.0000	112000.0000	397000.0000	272000.0000	96200.0000	166000.0000	1240000.0000	173000.0000	269000.0000	261000.0000	3090000.0000	329000.0000	59600.0000	541000.0000	53900.0000	632000.0000	122000.0000	105000.0000	890000.0000	296000.0000	95900.0000	109000.0000
4-COUMARATE	201000.0000	277000.0000	313000.0000	710000.0000	197000.0000	231000.0000	292000.0000	580000.0000	342000.0000	680000.0000	395000.0000	167000.0000	602000.0000	289000.0000	332000.0000	296000.0000	176000.0000	195000.0000	235000.0000	240000.0000	353000.0000	750000.0000	224000.0000	556000.0000
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID	245000.0000	183000.0000	566000.0000	1320000.0000	250000.0000	455000.0000	234000.0000	314000.0000	281000.0000	180000.0000	233000.0000	254000.0000	601000.0000	306000.0000	218000.0000	245000.0000	224000.0000	308000.0000	1730000.0000	1010000.0000	308000.0000	374000.0000	413000.0000	699000.0000
4-HYDROXYBENZOATE	166000.0000	193000.0000	259000.0000	162000.0000	138000.0000	240000.0000	165000.0000	152000.0000	165000.0000	131000.0000	165000.0000	307000.0000	285000.0000	180000.0000	260000.0000	201000.0000	192000.0000	256000.0000	374000.0000	381000.0000	242000.0000	153000.0000	242000.0000	201000.0000
4-HYDROXY-L-PROLINE	807000.0000	890000.0000	883000.0000	593000.0000	603000.0000	419000.0000	398000.0000	635000.0000	763000.0000	1090000.0000	981000.0000	443000.0000	635000.0000	543000.0000	386000.0000	553000.0000	517000.0000	697000.0000	738000.0000	584000.0000	610000.0000	556000.0000	565000.0000	599000.0000
4-IMIDAZOLEACETIC ACID	251000.0000	434000.0000	384000.0000	432000.0000	324000.0000	209000.0000	383000.0000	330000.0000	399000.0000	276000.0000	373000.0000	246000.0000	362000.0000	221000.0000	312000.0000	384000.0000	304000.0000	479000.0000	738000.0000	513000.0000	374000.0000	615000.0000	655000.0000	958000.0000
5-METHYLCYTOSINE HYDROCLORIDE	1400000.0000	1450000.0000	1790000.0000	2280000.0000	1420000.0000	1260000.0000	1570000.0000	1390000.0000	1190000.0000	1520000.0000	1400000.0000	1890000.0000	1600000.0000	1490000.0000	1600000.0000	1770000.0000	1660000.0000	1650000.0000	2030000.0000	2330000.0000	1340000.0000	2240000.0000	1650000.0000	2020000.0000
5^-METHYLTHIOADENOSINE	722000.0000	705000.0000	769000.0000	1060000.0000	631000.0000	553000.0000	542000.0000	821000.0000	1190000.0000	862000.0000	927000.0000	781000.0000	676000.0000	654000.0000	720000.0000	473000.0000	461000.0000	828000.0000	536000.0000	637000.0000	852000.0000	706000.0000	576000.0000	788000.0000
5-OXO-L-PROLINE	1530000.0000	1770000.0000	1260000.0000	4650000.0000	4210000.0000	3330000.0000	2250000.0000	4070000.0000	2730000.0000	474000.0000	587000.0000	438000.0000	711000.0000	512000.0000	443000.0000	456000.0000	488000.0000	827000.0000	583000.0000	565000.0000	517000.0000	1700000.0000	2320000.0000	1600000.0000
AGMATINE SULFATE	976000.0000	5940000.0000	3430000.0000	7560000.0000	4040000.0000	3870000.0000	1270000.0000	2280000.0000	13300000.0000	3690000.0000	9080000.0000	7240000.0000	1150000.0000	809000.0000	2320000.0000	1130000.0000	1710000.0000	12100000.0000	1890000.0000	3840000.0000	5280000.0000	7430000.0000	5110000.0000	16400000.0000
ALLANTOIN	48900.0000	3150000.0000	5220000.0000	80400.0000	7670000.0000	0.0000	2130000.0000	3910000.0000	192000.0000	2660000.0000	1890000.0000	29600.0000	64400.0000	3290000.0000	0.0000	65900.0000	5670000.0000	4720000.0000	63000.0000	5660000.0000	81800.0000	53500.0000	0.0000	53400.0000
arginine	40200.0000	217000.0000	381000.0000	180000.0000	134000.0000	475000.0000	203000.0000	231000.0000	420000.0000	424000.0000	397000.0000	185000.0000	210000.0000	143000.0000	300000.0000	244000.0000	134000.0000	500000.0000	279000.0000	362000.0000	499000.0000	270000.0000	9610000.0000	5740000.0000
BETAINE	1420000000.0000	1310000000.0000	1220000000.0000	1310000000.0000	1300000000.0000	1450000000.0000	1050000000.0000	1180000000.0000	1380000000.0000	1210000000.0000	1120000000.0000	1430000000.0000	1350000000.0000	1250000000.0000	1320000000.0000	1070000000.0000	1180000000.0000	1050000000.0000	1190000000.0000	1150000000.0000	1040000000.0000	1040000000.0000	1100000000.0000	984000000.0000
CAFFEATE	652000.0000	1310000.0000	3280000.0000	277000.0000	4500000.0000	3260000.0000	8880000.0000	493000.0000	3310000.0000	324000.0000	273000.0000	3260000.0000	4000000.0000	850000.0000	1200000.0000	5330000.0000	2550000.0000	3450000.0000	22500000.0000	17700000.0000	4550000.0000	938000.0000	11400000.0000	4790000.0000
Caffeine-D3	1850000.0000	1640000.0000	1820000.0000	1870000.0000	1680000.0000	1670000.0000	1710000.0000	1860000.0000	1770000.0000	1590000.0000	1720000.0000	1600000.0000	1650000.0000	1620000.0000	1740000.0000	1530000.0000	1630000.0000	1660000.0000	1550000.0000	1750000.0000	1700000.0000	1980000.0000	1500000.0000	1830000.0000
CITRAMALATE	366000.0000	268000.0000	390000.0000	411000.0000	241000.0000	271000.0000	297000.0000	554000.0000	236000.0000	439000.0000	446000.0000	475000.0000	277000.0000	399000.0000	281000.0000	462000.0000	452000.0000	495000.0000	301000.0000	327000.0000	464000.0000	425000.0000	713000.0000	596000.0000
CITRATE	9870000.0000	5950000.0000	8210000.0000	11600000.0000	4980000.0000	6480000.0000	7130000.0000	7450000.0000	7500000.0000	9160000.0000	13100000.0000	9070000.0000	8790000.0000	5530000.0000	6920000.0000	8360000.0000	7450000.0000	9600000.0000	9890000.0000	10700000.0000	6190000.0000	12200000.0000	6680000.0000	6040000.0000
CITRULLINE	1360000.0000	2080000.0000	2400000.0000	7150000.0000	2490000.0000	7320000.0000	5290000.0000	7520000.0000	3750000.0000	5830000.0000	4220000.0000	1890000.0000	10400000.0000	4670000.0000	4330000.0000	3360000.0000	2600000.0000	2350000.0000	7140000.0000	5130000.0000	5700000.0000	2220000.0000	3960000.0000	2690000.0000
Creatine-D3	722000.0000	770000.0000	736000.0000	845000.0000	614000.0000	665000.0000	629000.0000	679000.0000	719000.0000	720000.0000	740000.0000	647000.0000	687000.0000	661000.0000	656000.0000	600000.0000	679000.0000	674000.0000	728000.0000	652000.0000	721000.0000	840000.0000	688000.0000	816000.0000
CYTOSINE	368000.0000	416000.0000	450000.0000	377000.0000	376000.0000	399000.0000	351000.0000	353000.0000	322000.0000	351000.0000	411000.0000	511000.0000	432000.0000	441000.0000	399000.0000	373000.0000	365000.0000	463000.0000	341000.0000	473000.0000	298000.0000	444000.0000	428000.0000	440000.0000
D-MANNOSAMINE	125000000.0000	162000000.0000	154000000.0000	210000000.0000	101000000.0000	78000000.0000	128000000.0000	180000000.0000	135000000.0000	230000000.0000	221000000.0000	89300000.0000	140000000.0000	126000000.0000	124000000.0000	114000000.0000	152000000.0000	182000000.0000	107000000.0000	106000000.0000	153000000.0000	155000000.0000	77300000.0000	127000000.0000
D-PANTOTHENIC ACID	104000.0000	1090000.0000	1320000.0000	776000.0000	159000.0000	257000.0000	92200.0000	849000.0000	98500.0000	131000.0000	86500.0000	109000.0000	411000.0000	826000.0000	1120000.0000	111000.0000	84100.0000	819000.0000	540000.0000	635000.0000	257000.0000	397000.0000	277000.0000	486000.0000
FERULATE	678000.0000	1190000.0000	1200000.0000	839000.0000	711000.0000	799000.0000	1490000.0000	1290000.0000	1510000.0000	985000.0000	1580000.0000	1010000.0000	1370000.0000	1270000.0000	730000.0000	1220000.0000	835000.0000	1230000.0000	1760000.0000	1590000.0000	1030000.0000	974000.0000	1770000.0000	1100000.0000
GALACTITOL	1420000.0000	2330000.0000	2790000.0000	1900000.0000	2540000.0000	1570000.0000	2050000.0000	3650000.0000	5400000.0000	2690000.0000	3070000.0000	1970000.0000	12000000.0000	1670000.0000	1840000.0000	4600000.0000	2470000.0000	4070000.0000	3070000.0000	1360000.0000	10200000.0000	2350000.0000	2160000.0000	1580000.0000
Glutamine	32400000.0000	44700000.0000	29300000.0000	26900000.0000	13900000.0000	30600000.0000	46100000.0000	73900000.0000	42500000.0000	38300000.0000	41600000.0000	14400000.0000	59200000.0000	33800000.0000	25900000.0000	26300000.0000	19100000.0000	25000000.0000	32100000.0000	28300000.0000	31500000.0000	12700000.0000	15700000.0000	11100000.0000
GUANOSINE	9180000.0000	8750000.0000	8510000.0000	7980000.0000	4340000.0000	7400000.0000	6600000.0000	9430000.0000	7320000.0000	10400000.0000	9800000.0000	7310000.0000	9650000.0000	8760000.0000	8400000.0000	4810000.0000	6280000.0000	5610000.0000	5630000.0000	5430000.0000	6670000.0000	9170000.0000	3100000.0000	7000000.0000
HISTAMINE	149000.0000	190000.0000	443000.0000	273000.0000	188000.0000	141000.0000	310000.0000	307000.0000	159000.0000	85500.0000	237000.0000	114000.0000	119000.0000	71300.0000	59600.0000	188000.0000	146000.0000	312000.0000	129000.0000	149000.0000	243000.0000	278000.0000	269000.0000	799000.0000
HYPOXANTHINE	171000.0000	263000.0000	889000.0000	395000.0000	178000.0000	113000.0000	68500.0000	594000.0000	280000.0000	310000.0000	574000.0000	39200.0000	169000.0000	103000.0000	53400.0000	65700.0000	311000.0000	176000.0000	223000.0000	478000.0000	229000.0000	457000.0000	166000.0000	655000.0000
L-ALANINE	97600000.0000	66700000.0000	59200000.0000	62000000.0000	61900000.0000	84300000.0000	56500000.0000	69800000.0000	72500000.0000	51200000.0000	51700000.0000	41600000.0000	57400000.0000	54500000.0000	39500000.0000	23300000.0000	32200000.0000	30400000.0000	51900000.0000	56900000.0000	48800000.0000	33400000.0000	35700000.0000	29300000.0000
L-ASPARAGINE	1510000.0000	1340000.0000	916000.0000	1520000.0000	716000.0000	1630000.0000	1200000.0000	2980000.0000	1550000.0000	4690000.0000	1730000.0000	598000.0000	1660000.0000	1120000.0000	761000.0000	1060000.0000	648000.0000	928000.0000	1520000.0000	1090000.0000	1030000.0000	687000.0000	560000.0000	597000.0000
L-ASPARTATE	18100000.0000	24700000.0000	22400000.0000	23800000.0000	21400000.0000	22700000.0000	15600000.0000	25700000.0000	17500000.0000	31800000.0000	28900000.0000	19400000.0000	27800000.0000	32000000.0000	29200000.0000	16000000.0000	22800000.0000	22000000.0000	28000000.0000	34200000.0000	27400000.0000	14600000.0000	17100000.0000	16400000.0000
LEUCINE	22800000.0000	21400000.0000	17100000.0000	30800000.0000	21500000.0000	30800000.0000	25100000.0000	21900000.0000	28700000.0000	31000000.0000	18200000.0000	11800000.0000	33600000.0000	13500000.0000	17900000.0000	19700000.0000	11600000.0000	12600000.0000	20700000.0000	19400000.0000	17300000.0000	18800000.0000	13800000.0000	14700000.0000
L-HISTIDINE	2690000.0000	4960000.0000	3970000.0000	4840000.0000	3410000.0000	5910000.0000	5280000.0000	6730000.0000	4660000.0000	5230000.0000	4430000.0000	1430000.0000	7490000.0000	3240000.0000	3340000.0000	3010000.0000	2350000.0000	2720000.0000	4490000.0000	3880000.0000	3300000.0000	2470000.0000	2540000.0000	1880000.0000
L-LYSINE	2630000.0000	2630000.0000	2470000.0000	4290000.0000	2260000.0000	2630000.0000	2470000.0000	2760000.0000	3110000.0000	2600000.0000	1960000.0000	1590000.0000	3590000.0000	1950000.0000	1940000.0000	1460000.0000	1310000.0000	1570000.0000	2100000.0000	2420000.0000	2020000.0000	2800000.0000	1690000.0000	3000000.0000
L-ORNITHINE	703000.0000	530000.0000	514000.0000	800000.0000	1020000.0000	625000.0000	574000.0000	681000.0000	747000.0000	547000.0000	386000.0000	218000.0000	804000.0000	263000.0000	152000.0000	533000.0000	341000.0000	518000.0000	425000.0000	267000.0000	358000.0000	453000.0000	508000.0000	304000.0000
L-SERINE	2030000.0000	4380000.0000	3020000.0000	3560000.0000	2800000.0000	4330000.0000	4100000.0000	4530000.0000	3680000.0000	3270000.0000	3430000.0000	1650000.0000	4770000.0000	3070000.0000	2340000.0000	1410000.0000	1560000.0000	2540000.0000	4270000.0000	3490000.0000	2500000.0000	1620000.0000	1650000.0000	1520000.0000
L-THREONINE	33400000.0000	38800000.0000	24500000.0000	38600000.0000	23400000.0000	35000000.0000	26400000.0000	40800000.0000	35200000.0000	39500000.0000	36800000.0000	21200000.0000	35900000.0000	32000000.0000	28200000.0000	16600000.0000	20300000.0000	20000000.0000	31100000.0000	34200000.0000	25200000.0000	16800000.0000	14800000.0000	14200000.0000
MANNOSE	56800000.0000	74400000.0000	64000000.0000	85000000.0000	55800000.0000	43500000.0000	71400000.0000	85900000.0000	63900000.0000	111000000.0000	98100000.0000	40600000.0000	50000000.0000	53500000.0000	57800000.0000	62600000.0000	71300000.0000	93600000.0000	46300000.0000	46800000.0000	62500000.0000	70400000.0000	46800000.0000	63400000.0000
METHYL BETA-D-GALACTOSIDE	3640000.0000	3480000.0000	3570000.0000	2200000.0000	3010000.0000	2760000.0000	3260000.0000	3490000.0000	4120000.0000	2740000.0000	3790000.0000	3090000.0000	4720000.0000	3470000.0000	2990000.0000	3550000.0000	3730000.0000	4270000.0000	5830000.0000	5800000.0000	5870000.0000	2610000.0000	3020000.0000	2600000.0000
NICOTINAMIDE	10700000.0000	7050000.0000	7990000.0000	3990000.0000	1010000.0000	3930000.0000	1410000.0000	7970000.0000	7470000.0000	6900000.0000	10700000.0000	6970000.0000	3830000.0000	6800000.0000	6510000.0000	1700000.0000	2780000.0000	4620000.0000	2140000.0000	1500000.0000	3790000.0000	2580000.0000	2850000.0000	2320000.0000
NICOTINATE	17600000.0000	16800000.0000	14600000.0000	29700000.0000	4900000.0000	11100000.0000	7410000.0000	19400000.0000	11900000.0000	18200000.0000	18100000.0000	10600000.0000	13500000.0000	16200000.0000	12300000.0000	2700000.0000	5850000.0000	7770000.0000	7590000.0000	6450000.0000	9470000.0000	10000000.0000	4140000.0000	7290000.0000
N-METHYL-D-ASPARTIC ACID	243000000.0000	305000000.0000	281000000.0000	259000000.0000	208000000.0000	224000000.0000	199000000.0000	250000000.0000	232000000.0000	271000000.0000	277000000.0000	190000000.0000	254000000.0000	244000000.0000	206000000.0000	142000000.0000	184000000.0000	172000000.0000	187000000.0000	229000000.0000	213000000.0000	156000000.0000	142000000.0000	145000000.0000
Phenylalanine	49500000.0000	39700000.0000	35900000.0000	71400000.0000	41800000.0000	50800000.0000	48800000.0000	41200000.0000	60700000.0000	59300000.0000	38500000.0000	26200000.0000	53200000.0000	23400000.0000	33400000.0000	49800000.0000	27300000.0000	28400000.0000	29900000.0000	35000000.0000	33300000.0000	54000000.0000	29200000.0000	45000000.0000
PHENYLETHANOLAMINE	4810000.0000	5340000.0000	7040000.0000	6260000.0000	5660000.0000	4520000.0000	8200000.0000	4210000.0000	7330000.0000	5790000.0000	6510000.0000	5250000.0000	15200000.0000	2830000.0000	6820000.0000	4830000.0000	3870000.0000	6540000.0000	12100000.0000	12400000.0000	5450000.0000	9100000.0000	6910000.0000	7060000.0000
PHOSPHOCHOLINE	2830000.0000	2560000.0000	2670000.0000	969000.0000	6400000.0000	3060000.0000	2260000.0000	2920000.0000	2020000.0000	1000000.0000	1710000.0000	3720000.0000	4690000.0000	7120000.0000	2610000.0000	3200000.0000	3940000.0000	2060000.0000	5450000.0000	5000000.0000	4600000.0000	3140000.0000	6950000.0000	7890000.0000
Proline	25600000.0000	15500000.0000	19500000.0000	27900000.0000	14400000.0000	16900000.0000	10800000.0000	18400000.0000	17700000.0000	12200000.0000	13500000.0000	12800000.0000	14100000.0000	10100000.0000	10100000.0000	5200000.0000	7120000.0000	7660000.0000	12200000.0000	13000000.0000	10900000.0000	16400000.0000	11300000.0000	18700000.0000
PUTRESCINE	11000000.0000	13400000.0000	12700000.0000	6840000.0000	9580000.0000	18800000.0000	33100000.0000	29500000.0000	13100000.0000	25900000.0000	28600000.0000	9640000.0000	17000000.0000	12700000.0000	22700000.0000	26700000.0000	17300000.0000	26000000.0000	15100000.0000	14800000.0000	24200000.0000	4590000.0000	16000000.0000	6900000.0000
QUINATE	1860000.0000	2040000.0000	2280000.0000	2410000.0000	2370000.0000	2270000.0000	2260000.0000	2850000.0000	2110000.0000	2250000.0000	1720000.0000	2330000.0000	2260000.0000	2320000.0000	2160000.0000	3070000.0000	2530000.0000	2510000.0000	2090000.0000	1760000.0000	2590000.0000	3080000.0000	2570000.0000	2510000.0000
RIBOFLAVIN	984000.0000	889000.0000	987000.0000	1350000.0000	750000.0000	1000000.0000	755000.0000	1120000.0000	824000.0000	1070000.0000	913000.0000	1090000.0000	1030000.0000	1080000.0000	1040000.0000	694000.0000	833000.0000	844000.0000	1060000.0000	1060000.0000	884000.0000	1070000.0000	777000.0000	874000.0000
(R)-MALATE	12100000.0000	6140000.0000	7130000.0000	14100000.0000	8180000.0000	8530000.0000	10100000.0000	8350000.0000	8090000.0000	15500000.0000	13700000.0000	12200000.0000	11500000.0000	9010000.0000	11200000.0000	12900000.0000	12200000.0000	12800000.0000	12600000.0000	16500000.0000	11400000.0000	17900000.0000	12200000.0000	12100000.0000
SUCROSE	13600000.0000	21000000.0000	20200000.0000	8360000.0000	21200000.0000	22500000.0000	27600000.0000	19600000.0000	21600000.0000	17500000.0000	18200000.0000	15300000.0000	22400000.0000	20300000.0000	19000000.0000	27600000.0000	24600000.0000	24400000.0000	21200000.0000	19400000.0000	24500000.0000	15300000.0000	22900000.0000	16500000.0000
Tryptophan	16800000.0000	27100000.0000	26200000.0000	26100000.0000	27300000.0000	36900000.0000	39700000.0000	21200000.0000	33700000.0000	40100000.0000	32100000.0000	13000000.0000	47200000.0000	15300000.0000	37200000.0000	32200000.0000	21200000.0000	24800000.0000	42400000.0000	28700000.0000	23500000.0000	15700000.0000	23300000.0000	12700000.0000
Tryptophan-2_3_3-D3	11500000.0000	12800000.0000	13200000.0000	12900000.0000	11200000.0000	12000000.0000	12300000.0000	11400000.0000	11200000.0000	12300000.0000	12800000.0000	11400000.0000	12500000.0000	11500000.0000	12800000.0000	11500000.0000	12300000.0000	12500000.0000	12200000.0000	13000000.0000	13000000.0000	12800000.0000	11600000.0000	12900000.0000
Tryptophan-NH3	5290000.0000	8540000.0000	7950000.0000	7790000.0000	8590000.0000	12100000.0000	12500000.0000	6360000.0000	10400000.0000	12200000.0000	9780000.0000	3940000.0000	15200000.0000	4850000.0000	11700000.0000	10100000.0000	6550000.0000	7760000.0000	13400000.0000	9080000.0000	7360000.0000	4840000.0000	7420000.0000	3900000.0000
URATE	148000.0000	134000.0000	600000.0000	74700.0000	189000.0000	81200.0000	168000.0000	158000.0000	173000.0000	77900.0000	254000.0000	99700.0000	96000.0000	156000.0000	72200.0000	56300.0000	182000.0000	183000.0000	104000.0000	540000.0000	310000.0000	262000.0000	97800.0000	142000.0000
5-METHYLTHIOADENOSINE	7.22E+05	7.05E+05	7.69E+05	1.06E+06	6.31E+05	5.53E+05	5.42E+05	8.21E+05	1.19E+06	8.62E+05	9.27E+05	7.81E+05	6.76E+05	6.54E+05	7.20E+05	4.73E+05	4.61E+05	8.28E+05	5.36E+05	6.37E+05	8.52E+05	7.06E+05	5.76E+05	7.88E+05
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
2-AMINO-2-METHYLPROPANOATE	104.0714	0.86	UFLORIDA_MS_RI	6119				UFLORIDA_FEATURE
3-HYDROXYANTHRANILATE	154.0500	6.30	UFLORIDA_MS_RI	86				UFLORIDA_FEATURE
4-COUMARATE		8.28	UFLORIDA_MS_RI	637542				UFLORIDA_FEATURE
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID	190.0499	7.07	UFLORIDA_MS_RI	3845				UFLORIDA_FEATURE
4-HYDROXYBENZOATE		7.37	UFLORIDA_MS_RI	135				UFLORIDA_FEATURE
4-HYDROXY-L-PROLINE	132.0657	0.80	UFLORIDA_MS_RI	69248				UFLORIDA_FEATURE
4-IMIDAZOLEACETIC ACID	127.0504	1.11	UFLORIDA_MS_RI	96215				UFLORIDA_FEATURE
5-METHYLCYTOSINE HYDROCLORIDE		1.14	UFLORIDA_MS_RI	65040				UFLORIDA_FEATURE
5'-METHYLTHIOADENOSINE	298.0970	6.75	UFLORIDA_MS_RI	439176				UFLORIDA_FEATURE
5-OXO-L-PROLINE		1.9	UFLORIDA_MS_RI	7405				UFLORIDA_FEATURE
AGMATINE SULFATE	131.1294	0.78	UFLORIDA_MS_RI	199				UFLORIDA_FEATURE
ALLANTOIN		0.80	UFLORIDA_MS_RI	204				UFLORIDA_FEATURE
arginine	175.119							UFLORIDA_FEATURE
BETAINE	118.0867	0.86	UFLORIDA_MS_RI	247				UFLORIDA_FEATURE
CAFFEATE	181.0497	7.73	UFLORIDA_MS_RI	1549111				UFLORIDA_FEATURE
Caffeine-D3		6.74	UFLORIDA_MS_RI	13001298				UFLORIDA_FEATURE
CITRAMALATE		2.23	UFLORIDA_MS_RI	1081				UFLORIDA_FEATURE
CITRATE		1.92	UFLORIDA_MS_RI	311				UFLORIDA_FEATURE
CITRULLINE		0.84	UFLORIDA_MS_RI	9750				UFLORIDA_FEATURE
Creatine-D3		0.95	UFLORIDA_MS_RI					UFLORIDA_FEATURE
CYTOSINE		0.81	UFLORIDA_MS_RI	597				UFLORIDA_FEATURE
D-MANNOSAMINE	180.0867	0.81	UFLORIDA_MS_RI	440049				UFLORIDA_FEATURE
D-PANTOTHENIC ACID		5.94	UFLORIDA_MS_RI	6613				UFLORIDA_FEATURE
FERULATE	195.0652	8.43	UFLORIDA_MS_RI	445858				UFLORIDA_FEATURE
GALACTITOL	205.0684	0.79	UFLORIDA_MS_RI	11850				UFLORIDA_FEATURE
Glutamine		0.79	UFLORIDA_MS_RI	5961				UFLORIDA_FEATURE
GUANOSINE	284.0989	6.01	UFLORIDA_MS_RI	6802				UFLORIDA_FEATURE
HISTAMINE	112.0874	0.75	UFLORIDA_MS_RI	774				UFLORIDA_FEATURE
HYPOXANTHINE		2.05	UFLORIDA_MS_RI	790				UFLORIDA_FEATURE
L-ALANINE	90.0557	0.78	UFLORIDA_MS_RI	5950				UFLORIDA_FEATURE
L-ASPARAGINE		0.79	UFLORIDA_MS_RI	6267				UFLORIDA_FEATURE
L-ASPARTATE		0.79	UFLORIDA_MS_RI	5960				UFLORIDA_FEATURE
LEUCINE		2.6	UFLORIDA_MS_RI	857				UFLORIDA_FEATURE
L-HISTIDINE		0.78	UFLORIDA_MS_RI	6274				UFLORIDA_FEATURE
L-LYSINE		0.68	UFLORIDA_MS_RI	5962				UFLORIDA_FEATURE
L-ORNITHINE		0.68	UFLORIDA_MS_RI	6262				UFLORIDA_FEATURE
L-SERINE		0.79	UFLORIDA_MS_RI	5951				UFLORIDA_FEATURE
L-THREONINE		0.8	UFLORIDA_MS_RI	6288				UFLORIDA_FEATURE
MANNOSE		0.77	UFLORIDA_MS_RI	18950				UFLORIDA_FEATURE
METHYL BETA-D-GALACTOSIDE		1.00	UFLORIDA_MS_RI	94214				UFLORIDA_FEATURE
NICOTINAMIDE		1.75	UFLORIDA_MS_RI	936				UFLORIDA_FEATURE
NICOTINATE		1.57	UFLORIDA_MS_RI	938				UFLORIDA_FEATURE
N-METHYL-D-ASPARTIC ACID		0.84	UFLORIDA_MS_RI	22880				UFLORIDA_FEATURE
Phenylalanine		5.57	UFLORIDA_MS_RI	6140				UFLORIDA_FEATURE
PHENYLETHANOLAMINE	138.0915	5.20	UFLORIDA_MS_RI	1000				UFLORIDA_FEATURE
PHOSPHOCHOLINE		0.8	UFLORIDA_MS_RI	1014				UFLORIDA_FEATURE
Proline		0.92	UFLORIDA_MS_RI	614				UFLORIDA_FEATURE
PUTRESCINE		0.67	UFLORIDA_MS_RI	1045				UFLORIDA_FEATURE
QUINATE	193.0708	0.85	UFLORIDA_MS_RI	6508				UFLORIDA_FEATURE
RIBOFLAVIN	377.1457	7.30	UFLORIDA_MS_RI	493570				UFLORIDA_FEATURE
(R)-MALATE		1.13	UFLORIDA_MS_RI	92824				UFLORIDA_FEATURE
SUCROSE	365.1055	0.92	UFLORIDA_MS_RI	5988				UFLORIDA_FEATURE
Tryptophan		6.45	UFLORIDA_MS_RI	6305				UFLORIDA_FEATURE
Tryptophan-2,3,3-D3		6.44	UFLORIDA_MS_RI					UFLORIDA_FEATURE
Tryptophan-NH3		6.45	UFLORIDA_MS_RI					UFLORIDA_FEATURE
URATE		1.86	UFLORIDA_MS_RI	1175				UFLORIDA_FEATURE
5^-METHYLTHIOADENOSINE							
Tryptophan-2_3_3-D3							
5-METHYLTHIOADENOSINE	298.097	6.75	439176				
METABOLITES_END
#END