#METABOLOMICS WORKBENCH Jwedow_20181009_133058_mwtab.txt DATATRACK_ID:1535 STUDY_ID:ST001071 ANALYSIS_ID:AN001753 PROJECT_ID:PR000717
VERSION             	1
CREATED_ON             	October 10, 2018, 1:44 pm
#PROJECT
PR:PROJECT_TITLE                 	Guinea Grass elevated CO2 and warming Project
PR:PROJECT_TYPE                  	Elevated temperature and CO2 treatment
PR:PROJECT_SUMMARY               	Experiment to test the response of Panicum maximum Jacq.(Guinea Grass) to
PR:PROJECT_SUMMARY               	elevated temperature (+2C) and CO2 (600ppm) or combination at University of Sao
PR:PROJECT_SUMMARY               	Paulo in Ribeirao Preto, Sao Paulo Brazil. Each plot was 2-m in diameter; [CO2]
PR:PROJECT_SUMMARY               	was controlled using Free Air CO2 Enrichment and canopy warming was provided by
PR:PROJECT_SUMMARY               	infrared ceramic heaters as described by Britto de Assis Prado et al.
PR:PROJECT_SUMMARY               	(2016).Samples for untargeted metabolomics (with GC-MS), de novo
PR:PROJECT_SUMMARY               	transcriptomics, and RNASeq, were taken 30 and 50 days post treatment exposure
PR:PROJECT_SUMMARY               	(May 22, 2014 and July 14, 2014). Lyophilized leaf material was sent to the
PR:PROJECT_SUMMARY               	University of Illinois Urbana-Champaign(Ainsworth lab) for the untargeted
PR:PROJECT_SUMMARY               	metabolomics, transcript assembly and RNASeq.
PR:INSTITUTE                     	Univeristy of Sao Paulo
PR:DEPARTMENT                    	Department of Biology-FFCLRP
PR:LABORATORY                    	Martinez
PR:LAST_NAME                     	Martinez
PR:FIRST_NAME                    	Carlos Alberto
PR:ADDRESS                       	Ribeirao Preto, SP, Brazil
PR:EMAIL                         	carlosamh@ffclrp.usp.br
PR:PHONE                         	+55 16 3315 3648
PR:FUNDING_SOURCE                	FAPESP- Research Program on Global Climate Change (Grant 2008/58075-8) -
PR:FUNDING_SOURCE                	CNPq/ANA/MCTI (Grant 446357/2015-4)
PR:PUBLICATIONS                  	Leaf Dynamics of Panicum maximum under future climate
PR:PUBLICATIONS                  	changes-https://doi.org/10.1371/journal.pone.0149620
PR:CONTRIBUTORS                  	Jessica M. Wedow, Craig R. Yendrek, Tathyana R. Mello, Silvana Creste, Carlos A.
PR:CONTRIBUTORS                  	Martinez, Elizabeth A. Ainsworth
#STUDY
ST:STUDY_TITLE                   	Guinea Grass Untargeted Metabolomic Profiling
ST:STUDY_TYPE                    	Treatment comparison
ST:STUDY_SUMMARY                 	Treatment comparison of Guinea grass planted at University of Sao Paulo Brazil 4
ST:STUDY_SUMMARY                 	Ambient temp and CO2 plots, 4 elevated CO2 (600 ppm) plots, 4 elevated Temp
ST:STUDY_SUMMARY                 	plots (+2C),4 elevated CO2 and Temp plots. Untargeted metabolomics(GC-MS),de
ST:STUDY_SUMMARY                 	novo transcriptomics, and RNAseq taken at 30(A)(2014-05-22) and
ST:STUDY_SUMMARY                 	50(B)(2014-07-14)days post treatment exposure. Dried leaf material sent to Uni
ST:STUDY_SUMMARY                 	Illinois-UC. GC-MS protocol followed as stated in Ulanov et al. (2010) J of
ST:STUDY_SUMMARY                 	Plant Phys.
ST:INSTITUTE                     	University of Illinois at Urbana-Champaign (UIUC)
ST:DEPARTMENT                    	Plant Biology
ST:LABORATORY                    	Ainsworth USDA ARS Global Change and Photosynthesis Research Unit
ST:LAST_NAME                     	Ainsworth
ST:FIRST_NAME                    	Elizabeth (Lisa)
ST:ADDRESS                       	1201 W Gregory Dr, Urbana, IL 61801
ST:EMAIL                         	lisa.ainsworth@ars.usda.gov
ST:PHONE                         	217-265-9887
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	32 (+ 4 techincal replicates)
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Panicum maximum(Megathyrsis maximus (Jacq.))
SU:TAXONOMY_ID                   	59788
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R1_T1	Treatment:elevated temperature + elevated [CO2] | Ring:1 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R1_T2	Treatment:elevated temperature + elevated [CO2] | Ring:1 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R2_T1	Treatment:elevated temperature + elevated [CO2] | Ring:2 | Time Point (days):30	Technical Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R2_T2	Treatment:elevated temperature + elevated [CO2] | Ring:2 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R3_T1	Treatment:elevated temperature + elevated [CO2] | Ring:3 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R3_T2	Treatment:elevated temperature + elevated [CO2] | Ring:3 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R4_T1	Treatment:elevated temperature + elevated [CO2] | Ring:4 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eCeT_R4_T2	Treatment:elevated temperature + elevated [CO2] | Ring:4 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R1_T1	Treatment:Control- ambient temperature and ambient [CO2] | Ring:1 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R1_T2	Treatment:Control- ambient temperature and ambient [CO2] | Ring:1 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R2_T1	Treatment:Control- ambient temperature and ambient [CO2] | Ring:2 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R2_T2	Treatment:Control- ambient temperature and ambient [CO2] | Ring:2 | Time Point (days):50	Technical Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	Amb_R3_T1	Treatment:Control- ambient temperature and ambient [CO2] | Ring:3 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R3_T2	Treatment:Control- ambient temperature and ambient [CO2] | Ring:3 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R4_T1	Treatment:Control- ambient temperature and ambient [CO2] | Ring:4 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	Amb_R4_T2	Treatment:Control- ambient temperature and ambient [CO2] | Ring:4 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R1_T1	Treatment:elevated temperature + ambient [CO2] | Ring:1 | Time Point (days):30	Technical Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	T_R1_T2	Treatment:elevated temperature + ambient [CO2] | Ring:1 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R2_T1	Treatment:elevated temperature + ambient [CO2] | Ring:2 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R2_T2	Treatment:elevated temperature + ambient [CO2] | Ring:2 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R3_T1	Treatment:elevated temperature + ambient [CO2] | Ring:3 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R3_T2	Treatment:elevated temperature + ambient [CO2] | Ring:3 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R4_T1	Treatment:elevated temperature + ambient [CO2] | Ring:4 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	T_R4_T2	Treatment:elevated temperature + ambient [CO2] | Ring:4 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R1_T1	Treatment:elevated [CO2] + ambient temperature | Ring:1 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R1_T2	Treatment:elevated [CO2] + ambient temperature | Ring:1 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R2_T1	Treatment:elevated [CO2] + ambient temperature | Ring:2 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R2_T2	Treatment:elevated [CO2] + ambient temperature | Ring:2 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R3_T1	Treatment:elevated [CO2] + ambient temperature | Ring:3 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R3_T2	Treatment:elevated [CO2] + ambient temperature | Ring:3 | Time Point (days):50	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R4_T1	Treatment:elevated [CO2] + ambient temperature | Ring:4 | Time Point (days):30	Technical Replicate=-
SUBJECT_SAMPLE_FACTORS           	-	eC_R4_T2	Treatment:elevated [CO2] + ambient temperature | Ring:4 | Time Point (days):50	Technical Replicate=1
#COLLECTION
CO:COLLECTION_SUMMARY            	Leaf material dried and processed as stated Ulanov et al. (2010) J of Plant Phys
CO:SAMPLE_TYPE                   	Plant
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Ambient(Amb) : Control plots with ambient [CO2] and ambient temperature
TR:TREATMENT_SUMMARY             	elvTemp(T): elevated temperature plots (+2C) and ambient [CO2] elvCO2(eC):
TR:TREATMENT_SUMMARY             	elevated [CO2] plots (600ppm) and ambient temperature elvTemp+elvCO2(eCeT):
TR:TREATMENT_SUMMARY             	elevated temperature (+2C) and elevated [CO2] (600ppm). Time Point A(2014-05-22)
TR:TREATMENT_SUMMARY             	and Time Point B(2014-07-14)
TR:TREATMENT_PROTOCOL_COMMENTS   	Time Point A(2014-05-22) and Time Point B(2014-07-14)
TR:TREATMENT                     	elevated [CO2] and/or elevated temperature
TR:TREATMENT_DOSEDURATION        	30 days and 50days
TR:PLANT_GROWTH_LOCATION         	MiniFACE facility at University of São Paul in Ribeirão Preto, São Paulo
TR:PLANT_GROWTH_LOCATION         	Brazil
TR:PLANT_PLOT_DESIGN             	Complete replicated design (n=4)
TR:PLANT_LIGHT_PERIOD            	ambient
TR:PLANT_HARVEST_DATE            	2014-05-22
TR:PLANT_METAB_QUENCH_METHOD     	Immersion in liquid N2 within 1 min of harvest
TR:PLANT_HARVEST_METHOD          	Youngest fully expanded leaves was cut (PO:0001053), placed in foil, quenched in
TR:PLANT_HARVEST_METHOD          	LN2
TR:PLANT_STORAGE                 	-80 C, then lyophilized and ground, shipped on dry ice to University of Illinois
TR:PLANT_STORAGE                 	at Urbana-Champagin were stored in 20 C in falcon tubes
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Room temp Methanol extration: 10-20 mg leaf material, extracted with 1.5 mL MeOH
SP:SAMPLEPREP_SUMMARY            	for 15 min at RT followed by another extraction with 1.4 mL H2O at RT. 1 mL of
SP:SAMPLEPREP_SUMMARY            	extraction dried under vacuum. 5 uL internal standard added to each sample. 1uL
SP:SAMPLEPREP_SUMMARY            	aliquot per sample
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	As described in Ulanov, A. & J. M. Widholm (2010) Metabolic profiling to
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	determine the cause of the increased triphenyltetrazolium chloride reduction in
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	mannitol-treated maize callus. Journal of Plant Physiology, 167, 1423-1431.
SP:PROCESSING_METHOD             	Homogenization and Solvent removal with speed vac
SP:PROCESSING_STORAGE_CONDITIONS 	Room temperature
SP:EXTRACTION_METHOD             	1:1 MeOH/H20
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_SPIKING                	Internal Standard (hentriacontanoic acid 5 uL)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Phenomenea ZB-5MS (60m x 0.32 mmI.D. and 0.25mm film thickness)
CH:FLOW_RATE                     	2.4ml/min
CH:COLUMN_PRESSURE               	19.223 psi
CH:INJECTION_TEMPERATURE         	250C
CH:INTERNAL_STANDARD             	C31:0 fatty acid (hentriacontanoate)
CH:SAMPLE_INJECTION              	split (5:1), 1ul
CH:ANALYTICAL_TIME               	65 min
CH:OVEN_TEMPERATURE              	70C - 310C
CH:RUNNING_VOLTAGE               	1094 emvolts
CH:TRANSFERLINE_TEMPERATURE      	250
CH:STRONG_WASH_SOLVENT_NAME      	pyridine
CH:STRONG_WASH_VOLUME            	10ul
CH:SAMPLE_SYRINGE_SIZE           	10ul
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:HELIUM_FLOW                   	2.4
MS:ION_SOURCE_TEMPERATURE        	230
MS:IONIZATION_ENERGY             	69.9
MS:MASS_ACCURACY                 	low
MS:SCAN_RANGE_MOVERZ             	50-800
MS:SCANNING_CYCLE                	4
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	eC_R1_T1	Amb_R1_T1	eC_R2_T1	Amb_R2_T1	eCeT_R1_T1	T_R1_T1	T_R1_T1	T_R2_T1	eCeT_R2_T1	eCeT_R2_T1	eC_R3_T1	Amb_R3_T1	eC_R4_T1	Amb_R4_T1	T_R3_T1	eCeT_R3_T1	T_R4_T1	eCeT_R4_T1	eC_R1_T2	Amb_R1_T2	eC_R2_T2	Amb_R2_T2	Amb_R2_T2	T_R1_T2	eCeT_R1_T2	T_R2_T2	eCeT_R2_T2	eC_R3_T2	Amb_R3_T2	eC_R4_T2	eC_R4_T2	Amb_R4_T2	T_R3_T2	eCeT_R3_T2	T_R4_T2	eCeT_R4_T2
Factors	Treatment:elevated [CO2] + ambient temperature | Ring:1 | Time Point (days):30	Treatment:Control- ambient temperature and ambient [CO2] | Ring:1 | Time Point (days):30	Treatment:elevated [CO2] + ambient temperature | Ring:2 | Time Point (days):30	Treatment:Control- ambient temperature and ambient [CO2] | Ring:2 | Time Point (days):30	Treatment:elevated temperature + elevated [CO2] | Ring:1 | Time Point (days):30	Treatment:elevated temperature + ambient [CO2] | Ring:1 | Time Point (days):30	Treatment:elevated temperature + ambient [CO2] | Ring:1 | Time Point (days):30	Treatment:elevated temperature + ambient [CO2] | Ring:2 | Time Point (days):30	Treatment:elevated temperature + elevated [CO2] | Ring:2 | Time Point (days):30	Treatment:elevated temperature + elevated [CO2] | Ring:2 | Time Point (days):30	Treatment:elevated [CO2] + ambient temperature | Ring:3 | Time Point (days):30	Treatment:Control- ambient temperature and ambient [CO2] | Ring:3 | Time Point (days):30	Treatment:elevated [CO2] + ambient temperature | Ring:4 | Time Point (days):30	Treatment:Control- ambient temperature and ambient [CO2] | Ring:4 | Time Point (days):30	Treatment:elevated temperature + ambient [CO2] | Ring:3 | Time Point (days):30	Treatment:elevated temperature + elevated [CO2] | Ring:3 | Time Point (days):30	Treatment:elevated temperature + ambient [CO2] | Ring:4 | Time Point (days):30	Treatment:elevated temperature + elevated [CO2] | Ring:4 | Time Point (days):30	Treatment:elevated [CO2] + ambient temperature | Ring:1 | Time Point (days):50	Treatment:Control- ambient temperature and ambient [CO2] | Ring:1 | Time Point (days):50	Treatment:elevated [CO2] + ambient temperature | Ring:2 | Time Point (days):50	Treatment:Control- ambient temperature and ambient [CO2] | Ring:2 | Time Point (days):50	Treatment:Control- ambient temperature and ambient [CO2] | Ring:2 | Time Point (days):50	Treatment:elevated temperature + ambient [CO2] | Ring:1 | Time Point (days):50	Treatment:elevated temperature + elevated [CO2] | Ring:1 | Time Point (days):50	Treatment:elevated temperature + ambient [CO2] | Ring:2 | Time Point (days):50	Treatment:elevated temperature + elevated [CO2] | Ring:2 | Time Point (days):50	Treatment:elevated [CO2] + ambient temperature | Ring:3 | Time Point (days):50	Treatment:Control- ambient temperature and ambient [CO2] | Ring:3 | Time Point (days):50	Treatment:elevated [CO2] + ambient temperature | Ring:4 | Time Point (days):50	Treatment:elevated [CO2] + ambient temperature | Ring:4 | Time Point (days):50	Treatment:Control- ambient temperature and ambient [CO2] | Ring:4 | Time Point (days):50	Treatment:elevated temperature + ambient [CO2] | Ring:3 | Time Point (days):50	Treatment:elevated temperature + elevated [CO2] | Ring:3 | Time Point (days):50	Treatment:elevated temperature + ambient [CO2] | Ring:4 | Time Point (days):50	Treatment:elevated temperature + elevated [CO2] | Ring:4 | Time Point (days):50
1,2,3-trihydroxybenzene													126				263.2	210.4		54.3																
1,3-diaminopropane	1712.6	340.4	892.3	405.8	999.3	1918.9	1513.7	2764.5	904.9	992.1	895.1	311.8	1441.4	1040	1966.4	1912.3	1952.1	599.9	1306	395.1	1953.3	1157.1	1364.2	1191.9	1589.3	1316.4	506.2	610.7	591.7	574.9	574.4	850.9	2485	2031.5	1732.2	747.9
1,6-Anhydroglucose					228.8			282.4	802.6	860												972.8	974.9		501.6	3158.7	193.7						871.9	239.9	643.9	
1-Benzylglucopyranoside	1044.9	1432.3	1722.4	510.6	1016.8	1123.1	1473.4	4759.8	2118.9	2462.6	1754.9	1236.9	1292.1	969.5	1542.5	2057.7	3067.7	1274	1497.6	570.5	3586	835.5	782.2	886.6	2390.6	3000.4	1556.3	1071	347.7	1593	1506.1	679.3	1900.8	1732.4	2735.3	1259.1
1-Methyl-a-D-glucopyranoside	5031.5	5027.7	5691.9	997.5	3331.4	5567.1	5272.5	7057.6	9359.3	10080.3	5455	3670.5	3383.2	4222.7	9310.7	2973	5062.4	2742.6	3507.4	2816.8	10023.7	5252.8	4790.4	2025.5	7807.8	6373.1	3947.2	3512.4	4490.9	2325.9	2495.8	1764.9	1531.1	5606.8	7000	4016.5
1-Monohexadecanoylglycerol	6695.8	3793	7869.3	2368.8	3163.3	6141.4	6732.8	4957.2	4527.9	5398.1	7625.9	4293.4	6275.8	4117.6	4874.6	7574.4	8111	2654.5	3146.1	1446.7	11569	4095.4	3387.7	2974.8	5123.6	9665.5	3178.7	2053.6	3149.3	3912.4	4144.9	2233.5	5402.2	5242.1	6083.2	4069.2
1-Monooctadecanoylglycerol			1008.7					571.5			445.1		602.8														186.4									
2-Hexadecanoylglycerol					267.8			2377.3								982.3					1427.7						407.1									
2-Methylglutaric acid					1872.7													78.9							242.8								1021.7			
2-METHYLMALIC ACID	303.5	377.3	221.1	2091.4	437.4	741.7	799.9	715.7	553.8	662.7	345.8	4507.4	392.7	3131.6	841.4	3346.1	733	1794.3	601	257.2	171.3	2747.5	2301.6	421.1	1257.5	1678.6	2491.2	323.4	2468.7	268.5	253.7	3362.8	778.2	537.4	1002	2699.1
2-METHYLSERINE								478.1	119.3	110.7							53.4	70.1			249			158	148.9				117.3	192.1	202.4					130.2
2-methylsuccinic acid		152.3			1324.2												272.9	108.6							180.1								885.1			72.4
2-O-Glycerol-alfa-d-galactopyranoside	451952.6	354575.5	267276.1	121118.3	207972.9	374871.1	382954.1	504079.8	513665.1	516137.7	413596.6	277920.9	526040.5	248903.3	635765.6	159717.9	432370.9	203946	380679.3	119261.9	760830	239193.5	229862.7	339516.3	379366	238437.3	235092.5	179955.2	348743	184502.8	165956	190016.5	562602.1	298022	513571.1	225526.9
2-O-Glycerol-b-D-galactopyranoside	517.5	253.9	482.1		317.7	1464.1	1482.8	1655.4	938.3	941.1	303.9	529.2	908.3	256.5	1476.6	2805.8	1102.3	1296.6	670		499	475	464.7	1453.8	954.6		847.9	729.2		820.1	865.6	211.6	1500.9	418.8	1451	1069.1
2-O-Glycerol-b-D-glucopyranoside	1248.1	1006.9	1390.6		1696.1	3052.6	3822.2	3436	1566.7	1589.2	1739.6	1273	1424.5	1130.5	2305	1976.9	3122.4		808.4	634.8	1908.2	983.4	1188.3	1135.4	1843.1	3271.7		688.8	719.6	729	803.1	643.8	1952.6	1692.8	2913.9	
2-Piperidinecarboxylic acid	32.7		41.9								49		42.8		227.7	86.9			33.3		45.2							50.5		29.6	36.9					
2-Propylheptanol		85.2	204.1		53.6			386.6			99		220		174.7	73.6		36.1	144.6	101.5		130.9	122.3	89.2					52.8	216.7	195.8					
3,7,11,15-Tetramethyl-2-hexadecen-1-ol	25336.8	11335.8	29310.2	21174.5	2932.2	10283.2	10112.7	6602.5	24310.1	23685.9	14381.4	21782.7	18779.3	11566.8	6346	33376.6	3233.7	15335.2	11981.4	11269.6	10139.2	10470.4	9896.5	3805.4	19210.8	36069.5	17670.4	10298.1	10687.6	11581.5	14314.7	10628.2	5756.3	3402.7	5260.4	19600.9
3-Heptenedioic acid, 4-hydroxy	392.7	539.3	277.3			528.6	575				572		718						738.6		451.5							833.7	321.6	322.1	259.1	1425.6	387			517.9
3-hydroxy-6-methylpyridine	142.4	85.7	216.7		79.1			343.7			116.2		95.8	77.9				72.2	159.8		228.6	108.8	121.1	190.4	118.4		45.4	51.2		88.2	109.5			145.5	183.4	63
3-O-coumaroyl-D-quinic acid	2715.6	1664.2	3295.8	1216.9	1667	3228.9	2695.3	4943.4	2397.8	2140.7	2335.2	5542.1	3271.8	4933.2	3831.4	9440	5359.7	2869.5	3001.6	882	3763.1	736.9	987	2993.8	5057.8	3772.9	1594.2	4459.9	3220.8	3893.8	4484.4	5570.6	9135.8	3431.3	3141	4291.3
4-aminobityric acid	116896.4	30260.9	75371	56152.8	35326.9	64972.6	60698.6	105239.7	83523.4	82206.2	49739.8	90552.6	88797.7	60757.8	73672.2	89008.1	99760.1	51574.3	76961.3	27460	79911.7	78452.8	86308.4	70210.4	134988.5	88939.5	61886.5	55827.6	52570.5	56164.9	70983.6	63023.8	133779.8	41576.2	43860.2	78729.9
4-methylaminobutyric acid	37688	4014.2	15286	3147.5	36079.3	23061.2	27590.1	20978.4	16029.4	16275.6	32889.8	11449.5	20889.2	10838	21936.4	4282.9	33186.9	9617.5	9913.9	364.4	7754	46445.9	5266	21467.2	44111.6	12382.1	7837.5	15349.1	9769.2	16283.8	15460.2	5020.5	28783	52755	51317.7	2790.2
4-O-coumaroyl-D-quinic acid												650.2				626.1	846.2										326.8					425	942.6			427.6
5-hydroxymethylfurfural	270.8	162.8	507.8	206.4	399.4	730.4	746.6	8733.5	1029.2	1305.9	478.1	377.9	658.9	106.9	3703.9	3278.4	1900.8	3907.6	284.7	180.6	893.9	721	664.6	601	327.8	607.4	290.4	414.5	728	968.3	1002.1	364.6	173	1491.4	2036.6	958
5-Hydroxytryptamine						532.2	574.2		134.5	115.8								101.2				157.2	136.8				87.3			162.5	158					94.3
9,12,15-Octadecatrienoic acid	204225.3	61958.1	101744.8	41347.2	29021.4	66769.1	64955.6	147144.4	86016.8	84507.7	71166.2	62513.4	102779.3	52197.8	57252.7	69160.7	123078.4	43099.4	67877.5	34688.5	130939.6	51674.2	53592.2	63768.3	79958.3	78716.1	66351.5	58780	63603.6	51541.8	65618.4	50420.3	164080.5	48881.9	57734.7	58833
9,12,15-Octadecatrienoic acid, methyl ester	62038.6	8427.7	10902.1		20744.9	11678.5	10942.5	34753.8	24444.9	29687.3	36197			8539.4	11316.8		11052.3	5738.8			112065.5	71946.1	73777.5	11884.9	25777.9		9029		9690.3	7508.5	7988.3		16137.3	36877.4	46413.8	
9,12,15-Octadecatrienoic acid, ethyl ester	19123.2		2812.7										3797.5								4206	6770.4	5082.2										3408.7			
9,12-Octadecadienoic acid	68168.5	28482.1	58690.7	19058.8	23062.2	31168.3	34902.6	80300	32165.5	36760.2	27907.7	38425	48285.8	29419	30180.2	45820	59176.5	16690.5	28729.6	16106.9	61235.1	28786.2	27606	21775.9	33197.4	50454.8	25664.6	24133.7	23611.3	25829.2	30817.7	22440	57450.9	23498	31243.3	29076.9
9,12-Octadecadienoic acid, ethyl ester	3558.7										422.3										1019.2	541.8	432.3													
9,12-Octadecadienoic acid, methyl ester	14467.1	2800.6	6068.9	1882.4	6787.3	2281.7	1952.5	1364.6	4349.7	4970	9794.4	1548.7	4593.5	2709.2	3862.1	1424.3	925.6	2004.9	863.4	2309	34190.1	1536.7	1950.1	3387.2	8533.9	2115.4	2643.5	2460.5	3306	4666.8	4517.5	1738.5	1842	11617.9	1409.2	1889.3
9-Hexadecenoic acid	1259.6		4830		2777.2	2829.7	2355.7	5800.8	3277.1	3680	1332.5					3758.6	6135.4	2440.6			4082.8			2230.4			3201.4	2377.1					6084.2			3250.9
9-Octadecenoic acid	332.8	248.3	296.2		323.2	128.1	97.9		386.4	375.3	117.7	122.4	113	258.8		118.6	232.3	55.7	201.4		480.4	92.4	121.7					280.1	111	198.4	179.1	151.4	674			113.7
aconitic acid	93779.9	180616.9	46513.8	120684.2	47458.6	92182.2	106676.8	102909.5	148564.3	154122	81834.8	83806.6	122462.1	109837.7	217764.3	166539.2	367095.3	178770.3	112508.5	92109.4	59078.6	55724.9	52053.6	82313.8	106332.8	65769.5	142270.5	117208.9	80120.5	103795.1	115012.4	58521.6	139926.7	48426	165230.3	171132.9
Adenine			16465	13062.4	9514.8			58222.3	12573.6	11076	8947.6	13632.3		8660.3				9446.1			23201.1	21295.2	20047.9	37446.7	25363			13288.1	6130.2	9458.6	9395.1	9045.3	24284.2	38783.4	50781.4	9569.5
Adipic acid					612											729.8	1909.8	441.7															1729.4			
a-Ketoglutaric acid	220.5	2848.2	189.8	433	279.2	1515.4	1653.9	2006	641.2	594.2	192.2	326	163	780.3	834.7	1122.6	2261.9	664.5	598.6	1559.3	177.2	977.3	1074.3	434.7	434	1294.8	363.9	276.2	586.8	360	361	1690.7	1832.3	434.2	1410.9	1389.9
Alanine	14140.9	24582.8	16078.9	25402.5	32948	20793.9	24926.8	55751.6	28965.3	27179.5	21162.2	27411.6	13546.5	7571.4	25460.5	14021	16178.7	12626	12545.4	6765.7	62954.8	34578	35315.7	20229	62489.8	24752.6	12232.3	26498.1	20868.4	17321.5	21304.2	12492	33602.5	40523.9	55084.5	20009.9
Allantoin																						404	385.4											9430.8	2621.4	
a-mehtylgalactosid	47825		23232.2			17972.6	17625.5	25903.5	19896.8	22826.9	19243.5	16803.9	27290.6	12762.1	16676.2	8555.3	18035.5	15751	2655.6	2072.5	36420.5	14595.5	13992.8	13638.8	28008.4	24209	7610.4	10106.1		7250.5	7335.8	11746.2	16023.1			4040.1
arabinose	8408.3	8579.9	15370.7	6295.6	4010.9	10360.3	10044.3	18497.4	11228.5	16010.1	6089	12027.2	10652.6	7852.4	10367.1	16741.3	28905.5	9390	7039.3	4941.2	16873.3	6619	6576.8	15522.6	22699.5	41168	9452.2	6991.1	5840.9	9470.9	9443.5	6267.2	26784.2	6922.8	13035.6	10337.3
arabitol	5504.8	1067.5	3764	1395.9	973.3	3877.9	4152.7	6907.6	2222.4	2104.8	1205.3	2807.6	3723.5	1914.5	3267.6	1863.5	3116.2	1373.7	2117.9	650.3	5740.3	1920.2	2254.2	2377.3	2086.4	3961.7	1167.6	1673	1910.7	2185.5	3121.4	2521.6	3264.6	2077.8	2932.1	2440.8
Ascorbic acid	156.4	949.7	466.8	1042.6	696.7	409	419.1	3051.7	739.5	733.8	463.8	898	468.6	430.7	1199.8	532.6	1510.1	593.4	194.9	145.7	292.8	1952.9	1507.6	1351.9	441.7	1419.4	756.5	148.7	310.4	283.2	283	430.7	1628.4	1642.7	1807.9	411.4
Asparagine				1871.3	1851.1							1605.9				14199.1	1808.1					1255.4	1624.4		2928.2				1124.1	490.7	539.7		15009.6	66079.8	22037	
Aspartic acid	4184.4	12458.4	3570.9	11446.7	17539.8	24153.2	27510.4	25257.7	17770.7	13953.7	7583.8	30277.8	5464.3	13181.9	33738.1	5983.6	15792.8	10616.3	18470.4	12167.6	8210.9	12260.2	17231.7	18115.4	34547.6	11841.4	2105.1	8119.1	20098.9	13626.7	18464.1	16468.7	40574.7	5533.4	17408.6	5383.3
a-Tocopherol	3383.5	5610.6	6360.2	4496.5	3388.4	2538.9	2893.4	15754.2	7368.9	7480.1	3327.8	2585.1	2781.2	1613.9	4887.6	7806.8	9081.5	3759.7	1908.6	1650	1237.5	1516.4	1845.6	3129.1	7034.8	7194.1	4464.5	3088.6	2261.3	1930.8	1858.1	1558.2	4675.5	5524.7	9190.2	4037
Azelaic acid		689.7			1257.9													787.1		481.8																
B-ALANINE	1336.5	333.9	791.8	428.1	232.2	628.8	651.3	391.6	746.5	745.5	670.6	1447	705.4	837.8	858.2	1064.5	1680.7	980.4	1021.7	257.7	269.4	55.2	727	534.6	907.4	1162.4	524.7	562.9	795.3	801.6	902.6	636.5	1475.6	164.7	947.4	1164
Benzoic acid					111.7				116	116.6		47			236.7	137.1		139.7				72.3	69.3			74.2	35.1					40.9	944.1			
Benzoic acid, 2,6-dihydroxy	447.7	481	442.6	533.8	298.8	381.8	366.9	1531.3	680	628.1	413.5	368.9	378.5		630.4	941.4	1155.1	232.3	199.8		889.6	445.5	370	357.6	676.2	628.3	413.2	268.9	231.5	342.2	347.3		842.4	748.8	1284.3	355
b-Sitosterol	29798.2	22285.4	36229.2	30790.7	15357.3	22237.7	22331.7	61558	27286.4	24577.6	19169.3	25083.1	24739.7	16788.3	26102.4	28797.5	36366.9	13760.3	14191.2	10914	15146.1	16518.7	14771.9	15295.5	30319.8	45772.6	19121.6	16558.5	15167.5	17489.9	20541.2	14207.2	27800.9	18578.6	25880.6	18491.2
b-Tocopherol		198.3	164						131.7	126.5					140.1							137.4	66.2				97.5									
Cadaverine																		24.2				148.4	140.3	26.4										280.5		
CAFFEIC acid	5053.1	1736	3651.6	2565.3	1427.4	2142.4	2426.2	3589.4	2077.5	1783.6	2679	2905.7	3788.4	3208	1671.4	1380.1	1429.1	732.5	1681.9	570.6	5614.1	1265.2	1435.2	2041.9	1655.4	4015.7	1204.5	2130.1	2312.6	2137.7	2349.3	2220.4	1702.2	1079.7	2807.8	1687.8
Campesterol	4444.1	4351.5	6182.7	4706.8	2646.4	3118.2	3004	2940.1	5202.4	4683.2	4102.8	4162	4504.1	2650.1	3882.3	5352.6	5551.6	2815.7	1110.1	1860.6	4378.1	2801.9	2590.7	2754.2	6767.6	7170.4	3717.2	2898.7	3117.8	1948.6	2160.6	2436.9	5281.4	3285.8	4880.6	3629.5
cellobiose	8903.1	530.8	3358.9	878.2	1643.5	6985	6306.1	6696.6	2580.2	2941.1	2075.9	1259.6	7825.5	4209.5	3444.3	8336.8	4409.5	5660.6	1904.5	438.3	1167.3	3832.4	3383	7417.4	2965.1	2282.3	952.2	849.8	3212.8	1101.5	2180.2	1454.8	2302.2	13205.4	3770.4	1131.9
chlorogenic acid		180.3			230.1							655						121.3	261.6		572.8				383		362.8	224.2	224.4	286.5	379.4	208.5	803.4	202.8	613.2	283.7
Cholesterol	5491.2	3153.4	4235.2	4981	2019.2	2603.6	2975.8	8067.5	3371.6	3508.6	3447.6	3335.7	4136.4	3151	3261	4156	3721.6	2045.1	2508.5	1876.4	3937.7	2495	1782.6	2135.2	3458.8	4862.1	3018.6	2221.5	2780.4	1944.2	2197.7	1788.1	3559.9	3156.8	5772.5	1948.4
citraconic acid			118.2	243.8	21.9	181.5	165.8	197.9				55.8									117.1	152.4	143.4	103.4	110.3	288.2						37.6	229.1		125.9	49.7
citric acid	11194.3	27827	27592.3	21533.1	16022.2	23649.9	22211	83027	25464.4	27858.9	17853.7	19258.7	18917.8	23986.9	23017.5	27517.4	37509.4	17291.2	13959.3	12832.8	19867.5	30011.5	34442.7	18356.1	39469.9	45464	24489.3	17183.9	13196.8	13328	14216.5	21189	40105.9	8495.4	16674	22715.8
cryptochlorogenic acid	41990.8	22744.9	24363.9	3927.6		7783.8	7741.3		37146.5	36931	1909.5	1763.3	2804.8		6230.2	10517.1	8642		15343	1463.2	18661.1	52209.2	8987			24959.1	16362.6	16158.4	24874.3	2146	2233.7	8329.1	6623.7	6293.5	7708.9	5404.9
CYSTEINE																						71.5	102											130.7	210.3	
Dehydroascorbic acid	6766.7	2812.8	4708.1	2150.8	2714.2	7557.9	7571.1	3123.3	3856.9	3203.4	2997.4	3530.8	3438.8	4166.8	4788.7	4329.6	6062	3359.9	4142.5	1200.4	3519.2	4505	3903.8	4600.7	5707.3	5726.5	2835.3	2401.3	1849.3	3760.4	3592	2979.2	6294.1	8398.9	8338.7	2288.8
Digalactosylglycerol	375604.5	235233	221282.9	106732.8	175300.4	302290.9	307869.3	408691.4	445024	464314.6	375384.1	217749.3	375207.9	199371.6	456024.7	152143.1	271030.4	162329.6	304514.9	72868.2	658373.5	210667.8	217574.4	332631.3	316391.5	182955.9	172326.2	151606.9	382676.3	106655.3	90347.2	161967.3	386457.3	322268.3	376789.7	168000
Docosanoic acid	513.4	710.8	774.9		208.7	343.8	393.3	507.7	385.7	426.3	351.9	523.1	689.1			455.6	588.6	241.9	391.3	238.3	639.5						420.2	213.2	226.8	426.3	383.9					315
Docosanol						55.9	51.3				139.4		153.5	150.9										128.9												
Dodecanoic ACID	405.9	469.5	526.6	494.6	157.2	303.5	344.4	1157.3	492.4	549.6	455.9	209.3	154.1	224.2	533.2	961.7	1350.2	364.3	201	104.6	315.2	126	139.6	203.8		471.5	315.9	166.4	112.2	452.2	414.9	86			446.2	225.8
Dodecanol	293.1	117.5	68.8	56.4	85.9	159.2	127	286.8	103.4	150.6	80.3	45.3	159.3	110.7	184.8	184.3	429.7	153.7	133.2	31.5	285.6	18.3	22.7	173	28.6	119.7	112.1	94.4	47.4	101.1	105	60	101.5	8047.9	295.3	68.3
Dotriacontanol	12360.9	4503.4	23029.3		14594.5	15823.4	14421.4	32917.9	12467.1	15285	12030.7	20432	13054.8	9277.4	6977.2	31332.9	32003.8	19457.8	5706.1	3329.1	13121	7751.1	7950.7	8117.4	12047	22667.4	15821.1	6123.1	9154.7	3413.2	3397.9	5018.2	18962.9	7363.3	16022.3	15183.8
Eicosanoic acid					265																	200.1	196.3										357.9			
Erythritol	1916.9	738.5	940.8	879.1	840.3	1512.4	1713.2	1275.7	747.5	722.8	1110.3	1255.2	1398.1	1199.9	1659.1	1403.5	1110	857.3	1053.9	262.9	2204.1	1310.7	1434.4	1011.7	1464.4	1527.7	478.3	798.7	819.6	934.1	1008.7	966.8	1322.7	966.6	1007	1024.8
Erythronic acid		552.6							871.1	807.6							2402.9	238.2									490.7	386.8	760.4	696.1	714					
ERYTHROSE			125.9	75.1	74.7	89.5	86.9	800.7	153.1	193.7	96.6	31.5		33.2	917	277.5	335.1	51.3	59.3		1808.8	71.4	66.8	132.8		143.4	158.3	105.4	20.2	850	866.6	17.6	71.3	439.5	166.9	319.7
ethanolamine	41402.9	22708.2	32176.8	26975.3	21061.8	35012.5	33775	34603.4	38292.2	36095.1	32133.1	32314.6	45168.6	27003.6	41001.6	26647.7	44210.5	18144.6	34357.8	10917.7	36321.9	24443.4	22380	24961.5	44645	38304.5	22769.7	17734.4	22608.9	31544.5	34975.2	24501.2	47669.2	37607.3	53035.8	21971.7
Ethyl phosphoric acid	2698.5	3854.2	2595.8	1408.1	2002.9	2185.7	2088.3	3025.3	3006.9	2570.2	2379.2	2539.5	3267.1	2287.4	2826.5	3352.1	3070.6	1826.8	1686.7	1743.6	3991.8	2834	2804.1	1400.3	4911.8	2525.4	2576.1	3008.2	1630.8	3582.8	3220.4	1856.1	3322.1	2049.5	2234.4	2401.6
Ferulic acid	1050.9	924	1337.6	1232.2	428.9	782.3	728.4	1288	816.8	858.8	709	955.6	1000.2	806.1	755.3	1314.6	1028	567.9	1393	342.1	1609.6	558.5	579.4	735	1227.3	1193.5	635.1	730.7	683.8	976.5	907.5	695.7	910.1	658.8	1097.3	712.9
fructose	2290155.7	1245456.8	2696790.3	853342.2	1086895.8	2190372.9	2562642.7	2460028.2	1228860.2	1739646.2	1048068.6	1651147.5	2091520.2	1224835.3	2521857.2	2536981	3566084.1	976744	1559836.7	439194.6	1951205.3	1169985.9	1569205.3	1598164.8	2607457	2938328.9	639552.8	932285.9	1199735.1	895272.5	934265.9	1078285.2	2536147.1	2389389.4	2944101.4	1365539.1
Fumaric acid	683	1023.8	957.7	729	383.9	649.7	792.5	1042.4	875.4	879.6	766.5	842.1	910.6	681.4	749.7	1485	1421.8	387.8	622.7	535.5	1315.6	984.5	1099	556.2	784.3	1059.6	686.9	645.7	642.5	628	667.3	904.9	1179	798.5	1037.1	586.1
galactitol	389.6	882.3	509.5		762.3	866.8	893.1	826.8	690.6	693	507.6	555	203.6		791.3	515.3	304.2	175.5	464.4	231.6	219.4			292.7		352	197.1	519.8	676.9	308.6	329.3	343.4	548.8	889.1	1495.6	
galactose	149080.5	81554.4	78484.2	35578.6	42394.5	77074.6	79682.8	183672.8	76148.6	77090	108396.4	68078.9	187526.2	57277.2	216904.7	77362.9	120428.5	46595.7	107434.7	28355.6	123893.7	58875	63767.3	125429.7	102994.6	79121.7	36126	41189.7	90183.2	91396.7	106286.9	44928.9	105022.2	118753	141478.7	53234.4
galacturonic acid															592.5		227	445.5	274.4	79.2										715.2	707.8					
Gentiobiose		4198.4	6319.2					11707.6	5104.6	4718.8	3554	3364					13268.1			1251.5		4635	4713	5270.2	16023.6	7518.9	4026.4	4193		5100.6	5530	2325	10916.4		17676.8	3754.9
Glucaric acid	748.7	2388.3	1041	1009.2	772	969.8	1012.8	2061.9	1401.7	1499.8	819.4	1286	1274.5	2127.8	3153.6	778.3	1534.9	684.2	1213.6	1699.1	4530.6	1920.8	1880.4	770.3	1798.9	986.4	894.3	781.6	1204.8	1707.5	1517.4	1054.7	1312.8	465.8	1851.8	1258.1
GLUCOHEPTULOSE		1030.8	756.8		370.4	923.5	956.5	1467.8	788.1	755.9	594.3	737.4	732.6	617.1	1567.7	763.2	1115	467.1	972	214.5	1562.3			872.9	926.7	685.1	460.1	410.4	756.6	1289.3	1125.4	390.7	1034.2	850.4	1182.6	553.7
Gluconic acid	1058.9	1009.4	1638.4	1004.2	832.5	1722.9	1350.8	3203.4	2140.1	2351.4	1482.1	974.1	2135.3	1229.3	1196.2	1741	3077.9	985.7	666.7	1248.5	2641.1	1048.1	1137.5	1615.3	2740.4	2572.9	1772.8	706.1	918.6	1675.9	1643.2	1045.9	2020	1339.7	2266.4	1114.9
glucose	3541857.5	1513546.4	2960184.3	1149506.3	1217710.1	2712545.5	2714305.5	2231668	1527072.3	1991205.5	1767891	2101650.1	2912255.9	1533801.3	2926351.2	2517506.9	3392126.9	977040.8	2128375.2	1659235.5	4706436.2	1587459.3	1594210.3	1991600.1	2724586.9	3606811.1	787789.8	1049710.7	1539016.5	2249120.1	2168145.8	1358076	2905677.5	3059553.9	2992208.4	1516397.4
Glutamic acid	486.5	4012.4	1929	4222.9	2632.8	8780.5	8332.6	8131.4	1907.5	1948.3	1140.5	4216.1	1276.7	3641.6	6541.5	4614.9	4013.5	2426.3	4086.4	2391.4	2147.3	3357.2	3425.4	4698.6	13008.7	4342.8	222.8	3603.6	2571.8	2879.5	2695.6	5585.6	5640	3455	4595.8	2763.6
Glutamine				6994.3																		5856.5	5803.4		8671.4								53174.8	85697		
Glyceraldehyde	455.9	847.9	1069.9	630.7	816.2	1143.3	1056.2	1051.6	128.6	109.4	994.9	985.6	903.3	844.3	1191.5	132.8	854.7	123.1	1038.1	678.8	369.8	835.8	795.1	898.9	1429.4	2291.2	118	224.7	719.2	346.9	316.1	763.7	215.2	98.7	1409.6	652.2
Glyceric acid	135798.4	136726.9	106706.4	56245.2	57205	140374.5	187157	139856.1	142339.3	139723.7	157156.1	100022.9	128220.9	102138.5	169487.2	128178.2	164268.4	54170.4	189026.8	67273.7	121553.3	100748.7	90940.2	76520.9	168544.9	156347.7	95576.2	150140.9	79659.8	157048.7	185033.5	86566.7	198958.6	80236.4	97363	81621
glycerol	171861.8	85472.4	103736.5	73206.9	65040	80604.2	81736.1	146968.6	134374.8	135069.8	96004.7	86235.7	118491	68968	125089	86543.7	118197.5	56410.4	76016.5	55981.4	234738.7	96712.7	97490.5	68867.6	154025.6	123903.6	81317.6	55883.1	70886.4	87815.4	90177.9	55543	117800.5	103358	130301.1	70341.1
Glycerol-3-p	1102	1539.7	1065.8	505.9	1336.1	567.4	595.4	887.5	1204	1643.4	1478.8	1594.6	1023	691.5	1116.9	1568	1745.7	969.6	946.7	1370.5	908.7	928.1	806.4	602.9	3696.1	798.9	1098.7	1340.2	982.2	994.7	961.6	773.5	1494.8	913.7	827.4	1095.1
glycine	37310.7	22582.7	22093.3	54277.2	20274.9	47778.3	48367.9	69756	14832.9	15231.4	49395.4	38357.1	47995.9	47633.6	63037.1	40653.2	29896.7	10984.1	29470.8	10990.7	45221.7	36364	45365.4	37092.6	45393.8	36660.2	7668.4	30161.7	296.9	43436.5	40800.5	42832.6	63247.6	45278.4	36432.8	14212.9
Glycolic acid	2878.8	1278	2170.8	2334.9	1575.5	2136	2358.5	2838.8	1527	1428.3	1966.4	1906.5	2773.2	1538.8	1986.7	2321.6	2610.9	847.8	1567.2	950.5	2082.8	1082.7	1430.8	1182	1778.6	2472.5	1229.3	910.9	1270.3	1261.6	1269.3	1064.8	2031.4	1367.8	1449.7	1384.4
glyoxylic acid	102394	19633.3	82101.7	59051.9	33353.5	106092.4	106675.6	37304.4	28958.7	25491.1	33245.1	97265.2	16338.3	66225.2	35320.4	27180.8	22382.5	3217.6	59144.3	43119.6	51491.5	52882	49284.8	52016.2	107136.2	97001.8	33903.9	35754.7	15822.6	28793.6	32875.4	47737.9	130424.4	75443.1	54916.4	11706.9
g-Tocopherol	416.9	362.7	567.6	357.1	213.2	317.9	309.8	507.2	392.4	419.9	315.9	463.9	505.6	201.9	647.8	413.1	678.7	460.7	227.5	180.4	511.7	342.7	363.2	369.6	255.4	557.4	292.4	346.8	403.5	476.9	501.2	207.5	585.1	305.7	972.7	305.1
Guanine					1679.8																	860.8	1053.8		4830.8					537.2	574.2		4049.9	1615.4	2390.1	
Guanosine	3813.1	1588.5	805.9	1753.9	5132.2	1355.5	1398.6	4391.8	2394.3	1892.2	8065	4707.1	3334	1427.9	7972	1282.4	3892.1	1697.1	6060.1	1571.9	5542.4	2035.7	2231.4	5502.5	7859.7	6214.5	1630.6	3746.3	8294.4	3223.3	3611.4	3573	9647.4	1177	14066.7	4761.9
gulonic acid	163.9	761.1	202.8	249	319.4	392	414.1	845.4	514.8	509.6	613.2	288.9	878.9	198.3	370.4	360.9	894.3	330.8	480.9	350.9	829.4	237.8	247.1	183.3	395	338.4	271.5	165.4	945.5	122.9	135.1	156.6	411.6	295.3	887.9	406.6
Heptadecanoic acid	862.4	413.9	605.6	666.3	686.2	344.3	387.3	635.7	316.6	356.6	285.9	351.5	527.3	312	436.2	416	750.8	310.6	324.5	184	591.2	222.3	183.3	216.2	335.5	511	357.1	228.5	220.1	362.4	393	120.2	608.3	217.4	292.4	290.7
Hexacosanoic acid	82.6	297.9	257.2		359.2	201.2	182.9	340.3	353.8	390.2	210.1	293	103.3	333.4	230.1	507.4	532.7	252	229.7	180.8	240.5			154.4	329.7		278.8	477.8	240.2	252.8	372.6	136.6	239.6	271.8	185.8	301.3
Hexacosanol																		5.6																	10.8	
Hexadecanoic acid	155060.7	55865.1	106383	43248.9	53986.9	78673.4	75545.3	71249	87195.5	84171.2	54878.7	79301.3	119500.7	65115.5	72627.3	80652.5	109685.2	36536.9	69046.5	45591.3	116980.3	37387	39318.3	45045.6	64690	128235.3	56150.4	40329	44190.6	57237.8	59857.2	47654.3	84568.8	47570.8	59737.2	54576.6
HEXADECANOIC ACID, methyl ester	2499.1	3268.6	6321		6386.6	4346.2	4201.6	7866	9519.4	10429.5	8076		5307.1	2336.9	6353.2			2505.8	1994.4		2474.9	2229.9	2338.6	4324.8	9820.3		3753	2591	5152.3	3232.8	3163.6			12671.9	7321.4	
Hexadecanol	262.5		91.5					125.5	112.3	134	88.6	105.3	146		93.6	176	246.1	24.5		84		85.7	86.4	62.3	180.8		135.4			133.3	110.1		37.1			102.5
inositol	52692	40273.3	46191	19817.3	35232.2	49672.9	49822.7	116553.1	53225.4	54831	44883.2	41231.5	61872.6	33802.5	87923.2	45336.9	62907.9	33145.6	47154.7	14790.3	53601.6	28220	26706.6	48513.5	66764.3	58272.2	24610.6	24400.6	45163.5	20517.4	25747.4	24936.3	57679.6	67030.4	90314.3	38263.5
Inositol-2-p	1065.6	3428.8	1257	1385	874.4	948	949.9	1571.3	1981.9	1831.5	1967.1	2683.4	1289.6	1136.2	1427.1	1874	2408.3	1272.1	3213.4	1173.6	1684.7	1538.8	1191.3	891.6	2924.3	295.8	1241	2119.9	2038.2	1046.1	972	1644.3	3212	1322.6	1638	1571.9
isoleucine	636.4	551	877.6	978.1	1690.6	1184	1436.1	3094.8	1618.3	1529	1185.6	817.7	1516.6	482	1261.9	979.9	1722.8	916.5	1533.7	772.5	4101.7	808.8	826.8	1962.5	2723.2	2408.7	949.2	917.4	451	1355.1	1427.2	349.8	1693.3	2623.5	4867	595.1
isomaltose	16930.2	8965.7	12592.4	7724.5	12872.6	20725.1	2156.7	25949	9003.6	9504.8	10040.5	10624.8	6314.9	9429.3	24530	16755	10067.4	7762.8	4198.6	6752.9	6100.2	8699.5	8088.1	10600.7	16341.8	10784.4	4052.2	5472.5	8414.1	6200.7	6967.3	6974.9	12007.7	18009.6	21623.7	11320
Itaconic acid	3520.1	3201.6	2158.8	2502.3	1768.5	2416.5	2248.6	2388.1	3694.8	3271.7	2481.6	2396.8	3388	2224.6	4548.4	4890.4	11052.7	3813.9	2928.4	2337.3	3656.2	1885.1	2092.7	1767.7	1058.2	1891.3	2819.8	2793.4	2189.9	3200.8	3892.9	1136.6	1058.6	1084.7	3216.3	4785.3
lactic acid	4065.9	2950.2	4876.6	2626.4	2933.7	3978.8	41762.8	4221.2	3309.2	3380.4	4017.1	2339.8	3898.9	2109.6	5926.5	6793.4	6062.4	1797.9	6478.5	2926.7	7687	1659.2	1791.1	1556.4	5433.2	4209.7	2458.9	2332.2	2164	1823	1560	1998.6	5789.9	6616.1	4745	2406
Lactose	5831.9		4498.9		925.3	6044.6	533.8	7650	1492.7	1123.6	1185.3	1430.7		820.9	3308.5	3026.7	3223.7		499.3	1141.7									1340.4	1457	1557.4	1371.8	6410.9		3578.6	866.1
leucine	902.5	1365.4	1055.6	548.7	856.3	686.3	695.9	4801.6	2034.9	1757.4	1751.3	1193.8	1235.8	294.8	1577.5	1282.5	1981.1	1385.6	1208.9	164.8	957.8	676.5	700.3	1966.6	4388.4	3076.1	872.6	1543.9	1164.6	1026.9	1104	794	5034.8	6926.3	5911.4	979.6
Lysine	1448.5		783.3	1642.5	8740.5	1399.5	1354.5	6772	2200	2130.8	914.2	1294.2	735.4	131.4							1410	1689.9	1693.4	2848.3	22469.1	447.8			1494.3	837.2	826.7	1183.9	19609.3	20525.6	22229.7	2105.5
Maleic acid		2465.5		4364.1					1352.4	1275.5	972.9		660.5					1235.2		401.7		984.5	921.6				840.2								1619.5	620.7
malic acid	50608.3	93498.9	63746.1	66638.1	27028.9	68022.9	72335.9	69547.4	85539.2	85090.9	33033.9	70801.9	57186	54080.4	72851.6	145117.1	28403.6	43637.6	48098.7	67152.3	42748.2	46149.5	47330.5	39179.4	89736.7	96216.1	50909.3	57691.5	41216.1	51550.6	51152.2	72092.7	136231.7	41047.4	62499	74553.2
Maltose	83103.7	34151.3	51374.3	19838.9	26083.7	54547.2	59192.9	54648.1	32345.1	39380.8	48724.8	34030.4	44935.4	34372.9	72870.9	50339.7	47686	25676.4	44033.7	18832.2	49434.2	44048.4	40190.9	55660.9	53256.1	45579.4	13904.6	25618.2	39149.3	46418.9	43054.5	25031.2	46591.4	92344.2	63595.1	26310.2
mannitol	4684.2	7532.7	8516.3	3203.6	2922.7	4218.1	4019.4	6629.9	8067.9	10151.9	3995.8	6621.1	7116	4564.1	8010.5	6734.3	9948.4	3922.4	4878.3	3112.3	4842.8	5890.2	6316.2	4941.8	8011.8	12471.8	4189.8	3823.4	5713	2237.1	2663.8	4192.7	5635.7	8408.8	9735.4	3963.5
mannose	19043.4	1575.9	10074.9	1290.2	2277.6	3791.3	3751.8	6667	4772.1	5070.8	14137.1	2415.3	14180	1381.9	9804.7	3734	4425.7	5082.1	5372.9	1747.6	1984	3415.6	3333.1	2105.9	4185.4	13999.4	4660.3	1916.2	2108.2	5427.7	5652	5715.3	2069.9	19188	2503.8	2226.5
Melibiose	6468.7	5653.3	3537	1220.3	9466.5	5156.6	5320.3	3870.6	4612.9	4853.1	2076.3	3013.6	3853.9	2638.1	9321.2	8222.1	8302.6	3805.6	1863.1	1097.2	4503.4	2135.8	2159.8	5454.8	24711.6	23538.4	3734.5	2673.9	2060.9	3907	4453.1	2484.6	11894.3	11319.6	10955	1735.1
Methylmaleic acid	2242.1	2854.8	1842.3	1193.2	162.5				652.2	778.3	1231.8		1522.2			905	2529.9	659.5	1250.7	923.8	1902.3						518.9	905.6		1113	1171.2					
mimosine	1069.6	508.3	507.6	239.5	356.6	1108.3	976.2	769.2	697.7	764	547.5	512.3	621.5	567.7	732	325.2	283.8	200.5	577.8	218	1047.2	495.9	511	646.3	1093.3	384.6	429.5	334.3	325.2	424.6	571.4	503.3	814	719.1	622.7	343.9
Monomethylphosphate	10827.8	39315.2	10738.1	3576.7	3654.2	10252.6	8903.3	10292	12414.5	10849.4	22292.4	27370.6	36955.1	9842.8	14431	12658.3	11372.7	7618.9	24064.8	10569.5	13494.3	9137.5	9155.6	4813.3	13318.1	6989.6	8355.1	12641.4	22335	19083.2	27177.3	20866.3	21268.5	7743.1	6027.8	15403.8
N-a-Acetyl-L-Lysine	5133.3	1838.8	4299			2139.4	2323.8	5503.8	6044.4	5685.2	5593.9	2950.8	5124.5	1580.8	9115.6	4001.6	5488.8	4087.9	3495.8		4301.4			3474.1		6990.3	2046	3540.2	5093.5	2427.7	2468.6	2111.3				5855.1
N-Acetyl glucosamine	914.1	993.4	1258	1001.7	1448.4	954.5	1065.7	1444.1	1251.6	1568.9	817.9	940.8	1481.2	892.2	1767	1222.8	966.9	826.8	597.6	1343.4	1567.1	1435.5	1132.4	640.7	1594.1	1124.2	1078.5	867.3	1119.6	1436.5	1355.4	1475.9	2857	1690.2	3057	721.6
N-Acetylglutamic acid	1508.3	3219.6	1770	1924.8	1691.5	2121.3	2320.9	3875.8	2903.6	2389.6	1789	5726.1	915.7	1003.8	5298.1	6085.4	7119.7	2935.6	2930.9	1646.6	2214.4	1212.8	1086	2015.7	2856.6	3384.1	1029.6	4765.2	3242.6	3512.4	3154.8	2780	2830.2	1005.5	1690.8	3026.2
neochlorogenic acid	100989.1	122562.3	106981.5	50076.3	163599.7	163596	113391.9	232489.8	147379.9	146915	99361.4	173393.8	124691	131100.3	170280.6	184219	220122.3	136393	142124.8	58229	135411.5	71852.3	76131	151500.4	173563.6	140875.9	90775.5	149747.2	108050.9	127846.8	199870.9	138601.1	284869.8	92047.6	135414.8	168298.3
NICOTINIC ACID	627.9	489.8	745	388.4	373.3	610.5	624.3	377.9	657.5	615.1	443.4	499.7	390.6	432	587.7	453.2	702.8	301.8	358.5	323	446.2	510.4	479	482.5	903.5	298.4	474.5	367.8	381.6	364	402.4	432.7	892.5	649.1	778.5	335.8
Nonanoic acid	104.7	55.5	101.8	24.9				123.7	97.7	93.4		13.8	203.5	42.7	67.2	140.9		65.7		34.5	82.2	49.3	51.5	25.8	55.5			27.9	53.5	82.4	63.3	23.3	250.8	35.5		
O-Acetyl-L-serine																						126.7	104		219.3									111.3		
O-acetylsalicylic acid	2549.9	1562.6	3381.8	2137.7	1991.6	2326.4	2425.2	5888.3	4069.4	3430.1	2043.3	1861.7	2330.1	1231.8	4132.7	4726.5	4739.5	1384.8	1836.7	1228	1404.4	2031.7	1698.1	1813.7	4866.6	3528.9	2177.6	1709.3	1130.2	1829.4	2117.7	1732.3	4768.8	1885.4	3282.8	2112.3
Octacosanoic acid		626.1			316.9				229.4	232.8	261.3	294.2		276	96.3	201.1	210.1	190.7		288.6				49.9	573.1		150.4	647.3	94.4	498.5	505.2	357.4		281.5	380.8	172.2
Octacosanol																		37.3										24.3	59.6						75.4	
Octadecanoic acid	18720.2	13665.8	23525.1	13300.4	45989.5	12400.4	15150.9	18696.2	21622	19405.5	14644.6	19092.9	19632.6	19227.4	18984.9	22616.3	27060	9769.4	20850.3	12418.3	16915.7	10712.4	9632.4	11573.4	20948.2	22873.1	14684.2	9769.7	11587	15350.9	14934.1	13032.5	26681.8	15456.9	17019.2	12444.3
Octadecanol	154.6	394.5	170.4			204.2	182.6	362.6	208.3	206.3	207.2		218.7		380.3	314.4	557.7	142.5	134.6	149.8	234.1	163	173.8			249.5	246.4	164.5	188.8	162.3	148.9	139.1				155.9
OXALIC ACID	7220.3	11277.8	11916.9	13813.6	2082.2	3220.7	3883.2	1400.6	6402.2	6437.4	13599	19981.9	18208.4	7989.4	8852.3	2453.6	2799.1	2802.6	12953	7940.3	12494.9	11726.7	10806.7	4281.8	5242.5	3481.9	6940.9	10972.9	8524.5	7769.9	8232.9	16593.3	9840.1	1073.5	8762.1	4217.2
Panthotenic acid																500.6												159.8								197.2
p-Coumaric acid	1255.8	1731.3	1662.7	1536.3	387.8	732	741.5	1892.3	2083.2	2011.1	1341.4	1153.5	2113.4	1122.1	939	1768.6	1587.8	521.1	732.3	1034.8	734.1	960.1	940.5	523.6	1009.4	1343.1	860.6	824.8	922.8	950.5	1015.9	959.8	852.2	626.4	761.2	782.1
Pentacosanoic acid					184.2													51.4										116								
Pentadecanoic acid		129.1	414.3	209.7	185.2								268.5		296.9	261.9	605.8	285.9	310.4	264.5							267.1			245.1	209.3					200.9
Phenylalanine	1313.3	713.7	982	816.8	2257.1	1463.6	1456.3	4449.5	1789.5	1955.9	1787.5	1377.6	457.1	521.2	1156.7	1620.9	5952.6	504.1	575.8	808.4	911.2	750.1	720.2	1735.7	6252.4	928.1	1711.4	1444.6	578.1	801.6	763.6	721.2	5105.8	5638.9	5383.5	626
phosphoric acid	358316.5	296564.8	291736.7	329936.1	210235.5	273950	219630.6	485248.5	325376.9	314170.4	279919.2	300493.8	430209.7	283608.7	386202.5	389393.3	504458.9	229663.3	270079.4	236888.6	298138	247833.5	211941.1	215164.1	508334.4	233477.4	257384.3	278993.8	264374.7	302898.3	322426	271534.5	419680.2	278760.9	333559.2	304198.4
Phytol	10829.9	15602.1	11453	15393.5	12929	5966.7	6091.6	21745.9	9524.3	10431.5	24432.5	6694.5	20787.9	5868.8	22401.5	10323.2	11357	6328.7	12734.5	2796.9	4587.7	9915.7	9635.3	10969.3	7873.4	10204.6	8806.2	4193.5	15858.6	6163.3	7554.4	4079.3	15755.1	17220.1	10933.3	6862.1
PIPECOLIC ACID					590.1			17962							20670																					
PROPAN-1,2-DIOL								1011.2	490	510.9						286.4	280.4	172.7			1160.3	88.3	97.4			794.5	274								355.5	146
Propanoic acid, 2-oxo-3-hydroxy			488.6		172.7			696.6	626.6	599.4	282.6	330.4	313.4		405	324.5	488.6	183.4			679.9	205.8	204.2		556.4		330.9	263.8	254.9	433.3	460				320.7	335.1
Protocatechuic acid			590.3			303.5	288.6							577.1		461.8		529.4									515.1	404.4				508.2	686.1			424.7
Putrescine	26955.5	5689.1	56067.7	16758.7	9247.3	16801.7	13468.4	11471.8	12034.8	12038.4	22895.1	16128.9	28412.3	11074.5	17969.3	34815.4	25840.9	9277.9	18436.2	3174.5	12978.4	15323.9	18410.6	12718.8	22225.5	58594.3	6817.9	7174.4	13157.2	10478.4	14820.2	8571.3	15389.5	46489.9	33332.9	9100
pyroglutamic acid	19094.3	23489.3	21130.9	18928.6	20670.9	26173.8	20674.4	38723.5	17761.9	15093	25671	31382.4	23341.8	18292.1	43695.4	25186.1	32070.7	10937.8	23438.7	17051.8	23017	20660.7	18866.9	23187.8	45519	15778.3	9211.7	17772.1	19407.3	14404.5	10351.3	21190	52521.7	30395	54106.2	15190.4
Pyrrole-2-carboxylic acid	471.9	276.3	376.5		255.2	337.3	350.3	608.9	615.7	650	604.4	243.4	505.9	265.5	383	291.3	423.3		219.4		534.8	169.5	180.9	165.7	364.7		251.4	151.4	195.5	282.7	266.5	196	566.2		731.9	
pyruvic acid	292.4	536.2	287.6	404.1	333	290.5	289.5	1044	606.9	602.5	793.8	525	436.9	454.5	662.2	795.1	904.6	402.2	692.3	306.6	672.5	431.9	433.5	409.1	458	484	257.8	323.5	378.9	332.7	301.7	116.5	614.7	322.6	582.2	631.7
quinic acid	326807.9	129945.2	336948.6	80346.9	194096.5	266487.4	217327.5	330509.6	240418.9	227973.6	304702.8	357210.5	446003.8	246199.4	382101	210365.6	388975.5	207237.2	281449	161078.1	304383.3	140859.7	135558.7	205960.3	260269.9	234491	142601.8	181280.4	227439	229465	288381.9	244576.4	396408	122863.1	289285.7	264291
Raffinose	12249.4	13662	7355.3	10588.2	19314.4	11530.8	13581.2	43753.5	25269.6	20708.3	15634	11963.7	22222.3	8800.9	46521.9	15218.4	22068.8	4525.6	18887.9	7380.9	26974.4	8515.2	8880.6	18442.1	24133.8	15125.4	9682.7	6222	20988.2	11045	11438.2	7909.2	14564.8	22273.6	30853.2	5801.3
ribitiol	1964.7	1463.1	2044.1	539.5	1310.6	1482.1	1558.3	5624.1	1984.1	1907.1	1792.6	2422.4	2046.2	1242.2	3267.6	3287.1	3411.1	1442.2	1713.3	478.7	2036	1076.1	1221.9	1987.2	2419	3048.7	813.9	961.2	1781.7	1083.2	906.9	1017.7	2839	3407.4	3798.8	1561.2
Ribose	39726.5	46356	44451.3	26942.4	18863.2	39443.3	38886.1	48217.6	46226	49566.7	38985.3	49558.6	52289.2	32200.7	55347.2	44088.2	62097.2	25864.1	42258.7	22401.2	37276.7	18944.1	17328.4	32832.2	56435.2	68730.9	28342	27137.6	31835.1	29301.2	31155.3	30948.3	61046.5	27232.2	43784.9	35750.1
Salicylic acid	1057.4	1293.8	2901	1460.3	1195.6			4396.7	2885.9	2572	3030	1724.7	3481	859.5	3136.2	1201.8		1770.9	1830.3		2882.8	1449.9	1673.1	955.3	4484.6	505.6	3909.5	1808.3	2707.3	1846.1	1648.3		5958.5	3941.8	4948.4	2153.3
Salicylic acid-glucopyranoside					50.2	592.9	621.4	652.2				224.7		54.6	556.9	1395.6	1032.2	637			1028.7			172.6					83.3	85.5	105.6	110.2		846.3	426.5	731.5
Sedoheptulose	1200.3	1299.3	1922	1410.8	1115.8	1062.7	986.6	4578.2	1359.3	1324.4	2741.3	1286	1439.4	1370.3	1857.5	2159.6	2247.6	1027.2	2168.5	1575.5	2894	1675.7	1627.9	1714.3	1240.7	3400.7	721.8	1844.6	1382.4	1703.3	2243	1353.8	1564.9	1996.9	2777.8	1114.8
Serine	21893.3	18042.9	13705.2	20999.2	20876.2	33038.2	29072.1	36313.7	23003.8	21046.4	14821.3	22614	12603.2	10860.4	54875.8	23603	38606.7	16986.2	15532.7	13635.9	22439	16260.5	14029.6	28226.8	43916	31171.5	9628.8	20961.3	18653.6	13529.5	19431.7	16850.7	50603.2	60348.8	72233.7	15761.6
shikimic acid	162193.8	84551	126351.2	132209.1	71936.7	121810	168225.7	200254.5	168299.8	164656.8	120414.4	145878.6	190767.8	113434	215757.9	82039.3	201775.1	122873.2	124830.4	137048.5	130481.5	99781.5	106788.6	97388.5	157800.4	101535.3	101853.6	92636.3	92649.8	103669	156185.1	110237.9	206647	71050.2	194385.9	131559.5
Sinapic acid	163.7	176.9	440.1	138.6	295.2	193.6	178.3	527.7	253.1	168.6	214.3	157.2	184.7	184.6	254.4	341.5	375.9	242.1	139.6	56.3	240.2	220.6	209.3	203.6	543.9	193.7	162.9	224.9	137.9	231	200.3	155.4	440.9	275.5	353.4	231.9
Stigmasterol	8749.1	5424.6	8832.6	2890.5	4148	3901.1	3700.2	4272.7	7287	6411.9	7683.5	5056.3	3658.3	2936.1	9908.2	8054.5	9714.7	3641.9	4504.7	2470.3	6313.3	3043.4	2872.9	3189.1	7908.9	8116.5	6943.8	2989.4	2963.6	2392.5	2521.6	2593.8	8791.3	4321	6867.7	4064.2
Succinic acid	7892.5	5806.6	6377.3	3106.4	6059.5	7080.5	6245.4	12731.3	6435.8	6024	9061.6	7856.4	8834.3	5194.4	8136	10073.8	13891.6	4971.7	6787.2	3470.6	6611.1	3986.8	3938.4	4983.3	6300.3	7729.5	5265.1	4383.4	4432.6	5812.5	5989.4	5136.1	11719	4644	5602.6	6508.5
sucrose	823659.6	1175697.7	706450.5	1297040.9	642642.8	1784131.7	1712083.7	1950138.8	1062280.6	1276023.8	1255238.4	1293597	841587.9	1238898.4	2099019.8	1204002.3	1180642.5	476987.7	1760886.3	1743692.4	1682447.2	1669370.5	1699068	1369863.7	1239075.1	1034680.5	461359.9	684736.3	1005470	871899.4	898750.5	1285210.8	1259332.1	1257124.7	1122660.4	949711.2
syringic acid		221.3	606.6		251.6	693.5	665.4	594.2			200		224.2		344.7	492.4	1326.3	293			130.4	211.4	258.9	197.4	674.5		564.9	171.8	179.1	498.4	411.4		492.2	526.3	607.5	374.3
Tetracosanoic acid		1179.5		835.4	1753.2	1008.7	873.8		1319.4	1295.3	1088.9	1070	1410.4	1009.2	1024.1	1443.4	1507	886.6	782.9	543.6				737.4			809.8	1202.9	833.9	1059.3	1128.3	754.3	1394.4			1057.8
Tetracosanol		29.6	66								38.4		31.5	42		45.8					62.4						95.1			33.5	39.6	40.6		25.6		57.6
Tetradecanoic acid	705.4	1525.8	530.8	1032.5	1043.1	419	366.2	1308.6	1105.5	1178.9	277.1	420.1	470	1405.4	472.1	2833.3	3189.6	427.1	369.4	359.1	2393	1428.9	1297.7	268.4	336.2	444.5	2329	239.4	222.7	295.4	1067.1	253.4	546.8	268.5	512.2	1233
Tetradecanol	110.2		138	140.4		114	105.2	142.2	134.1	136.8			145.9	106.9	78.1	119.1	143		94.8		158.3			106.9		147.6				164.9	135.4		132.8		153.6	157.1
Tetratriacontanol					78.5				15.1	18.3							20.4	61	22.6		30	10.4	12.4				149.9	10.7	13.8	111.3	109.9	9.6		98.8		24.3
Threitol	418.6	355.6	770.7	501	539.5	1254.4	1199.2	1565.5	934.7	981.6	671.8	632.1	712.4	690.2	857.9	1012.4	1125.7	708.4	516.4	313.8	621.4	482.1	501.3	707.9	965	878.1	390.9	517.4	445.7	663.7	606.8	595.3	1924.6	880.4	1201.8	794
threonic acid	17990.1	15147.8	17874	11675.3	7108.8	21514	22792.3	26619.4	20507.3	21256.9	14948.9	23547.2	21856.2	20103.5	22795.6	19765.5	25558.4	9339.1	19407.8	17425.4	23075.4	15413.9	12845.2	14464.3	21459.4	20871.6	12591.2	15836.3	17981	15072.7	17391.5	16717	33429.5	9924.7	14626.4	19544.3
Threonic acid lactone	5811.9	2694.4	3989.7	2684.9	1857.6	5776.4	4385.8	6940.9	4261.1	4452.3	3755.3	5271.3	4628.4	4429.9	5247.3	5084.7	5479.9	3071.1	4080.4	1612.3	4711.3	3786.5	3455.9	4231.8	4647.2	4554.4	2660	3471.9	3875.7	2735.3	2978.7	4095.1	8199.6	3312.3	3053	3822.2
Threonine	5592.3	5842.5	4008.1	4347.4	6867.5	10077.8	9504.8	12819.9	7117.7	6960.7	4214.4	5995.5	3194.3	1357	9845.2	7249	7820.1	4760.3	4059.4	1596	6418.7	25823.3	2233.9	8602.5	15702.5	12562.8	2783.4	5920.9	4345.4	5318.8	5484.2	3375.9	14407.9	15754	16410.5	5254.9
Thymine	93	95.7	131.5		119.3			431.1			28		25.1				109.8				67.3	190.9	232.1	75.4	294.9	152.9	110.6		85.3	75.2	92		192.3	143.8	573.6	88.8
trehalose	679.5	100.9		215.5	212.7	549.2	571	690.9	192.3	162.4	817.3	160.6	142.9	249.6	595.8	379.4		429.5	559.2		381.7	203.1	207.5	590.4					449.9	198.9	218.4	291	907.6	775.3	935.1	289.1
Triacontanoic acid		1035.9			754	606.1	685.8		511.9	520	545.2	434		116.9		869.4	1470.8	509.3	284.7	532.2				228.8	1656.6		976.2	833.1	860.4	759.2	740.8	533.7	1226.9	1037.3	1116.5	663.7
Triacontanol	327.7	275.3	562.5	380	206.9	980.9	1096.1	1657.2	564.1	563.2	601.3	428.7	669.5	450.1	3904.4	964.7	2614	258.8	330.3	228.8	889.6	417.8	456	312.6	403.3	729.3	303.2	427	675	409.8	452.7	206.8	896.4	503.4	699.2	413.4
Tricosanoic acid					78.7	73.5	92.2		90.6	82.6		35.6						48.7			108.8							87.6	45	55.8	62.2				39.8	
Tritriacontanol		1832.3									1604.4							779.4				1723.1	1735.4					1036.4		1388.9	1701					
tryptophan				633.4	294.8																	696.2	679.5		583.4					919.3	1016.5		929.5	1005.8	1717.6	
TYRAMINE																									700.3											450.6
Tyrosine	879.9		515.7	703.8	2858.4			3371.8	1178.1	1456.6	519.6	668.3	558.6								936.2	749.8	729.8	566.4	7547.7				206.1				6387.2	6803.1	6620.5	
Uracil																						173.9	125.1			321.4										
urea	418.3		469.3	875	844.2	376.3	321.3	696.7	402.3	398.9	24.9	92.7	30		538.2	322.2	128.7		178.3		194.8	717.9	1064.3	61.5	4099.6	1000.2		22.7		193.8	227.9		2448.3	1943.4	1510.9	208.1
Uridine	6503.9	8888.2	8334.4	401.3	2157.7	4692.8	4519.4	6320.2	7153.2	7488	7371.1	8799.8	8351.4	5056.9	9543.4	9258.1	11474.4	7311	6301.1	2930.9	7619.1	5424.1	5679.9	4561.9	7687.1	5770.3	4733.3	6308.1	6622.8	6351.6	6505.8	5163	5303.4	2895.5	3823	6134.2
Valine	1942.7	1622	2539.8	1202	3852.6	4669.9	4114	4163.5	5020.7	5229.4	3023.6	2350.6	1890.2	477.1	4757	3350.2	5760.9	2632	1328.5	171.8	1393.9	1288.2	1523	3391	9080.3	7196.4	2153.8	2830.3	1882	2736	2331.5	1736.4	6776	9818.1	11183.9	2811.7
Vanillic acid	429.2	422.5	692.9	306.6	311.2	560	521.2	890.2	453.4	498.4	307.2	477.5	288.5	409.6	475.4	579.9	807.1	793.5	346.5	220.9	747.3	305.8	261.9	291.7	776.1	457	334.4	375.5	298.7	346.4	365.2	363.3	658.3	681.2	516.7	290
vanillin		47.2			28.7													33.9																		
Xylitol	1496.6	1496.2	1606	1218.6	1323.1	1574.2	1476.2	1923.1	1884.4	1839.5	1644.3	2672.8	2211.2	1856.8	2630.8	2382.3	1094.8	1001.4	1661.1	1216.1	2082.5	1514.3	1445.6	1405.7	2320.1	1939.2	809.2	826	1695	1409.3	1463.1	1371.9	1357.3	1546.1	1446.7	1108.3
XYLONIC ACID LACTONE		102.1	183.5					262.1				210.7			197.7		126.7	354.4	82.2			192.8	195.1	146	167.7	41.7		221		147	150.8		88.8	83.2	176.6	99
Xylopyranoside	3865.4		4285.8		840.2	4977.8	4967.5	3563	3790.1	3860.4	1058.6	7190.9	1934.3	2775.6	2151.4	1788.5	3112	3098.8	1120.8		1813.3	2263.5	2605.5	2601.6	2023.1	4972.5	2610.6	3032.5	1101.3	1810	1843.6	3580.9	3606.3	3788.7	3050.8	1366.2
Xylose	1296.9	955.2	1065.6	288.9	567.2	956.5	1137.2	4692.7	1046.8	1040.5	615.8	749.7	917.1	524.9	1199.5	2137.6	1858.7	899.5	729.7	256.1	839.7	381.1	446.8	739.1	3255.8	2261.2	1079	1468.4	571	626	724.7	419.4	1613	1926.4	1230.1	1765.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	refmet_name	Formula	Mass	REGNO
1,2,3-trihydroxybenzene	1,2,3-trihydroxybenzene	C6H6O3	126.0317	42469
1,3-diaminopropane	1,3-Diaminopropane	C3H10N2	74.0844	37023
1,6-Anhydroglucose	Glucosan	C6H10O5	162.0528	37345
1-Benzylglucopyranoside
1-Methyl-a-D-glucopyranoside
1-Monohexadecanoylglycerol	MG(16:0/0:0/0:0)	C19H38O4	330.277
1-Monooctadecanoylglycerol
2-Hexadecanoylglycerol
2-Methylglutaric acid	2-methyl-glutaric acid	C6H10O4	146.0579	2005
2-METHYLMALIC ACID
2-METHYLSERINE	2-methylserine	C4H9NO3	119.0582	51047
2-methylsuccinic acid
2-O-Glycerol-alfa-d-galactopyranoside
2-O-Glycerol-b-D-galactopyranoside
2-O-Glycerol-b-D-glucopyranoside
2-Piperidinecarboxylic acid	Pipecolic acid	C6H11NO2	129.079	37384
2-Propylheptanol
3,7,11,15-Tetramethyl-2-hexadecen-1-ol
3-Heptenedioic acid, 4-hydroxy
3-hydroxy-6-methylpyridine
3-O-coumaroyl-D-quinic acid
4-aminobityric acid
4-methylaminobutyric acid
4-O-coumaroyl-D-quinic acid
5-hydroxymethylfurfural
5-Hydroxytryptamine	Serotonin	C10H12N2O	176.095	37167
9,12,15-Octadecatrienoic acid
9,12,15-Octadecatrienoic acid, methyl ester
9,12,15-Octadecatrienoic acid, ethyl ester
9,12-Octadecadienoic acid	Linoelaidic acid	C18H32O2	280.2402	556
9,12-Octadecadienoic acid, ethyl ester
9,12-Octadecadienoic acid, methyl ester
9-Hexadecenoic acid
9-Octadecenoic acid	9-elaidic acid	C18H34O2	282.2559	506
aconitic acid	Cis-Aconitic acid	C6H6O6	174.0164	37059
Adenine	Adenine	C5H5N5	135.0545	37038
Adipic acid	Adipic acid	C6H10O4	146.0579	1970
a-Ketoglutaric acid
Alanine	Alanine	C3H7NO2	89.0477	37109
Allantoin	Allantoin	C4H6N4O3	158.044	50218
a-mehtylgalactosid
arabinose	Arabinose	C5H10O5	150.0528	44128
arabitol	Arabitol	C5H12O5	152.0685	37313
Ascorbic acid	Vitamin C	C6H8O6	176.0321	42577
Asparagine	Asparagine	C4H8N2O3	132.0535	37114
Aspartic acid	Aspartic acid	C4H7NO4	133.0375	37126
a-Tocopherol
Azelaic acid	Azelaic acid	C9H16O4	188.1049	1976
B-ALANINE
Benzoic acid	Benzoic acid	C7H6O2	122.0368	37901
Benzoic acid, 2,6-dihydroxy
b-Sitosterol	Sitosterol	C29H50O	414.3862	34947
b-Tocopherol
Cadaverine	Cadaverine	C5H14N2	102.1157	38124
CAFFEIC acid	Caffeic acid	C9H8O4	180.0423	37954
Campesterol	Campesterol	C28H48O	400.3705	34760
cellobiose	Maltose	C12H22O11	342.1162	50855
chlorogenic acid	Chlorogenic acid	C16H18O9	354.0951	38262
Cholesterol	Cholesterol	C27H46O	386.3549	34361
citraconic acid	Citraconic acid	C5H6O4	130.0266	2018
citric acid	Citric acid	C6H8O7	192.027	37071
cryptochlorogenic acid
CYSTEINE	Cysteine	C3H7NO2S	121.0198	37316
Dehydroascorbic acid	Dehydroascorbic acid	C6H6O6	174.0164	37692
Digalactosylglycerol
Docosanoic acid	Behenic acid	C22H44O2	340.3341	43
Docosanol
Dodecanoic ACID	Lauric acid	C12H24O2	200.1776	34
Dodecanol	Dodecanol	C12H26O	186.1984	3096
Dotriacontanol
Eicosanoic acid	Arachidic acid	C20H40O2	312.3028	41
Erythritol	Erythritol	C4H10O4	122.0579	38233
Erythronic acid	Erythronic acid	C4H8O5	136.0372	37332
ERYTHROSE	Erythrose	C4H8O4	120.0423	51507
ethanolamine	Ethanolamine	C2H7NO	61.0528	37102
Ethyl phosphoric acid
Ferulic acid	Trans-Ferulic acid	C10H10O4	194.0579	37517
fructose	Fructose	C6H12O6	180.0634	49823
Fumaric acid	Fumaric acid	C4H4O4	116.011	37095
galactitol	Galactitol	C6H14O6	182.079	37077
galactose	Galactose	C6H12O6	180.0634	49825
galacturonic acid	Galacturonic acid	C6H10O7	194.0427	38176
Gentiobiose
Glucaric acid	Glucaric acid	C6H10O8	210.0376	2024
GLUCOHEPTULOSE	Glucoheptulose	C7H14O7	210.074	50653
Gluconic acid	Gluconic acid	C6H12O7	196.0583	37337
glucose	Glucose	C6H12O6	180.0634	37084
Glutamic acid	Glutamic acid	C5H9NO4	147.0532	37101
Glutamine	Glutamine	C5H10N2O3	146.0691	37346
Glyceraldehyde	Glyceraldehyde	C3H6O3	90.0317	50888
Glyceric acid	Glyceric acid	C3H6O4	106.0266	37097
glycerol	Glycerol	C3H8O3	92.0473	37092
Glycerol-3-p
glycine	Glycine	C2H5NO2	75.032	37085
Glycolic acid	Glycolic acid	C2H4O3	76.016	37080
glyoxylic acid	Glyoxylic acid	C2H2O3	74.0004	37082
g-Tocopherol
Guanine	Guanine	C5H5N5O	151.0494	37093
Guanosine	Guanosine	C10H13N5O5	283.0917	37094
gulonic acid	Gulonic acid	C6H12O7	196.0583	38284
Heptadecanoic acid	Margaric acid	C17H34O2	270.2559	38
Hexacosanoic acid	Cerotic acid	C26H52O2	396.3967	47
Hexacosanol
Hexadecanoic acid	Palmitic acid	C16H32O2	256.2402	23
HEXADECANOIC ACID, methyl ester
Hexadecanol	Cetyl alcohol	C16H34O	242.261	3154
inositol	Myo-inositol	C6H12O6	180.0634	49811
Inositol-2-p
isoleucine	Isoleucine	C6H13NO2	131.0946	1871
isomaltose	Isomaltose	C12H22O11	342.1162	38222
Itaconic acid	Itaconic acid	C5H6O4	130.0266	1984
lactic acid	Lactic acid	C3H6O3	90.0317	37125
Lactose	Lactose	C12H22O11	342.1162	51014
leucine	Leucine	C6H13NO2	131.0946	42493
Lysine	Lysine	C6H14N2O2	146.1055	37121
Maleic acid	Maleic acid	C4H4O4	116.011	37118
malic acid	Malic acid	C4H6O5	134.0215	37105
Maltose	Maltose	C12H22O11	342.1162	50855
mannitol	Mannitol	C6H14O6	182.079	37414
mannose	Mannose	C6H12O6	180.0634	37115
Melibiose	Melibiose	C12H22O11	342.1162	37044
Methylmaleic acid	Citraconic acid	C5H6O4	130.0266	2018
mimosine	Mimosine	C8H10N2O4	198.0641	43293
Monomethylphosphate	Methanolphosphate	CH5O4P	111.9925	49854
N-a-Acetyl-L-Lysine
N-Acetyl glucosamine	N-acetyl-D-glucosamine	C8H15NO6	221.0899	67000
N-Acetylglutamic acid	N-acetylglutamic acid	C7H11NO5	189.0637	49869
neochlorogenic acid
NICOTINIC ACID	Nicotinic acid	C6H5NO2	123.032	37821
Nonanoic acid	Pelargonic acid	C9H18O2	158.1307	31
O-Acetyl-L-serine	O-Acetylserine	C5H9NO4	147.0532	38234
O-acetylsalicylic acid	Aspirin	C9H8O4	180.0423	37905
Octacosanoic acid	Montanic acid	C28H56O2	424.428	49
Octacosanol
Octadecanoic acid	Stearic acid	C18H36O2	284.2715	39
Octadecanol	Stearyl alcohol	C18H38O	270.2923	3177
OXALIC ACID	Oxalic acid	C2H2O4	89.9953	38125
Panthotenic acid
p-Coumaric acid	4-Hydroxycinnamic acid	C9H8O3	164.0473	37986
Pentacosanoic acid	Pentacosanoic acid	C25H50O2	382.3811	46
Pentadecanoic acid	Pentadecylic acid	C15H30O2	242.2246	37
Phenylalanine	Phenylalanine	C9H11NO2	165.079	37108
phosphoric acid	Phosphoric acid	PH3O4	97.9769	49812
Phytol	Phytol	C20H40O	296.3079	28460
PIPECOLIC ACID	Pipecolic acid	C6H11NO2	129.079	37384
PROPAN-1,2-DIOL
Propanoic acid, 2-oxo-3-hydroxy
Protocatechuic acid	Protocatechuic acid	C7H6O4	154.0266	37892
Putrescine	Putrescine	C4H12N2	88.1	37784
pyroglutamic acid	Pyroglutamic acid	C5H7NO3	129.0426	37171
Pyrrole-2-carboxylic acid	Pyrrole-2-carboxylic acid	C5H5NO2	111.032	38498
pyruvic acid	Pyruvic acid	C3H4O3	88.016	1584
quinic acid	Quinic acid	C7H12O6	192.0634	49831
Raffinose	Raffinose	C18H32O16	504.169	49899
ribitiol
Ribose	Ribose	C5H10O5	150.0528	37179
Salicylic acid	Salicylic acid	C7H6O3	138.0317	37916
Salicylic acid-glucopyranoside
Sedoheptulose	Glucoheptulose	C7H14O7	210.074	50653
Serine	Serine	C3H7NO3	105.0426	37123
shikimic acid	Shikimic acid	C7H10O5	174.0528	38244
Sinapic acid	Sinapic acid	C11H12O5	224.0685	45655
Stigmasterol	Stigmasterol	C29H48O	412.3705	34941
Succinic acid	Succinic acid	C4H6O4	118.0266	1966
sucrose	Sucrose	C12H22O11	342.1162	37166
syringic acid	Syringic acid	C9H10O5	198.052823	38012
Tetracosanoic acid	Lignoceric acid	C24H48O2	368.3654	45
Tetracosanol
Tetradecanoic acid	Myristic acid	C14H28O2	228.2089	36
Tetradecanol
Tetratriacontanol
Threitol	Threitol	C4H10O4	122.0579	38475
threonic acid	D-Threonic acid	C4H8O5	136.0372	37513
Threonic acid lactone
Threonine	Threonine	C4H9NO3	119.0582	37113
Thymine	Thymine	C5H6N2O2	126.0429	37168
trehalose	Trehalose	C12H22O11	342.1162	37528
Triacontanoic acid	Melissic acid	C30H60O2	452.4593	51
Triacontanol
Tricosanoic acid	Tricosanoic acid	C23H46O2	354.3498	44
Tritriacontanol
tryptophan	Tryptophan	C11H12N2O2	204.0899	37505
TYRAMINE	Tyramine	C8H11NO	137.0841	37197
Tyrosine	Tyrosine	C9H11NO3	181.0739	37107
Uracil	Uracil	C4H4N2O2	112.0273	37192
urea	Urea	CH4N2O	60.0324	37188
Uridine	Uridine	C9H12N2O6	244.0695	37190
Valine	Valine	C5H11NO2	117.079	37484
Vanillic acid	Vanillic acid	C8H8O4	168.0423	37271
vanillin	Vanillin	C8H8O3	152.0473	41989
Xylitol	Xylitol	C5H12O5	152.0685	38221
XYLONIC ACID LACTONE
Xylopyranoside
Xylose	Xylose	C5H10O5	150.0528	37074
METABOLITES_END
#END