#METABOLOMICS WORKBENCH XiaoyangSu_20230818_124921 DATATRACK_ID:4228 STUDY_ID:ST002824 ANALYSIS_ID:AN004607
VERSION                          	1
CREATED_ON                       	08-23-2023
#PROJECT
PR:PROJECT_TITLE                 	Leukemia inhibitory factor suppresses hepatic de novo lipogenesis and induces
PR:PROJECT_TITLE                 	cachexia
PR:PROJECT_SUMMARY               	We performed metabolomic analysis to measure polar and lipid metabolites in the
PR:PROJECT_SUMMARY               	serum from TgLC and TgL mice with Tamoxifen (TAM) injection. We compared the
PR:PROJECT_SUMMARY               	levels of lipid metabolites in the liver from TgLC and TgL mice with TAM
PR:PROJECT_SUMMARY               	injection. The lipid metabolites levels in the liver from Balb/c mice bearing
PR:PROJECT_SUMMARY               	C26 or C26-LIF KO tumors were also measured. Mice under both fed and fasted
PR:PROJECT_SUMMARY               	conditions were included. To investigate whether fenofibrate can restore hepatic
PR:PROJECT_SUMMARY               	lipid homeostasis, TgLC mice were fed with a regular chow or fenofibrate diet.
PR:PROJECT_SUMMARY               	Lipid metabolites in liver tissues were analyzed after TAM injection. A similar
PR:PROJECT_SUMMARY               	effect of fenofibrate on lipid metabolites was observed in C26 tumor-bearing
PR:PROJECT_SUMMARY               	mice.
PR:INSTITUTE                     	Rutgers University
PR:DEPARTMENT                    	Department of Radiation Oncology
PR:LAST_NAME                     	Hu
PR:FIRST_NAME                    	Wenwei
PR:ADDRESS                       	195 Little Albany St, New Brunswick, NJ 08901
PR:EMAIL                         	wh221@cinj.rutgers.edu
PR:PHONE                         	7322356169
PR:DOI                           	http://dx.doi.org/10.21228/M8FB1R
#STUDY
ST:STUDY_TITLE                   	Leukemia inhibitory factor suppresses hepatic de novo lipogenesis and induces
ST:STUDY_TITLE                   	cachexia
ST:STUDY_SUMMARY                 	We performed metabolomic analysis to measure polar and lipid metabolites in the
ST:STUDY_SUMMARY                 	serum from TgLC and TgL mice with Tamoxifen (TAM) injection. Mice under both fed
ST:STUDY_SUMMARY                 	and fasted conditions were included.
ST:INSTITUTE                     	Rutgers University
ST:LAST_NAME                     	Hu
ST:FIRST_NAME                    	Wenwei
ST:ADDRESS                       	195 Little Albany St, New Brunswick, NJ 08901
ST:EMAIL                         	wh221@cinj.rutgers.edu
ST:PHONE                         	7322356169
ST:SUBMIT_DATE                   	2023-08-18
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_S_1F	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=TgLIF_S_1F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_S_1M	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=TgLIF_S_1M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_S_2F	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=TgLIF_S_2F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_S_2M	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=TgLIF_S_2M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-S_1m	Genotype:TgLC | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-S_1m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-S_2f	Genotype:TgLC | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-S_2f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-S_2m	Genotype:TgLC | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-S_2m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-S_3m	Genotype:TgLC | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-S_3m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_F_1F	Genotype:TgLC | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=TgLIF_F_1F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_F_1M	Genotype:TgLC | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=TgLIF_F_1M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_F_2F	Genotype:TgLC | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=TgLIF_F_2F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TgLIF_F_2M	Genotype:TgLC | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=TgLIF_F_2M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-F_1f	Genotype:TgLC | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-F_1f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-F_1m	Genotype:TgLC | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-F_1m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-F_2f	Genotype:TgLC | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-F_2f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_Tglif-F_2m	Genotype:TgLC | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_Tglif-F_2m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_S_1F	Genotype:TgL | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=WT_S_1F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_S_1M	Genotype:TgL | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=WT_S_1M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_S_2F	Genotype:TgL | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=WT_S_2F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_S_2M	Genotype:TgL | Condition:Fasted | Metabolites:lipid	RAW_FILE_NAME=WT_S_2M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-S_1f	Genotype:TgL | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_WT-S_1f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-S_2f	Genotype:TgL | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_WT-S_2f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-S_3f	Genotype:TgL | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_WT-S_3f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-S_3m	Genotype:TgL | Condition:Fasted | Metabolites:polar	RAW_FILE_NAME=Serum_WT-S_3m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_F_1F	Genotype:TgL | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=WT_F_1F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_F_1M	Genotype:TgL | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=WT_F_1M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_F_2F	Genotype:TgL | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=WT_F_2F.mzXML
SUBJECT_SAMPLE_FACTORS           	-	WT_F_2M	Genotype:TgL | Condition:Fed | Metabolites:lipid	RAW_FILE_NAME=WT_F_2M.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-F_1f	Genotype:TgL | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_WT-F_1f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-F_1m	Genotype:TgL | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_WT-F_1m.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-F_2f	Genotype:TgL | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_WT-F_2f.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Serum_WT-F_2m	Genotype:TgL | Condition:Fed | Metabolites:polar	RAW_FILE_NAME=Serum_WT-F_2m.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood was collected and centrifuged at 9000 rpm for 10 minutes. The
CO:COLLECTION_SUMMARY            	supernatant is serum. Serum was then stored at -80 °C.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	TgL and TgLC mice were injected with Tamoxifen under the fed and fasted
TR:TREATMENT_SUMMARY             	conditions.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For lipidomic metabolites extraction, 10 μL serum were mixed with 75 μL
SP:SAMPLEPREP_SUMMARY            	methanol and 250 μL Methyl tert-butyl ether (MTBE). After shaking for 6 minutes
SP:SAMPLEPREP_SUMMARY            	at 4 °C, 62 μL H2O was added and followed by centrifugation for 2 minutes.
SP:SAMPLEPREP_SUMMARY            	Supernatants were dried down for further analysis. Polar metabolites were
SP:SAMPLEPREP_SUMMARY            	extracted from serum using the extraction buffer containing methanol:
SP:SAMPLEPREP_SUMMARY            	acetonitrile: H2O (40:40:20).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Lipidomics method
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um)
CH:COLUMN_TEMPERATURE            	55C
CH:FLOW_GRADIENT                 	0 min, 25% B; 2 min, 25% B; 5.5 min, 65% B; 12.5 min, 100% B; 19.5 min, 100% B;
CH:FLOW_GRADIENT                 	20.0 min, 25% B; 30 min, 25% B
CH:FLOW_RATE                     	0.2mL/min
CH:SOLVENT_A                     	90% water/10% methanol; 34.2 mM acetic acid; 1 mM ammonium acetate
CH:SOLVENT_B                     	75% isopropanol/25% methanol; 34.2 mM acetic acid; 1 mM ammonium acetate
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ACQUISITION_PARAMETERS_FILE   	LCMS_Neg_30min_55C_LongElution
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Negative Ionization mode
MS:ION_MODE                      	NEGATIVE
MS:CAPILLARY_TEMPERATURE         	300
MS:ION_SOURCE_TEMPERATURE        	360
MS:SPRAY_VOLTAGE                 	2700
MS:AUTOMATIC_GAIN_CONTROL        	3000000
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Ion counts
MS_METABOLITE_DATA_START
Samples	TgLIF_S_1F	TgLIF_S_1M	TgLIF_S_2F	TgLIF_S_2M	TgLIF_F_1F	TgLIF_F_1M	TgLIF_F_2F	TgLIF_F_2M	WT_S_1F	WT_S_1M	WT_S_2F	WT_S_2M	WT_F_1F	WT_F_1M	WT_F_2F	WT_F_2M
Factors	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	Genotype:TgLC | Condition:Fasted | Metabolites:lipid	Genotype:TgLC | Condition:Fed | Metabolites:lipid	Genotype:TgLC | Condition:Fed | Metabolites:lipid	Genotype:TgLC | Condition:Fed | Metabolites:lipid	Genotype:TgLC | Condition:Fed | Metabolites:lipid	Genotype:TgL | Condition:Fasted | Metabolites:lipid	Genotype:TgL | Condition:Fasted | Metabolites:lipid	Genotype:TgL | Condition:Fasted | Metabolites:lipid	Genotype:TgL | Condition:Fasted | Metabolites:lipid	Genotype:TgL | Condition:Fed | Metabolites:lipid	Genotype:TgL | Condition:Fed | Metabolites:lipid	Genotype:TgL | Condition:Fed | Metabolites:lipid	Genotype:TgL | Condition:Fed | Metabolites:lipid	
C14_2	188769.7300	191580.9800	312588.0000	271015.9400	185436.8100	101086.1300	141559.5600	138740.1100	290049.4700	375933.5000	423582.1200	608278.7500	146695.8600	196784.0200	99644.8800	135764.0200
C16_1	2661613.5000	3443328.7500	4175770.0000	3887036.7500	4978758.5000	1675857.3800	3686167.7500	2431880.2500	4514733.5000	3110395.7500	6491606.0000	6784787.5000	3344219.0000	1239752.0000	2478557.7500	2219216.5000
C16_2	173647.8000	237734.6100	298392.1600	318197.0900	275890.7200	184532.3800	172263.4200	182249.0800	220280.3600	245635.3300	399701.3400	342193.3400	190718.1400	93990.4500	171046.1700	110473.0400
C18_1	31560646.0000	57317012.0000	42980876.0000	54973472.0000	49793292.0000	30870960.0000	32759126.0000	29840528.0000	55752564.0000	45413152.0000	76282880.0000	64294932.0000	37419672.0000	18664240.0000	35141640.0000	24264774.0000
C18_2	27403114.0000	43490452.0000	34187740.0000	40787740.0000	42586260.0000	30223010.0000	26099090.0000	28641594.0000	50785612.0000	44183732.0000	65146912.0000	62428556.0000	35980964.0000	13969528.0000	33611544.0000	20874730.0000
C18_3	1663183.1200	1687854.8800	1791034.6200	1613417.3800	3543654.2500	1779029.3800	1838181.6200	1896237.0000	2899566.0000	2175491.5000	4445802.0000	3756243.2500	2857076.7500	1246060.5000	3165878.7500	1736980.5000
C18_4	78481.8400	83269.6800	100804.0900	81169.4100	175593.9500	109841.5400	102221.7500	133286.3100	113954.7600	101834.5700	226499.8900	198051.6100	168997.0600	102350.5500	199416.3800	121912.2400
C20_1	1085574.1200	3083264.0000	1140597.2500	1943098.1200	1328231.3800	1473486.5000	845232.0000	978544.8100	1766708.5000	1778819.0000	2252802.7500	3084974.0000	1351305.3800	784809.6900	1128705.6200	836512.8100
C20_2	676033.5000	1085439.3800	964206.5000	943854.2500	1066767.6200	582520.0600	566351.5000	651521.1900	1205207.5000	871333.8100	1399882.6200	1290421.8800	807134.3100	355649.4100	811777.9400	435428.4100
C20_3	510115.5000	571331.8800	555062.5600	438759.4100	583885.8100	219901.6100	458310.4100	433886.7800	786916.5000	580551.2500	1223232.2500	1124229.1200	462321.2500	355769.6600	489549.6600	308352.5900
C20_4	3264680.7500	4894199.5000	5146153.5000	4114933.2500	5243377.5000	2157047.2500	3579624.0000	4084719.0000	4385096.0000	4653544.5000	7688089.5000	6858854.5000	2468297.0000	1864293.6200	3360357.7500	2622148.2500
C20_5	659959.5000	752279.0000	935789.8100	684919.6900	1087034.0000	389858.8400	731413.1900	1157223.5000	825192.6900	777034.0000	1545296.5000	1066334.6200	769009.6900	500446.0300	1122394.0000	662773.1900
C22_2	38349.9900	107374.5200	85958.9500	108119.1500	83603.5500	64125.8900	47864.0700	61392.8900	76529.5500	74051.5700	75713.6900	117128.1000	53597.4100	26133.5300	46836.9800	22084.0000
C22_4	537143.8800	667606.6900	845110.1900	521276.2500	760957.2500	287372.0600	483397.5900	517902.6600	708886.2500	631146.2500	1001861.0000	728317.6900	447541.4700	257023.9400	415794.1600	269561.8800
C22_5	985362.6900	925238.8100	1280348.0000	1000946.3100	1281605.3800	364049.4100	759426.0000	1116116.3800	1300531.8800	1211932.3800	1894272.3800	1674252.8800	722336.4400	409976.2200	774069.0000	425856.0900
C22_6	7661294.5000	8449963.0000	11573336.0000	8823164.0000	9752056.0000	4973534.5000	5728808.0000	7884814.5000	9497256.0000	9302415.0000	14967420.0000	13150320.0000	4798598.0000	2003359.0000	4452727.5000	2813064.0000
C24_5	113869.8400	101486.0100	112907.0000	105873.9900	184653.7500	60641.0000	96088.0200	166480.3000	139002.4800	119799.7400	107177.8100	157827.4100	62826.0700	35885.9900	69676.6100	57463.6900
C24_6	149270.4200	209126.4800	165543.0500	195240.9800	182318.8900	92738.4800	127006.3100	156665.7500	194356.8300	168821.6100	216377.4400	218551.8900	129633.7900	82232.1800	132130.5800	76510.3000
PG(33_1-d7)	5433874.0000	7417466.0000	8843510.0000	7944634.5000	9888420.0000	9272479.0000	8060072.0000	8744568.0000	8060756.0000	7941115.5000	9793815.0000	8409134.0000	7048488.5000	7940396.5000	6794074.5000	6245804.5000
PG(36_0)	152814.9200	382847.2500	180188.3000	194325.4200	676831.8100	581863.2500	336207.5900	593397.8100	329268.4700	185389.5500	311603.9100	220003.1700	472057.9100	593021.8100	648337.1900	717447.7500
PG(36_1)	255230.8800	502901.6200	204591.3000	343956.9700	530209.2500	491151.5900	426530.6200	614865.8100	491968.9700	356299.3800	342740.9700	509351.2200	608468.1200	764225.5000	746380.9400	851045.6900
PG(36_2)	22693.5200	38467.0400	37919.1400	39711.3600	44337.9500	53805.3800	19647.4200	55913.9700	44404.6100	43542.4400	39426.0200	43758.3100	74300.5200	73350.6300	83827.5100	55153.6200
PG(38_0)	84259.5900	169484.8400	122650.1200	112816.1500	314841.4100	252784.8600	257451.2000	371126.7500	112823.9300	72741.6600	67612.1900	75171.4100	248994.5500	324011.1600	372960.3400	226316.5200
PG(38_1)	92995.1200	137341.1200	79213.1200	96901.5900	220328.2500	132477.8300	140799.6100	207517.4800	150923.7000	109980.6600	81659.7600	123387.8200	231713.3300	209558.3100	217201.8600	247593.2700
PG(38_2)	7715.3300	14058.3200	7274.4500	7504.4800	28193.7200	21401.0300	31684.0300	29935.1700	14659.4100	5782.6100	7515.5300	6762.1700	28226.0100	27003.7200	27679.0800	19459.1200
PI(33_1-d7)	995241.6900	1214282.8800	1482384.0000	1535137.6200	1344615.7500	1418064.8800	1328991.1200	1477501.6200	1250357.0000	1293321.0000	1321020.5000	1599076.0000	1136542.3800	1333703.3800	1213541.0000	1153528.1200
PI(34_1)	31211.3700	59479.3900	30745.8900	20835.3200	227050.8300	75317.5700	157941.6400	159022.5800	25853.6300	46322.2400	40474.3600	74284.9400	171502.0200	252154.1700	206304.8600	174392.1200
PI(34_2)	129703.5000	450446.3400	253381.6200	164282.1900	915365.0600	474932.5000	585194.8800	631681.7500	245025.4800	207530.0000	196711.8100	361126.1600	556880.3100	866642.5000	720922.2500	627829.0600
PI(36_0)	3442478.0000	4458669.5000	4604258.5000	6291510.5000	4071131.7500	4270903.5000	3675097.2500	6940812.5000	4287503.0000	3064340.0000	4158755.0000	5075440.5000	2180691.0000	2273867.2500	2058347.3800	2827518.2500
PI(36_1)	64186.0300	108727.8400	63605.7000	72468.1100	317474.0600	139997.4400	181063.3800	165842.8400	81920.5200	105458.0200	79638.6300	124345.6500	228521.2000	270951.7200	317644.7200	301354.6200
PI(36_2)	508130.5300	913725.6900	532263.3100	472030.0000	2493931.2500	1206499.6200	1471364.1200	1320752.1200	569987.4400	525068.5600	520521.4700	652302.6200	1536568.6200	2219910.2500	1682987.0000	1424771.0000
PI(36_3)	25766.3800	120630.1200	27255.0900	32215.3100	342619.9100	228055.1900	180691.2000	130027.7000	79738.4500	44381.3500	29315.0400	104486.6000	211386.9800	262850.9100	342606.6600	222178.8000
PI(36_4)	1276656.7500	1841955.5000	1598286.1200	1557298.6200	1680721.5000	1028492.3100	1605375.3800	2821292.2500	1107707.8800	1281559.7500	1071232.6200	1700061.5000	896331.8100	1606618.1200	930606.1900	1228207.8800
PI(36_5)	23516.6300	32560.8600	43015.4200	47058.7300	73472.9000	30729.6600	43482.5600	110831.6800	19326.8500	15647.4800	21106.1400	16252.0800	31652.4000	76791.1300	42841.9400	52149.4800
PI(38_0)	2757026.2500	4451094.5000	3765374.7500	5020445.5000	3919643.0000	4050233.0000	3052803.2500	5377006.5000	2360412.0000	1719290.0000	2209655.2500	2888200.7500	792419.8100	1261937.3800	1426227.6200	1315627.5000
PI(38_1)	153917.9500	240125.8900	186514.7000	277074.1600	184304.6200	154957.3600	149310.4200	252223.1700	181739.7000	128377.7100	203505.5600	264631.5600	102628.9000	120948.3800	90555.8800	176580.5600
PI(38_2)	87111.9000	129628.6500	71666.8700	135047.4500	110879.0000	117700.1200	89485.7400	156025.2300	77041.9600	88462.5500	86454.2600	126753.9000	74480.3000	95766.0000	69616.3500	115895.7900
PI(38_3)		55539.9500	31069.2700	19739.5100	258152.4800	77061.9800	26736.5400	50015.1600	62869.1900	46306.9100	28181.6200	97671.2800	99568.9600	258266.9800	215871.8300	76102.1500
PI(38_4)	11476584.0000	15918464.0000	15128865.0000	13573837.0000	17857558.0000	10569655.0000	16094629.0000	22541682.0000	16172901.0000	15157464.0000	13075976.0000	21101566.0000	9400243.0000	12401957.0000	8884159.0000	10152007.0000
PI(38_5)	477256.5900	858570.6900	806141.2500	851322.4400	653789.2500	509331.1600	557064.1900	1228496.3800	441957.6600	410401.1200	330863.0300	611025.8100	371631.4100	435293.6600	308138.8100	494882.0000
PI(38_6)	31348.1900	79984.8800	50215.5000	51528.0500	108559.2000	40737.8600	64159.8100	105566.1600	38437.6500	14994.5200	28474.3000	60234.9500	62441.3600	101232.3500	69588.8500	84568.3400
PI(40_6)	90698.3800	158649.2300	159403.0600	109185.6500	419069.0000	276452.3400	308238.5900	399999.1200	84373.5600	80977.9500	46540.0400	120313.4300	156134.7000	212056.1200	192753.4800	170628.3300
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
C14_2								223.169815	
C16_1								253.216782	
C16_2								251.201065	
C18_1								281.247742	
C18_2								279.232208	
C18_3								277.216614	
C18_4								275.200928	
C20_1								309.279083	
C20_2								307.263367	
C20_3								305.247711	
C20_4								303.23288	
C20_5								301.216614	
C22_2								335.294586	
C22_4								331.264404	
C22_5								329.248352	
C22_6								327.232056	
C24_5								357.279083	
C24_6								355.263214	
PG(33_1-d7)								740.544861	
PG(36_0)								777.563782	
PG(36_1)								775.547791	
PG(36_2)								773.531982	
PG(38_0)								805.594849	
PG(38_1)								803.578918	
PG(38_2)								801.563232	
PI(33_1-d7)								828.561584	
PI(34_1)								835.53241	
PI(34_2)								833.517578	
PI(36_0)								865.5802	
PI(36_1)								863.565857	
PI(36_2)								861.550415	
PI(36_3)								859.534058	
PI(36_4)								857.518982	
PI(36_5)								855.503296	
PI(38_0)								893.610657	
PI(38_1)								891.59552	
PI(38_2)								889.579712	
PI(38_3)								887.563965	
PI(38_4)								885.550232	
PI(38_5)								883.534119	
PI(38_6)								881.518799	
PI(40_6)								909.549683	
METABOLITES_END
#END