#METABOLOMICS WORKBENCH DovileAnderson_20210517_165800 DATATRACK_ID:2644 STUDY_ID:ST001796 ANALYSIS_ID:AN002918 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	May 20, 2021, 1:19 pm
#PROJECT
PR:PROJECT_TITLE                 	Changes in mesenteric lymph lipid profile of mice upon high-fat diet with and
PR:PROJECT_TITLE                 	without Celecoxib
PR:PROJECT_TYPE                  	Untargeted lipidomics
PR:PROJECT_SUMMARY               	Untargeted lipidomic profiling of mice mesenteric lymph upon HFD diet and HFD
PR:PROJECT_SUMMARY               	supplemented with COX-2 inhibitor drug Celecoxib. It is proposed that Celecoxib
PR:PROJECT_SUMMARY               	can rescue from negative morphological changes induced by obesity/HFD diet in
PR:PROJECT_SUMMARY               	lymphatic system.
PR:INSTITUTE                     	Monash Institute of Pharmaceutical Sciences
PR:DEPARTMENT                    	Drug Delivery, Disposition and Dynamics
PR:LABORATORY                    	Trevaskis Lab, Creek Lab
PR:LAST_NAME                     	Anderson
PR:FIRST_NAME                    	Dovile
PR:ADDRESS                       	399 Royal Pd
PR:EMAIL                         	dovile.anderson@monash.edu
PR:PHONE                         	+61448671141
PR:FUNDING_SOURCE                	Department of Health | National Health and Medical Research Council (NHMRC) -
PR:FUNDING_SOURCE                	1100036 [Trevaskis]
PR:PROJECT_COMMENTS              	This lipidomics project is part of a larger obesity/lymph research as described
PR:PROJECT_COMMENTS              	in the manuscript
PR:PUBLICATIONS                  	Manuscript NATMETAB-A20022406A Mesenteric lymphatic dysfunction promotes insulin
PR:PUBLICATIONS                  	resistance and represents a potential novel treatment target in obesity
PR:CONTRIBUTORS                  	Dr Enyuan Cao , Matthew Watt , Cameron Nowell , Dr Tim Quach , Jamie Simpson ,
PR:CONTRIBUTORS                  	Ms Violena Ferreira , Sonya Argawal , Hannah Chu , Anubhav Srivastava , Dr
PR:CONTRIBUTORS                  	Dovile Anderson , Gracia Gracia , Alina Lam , Gabriela Segal , Jiwon Hong , Dr
PR:CONTRIBUTORS                  	Luojuan Hu , Kian Lium Phang , Alistair Escott , Professor John Windsor ,
PR:CONTRIBUTORS                  	Anthony Phillips , Darren Creek , Professor Natasha Harvey , Professor
PR:CONTRIBUTORS                  	Christopher Porter
#STUDY
ST:STUDY_TITLE                   	Changes in mesenteric lymph lipid profile of mice upon high-fat diet with and
ST:STUDY_TITLE                   	without Celecoxib
ST:STUDY_TYPE                    	Untargeted lipidomics analysis
ST:STUDY_SUMMARY                 	Untargeted lipid profiling of mesenteric mice lymph from mice fed with CHOW, HFD
ST:STUDY_SUMMARY                 	and HFD supplemented with COx-2 inhibitor drug Celecoxib. It is proposed that
ST:STUDY_SUMMARY                 	Celecoxib can protect from deleterious morphological changes in lymphatic system
ST:STUDY_SUMMARY                 	caused by obesity due to HFD.
ST:INSTITUTE                     	Monash Institute of Pharmaceutical Sciences
ST:DEPARTMENT                    	Drug Delivery, Disposition and Dynamics
ST:LABORATORY                    	Trevaskis Lab, Creek Lab
ST:LAST_NAME                     	Anderson
ST:FIRST_NAME                    	Dovile
ST:ADDRESS                       	6 Anderson
ST:EMAIL                         	dovile.anderson@gmail.com
ST:PHONE                         	8671141
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	20
ST:NUM_MALES                     	20
ST:PUBLICATIONS                  	Manuscript NATMETAB-A20022406A Mesenteric lymphatic dysfunction promotes insulin
ST:PUBLICATIONS                  	resistance and represents a potential novel treatment target in obesity
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL6/J
SU:AGE_OR_AGE_RANGE              	6-7 weeks
SU:GENDER                        	Male
SU:ANIMAL_HOUSING                	temperature-controlled room under specific-pathogen free (SPF) or standard
SU:ANIMAL_HOUSING                	animal housing conditions with free access to food and water
SU:ANIMAL_FEED                   	semi-purified normal chow diet (control fat diet (CFD), 7% w/w fat and 16% total
SU:ANIMAL_FEED                   	energy from fat; AIN93G, Specialty Feeds Pty Ltd, Australia) or high fat diet
SU:ANIMAL_FEED                   	(HFD, 36% w/w fat and 59% total energy from fat; SF03-002, Specialty Feeds Pty
SU:ANIMAL_FEED                   	Ltd, Australia)
SU:ANIMAL_WATER                  	ad libitum
#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           	-	cele_HFD_1	Treatment:cele_HFD	RAW_FILE_NAME=cele_HFD_1
SUBJECT_SAMPLE_FACTORS           	-	cele_HFD_2	Treatment:cele_HFD	RAW_FILE_NAME=cele_HFD_2
SUBJECT_SAMPLE_FACTORS           	-	cele_HFD_3	Treatment:cele_HFD	RAW_FILE_NAME=cele_HFD_3
SUBJECT_SAMPLE_FACTORS           	-	cele_HFD_4	Treatment:cele_HFD	RAW_FILE_NAME=cele_HFD_4
SUBJECT_SAMPLE_FACTORS           	-	cele_HFD_5	Treatment:cele_HFD	RAW_FILE_NAME=cele_HFD_5
SUBJECT_SAMPLE_FACTORS           	-	Cele_pro_HFD_2	Treatment:Cele_pro	RAW_FILE_NAME=Cele_pro_HFD_2
SUBJECT_SAMPLE_FACTORS           	-	Cele_pro_HFD_3	Treatment:Cele_pro	RAW_FILE_NAME=Cele_pro_HFD_3
SUBJECT_SAMPLE_FACTORS           	-	Cele_pro_HFD_4	Treatment:Cele_pro	RAW_FILE_NAME=Cele_pro_HFD_4
SUBJECT_SAMPLE_FACTORS           	-	CFD_1	Treatment:CFD	RAW_FILE_NAME=CFD_1
SUBJECT_SAMPLE_FACTORS           	-	CFD_2	Treatment:CFD	RAW_FILE_NAME=CFD_2
SUBJECT_SAMPLE_FACTORS           	-	CFD_3	Treatment:CFD	RAW_FILE_NAME=CFD_3
SUBJECT_SAMPLE_FACTORS           	-	CFD_4	Treatment:CFD	RAW_FILE_NAME=CFD_4
SUBJECT_SAMPLE_FACTORS           	-	HFD_1	Treatment:HFD	RAW_FILE_NAME=HFD_1
SUBJECT_SAMPLE_FACTORS           	-	HFD_2	Treatment:HFD	RAW_FILE_NAME=HFD_2
SUBJECT_SAMPLE_FACTORS           	-	HFD_3	Treatment:HFD	RAW_FILE_NAME=HFD_3
SUBJECT_SAMPLE_FACTORS           	-	HFD_4	Treatment:HFD	RAW_FILE_NAME=HFD_4
SUBJECT_SAMPLE_FACTORS           	-	HFD_5	Treatment:HFD	RAW_FILE_NAME=HFD_5
SUBJECT_SAMPLE_FACTORS           	-	HFD_6	Treatment:HFD	RAW_FILE_NAME=HFD_6
SUBJECT_SAMPLE_FACTORS           	-	HFD_7	Treatment:HFD	RAW_FILE_NAME=HFD_7
#COLLECTION
CO:COLLECTION_SUMMARY            	The efferent mesenteric lymphatic duct was cannulated in isoflurane
CO:COLLECTION_SUMMARY            	anaesthetised non-fasted mice or rats and lymph fluid was collected for up to 4
CO:COLLECTION_SUMMARY            	h. For the lymphatic drug transport study, lymph was collected in mice that were
CO:COLLECTION_SUMMARY            	fasted for 3-4 h. The mesenteric lymph duct cannulation was performed as
CO:COLLECTION_SUMMARY            	described previously in rats4 and mice5 and mesenteric lymph fluid was collected
CO:COLLECTION_SUMMARY            	continuously for up to 6 h.
CO:SAMPLE_TYPE                   	Mesenteric lymph
CO:STORAGE_CONDITIONS            	-80?
#TREATMENT
TR:TREATMENT_SUMMARY             	Celecoxib was incorporated into HFD feed at a dose equivalent to ~29 mg/kg/day
TR:TREATMENT_SUMMARY             	(based on average food intake). Mice were fed for 15 weeks CFD diet (one group)
TR:TREATMENT_SUMMARY             	and HFD diet (three groups). After 15 weeks two of the HFD groups were switched
TR:TREATMENT_SUMMARY             	on HFD diet supplemented with Celecoxib and Celecoxib prodrug while other two
TR:TREATMENT_SUMMARY             	groups continued unchanged CFD and HFD diets. Analysis at 22-34 weeks.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For lipidomics analysis, lipid was extracted from mesenteric lymph by
SP:SAMPLEPREP_SUMMARY            	chloroform:methanol (1:3). Samples were vortexed for 1 h at 4°C and then
SP:SAMPLEPREP_SUMMARY            	centrifuged at 16,000 g for 10 min. Supernatant was carefully transferred to
SP:SAMPLEPREP_SUMMARY            	another tube and stored at -80°C until analysis. Before LC-MS analysis, the
SP:SAMPLEPREP_SUMMARY            	extract was dried with nitrogen and reconstituted in 20 µl water and 180 µl
SP:SAMPLEPREP_SUMMARY            	butanol-methanol (1:1 v/v). The reconstituted extract was vortexed (Vortex
SP:SAMPLEPREP_SUMMARY            	mixer, Ratek) for 200 sec with 20 cycles of 5 sec spin and 20 sec vortex. The
SP:SAMPLEPREP_SUMMARY            	extract was sonicated in a water bath for 1 hour which was maintained at <20°C
SP:SAMPLEPREP_SUMMARY            	by sonicating the samples on ice. The samples were then centrifuged for 10 min
SP:SAMPLEPREP_SUMMARY            	at 16,000 g and the supernatant was transferred to LC-MS vials and stored at
SP:SAMPLEPREP_SUMMARY            	4°C prior to analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	4?
SP:EXTRACT_STORAGE               	-80?
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Lipidomics analysis was performed using reversed phase liquid chromatography and
CH:CHROMATOGRAPHY_SUMMARY        	high-resolution mass spectrometry. Samples (10 µl) were injected onto a Dionex
CH:CHROMATOGRAPHY_SUMMARY        	Ultimate 3000 UHPLC system (Thermo Scientific, Australia) fitted with an
CH:CHROMATOGRAPHY_SUMMARY        	analytical C8 column (100 x 2.1 mm; 2.7 µm, Sigma Aldrich, Australia).
CH:CHROMATOGRAPHY_SUMMARY        	Chromatography was performed using solvent A (2 mM formic acid, 8 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	formate, 40% v/v isopropanol) and solvent B (2 mM formic acid, 8 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	formate, 98% v/v isopropanol) as mobile phases with a 30 min gradient starting
CH:CHROMATOGRAPHY_SUMMARY        	at 0% B and increasing to 35% B from 0 to 8 min, then to 50% B from 8-16 min,
CH:CHROMATOGRAPHY_SUMMARY        	then to 80% B from 16-19 min, then finally to 100% B by 23 min. 100% B was
CH:CHROMATOGRAPHY_SUMMARY        	maintained for a further 3 min before equilibrating to 0% by 28 min and washing
CH:CHROMATOGRAPHY_SUMMARY        	for a further 2 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	Sigma Aldrich, Supleco, C8, 100 x 2.1 mm; 2.7 µm
CH:FLOW_GRADIENT                 	0 min - 0%B, 8 min - 35%B, 16 min - 50%B, 19 min - 80%B, 23 min 100%B, 26 min -
CH:FLOW_GRADIENT                 	100%B, 28 min - 0%B
CH:FLOW_RATE                     	0.2 ml/min
CH:COLUMN_TEMPERATURE            	40C
CH:SOLVENT_A                     	2 mM formic acid, 8 mM ammonium formate, 40% v/v isopropanol
CH:SOLVENT_B                     	2 mM formic acid, 8 mM ammonium formate, 98% v/v isopropanol
CH:INJECTION_TEMPERATURE         	4
CH:ANALYTICAL_TIME               	30 min
CH:OVEN_TEMPERATURE              	40C
CH:SAMPLE_LOOP_SIZE              	25 uL
CH:SAMPLE_SYRINGE_SIZE           	25 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Creek Lab
AN:DETECTOR_TYPE                 	orbitrap
AN:DATA_FORMAT                   	.RAW
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Pos and neg data were acquired during the same chromatographic run using
MS:MS_COMMENTS                   	polarity switching. Full scan acquisition mode, resolution 140k, AGC target 3e6,
MS:MS_COMMENTS                   	max IT 200 ms, mass range 140-2000 m/z, number of scans 1
MS:MASS_ACCURACY                 	3 ppm
MS:AUTOMATIC_GAIN_CONTROL        	3e6
MS:DESOLVATION_GAS_FLOW          	34
MS:INTERFACE_VOLTAGE             	3.5 kV
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	height
MS_METABOLITE_DATA_START
Samples	cele_HFD_1	cele_HFD_2	cele_HFD_3	cele_HFD_4	cele_HFD_5	Cele_pro_HFD_2	Cele_pro_HFD_3	Cele_pro_HFD_4	CFD_1	CFD_2	CFD_3	CFD_4	HFD_1	HFD_2	HFD_3	HFD_4	HFD_5	HFD_6	HFD_7
Factors	Treatment:cele_HFD	Treatment:cele_HFD	Treatment:cele_HFD	Treatment:cele_HFD	Treatment:cele_HFD	Treatment:Cele_pro	Treatment:Cele_pro	Treatment:Cele_pro	Treatment:CFD	Treatment:CFD	Treatment:CFD	Treatment:CFD	Treatment:HFD	Treatment:HFD	Treatment:HFD	Treatment:HFD	Treatment:HFD	Treatment:HFD	Treatment:HFD
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate	14558.1084	144623.7344	380793.9688	198044.9063	182415.7031	84361.67969	117167.5547	129606.5781	0	0	0	0	1099335.5	341573.6563	59986.64063	339194.0938	304171.9063	95348.61719	113779.2656
ginsenoside Rh2	3224334.75	606378.75	766090.4375	650923.375	637260.375	750355.5625	509901.5	561577.4375	1297747.25	1945755.75	4035813	1607154.875	1003718.188	727240.8125	438767.1875	1302057.875	895068.1875	343088.7813	401980.7188
isopentenyladenine-7-N-glucoside	54083.91797	49526.41797	55893.23438	41410.17969	64610.82813	385730.5938	411160.5313	456315.125	127250.3828	125039.9219	152965.5625	419518.8125	41064.47656	63534.61719	62913.94141	42325.09375	62873.5	20443.51367	51758.47266
Pristanoylglycine	65091.87891	121896.3125	113156.2031	220203.4688	167591.3281	24865.61523	38776.35156	18597.73047	12535.83496	39938.42188	25504.89063	8085.676758	133909	171735.3438	92723.78125	244107.3125	97182.875	505585.125	43228.19531
(9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate	287072.2188	300092.9063	469933.0313	625999.5625	473228.75	310183.5	296229.25	200384.9063	474666.5625	427355.125	557615.6875	236931.6563	314002.8438	476079	324991.5625	577985.6875	295270.7813	362514.875	434885.875
Tefluthrin	11509.31641	80410.9375	114530.7266	198380.1094	185942.9219	123045.2734	86690.95313	153541.1406	0	0	0	0	0	0	0	0	0	0	0
16-feruloyloxypalmitate	250274.625	246049.7188	721352.6875	834531.6875	567180.9375	299031.0938	168628.9063	153083.7188	177608.0469	350631.2813	584043.6875	159475.3906	466190.5	374595.25	300987.4688	813071.75	625455.1875	222151	506482.3438
L-2-Hydroxyphytanate	188885.6563	191790.8594	214805.1094	244425.3594	137822.9844	140646.75	171168.5469	120967.0234	147484.9219	114579.2188	146906.2188	246025.7344	322243.6875	274461.0313	144782.9844	349099.5	164724.375	201740.3906	205425.3125
Imperialine	71436.10938	51080.72656	192545.7969	175453.0938	65059.07813	44261.34375	85615.10938	36333.84766	123531.2109	42946.8125	136668.1094	0	213067.0156	88010.42188	66521.25	128954.7734	96276.39844	73740.83594	34470.17578
bafilomycin A1	148250.6094	29394.09375	52916.17188	58436.09766	44470.81641	20467.70898	27207.6582	14995.69238	52683.52734	133299.7344	168516.6406	115062.6172	61254.15234	33481.06641	17214.49219	77762.1875	72261.85156	28479.50391	12218.81543
Sphingosine-1-Phosphate (d17:1)	295439.0313	344932.5	360994.9063	424674.3438	417493.4063	228419.8438	257099.2188	267605.4688	178641.5625	242019.7344	329191.9375	218894.1719	438380.875	400635.2188	344928.9063	461852.375	377880.2188	266261.0938	314069.75
bisorganyltrisulfane	9220.592773	11045.16504	45553.58984	12060.09766	24721.02539	54286.83203	57207.19922	13738.96777	33115.07422	10942.05859	12462.10645	10947.80469	10157.40234	8270.770508	13233.04004	12999.7793	28680.39063	44760.82422	8683.383789
CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate	0	3053.500977	23478.27734	0	13848.66797	29196.09375	28920.95117	8069.991699	17946.89063	0	0	4421.536133	0	0	7748.952148	10847.0459	16883.89453	23421.37109	0
(25S)-5ß-spirostan-3ß-ol 3-O-ß-D- glucoside	30199.0918	46706.27344	46028.63281	82318.84375	56914.76172	23722.48242	20217.70508	23315.14063	8716.552734	14510.56543	15006.01855	18001.87891	42316.53906	59758.26563	41646.73047	110344.8516	88874.33594	87778.39844	28335.73828
CPA(18:0/0:0)	27182.8418	13133.00488	30781.82227	27342.13281	95555.07813	29773.83594	8180.480957	10109.50293	17775.91211	25388.84375	19816.68359	8975.907227	115908.0391	34605.8125	10778.85254	33027.48828	50857.89063	237203.125	50505.67969
Catharanthine	138302.7344	131980.25	104206.375	106893.2422	118587.3047	144620.0625	139560.875	174483.8281	142174.125	208537.1094	166008.9063	277129.9063	119068.1484	147059.8906	112628.7188	132640.7031	143117.2031	104248.7031	141369.1875
LPA(P-16:0e/0:0)	0	72972.16406	80149.96875	101651.6953	0	504531.9375	376319.6875	382045.0938	251954.4531	0	391273.75	143788.25	150210.1406	183466.375	84035.42969	143903.6719	29286.85742	0	0
PA(18:2(9Z_12Z)/0:0)	623004.4375	695611.1875	1218804	1112483.75	1058943.5	255496.125	411533.7188	265088.0313	1241138.625	628309.25	808837.5	231054.4219	1254575.5	977842.6875	1235836.25	1331920.125	1187244.875	1519364.125	700602.5625
Icosadienoic acid	678566.25	221480.9219	548555	671779.5625	594075.875	259441.9375	216663.375	186151.7344	880125.5625	798813.5625	1464849.125	523873.8125	543083.625	578946.5625	310982.1563	822915.3125	476710.0313	404378.625	388237.2188
Tetracosapentaenoic acid (24:5n-6)	93837.75781	64122.30469	158494.75	145762.6719	151768.2656	69261.70313	48935.44141	50293.80469	61751.17188	49361.62109	112083.4609	66287.375	189316.2188	183029.1563	90024.04688	266292.4375	180467.1094	148907.7813	62923.03906
FA hydroxy(18:2)	325551.3125	549207.3125	703669	633489.625	411997.7813	482049.6875	456936.2188	352027.3125	3810131.5	420958.25	338913.5	318200.1875	974688.0625	598001.875	366084.0625	796582.3125	741602.125	740750.0625	302473.8438
4Z_7Z_10Z_13Z_16Z_19Z_22Z_25Z-octacosaoctaenoic acid	32485.86914	29675.76367	38087.76172	47430.42578	43326.98047	11874.11719	9461.299805	14337.00781	17942.67773	24836.6543	34975.90234	13887.73145	32899.58203	35744.5	27582.25977	33440.3125	39332.82422	21388.77344	31070.17383
FA dimethyl(16:0)	69600000	48100000	97900000	125000000	90800000	24600000	28300000	18100000	21900000	21700000	27500000	18000000	150000000	108000000	42900000	155000000	81600000	52700000	37700000
FA methyl(18:0)	771814.6875	85617.23438	291189.9063	497956.875	235649.1406	43371.25391	44555.86328	28657.57813	376420.875	447958.7188	806129.375	132799.9844	410666.5	281860.4063	118873.2344	461796.8125	225141.3906	172403.625	112219.7578
FA oxo(12:1)	72348.86719	44147.96094	38696.14063	33360.99609	36343.41406	24876.40234	25630.47852	28182.40039	345465.5	85422.60938	191595.125	86592.01563	34226.0625	41353.97266	41766.08203	31950.95313	41946.69922	34050.46875	34367.13281
FA hydroxy(24:0)	99221.99219	60058.01563	168451.6875	221792.1094	116012.7578	29317.48242	32739.20703	23508.92383	20227.08203	12620.5127	32559.51758	13321.48242	306865.7188	207544.2188	45489.59375	220756.5	126791.8203	87440.35938	39712.04297
[FA methyl_hydroxy_oxo(18:0)]octadecenoate	81738.58594	49139.78516	46683.25781	86436.29688	46539.42188	46378.07031	55761.84766	34119.79688	422732.3438	123895.3359	144544.375	174200.4531	84965.46875	66489.42969	53503.62109	122212.625	67279.375	94002.85156	49727.05078
[FA hydroxy(18:1)] 12_13-dihydroxy-9Z-octadecenoic acid	20558.49805	152034.7188	174294.8594	178916.0781	304098.8125	264333.0313	288247.25	190884.1875	24519.92578	21749.49414	26603.61133	32367.99414	282341.0625	303309.0313	226731.4219	301259.1875	353673.4688	250820.7813	174509
FA oxo(14:2) cyclopentanebutanoic acid	145452.2031	49733.34766	65876.85156	61542.18359	55509.51953	82661.0625	82537.52344	76423.375	123103.4219	216367.9688	274719.1875	177901.875	112193.4766	50487.10156	41445.05078	62944.0625	86445.32813	71851.01563	36242.03516
FA dimethyl(20:3)	100811.3281	94863.82813	153007.375	210852.2188	251713.375	113409.9297	87994.40625	87644.49219	70321.78125	38803.44922	94039.61719	47815.50391	226673.2344	252727.4375	159347.125	363320.2813	269331.3438	253047.7813	212444.4531
FA methyl(14:0)	216853.9531	119627.3828	266596.9688	300152.5	197640.2188	149379.8906	122022.1875	98509.17969	327078.0625	204274.2656	434352.3125	181306.2656	231322.1875	218590.2656	125368.2891	295254.375	176876.2344	285726.1875	292299.1563
FA oxo(9:0) oxo-nonanoic acid	318677.2188	254983.5313	293518.2813	304661.6875	90300.20313	125189.5313	104987.1406	131325.9688	477265.4375	169141.9688	321091.3125	151837.2656	248661.2188	235740.4531	257370.9219	293325.75	201823.0625	209659.5156	72597.82031
[FA oxo(16:2)] cyclopentanehexanoic acid	83216.19531	39764.18359	41156.375	51533.93359	25918.82813	39182.13672	40310.25	27462.18164	292404.9688	104714.0938	167974.7813	180006.0938	62041.21875	51691.625	35052.19531	79575.71094	55089.51172	61880.51563	35716.92188
9-chloro-10-hydroxy-octadecanoic acid	77503.72656	68763.15625	70307.03906	62227.71484	59692.21875	98339.03125	80923.9375	79092.29688	201492.8125	104873.5313	94092.60938	127936.3203	82738.57031	67758.48438	63414.23047	76402.19531	60881.98828	200350.9375	70911.35156
FA hydroxy(16:0)	98007.72656	105543.375	103168.5313	99906.8125	60482.86719	69124.73438	84922.98438	52803.94922	112464.75	31487.97461	53468.49609	80821.46094	167931.9375	191213.25	87523.97656	257855.0469	127055.7031	190521.6406	83680.46094
(Z)-7-Octadecenyl 3-methylbutanoate	103083.6719	51436.64453	79611.15625	120696.9766	71009.04688	39745.77734	28240.67383	28527.81445	157292.0938	142987.5938	168911.1875	59688.53125	81495.8125	46142.39453	43840.66406	77649.14844	56973.25	52233.55078	53112.96875
FA oxo(16:0)	203074.0156	161928.3281	193215.5781	210864.4844	175969.5469	242384.7031	236315.7188	206061.5469	117837.6641	150888.4375	208455.5156	172601.0938	271624.6875	228937.4375	121574.2109	217814.3125	244173.5781	324064.4063	134774.8281
[FA dimethyl(13:0)] 2_5-dimethyl-2E-tridecenoic acid	79607.0625	41775.4375	95800.125	70813.04688	51329.27344	69460.38281	58646.87109	42497.59766	175393.5938	179514.6094	190136.1406	170258.3125	99860.75	130582.6484	49576.78516	53980.95703	76389.88281	46221.63672	224420.6094
[FA hydroxy(14:0)] 3_11-dihydroxy-tetradecanoic acid	57645.51172	78577.59375	75266.57031	93904.51563	67242.6875	44480.19922	52153.23828	37849.25391	81146.85156	23289.22852	37384.41406	43225.90625	89022.94531	92390.05469	60900.39453	122688.8828	87295.5625	133919.1406	54985.77344
[PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate	114266.0313	67229.73438	175365.9688	181190.9688	213671.625	21678.75	34302.83594	24055.37305	53740.49219	55516.5	62937.76563	16524.71484	216895.4688	205636.8594	104368.9844	262154.875	140295.3281	1245171.5	71835.25781
1_2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate	9770.533203	57424.79688	194992.7656	123469.7344	82502.99219	35120.35938	44739.03125	45727.04688	0	0	0	0	694402.625	203236.0313	29115.91406	219662.1094	150952.5313	43255.1875	55446.36719
PI(20:3(8Z_11Z_14Z)/0:0)	941890.25	278643.9688	1579910.5	1218448.625	1733340.75	222341.9063	279668.5938	217823.9063	130217.375	158337.0625	791664.8125	181732.5625	1165508.125	1578707.5	437579.4375	2554712.75	1078422.25	496180.2188	406172.7188
PA(18:3(6Z_9Z_12Z)/0:0)	68736.61719	26918.93555	86283.90625	44987.42969	67632.39063	76780.77344	98902.94531	102949.4922	28867.11133	30853.46484	117930.6719	110693.5156	56826.73047	56591.05078	30452.19531	63064.0625	49025.17969	46918.1875	68283.47656
[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	379535.25	86098.07813	676258.5625	459853.3438	325368.5	94633.65625	107157.3828	101121.2578	23830.56641	38759	188018.6875	43441.20703	1129984.375	385051.625	63829.44531	531588.3125	317557.25	796911.75	105838.4531
[PA(20:4(5Z_8Z_11Z_14Z)/0:0)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	204003.8281	398550.875	536388.625	780122.9375	686230	112887.7734	185096.0938	99604.33594	283690.5313	154064.9375	245625.6563	71302.85156	533693.9375	686045.1875	891712.5	855062.3125	642047.6875	1077696.375	474673.8438
PC(21:0(CHO))	840811.5625	218290.8438	991948.1875	820822.3125	1136092.75	252203.0156	307863.8125	225875.1875	195655.25	253886.5313	886610.6875	393162.3125	800946	1026446.688	352790.2813	1973236.5	881457.875	505588.125	362120.9063
[PG (20:4)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	120982.1172	32061.54883	84394.60156	80867.89844	62522.69141	28642.21094	24772.25781	21771.74609	55112.72656	75783.16406	111049.7422	67361.75781	83959.01563	83466.21875	29456.23047	118103.5313	61608.53125	71840.71875	37996.14063
PS(18:2(9Z_12Z)/0:0)	105169.1328	36877.28516	98001.9375	79740.28125	68610.42188	38768.33203	43219.92578	33331.97656	23669.46289	42976.44141	85975.29688	48657.74609	109449.2266	80722.41406	26795.77734	118632.8672	68171.99219	55367.05859	27916.03516
PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)	58646.69922	39899.40234	66257.53906	123282.8203	126263.2109	51475.53906	41362.12891	17789.2832	41257.92578	22028.05273	76838.58594	35989.08984	109556.8047	106213.1094	52633.98047	151148.3125	63218.03516	101435.6484	32303.13086
[PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	50307.17969	34568.33203	88168.5625	89645.55469	85064.60156	39397.96094	29939.41016	24824.53906	31021.56445	13314.33789	47404.96094	30321.16016	158867.1875	88352.21875	22737.30469	97109.5625	68832.89063	117217.8359	33725.93359
Cyanidin 3-(6-acetylgalactoside)	660413.125	463693.4375	579484.8125	507033.25	653063.8125	670080.5625	609233.25	615538.0625	480492.0313	791307.5	493563.6563	732714.875	355106.7813	421970.4375	525210.0625	409426.125	944508.5	559300.9375	777182.9375
Cyanidin 3-O-(2''-O-galloyl-6''-O-alpha-rhamnopyranosyl-beta-galactopyranoside	3709.919434	7889.082031	40723.05078	9582.217773	14732.81836	33531.32422	37398.26172	6453.337891	15327.13867	7466.251465	7460.644043	7783.612305	7710.124023	7537.555176	6926.317383	12663.78711	24412.75195	27474.04492	8372.947266
Delphinidin 3_5-diglucoside-6''-O-4_ 6'''-O-1-cyclic-malyl diester	0	0	0	0	0	7495.669922	7676.129883	0	0	0	0	0	0	0	0	0	0	0	0
[PR] Ketomyxol/ 2'-Hydroxyflexixanthin	609737.5625	60480.26172	54867.03906	87365.72656	54193.69531	0	0	0	133719.7813	323594.5	647047.3125	303909	96552.60938	74738.1875	0	75031.60938	106870.5469	0	0
[PR] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha_17-diol	279863.875	323793.125	364369.0938	325213.5	248880.8125	362131.5	414550	360496.4688	384876.6875	314552	295581.5313	383872.6563	337320.1875	325857.2813	334704	364037.25	265187.9688	302661.8438	329283.5
[PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G)	1175983.25	402699.3438	1060791.5	1629415.75	725326.375	313558.875	338349.875	307566.9063	113854.1016	178002.1094	440029.5313	245850.5313	3452161.5	1384785.5	134529.4219	2046965.25	1003002.25	234543.9844	173694.0469
[SP amino_trihydroxy_hydroxy_methyl_oxo(20:0)] 2S-amino-3R_4R_5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid	181765.8281	135718.9531	370629.625	187971.7969	147299.6406	147784.5625	179001.3906	154881.0313	576010.0625	919844.625	950191.9375	765439.9375	257619.0156	156747.7969	227440.6563	194909.25	342553.4688	196744.2188	270515.0313
6beta-acetoxy-24-methylcholestan-3beta_5alpha_22R_24-tetrol	25390.47852	7056.016602	14175.08594	21425.55078	334307.4688	15898.49902	3315.275146	2737.626221	10132.37305	19271.96289	27270.38477	5909.79541	245762.8438	21108.75391	22008.02344	34824.85156	123233.4766	16069.46875	132117.7813
[ST methy] 24-methylene-cholest-5-en-3beta-ol-3-sulfate	866616.4375	76842.20313	123915.3906	199236.1563	130442.6094	73078.08594	100332.9375	48170.31641	172007.1406	352256.6563	1172353.25	297383.5938	324533.6563	155499.0156	67487.50781	315781.9063	205303.1719	70594.53125	55886.33203
[ST hydroxy(2:0)] (5Z_7E)-(1R_2R_3R)-2-(5-hydroxypentoxy)-9_10-seco-5_7_10(19)-cholestatriene-1_3-diol	368508.625	30209.05469	76826.99219	48408.24219	71221.17188	28656.59766	29361.83789	23491.50586	81145.55469	117434.6328	230411.5781	144386.5781	81429.42969	68607.07813	37091.79297	116412.6875	65619.45313	43144.40234	26233.0332
11beta_21-Dihydroxy-5beta-pregnane-3_20-dione	109495.3516	69308.92188	643518.75	179592.3438	150989.2969	61861.47656	58647.37891	51504.33984	69965.46094	168227.9531	150134.1406	70383.46875	100852.5703	122250.2344	80374.75	181373.4531	94215.91406	134358.5	110601.6797
[ST hydroxy(4:0)] 1beta_3alpha_7alpha_12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid	396422.2813	245658.75	773089.0625	846561.25	592700.75	359520.5938	166872.0781	182600.3438	381611.3125	796167.5625	1065879	378584.6875	625209.5625	355278.5938	431659.6563	776632.875	674755.5	242707.9844	578951.8125
(25S)-11alpha_20_26-trihydroxyecdysone	82598.02344	15610.66211	104892.8359	98366.50781	120737.4453	66912.38281	32859.96094	27627.7832	18157.50195	19577.96289	37597.48047	16680.16406	85282.74219	82328.74219	19715.10547	154794.5	89445.30469	40646.98047	237206.6719
[ST (2:0/2:0/2:0)] (5Z_7E)-(3S)-26_26_26-trifluoro-27-nor-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol	96746.52344	138349.6563	73274.67188	78252.55469	84151.08594	543841.75	377194.75	498360.9375	175195.6875	177354.1563	131112.1094	487708.1875	81419.42188	85602.83594	133310.7656	75468.71094	95246.8125	178668.2813	190485.2344
[ST (3:0)] 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta_22alpha_26-triol	140914.3281	64427.49219	164109.6563	130753.8047	111425.2656	332338.5938	261879	242063.3438	80033.09375	134662.5469	124552.7813	279760.4375	156644.6719	158596.4219	81935.90625	121747.6875	108118.3047	14361.29883	39034.14844
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	100490.4844	39319.42969	47429.89453	56035.62891	40505.68359	12102.64453	14766.38379	8714.537109	13444.18848	24417.91211	49204.83984	18080.92578	64569.81641	48999.33984	17786.42578	46836.95313	42950.40234	14552.64941	16536.89648
3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	26658.66602	68498.3125	107831.4063	142038.8125	106580.25	53351.89453	60191.24219	33745.74609	8418.280273	11359.41699	22550.99414	13048.41016	99820.14063	73676.63281	39633.94141	172510.0625	98771.75781	62160.65234	32298.16602
N-(2-hydroxy-octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine	107164.3281	153842.9063	121516.4453	131641	143387.0469	134394.1094	177517.0625	141495.2656	62346.49219	100164.2813	131704	153906.9375	87113.39844	106952.8203	169595.9844	83488.91406	121087.3672	106340.2578	171156.9844
N-(15Z-tetracosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine	103694.7266	73491.63281	97235.71875	113963.9609	95240.30469	43815.96094	38276.70703	36159.64063	21619.49219	16384.95898	52382.37891	43671.73047	136248.7188	121885.1016	72942.46875	88074.91406	82536.16406	32237.29883	62570.42578
13-Hydroxy-docosanoic acid	118171.6016	54411.85547	200476.125	200082.4219	126654.7813	21237.5332	13229.68359	19031.71875	20664.12305	21737.23438	29522.02734	14327.6875	321441.1875	208040.4531	31774.99219	297450.9063	128170.7109	58298.08594	42435.70703
2-Oxo-octadecanoic acid	424667.8438	279726.2813	342329.5313	503785.3125	333432.4063	475054.3125	454582.9688	419089.9063	650180.1875	376746.75	376487.7813	566257.0625	375295	366339.625	251883.1563	389467.875	289626.5625	407432.625	376746.125
2-Oxophytanic acid	75974.40625	70753.10156	131473.9063	126660.4141	86164.32031	87939.55469	74099.76563	53741.44141	65289.60156	49429.42969	72294.375	46621.85547	185387.8594	124580.7422	75684	144635.25	143784.1875	96028.59375	68002.14063
Abietic acid	1572396.625	886188.3125	1825754.75	2152481.75	1815449.875	878776.9375	685290.125	452947.7813	1444013	2321262.75	2378007.75	990284.8125	1147443.125	1638095.375	1015957.563	2555659	1409151.875	1466619.875	1404749.625
Arachidic acid	3708789.75	2227540.5	3541579.25	5599105.5	3339763.5	849143.5625	909731.375	513241.625	1154165	917278.6875	1367855.625	655767.5625	7380816.5	4848977	1983405	5766356	3787025.25	1990854.5	1292278.25
Astaxanthin	180975.0313	0	11685.58105	17528.30078	0	0	3067.952148	4395.664551	43830.22656	71247.21875	140644.7344	59912.26563	7975.666016	0	0	14676.29395	0	7257.413574	0
Bilirubin	92018.82031	45151.00781	69918.98438	60062.28516	37874.42578	31459.29297	40421.35547	41772.91797	0	0	0	69709.07031	85234.79688	67092.78906	64869.14453	100532.7969	81620.70313	83500.71094	33290.95313
Cholesterol sulfate	82500000	28700000	58900000	99200000	52800000	22300000	27100000	17300000	13000000	24400000	59900000	18600000	153000000	72100000	19400000	105000000	65500000	26200000	17600000
Decoside	0	0	0	12443.82813	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
DG 40:10	55588.88281	37652.32813	47587.67578	24394.8418	22546.07227	0	11201.14258	0	248106.6719	207598.2813	404291.6563	41160.03906	81806.94531	39944.44531	20642.66602	50816.88672	68718.125	25187.83203	23448.81641
DG 42:10	143690.8906	58507.16406	174292.6406	86623.625	77743.1875	0	3750.748535	0	20168.49609	29749.3418	71670.84375	9793.422852	297405.7188	188832.0781	23710.15234	283193.75	177487.7344	39488.88281	41454.66406
DG 42:11	44396.68359	15644.01465	29822.875	15739.20117	10463.85938	0	0	0	410525.875	286177	661459.125	12442.3877	65180.77734	21899.05078	3520.776855	37815.32813	29513.63281	8743.832031	9694.907227
Docosapentaenoic acid	1315219.5	560936.5	1433110.875	1425181.875	1075659.625	1299775.5	910871.5	705202.4375	1555338.625	2345089.75	2613658.25	1133271.625	1548409.375	1844963.25	1283983	2752257.5	1756960.25	1763092.875	1143291.5
Docosenoic acid	509316.5	428057.8125	769987.8125	1028424.313	492038.5313	287109.75	249686.7656	201392.6406	735089.4375	545001.0625	825594.25	321841.5625	696240.6875	518401.125	417149.125	777314.6875	599392	586826.1875	457559.9688
Eschscholtzxanthin	139755.2969	17431.39648	36340.10156	33133.30078	33743.17188	9254.735352	9949.917969	3375.015869	26462.47266	47695.52734	132503.3594	29972.09766	34796.88281	44408.21875	22132.72461	44850.99609	37373.47266	24666.06055	15064.79492
Heteratisine	193818.8281	219291.75	403115.125	593272.5625	467525.625	249227.75	208146.6719	168258.3438	69862.67969	215550.8125	122124.7266	112533.2656	224097.4531	431890.8438	323102.4063	582429	398698.875	455698.25	423443.0938
Hexacosanedioic acid	133057.0625	86088.38281	173478.3125	122098.0859	139980.9219	182970.2969	143097.7813	190788.75	58040.80078	41684.92969	193628.8594	78471.57813	283940.9375	227176.8438	123003.7734	215471.75	156808.9844	79628.91406	96399.27344
Hexadecadienoic acid	309521.5	166904.5313	296311.5625	252799.7813	221661.1719	274837.7813	214346.7188	243489.2656	486872.5938	533084.375	755932.5	317758.7188	237914.4688	251771.8125	156762.5156	121252.1719	313342.9688	158068.7344	195641.6094
Homophytanic acid	241839.4375	76721.04688	172822.25	340355.1563	175236.8281	32919.35547	33486.21875	22159.70508	211870.9688	174556.3125	270241.9688	74740.72656	297312.5313	83281.57813	112990.8281	340755.6563	178502.7031	119765.4453	86771.49219
Juniperic acid	254269.3594	362141.4063	594183.0625	433135.25	417335.6875	330388.9063	336958.125	310512.125	565951.9375	287849.3125	415380.625	512690.5625	608104.125	489518.9063	250957.2188	610434.125	448990.9688	491091.75	269324.7188
Lauric acid	1444125.375	3343084.75	3823875.75	4627406.5	2912381.5	2964600.5	2480624	1410451.875	172021.6406	103369.875	147413.6875	133296.9531	4763024	3677530.75	2748235.25	4793238.5	3486123.25	4219338	2291636.25
Linoleic acid	96600000	39700000	67300000	77100000	51700000	41900000	34100000	28900000	254000000	140000000	244000000	123000000	74000000	56800000	38800000	72900000	56100000	48200000	35900000
LPE 20:1	541297.4375	210874.5938	780673.9375	569453.0625	629414.625	228018.3281	245430.8281	210312.9531	220312.3125	282245.5938	519893.0938	268235.125	647329.8125	497468.0625	263669.2188	585797	387823.875	339641.2813	393094.5625
Margaric acid	834939.75	329854.25	738596.0625	941213.75	687804.75	241214.3906	256331.2188	175396.9063	714130.5625	744038.75	1036310.875	457871.9375	865712.625	752662.6875	407276.0313	1067609.375	611162.3125	801989.8125	510724.1563
Mayolene-16	385053.5938	200324.8906	554031.5	494478.0938	379840.4688	294590.875	190855.6094	225157.4688	625129.6875	517389.2813	1322893.875	467310.2813	373878.0938	355969.5313	226407.4688	523117.875	467620.6875	267554.5625	181970.0313
Myristic acid	1959151.125	3484273.75	3522936	3973417.25	3165261.5	3881434.25	3461365.5	3100596.5	1334378.5	1151644.875	1470990.625	1830194.5	4307273.5	4002351.75	3078194.75	4425477	3679427.5	4066614.5	4574189.5
N-Oleoyl methionine	63287.69922	129948.3984	195403.2813	226098.0469	116320.0938	35110.45703	80242.05469	31637.80859	3566.284668	13240.89648	64253.30859	12696.42676	132480.6406	164380.3594	103431.6328	159385.8125	102328.1406	122202.1094	51925.33594
N-Oleoyl taurine	75311.24219	90913.75781	171832.625	106946.4063	125262.5625	125649.3594	126752.2734	124441.9063	37932.35938	37590.08984	95476.1875	63061.75391	191074.9219	138250.1719	79893.86719	176979.75	121664.9375	143344.0469	59272.24219
Nonadecenoic acid	284279.5938	124428.4063	281263.75	364426.6875	198081.875	154163.7656	135007.5625	116298.8359	500325.2188	369509.4375	657945.6875	238646.6563	355498.3125	260352.4063	162196.3281	366048.5313	261162.9219	169849	176483.9375
N-Palmitoyl methionine	38935.51172	48572.03906	59507.67578	106161.4141	75523.0625	13629.92676	32780.69531	9672.848633	0	8386.185547	13202.58496	6164.968262	92731.71875	90583.22656	37591.91797	134939.0781	70951.77344	79221.16406	24205.69531
N-Palmitoyl proline	30451.33594	69849.57031	90767.20313	162663	85163.34375	27511.17188	27788.25586	22480.48242	49996.72656	23705.86133	41863.10547	15971.97852	90613.01563	79623.22656	60790.27734	125768.7656	56731.43359	94303.30469	41494.72266
N-Palmitoyl taurine	57474.35938	26648.94727	95640.375	99985.21875	94850.17969	27918.00586	29625.70313	26502.72461	14821.3125	25109.74219	42122.5	17261.19336	161858.6875	85766.8125	22389.51563	136073.9688	90857.27344	102693.1484	23967.55859
N-Stearoyl glutamine	79139.03906	64774.60938	113324.7266	228761.6875	112811.8281	34155.85156	31723.08008	20951.20898	0	10217.42676	12065.27441	0	179536.8125	150804.5938	58099.78516	194071.125	102572.3203	126391.4766	39171.46484
N-Stearoyl taurine	87661.96875	75367.71875	194996.9844	249118.5625	188046.3594	61548.68359	63699.51953	54413.47266	13905.2041	29767.84766	49853.74219	22243.51563	443810.375	206475.9688	52751.30078	249117.7969	195745.6719	153768.2656	36543.32031
Octadecadienoic acid	325551.3125	543986.25	691495.5	630138.0625	448063.25	482049.6875	456936.2188	352027.3125	1504577.75	426146.875	367622.625	318200.1875	1101719.375	635588.875	333584.7188	860257	679030.5	687575.625	273713.3125
Octadecatetraenoic acid	86108.97656	119815	207559.8438	226151.1719	140806.3594	106996.7891	106959.5313	98338.25	162904.8438	171954.9375	186791.5469	119945.3594	129972.8438	147842.8906	111889.1797	175396.9531	170635.8594	161519.6563	85899.04688
Octadecenoic acid	35805.94531	19366.64648	55961.00781	74403.76563	29005.56836	26939.77539	19274.38281	20788.6543	100925.6875	60478.38281	83668.63281	52056.0625	59427.81641	27257.30469	24464.5957	57762.13281	37932.39063	41187.91016	47512.14844
PA 18:1(9Z)/0:0*	156346.0625	187913.3125	326111.9375	360719.5313	370353.1563	74387.80469	156943.4219	92883.03125	91135.75781	78775.07031	61070.19922	34585.76172	391837.4688	343032.625	340537.5	464703.8438	357109.5	514601.9375	242219.9375
PA O-30:0	326993.4688	201421.9531	312975.6875	392612.2188	280492.4375	217467.4844	174494.0313	103513.1406	366523.5625	279805.4063	492394.9063	189025.8281	303838.125	370539.7813	221721.1875	394593.1875	261102.4219	210858.7344	186534.9688
PA P-31:0 or PA O-31:1	31215.68555	27924.41016	133310.3281	44099.12891	55493.62891	0	0	0	0	0	13118.59961	0	125409.0625	56597.10156	12790.40137	71833.38281	65624.53125	12728.8252	25212.98047
Palmitic acid	26800000	25400000	39400000	47800000	46800000	28400000	30000000	24900000	27400000	27300000	32000000	25300000	45800000	41400000	24400000	51600000	36100000	33500000	25300000
Palmitoleic acid	4404226	2788733.25	7396502	5974929.5	5011773.5	4765865	4480377.5	4647501	4601464.5	5808843.5	10000000	4118479.25	5771115.5	4747433	3839159.25	7178441	7678132.5	3514981.75	3511447.25
Palmitoyl glucuronide	283417.3438	235928.9375	325430.4375	288140.5938	325059.6563	378930.875	399452.5	376679.1875	189516.2031	228438.6563	272996.8438	369682.5313	418767.9063	322786.7813	193000.8438	376874.6875	305433.5	287873.3438	331104.5313
Papyriferic acid	86484.51563	12315.02539	22371.76172	41435.5625	28419.4707	9791.149414	9514.008789	0	33014.29688	83950.17969	153936.0938	57444.85156	23331.27539	30110.84766	11084.39258	46763.85547	26593.08789	9596.385742	0
PC 9:0*	35128.45703	35293.07031	106492.7188	53304.13672	49674.93359	29553.10938	44298.98047	40662.73047	0	0	0	0	113300.9531	62497.35156	25115.72266	88604.28125	52821.19922	40632.05469	30440.17969
PC P-36:4 or PC O-36:5	47782.03125	68837.14063	64139.42578	61972.16016	79257.59375	86062.84375	88582.58594	66408.0625	29530.76172	45023.54297	71565.32813	79036.28906	94123.29688	63638.64453	107403.9922	102703.3984	70632.19531	104513.8047	94478.35156
PG 30:0	33981.96875	87403.66406	162419.7031	210359.8594	85773.10938	42666.54688	55155.3125	49062.06641	0	6176.399414	0	2852.751709	681111.5	208745.3125	28756.2207	222718.4844	144081.9844	55210.33984	53902.35547
PG 31:1	1938105.75	1349123.75	1741327.625	2002204.875	1803413	666316.6875	758992.875	696341.875	574195.3125	837164.6875	1007754.313	654571.125	2620070	2108227.5	1081437.625	1989161.25	1536484.125	681155.8125	972366.8125
PG 32:0	125322.5781	232185.2344	321336.2813	423433.875	155454.3125	106184.2734	136153.75	112430.0313	10303.11035	10250.35449	26197.29688	27488.90234	1133449	427953.0313	60525.44531	369811.625	252939.25	122713.6797	129906.3672
PG 36:2	2167651.75	976449.875	1674381	1720126.5	1131420.125	627930.5625	771947.3125	766455.75	223666.1094	455120.625	957986.5	401123	3583876	1506605.75	395095.6563	1374056	1913562.875	617879	424042.6875
PG 36:3	209388.875	111511	209881.1719	252757.2813	133966.3281	89419.39844	102770.6094	111828.2734	44158.82031	66347.5625	147874.1875	66579.625	668941.8125	244851.1719	49256.28125	224084.4063	266727.2813	88481.21094	53709.28906
PG 36:4	841916.125	72067.90625	141828.3125	268519.9375	114724.5234	43673.34766	41036.69141	29673.34766	94819.08594	126149.9766	283200.9688	147839.7344	359453.4688	212327.7656	31938.86719	216281.8125	174059.5313	44640.11328	42950.23047
PI 32:0	685107.75	212276.5	439709.4375	599026.4375	406933.0938	33009.72656	40372.66406	24800.87695	23340.11328	62147.14063	135952.2188	31546.30273	755511	494151.125	107153.9141	1068660	429558.7188	223622.7344	100384.7109
PI 32:1	265746.9375	193172.5156	536023.1875	558338.1875	396111.5	64600.39453	91866.98438	56505.41797	27698.86914	46487.77344	117314.9141	28705.30664	1034499.563	466327.4375	100837.6875	762140.125	512830.375	135393.5781	83940.61719
PI 33:1	84562.29688	29376.08594	118017.0703	129371.2031	74501.58594	8777.363281	11108.48535	7569.081055	23337.13867	52759.19922	46684.51172	8658.03418	163541.4219	92170.03125	22918.31641	224139.2656	86032.08594	35350.42188	15017.50488
PI 34:0	276020.625	111834.1484	155183.3125	195574.1094	150167.2656	37156.17969	43300.53906	33318.32031	36574.77344	103388.2891	79988.97656	33331.80078	303222.5	170928.2344	81405.24219	281244.9063	243488.7188	105191.1797	78651.03125
PI 34:1	5566336	6842686	16900000	16000000	11300000	2127176.75	3217211.75	1956586.75	589233.125	987049.1875	1928821.25	674732.5	28200000	14000000	3171370.5	16000000	14300000	3557466.75	2962315.75
PI 34:2	15500000	3978638.75	10400000	12800000	8846985	1135944	1538906.375	961825.25	1424385.375	3190523.5	7114692	2034513.375	15000000	10300000	2132090.75	17100000	8650051	3032388.5	1482069.75
PI 34:3	178793.8438	123225.1172	319086.6875	284173.125	203185.375	35886.91797	54410.4375	40613.90625	25977.99414	62020.94141	128745.4375	42281.02734	731500.1875	254796.9219	54035.35156	340782.625	239565.0625	70945.71875	57444.63281
PI 35:1	241161.3125	134393.8281	270980.5313	250004.8906	202467.8594	140497.9063	150024.75	97519.96094	78620.72656	68288.17969	258209.4531	117805.3359	384728.2188	219523.1094	123166.8125	310004.2188	354089.9063	118376.2656	103960
PI 36:2	33700000	13600000	25200000	23600000	19500000	4420454	6150236.5	3774484.25	4711198	9848073	18100000	5708461	36900000	21700000	7463188.5	25000000	22600000	7713747	6179641.5
PI 37:3	254467.1719	82020.3125	109147.2656	127066.3125	155043.8281	39125.41016	46403.79297	34865.66016	29026.42773	82333.28906	141128.3438	38128.48047	146310.0938	154400.7813	97023.75	170901.5781	176317.9844	105715.6719	62474.4375
PI 40:3	53260.71484	34395.5625	43379.94531	30124.33984	42991.98047	53864.21094	51476.76172	44041.12109	35732.8125	28694.48047	67981.85156	54066.39063	32012.89453	42716.66016	39560.56641	36702.48828	30956.41992	29793.99023	70694.82813
PI 40:7	90283.39063	72178.4375	128884.3203	207787.3906	161236.0781	34559.79297	37293.75391	26105.96484	17655.91797	28979.66602	69305.55469	21867.08984	185783.2969	183598.8125	76936.25781	257011.1719	161707.2188	71039.46094	34779.375
Proscillaridin A	70547.26563	64537.83984	145700.9531	169362.4688	140628.7188	704721.1875	636337.75	328598.2188	99325.89063	112277.7266	120039.3516	622063.0625	104624.1094	85002.04688	55730.19531	58743.25781	74793.16406	6675.475098	0
PS 19:0/0:0*	2195647.25	919547.8125	3684053.25	2898572.75	3864090.75	1063410.875	1255951.75	1066314.625	607632.125	831189.5	2439782	1765079.625	3153624.5	3419140	1326369.125	6571069	4088640.5	2245606	1137598
PS 20:0/0:0*	885427.6875	879369.6875	768241.75	857009.875	832175.8125	744977.75	768349	812999.6875	575281.25	801128.8125	970280.875	798788	952881.4375	914628.125	811817.4375	959094.875	945004.25	821429.8125	848685.25
PS 21:0/0:0*	49600000	38200000	173000000	108000000	140000000	43700000	54600000	46400000	11200000	13400000	44300000	23900000	146000000	117000000	45600000	184000000	117000000	67400000	48700000
PS 22:0/0:0*	120240.5078	29557.44336	135878.0469	134626.0156	136190.5	25282.61328	35540.66797	32978.85938	37229.3125	48234.64453	208237.4531	84947.89063	113471.5547	116465.7188	42358.1875	210203.5938	91359.24219	67745.34375	41197.79688
PS 30:1	162827.8594	64848.24609	87805.35156	122874.9922	89098.34375	13665.80273	17164.76758	11485.85742	23217.49609	48572.66797	47188.37109	20153.54688	73913.73438	101677.9141	42025.26563	117208.7266	63650.39453	25933.73242	13490.67676
PS 34:1	77787.47656	25217.45703	52001.11328	135325.7031	109282.4063	29835.61719	26896.12695	14383.03906	20815.62109	30086.875	50237.53516	21610.51563	287564.4688	164228.1875	36281.85156	179533.1875	106732.1328	92238.90625	20115.27539
PS 35:1	718995.4375	1269158.25	2650178.5	1745692.125	1778785.125	657484.0625	1029902.313	951290.3125	297566.125	471757.9375	838451.375	538438.3125	3976788.75	2060956.125	744738.5625	2394081.5	2144480.5	1069037.125	687539.9375
PS 36:1	1639681.625	720018.1875	1212035	1147295.25	1023299.438	486099.5	576809.4375	387791.4375	787610.9375	1650780.25	2140662	940483.875	1369032	967218.4375	488330.9375	1345354.375	1156805.375	604807.1875	432044
PS 37:2	7000876	13200000	18700000	18500000	15300000	6351549.5	8111217	5886551	2960122.5	4726731.5	7079673	4029301.25	24600000	17900000	7593876	19700000	19800000	9095816	6506440.5
PS 37:3	242053.625	515829.875	666094.75	796945.4375	743246.375	301821.375	339046.9688	251178.0469	102425.1484	147521.5	233758.5625	157302.8594	405736.1875	740016.5625	432296.3438	894019	761733.4375	576845.5625	390590.0938
PS P-30:1 or PS O-30:2	104650.7578	37089.13281	48597.14063	80126.125	47154.63281	7155.157715	10756.82617	6510.25293	15404.51074	72638.97656	82169.41406	14831.66895	38293.29297	56533.24219	26783.58789	74375.50781	36855.39063	15397.36914	9075.491211
Sapelin A	336381.5625	10082.02246	73233.4375	61531.97266	37907.21484	32735.23242	57274.07031	26406.89648	162330	174650.5781	537748.8125	229364.0625	122335.5938	86346.48438	30720.03711	57780.83203	52553.46484	90689.76563	34575.82813
Sphinganine-1-phosphocholine	133387.7188	0	0	0	0	0	0	0	4857.269531	35339.67188	106558.5703	145092.2813	0	0	0	0	0	0	0
Sphingosine 1-phosphate	68152.32813	74833.86719	119129.9922	211289.3438	153865.4219	34766.64453	41444.29688	21851.87305	22310.20898	66099.10938	93531.46094	42552.89063	180656.7031	173469.9063	89644.88281	233844.7344	125075.1641	163002.6719	56569.21094
Tetradecenoic acid	158858.3594	128381.3828	254912.6094	216107.7031	162393.6719	202410.5938	224054.9531	173156.4531	131295.9531	123098.8672	197173.8125	124393.375	252769.7969	183481.8281	166121.2969	196803.1406	265777.5	192368.6875	143093.5469
TG 12:0/12:0/12:0	13100000	6481642.5	8646247	9340252	7011138	5172411.5	4635865	4031354	16700000	14000000	20000000	14000000	13000000	8361146.5	4745590	9848033	6367652	4842878.5	6795859.5
TG 38:0	356754.6875	224702.2031	1321950.125	663142.25	397257.1563	179713.2656	71881.32031	108468.9609	278497.125	181237.375	782386.6875	81202.52344	783767.5	371995.4063	218847.9063	842488.75	538170.5	123812.0625	223648.6094
TG 38:1	1394024.25	389629	1233431.375	1932537	1403961.25	420926.9688	276697.625	183796.5469	649075.1875	750495.3125	1451388.875	487239.125	1301469.5	1395678.125	406000.2188	2375926.25	812353.25	491290.2188	823564.1875
Ubiquinol-6	18378.04883	61570.53906	136143.9844	107928.8203	128783.8672	38470.16016	41890.86328	18822.55273	0	0	0	0	117445.7266	141314.6719	87556.39063	183861.9688	132829.4531	77677.44531	57446.29688
Zeaxanthin	76229.13281	28528.0918	46494.43359	45587.26172	49399.30078	18767.72656	21896.56055	8761.057617	25673.00391	49748.91797	122684.0078	29248.69531	46013.76172	60942.39844	32756.56445	50382.93359	47797.45703	31142.01367	21219.0918
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate	12.42292259	978.5237393	5282298	C13892
ginsenoside Rh2	11.39025784	621.4380198	404133	0
isopentenyladenine-7-N-glucoside	8.044064623	364.1621637	25202675	0
Pristanoylglycine	8.887374585	354.3016655		0
(9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate	10.53310209	395.2210044	23724633	C15989
Tefluthrin	3.582244173	417.0492142	5281874	C10992
16-feruloyloxypalmitate	9.002882538	447.2756364		0
L-2-Hydroxyphytanate	9.022768597	327.2906529	6326763	C02982
Imperialine	9.440142992	428.3170462	167691	C10808
bafilomycin A1	5.859878857	621.4010695	5385089	0
Sphingosine-1-Phosphate (d17:1)	5.611511675	364.2262678		0
bisorganyltrisulfane	11.76766782	645.1314747		0
CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate	10.0799318	572.1130716		0
(25S)-5ß-spirostan-3ß-ol 3-O-ß-D- glucoside	4.807652092	577.3755418	52931436	C04716
CPA(18:0/0:0)	7.948080852	419.2571666	51040919	0
Catharanthine	9.456330413	335.1760988	363275	C09107
LPA(P-16:0e/0:0)	11.40800137	393.2414964	52929772	C15646
PA(18:2(9Z_12Z)/0:0)	5.961158505	433.2363419	50990923	C00416
Icosadienoic acid	12.01345522	307.2645151	6439848	C16525
Tetracosapentaenoic acid (24:5n-6)	12.51666412	357.2801379	445638	0
FA hydroxy(18:2)	5.756035563	311.2228796		0
4Z_7Z_10Z_13Z_16Z_19Z_22Z_25Z-octacosaoctaenoic acid	15.39529912	407.2958923	16061066	0
FA dimethyl(16:0)	12.51715515	283.264024	5280720	0
FA methyl(18:0)	13.44791371	297.2800927	168274	0
FA oxo(12:1)	8.731877735	211.1338452	65037	C16309
FA hydroxy(24:0)	12.50864626	381.337897	5312889	0
[FA methyl_hydroxy_oxo(18:0)]octadecenoate	6.313345947	341.23334	5282772	0
[FA hydroxy(18:1)] 12_13-dihydroxy-9Z-octadecenoic acid	9.29804102	313.2384195	5282793	C14829
FA oxo(14:2) cyclopentanebutanoic acid	4.452899245	239.1654378	5282787	0
FA dimethyl(20:3)	12.82389712	333.2801406	16061081	0
FA methyl(14:0)	9.967917435	241.2173268	5312332	C16665
FA oxo(9:0) oxo-nonanoic acid	9.506772642	171.1026164	52922074	0
[FA oxo(16:2)] cyclopentanehexanoic acid	4.771665187	267.196694	259793	0
9-chloro-10-hydroxy-octadecanoic acid	7.784444455	333.2203596	16061079	0
FA hydroxy(16:0)	3.809578143	287.2229927	5282766	0
(Z)-7-Octadecenyl 3-methylbutanoate	15.69841952	351.326992	6437033	0
FA oxo(16:0)	6.706003362	269.2120936	5282738	0
[FA dimethyl(13:0)] 2_5-dimethyl-2E-tridecenoic acid	9.17812936	239.2015058	5282674	0
[FA hydroxy(14:0)] 3_11-dihydroxy-tetradecanoic acid	3.190807133	259.1915334	5282657	0
[PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate	6.296032512	409.2364192	52926580	C00416
1_2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate	11.87589704	952.5083417		0
PI(20:3(8Z_11Z_14Z)/0:0)	6.065424627	621.305109	52927141	0
PA(18:3(6Z_9Z_12Z)/0:0)	3.686974437	431.2208597		0
[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	7.423689155	511.305157		0
[PA(20:4(5Z_8Z_11Z_14Z)/0:0)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	6.104465357	457.2366018		0
PC(21:0(CHO))	8.176004588	592.3627273	52926296	0
[PG (20:4)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	5.703135917	531.273251	52925139	0
PS(18:2(9Z_12Z)/0:0)	5.276188882	520.2687916	52926186	0
PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0)	5.411696478	568.2686777	52926279	0
[PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	6.197985827	522.284022	52929570	0
Cyanidin 3-(6-acetylgalactoside)	9.215207475	490.1120226	9547099	0
Cyanidin 3-O-(2''-O-galloyl-6''-O-alpha-rhamnopyranosyl-beta-galactopyranoside	13.49160997	746.1695786		0
Delphinidin 3_5-diglucoside-6''-O-4_ 6'''-O-1-cyclic-malyl diester	11.73745302	724.1482942	44256714	0
[PR] Ketomyxol/ 2'-Hydroxyflexixanthin	10.98703389	597.3939127	44256712	C15928
[PR] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha_17-diol	4.372084413	437.2914605	44256917	0
[PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G)	14.38991071	745.503985	16061238	0
[SP amino_trihydroxy_hydroxy_methyl_oxo(20:0)] 2S-amino-3R_4R_5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid	8.88919454	416.2657302	10569	0
6beta-acetoxy-24-methylcholestan-3beta_5alpha_22R_24-tetrol	15.15347995	507.3696513	38357082	0
[ST methy] 24-methylene-cholest-5-en-3beta-ol-3-sulfate	8.774738905	477.3052836	5283560	0
[ST hydroxy(2:0)] (5Z_7E)-(1R_2R_3R)-2-(5-hydroxypentoxy)-9_10-seco-5_7_10(19)-cholestatriene-1_3-diol	12.53098333	501.3958368	10883396	0
11beta_21-Dihydroxy-5beta-pregnane-3_20-dione	9.817619562	347.222523	126048	C05475
[ST hydroxy(4:0)] 1beta_3alpha_7alpha_12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid	9.033748347	423.2756523	24779661	0
(25S)-11alpha_20_26-trihydroxyecdysone	7.99702835	511.2916901	52931497	0
[ST (2:0/2:0/2:0)] (5Z_7E)-(3S)-26_26_26-trifluoro-27-nor-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol	8.689407262	439.28352	440696	0
[ST (3:0)] 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta_22alpha_26-triol	12.79275999	595.3862962	5283893	0
3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	13.86759829	931.4903392	65076	0
3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol	5.372352978	607.3860661	16755647	0
N-(2-hydroxy-octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine	12.53383334	647.4774499	52931471	0
N-(15Z-tetracosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine	21.22589627	741.5903101	52931469	0
13-Hydroxy-docosanoic acid	12.55817066	355.3219273	5282848	C03049
2-Oxo-octadecanoic acid	7.607042575	297.2434229	3014114	C00869
2-Oxophytanic acid	9.80640374	325.2748947	439657	C02117
Abietic acid	9.67343422	301.2173451	42608222	C06087
Arachidic acid	14.4143656	311.2958226	5282624	C06425
Astaxanthin	10.14292798	595.3787668	5281224	C08580
Bilirubin	6.47078155	583.2570112	25041237	C00486
Cholesterol sulfate	9.119015638	465.3046809	9547626	0
Decoside	8.143139322	545.2759706	441854	C08860
DG 40:10	14.15154724	659.4682134	56936432	0
DG 42:10	14.28015236	687.4987479	10851	0
DG 42:11	14.07223092	685.4840421	9543891	0
Docosapentaenoic acid	11.05012917	329.2486657	10467	0
Docosenoic acid	14.72801439	337.3115148	9543670	C08316
Eschscholtzxanthin	13.9534158	565.4047565	16061282	C08593
Heteratisine	10.40800046	390.2290546	73527	C08686
Hexacosanedioic acid	11.45084534	425.3642294	5282952	0
Hexadecadienoic acid	9.043967082	251.201555	10236635	0
Homophytanic acid	15.35240999	325.3112708	3080668	0
Juniperic acid	5.561031448	271.2279476	7058075	0
Lauric acid	7.38020223	199.1702298	3893	C02679
Linoleic acid	10.44050933	279.2327837	11203400	0
LPE 20:1	9.165163815	506.325321		0
Margaric acid	11.62753185	269.2487043	13338910	0
Mayolene-16	9.707737223	531.4425778	5282973	0
Myristic acid	9.219826277	227.2013051	11005	C06424
N-Oleoyl methionine	8.529104505	412.2890942	97783	0
N-Oleoyl taurine	6.438617045	388.2528637	5282835	0
Nonadecenoic acid	12.21776186	295.2643827	6437024	0
N-Palmitoyl methionine	7.903416675	386.2737512	5282923	0
N-Palmitoyl proline	8.044170033	352.285852	14504290	0
N-Palmitoyl taurine	5.911306698	362.2372096	486207	0
N-Stearoyl glutamine	7.578629408	411.3232939	21672	0
N-Stearoyl taurine	7.395292092	390.2688868	151842	0
Octadecadienoic acid	5.355852243	311.2229146	52921798	C04717
Octadecatetraenoic acid	8.840355783	275.2015879	125639	0
Octadecenoic acid	13.85794421	323.2958615	5282996	0
PA 18:1(9Z)/0:0*	6.855012945	435.2521512	5311263	C00416
PA O-30:0	10.56251218	605.4559002	52925321	0
PA P-31:0 or PA O-31:1	14.06509431	617.4558871	24779487	0
Palmitic acid	10.8361889	255.2328103	985	C00249
Palmitoleic acid	9.806944422	253.2173123	135369651	C08362
Palmitoyl glucuronide	6.309842223	417.2861219	161223	0
Papyriferic acid	9.753718262	603.3913489	441683	C08632
PC 9:0*	3.982143992	396.2162334	53480747	0
PC P-36:4 or PC O-36:5	15.27047409	764.5602403		0
PG 30:0	13.28931165	693.4720664	24779567	0
PG 31:1	13.28565043	705.4725393		0
PG 32:0	14.62143412	721.5038337	6419701	0
PG 36:2	15.86948621	773.5346188	52925407	0
PG 36:3	14.97783582	771.5183214	9547087	0
PG 36:4	14.63546709	769.5034074		0
PI 32:0	14.07728574	809.519733		0
PI 32:1	13.43256376	807.5042438	42607484	0
PI 33:1	14.0716921	821.5193942	52926281	0
PI 34:0	15.7257088	837.5495084		0
PI 34:1	14.73159124	835.5353468	42607498	0
PI 34:2	13.98853663	833.5199183	52929757	0
PI 34:3	13.28752922	831.5042988	52926484	0
PI 35:1	15.52773755	849.5498514	52925243	0
PI 36:2	15.34496913	861.5505222	52929567	0
PI 37:3	15.56258377	873.5496363	42607485	0
PI 40:3	15.75172919	915.59646		0
PI 40:7	14.65439247	907.5353478	52926293	0
Proscillaridin A	9.925478383	529.2812507	44260122	0
PS 19:0/0:0*	6.118637887	538.3155664		0
PS 20:0/0:0*	6.812210032	552.3313186	52926470	0
PS 21:0/0:0*	7.634573758	566.3467348	23557187	0
PS 22:0/0:0*	8.444420458	580.3617069	52926294	0
PS 30:1	14.68673877	704.4517956		0
PS 34:1	14.84070753	760.5147804		0
PS 35:1	15.202105	774.5301314	52925406	0
PS 36:1	15.98228177	788.5455081	9543945	0
PS 37:2	15.87700793	800.5454501	59720717	0
PS 37:3	15.42971949	798.5298463		0
PS P-30:1 or PS O-30:2	14.7173925	688.4572303	52926280	0
Sapelin A	11.41396464	473.3641288	441684	C08634
Sphinganine-1-phosphocholine	15.80866051	466.353979	11750429	0
Sphingosine 1-phosphate	6.447907487	378.2414789	5281237	C06124
Tetradecenoic acid	8.333191095	225.1859669	10465	0
TG 12:0/12:0/12:0	10.67498136	637.5420187	9543951	C00422
TG 38:0	11.3284206	665.5730652	15384561	0
TG 38:1	10.96141454	663.5576173	91865737	0
Ubiquinol-6	14.00849143	591.4409379	9547284	0
Zeaxanthin	14.14939415	567.4201748	5280899	C06098
METABOLITES_END
#END