#METABOLOMICS WORKBENCH amitch_20170113_094629 DATATRACK_ID:818 STUDY_ID:ST000572 ANALYSIS_ID:AN000882 PROJECT_ID:PR000420
VERSION             	1
CREATED_ON             	March 16, 2017, 2:56 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of Shark Bay stromatolites
PR:PROJECT_TYPE                  	global metabolomics
PR:PROJECT_SUMMARY               	screening two stromatolite forming mats for global profile of metabolites
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Microbiology and Cell Science
PR:LABORATORY                    	Jamie Foster
PR:LAST_NAME                     	Foster
PR:FIRST_NAME                    	Jamie
PR:ADDRESS                       	Space Life Science Lab, 505 Odyssey Way, Merritt Island, FL 32953
PR:EMAIL                         	jfoster@ufl.edu
PR:PHONE                         	321-525-1047
PR:FUNDING_SOURCE                	NASA Astrobiology grant project 117514
#STUDY
ST:STUDY_TITLE                   	Metabolomics of Shark Bay stromatolites
ST:STUDY_TYPE                    	comparison of two microbial mat types
ST:STUDY_SUMMARY                 	microbial mats were collected from Shark Bay, Western Australia and we want to
ST:STUDY_SUMMARY                 	compare two mat types from this site.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LABORATORY                    	Jamie foster
ST:LAST_NAME                     	Foster
ST:FIRST_NAME                    	Jamie
ST:ADDRESS                       	Space Life Science Lab 505 Odyssey Way, merritt Island, FL 32953
ST:EMAIL                         	jfoster@ufl.edu
ST:PHONE                         	321-525-1047
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	30
ST:STUDY_COMMENTS                	3 groups - three different microbial mat types 30 samples - 10 samples per group
#SUBJECT
SU:SUBJECT_TYPE                  	bacterial microbial community
SU:SUBJECT_SPECIES               	Mixed
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	SCM1	microbial community type:colloform stromatolite forming mat	Sample Amount mg=189; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM2	microbial community type:colloform stromatolite forming mat	Sample Amount mg=169; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM3	microbial community type:colloform stromatolite forming mat	Sample Amount mg=180; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM4	microbial community type:colloform stromatolite forming mat	Sample Amount mg=163; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM5	microbial community type:colloform stromatolite forming mat	Sample Amount mg=138; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM6	microbial community type:colloform stromatolite forming mat	Sample Amount mg=158; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM7	microbial community type:colloform stromatolite forming mat	Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM8	microbial community type:colloform stromatolite forming mat	Sample Amount mg=147; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM9	microbial community type:colloform stromatolite forming mat	Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SCM10	microbial community type:colloform stromatolite forming mat	Sample Amount mg=235; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM1	microbial community type:smooth stromatolite forming mat	Sample Amount mg=225; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM2	microbial community type:smooth stromatolite forming mat	Sample Amount mg=182; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM3	microbial community type:smooth stromatolite forming mat	Sample Amount mg=135; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM4	microbial community type:smooth stromatolite forming mat	Sample Amount mg=158; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM5	microbial community type:smooth stromatolite forming mat	Sample Amount mg=151; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM6	microbial community type:smooth stromatolite forming mat	Sample Amount mg=122; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM7	microbial community type:smooth stromatolite forming mat	Sample Amount mg=160; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM8	microbial community type:smooth stromatolite forming mat	Sample Amount mg=156; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM9	microbial community type:smooth stromatolite forming mat	Sample Amount mg=124; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SSM10	microbial community type:smooth stromatolite forming mat	Sample Amount mg=162; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM1	microbial community type:pustular stromatolite forming mat	Sample Amount mg=148; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM2	microbial community type:pustular stromatolite forming mat	Sample Amount mg=129; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM3	microbial community type:pustular stromatolite forming mat	Sample Amount mg=107; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM4	microbial community type:pustular stromatolite forming mat	Sample Amount mg=157; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM5	microbial community type:pustular stromatolite forming mat	Sample Amount mg=152; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM6	microbial community type:pustular stromatolite forming mat	Sample Amount mg=105; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM7	microbial community type:pustular stromatolite forming mat	Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM8	microbial community type:pustular stromatolite forming mat	Sample Amount mg=170; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM9	microbial community type:pustular stromatolite forming mat	Sample Amount mg=130; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
SUBJECT_SAMPLE_FACTORS           	-	SPM10	microbial community type:pustular stromatolite forming mat	Sample Amount mg=203; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016
#COLLECTION
CO:COLLECTION_SUMMARY            	field collected samples from Shark Bay, Australia
CO:COLLECTION_PROTOCOL_FILENAME  	Shark Bay microbial mats
CO:COLLECTION_PROTOCOL_COMMENTS  	collected using sterile scalpel and placed immediatelyl into RNAlater - frozen
CO:COLLECTION_PROTOCOL_COMMENTS  	at -20C in field (2 weeks) - back in lab stored at -80C
CO:SAMPLE_TYPE                   	microbial community - biofilm
CO:COLLECTION_LOCATION           	Hamelin Pool, Shark Bay Western Australia
CO:COLLECTION_TIME               	12PM
CO:STORAGE_CONDITIONS            	RNALater
CO:COLLECTION_VIALS              	nalgene container
#TREATMENT
TR:TREATMENT_SUMMARY             	no treatment; natural field collected samples
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	None
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Metabolomics_LCMSProtocol_plasma.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Scientific-Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:METHODS_FILENAME              	Metabolomics_LCMSProtocol_plasma.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Garrett Lab
AN:ANALYSIS_PROTOCOL_FILE        	Metabolomics_LCMSProtocol_plasma.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak height
MS_METABOLITE_DATA_START
Samples	SCM9	SCM4	SCM1	SCM3	SCM6	SCM2	SCM7	SCM8	SSM6	SSM2	SSM4	SSM5	SCM5	SSM3	SCM10	SPM2	SPM5	SSM8	SPM1	SSM7	SSM10	SPM4	SSM9	SPM6	SPM9	SPM7	SPM10	SPM8	SPM3
Factors	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:colloform stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:smooth stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat	microbial community type:pustular stromatolite forming mat
2,4-DIHYDROXYPTERIDINE	40300.00	26000.00	33800.00	47000.00	26100.00	40300.00	45200.00	35800.00	18700.00	23400.00	29100.00	22600.00	31900.00	28300.00	30400.00	20500.00	24800.00	18500.00	27300.00	22700.00	24600.00	25700.00	22900.00	25200.00	26800.00	22800.00	26300.00	33500.00	25400.00
3-(2-HYDROXYPHENYL)PROPANOATE	51400.00	48500.00	76100.00	61900.00	53300.00	59400.00	52600.00	47000.00	33100.00	38900.00	42100.00	38800.00	59300.00	42900.00	52000.00	28700.00	45900.00	40700.00	35300.00	35500.00	44400.00	40100.00	43700.00	37600.00	33100.00	39400.00	39300.00	43500.00	34200.00
3-Aminosalicylic acid	21100.00	23700.00	24500.00	24700.00	27200.00	25000.00	22500.00	17700.00	22400.00	20500.00	27000.00	28200.00	30700.00	28400.00	24400.00	30500.00	31700.00	20000.00	27500.00	17700.00	23300.00	33500.00	22900.00	23600.00	22700.00	22200.00	21900.00	22200.00	29900.00
3-Hydroxydecanoic acid	3770000.00	2210000.00	3170000.00	2860000.00	2310000.00	1920000.00	4050000.00	1910000.00	2390000.00	1640000.00	2760000.00	3200000.00	2280000.00	2680000.00	3530000.00	1450000.00	1770000.00	3360000.00	1890000.00	2900000.00	2720000.00	1490000.00	1960000.00	1380000.00	1690000.00	1620000.00	1570000.00	2060000.00	1860000.00
3-methyladipic acid	480000.00	601000.00	498000.00	806000.00	596000.00	860000.00	715000.00	604000.00	388000.00	431000.00	504000.00	391000.00	586000.00	486000.00	431000.00	326000.00	472000.00	409000.00	442000.00	378000.00	378000.00	417000.00	389000.00	461000.00	466000.00	499000.00	413000.00	476000.00	351000.00
3-SULFINO-L-ALANINE	263000.00	216000.00	233000.00	354000.00	272000.00	259000.00	389000.00	245000.00	329000.00	298000.00	343000.00	257000.00	254000.00	307000.00	250000.00	261000.00	258000.00	255000.00	285000.00	339000.00	306000.00	289000.00	237000.00	246000.00	252000.00	269000.00	231000.00	312000.00	221000.00
3-tert-Butyladipic acid	1330000.00	1190000.00	1220000.00	1570000.00	1450000.00	1420000.00	1460000.00	1120000.00	945000.00	1050000.00	1220000.00	1080000.00	1500000.00	1180000.00	1240000.00	793000.00	1210000.00	852000.00	1130000.00	874000.00	1180000.00	1080000.00	1120000.00	1190000.00	1040000.00	948000.00	1090000.00	1270000.00	1050000.00
4-HYDROXYBENZALDEHYDE	152000.00	158000.00	137000.00	197000.00	182000.00	302000.00	161000.00	165000.00	145000.00	145000.00	140000.00	149000.00	203000.00	171000.00	134000.00	145000.00	134000.00	140000.00	164000.00	139000.00	130000.00	134000.00	137000.00	140000.00	142000.00	139000.00	130000.00	146000.00	143000.00
4-oxoproline	1880000.00	1780000.00	2190000.00	2660000.00	2130000.00	2160000.00	2810000.00	2010000.00	1690000.00	2010000.00	1960000.00	1800000.00	2200000.00	2030000.00	1800000.00	1290000.00	1640000.00	1540000.00	1610000.00	1710000.00	1940000.00	1710000.00	2060000.00	1690000.00	1420000.00	1400000.00	1380000.00	1560000.00	1440000.00
6-Hydroxycaproic acid	148000.00	165000.00	190000.00	171000.00	159000.00	165000.00	153000.00	157000.00	124000.00	125000.00	125000.00	120000.00	162000.00	118000.00	167000.00	96200.00	94900.00	125000.00	110000.00	134000.00	126000.00	105000.00	123000.00	104000.00	131000.00	91300.00	99500.00	99300.00	101000.00
ADENINE	473000.00	295000.00	463000.00	468000.00	353000.00	431000.00	363000.00	301000.00	474000.00	425000.00	600000.00	581000.00	432000.00	673000.00	460000.00	184000.00	307000.00	667000.00	146000.00	585000.00	634000.00	157000.00	408000.00	201000.00	223000.00	166000.00	188000.00	315000.00	303000.00
ALDOPENTOSE	229000.00	198000.00	196000.00	309000.00	269000.00	246000.00	251000.00	213000.00	192000.00	232000.00	238000.00	194000.00	254000.00	288000.00	264000.00	94600.00	112000.00	173000.00	107000.00	214000.00	249000.00	131000.00	250000.00	157000.00	189000.00	136000.00	120000.00	156000.00	135000.00
ANTHRANILATE	97400.00	44000.00	69500.00	51900.00	50500.00	40800.00	85700.00	39500.00	47300.00	58800.00	80500.00	45400.00	40200.00	61500.00	50400.00	57200.00	59800.00	85600.00	199000.00	66400.00	61500.00	47600.00	44700.00	35400.00	23600.00	31600.00	28800.00	44000.00	58400.00
ASPARTATE	1960000.00	1730000.00	2050000.00	1840000.00	1720000.00	1630000.00	1760000.00	1390000.00	1800000.00	2200000.00	1680000.00	2280000.00	1700000.00	1500000.00	1600000.00	2290000.00	1810000.00	1640000.00	1640000.00	2130000.00	1670000.00	2140000.00	1620000.00	1900000.00	1750000.00	2080000.00	2030000.00	1930000.00	2000000.00
BOC-L-Tyrosine_R1	94600000.00	91300000.00	92700000.00	89700000.00	89500000.00	86500000.00	88700000.00	92500000.00	90900000.00	93400000.00	89700000.00	90700000.00	88400000.00	92500000.00	92300000.00	94700000.00	88700000.00	100000000.00	97300000.00	94400000.00	92200000.00	93400000.00	90400000.00	94900000.00	91700000.00	87800000.00	89500000.00	87500000.00	89500000.00
BOC-L-Tyrosine_R2	82300000.00	81500000.00	79300000.00	78200000.00	77300000.00	74200000.00	78900000.00	79600000.00	80200000.00	81700000.00	79400000.00	80600000.00	75300000.00	80400000.00	82700000.00	81600000.00	76700000.00	85500000.00	85000000.00	81900000.00	80300000.00	82400000.00	78300000.00	83500000.00	79600000.00	78000000.00	79200000.00	77900000.00	80800000.00
C6H12O6-HEXOSE/KETOSE/INOSITOL	371000.00	355000.00	335000.00	437000.00	345000.00	408000.00	409000.00	412000.00	320000.00	459000.00	385000.00	334000.00	392000.00	482000.00	331000.00	697000.00	592000.00	282000.00	849000.00	372000.00	425000.00	1050000.00	423000.00	888000.00	915000.00	794000.00	618000.00	885000.00	733000.00
CITRATE	117000000.00	121000000.00	118000000.00	132000000.00	130000000.00	135000000.00	120000000.00	119000000.00	153000000.00	142000000.00	149000000.00	159000000.00	133000000.00	147000000.00	119000000.00	223000000.00	198000000.00	163000000.00	171000000.00	176000000.00	165000000.00	226000000.00	144000000.00	229000000.00	167000000.00	198000000.00	223000000.00	211000000.00	198000000.00
CITRIC ACID-13C6	2530000.00	962000.00	1010000.00	1300000.00	1670000.00	4090000.00	1260000.00	872000.00	1140000.00	1020000.00	965000.00	1460000.00	2040000.00	632000.00	893000.00	4000000.00	1910000.00	3030000.00	1270000.00	7510000.00	1590000.00	7330000.00	2020000.00	3140000.00	1330000.00	1910000.00	3560000.00	5040000.00	2640000.00
DEOXYURIDINE	143000.00	97900.00	114000.00	126000.00	96900.00	113000.00	134000.00	98200.00	82900.00	85000.00	116000.00	90200.00	97900.00	104000.00	114000.00	42400.00	47900.00	92200.00	66100.00	78800.00	113000.00	56800.00	80000.00	45700.00	42600.00	36000.00	51600.00	58000.00	42300.00
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	961000.00	940000.00	1070000.00	1020000.00	4730000.00	1510000.00	1000000.00	856000.00	932000.00	939000.00	935000.00	817000.00	1390000.00	877000.00	936000.00	1360000.00	1710000.00	637000.00	2170000.00	968000.00	831000.00	1960000.00	933000.00	2170000.00	2320000.00	1760000.00	1660000.00	1740000.00	1740000.00
Dinoterb (herbicide)	177000.00	216000.00	193000.00	236000.00	177000.00	177000.00	205000.00	142000.00	248000.00	245000.00	207000.00	250000.00	183000.00	223000.00	230000.00	142000.00	133000.00	157000.00	223000.00	151000.00	258000.00	173000.00	213000.00	204000.00	207000.00	210000.00	204000.00	234000.00	147000.00
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	8450000.00	7710000.00	7670000.00	10100000.00	9250000.00	9800000.00	10400000.00	8720000.00	6670000.00	11400000.00	10400000.00	7810000.00	9200000.00	11100000.00	8420000.00	15100000.00	18800000.00	6330000.00	23400000.00	8430000.00	9750000.00	25900000.00	9860000.00	29500000.00	30800000.00	17100000.00	18200000.00	22000000.00	18500000.00
ETHYLMALONIC ACID	811000.00	660000.00	648000.00	903000.00	582000.00	900000.00	919000.00	719000.00	560000.00	765000.00	715000.00	699000.00	760000.00	891000.00	632000.00	214000.00	200000.00	474000.00	251000.00	625000.00	769000.00	372000.00	685000.00	229000.00	291000.00	201000.00	170000.00	326000.00	183000.00
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	10400000.00	8830000.00	9610000.00	11100000.00	10300000.00	8810000.00	9770000.00	10900000.00	7420000.00	9410000.00	7630000.00	7870000.00	11600000.00	9000000.00	10500000.00	33100000.00	38500000.00	8000000.00	35600000.00	9280000.00	9230000.00	36100000.00	7870000.00	53200000.00	52600000.00	32400000.00	31500000.00	38700000.00	35600000.00
GLUCOSE/FRUCTOSE_R1	59600000.00	54800000.00	48300000.00	62200000.00	40900000.00	53900000.00	58300000.00	66100000.00	52700000.00	52200000.00	55600000.00	51000000.00	52200000.00	67000000.00	55700000.00	48200000.00	56000000.00	63400000.00	52100000.00	51800000.00	62200000.00	41600000.00	53800000.00	37500000.00	49300000.00	59500000.00	53200000.00	60800000.00	58900000.00
GLUCOSE/FRUCTOSE_R2	19100000.00	17800000.00	15700000.00	20300000.00	13600000.00	17600000.00	18800000.00	21800000.00	17300000.00	17200000.00	18700000.00	16500000.00	17100000.00	21900000.00	18200000.00	15900000.00	18600000.00	20700000.00	17400000.00	17000000.00	20300000.00	14000000.00	17500000.00	12100000.00	16300000.00	19400000.00	17200000.00	20000000.00	19200000.00
GLYCERIC ACID	642000.00	785000.00	724000.00	914000.00	778000.00	835000.00	718000.00	668000.00	538000.00	739000.00	741000.00	604000.00	851000.00	862000.00	852000.00	534000.00	677000.00	501000.00	582000.00	633000.00	719000.00	621000.00	745000.00	866000.00	969000.00	661000.00	547000.00	737000.00	638000.00
GUANINE	393000.00	423000.00	455000.00	430000.00	395000.00	418000.00	319000.00	308000.00	423000.00	484000.00	555000.00	498000.00	439000.00	501000.00	512000.00	108000.00	148000.00	442000.00	161000.00	437000.00	513000.00	98000.00	512000.00	199000.00	106000.00	111000.00	89700.00	134000.00	129000.00
Guanosine	92200.00	101000.00	88500.00	524000.00	867000.00	395000.00	501000.00	235000.00	12500.00	28700.00	7290.00	7190.00	380000.00	13900.00	26000.00	563000.00	1440000.00	5750.00	1980000.00	18000.00	173000.00	1050000.00	72700.00	917000.00	1240000.00	1940000.00	1350000.00	1630000.00	2240000.00
HYPOXANTHINE	545000.00	541000.00	530000.00	731000.00	546000.00	608000.00	602000.00	512000.00	371000.00	404000.00	448000.00	416000.00	580000.00	426000.00	556000.00	277000.00	312000.00	391000.00	256000.00	426000.00	459000.00	255000.00	433000.00	288000.00	306000.00	246000.00	287000.00	328000.00	330000.00
Inosine	395000.00	212000.00	258000.00	391000.00	291000.00	302000.00	351000.00	249000.00	238000.00	245000.00	348000.00	280000.00	360000.00	298000.00	276000.00	107000.00	128000.00	215000.00	139000.00	262000.00	338000.00	152000.00	278000.00	170000.00	272000.00	186000.00	133000.00	197000.00	178000.00
LACTATE	1940000.00	1950000.00	2940000.00	2990000.00	2200000.00	2900000.00	2900000.00	3090000.00	2870000.00	2720000.00	2440000.00	1930000.00	2070000.00	2060000.00	2640000.00	2160000.00	3260000.00	2160000.00	2700000.00	1800000.00	1430000.00	3000000.00	2100000.00	2980000.00	2300000.00	2370000.00	1810000.00	2370000.00	2710000.00
L-GLUTAMIC ACID	6490000.00	5010000.00	4850000.00	6730000.00	5350000.00	6190000.00	6230000.00	5840000.00	4330000.00	6280000.00	6040000.00	5220000.00	6110000.00	6440000.00	4850000.00	5410000.00	5040000.00	4670000.00	6100000.00	5910000.00	6030000.00	7750000.00	5590000.00	8230000.00	6700000.00	5070000.00	5610000.00	5920000.00	5150000.00
L-Phenylalanine-13C6	670000.00	761000.00	738000.00	738000.00	713000.00	658000.00	646000.00	608000.00	641000.00	629000.00	674000.00	659000.00	667000.00	687000.00	697000.00	640000.00	684000.00	591000.00	762000.00	645000.00	645000.00	648000.00	695000.00	631000.00	590000.00	711000.00	657000.00	708000.00	684000.00
L-TYROSINE	99800.00	96300.00	97300.00	118000.00	118000.00	98800.00	98100.00	82500.00	67200.00	67400.00	79600.00	88700.00	91000.00	75900.00	95800.00	60300.00	74800.00	63300.00	83300.00	70000.00	93900.00	79900.00	83700.00	86300.00	56700.00	58600.00	67200.00	73900.00	70200.00
L-Tyrosine-13C6	418000.00	477000.00	478000.00	416000.00	494000.00	462000.00	444000.00	395000.00	407000.00	394000.00	433000.00	437000.00	407000.00	444000.00	447000.00	367000.00	461000.00	352000.00	502000.00	378000.00	458000.00	415000.00	438000.00	442000.00	407000.00	458000.00	401000.00	450000.00	432000.00
MALATE	3100000.00	2750000.00	2580000.00	3350000.00	3020000.00	3120000.00	2800000.00	2860000.00	2410000.00	2550000.00	3070000.00	2700000.00	2970000.00	3410000.00	2600000.00	484000.00	580000.00	2720000.00	414000.00	2560000.00	2910000.00	629000.00	2480000.00	506000.00	684000.00	547000.00	580000.00	570000.00	475000.00
Mono-(2-Ethylhexyl) Phthalate	1980000.00	2020000.00	2080000.00	2070000.00	2050000.00	2020000.00	2010000.00	1660000.00	1750000.00	1850000.00	2070000.00	2060000.00	1970000.00	2050000.00	2170000.00	1810000.00	1990000.00	1610000.00	2070000.00	1690000.00	2020000.00	2020000.00	2060000.00	2180000.00	1820000.00	1980000.00	2030000.00	1940000.00	2000000.00
Monobutyl phthalate	114000.00	142000.00	97800.00	156000.00	175000.00	130000.00	131000.00	121000.00	94600.00	103000.00	118000.00	131000.00	133000.00	102000.00	92200.00	99700.00	112000.00	91400.00	118000.00	101000.00	116000.00	105000.00	127000.00	107000.00	118000.00	94500.00	92000.00	119000.00	94800.00
N-ACETYL-DL-GLUTAMIC ACID	175000.00	169000.00	183000.00	223000.00	170000.00	208000.00	218000.00	160000.00	159000.00	241000.00	202000.00	195000.00	218000.00	258000.00	193000.00	258000.00	282000.00	110000.00	297000.00	176000.00	232000.00	282000.00	244000.00	292000.00	294000.00	260000.00	242000.00	322000.00	315000.00
N-ACETYL-D-MANNOSAMINE	562000.00	455000.00	411000.00	731000.00	579000.00	599000.00	604000.00	529000.00	387000.00	544000.00	514000.00	438000.00	486000.00	604000.00	553000.00	481000.00	551000.00	404000.00	686000.00	500000.00	542000.00	645000.00	460000.00	612000.00	647000.00	573000.00	547000.00	842000.00	563000.00
N-ACETYL-L-LEUCINE	170000.00	444000.00	708000.00	622000.00	417000.00	429000.00	651000.00	171000.00	141000.00	121000.00	124000.00	157000.00	583000.00	149000.00	167000.00	863000.00	1130000.00	109000.00	1090000.00	108000.00	83500.00	957000.00	239000.00	985000.00	1120000.00	1110000.00	944000.00	1120000.00	1080000.00
N-ACETYLSEROTONIN	2010000.00	1820000.00	1430000.00	1980000.00	3670000.00	3890000.00	2370000.00	4780000.00	2490000.00	1810000.00	2980000.00	1710000.00	1810000.00	3620000.00	2360000.00	2110000.00	1450000.00	4450000.00	1320000.00	1940000.00	2320000.00	1480000.00	3460000.00	2030000.00	1460000.00	1840000.00	2260000.00	2930000.00	1780000.00
N-BOC-L-Aspartic Acid_R1	122000000.00	123000000.00	121000000.00	120000000.00	124000000.00	125000000.00	121000000.00	115000000.00	115000000.00	116000000.00	125000000.00	124000000.00	113000000.00	117000000.00	118000000.00	118000000.00	121000000.00	121000000.00	125000000.00	118000000.00	117000000.00	116000000.00	117000000.00	120000000.00	119000000.00	120000000.00	123000000.00	122000000.00	123000000.00
N-BOC-L-Aspartic Acid_R2	16900000.00	16200000.00	16100000.00	15700000.00	16400000.00	16700000.00	15600000.00	16100000.00	16000000.00	16100000.00	16400000.00	16500000.00	15500000.00	15600000.00	15800000.00	16600000.00	16200000.00	17200000.00	17200000.00	16900000.00	15200000.00	15500000.00	15300000.00	15400000.00	16600000.00	15800000.00	16100000.00	16000000.00	16100000.00
N-BOC-L-tert-Leucine_R1	51100000.00	46200000.00	47900000.00	43000000.00	43600000.00	33000000.00	39400000.00	36500000.00	42700000.00	46300000.00	52600000.00	47000000.00	57100000.00	51000000.00	46100000.00	59700000.00	55700000.00	58800000.00	49100000.00	43500000.00	50100000.00	50100000.00	52800000.00	41700000.00	55700000.00	59300000.00	56200000.00	58000000.00	52100000.00
N-BOC-L-tert-Leucine_R2	30600000.00	28300000.00	28600000.00	26300000.00	25900000.00	19200000.00	24000000.00	21500000.00	25300000.00	27400000.00	32300000.00	28600000.00	34300000.00	30800000.00	28300000.00	34900000.00	34000000.00	34300000.00	29400000.00	25100000.00	30400000.00	30800000.00	31900000.00	25000000.00	33100000.00	35600000.00	34700000.00	35000000.00	31400000.00
N-BOC-L-Tryptophan_R1	106000000.00	110000000.00	107000000.00	105000000.00	103000000.00	101000000.00	109000000.00	108000000.00	108000000.00	107000000.00	104000000.00	113000000.00	99800000.00	103000000.00	106000000.00	107000000.00	103000000.00	115000000.00	108000000.00	112000000.00	108000000.00	104000000.00	101000000.00	106000000.00	107000000.00	103000000.00	105000000.00	101000000.00	104000000.00
N-BOC-L-Tryptophan_R2	84400000.00	85200000.00	87800000.00	83800000.00	86100000.00	82700000.00	87600000.00	88600000.00	87300000.00	85800000.00	83900000.00	90800000.00	83200000.00	83300000.00	87400000.00	86200000.00	85200000.00	94600000.00	88200000.00	91100000.00	88800000.00	84400000.00	83300000.00	84800000.00	88200000.00	83100000.00	83800000.00	80500000.00	84900000.00
N-METHYL-L-GLUTAMATE	438000.00	274000.00	246000.00	391000.00	286000.00	319000.00	459000.00	392000.00	230000.00	685000.00	409000.00	347000.00	327000.00	411000.00	312000.00	42000.00	57300.00	288000.00	46500.00	452000.00	701000.00	81900.00	410000.00	95900.00	100000.00	56600.00	43800.00	64900.00	45000.00
Salicylic Acid-D4	9650000.00	10200000.00	10300000.00	10300000.00	10000000.00	10100000.00	9790000.00	9760000.00	9680000.00	9790000.00	9780000.00	10500000.00	9820000.00	9920000.00	10500000.00	9580000.00	10400000.00	10000000.00	10500000.00	9590000.00	10000000.00	9810000.00	9810000.00	9960000.00	9740000.00	10200000.00	10200000.00	10300000.00	9910000.00
SUCCINATE	6720000.00	6430000.00	5820000.00	7680000.00	6740000.00	6820000.00	7480000.00	6520000.00	5920000.00	7580000.00	7050000.00	6610000.00	6760000.00	8460000.00	6360000.00	3230000.00	3200000.00	4850000.00	3620000.00	5750000.00	7290000.00	4450000.00	7150000.00	3980000.00	3690000.00	3270000.00	3160000.00	3940000.00	3330000.00
SUCCINIC ACID-13C4	1790000.00	1720000.00	1630000.00	1710000.00	1720000.00	1790000.00	1690000.00	1600000.00	1570000.00	1530000.00	1500000.00	1520000.00	1620000.00	1690000.00	1680000.00	1730000.00	1590000.00	1460000.00	1670000.00	1490000.00	1530000.00	1610000.00	1650000.00	1680000.00	1600000.00	1540000.00	1620000.00	1600000.00	1670000.00
Sulfoacetaldehyde	254000.00	225000.00	241000.00	241000.00	230000.00	233000.00	221000.00	235000.00	188000.00	169000.00	196000.00	176000.00	658000.00	159000.00	275000.00	32800.00	31300.00	122000.00	26500.00	177000.00	154000.00	25500.00	161000.00	28500.00	18900.00	36800.00	39400.00	32500.00	40100.00
Tryptophan-2,3,3-D3	8910000.00	9290000.00	9740000.00	8680000.00	7890000.00	7960000.00	8980000.00	7390000.00	8190000.00	8810000.00	8830000.00	9500000.00	8520000.00	7730000.00	8930000.00	8630000.00	10700000.00	7150000.00	11600000.00	8950000.00	9090000.00	9300000.00	7960000.00	9090000.00	9700000.00	10500000.00	9460000.00	9020000.00	9920000.00
URATE	404000.00	353000.00	291000.00	528000.00	233000.00	364000.00	388000.00	314000.00	140000.00	168000.00	116000.00	222000.00	363000.00	136000.00	281000.00	141000.00	97700.00	133000.00	235000.00	209000.00	149000.00	94100.00	236000.00	125000.00	52000.00	52500.00	117000.00	103000.00	80400.00
URIDINE	709000.00	464000.00	651000.00	741000.00	726000.00	565000.00	642000.00	407000.00	810000.00	478000.00	887000.00	937000.00	580000.00	938000.00	549000.00	318000.00	475000.00	864000.00	427000.00	694000.00	944000.00	375000.00	582000.00	389000.00	402000.00	517000.00	438000.00	579000.00	639000.00
XANTHINE	4050000.00	3230000.00	4210000.00	4880000.00	4250000.00	4460000.00	4070000.00	3230000.00	2840000.00	3130000.00	3600000.00	3400000.00	4240000.00	4120000.00	4130000.00	1420000.00	1980000.00	3300000.00	1750000.00	3490000.00	3920000.00	1670000.00	3640000.00	1930000.00	1670000.00	1450000.00	1750000.00	2520000.00	1800000.00
Xylenesulfonate	52800.00	57700.00	73000.00	429000.00	111000.00	103000.00	97800.00	60200.00	57500.00	56100.00	49500.00	63800.00	72100.00	51200.00	35900.00	28400.00	61700.00	50300.00	175000.00	74800.00	33800.00	61300.00	63900.00	42700.00	85600.00	450000.00	34400.00	54800.00	41500.00
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	mass spectrum
2,4-DIHYDROXYPTERIDINE	3.52		10250		163.0264
3-(2-HYDROXYPHENYL)PROPANOATE	8.72		873		165.0560
3-Aminosalicylic acid	11.04		68443		152.0357
3-Hydroxydecanoic acid	11.30		26612		187.1343
3-methyladipic acid	7.85		12292		159.0668
3-SULFINO-L-ALANINE	0.78		1549098		152.0026
3-tert-Butyladipic acid	9.85		5192		201.1137
4-HYDROXYBENZALDEHYDE	8.10		126		121.0299
4-oxoproline	1.78		107541		128.0356
6-Hydroxycaproic acid	7.90		14490		131.0718
ADENINE	1.44		190		134.0476
ALDOPENTOSE	0.85				149.0458
ANTHRANILATE	7.96		227		136.0407
ASPARTATE	0.72		83887		132.0306
BOC-L-Tyrosine_R1	10.00				206.0462
BOC-L-Tyrosine_R2	10.00				280.1195
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.78				179.0564
CITRATE	1.87		311		191.0201
CITRIC ACID-13C6	1.87		16217547		197.0400
DEOXYURIDINE	4.40		13712		227.0678
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	0.78				193.0358
Dinoterb (herbicide)	14.31		14994		239.0681
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	0.78				377.0862
ETHYLMALONIC ACID	6.06		11756		131.0353
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.74				195.0513
GLUCOSE/FRUCTOSE_R1	0.72			C00293;C01496	215.0332
GLUCOSE/FRUCTOSE_R2	0.72		5793		217.0300
GLYCERIC ACID	0.83		439194		105.0192
GUANINE	1.45		764		150.0422
Guanosine	6.23		6802		282.0848
HYPOXANTHINE	1.99		790		135.0315
Inosine	0.86		6021	C00294	267.0725
LACTATE	1.21		612		89.0242
L-GLUTAMIC ACID	0.77		33032		146.0462
L-Phenylalanine-13C6	6.24		71309396		170.0922
L-TYROSINE	3.35		6057		180.0670
L-Tyrosine-13C6	3.35		12144755		186.0870
MALATE	1.06		92824		133.0145
Mono-(2-Ethylhexyl) Phthalate	13.53		20393		277.1449
Monobutyl phthalate	11.40		8575		221.0825
N-ACETYL-DL-GLUTAMIC ACID	2.16		185		188.0568
N-ACETYL-D-MANNOSAMINE	0.77		439281		256.0603
N-ACETYL-L-LEUCINE	7.56		70912		172.0983
N-ACETYLSEROTONIN	8.10		903		218.1018
N-BOC-L-Aspartic Acid_R1	8.50				232.0831
N-BOC-L-Aspartic Acid_R2	8.50				158.0098
N-BOC-L-tert-Leucine_R1	10.87				156.0669
N-BOC-L-tert-Leucine_R2	10.87				230.1401
N-BOC-L-Tryptophan_R1	11.45				303.1356
N-BOC-L-Tryptophan_R2	11.45				229.0622
N-METHYL-L-GLUTAMATE	0.81		439377		160.0619
Salicylic Acid-D4	9.96		46782907		141.0500
SUCCINATE	2.26		1110		117.0195
SUCCINIC ACID-13C4	2.26		16213533		121.0331
Sulfoacetaldehyde	0.74		160226		122.9760
Tryptophan-2,3,3-D3	7.63				206.1018
URATE	1.79		1175		167.0212
URIDINE	2.78		6029		243.0625
XANTHINE	2.44		1188		151.0264
Xylenesulfonate	8.24		11868		185.0282
METABOLITES_END
#END