#METABOLOMICS WORKBENCH amitch_20160113_9922291_mwtab.txt DATATRACK_ID:480 kenanazam_20160114_115739 STUDY_ID:ST000310 ANALYSIS_ID:AN000491 PROJECT_ID:PR000249
VERSION             	1
CREATED_ON             	January 14, 2016, 11:57 am
#PROJECT
PR:PROJECT_TITLE                 	Lupus lipidomics
PR:PROJECT_SUMMARY               	The purpose of this study was to compare the metabolic and lipidomic profile of
PR:PROJECT_SUMMARY               	plasma from 3 month old lupus-prone (TC) and control (B6) mice.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Pathology, Immunology & Laboratory Medicine
PR:LABORATORY                    	Laurence M. Morel Laboratory
PR:LAST_NAME                     	Morel
PR:FIRST_NAME                    	Laurence
PR:ADDRESS                       	College of Medicine 1395 Center Drive, D6-18 Gainesville, FL 32610-0275
PR:EMAIL                         	morel@ufl.edu
PR:PHONE                         	352-392-3790
#STUDY
ST:STUDY_TITLE                   	TC and B6 untreated plasma in lupus-prone mice lipidomics (part-II)
ST:STUDY_TYPE                    	untreated
ST:STUDY_SUMMARY                 	compare plasma samples from 3 month old lupus-prone (TC) and control (B6) mice
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LABORATORY                    	Laurence M. Morel Laboratory
ST:LAST_NAME                     	Morel
ST:FIRST_NAME                    	Laurence
ST:ADDRESS                       	College of Medicine 1395 Center Drive, D6-18 Gainesville, FL 32610-0275
ST:EMAIL                         	morel@ufl.edu
ST:PHONE                         	352-392-3790
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	17
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	[C57BL-6J (B6)]/[B6.Sle1.Sle2.Sle3 (TC)]
SU:AGE_OR_AGE_RANGE              	99 days/93-99 days
SU:GENDER                        	female
SU:ANIMAL_ANIMAL_SUPPLIER        	in house/in house
SU:ANIMAL_HOUSING                	SPF/SPF
SU:ANIMAL_LIGHT_CYCLE            	standard|standard
SU:ANIMAL_FEED                   	standard|standard
SU:ANIMAL_WATER                  	standard|standard
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	B6_F1	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F1_2	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F2	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F3	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F3_2	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F4	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F4_2	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F5	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	B6_F5_2	Strain:C57BL/6J | Treatment:control	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3646	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3646_2	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3649	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3649_2	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3651	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3651_2	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3668	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
SUBJECT_SAMPLE_FACTORS           	-	TC_f3668_2	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	
#COLLECTION
CO:COLLECTION_SUMMARY            	None
CO:COLLECTION_PROTOCOL_ID        	IACUC 201308189
CO:SAMPLE_TYPE                   	blood
CO:COLLECTION_METHOD             	heart puncture
CO:COLLECTION_TIME               	terminal
CO:STORAGE_CONDITIONS            	-20C
CO:COLLECTION_VIALS              	heparinized tubes
CO:BLOOD_SERUM_OR_PLASMA         	plasma
#TREATMENT
TR:TREATMENT_SUMMARY             	no treatement (controls for KD diet study)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	None
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Lipidomics_LCMSProtocol.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	None
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:METHODS_FILENAME              	Lipidomics_LCMSProtocol.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Metabolomics_LCMSProtocol_plasma.pdf
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	HESI Negative Peak Area
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak Area
MS_METABOLITE_DATA_START
Samples	TC_f3646	TC_f3646_2	TC_f3649	TC_f3649_2	TC_f3651	TC_f3651_2	TC_f3668	TC_f3668_2	B6_F1	B6_F1_2	B6_F2	B6_F3	B6_F3_2	B6_F4	B6_F4_2	B6_F5
Factors	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control	Strain:C57BL/6J | Treatment:control
(+)-Blennin D	58300.00	252000.00	318000.00	1260000.00	209000.00	155000.00	300000.00	306000.00	1820000.00	155000.00	1260000.00	210000.00	6470.00	77800.00	1090000.00	273000.00
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine	2920000.00	2790000.00	3240000.00	3200000.00	2950000.00	3080000.00	6510000.00	5180000.00	2120000.00	2170000.00	1870000.00	2650000.00	3800000.00	2710000.00	2660000.00	3860000.00
(3'-sulfo)Galbeta-Cer(d18:1/22:0(2OH))	316000.00	292000.00	278000.00	270000.00	251000.00	260000.00	511000.00	433000.00	192000.00	195000.00	142000.00	172000.00	233000.00	305000.00	293000.00	202000.00
1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol	2060000.00	2060000.00	1710000.00	1750000.00	2120000.00	2180000.00	2580000.00	2530000.00	3040000.00	3150000.00	2870000.00	1750000.00	2180000.00	2650000.00	2660000.00	2520000.00
1,035.5586									71900.00							
1,035.6697	888000.00	818000.00	1130000.00	1060000.00	910000.00	1030000.00	70500.00	43400.00	536000.00	507000.00	450000.00	896000.00	1530000.00	831000.00	784000.00	1500000.00
1,037.5698														28200.00		
1,051.5657	78400.00	108000.00	18600.00						480000.00	28100000.00	422000.00	417000.00	450000.00	38200000.00	32700000.00	
1,052.5688	26100.00	38400.00							16900000.00	15900000.00	15400000.00	212000.00	248000.00	383000.00	3130000.00	
1,053.5586										139000.00						
1,083.6610	1070000.00	990000.00	1040000.00	1010000.00	896000.00	938000.00	1470000.00	1010000.00	638000.00	638000.00	797000.00	1280000.00	36400.00	703000.00	638000.00	965000.00
1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine	1490000.00	1610000.00	54600.00	54900.00	1840000.00	2000000.00	1130000.00	1090000.00	55500.00	55100.00	93200.00	2260000.00	147000.00	2070000.00	1590000.00	2050000.00
12-hydroxy-5Z,8Z,10Z,14Z-Eicosatetraenoic acid	1900000.00	1820000.00	347000.00	346000.00	302000.00	316000.00	406000.00	371000.00	407000.00	414000.00	1780000.00	557000.00	1070000.00	450000.00	408000.00	1930000.00
16-methyl-6Z,9Z-heptadecadienoic acid	52900.00	51000.00	80600.00	81800.00	69900.00	70400.00	83300.00	73900.00	283000.00	289000.00	268000.00	1940000.00	2850000.00	245000.00	230000.00	2790000.00
17:0 Cholesteryl ester	175000.00	163000.00	145000.00	149000.00	187000.00	193000.00	264000.00	240000.00	302000.00	303000.00	277000.00	121000.00	180000.00	251000.00	242000.00	225000.00
18-methyl-5Z,8Z,11Z,14Z-nonadecatetraenoic acid	1550000.00	1550000.00	2310000.00	2530000.00	2570000.00	2470000.00	96500.00	86900.00	820000.00	851000.00	827000.00	1650000.00	2690000.00	912000.00	887000.00	68100.00
1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2	613000.00	626000.00	56600.00	55300.00	3150000.00	54400.00	84400.00	75600.00	2250000.00	2280000.00	84800.00	277000.00	499000.00	2540000.00	2360000.00	899000.00
2-methyl-16-heptadecenoic acid	2330000.00	2350000.00	56600.00	57200.00	47900.00	49800.00	43300.00	39900.00	122000.00	126000.00	145000.00	1260000.00	1950000.00	95600.00	98600.00	1980000.00
38:5(23Z,26Z,29Z,32Z,35Z)	1800000.00	1690000.00	1410000.00	1390000.00	1630000.00	1710000.00	41900.00	2170000.00	45200.00	47100.00	2180000.00	1030000.00	1620000.00	39100.00	2360000.00	1660000.00
4,7,10,13,16,19-Docosahexaynoic acid	752000.00	705000.00	727000.00	616000.00	563000.00	591000.00	916000.00	753000.00	2960000.00	3260000.00	2420000.00	218000.00	337000.00	2790000.00	37700.00	490000.00
5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside	1270000.00	1250000.00	1050000.00	953000.00	755000.00	810000.00	879000.00	839000.00	32000.00	38900.00	1510000.00	1420000.00	2570000.00	33200.00	2040000.00	1030000.00
6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid	327000.00	314000.00	58700.00	74000.00	45100.00	119000.00	36400.00	11800.00	73000.00	79300.00	41800.00	36700.00	124000.00	1680000.00	1570000.00	51900.00
8-methoxy-13-hydroxy-9,11-octadecadienoic acid	894000.00	982000.00	1420000.00	1410000.00	1210000.00	1230000.00	1420000.00	1180000.00	77500.00	74300.00	72200.00	634000.00	793000.00	66100.00	57100.00	740000.00
9-deoxy-9-methylene-PGE2	131000.00	115000.00	197000.00	195000.00	204000.00	206000.00	501000.00	420000.00	70800.00	66900.00	70200.00	139000.00	211000.00	83000.00	73800.00	331000.00
Antiarone J											49900.00					
Artonol C	141000.00	139000.00	193000.00	187000.00	161000.00	168000.00	1300000.00	1240000.00	2650000.00	2790000.00	1460000.00	92700.00	153000.00	3090000.00	2980000.00	1830000.00
cholesterol sulfate	133000.00	124000.00	137000.00	136000.00	117000.00	120000.00	205000.00	159000.00	86100.00	84000.00	88200.00	85400.00	120000.00	128000.00	119000.00	98600.00
Cholic acid	1580000.00	1510000.00	519000.00	477000.00	523000.00	543000.00	607000.00	460000.00	648000.00	695000.00	473000.00	1490000.00	40300.00	487000.00	477000.00	613000.00
Cucurbitacin J	118000.00	92500.00	97700.00	81200.00	32300.00	32300.00			6280000.00	6780000.00	232000.00	247000.00	212000.00	10700000.00	8640000.00	
DGTS(16:0/18:2(9Z,12Z))	1550000.00	1490000.00	2080000.00	2030000.00	1820000.00	1850000.00	1590000.00	1510000.00	2470000.00	2510000.00	111000.00	984000.00	1430000.00	3390000.00	3480000.00	1160000.00
DHA	1730000.00	1770000.00	1840000.00	2040000.00	1910000.00	2020000.00	72900.00	69700.00	247000.00	262000.00	275000.00	1240000.00	1970000.00	242000.00	255000.00	2850000.00
Glycocholic Acid	268000.00	247000.00	257000.00	192000.00	63400.00	79400.00			13500000.00	258000.00	128000.00	579000.00	937000.00	234000.00	197000.00	11600.00
L-Olivosyl-oleandolide	36000000.00	16500000.00	17800000.00	25800000.00	177000.00	3420000.00	672000.00	510000.00	87500000.00	465000000.00	80000000.00	54500000.00	64700000.00	346000000.00	172000000.00	26300.00
PA(20:0/22:4(7Z,10Z,13Z,16Z))	55200.00	54500.00	114000.00	108000.00	81500.00	4990000.00	81900.00	72500.00	108000.00	112000.00	145000.00	2170000.00	2900000.00	116000.00	116000.00	2440000.00
PA(22:0/22:4(7Z,10Z,13Z,16Z))	1570000.00	1470000.00	1670000.00	26500.00	1370000.00	1400000.00	1650000.00	1440000.00	1780000.00	1890000.00	1500000.00	770000.00	1070000.00	1950000.00	1910000.00	18300.00
PA(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))	28800000.00	28400000.00	31600000.00	30900000.00	25700000.00	27300000.00	30900000.00	27500000.00	33700000.00	34800000.00	27100000.00	14400000.00	20000000.00	35600000.00	600000.00	21200000.00
Palmitic acid	1630000.00	1330000.00	2360000.00	2170000.00	2060000.00	2060000.00	1980000.00	1690000.00	47700.00	49000.00	70100.00	1180000.00	1810000.00	41700.00	2450000.00	1640000.00
PC(10:0/21:0)	234000.00	225000.00	258000.00	251000.00	193000.00	201000.00	355000.00	292000.00	159000.00	159000.00	225000.00	157000.00	240000.00	231000.00	223000.00	234000.00
PC(13:0/0:0)_1	2430000.00	2630000.00	53300.00	2720000.00	1980000.00	2100000.00	66500.00	2690000.00	53000.00	53700.00	60400.00	2330000.00	72000.00	58000.00	2900000.00	2990000.00
PC(13:0/0:0)_2	108000.00	98100.00	33300.00	27200.00	37900.00	26900.00	57800.00	46300.00	1680000.00	1760000.00	985000.00	58800.00	83200.00	18300.00	1000000.00	135000.00
PC(13:0/18:2(9Z,12Z))	497000.00	434000.00	726000.00	721000.00	487000.00	545000.00	506000.00	385000.00	43900.00	44700.00	1790000.00	431000.00	690000.00	56700.00	54900.00	563000.00
PC(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	748000.00	649000.00	578000.00	582000.00	516000.00	495000.00	766000.00	672000.00	45000.00	46900.00	1440000.00	465000.00	740000.00	67000.00	64000.00	708000.00
PC(15:0/0:0)	2280000.00	2230000.00	2680000.00	2460000.00	2410000.00	2300000.00	96400.00	75700.00	1680000.00	1750000.00	1490000.00	2110000.00	3030000.00	2140000.00	2100000.00	54100.00
PC(15:0/18:2(9Z,12Z))	1100000.00	1010000.00	1690000.00	1530000.00	1170000.00	1190000.00	962000.00	765000.00	2730000.00	2830000.00	1870000.00	1110000.00	1660000.00	54000.00	48700.00	1430000.00
PC(17:0/10:0)	328000.00	313000.00	380000.00	369000.00	286000.00	300000.00	527000.00	452000.00	210000.00	221000.00	313000.00	233000.00	324000.00	288000.00	291000.00	352000.00
PC(17:2(9Z,12Z)/0:0)	2460000.00	2390000.00	2460000.00	2280000.00	2280000.00	2360000.00	2970000.00	2130000.00	1650000.00	1690000.00	2050000.00	2250000.00	58000.00	1890000.00	1740000.00	2290000.00
PC(18:2(9Z,12E)/17:2(9Z,11E))_1	1590000.00	1470000.00	1610000.00	1580000.00	1290000.00	1320000.00	1440000.00	1180000.00	60900.00	64400.00	2400000.00	1120000.00	1720000.00	75700.00	76700.00	1540000.00
PC(18:2(9Z,12E)/17:2(9Z,11E))_2	1590000.00	1470000.00	1610000.00	1580000.00	1290000.00	1320000.00	1440000.00	1180000.00	3170.00	3900000.00	2400000.00	1120000.00	1700000.00	4520000.00	4640000.00	1540000.00
PE(18:2(9Z,12Z)/0:0)	165000.00	156000.00	227000.00	223000.00	166000.00	171000.00	150000.00	118000.00	55200.00	56900.00	54800.00	139000.00	226000.00	51300.00	2940000.00	116000.00
PE(20:4(5Z,8Z,11Z,14Z)/0:0)	300000.00	278000.00	297000.00	292000.00	228000.00	236000.00	235000.00	188000.00	133000.00	135000.00	120000.00	167000.00	277000.00	98300.00	93800.00	145000.00
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	211000.00	205000.00	168000.00	165000.00	130000.00	142000.00	185000.00	153000.00	47600.00	47800.00	63700.00	125000.00	214000.00	3020000.00	2830000.00	102000.00
PE(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))	2110000.00	1930000.00	49200.00	48500.00	2160000.00	2310000.00	41300.00	2040000.00	1630000.00	1720000.00	45700.00	858000.00	1240000.00	1920000.00	1950000.00	983000.00
PE(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))	47200.00	2720000.00	58800.00	60400.00	2540000.00	2700000.00	56700.00	2700000.00	1970000.00	1980000.00	2200000.00	1300000.00	2050000.00	2110000.00	2030000.00	1590000.00
PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1820000.00	1700000.00	37900.00	36000.00	1780000.00	1900000.00	46400.00	38900.00	1690000.00	1620000.00	2070000.00	1050000.00	1560000.00	1760000.00	1770000.00	1010000.00
PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2120000.00	1940000.00	2280000.00	2240000.00	1650000.00	1700000.00	48200.00	2500000.00	1820000.00	1830000.00	1670000.00	1460000.00	2090000.00	1950000.00	1890000.00	1270000.00
PE(P-20:0/22:4(7Z,10Z,13Z,16Z))	75800.00	64800.00	56200.00	107000.00	20200.00	93500.00	164000.00	142000.00	353000.00	471000.00	402000.00	81700.00	114000.00	17600.00	658000.00	81700.00
PG(14:0/14:0)	9460000.00	13600000.00	14100000.00	17900000.00	503000.00	3600000.00	24500000.00	7790000.00	8500000.00	4210000.00	520000.00	373000.00	5840000.00	4390000.00	4790000.00	5720000.00
PG(22:0/12:0)	330000.00	319000.00	386000.00	369000.00	281000.00	302000.00	532000.00	444000.00	211000.00	212000.00	313000.00	231000.00	325000.00	315000.00	306000.00	342000.00
PGF2alpha_1	23300.00	13800.00	260000.00	269000.00	308000.00	306000.00	413000.00	296000.00	214000.00	224000.00	79400.00	38500.00	24700.00	121000.00	210000.00	15700.00
PGF2alpha_2	37000.00	30100.00	51500.00	290000.00	60500.00	120000.00	82900.00	161000.00	242000.00	224000.00	1530000.00	3820.00	31900.00	49000.00	210000.00	37300.00
PI(12:0/22:2(13Z,16Z))	924000.00	909000.00	35900.00	35400.00	1200000.00	1340000.00	583000.00	506000.00	1350000.00	1350000.00	169000.00	977000.00	53300.00	617000.00	494000.00	937000.00
PI(13:0/22:0)	1360000.00	1360000.00	1250000.00	1210000.00	845000.00	934000.00	1530000.00	1310000.00	762000.00	784000.00	329000.00	9220.00	763000.00	798000.00	789000.00	715000.00
PI(14:0/22:2(13Z,16Z))	1650000.00	1610000.00	67200.00	3670000.00	2120000.00	2160000.00	910000.00	785000.00	41100.00	2670000.00	365000.00	1780000.00	94000.00	1140000.00	911000.00	1690000.00
PI(14:0/22:4(7Z,10Z,13Z,16Z))	1340000.00	1280000.00	41800.00	42800.00	1430000.00	1570000.00	716000.00	719000.00	1780000.00	1770000.00	66100.00	1250000.00	59800.00	706000.00	632000.00	1280000.00
PI(18:0/20:4(5Z,8Z,11Z,14Z))	8220000.00	9160000.00	10200000.00	12900000.00	3640000.00	160000.00	1740000.00	4800000.00	14500000.00	13000000.00	946000.00	1620000.00	25300000.00	5870000.00	6760000.00	901000.00
PI(19:0/0:0)	12000000.00	11800000.00	8720000.00	8600000.00	8730000.00	9230000.00	17700000.00	14500000.00	8780000.00	9110000.00	12200000.00	16100000.00	23900000.00	11800000.00	185000.00	12800000.00
PI(20:4(5Z,8Z,11Z,14Z)/0:0)	657000.00	747000.00	891000.00	837000.00	496000.00	528000.00	620000.00	524000.00	58000.00	54100.00	573000.00	1260000.00	4200000.00	961000.00	609000.00	1160000.00
PS(13:0/22:0)	741000.00	230000.00	1160000.00	1070000.00	381000.00	223000.00	337000.00	83300.00	1210000.00	255000.00	53800.00	356000.00	183000.00	1960000.00	111000.00	98700.00
PS(14:0/14:0)	2940000.00	2600000.00	6200000.00	5820000.00	63200.00	3510000.00	2170000.00	1770000.00	6340000.00	5960000.00	10400000.00	99000.00	16900000.00	3860000.00	3130000.00	3960000.00
PS(15:0/22:0)	969000.00	945000.00	1060000.00	1030000.00	867000.00	904000.00	1050000.00	914000.00	1040000.00	1160000.00	917000.00	491000.00	667000.00	1200000.00	65200000.00	677000.00
PS(15:0/22:2(13Z,16Z))	3910000.00	4210000.00	3610000.00	3580000.00	2480000.00	2560000.00	4050000.00	3370000.00	4940000.00	2360000.00	1670000.00	1950000.00	1000000.00	124000.00	122000.00	639000.00
PS(16:0/22:1(11Z))	114000.00	104000.00	107000.00	105000.00	94600.00	95900.00	107000.00	89400.00	73400.00	73400.00	3400000.00	2480000.00	59900.00	78800.00	77300.00	3420000.00
PS(17:0/22:0)	185000.00	178000.00	247000.00	243000.00	204000.00	215000.00	295000.00	244000.00	149000.00	151000.00	128000.00	108000.00	155000.00	174000.00	172000.00	171000.00
PS(17:0/22:1(11Z))	2690000.00	2610000.00	2900000.00	2900000.00	2570000.00	2670000.00	3310000.00	2960000.00	1950000.00	2000000.00	1520000.00	1610000.00	2140000.00	2280000.00	2290000.00	1940000.00
PS(17:1(9Z)/22:2(13Z,16Z))_1	1360000.00	1300000.00	974000.00	954000.00	848000.00	862000.00	1150000.00	1010000.00	1360000.00	1400000.00	919000.00	590000.00	803000.00	1720000.00	1690000.00	533000.00
PS(17:1(9Z)/22:2(13Z,16Z))_2	231000.00	219000.00	287000.00	281000.00	217000.00	229000.00	228000.00	189000.00	164000.00	171000.00	77600.00	108000.00	152000.00	186000.00	180000.00	127000.00
PS(19:0/0:0)	60300.00	57600.00	63200.00	59900.00	3020000.00	3180000.00	99500.00	83500.00	2430000.00	2500000.00	52400.00	55600.00	83400.00	2890000.00	2740000.00	71200.00
PS(19:0/22:2(13Z,16Z))_1	190000.00	154000.00	190000.00	188000.00	163000.00	163000.00	262000.00	221000.00	125000.00	124000.00	88500.00	118000.00	159000.00	129000.00	111000.00	156000.00
PS(19:0/22:2(13Z,16Z))_2	9070000.00	8970000.00	7270000.00	114000.00	6360000.00	6910000.00	10300000.00	9200000.00	7200000.00	7400000.00	5300000.00	5190000.00	7290000.00	10300000.00	165000.00	91500.00
PS(19:0/22:4(7Z,10Z,13Z,16Z))_1	202000.00	8160000.00	151000.00	147000.00	157000.00	124000.00	196000.00	166000.00	170000.00	4970000.00	95300.00	115000.00	158000.00	192000.00	3580000.00	109000.00
PS(19:0/22:4(7Z,10Z,13Z,16Z))_2	48200.00	43700.00	42000.00	40500.00	5500000.00	31900.00	50900.00	42600.00	31200.00	27700.00	19800.00	4240000.00	5320000.00	31500.00	3580000.00	28200.00
PS(19:1(9Z)/22:2(13Z,16Z))	999000.00	979000.00	802000.00	787000.00	709000.00	742000.00	1150000.00	1010000.00	795000.00	818000.00	591000.00	600000.00	812000.00	1110000.00	1110000.00	591000.00
PS(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))_1	802000.00	750000.00	554000.00	553000.00	488000.00	499000.00	1060000.00	917000.00	693000.00	726000.00	459000.00	360000.00	487000.00	988000.00	950000.00	361000.00
PS(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))_2	44100.00	41200.00	39800.00	38600.00	30100.00	31400.00	2580000.00	2400000.00	1480000.00	1460000.00	630000.00	1120000.00	25300.00	1570000.00	1310000.00	22900.00
PS(21:0/0:0)	571000.00	551000.00	610000.00	595000.00	509000.00	538000.00	890000.00	709000.00	456000.00	470000.00	531000.00	489000.00	726000.00	456000.00	446000.00	657000.00
PS(21:0/22:4(7Z,10Z,13Z,16Z))	2910000.00	20600.00	19700.00	19900.00	2640000.00	2750000.00	34800.00	29200.00	2020000.00	2100000.00	1440000.00	1750000.00	2470000.00	3090000.00	3010000.00	2170000.00
PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	82600.00	78800.00	57900.00	56500.00	46800.00	47800.00	97200.00	86000.00	52500.00	55200.00	1390000.00	2050000.00	45600.00	63200.00	62400.00	47100.00
PS(22:0/12:0)	1410000.00	1820000.00	2590000.00	2820000.00	1740000.00	1890000.00	1030000.00	1230000.00	3280000.00	3370000.00	5050000.00	1790000.00	145000.00	1960000.00	1520000.00	2410000.00
PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	84700.00	91600.00	150000.00	147000.00	89900.00	93000.00	56000.00	53100.00	160000.00	169000.00	753000.00	103000.00	299000.00	80300.00	66900.00	95600.00
PT(18:0/18:1(9Z))	3860000.00	3750000.00	3860000.00	3740000.00	3370000.00	3460000.00	3740000.00	3340000.00	3750000.00	3890000.00	2940000.00	2200000.00	2810000.00	4410000.00	4460000.00	2290000.00
Stearic acid	1080000.00	1010000.00	1710000.00	1710000.00	1580000.00	1340000.00	1580000.00	1190000.00	1570000.00	1500000.00	37400.00	959000.00	1260000.00	1520000.00	1350000.00	1090000.00
Sulfoglycolithocholic acid	136000.00	129000.00	89600.00	73900.00	39500.00	41400.00	86500.00	74900.00	3220000.00	3320000.00	2390000.00	112000.00	119000.00	3700000.00	3540000.00	19200.00
Taurochenodeoxycholic acid	389000.00	365000.00	175000.00	8940000.00	78300.00	5020000.00	445000.00	39700.00	8490000.00	8780000.00	6900000.00	424000.00	517000.00	9580000.00	8520000.00	155000.00
Taurocholic acid_1	94300000.00	1920000.00	101000000.00	1440000.00	16900000.00	656000.00	289000.00	1840000.00	44600000.00	45100000.00	42100000.00	74500000.00	3600000.00	3240000000.00	49300000.00	786000.00
Taurocholic acid_2	72200000.00	30100000.00	81200000.00	20700000.00	15500000.00	25400000.00	2300000.00	582000.00	291000000.00	1560000000.00	528000000.00	3020000.00	104000000.00	1160000000.00	1860000000.00	856000.00
Taurolithocholic acid	89100.00	77600.00	53400.00	44400.00	28700.00	33300.00	6540.00		70500.00	72500.00	36600.00	151000.00	218000.00	2200000.00	2000000.00	11300.00
TG(17:1(9Z)/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))[iso3]	768000.00	744000.00	886000.00	831000.00	671000.00	750000.00	26000.00	1160000.00	410000.00	432000.00	196000.00	404000.00	525000.00	483000.00	445000.00	525000.00
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
(+)-Blennin D	0.47	265.1454	42608176	
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine	1.66	540.3314	42608426	
(3'-sulfo)Galbeta-Cer(d18:1/22:0(2OH))	7.92	878.5973		
1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol	8.29	649.5164	24778515	
1,035.5586	0.32	1,035.5586		
1,035.6697	1.66	1,035.6697		
1,037.5698	0.30	1,037.5698		
1,051.5657	0.32	1,051.5657		
1,052.5688	0.32	1,052.5688		
1,053.5586	0.32	1,053.5586		
1,083.6610	1.17	1,083.6610		
1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine	6.26	679.4388	42607418	
12-hydroxy-5Z,8Z,10Z,14Z-Eicosatetraenoic acid	1.04	319.2287	9543626	
16-methyl-6Z,9Z-heptadecadienoic acid	3.42	279.2340	5312303	
17:0 Cholesteryl ester	10.51	637.5912	14077841	
18-methyl-5Z,8Z,11Z,14Z-nonadecatetraenoic acid	3.15	303.2338	5312315	
1a,1b-dihomo-15-deoxy-delta-12,14-PGJ2	0.93	343.2286	16061095	
2-methyl-16-heptadecenoic acid	4.54	281.2484	5312302	
38:5(23Z,26Z,29Z,32Z,35Z)	7.45	553.4949	52921812	
4,7,10,13,16,19-Docosahexaynoic acid	0.41	315.1365	9543592	
5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside	0.37	531.1495	44257623	
6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid	0.39	405.2641	5283921	
8-methoxy-13-hydroxy-9,11-octadecadienoic acid	3.42	325.2393	5283022	
9-deoxy-9-methylene-PGE2	3.15	349.2389	5283059	
Antiarone J	1.05	455.2045	42607617	
Artonol C	0.52	499.1723	10839101	
cholesterol sulfate	4.92	465.3064	65076	
Cholic acid	0.49	407.2797	221493	
Cucurbitacin J	0.36	531.3010	270060	
DGTS(16:0/18:2(9Z,12Z))	11.43	734.5939		
DHA	2.83	327.2333	15608515	
Glycocholic Acid	0.37	464.3034	10140	
L-Olivosyl-oleandolide	0.31	515.2898	443565	
PA(20:0/22:4(7Z,10Z,13Z,16Z))	8.20	779.5668		
PA(22:0/22:4(7Z,10Z,13Z,16Z))	8.21	807.5879		
PA(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))	8.20	805.5786		
Palmitic acid	4.40	255.2333	985	
PC(10:0/21:0)	9.24	718.5418		
PC(13:0/0:0)_1	1.73	452.2795		
PC(13:0/0:0)_2	0.40	452.2752		
PC(13:0/18:2(9Z,12Z))	7.68	714.5114		
PC(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.30	762.5073		
PC(15:0/0:0)	1.66	480.3079		
PC(15:0/18:2(9Z,12Z))	8.49	742.5427		
PC(17:0/10:0)	7.51	662.4752		
PC(17:2(9Z,12Z)/0:0)	1.17	504.3094		
PC(18:2(9Z,12E)/17:2(9Z,11E))_1	8.31	766.5385		
PC(18:2(9Z,12E)/17:2(9Z,11E))_2	8.29	766.5389		
PE(18:2(9Z,12Z)/0:0)	1.21	476.2802		
PE(20:4(5Z,8Z,11Z,14Z)/0:0)	1.14	500.2795		
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	1.05	524.2780		
PE(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))	7.87	722.5145		
PE(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))	8.71	750.5455		
PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.62	746.5138		
PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	8.41	774.5430		
PE(P-20:0/22:4(7Z,10Z,13Z,16Z))	11.27	806.5991		
PG(14:0/14:0)	6.33	665.4447		
PG(22:0/12:0)	8.44	749.5318		
PGF2alpha_1	0.44	353.2342	5280363	
PGF2alpha_2	0.43	353.2315	5280363	
PI(12:0/22:2(13Z,16Z))	6.99	833.5180		
PI(13:0/22:0)	6.85	851.5664		
PI(14:0/22:2(13Z,16Z))	7.67	861.5549		
PI(14:0/22:4(7Z,10Z,13Z,16Z))	6.87	857.5158		
PI(18:0/20:4(5Z,8Z,11Z,14Z))	7.54	885.5445		
PI(19:0/0:0)	1.01	613.3343		
PI(20:4(5Z,8Z,11Z,14Z)/0:0)	0.82	619.2929		
PS(13:0/22:0)	7.44	776.5505		
PS(14:0/14:0)	6.25	678.4398		
PS(15:0/22:0)	8.20	804.5813		
PS(15:0/22:2(13Z,16Z))	7.14	800.5479		
PS(16:0/22:1(11Z))	7.95	816.5785		
PS(17:0/22:0)	9.09	832.6061		
PS(17:0/22:1(11Z))	8.35	830.5920		
PS(17:1(9Z)/22:2(13Z,16Z))_1	7.40	826.5643		
PS(17:1(9Z)/22:2(13Z,16Z))_2	7.00	826.5641		
PS(19:0/0:0)	1.01	538.3165		
PS(19:0/22:2(13Z,16Z))_1	8.55	856.6104		
PS(19:0/22:2(13Z,16Z))_2	8.17	856.5992		
PS(19:0/22:4(7Z,10Z,13Z,16Z))_1	7.41	852.5811		
PS(19:0/22:4(7Z,10Z,13Z,16Z))_2	7.60	852.5813		
PS(19:1(9Z)/22:2(13Z,16Z))	8.17	854.5925		
PS(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))_1	7.18	850.5658		
PS(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))_2	6.85	850.5656		
PS(21:0/0:0)	1.84	566.3461		
PS(21:0/22:4(7Z,10Z,13Z,16Z))	7.99	880.6027		
PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.19	876.5755		
PS(22:0/12:0)	8.45	762.5271		
PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7.54	886.5569		
PT(18:0/18:1(9Z))	7.55	802.5613		
Stearic acid	5.43	283.2652	5281	
Sulfoglycolithocholic acid	0.30	512.2691	72222	
Taurochenodeoxycholic acid	0.34	498.2902	387316	
Taurocholic acid_1	0.31	514.2829	6675	
Taurocholic acid_2	0.31	514.2869	6675	
Taurolithocholic acid	0.46	482.2946	439763	
TG(17:1(9Z)/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))[iso3]	9.13	857.6699		
METABOLITES_END
#END