#METABOLOMICS WORKBENCH Clement_20220829_013105 DATATRACK_ID:3436 STUDY_ID:ST002272 ANALYSIS_ID:AN003714 PROJECT_ID:PR001453
VERSION             	1
CREATED_ON             	August 29, 2022, 5:35 am
#PROJECT
PR:PROJECT_TITLE                 	Germination physiology
PR:PROJECT_SUMMARY               	Seeds are the major component of feed and food and the majority of crops are
PR:PROJECT_SUMMARY               	produced from seeds. This means that as the world population increases so does
PR:PROJECT_SUMMARY               	the demand for seed. Sub-optimal seed performance can lead to major economic
PR:PROJECT_SUMMARY               	losses and food supply shortages and this is set to be aggravated by climate
PR:PROJECT_SUMMARY               	change as abiotic constraints negatively impact seed quality. Our aim is to
PR:PROJECT_SUMMARY               	decrypt the central mechanisms that mediate germination while exploring their
PR:PROJECT_SUMMARY               	potential in applications to enhance seed performance. In particular, we seek to
PR:PROJECT_SUMMARY               	understand how seeds interpret and respond to environmental variations pre- and
PR:PROJECT_SUMMARY               	post-harvest. We apply a multidisciplinary approach using molecular genetics,
PR:PROJECT_SUMMARY               	multi-omics, statistical learning, bioinformatics, biochemistry, histology and
PR:PROJECT_SUMMARY               	physiology to study seeds from a wide range of species such as oilseed crops
PR:PROJECT_SUMMARY               	(e.g. camelina, cabbage), legumes (e.g. bean, lentil), cereals (e.g barley,
PR:PROJECT_SUMMARY               	maize) and vegetable crops (e.g. tomato and lettuce). Nonetheless, the majority
PR:PROJECT_SUMMARY               	of our fundamental research focuses on the genetic model Arabidopsis.
PR:INSTITUTE                     	INRAE
PR:LAST_NAME                     	Rajjou
PR:FIRST_NAME                    	Loic
PR:ADDRESS                       	Route de ST-Cyr, Versailles, Ile de France, 78026, France
PR:EMAIL                         	Loic.Rajjou@inrae.fr
PR:PHONE                         	+33 (0) 130833891
#STUDY
ST:STUDY_TITLE                   	Metabolic changes in seeds of malting barley produced under drought or elevated
ST:STUDY_TITLE                   	temperature
ST:STUDY_TYPE                    	Barley seed phenotyping and GC-MS based metabolomic analysis
ST:STUDY_SUMMARY                 	Plants of a “Hana-type” landrace (B1) were taller, flowered earlier and
ST:STUDY_SUMMARY                 	produced heavier, larger and more vigorous seeds that resisted ageing longer
ST:STUDY_SUMMARY                 	compared to a semi-dwarf breeding line (B2). Drought significantly reduced seed
ST:STUDY_SUMMARY                 	yield in both genotypes, and elevated temperature reduced seed size. Genotype B2
ST:STUDY_SUMMARY                 	showed partial thermodormancy that was alleviated by drought and elevated
ST:STUDY_SUMMARY                 	temperature, in line with lower abundance of the TF ABI5, a key regulator of
ST:STUDY_SUMMARY                 	seed dormancy and vigour. Metabolite profiling revealed clear differences
ST:STUDY_SUMMARY                 	between the embryos of B1 and B2. Drought, but not elevated temperature,
ST:STUDY_SUMMARY                 	affected the metabolism of amino acids, organic acids, osmolytes and nitrogen
ST:STUDY_SUMMARY                 	assimilation, in the seeds of both genotypes.
ST:INSTITUTE                     	INRAE
ST:LAST_NAME                     	CLEMENT
ST:FIRST_NAME                    	Gilles
ST:ADDRESS                       	Route de ST-Cyr, Versailles, Ile de France, 78026, France
ST:EMAIL                         	gilles.clement@inrae.fr
ST:PHONE                         	+33 (0) 1 30 83 31 67
ST:NUM_GROUPS                    	6
ST:TOTAL_SUBJECTS                	18
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Hordeum vulgare
SU:TAXONOMY_ID                   	4513
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	Bar_01	2110-DR-R1	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102112; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_02	2110-DR-R2	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102122; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_03	2110-DR-R3	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102117; replicate=3
SUBJECT_SAMPLE_FACTORS           	Bar_04	2110-C-R1	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102107; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_05	2110-C-R2	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102119; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_06	2110-C-R3	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102121; replicate=3
SUBJECT_SAMPLE_FACTORS           	Bar_07	2110-ET-R1	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102115; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_08	2110-ET-R2	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102110; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_09	2110-ET-R3	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102120; replicate=3
SUBJECT_SAMPLE_FACTORS           	Bar_10	4710-DR-R1	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102114; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_11	4710-DR-R2	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102124; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_12	4710-DR-R3	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	RAW_FILE_NAME=IJPB_15102109; replicate=3
SUBJECT_SAMPLE_FACTORS           	Bar_13	4710-C-R1	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102125; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_14	4710-C-R2	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102118; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_15	4710-C-R3	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	RAW_FILE_NAME=IJPB_15102111; replicate=3
SUBJECT_SAMPLE_FACTORS           	Bar_16	4710-ET-R1	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102123; replicate=1
SUBJECT_SAMPLE_FACTORS           	Bar_17	4710-ET-R2	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102113; replicate=2
SUBJECT_SAMPLE_FACTORS           	Bar_18	4710-ET-R3	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C	RAW_FILE_NAME=IJPB_15102108; replicate=3
#COLLECTION
CO:COLLECTION_SUMMARY            	Isolated embryos from barley seeds were harvested and inserted in a previously
CO:COLLECTION_SUMMARY            	weighed eppendorf tubes, frozen in liquid nitrogen and weighed fastly again.
CO:COLLECTION_SUMMARY            	They were grinded by shaking with a metal ball.
CO:SAMPLE_TYPE                   	Seeds
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Two barley genotypes (Hordeum vulgare L.), the Austrian landrace HOR 2110
TR:TREATMENT_SUMMARY             	(termed “B1”) and the breeding line HOR 4710 (termed “B2”) were used.
TR:TREATMENT_SUMMARY             	For each genotype, seedlings were grown in a greenhouse in pots (30 x 30 x 15
TR:TREATMENT_SUMMARY             	cm, 4 plants per pot) at a 23/15 °C day/night cycle until anthesis. After half
TR:TREATMENT_SUMMARY             	of the spikes had flowered, plants were kept for another seven days under the
TR:TREATMENT_SUMMARY             	same conditions, and then randomly selected and subjected either to "control"
TR:TREATMENT_SUMMARY             	conditions (C, 22/18 °C and regular watering) or "elevated temperature" (ET,
TR:TREATMENT_SUMMARY             	28/25 °C and regular watering,) or "drought" (D, 22/18 °C and 15 % field
TR:TREATMENT_SUMMARY             	capacity). After harvest, seeds were cleaned, dried at 20 °C and 20 % relative
TR:TREATMENT_SUMMARY             	humidity (RH) for eight weeks (for after-ripening), and then stored at 18 °C.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For metabolite profiling, three biological replicates of 12 mg of barley embryos
SP:SAMPLEPREP_SUMMARY            	manually dissected from dry mature seeds were ground with mortar and pestle in
SP:SAMPLEPREP_SUMMARY            	liquid nitrogen and stored at -80 °C. All steps were performed in 2 ml Safelock
SP:SAMPLEPREP_SUMMARY            	Eppendorf tubes. The ground frozen samples (12 mg) were resuspended in 1 ml of
SP:SAMPLEPREP_SUMMARY            	frozen (-20°C) Water:Acetonitrile:Isopropanol (2:3:3 v/v/v/) containing Ribitol
SP:SAMPLEPREP_SUMMARY            	at 4 mg.L-1 and extracted for 10 min at 4°C with shaking at 1400 rpm in an
SP:SAMPLEPREP_SUMMARY            	Eppendorf Thermomixer. Insoluble material was removed by centrifugation at
SP:SAMPLEPREP_SUMMARY            	20000g for 5 min. 25 µL were collected and dried for 150 min in a SpeedVac.
SP:SAMPLEPREP_SUMMARY            	Fiehn et al (the Plant Journal (2008) 53, 691-704).
SP:PROCESSING_STORAGE_CONDITIONS 	-20℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The instrument was an Agilent 7890A gas chromatograph coupled to an Agilent
CH:CHROMATOGRAPHY_SUMMARY        	5975C mass spectrometer. The column was an Rxi-5SilMS from Restek (30 m with 10
CH:CHROMATOGRAPHY_SUMMARY        	m integraguard column). The liner (Restek # 20994) was changed before each
CH:CHROMATOGRAPHY_SUMMARY        	derivatization series. Oven temperature ramp was 70 °C for 7 min then 10
CH:CHROMATOGRAPHY_SUMMARY        	°C/min to 330 °C for 5 min (run length 38 min). Helium constant flow was 0.7
CH:CHROMATOGRAPHY_SUMMARY        	mL/min. Temperatures were the following: injector: 250°C, transfer line:
CH:CHROMATOGRAPHY_SUMMARY        	290°C, source: 250 °C and quadripole 150 °C. 5 scans per second were acquired
CH:CHROMATOGRAPHY_SUMMARY        	spanning a 50 to 600 Da range. Instrument was tuned with PFTBA with the 69 m/z
CH:CHROMATOGRAPHY_SUMMARY        	and 219 m/z of equal intensities. 5 scans per second were acquired. The split
CH:CHROMATOGRAPHY_SUMMARY        	mode conditions were: 70°C for 2 min then 30°C per min to 330 °C for 5 min.
CH:CHROMATOGRAPHY_SUMMARY        	Helium constant flow 1 mL/min.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Restek Rxi-5Sil MS (30m x 0.25mm,0.25µm) with 10m precolumn
CH:FLOW_RATE                     	0.7 ml/min
CH:INJECTION_TEMPERATURE         	250°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:OPERATOR_NAME                 	Gilles CLEMENT
#MS
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Temperatures were the following: injector: 250°C, transfer line: 290°C,
MS:MS_COMMENTS                   	source: 250 °C and quadripole 150 °C. 5 scans per second were acquired
MS:MS_COMMENTS                   	spanning a 50 to 600 Da range. Instrument was tuned with PFTBA with the 69 m/z
MS:MS_COMMENTS                   	and 219 m/z of equal intensities. 5 scans per second were acquired. The split
MS:MS_COMMENTS                   	mode conditions were: 70°C for 2 min then 30°C per min to 330 °C for 5 min.
MS:MS_COMMENTS                   	Helium constant flow 1 mL/min. Data processing: Raw Agilent datafiles were
MS:MS_COMMENTS                   	converted in NetCDF format and analyzed with AMDIS
MS:MS_COMMENTS                   	http://chemdata.nist.gov/mass-spc/amdis/. An home retention indices/ mass
MS:MS_COMMENTS                   	spectra library built from the NIST, Golm , http://gmd.mpimp-golm.mpg.de/ and
MS:MS_COMMENTS                   	Fiehn databases and standard compounds was used for metabolites identification.
MS:MS_COMMENTS                   	Peak areas were also determined with the Targetlynx software (Waters) after
MS:MS_COMMENTS                   	conversion of the NetCDF file in masslynx format as well as TargetSearch. AMDIS,
MS:MS_COMMENTS                   	Target Lynx and TargetSearch in splitless and split 30 modes data were compiled
MS:MS_COMMENTS                   	in one single Excel File for comparison. After blank mean substraction peak
MS:MS_COMMENTS                   	areas were normalized to Ribitol and Fresh Weight. Statistical analysis was made
MS:MS_COMMENTS                   	with TMEV http://www.tm4.org/mev.html : univariate analysis by permutation
MS:MS_COMMENTS                   	(1way-anova and 2-way anova) were firstly used to select the significant
MS:MS_COMMENTS                   	metabolites (P-value < 0.01). Multivariate analysis (hierarchical clustering and
MS:MS_COMMENTS                   	principal component analysis) were then made on them. Absolute quantification: A
MS:MS_COMMENTS                   	response coefficient was determined for 4 ng each of a set of 103 métabolites,
MS:MS_COMMENTS                   	respectively to the same amount of ribitol. This factor was used to give an
MS:MS_COMMENTS                   	estimation of the absolute concentration of the metabolite in what we may call a
MS:MS_COMMENTS                   	“one point calibration”. Metabolites rich in nitrogen (basic aminoacids and
MS:MS_COMMENTS                   	polyamines) gave several analytes (up to 5 for glutamine and asparagine). The
MS:MS_COMMENTS                   	peak area as TIC equivalent of these analytes were summed to express the
MS:MS_COMMENTS                   	contents of these metabolites. They are referred to “sum” in the tables.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmoles/mg DW and arbitrary/mg DW
MS_METABOLITE_DATA_START
Samples	2110-DR-R1	2110-DR-R2	2110-DR-R3	2110-C-R1	2110-C-R2	2110-C-R3	2110-ET-R1	2110-ET-R2	2110-ET-R3	4710-DR-R1	4710-DR-R2	4710-DR-R3	4710-C-R1	4710-C-R2	4710-C-R3	4710-ET-R1	4710-ET-R2	4710-ET-R3
Factors	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	Genotype:HOR 2110  - B1 | Culture_condition:DROUGHT	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	Genotype:HOR 2110  - B1 | Culture_condition:control temp_18/22°C	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	Genotype:HOR 2110  - B1 | Culture_condition:elevated temp_25/31°C	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	Genotype:HOR 4710  - B2 | Culture_condition:DROUGHT	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	Genotype:HOR 4710  - B2 | Culture_condition:control temp_18/22°C	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C	Genotype:HOR 4710  - B2 | Culture_condition:elevated temp_25/31°C
2,4-Dihydroxybutanoic acid	0.002163031	0.001973074	0.002386835	0.001763207	0.000799236	0.000540339	0.000937315	0.000742605	0.001030034	0.002064953	0.002263676	0.003106375	0.000652635	0.000579647	0.000396397	0.00079774	0.000842445	0.000853337
2-Aminobutyric acid	0.000908405	0.001082254	0.001144271	0.000755429	0.000605921	0.000556977	0.000729793	0.00065894	0.000742138	0.001482362	0.001132197	0.001414547	0.000708019	0.000709388	0.000561119	0.000597907	0.000957239	0.000878796
3-Aminoisobutanoic acid	0.001989986	0.002326341	0.004101433	0.008130659	0.003761531	0.005421507	0.000181397	4.52E-06	0.005617698	0.005017564	0.000431642	0.007769884	0.002653273	0.005169387	4.52E-06	0.001645661	0.001087222	4.52E-06
3-indoleacetonitrile	0.00496662	0.005635759	0.007397131	0.006708208	0.00650611	0.006283317	0.0066247	0.008210066	0.00834571	0.007499531	0.007016378	0.007212278	0.00768415	0.009805058	0.007123666	0.007725408	0.010717089	0.008863118
Adenine	0.039482412	0.035861721	0.029730562	0.140006933	0.028240288	0.039436289	0.027490275	0.033958481	0.035102725	0.057745828	0.039435234	0.068122088	0.042482677	0.049282511	0.059751947	0.033391119	0.061430113	0.150838136
Agmatine	0.007125275	4.52E-06	0.039774241	0.034308147	0.043214011	0.026744037	0.065133903	0.035524734	0.028402513	0.102429557	0.092626697	0.026446384	0.018150641	4.52E-06	4.52E-06	4.52E-06	0.050143405	0.052952489
Alanine	2.503979517	2.478129209	2.782579375	3.436016587	3.114885282	4.053433763	3.026656371	2.904210424	3.283635803	4.389808682	2.704650504	3.187782883	3.105022034	4.671021413	4.700225855	3.291281593	3.71139606	2.926520389
Allantoin	0.302545554	0.341223849	0.397157461	0.28140037	0.279073941	0.322487989	0.33073237	0.373278138	0.374565362	0.457151139	0.4877743	0.469688038	0.355659124	0.430570775	0.421702034	0.397503399	0.488594931	0.392711033
alpha-Tocopherol	0.288045219	0.376772749	0.384092268	0.420251917	0.305766418	0.421331242	0.348471234	0.309625913	0.339162503	0.461175041	0.418348932	0.442541742	0.337127438	0.465698708	0.351710782	0.461242208	0.363439335	0.334355364
Aminoadipic acid	0.030403362	0.050352518	0.024138034	0.01994679	0.009238537	0.019601742	0.016141896	0.015475149	0.020032775	0.120758638	0.055697829	0.048090544	0.019895038	0.019819025	0.020547535	0.011951946	0.020505158	0.017904767
Arabinose	0.165542818	0.159797975	0.124448585	0.12811657	0.120537195	0.118403089	0.123424039	0.108266123	0.101924295	0.105143167	0.132734281	0.11529773	0.117286919	0.103971472	0.107020395	0.12603958	0.106416138	0.10795607
Arabitol	0.158521259	0.095683838	0.047332486	0.099363097	0.176401718	0.183172842	0.050143427	0.15167223	0.082237471	0.117370534	0.25575616	0.172188581	0.164649067	0.41304937	0.578130613	0.19462863	0.62621975	0.381197164
Arginine	1.401496462	1.555819582	1.552367977	1.78980361	1.445037135	2.703698572	1.198395378	1.436619871	1.543398046	5.105194745	5.793514803	5.13711578	1.325494105	4.864602026	4.419952531	2.25672192	3.508172795	2.764534142
Asparagine	21.16680243	22.62891164	24.91556327	22.50392762	16.41233043	26.44016453	17.1083856	20.58188685	23.81504678	49.40874597	43.178753	45.58361628	19.92487665	34.92581636	34.24406921	26.86104052	32.0865625	26.92464919
Aspartic acid	1.704730519	1.905276038	1.968114904	2.158292554	1.634610957	1.410506231	2.199804123	1.899841685	1.794368944	2.140543429	1.890897279	1.546708875	1.580131126	2.017364169	1.151393843	2.232908966	1.675645635	1.458366601
beta-Alanine	0.062426744	0.044653898	0.049087209	0.036770937	0.043972403	0.031254878	0.035747054	0.050599566	0.065385018	0.13411544	0.063481504	0.077023366	0.060001356	0.074988532	0.058729854	0.068251347	0.074940066	0.052633805
Campesterol	0.716140616	0.975502804	1.088566836	1.25927928	0.924478216	1.17666346	0.997738436	0.85340281	0.901980147	0.826451314	0.838054111	0.820111187	0.750164767	0.927794574	0.791832976	0.89753802	0.712636934	0.720448138
Catechin	0.002136206	0.002832293	4.52E-06	4.52E-06	0.00127205	0.001349957	0.001097326	4.52E-06	4.52E-06	0.003176212	0.00180716	0.001442326	4.52E-06	0.001433006	0.002038622	0.000743952	0.001271281	0.000600662
Citric acid	4.167778039	6.370229625	5.768773738	8.917531427	5.251534524	7.771907841	7.702482045	5.899777618	7.316780582	6.094110358	8.587969889	5.945875347	5.164839736	8.796631465	6.808615248	7.35897255	6.650479498	5.990908145
Cysteine	1.386511679	1.251523098	0.987950377	0.845063813	0.671192177	1.024587975	0.771257324	0.89028806	0.911204244	1.645654579	1.179328763	1.22764835	0.759914094	0.895104798	0.96097233	0.739753857	0.740278966	0.774802668
D-Malic acid	5.355444675	8.239050264	5.089691557	5.010728125	3.496320846	4.016035056	4.317889453	4.459651839	3.827379599	10.86107734	9.020237294	7.756639697	4.052319806	4.325457305	4.551510517	5.693209733	4.295417989	4.562364838
Erythritol	0.087156547	0.043008804	0.046512457	0.072510349	0.073491536	0.069813891	0.050878558	0.138717642	0.029820826	0.088025646	0.162401374	0.055795599	0.084314825	0.247490386	0.287325026	0.116041507	0.212962758	0.183044334
Erythronic acid	0.003746961	0.004527781	0.004063311	0.003337225	0.002597067	0.00466826	0.002570993	0.003119833	0.003737885	0.004142554	0.003354863	0.003018526	0.001514264	0.001164268	0.001567069	0.001672575	0.001578869	0.001807073
Ethanolamine	0.269855122	0.272160014	0.528489323	0.279076276	0.376857816	0.306851279	0.453313898	0.340471781	0.502242744	0.404314836	0.453528074	0.286587754	0.509273966	0.470088271	0.273768553	0.267089148	0.377696524	0.303176286
Fructose	0.789126496	1.013311652	0.55565176	0.544136777	0.546977057	0.728544323	0.496056045	0.413778121	0.519646858	0.811257544	0.636274614	0.875018648	0.411010013	0.574306693	0.726839517	0.490790664	0.588656447	0.5299003
Fumaric acid	0.151430917	0.233972922	0.200881944	0.111627299	0.063543759	0.06890337	0.08498132	0.197572614	0.078229508	0.264703956	0.20895674	0.221146445	0.069102323	0.089916909	0.087123012	0.082088291	0.103128609	0.161622755
Galactinol	6.754558406	11.79392598	10.88596914	8.062693281	7.987484052	11.20711292	11.72024641	8.610415823	14.24262734	7.566642913	9.508484323	7.055264683	9.454691231	8.938971957	4.742182928	13.97740883	8.057228913	7.118664578
Galactonic acid	0.119757634	0.117628178	0.154386276	0.260516987	0.174066399	0.352376503	0.208307839	0.281560194	0.310147654	0.29371552	0.212557346	0.24160658	0.207614061	0.357598656	0.566316242	0.303210551	0.202677848	0.286753115
Galactose	0.468094751	0.545196962	0.29136594	0.44424999	0.410068706	0.499829685	0.46694299	0.335640532	0.374544698	0.563576707	0.624128444	0.445140628	0.507164408	0.640269696	0.784412736	0.505593743	0.574899364	1.092852854
Galactosylglycerol	1.256958463	1.426610993	1.75730956	2.342048349	1.47103579	1.806127279	1.859862573	1.609731806	1.656564857	1.782532612	1.886463905	1.965027013	1.752283472	2.21542974	1.780006147	2.086726531	1.930757561	1.855838754
gamma-Aminobutyric acid	0.270160204	0.32275306	0.248720376	0.230625207	0.224027021	0.324093169	0.205190769	0.238042318	0.256972693	0.579455358	0.363499319	0.390955767	0.17653957	0.464086041	0.692700539	0.183136743	0.284455137	0.3277429
gamma-Tocopherol	0.029474243	0.039168782	0.048160959	0.070036497	0.048379996	0.074012039	0.05014161	0.044187447	0.051536492	0.034536403	0.039666093	0.023174203	0.055270062	0.060237211	0.043109287	0.05665728	0.039726781	0.042578148
Gluconic acid	0.531539511	0.556659428	0.733675828	1.144624798	0.798454963	1.592558134	0.952197372	1.293838065	1.409599535	1.31075099	1.009254906	1.1314416	0.952493162	1.625590088	2.558910922	1.334473403	0.896514598	1.2787453
Glucose	1.693177854	1.952067466	1.234964971	1.294227645	1.175901223	1.439727568	1.150139583	0.899206255	1.052872784	1.303657695	1.421457472	1.365537978	0.865780163	1.280691281	1.431680325	1.113560959	1.183129047	1.396171572
Glucose 6-phosphate	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.075645045	0.121455333	0.158517787	4.52E-06	4.52E-06	4.52E-06	0.081372916	0.124525143	0.153690105	0.28987972
Glutamic acid	4.420151432	4.946581096	5.592516372	7.095139787	5.16329427	6.033258377	4.854812388	4.760134125	5.177068383	8.056206248	7.658046167	8.477579597	5.592658681	9.435380428	7.797565259	6.286624568	7.273285774	6.718310862
Glutamine	2.885378274	3.432277889	1.933267545	0.846465716	1.1661857	1.449056392	0.75152406	1.186598612	1.003580035	5.842629022	4.209300689	5.152629863	1.357580205	3.662394271	4.729647435	1.19206503	2.818075819	1.921206614
Glyceric acid	0.042378104	0.059841082	0.04670907	0.026957125	0.025508432	0.037626852	0.025428024	0.03885179	0.042459344	0.075115417	0.06216092	0.06370821	0.020508383	0.023166636	0.037127771	0.024189775	0.02319148	0.029007377
Glycine	0.391302983	0.418475702	0.4672779	0.659026039	0.445122881	0.647395933	0.484475902	0.508378867	0.597937889	0.764987265	0.5489617	0.516401304	0.517800481	0.639138376	0.631722837	0.609373039	0.541837996	0.506555363
Glycolic acid	0.037120026	0.054513372	0.037678732	0.09209789	0.03822787	0.069899948	0.055144637	0.054269574	0.043315836	0.0998327	0.07988179	0.12055288	0.049341607	0.070987686	0.078045399	0.079404404	0.05949262	0.055904776
Histidine	0.597247652	0.744912656	0.590358967	0.352297632	0.370853075	1.178178656	0.28421422	0.492105327	0.481909123	2.273462504	2.054487893	1.549176038	0.551701907	2.449160746	1.691480097	0.468550968	0.848258942	0.509437426
Homoserine	0.017714498	0.017130332	0.019186669	0.005860778	0.009413564	0.022400499	0.00541349	0.014503725	0.018442805	0.057771827	0.039360143	0.052258845	0.005102892	0.019281915	0.036043742	0.006579054	0.043220392	0.016630958
Inositol-Phosphate	0.007708489	0.009323369	0.012225455	0.012777145	0.007435893	0.012437076	0.008731336	0.007631362	0.009056576	0.016208611	0.020266434	0.017688952	0.009493447	0.014940323	0.014853207	0.012281632	0.010151741	0.011414346
Isoleucine	0.282496323	0.34318133	0.299222063	0.186768446	0.179044654	0.197614541	0.170460507	0.222034149	0.167622527	0.560288101	0.320863616	0.354582294	0.177955846	0.220082489	0.220564603	0.183365895	0.242681331	0.256758649
Isothiocyanoethylphosphate	0.002199248	0.001273715	0.003503167	0.002264574	0.002162064	0.001337322	0.003276189	0.002292455	0.002272557	0.00159453	0.002345459	0.002102799	0.002767415	0.002240923	0.002082044	0.001061023	0.002277421	0.001392033
L-Dehydroascorbic acid	4.52E-06	6.09405E-05	7.76202E-05	0.00020018	1.52615E-05	7.0568E-05	0.000134859	5.2585E-05	6.85341E-05	3.32048E-05	6.70112E-05	6.19895E-05	2.81028E-05	3.17855E-05	4.40968E-05	4.52E-06	7.59062E-06	4.52E-06
Leucine	0.280574942	0.334227487	0.275923498	0.182675919	0.172565608	0.174485887	0.168859425	0.251391742	0.157706293	0.44770579	0.225037125	0.236297844	0.175388304	0.188046149	0.157996172	0.168094846	0.170421336	0.1751583
Linoleic acid	0.03553385	0.046398155	0.04247529	0.067605407	0.039038553	0.043455051	0.041293215	0.036699496	0.040393067	0.036527583	0.02991451	0.039252682	0.034491456	0.045605677	0.033443697	0.039681066	0.091760194	0.043370829
Lysine	0.112485876	0.187476202	0.173754755	0.129115787	0.109879209	0.221485922	0.125022274	0.160887066	0.178581522	0.481076851	0.469925391	0.331042158	0.131325259	0.326875402	0.248667301	0.168660292	0.211341329	0.151522335
Malonic acid	0.124441614	0.124301275	0.09590582	0.083227629	0.053201267	0.106456476	0.070421685	0.113512257	0.111994583	0.125482817	0.100401725	0.133316412	0.069480579	0.074190925	0.086966448	0.079571554	0.081160028	0.066886446
Maltose	1.014449887	1.706429415	0.059761923	0.144592672	0.656738415	0.306676014	0.211530002	0.294179974	0.184713245	0.855192395	0.470509889	0.29148985	0.581895816	0.340774881	0.511190047	0.510026102	0.501156995	1.112269754
Mannitol	0.068409526	0.128770926	0.02953216	0.090407736	0.179397658	0.18121601	0.047712722	0.179132783	0.059864647	0.124621425	0.161710619	0.134187707	0.116611748	0.42207146	0.375422376	0.144891633	0.313600159	0.289101677
Mannose	0.279369534	0.352260908	0.411870866	0.341329308	0.344808116	0.357312816	0.331746412	0.388384861	0.41978768	0.478638352	0.450049453	0.473974861	0.385039669	0.507599558	0.434033226	0.447274349	0.587048359	0.456780459
Methanolphosphate	0.000801124	0.000426655	0.001348013	0.000946097	0.000482705	0.000701056	0.001105649	0.000800353	0.000604759	0.000701337	0.00073327	0.000948499	0.000813555	0.000665848	0.000956622	0.000489757	0.000851329	0.000778735
Methionine	0.039641826	0.046585405	0.042921773	0.009538908	0.020466283	0.038455537	4.52E-06	0.010247747	0.024870879	0.127593143	0.049019887	0.046206331	0.009039098	0.03383022	0.030306434	0.011110105	0.062651661	0.014047732
MG 16:0	0.017530555	0.019212647	0.018070618	0.020048588	0.023876636	0.018662244	0.018385029	0.032171151	0.017810602	0.011134384	0.006970235	0.006998944	0.017511608	0.017347181	0.007484035	0.009214421	0.017727449	0.008387723
MG 18:0	0.016356824	0.019024664	0.018746793	0.017796957	0.021019182	0.01792995	0.019629391	0.021039918	0.018442715	0.000530729	0.000707134	4.52E-06	0.018940342	0.016981592	0.000504497	0.000553687	0.003835936	0.000319983
MG 18:2	0.001582023	0.001827655	0.000683296	0.000978574	0.00145189	0.000845013	0.000688072	0.001279738	0.000541422	0.001041336	4.52E-06	0.001156508	0.000764173	0.000864871	0.00124642	0.00079663	0.0026917	0.001895427
Myo-inositol	2.463614696	3.286003217	3.031574146	3.450639779	3.127943446	4.105819096	3.577065809	2.753342131	3.803097825	2.375420147	2.213802337	2.153102783	2.669228186	2.856943201	2.503033638	2.160891334	2.376862345	2.063550377
Nicotinic acid	0.005544781	0.004955118	0.005721638	0.005172668	0.006835047	0.008663148	0.005407224	0.005450425	0.0067597	0.007666711	0.007921543	0.008698526	0.007228997	0.009726548	0.009233638	0.007988219	0.007740365	0.007595308
Octadecatrienoic acid	0.001778003	0.001669422	0.002747818	0.003726207	0.001971514	0.002559654	0.001711073	0.0019802	0.002281529	0.002511939	0.002061448	0.002818199	0.002714786	0.003888933	0.003216597	0.002995182	0.005357525	0.003212667
Oxoglutaric acid	0.183867938	0.22778185	0.120724351	0.210909496	0.154520285	0.151046978	0.192967788	0.136247684	0.099369052	0.423410643	0.213214783	0.290314647	0.160692127	0.214618755	0.218609641	0.285188254	0.308308844	0.283785415
Pentonic acid	0.001186492	0.00173573	0.000495189	0.001199416	0.000893492	4.52E-06	0.000517129	4.52E-06	0.000225609	0.001958613	0.002103026	0.001426696	0.000863564	4.52E-06	4.52E-06	0.000596222	0.000868381	0.001153198
Pentonic acid-4	0.001189539	0.001357053	0.000794822	0.001278788	0.000769867	0.001167332	0.000845112	0.001022191	0.001183767	0.001925159	0.001688108	0.001602267	0.001552206	0.001031861	0.001405024	0.001246767	0.001025519	0.001050774
Phenylalanine	0.675592727	0.568352135	0.473971717	0.3827259	0.354295906	0.701521305	0.289032845	0.442778487	0.376729839	0.613487373	0.333176112	0.513130282	0.236120976	0.236294541	0.39222671	0.240088625	0.205544307	0.225036087
Phosphoric acid	27.30732854	32.68094227	32.19102593	40.2983932	32.70260899	39.11729798	33.29941477	30.33772349	32.04113355	50.24834209	51.7862461	50.89641151	33.65456879	52.28240821	59.95665289	45.10661845	40.77824994	47.80414278
Pipecolic acid	3.041350483	3.090029486	3.287384144	2.911545031	0.796346069	1.375445406	1.014205056	1.016711567	1.277890862	8.632092637	4.688907262	3.352098021	3.505488509	2.960407707	0.887777276	0.772259715	1.109195338	1.649261669
Porphyrin-ring	0.001141315	0.001993745	0.001421842	0.000851411	0.002007833	0.001778808	0.002143346	0.000884599	0.00152217	0.000960915	0.001824006	0.0007277	0.002481561	0.001830659	0.000763033	0.001369405	0.00090503	0.000778452
Proline	1.767831958	1.32331292	2.567011951	2.499793361	1.461415981	2.089724847	0.839323122	0.72756355	0.853133369	5.920986793	5.28661661	6.80352064	3.240657353	11.55095616	9.089930629	3.445590388	8.243191483	5.415741039
Putrescine	0.038373503	0.060945956	0.13681744	0.129708676	0.076854351	0.085213872	0.098132943	0.107331553	0.094101553	0.230498067	0.137254189	0.128267822	0.076812446	0.148982861	0.111923031	0.098480459	0.194309921	0.133008082
Quinic acid	4.52E-06	4.52E-06	0.000729212	0.000463119	9.35552E-05	4.52E-06	0.000414272	0.00041062	4.52E-06	0.002325844	0.002455895	0.002131719	4.52E-06	0.000370998	0.000528003	0.000247186	0.000723985	0.000321938
Raffinose	157.1708178	171.0432762	194.2191452	247.3980527	152.7487403	208.6524465	218.2701729	176.8053165	192.6478458	192.2642595	184.9068475	185.9654334	171.5464362	176.5927655	143.8725426	192.8783664	140.8061789	135.175916
Ribonic acid	0.005669265	0.007146589	0.006068458	0.004519062	0.003638848	0.003854597	0.003720321	0.003476653	0.003452756	0.007216463	0.00642484	0.006385736	0.003654742	0.004129237	0.003431099	0.003493271	0.00399955	0.003687992
Ribose	0.037248579	0.032826691	0.034550913	0.056312441	0.041754782	0.040700022	0.04792565	0.04267831	0.037532824	0.067302397	0.073220058	0.050223495	0.089192696	0.117156906	0.095954849	0.06129979	0.179131904	0.167648207
Scyllo-inositol	0.015940906	0.021946462	0.024785937	0.017142952	0.017407116	0.024781971	0.02140577	0.022062278	0.030255104	0.037553591	0.048164737	0.038050424	0.020411135	0.029543081	0.027837658	0.032442836	0.027740205	0.02896683
Serine	0.237166304	0.313927014	0.174750626	0.121120042	0.112282078	0.156587595	0.100076907	0.227926119	0.145628792	0.849908077	0.338423831	0.2427424	0.147831197	0.190299939	0.169271557	0.145596538	0.204939312	0.192580449
Sitosterol	2.475597036	3.299173104	3.745640124	4.177656631	2.95502559	3.800027598	3.008246789	2.777287413	2.856873178	3.825954002	4.07277776	3.846016943	2.614067222	3.873733965	3.385667973	3.526193179	2.835867417	3.127108008
sn-Glycero-2-phosphate	0.001315021	0.001329384	0.001527442	0.001250496	0.001237177	0.001502932	0.001055038	0.001260534	4.52E-06	0.001983192	0.001864662	0.002251421	0.001484686	0.002382499	0.001859775	0.001742809	0.0022939	0.002105199
sn-Glycero-3-phosphate	0.221417396	0.228754398	0.261210956	0.2568859	0.205275977	0.212440299	0.180900288	0.178962648	0.188280767	0.340790092	0.304800773	0.3730534	0.241583033	0.393325556	0.335244094	0.297595775	0.367504203	0.33448958
Sorbitol	0.424727044	0.289710623	0.422087308	0.698325074	0.517215056	0.907475786	0.523912573	0.508305616	0.729812761	0.447482821	0.409909055	0.380741454	0.52850729	0.983614527	1.960565318	0.713656548	0.590759425	0.740599336
Stachyose	6.62120542	7.718198098	8.874322732	10.26371767	6.889070041	9.946114571	10.13117271	8.146111212	9.41760133	7.627174077	8.102027842	8.381408422	9.726340286	9.925921109	6.687464669	9.959142857	7.507714902	6.695032077
Stigmasterol	0.177789671	0.26117003	0.232165802	0.187899163	0.215990886	0.260985279	0.19326716	0.202171467	0.233912766	0.362116495	0.392428288	0.346706806	0.181962594	0.306183791	0.279295743	0.274820364	0.273779213	0.27831547
Succinic acid	0.161396107	0.193142161	0.221470843	0.275559522	0.167004122	0.28526845	0.158939258	0.18668675	0.206912259	0.261643754	0.234306666	0.2341912	0.160097299	0.258651202	0.396970676	0.196277854	0.163302676	0.270031421
Sucrose	289.8108551	256.1879939	409.6397432	429.5711248	313.6594658	374.7914275	344.581711	301.2277824	350.7975043	433.8898341	375.6923125	446.2633921	343.3194199	505.8936898	412.2682599	446.3104968	484.5964919	431.0037932
Sucrose 6-phosphate	0.054172067	0.068724876	0.109095604	0.072788783	0.071154865	0.09175933	0.116270574	0.074412607	0.086239113	0.110583425	0.114449851	0.095319985	0.058701647	0.170146479	0.14171725	0.118056316	0.061667177	0.07474851
Threitol	0.000437502	0.000655112	0.000639266	0.00038645	0.000783664	0.000922627	0.000383366	0.000769408	0.000587087	0.001110721	0.001727412	0.000776384	0.000812342	0.001288624	0.001949908	0.000598336	0.000992559	0.001143983
Threonic acid	0.00866886	0.010024376	0.012492666	0.008135649	0.006342624	0.00650184	0.007548735	0.006476944	0.006960143	0.01141059	0.011760944	0.012105522	0.006829103	0.00801293	0.005479776	0.007388632	0.007106748	0.007031801
Threonine	0.504922781	0.510976638	0.502717324	0.441470969	0.386865863	0.436017996	0.512940481	0.459461574	0.434841383	1.048056107	0.719740372	0.675716189	0.623038838	0.537209654	0.590710824	0.573334235	0.783002276	0.565243206
trans-Aconitic acid	0.109076485	0.138956677	0.128634815	0.201363759	0.106599089	0.138808212	0.126313856	0.109202312	0.13444127	0.179305679	0.207708389	0.179590758	0.148576607	0.226686784	0.17921332	0.173645998	0.259377545	0.251143104
Trehalose	4.52E-06	4.52E-06	4.52E-06	0.055128146	0.068961778	0.070874262	4.52E-06	0.110488281	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.050441005	0.208491513	0.162134308	0.05855621	0.096585455	0.024749512
Tryptophan	0.811253467	0.911616882	0.952546835	1.475188082	1.137656422	1.697769438	1.275678299	1.488006636	1.478435857	1.234224966	2.096339012	1.165521189	3.096640692	1.583763934	2.47846143	3.947330397	1.699989463	2.441192529
Tyramine	0.000457257	0.001048627	0.000753389	0.000240829	0.000401262	4.52E-06	0.000288788	0.000488451	0.000436584	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06
Tyrosine	0.176924564	0.171020665	0.18058581	0.182093365	0.155441919	0.186924412	0.168035406	0.211470692	0.170061547	0.208707514	0.158287939	0.162913321	0.147983715	0.155043993	0.169274861	0.158781392	0.142049898	0.138812876
U0970.7/184	0.000808518	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.007671693	0.009068443	0.01516635	0.000472884	4.52E-06	0.006113117	0.003708241	0.003974104	0.004696781
U1070.1/131	0.00117448	0.001054931	0.001592543	0.001234588	0.001170109	0.001354825	0.001460522	0.000815305	0.000824035	0.001229212	0.001335442	0.001851509	0.000863457	0.000242213	4.52E-06	0.000839656	0.000710335	0.000739389
U1093.6/147	0.000138511	0.000142245	0.000193027	0.000173192	4.52E-06	4.52E-06	4.52E-06	0.00021565	9.92714E-05	0.000122453	4.52E-06	0.000182665	0.000123542	4.52E-06	0.00015772	4.52E-06	4.52E-06	0.000158805
U1121.3/332	0.000768418	0.000521284	0.000743597	0.000398701	0.000493762	0.000651561	0.000459186	0.000365191	0.000607545	0.00103295	0.000964726	0.001227961	0.000584636	0.000889632	0.000774647	0.000691166	0.000507194	0.000588005
U1124.3/140	0.000440033	4.52E-06	4.52E-06	0.000332378	4.52E-06	4.52E-06	4.52E-06	0.001745623	4.52E-06	0.000863984	3.9188E-05	0.000861476	4.52E-06	4.52E-06	0.000290666	4.52E-06	4.52E-06	9.05761E-05
U1127.5/140	0.001999399	0.001159849	4.52E-06	0.00169722	0.001423081	4.52E-06	0.001422855	4.52E-06	0.001698443	0.00174798	0.001756924	0.00283277	4.52E-06	0.001551234	4.52E-06	4.52E-06	0.001627876	4.52E-06
U1137/184	0.000779347	0.0014427	4.52E-06	4.52E-06	0.001883342	0.001195243	0.001274334	4.52E-06	0.000594053	0.00237938	0.000514319	0.001469629	0.000357515	0.000314193	4.52E-06	0.000279526	0.002515951	4.52E-06
U1169.9/198(mstfaTHERMO)	0.007785482	0.007161443	0.006225772	0.008116075	0.005679152	0.007154244	0.005359321	0.007037783	0.004835693	0.008360227	0.007296045	0.010384446	0.00739864	0.004557686	0.008989627	0.007646074	0.006459205	0.008351533
U1205.8/198	0.002249106	4.52E-06	0.000526727	0.002119639	0.001899317	0.000441641	0.001880756	0.001625981	0.001105659	0.001970838	0.00245615	0.00195177	0.001964173	0.002110257	0.002318405	0.002189571	0.001655348	0.001142474
U1240.7/286	0.000693782	0.000827664	0.000403729	0.000238179	0.000681053	0.001410141	0.000771547	0.000519096	0.000899732	0.000459255	0.000786132	0.000385563	0.000972685	0.00075002	0.000767474	0.001072194	0.000277431	0.000704295
U1252.8/157	4.52E-06	0.000318064	0.000422218	0.000420072	0.000264408	0.000424708	0.000454233	0.000197541	0.000314966	4.52E-06	4.52E-06	4.52E-06	0.000328545	0.000211077	4.52E-06	0.000175882	4.52E-06	4.52E-06
U1290/198	0.014776361	0.013915605	0.014879933	0.017743232	0.010347323	0.013081368	0.011829889	0.014217311	0.012659079	0.023419657	0.021632114	0.028667943	0.0145552	0.016518363	0.027438053	0.018217446	0.012593956	0.018932213
U1317.1/199	0.001757862	9.2703E-05	0.000902042	4.52E-06	0.001834446	4.52E-06	0.001669099	0.002130367	4.52E-06	0.00229942	0.002640214	0.001145813	0.00145266	4.52E-06	4.52E-06	0.001028869	0.001283926	4.52E-06
U1347/183	0.019373025	0.015183417	0.013848116	0.015151213	0.012469124	0.015646219	0.009820333	0.012429822	0.011286236	0.025068598	0.020883497	0.028727285	0.016987973	0.014956255	0.027868183	0.019468373	0.013629525	0.02327672
U1415.0/255	0.000332116	4.52E-06	4.52E-06	0.000176481	4.52E-06	0.000348346	4.52E-06	4.52E-06	0.000140086	0.000439883	0.000804696	0.000387275	4.52E-06	4.52E-06	0.000246842	4.52E-06	4.52E-06	4.52E-06
U1434.1/255	0.04922796	0.042179319	0.044395501	0.04887984	0.029960096	0.044217455	0.033867244	0.029899755	0.031494928	0.079538526	0.072066003	0.087212245	0.049607294	0.052891804	0.08673993	0.055929894	0.03861454	0.05728598
U1488.1/200	0.00104193	0.000721663	4.52E-06	4.52E-06	0.000959878	0.000883167	0.000689691	0.000710126	0.000559512	0.001051679	0.001095015	0.001488711	0.001026231	0.00095306	0.001596322	0.001317197	0.001255685	0.001603567
U1530.2/314	0.037789678	0.046597348	0.049187231	0.023319187	0.033214253	0.041191496	0.028695506	0.022707618	0.043000843	0.054701539	0.084869596	0.048465839	0.061010631	0.045464447	0.041728056	0.061890406	0.034280065	0.035607205
U1574.4/369	0.003124655	4.52E-06	0.002992813	0.004537342	0.000869077	4.52E-06	0.001195727	0.002248284	0.001916019	0.00143983	0.000814547	0.005646116	0.001697015	0.000721825	4.52E-06	4.52E-06	0.001357153	0.001678319
U1578.3/174	0.013838114	0.01151312	0.010737595	0.01179763	0.007824863	0.010930727	0.00791379	0.007236599	0.007606929	0.021913524	0.020152468	0.023974647	0.013896206	0.013716568	0.023707234	0.015964551	0.009732806	0.015439019
U1602.7/244	0.001364128	0.000771839	0.000892095	0.001574649	0.001118971	0.001299477	4.52E-06	0.000773687	0.000796717	0.00161444	0.001509177	0.001250205	0.000970403	0.001129054	0.001116642	0.000865657	0.001024374	0.001128356
U1647.2/403	0.064489121	0.064781314	0.07120399	0.054292079	0.047891029	0.057715253	0.047846131	0.05854869	0.059312052	0.116776333	0.099195316	0.131063206	0.057835161	0.085110881	0.094498283	0.072231667	0.093058134	0.080045049
U1761.4/217	0.006223727	0.005290294	4.52E-06	0.011932922	4.52E-06	0.004027647	0.0029202	0.002822507	0.002607297	0.003792337	0.006106759	0.005192291	4.52E-06	0.008036087	0.004244331	4.52E-06	4.52E-06	0.004796336
U1767.3/243	0.021156484	0.023191967	0.029554861	0.037256524	0.025324217	0.029014199	0.026963105	0.033070969	0.034081988	0.025746702	0.029391939	0.03526794	0.027390728	0.037826216	0.034219629	0.030437999	0.048070314	0.040121804
U1791.1/223	0.003852965	0.00425991	0.000514842	0.001572153	0.001748978	0.001592653	0.003181291	0.001598935	4.52E-06	4.52E-06	0.002868802	0.004990667	0.006382402	0.002472667	0.002345774	0.001444368	4.52E-06	4.52E-06
U1849.2/285	0.000314623	0.001518597	0.001567855	0.003998266	0.001070906	0.001420039	0.000266272	0.01124616	0.001350233	0.00071368	0.000675781	0.000662422	0.001714484	0.000642731	4.52E-06	4.52E-06	0.008693279	4.52E-06
U1874.5/275	0.000876919	0.001153342	0.001373854	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.001538443	0.00106553	0.000840478	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06
U1939.4/308(polyol)	0.00055243	0.001021363	0.000693475	4.52E-06	0.000724116	0.000869874	0.000700162	4.52E-06	0.001197351	0.000990535	0.000814607	0.000874284	4.52E-06	0.001925665	4.52E-06	0.001295637	0.000832892	0.000787365
U1944.8/232	0.002370971	0.0041378	0.003731582	0.0029258	0.003130323	0.005125637	0.002398464	4.52E-06	0.004042865	0.004609028	0.008246918	0.00412644	0.004533138	0.007133535	0.004877045	0.003779999	0.006472789	0.002734269
U1966.1/217	0.002368595	0.000619007	0.001554387	0.007881342	0.000496304	0.000697981	0.001694886	0.001699178	0.000464737	0.00166104	0.000617096	0.004909705	4.52E-06	4.52E-06	0.003804314	4.52E-06	0.000817125	0.00343256
U2003.8/293	0.00011652	0.000561967	0.000206925	4.52E-06	4.52E-06	4.52E-06	0.000715937	4.52E-06	4.52E-06	0.000924326	4.52E-06	0.002927738	4.52E-06	0.000782105	0.001230242	4.52E-06	4.52E-06	4.52E-06
U2010.1/361	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.000848061	0.001236688	0.000807689	4.52E-06	0.000208099	0.000273346	4.52E-06	4.52E-06	4.52E-06
U2015/292	4.52E-06	0.002237516	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.002662795	0.00398456	0.00284283	0.001863391	0.002451422	0.002306387	0.001676598	0.002726744	0.002067265
U2058.0/289	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.000860196	0.000798654	0.000622069	4.52E-06	0.000397738	0.000355713	4.52E-06	0.000229465	4.52E-06
U2067.8/259	0.00575808	0.006830265	0.008783664	0.009281457	0.006459269	0.008084705	0.006852566	0.009260871	0.008657648	0.011728826	0.010310369	0.011562108	0.00841758	0.019995799	0.01119813	0.00796482	0.012521799	0.01206915
U2106/245	0.000194298	0.000241173	0.000707625	0.000626227	0.000359937	0.000579051	0.000518559	0.000563643	0.000424093	4.52E-06	0.000753357	0.000682028	0.000479172	0.001075426	0.000485491	0.000736244	0.000821813	0.000388806
U2184.1/299	0.002082331	0.001745389	0.002559629	0.002201731	0.001441589	0.001424954	0.00150416	0.001024086	0.001367794	0.003393072	0.002942114	0.004614522	0.002173089	0.004567806	0.004402699	0.003906825	0.004901172	0.003303984
U2197.2/494	4.52E-06	0.000130992	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.000303465	0.000400243	0.000382586	0.000217914	0.000276338	0.00017449	0.000195346	4.52E-06	0.000147726
U2206.2/299	0.097528462	0.109064751	0.144643785	0.182310823	0.106140502	0.158529826	0.127547832	0.107708453	0.122401946	0.183410694	0.22225077	0.194399313	0.124619554	0.219205502	0.136642102	0.183587618	0.160294699	0.12457798
U2229.8/204	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.000273898	0.000289628	0.000357123	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06
U2279.8/290	0.00053401	0.000820761	0.000498203	4.52E-06	0.00026131	0.000432512	0.000197425	0.000225538	0.000201787	0.00105236	0.00114673	0.001439857	0.000591158	0.000578439	0.000506613	0.000510954	0.000484277	0.000371396
U2302.4/292	0.002339724	0.003699316	0.002724789	0.002074197	0.001727966	0.003178127	0.001072112	0.000888954	0.002054672	0.004165832	0.004371325	0.0046905	0.003100912	0.004041746	0.003697983	0.003196523	0.002189328	0.002759047
U2315.2/245	0.000512448	0.000471151	0.00046666	0.000353142	0.00045908	0.000382442	0.00031458	0.000333041	0.000519428	0.000922191	0.000917613	0.00094568	0.000253228	0.001337616	0.000903169	0.000353344	0.000550373	0.00057632
U2373.5/292	0.039737482	0.050186872	0.03910223	0.042067468	0.038209363	0.042212371	0.034403679	0.03231149	0.035185096	0.062070497	0.069996395	0.069708286	0.05246877	0.072844211	0.053984886	0.055330851	0.05672436	0.052650715
U2400.1/179	0.001514563	0.000173627	4.52E-06	0.000260879	4.52E-06	4.52E-06	0.000956634	0.002438051	0.00111033	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.000774941	0.000423148	0.000242584	0.000143378
U2473.7/259	0.001350907	0.001130723	0.002043667	0.000666991	0.000880325	0.001203893	0.001242054	0.001438171	0.001798402	0.00357795	0.003559308	0.0041581	0.001118432	0.002094444	0.002564534	0.001930963	0.00137284	0.00261153
U2493.7/204	0.008442156	0.008172598	0.012572441	0.011369323	0.006998586	0.007600381	0.008919776	0.007886249	0.007705919	0.008717162	0.010547667	0.010622223	0.008068441	0.010491759	0.00902348	0.008548639	0.010547539	0.009466969
U2499.5/363	0.000890502	0.001103465	0.000894492	0.000297134	0.001376983	0.000848248	0.000490319	0.001422941	0.001195097	0.002396666	0.002079208	0.002083481	0.000755791	0.000968756	0.000753702	0.00184929	0.00173696	0.00136457
U2501.4/321	0.004974166	0.005495568	0.004168288	0.005474024	0.004601747	0.004241437	0.004470191	0.004180757	0.004283926	0.013255964	0.01334862	0.013281496	0.007232508	0.009349759	0.00923389	0.009092515	0.007219744	0.008251682
U2507.8/321	0.002724224	4.52E-06	0.005420087	0.002886343	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.00370823	0.007314101	0.004562621	0.004409249	0.004832782	0.003730439	4.52E-06	0.00372216	0.003466374
U2522.9/437	0.005806766	0.005444385	0.00590377	0.015255465	0.004882379	0.008159819	0.006306289	0.004519802	0.006894424	0.001754553	0.008358295	0.010357136	0.005443343	0.004554752	0.011744488	0.007928497	0.006675638	0.009809189
U2541.2/437	0.001752276	0.000749593	0.002112176	0.001899035	0.001267769	0.00185176	0.001028322	0.002795265	0.001230516	0.002346078	0.001923377	0.001481475	0.000407962	0.000689519	0.001988752	0.001779192	0.00165029	0.000674619
U2550.4/219(sug)	7.76381E-05	3.33333E-05	4.52322E-06	4.52E-06	9.20423E-06	2.38875E-05	1.82689E-05	3.31058E-05	5.10369E-05	1.55295E-05	3.65854E-05	6.86755E-05	3.99389E-05	5.71697E-05	0.00010243	6.45976E-05	4.52E-06	4.84258E-05
U2593.5/289	0.029424568	0.032816675	0.042680509	0.077970732	0.034737162	0.051031144	0.041364921	0.027118524	0.039648489	0.046930806	0.049384735	0.047881377	0.030901508	0.031237155	0.061640958	0.055610131	0.046247348	0.053191104
U2659.3/204	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.001393418	4.52E-06	0.001834102	0.002299313	0.001992863	0.001388663	0.002247275	4.52E-06	0.001601464	0.003108991	4.52E-06
U2701/361	0.000238318	0.000976297	0.001767429	0.000407587	0.000258685	0.00165144	0.000396068	0.000584664	0.000930576	0.001815803	0.002153164	0.002675467	0.000988471	0.001895107	0.00260862	0.001617546	0.001986088	0.0022358
U2723/361	0.000486964	0.000477172	0.000944018	0.001494859	0.000944859	0.0013371	0.000701586	0.000981384	0.000623994	0.002143534	0.0017347	0.002183487	0.001022583	0.001961332	0.001835805	0.001659823	0.001755386	0.001946803
U2729.1/553	0.002532302	0.003597967	0.002964585	0.00373332	0.002248455	0.003018019	0.00290885	0.00262904	0.002851634	0.003149272	4.52E-06	4.52E-06	0.002188063	4.52E-06	0.002145281	0.002981183	0.003449391	0.005748977
U2803.7/204(479)	0.100196734	0.076550929	0.081488747	0.177095632	0.058052057	0.070034317	0.103344337	0.120716087	0.078748003	0.082237966	0.051546362	0.126471209	0.039660548	0.052512578	0.069235637	0.071771947	0.08434132	0.121129949
U2805.3/191	0.002520727	0.004706759	0.004783637	0.002281015	0.00320776	0.004890968	0.003852397	0.004287568	0.004868209	0.003194676	0.004500521	0.003620356	0.003627163	0.004069333	0.002022686	0.00665099	0.00468042	0.002878956
U2829.4/479	0.041146057	0.049741625	0.044970896	0.055182929	0.030159033	0.045092914	0.055218285	0.039610147	0.049684692	0.03452721	0.034535032	0.045345404	0.030313978	0.033122492	0.027719122	0.055886378	0.037279212	0.041004934
U2834.5/204	0.029198554	0.029355033	0.029319527	0.033794202	0.0180868	0.025300709	0.026962365	0.025821219	0.029149266	0.02946451	0.020928522	0.041549737	0.016535021	0.01134797	0.019028511	0.025247217	0.019258107	0.030881792
U2841.2/361	4.52E-06	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.005525011	4.52E-06	4.52E-06	4.52E-06	4.52E-06	0.012131012	0.013061178	0.005876144	0.011489546	0.009778427	0.003116922	0.010196649	0.008841319
U2872.3/361	0.008324717	0.008700037	0.004128974	0.003128091	0.00211472	0.004202204	0.003179168	0.0036294	0.003216833	0.012162524	0.011992532	0.011481426	0.00289273	0.004424266	0.004805834	0.007893815	0.009332861	0.004671889
U2910.9/433	0.071811236	0.10312585	0.105922372	0.106429015	0.085503526	0.113720352	0.140094723	0.111478859	0.139454649	0.066568229	0.072591281	0.064926739	0.078975218	0.097069303	0.056536908	0.135175397	0.105030577	0.088963423
U2922.1/251	4.52E-06	0.00013081	0.000621247	4.52E-06	0.000403629	0.000679607	0.000182187	0.000283576	0.001306541	0.0006905	0.000180334	0.000321368	0.000785384	0.000846431	0.000605584	0.000694711	0.000546359	0.00011796
U2932.3/204(479)	0.081344269	0.077410293	0.085494989	0.123546115	0.057256075	0.06986191	0.100328852	0.099281718	0.088204376	0.074675919	0.053786737	0.096278044	0.046231357	0.058765655	0.055801688	0.077918769	0.075465431	0.089545151
U3005.1/204	0.002202854	0.004603895	0.002429241	0.00113562	0.001979492	0.002235037	0.002502701	0.00168563	0.002193325	0.003565374	0.005561509	0.003351608	0.002326687	0.002883182	0.001279948	0.002934534	0.002840264	0.001840453
U3032.5/204	0.003126445	4.52E-06	0.006939141	0.005507704	0.002926371	4.52E-06	0.003910874	0.003767002	4.52E-06	0.008294095	0.005949688	0.006625833	0.003766133	4.52E-06	0.005694247	0.005285776	0.005660421	0.004593529
U3054.3/204	0.003933962	0.003389626	0.006176622	0.010382148	0.01340136	0.007710315	0.004189876	0.003608507	0.006269759	0.013755071	0.011076426	0.013945268	0.008255127	0.027844708	0.021199709	0.007427408	0.007612182	0.009724814
U3110.1/433	0.001082424	0.001802893	0.001261509	0.003163723	0.000820364	0.001829337	0.002058937	0.00122389	0.001871151	0.004438513	0.006900023	0.004169221	0.002036932	0.003263163	0.002704787	0.003971638	0.003348405	0.003337429
U3272.7/361(trisaccharide)	0.187809543	0.209437129	0.26781191	0.243579771	0.201336528	0.267971351	0.210078023	0.198360282	0.194574513	0.237397777	0.263342648	0.264833549	0.186625239	0.193629469	0.210224224	0.244770777	0.193891753	0.16883113
U3442.3/361	0.001722084	0.002316598	0.00281879	0.003693597	0.002658772	0.005172827	0.004594913	0.00403324	0.004270657	0.005511841	0.003671386	0.003521446	0.002196934	0.007693324	0.007573464	0.005493977	0.004017913	0.004869552
U3471.6/361	4.52E-06	0.000170928	0.000167677	0.000503255	0.000169943	0.001129338	7.40831E-05	0.000158237	0.00025545	0.000973236	0.000615899	0.000921352	0.000383719	0.003295808	0.000947173	0.001110299	0.000807283	0.000706201
U3477.2/361	7.52241E-05	0.000398282	0.000391936	0.000790829	0.000346394	0.000834407	0.000927145	0.000140832	0.001652616	0.001574572	0.001421406	0.002185464	0.0002651	0.000900311	0.000561641	0.001565974	0.000877072	0.000614012
U3701/368	0.000346387	0.000537839	4.52E-06	4.52E-06	4.52E-06	0.000668818	4.52E-06	4.52E-06	8.13518E-05	0.000738939	0.001107922	0.00059133	0.000880378	0.002172607	0.002050754	0.000651393	0.000381878	0.000426069
Uridine	0.004202669	0.006097103	0.006756687	0.009254484	0.009654193	0.008614378	0.009468806	0.007560641	0.012450432	0.011434944	0.007960042	0.009014794	0.012688533	0.013743174	0.008510205	0.015438436	0.010593026	0.012292498
Valine	1.186782185	1.078834586	1.11429152	0.809118434	0.6905705	0.898800235	0.720773805	0.781121343	0.740631227	1.910952319	1.092249683	1.188072141	0.740336085	0.878054369	0.98502497	0.757934416	0.768464558	0.804584192
Xylitol	0.073936489	0.085177572	0.091528108	0.141416035	0.170530685	0.205168752	0.123011161	0.125178797	0.123643616	0.098661846	0.088924187	0.057625681	0.126729543	0.15635417	0.312763147	0.133036483	0.096636786	0.166094384
Xylose	0.045091756	0.048315083	0.037640856	0.043785394	0.040158236	0.040398243	0.0373715	0.025022421	0.029790768	0.045209578	0.060941598	0.045729435	0.038508497	0.05444445	0.037800882	0.049711543	0.027516346	0.046956092
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	unit	metabolite_fullname	RI	characteristic_m/z	PubChem_CID	Software	Mode
2,4-Dihydroxybutanoic acid	arbitrary/mg DW	2-4-dihydroxybutanoate!1416.5/219_OA	1416.5	219	192742	AMDIS	Splitless
2-Aminobutyric acid	arbitrary/mg DW	alphaaminobutyrate!1173.1/130_AA	1173.1	130	6657	AMDIS	Splitless
3-Aminoisobutanoic acid	nmoles/mg DW	b-aminoisobutyrate$sum!sum_AA	sum		64956	TargetLynx	Splitless
3-indoleacetonitrile	arbitrary/mg DW	beta-indole-3-acetonitrile!1875.1/228_OTHER	1875.1	228	351795	TargetLynx	Splitless
Adenine	nmoles/mg DW	Adenine-1!1867.7/264_OTHER	1867.7	264	190	TargetLynx	Splitless
Agmatine	nmoles/mg DW	Agmatine(-NH3)!1743.7/174_OTHER	1743.7	174	199	TargetLynx	Splitless
Alanine	nmoles/mg DW	Alanine$2tms!1079.5/116_AA	1079.5	116	5950	TargetLynx	Split30
Allantoin	arbitrary/mg DW	Allantoin$sum!1963.3/331_OTHER	1963.3	331	439714	AMDIS	Splitless
alpha-Tocopherol	nmoles/mg DW	alpha-Tocopherol!3146.6/502.4_APO	3146.6	502.4	14985	TargetLynx	Splitless
Aminoadipic acid	nmoles/mg DW	a-Aminoadipate!1719.2/260_AA	1719.2	260	469	TargetLynx	Splitless
Arabinose	nmoles/mg DW	Arabinose!1662.9/307_SUG	1662.9	307	66308	TargetLynx	Splitless
Arabitol	nmoles/mg DW	Arabitol!1726.8/319_OTHER	1726.8	319	94154	TargetLynx	Splitless
Arginine	nmoles/mg DW	Arg$sum!sum_AA	sum		6322	TargetLynx	Splitless
Asparagine	nmoles/mg DW	Asn$sum!sum_AA	sum		6267	TargetLynx	Splitless
Aspartic acid	nmoles/mg DW	Aspartate$3tms!1515.6/232_AA	1515.6	232	5960	TargetLynx	Splitless
beta-Alanine	nmoles/mg DW	beta-Alanine$sum!sum_AA	sum		239	TargetLynx	Splitless
Campesterol	nmoles/mg DW	Campesterol!3262.1/382_APO	3262.1	382	173183	TargetLynx	Splitless
Catechin	arbitrary/mg DW	Catechin!2871.3/368_FLAVO	2871.3	368	9064	AMDIS	Splitless
Citric acid	nmoles/mg DW	Citrate!1819.8/273_OA	1819.8	273	311	TargetLynx	Splitless
Cysteine	nmoles/mg DW	Cystein$1!1556.7/220_AA	1556.7	220	5862	TargetLynx	Splitless
D-Malic acid	nmoles/mg DW	Malate!1483.7/133_OA	1483.7	133	92824	TargetLynx	Splitless
Erythritol	nmoles/mg DW	Erythritol!1500/205_OTHER	1500	205	222285	TargetLynx	Splitless
Erythronic acid	arbitrary/mg DW	Erythronate!1538.6/292_OA	1538.6	292	2781043	TargetLynx	Splitless
Ethanolamine	nmoles/mg DW	Ethanolamine$3tms!1269.8/174_OTHER	1269.8	174	700	TargetLynx	Splitless
Fructose	nmoles/mg DW	Fructose$meox1!1870.2/307_SUG	1870.2	307	5984	TargetLynx	Splitless
Fumaric acid	nmoles/mg DW	Fumarate!1358.8/143_OA	1358.8	143	444972	TargetLynx	Splitless
Galactinol	nmoles/mg DW	Galactinol$1!2992.0/433_SUG	2992	433	11727586	TargetLynx	Splitless
Galactonic acid	nmoles/mg DW	Galactonate!1996.4/292_OA	1996.4	292	128869	TargetLynx	Splitless
Galactose	nmoles/mg DW	Galactose$meox1!1880.7/319_SUG	1880.7	319	6036	TargetLynx	Splitless
Galactosylglycerol	arbitrary/mg DW	Digalactosylglycerol!3112.8/204_SUG	3112.8	204	656504	TargetLynx	Splitless
gamma-Aminobutyric acid	nmoles/mg DW	GABA$sum!sum_AA	sum		119	TargetLynx	Splitless
gamma-Tocopherol	nmoles/mg DW	gamma-Tocopherol!3005.8/488_APO	3005.8	488	92729	TargetLynx	Splitless
Gluconic acid	nmoles/mg DW	Gluconate!2001.0/333_OA	2001	333	10690	TargetLynx	Splitless
Glucose	nmoles/mg DW	Glucose$meox1!1888.1/160_SUG	1888.1	160	5793	TargetLynx	Splitless
Glucose 6-phosphate	nmoles/mg DW	Glucose-6-P$meox1!2315.5/299_PHOSPHO	2315.5	299	5958	TargetLynx	Splitless
Glutamic acid	nmoles/mg DW	Glutamate$3tms!1622.2/246_AA	1622.2	246	33032	TargetLynx	Splitless
Glutamine	nmoles/mg DW	Gln$sum!sum_AA	sum		5961	TargetLynx	Splitless
Glyceric acid	nmoles/mg DW	Glycerate!1337.5/292_OA	1337.5	292	439194	TargetLynx	Splitless
Glycine	nmoles/mg DW	Glycine$sum!sum_AA	sum		750	TargetLynx	Splitless
Glycolic acid	nmoles/mg DW	Glycolate!1084.9/147_OA	1084.9	147	757	AMDIS	Splitless
Histidine	nmoles/mg DW	Histidine$sum!sum_AA	sum		6274	TargetLynx	Splitless
Homoserine	arbitrary/mg DW	Homoserine!1451.4/218_AA	1451.4	218	12647	TargetLynx	Splitless
Inositol-Phosphate	arbitrary/mg DW	myo-Inositol-1-P!2427.7/299_PHOSPHO	2427.7	299	440194	AMDIS	Splitless
Isoleucine	nmoles/mg DW	Isoleucine$2tms!1300.3/158_AA	1300.3	158	6306	TargetLynx	Splitless
Isothiocyanoethylphosphate	arbitrary/mg DW	Isothiocyanoethylphosphate!1243.9/211_PHOSPHO	1243.9	211	#N/A	AMDIS	Splitless
L-Dehydroascorbic acid	arbitrary/mg DW	Dehydroascorbate$sum!sum_OA	sum		440667	TargetLynx	Splitless
Leucine	nmoles/mg DW	Leucine$2tms!1278.9/158_AA	1278.9	158	6106	TargetLynx	Splitless
Linoleic acid	arbitrary/mg DW	Linoleic acid!2208.9/337_FA	2208.9	337	5280450	TargetLynx	Splitless
Lysine	nmoles/mg DW	Lys$sum!sum_AA	sum		5962	TargetLynx	Splitless
Malonic acid	nmoles/mg DW	Malonate!1201.8/233_OA	1201.8	233	867	TargetLynx	Splitless
Maltose	nmoles/mg DW	Maltose$meox1!2731.2/160_SUG	2731.2	160	439186	TargetLynx	Splitless
Mannitol	nmoles/mg DW	Mannitol!1930.6/307_OTHER	1930.6	307	6251	TargetLynx	Splitless
Mannose	nmoles/mg DW	Mannose$meox1!1878.1/319_SUG	1878.1	319	18950	TargetLynx	Splitless
Methanolphosphate	arbitrary/mg DW	Monomethylphosphate!1176.5/241_PHOSPHO	1176.5	241	13130	AMDIS	Splitless
Methionine	nmoles/mg DW	Methionine$2tms!1515.7/176_AA	1515.7	176	6137	TargetLynx	Split30
MG 16:0	arbitrary/mg DW	Monopalmitine!2593.3/371_APO	2593.3	371	14900	TargetLynx	Splitless
MG 18:0	arbitrary/mg DW	Monostearin!2774/399_APO	2774	399	24699	TargetLynx	Splitless
MG 18:2	arbitrary/mg DW	Monolinolein!2751.1/395_APO	2751.1	395	5283469	AMDIS	Splitless
Myo-inositol	nmoles/mg DW	myo-Inositol!2086.7/318_OTHER	2086.7	318	892	TargetLynx	Splitless
Nicotinic acid	arbitrary/mg DW	Nicotinate!1302.4/180_OA	1302.4	180	938	TargetLynx	Splitless
Octadecatrienoic acid	arbitrary/mg DW	Linolenic acid!2214.4/335_FA	2214.4	335	5280934	TargetLynx	Splitless
Oxoglutaric acid	nmoles/mg DW	2-Oxoglutarate!1573.6/198_OA	1573.6	198	51	TargetLynx	Splitless
Pentonic acid	arbitrary/mg DW	Lyxonate!1759.1/292_OA	1759.1	292	10264	AMDIS	Splitless
Pentonic acid-4	arbitrary/mg DW	Pentonate-4!1782.9/292_OA	1782.9	292	10264	AMDIS	Splitless
Phenylalanine	nmoles/mg DW	Phenylalanine$sum!sum_AA	sum		6140	TargetLynx	Splitless
Phosphoric acid	nmoles/mg DW	Phosphate!1274.7/299_PHOSPHO	1274.7	299	1004	TargetLynx	Splitless
Pipecolic acid	nmoles/mg DW	Pipecolate!1371.2/156_OA	1371.2	156	439227	TargetLynx	Splitless
Porphyrin-ring	arbitrary/mg DW	Porphine!1339/184_OTHER	1339	184	5481287	AMDIS	Splitless
Proline	nmoles/mg DW	Proline$2tms!1303.1/142_AA	1303.1	142	145742	TargetLynx	Splitless
Putrescine	nmoles/mg DW	Putrescine$sum!sum_OTHER	sum		1045	TargetLynx	Splitless
Quinic acid	arbitrary/mg DW	Quinate!1857.9/345_OA	1857.9	345	6508	AMDIS	Splitless
Raffinose	nmoles/mg DW	Raffinose!3356.6/217_SUG	3356.6	217	439242	TargetLynx	Split30
Ribonic acid	arbitrary/mg DW	Ribonate$2!1759.4/333_OA	1759.4	333	5460677	TargetLynx	Splitless
Ribose	nmoles/mg DW	Ribose!1679.1/307_SUG	1679.1	307	5779	TargetLynx	Splitless
Scyllo-inositol	nmoles/mg DW	Inositol-scyllo!2029/318_OTHER	2029	318	892	TargetLynx	Splitless
Serine	nmoles/mg DW	Serine$3tms!1365.3/218_AA	1365.3	218	5951	TargetLynx	Splitless
Sitosterol	nmoles/mg DW	beta-Sitosterol!3344.6/396_APO	3344.6	396	222284	TargetLynx	Splitless
sn-Glycero-2-phosphate	arbitrary/mg DW	Glycerol-2-P!1727.9/299_PHOSPHO	1727.9	299	2526	AMDIS	Splitless
sn-Glycero-3-phosphate	arbitrary/mg DW	Glycerol-3-P!1762.7/299_PHOSPHO	1762.7	299	439162	TargetLynx	Splitless
Sorbitol	nmoles/mg DW	Sorbitol!1938.2/307_OTHER	1938.2	307	5780	TargetLynx	Splitless
Stachyose	nmoles/mg DW	Stachyose!4405/361_SUG	4405	361	439531	TargetLynx	Splitless
Stigmasterol	nmoles/mg DW	Stigmasterol!3302/484_APO	3302	484	5280794	TargetLynx	Splitless
Succinic acid	nmoles/mg DW	Succinate!1320.9/247_OA	1320.9	247	1110	TargetLynx	Splitless
Sucrose	nmoles/mg DW	Sucrose!2641.2/451_SUG	2641.2	451	5988	TargetLynx	Split30
Sucrose 6-phosphate	nmoles/mg DW	Sucrose-6-P!3012.2/315_PHOSPHO	3012.2	315	644101	TargetLynx	Splitless
Threitol	arbitrary/mg DW	Threitol!1493.0/205_OTHER	1493	205	169019	TargetLynx	Splitless
Threonic acid	arbitrary/mg DW	Threonate!1560.0/292_OA	1560	292	5460407	TargetLynx	Splitless
Threonine	nmoles/mg DW	Threonine$3tms!1389.9/218_AA	1389.9	218	6288	TargetLynx	Splitless
trans-Aconitic acid	nmoles/mg DW	Aconitate!1748.1/375_OA	1748.1	375	444212	TargetLynx	Splitless
Trehalose	nmoles/mg DW	Trehalose!2748.2/191_SUG	2748.2	191	7427	AMDIS	Splitless
Tryptophan	nmoles/mg DW	Tryptophan$sum!sum_AA	sum		6305	AMDIS	Splitless
Tyramine	arbitrary/mg DW	Tyramine!1909.5/174_OTHER	1909.5	174	5610	AMDIS	Splitless
Tyrosine	nmoles/mg DW	Tyrosine$sum!sum_AA	sum		6057	TargetLynx	Splitless
U0970.7/184	arbitrary/mg DW	U0970.7/184!0970.7/1848_U	970.7	1848		AMDIS	Splitless
U1070.1/131	arbitrary/mg DW	U1070.1/131!1070.1/131_U	1070.1	131		AMDIS	Splitless
U1093.6/147	arbitrary/mg DW	U1093.6/147!1093.6/147_U	1093.6	147		AMDIS	Splitless
U1121.3/332	arbitrary/mg DW	U1121.3/332!1121.3/332_U	1121.3	332		AMDIS	Splitless
U1124.3/140	arbitrary/mg DW	U1124.3/140!1124.3/140_U	1124.3	140		AMDIS	Splitless
U1127.5/140	arbitrary/mg DW	U1127.5/140!1127.5/140_U	1127.5	140		AMDIS	Splitless
U1137/184	arbitrary/mg DW	U1137/184!1137/184_U	1137	184		AMDIS	Splitless
U1169.9/198(mstfaTHERMO)	arbitrary/mg DW	U1169.9/198(mstfaTHERMO)!1169.9/198_U	1169.9	198		AMDIS	Splitless
U1205.8/198	arbitrary/mg DW	U1205.8/198!1205.8/198_U	1205.8	198		AMDIS	Splitless
U1240.7/286	arbitrary/mg DW	U1240.7/286!1240.7/286_U	1240.7	286		AMDIS	Splitless
U1252.8/157	arbitrary/mg DW	U1252.8/157!1252.8/157_U	1252.8	157		AMDIS	Splitless
U1290/198	arbitrary/mg DW	U1290/198!1290/198_U	1290	198		AMDIS	Splitless
U1317.1/199	arbitrary/mg DW	U1317.1/199!1317.1/199_U	1317.1	199		AMDIS	Splitless
U1347/183	arbitrary/mg DW	U1347/183!1347/183_U	1347	183		AMDIS	Splitless
U1415.0/255	arbitrary/mg DW	U1415.0/255!1415.0/255_U	1415	255		AMDIS	Splitless
U1434.1/255	arbitrary/mg DW	U1434.1/255!1434.1/255_U	1434.1	255		AMDIS	Splitless
U1488.1/200	arbitrary/mg DW	U1488.1/200!1488.1/200_U	1488.1	200		AMDIS	Splitless
U1530.2/314	arbitrary/mg DW	U1530.2/314!1530.2/314_U	1530.2	314		AMDIS	Splitless
U1574.4/369	arbitrary/mg DW	U1574.4/369!1574.1/369_U	1574.1	369		AMDIS	Splitless
U1578.3/174	arbitrary/mg DW	U1578.3/174!1578.3/174_U	1578.3	174		AMDIS	Splitless
U1602.7/244	arbitrary/mg DW	U1602.7/244!1602.7/244_U	1602.7	244		AMDIS	Splitless
U1647.2/403	arbitrary/mg DW	U1647.2/403!1647.2/403_U	1647.2	403		AMDIS	Splitless
U1761.4/217	arbitrary/mg DW	U1761.4/217!1761.4/217_U	1761.4	217		AMDIS	Splitless
U1767.3/243	arbitrary/mg DW	U1767.3/243!1767.3/243_U	1767.3	243		AMDIS	Splitless
U1791.1/223	arbitrary/mg DW	U1791.1/223!1791.1/223_U	1791.1	223		AMDIS	Splitless
U1849.2/285	arbitrary/mg DW	U1849.2/285!1849.2/285_U	1849.2	285		AMDIS	Splitless
U1874.5/275	arbitrary/mg DW	U1874.5/275!1874.5/275_U	1874.5	275		AMDIS	Splitless
U1939.4/308(polyol)	arbitrary/mg DW	U1939.4/308(polyol)!1939.4/308_U	1939.4	308		AMDIS	Splitless
U1944.8/232	arbitrary/mg DW	U1944.8/232!1944.8/232_U	1944.8	232		AMDIS	Splitless
U1966.1/217	arbitrary/mg DW	U1966.1/217!1966.1/217_U	1966.1	217		AMDIS	Splitless
U2003.8/293	arbitrary/mg DW	U2003.8/293!2003.8/293_U	2003.8	293		AMDIS	Splitless
U2010.1/361	arbitrary/mg DW	U2010.1/361!2010.1/361_U	2010.1	361		AMDIS	Splitless
U2015/292	arbitrary/mg DW	U2015/292!2015/292_OA	2015	292		AMDIS	Splitless
U2058.0/289	arbitrary/mg DW	U2058.0/289!2058.0/289_U	2058	289		AMDIS	Splitless
U2067.8/259	arbitrary/mg DW	U2067.8/259!2067.8/259_U	2067.8	259		AMDIS	Splitless
U2106/245	arbitrary/mg DW	U2106/245!2106/245_U	2106	245		AMDIS	Splitless
U2184.1/299	arbitrary/mg DW	U2184.1/299!2184.1/299_U	2184.1	299		AMDIS	Splitless
U2197.2/494	arbitrary/mg DW	U2197.2/494!2197.2/494_U	2197.2	494		AMDIS	Splitless
U2206.2/299	arbitrary/mg DW	U2206.2/299!2206.2/299_PHOSPHO	2206.2	299		AMDIS	Splitless
U2229.8/204	arbitrary/mg DW	U2229.8/204!2229.8/204_U	2229.8	204		AMDIS	Splitless
U2279.8/290	arbitrary/mg DW	U2279.8/290!2279.8/290_U	2279.8	290		AMDIS	Splitless
U2302.4/292	arbitrary/mg DW	U2302.4/292!2302.4/292_U	2302.4	292		AMDIS	Splitless
U2315.2/245	arbitrary/mg DW	U2315.2/245!2315.2/245_U	2315.2	245		AMDIS	Splitless
U2373.5/292	arbitrary/mg DW	U2373.5/292!2373.5/292_U	2373.5	292		AMDIS	Splitless
U2400.1/179	arbitrary/mg DW	U2400.1/179!2400.1/179_U	2400.1	179		TargetLynx	Split30
U2473.7/259	arbitrary/mg DW	U2473.7/259!2473.7/259_U	2473.7	259		AMDIS	Splitless
U2493.7/204	arbitrary/mg DW	U2493.7/204!2493.7/204_U	2493.7	204		AMDIS	Splitless
U2499.5/363	arbitrary/mg DW	U2499.5/363!2499.5/363_U	2499.5	363		AMDIS	Splitless
U2501.4/321	arbitrary/mg DW	U2501.4/321!2501.4/321_U	2501.4	321		AMDIS	Splitless
U2507.8/321	arbitrary/mg DW	U2507.8/321!2507.8/321_U	2507.8	321		AMDIS	Split30
U2522.9/437	arbitrary/mg DW	U2522.9/437!2522.9/437_U	2522.9	437		AMDIS	Splitless
U2541.2/437	arbitrary/mg DW	U2541.2/437!2541.2/437_U	2541.2	437		AMDIS	Splitless
U2550.4/219(sug)	arbitrary/mg DW	U2550.4/219(sug)!2550.4/219_U	2550.4	219		TargetLynx	Splitless
U2593.5/289	arbitrary/mg DW	U2593.5/289!2593.5/289_U	2593.5	289		AMDIS	Splitless
U2659.3/204	arbitrary/mg DW	U2659.3/204!2659.3/204_U	2659.3	204		AMDIS	Splitless
U2701/361	arbitrary/mg DW	U2701/361!2701/361_U	2701	361		AMDIS	Splitless
U2723/361	arbitrary/mg DW	U2723/361!2723/361_U	2723	361		AMDIS	Splitless
U2729.1/553	arbitrary/mg DW	U2729.1/553!2729.1/553_U	2729.1	553		AMDIS	Splitless
U2803.7/204(479)	arbitrary/mg DW	U2803.7/204(479)!2803.7/204(479)_U	2803.7	204(479)		AMDIS	Splitless
U2805.3/191	arbitrary/mg DW	U2805.3/191!2805.3/191_U	2805.3	191		AMDIS	Splitless
U2829.4/479	arbitrary/mg DW	U2829.4/479!2829.4/479_U	2829.4	479		AMDIS	Splitless
U2834.5/204	arbitrary/mg DW	U2834.5/204!2834.5/204_U	2834.5	204		AMDIS	Splitless
U2841.2/361	arbitrary/mg DW	U2841.2/361!2841.2/361_U	2841.2	361		AMDIS	Splitless
U2872.3/361	arbitrary/mg DW	U2872.3/361!2872.3/361_U	2872.3	361		AMDIS	Splitless
U2910.9/433	arbitrary/mg DW	U2910.9/433!2910.9/433_U	2910.9	433		AMDIS	Splitless
U2922.1/251	arbitrary/mg DW	U2922.1/251!2922.1/251_U	2922.1	251		AMDIS	Splitless
U2932.3/204(479)	arbitrary/mg DW	U2932.3/204(479)!2932.3/204(479)_U	2932.3	204(479)		AMDIS	Splitless
U3005.1/204	arbitrary/mg DW	U3005.1/204!3005.1/204_U	3005.1	204		AMDIS	Splitless
U3032.5/204	arbitrary/mg DW	U3032.5/204!3032.5/204_U	3032.5	204		AMDIS	Splitless
U3054.3/204	arbitrary/mg DW	U3054.3/204!3054.3/204_U	3054.3	204		AMDIS	Splitless
U3110.1/433	arbitrary/mg DW	U3110.1/433!3110.1/433_U	3110.1	433		AMDIS	Splitless
U3272.7/361(trisaccharide)	arbitrary/mg DW	U3272.7/361(trisaccharide)!3272.7/361_SUG	3272.7	361		AMDIS	Splitless
U3442.3/361	arbitrary/mg DW	U3442.3/361!3442.3/361_U	3442.3	361		AMDIS	Splitless
U3471.6/361	arbitrary/mg DW	U3471.6/361!3471.6/361_U	3471.6	361		AMDIS	Splitless
U3477.2/361	arbitrary/mg DW	U3477.2/361!3477.2/361_U	3477.2	361		AMDIS	Splitless
U3701/368	arbitrary/mg DW	U3701/368!3701/368_U	3701	368		AMDIS	Splitless
Uridine	arbitrary/mg DW	Uridine$1!2454/224_OTHER	2454	224	6029	AMDIS	Splitless
Valine	nmoles/mg DW	Valine$2tms!1213.6/218_AA	1213.6	218	6287	TargetLynx	Splitless
Xylitol	nmoles/mg DW	Xylitol!1713.2/319_OTHER	1713.2	319	6912	TargetLynx	Splitless
Xylose	nmoles/mg DW	Xylose$meox2!1656.7/307_SUG	1656.7	307	135191	TargetLynx	Splitless
METABOLITES_END
#END