#METABOLOMICS WORKBENCH cferrei_20190606_091112 DATATRACK_ID:1732 STUDY_ID:ST001224 ANALYSIS_ID:AN002037 PROJECT_ID:PR000821
VERSION             	1
CREATED_ON             	July 29, 2019, 4:32 pm
#PROJECT
PR:PROJECT_TITLE                 	Lipidome profiles of postnatal day 2 vaginal swabs reflect fat composition of
PR:PROJECT_TITLE                 	gilt’s postnatal diet.
PR:PROJECT_TYPE                  	MRM-profiling
PR:PROJECT_SUMMARY               	In this study, we further investigated the efficacy of using MRM-profiling of
PR:PROJECT_SUMMARY               	vaginal lipids to differentiate PND 2 vaginal swabs between gilts suckled by sow
PR:PROJECT_SUMMARY               	or fed milk replacer. Secondly, we tested the effect of a lard based supplement
PR:PROJECT_SUMMARY               	on vaginal lipid profiles of gilts.
PR:INSTITUTE                     	Purdue University
PR:DEPARTMENT                    	Animal Sciences
PR:LABORATORY                    	Metabolite Profiling Facility - Purdue University
PR:LAST_NAME                     	Ferreira
PR:FIRST_NAME                    	Christina
PR:ADDRESS                       	1203 W. State St, West Lafayette, IN, 47906, USA
PR:EMAIL                         	cferrei@purdue.edu
PR:PHONE                         	7654095924
PR:FUNDING_SOURCE                	AgSEED Crossroads funding to support Indiana’s Agriculture and Rural
PR:FUNDING_SOURCE                	Development
PR:CONTRIBUTORS                  	KaLynn Harlow, Christina R. Ferreira, Tiago J.P. Sobreira, Theresa Casey, and
PR:CONTRIBUTORS                  	Kara Stewart
#STUDY
ST:STUDY_TITLE                   	Vaginal swab lipidome profiles at 48 h reflect the fat composition of neonatal
ST:STUDY_TITLE                   	diet during first two days postnatal
ST:STUDY_TYPE                    	MRM-profiling
ST:STUDY_SUMMARY                 	In this study, we further investigated the efficacy of using MRM-profiling of
ST:STUDY_SUMMARY                 	vaginal lipids to differentiate PND 2 vaginal swabs between gilts suckled by sow
ST:STUDY_SUMMARY                 	or fed milk replacer. Secondly, we tested the effect of a lard based supplement
ST:STUDY_SUMMARY                 	on vaginal lipid profiles of gilts.
ST:INSTITUTE                     	Purdue University
ST:DEPARTMENT                    	Animal Sciences
ST:LABORATORY                    	Metabolite Profiling Facility - Purdue University
ST:LAST_NAME                     	Ferreira
ST:FIRST_NAME                    	Christina
ST:ADDRESS                       	1203 W. State St, West Lafayette, IN, 47906, USA
ST:EMAIL                         	cferrei@purdue.edu
ST:PHONE                         	7654095924
ST:NUM_GROUPS                    	colostrum suckled (S, n=8); S plus fat supplement (SF, n=5); bottle-fed milk
ST:NUM_GROUPS                    	replacer (B, n=8); or B plus fat supplement (BF, n=7
ST:TOTAL_SUBJECTS                	28
ST:NUM_FEMALES                   	28
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Sus scrofa
SU:TAXONOMY_ID                   	9823
SU:AGE_OR_AGE_RANGE              	2 days after birth
SU:WEIGHT_OR_WEIGHT_RANGE        	above 1.3Kg at birth
SU:GENDER                        	Female
SU:ANIMAL_ANIMAL_SUPPLIER        	Purdue University Animal Sciences Research and Education Swine facility
SU:ANIMAL_HOUSING                	Education Swine facility
SU:ANIMAL_WATER                  	ad libitum
SU:ANIMAL_INCLUSION_CRITERIA     	Three to four gilts above 1.3Kg at birth were selected per litter from eight
SU:ANIMAL_INCLUSION_CRITERIA     	different sows which were monitored during parturition
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1-R18	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	1-R18b	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	10-Y24	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	11-Y27	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	12-Y29	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	12-Y29b	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	13-Y31	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	14-Y32	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	14-Y32b	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	15-Y34	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	15-Y34b	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	16-Y39	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	19-4N-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	2-R20	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	20-MR	Treatment:MR | Sample Type:milk replacer	
SUBJECT_SAMPLE_FACTORS           	-	24-14A-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	28-11Z-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	3-R21	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	32-4U-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	36-1T-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	4-R25	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	4-R25b	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	40-4M-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	44-14S-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	47-L14-H24	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	47-L14-H24b	Treatment:M | Sample Type:milk	
SUBJECT_SAMPLE_FACTORS           	-	5-R26	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	6-R27	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	7-R29	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	7-R29b	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	8-R30	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	8-R30b	Treatment:B | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	9-Y23	Treatment:S | Sample Type:serum	
SUBJECT_SAMPLE_FACTORS           	-	R18_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R20_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R21_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R25_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R26_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R27_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R29_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	R30_M1	Treatment:B | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y23_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y24_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y27_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y29_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y31_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y32_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y34_M1	Treatment:S | Sample Type:swab	
SUBJECT_SAMPLE_FACTORS           	-	Y39_M1	Treatment:S | Sample Type:swab	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood samples were collected from gilts at 48 h postnatal. Gilts were euthanized
CO:COLLECTION_SUMMARY            	approximately 48 h after birth using CO2 inhalation. Following euthanasia, skin
CO:COLLECTION_SUMMARY            	of the abdominal and genital regions was cleaned thoroughly using 70% ethanol,
CO:COLLECTION_SUMMARY            	and vaginal swabs were taken using a cytology brush (Puritan 2196 Removable
CO:COLLECTION_SUMMARY            	Stiff Bristle Tip Brush; QuickMedical; Issaquah, WA) by inserting the tip of the
CO:COLLECTION_SUMMARY            	brush into the vulva angled dorsally at 45˚. Once inserted to the base of the
CO:COLLECTION_SUMMARY            	bristles, the brush was rotated 360˚ against the vaginal surface. Two
CO:COLLECTION_SUMMARY            	consecutive swabs were collected from each animal, and swabs were placed in
CO:COLLECTION_SUMMARY            	separate 15 ml sterile polypropylene conical tubes (Falcon™, Fisher
CO:COLLECTION_SUMMARY            	Scientific, San Jose, California) and immediately placed on dry ice for
CO:COLLECTION_SUMMARY            	transport. Samples were stored in a -80°C freezer until lipid extraction and
CO:COLLECTION_SUMMARY            	analysis. Sows were milked during farrowing, and at 24 h after delivery of first
CO:COLLECTION_SUMMARY            	piglet. For milk collection piglets were removed from the sow for approximately
CO:COLLECTION_SUMMARY            	an hour and then 1 ml oxytocin (VetOne; Boise, .D  20 USP/ml) was administered
CO:COLLECTION_SUMMARY            	IM using a 20g x 1.5-inch needle into the vulva to stimulate milk letdown.
CO:COLLECTION_SUMMARY            	Colostrum samples were collected manually from all teats and combined to create
CO:COLLECTION_SUMMARY            	a uniform sample. Samples were stored until further analysis at -20°C
CO:SAMPLE_TYPE                   	Vaginal epithelium
CO:COLLECTION_METHOD             	swab
CO:COLLECTION_LOCATION           	West Lafayette
CO:COLLECTION_FREQUENCY          	once
CO:COLLECTION_DURATION           	1min
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Puritan 2196 Removable Stiff Bristle Tip Brush; QuickMedical; Issaquah, WA
CO:STORAGE_VIALS                 	15 ml sterile polypropylene conical tubes (Falcon™, Fisher Scientific, San
CO:STORAGE_VIALS                 	Jose, California)
CO:ADDITIVES                     	none
#TREATMENT
TR:TREATMENT_SUMMARY             	Three to four gilts were selected per litter from eight different sows which
TR:TREATMENT_SUMMARY             	were monitored during parturition. Immediately after delivery, all gilts were
TR:TREATMENT_SUMMARY             	towel-dried, weighed, and placed in a holding cart until at least three gilts
TR:TREATMENT_SUMMARY             	above 1.3 kg were delivered. Within litter, each gilt was randomly assigned to
TR:TREATMENT_SUMMARY             	one of four treatment groups and ear tagged for identification. The four
TR:TREATMENT_SUMMARY             	treatment groups were: suckled (S; n=8); suckled plus fat-supplement (SF; n=5);
TR:TREATMENT_SUMMARY             	bottle-fed with milk-replacer (B; n=8), and; bottle-fed milk replacer plus
TR:TREATMENT_SUMMARY             	fat-supplement (BF; n=7). Body weights were recorded at birth and 48 h. All
TR:TREATMENT_SUMMARY             	gilts were administered a 2 ml dose of Camas experimental antibody product
TR:TREATMENT_SUMMARY             	(Camas Incorporated; Le Center, MN) using Pump It™ Automatic Delivery System
TR:TREATMENT_SUMMARY             	(Genesis Industries, Inc.) at birth, and at 3 h and 9 h after the first dose.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The Bligh & Dyer lipid extraction technique was slightly modified to extract
SP:SAMPLEPREP_SUMMARY            	lipids from the vaginal swab samples. A volume of 500 µl distilled water was
SP:SAMPLEPREP_SUMMARY            	added to the conical tube containing the swab brushes and vortexed to remove
SP:SAMPLEPREP_SUMMARY            	biological material from the brush. The brushes were removed, the sample
SP:SAMPLEPREP_SUMMARY            	homogenate was transferred to a new tube, and phase separation was performed by
SP:SAMPLEPREP_SUMMARY            	mixing with chloroform/methanol/distilled water (1:2:0.8). Samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged, the organic phase (bottom phase) was separated from aqueous phase,
SP:SAMPLEPREP_SUMMARY            	divided into four aliquots, and dried in a centrifugal evaporator (Savant
SP:SAMPLEPREP_SUMMARY            	SpeedVac AES2010, ThermoFisher Scientific, San Jose, CA). Dried lipid extracts
SP:SAMPLEPREP_SUMMARY            	were stored at -20˚C until mass spectrometry analysis. The Bligh & Dyer lipid
SP:SAMPLEPREP_SUMMARY            	extraction technique was also used to extract lipids from 48 h serum samples
SP:SAMPLEPREP_SUMMARY            	from suckled and bottle-fed piglets; colostrum samples taken from all eight sows
SP:SAMPLEPREP_SUMMARY            	(during parturition, 6 h after first piglet born, 12 h after, and 24 h after);
SP:SAMPLEPREP_SUMMARY            	and milk replacer used for bottle-feeding. The procedure for these samples began
SP:SAMPLEPREP_SUMMARY            	at the phase separation step (i.e. no water was added to the samples).
SP:PROCESSING_STORAGE_CONDITIONS 	Room temperature
SP:EXTRACTION_METHOD             	Bligh & Dyer
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	acetonitrile/methanol/ammonium acetate 300 mM at 3:6.65:0.35 (v/v)
SP:SAMPLE_DERIVATIZATION         	none
SP:SAMPLE_SPIKING                	none
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Direct infusion
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	Agilent 6410
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Metabolite Profiling Facility
AN:OPERATOR_NAME                 	Christina Ferreira
#MS
MS:INSTRUMENT_NAME               	Agilent 6410 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Pooled sample injections (8 µl) were delivered to the micro-autosampler
MS:MS_COMMENTS                   	(G1377A) in a QQQ6410 triple quadrupole mass spectrometer (Agilent Technologies,
MS:MS_COMMENTS                   	San Jose, CA) equipped with an ESI ion source. The solvent pumped between
MS:MS_COMMENTS                   	injections (CapPump G1376A, Agilent Technologies, San Jose, CA) was acetonitrile
MS:MS_COMMENTS                   	with 1% formic acid at 10µL/min. Between sample injections, methanol/chloroform
MS:MS_COMMENTS                   	was injected to remove any remaining lipids before the next sample injection
MS:MS_RESULTS_FILE               	ST001224_AN002037_Results.txt	UNITS:ion counts	Has m/z:No	Has RT:No	RT units:No RT data
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ion counts
MS_METABOLITE_DATA_START
Samples	R18_M1	R20_M1	R21_M1	R25_M1	R26_M1	R27_M1	R29_M1	R30_M1	Y23_M1	Y24_M1	Y27_M1	Y29_M1	Y31_M1	Y32_M1	Y34_M1	Y39_M1	1-R18	1-R18b	10-Y24	11-Y27	12-Y29	12-Y29b	13-Y31	14-Y32	14-Y32b	15-Y34	15-Y34b	16-Y39	19-4N-H24	2-R20	20-MR	24-14A-H24	28-11Z-H24	3-R21	32-4U-H24	36-1T-H24	4-R25	4-R25b	40-4M-H24	44-14S-H24	47-L14-H24	47-L14-H24b	5-R26	6-R27	7-R29	7-R29b	8-R30	8-R30b	9-Y23
Factors	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:B | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:S | Sample Type:swab	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:S | Sample Type:serum	Treatment:M | Sample Type:milk	Treatment:B | Sample Type:serum	Treatment:MR | Sample Type:milk replacer	Treatment:M | Sample Type:milk	Treatment:M | Sample Type:milk	Treatment:B | Sample Type:serum	Treatment:M | Sample Type:milk	Treatment:M | Sample Type:milk	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:M | Sample Type:milk	Treatment:M | Sample Type:milk	Treatment:M | Sample Type:milk	Treatment:M | Sample Type:milk	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:B | Sample Type:serum	Treatment:S | Sample Type:serum
Acetyl-carnitine	724.9200439	682.6600494	683.3400459	645.4600525	808.2400627	757.8200531	789.400074	764.4200592	902.9400711	645.8600464	857.4400482	1570.0201	650.460041	863.3600616	706.4800606	724.380043	1896.560143	2945.000225	2813.580215	2706.400185	2653.380184	3406.860229	2717.220215	2717.340221	3133.900238	2361.44017	2655.720207	2260.700165	2384.480156	2215.740162	6758.720512	12941.32101	2953.420227	2537.360199	3770.680264	7312.38047	2766.540215	3180.320198	3360.820229	4818.920315	1417.620113	1449.720104	2417.880142	2878.740231	2701.060192	3081.460224	2215.220161	2642.88018	3544.560261
Butyrylcarnitine	653.2400513	845.340065	622.5400429	637.560051	733.4200516	698.8600502	776.3400536	808.7200546	729.12006	607.6600456	724.8400536	1037.020069	677.4200592	747.6800461	761.6600533	892.3200569	1384.680103	1343.700104	1577.920132	1235.180084	1489.720119	1666.800114	1357.900108	1328.180092	1530.720119	1363.180092	1400.080097	1340.140095	1651.800125	1459.680099	2817.260185	3618.220215	2756.120178	1555.220108	1806.520126	2375.240166	1471.840103	1378.2001	1347.380096	1691.080124	1165.580082	1258.540092	1456.520092	1501.580105	1500.580112	1397.140099	1493.280102	1477.600101	1518.720104
palmitoleic acid	938.0800781	848.8800583	908.5400581	610.3200417	719.1000519	655.3200531	801.9800606	742.1600418	804.3200531	676.0000534	753.62006	859.9200706	1451.58012	908.9400673	1371.240082	646.0200539	1918.980156	1448.500099	1717.20013	1915.380135	1302.340076	1509.56012	1461.30011	1430.180107	1469.260105	1577.560089	1714.000107	1647.2001	3015.760181	1564.140114	2990.780228	1773.660145	3940.420292	1513.520107	2135.70018	5171.10033	1553.540127	1506.820103	1881.020134	2408.820171	2338.300159	1991.880135	1349.560097	1412.400101	1252.300095	1315.78009	1395.760101	1267.520084	1648.880116
EPA	1258.540073	1538.380096	1283.580082	758.7000542	1153.300079	978.6000633	1992.460171	1667.200146	1546.920101	952.7200737	961.6800652	1475.960075	2355.560165	1295.640099	2219.880123	1005.40007	1548.000118	1635.220112	1380.400101	1365.340099	1231.060097	1627.800106	1485.780106	1267.320099	1355.680107	1441.760101	1332.580093	1329.180092	1469.440109	1420.800106	1637.040112	1501.240105	1782.080116	1437.340103	1439.940105	1520.860096	1323.080082	1409.120106	1345.280098	1386.760105	1415.16011	1454.200104	1391.220112	1199.380085	1304.78009	1266.100086	1307.400089	1351.040108	1434.680103
arachidonic acid	1290.500076	1460.260098	920.2000732	766.5400467	1431.480125	1970.380165	2587.000221	2424.280205	1455.860088	832.7400436	2825.380207	1951.340134	2220.580208	1576.100128	2013.92012	1387.7201	2009.380146	2563.14019	1426.580105	2018.920151	1270.960079	1293.66008	2260.960136	1559.920113	1781.760136	2122.400143	2549.120193	2324.400127	3592.500221	2412.960194	2287.120136	1717.760124	16501.16118	1291.200096	3974.840267	9688.280655	1358.500107	1389.680092	1665.040108	2975.820206	2591.360157	2892.220203	1235.900089	1442.480095	1331.100094	2475.420181	1351.060112	1474.780094	2604.76017
sebacoylcarnitine	1005.820072	941.0800781	905.2600784	949.2600746	793.1400566	909.3200607	805.6200638	858.0400581	839.2200584	704.7600517	750.8600502	906.0400696	994.0000725	972.6800766	824.1000519	1123.800068	1606.060101	2131.480148	2180.72015	2103.94014	2241.460155	1975.400162	2143.580147	2164.880157	1898.020149	1966.260136	2132.000168	2003.120132	1872.760147	1879.760124	2014.740147	1750.860126	1971.740162	2258.120167	1875.380138	1928.94014	1853.560139	2165.420147	2016.940147	1725.86013	1637.060123	1476.960091	2007.420162	1885.540134	1920.940132	1943.900135	2134.460163	2276.080166	1938.700153
(5Z,8Z)-tetradecadienoylcarnitine	892.7200623	971.5000725	888.2200699	1037.680077	998.0800667	1034.860077	1062.880074	935.4800682	1105.00008	836.3200607	837.12006	1109.020069	968.8800735	911.12006	846.1200562	826.4400597	1875.020126	1793.500122	1758.120121	2935.020233	1645.280125	1623.980118	1838.700127	1536.600101	1720.840149	1946.36013	2269.300152	2326.000175	1695.640137	1717.240131	1577.240112	1382.580101	1328.8801	1550.140102	1388.460098	1349.340092	1671.760128	1672.16011	1458.12011	1570.900116	1301.320091	1480.600098	1531.42012	1667.580128	1652.160107	1665.660122	1731.920128	2107.22015	3948.560314
(5Z)-13-carboxytridec-5-enoylcarnitine	3003.260178	6086.960388	2911.420174	5390.980282	1875.160152	4828.040318	4651.720303	4060.720303	19266.54141	2754.320183	5876.260468	5162.880409	10057.78064	6867.140465	4360.720268	7121.100548	3214.66024	3480.300255	3779.100266	5075.560349	3371.880264	3077.680214	4299.540298	3391.540256	3277.68026	3975.360256	3519.020229	4448.860336	3085.720226	4069.58033	3115.460213	3086.600224	3081.06023	3071.300217	3117.240234	3497.340263	3074.020222	3319.28022	2793.9002	3350.920235	2960.760227	3060.280212	3158.080227	3193.820248	3285.200233	3262.620247	3401.740223	3236.760227	5021.520382
(9Z,12Z)-3-hydroxyhexadecadienoylcarnitine	1065.60009	887.9600563	676.2600441	862.4800606	738.1600533	793.4200554	914.6200676	740.12006	1128.140091	767.7600594	741.2200623	1004.940071	1084.800079	1076.540073	889.5400658	1071.120068	1674.860119	2128.380138	2057.920128	1910.380135	1844.120125	1876.260136	2155.780136	1784.320126	2173.540157	1784.440128	2315.480194	1919.520145	1899.360146	1921.720135	2186.420135	1648.580112	1849.720131	1651.440109	1833.800133	1726.720119	1941.480141	2041.580151	1708.580124	1863.900146	1583.720135	1543.340115	2088.300152	1736.76012	2337.340149	1875.980129	2059.280155	1856.040112	2159.080154
Melissic acid	6124.980492	4828.120243	4664.100315	2392.180172	3464.220272	4775.820396	3996.720268	5129.260406	5429.400318	3164.520241	3569.960205	5124.000317	9480.140747	4576.200291	6890.320446	3422.420265	2183.22015	2397.340145	1718.420116	2206.480164	1613.860119	1875.080135	1948.880131	1939.020123	1944.740143	1999.880165	1691.800114	1594.060116	2043.480122	1796.900135	1923.660133	1765.120121	2033.060165	1948.120125	1587.840122	1614.580112	1594.960102	1864.840137	1679.440125	1597.280125	1721.100121	1782.580151	1721.74012	1752.940128	1745.760124	1862.480148	1769.640148	2071.100147	1926.140141
3-hydroxyarachidonoylcarnitine	944.0000687	1221.000092	1009.780067	1082.960072	1001.060055	1039.840073	817.3800659	1013.060059	1028.180069	894.2800636	864.3800545	1053.900066	1252.360104	1067.220066	1567.640099	1185.800072	1431.900112	1911.520115	1820.420128	1646.320118	1489.420113	1441.360111	1494.960117	1514.420101	1699.040131	1722.920113	1767.16011	1704.180134	1636.280132	1459.880093	1610.060127	1399.720097	1452.12011	1633.040127	1561.020107	1466.000107	1554.600124	1758.880138	1534.440113	1487.340092	1296.080105	1372.780106	1494.540115	1747.360142	1760.520096	2005.980129	1395.180099	1533.16011	1646.280102
CE(12:0)	618.1800423	603.0000458	685.6600494	626.5800476	581.0800362	580.6200485	595.2600441	592.1800385	543.300045	727.4600487	646.2600441	659.360054	606.7400398	608.5400467	697.8200531	661.9800491	1032.440075	1082.460083	1079.60009	1055.560078	1027.840073	1050.840076	1076.580067	1053.760071	1030.000069	1074.420063	1053.320076	1045.920071	1054.460068	1097.300079	1703.200138	1088.820076	1032.580074	1057.620071	1028.300079	1028.580078	1083.66008	1057.440079	1080.460079	1077.100082	1133.280087	1071.420078	1107.140083	1045.40007	1059.220078	1052.58007	1067.040077	1064.080082	1083.440083
CE(16:1)	1102.760086	911.600071	962.4400635	1305.620098	979.5000648	1207.640091	1047.100086	831.3000488	1046.76009	793.0800552	1361.620102	1104.900074	1141.940094	1039.700066	974.9200478	784.7400436	1733.56012	2000.300129	1624.060108	8757.420696	1089.460087	1064.920074	4127.700294	1756.920124	1990.640137	1531.180107	1392.240101	3660.860226	1172.660084	3719.000282	3700.980301	1191.700085	1268.120094	2675.300201	1180.520088	1091.600086	1433.340107	1394.600113	1041.100071	1130.62009	1259.600094	1225.940094	1519.200108	1954.560165	2323.620148	2764.420193	1605.620125	1587.400124	2521.880165
CE(18:0)	726.560051	699.4400482	578.1400414	665.1800613	746.1400566	806.360054	633.3800468	809.140049	663.3400497	646.5400429	672.2600479	845.2200508	707.2000465	636.0800476	712.2200432	689.7200508	1100.560074	1253.800095	1234.820087	3543.540237	1072.280079	1022.860081	1394.3601	1095.060078	1077.320084	1155.960087	1141.66008	1305.440094	1184.300087	1147.580078	1933.400127	1134.600075	1053.740086	1229.380085	1055.700081	1098.640079	1077.180077	1045.120071	1118.900063	1085.280075	1272.060093	1129.900089	1187.460075	1225.160088	1248.520088	1129.300083	1182.820087	1112.580074	1193.640083
CE(20:0)	736.860054	809.8400574	730.2600517	799.3600578	714.360054	716.7400551	696.3800507	712.0600586	631.3400421	692.060051	784.500061	659.8400383	919.680069	799.500061	670.0600471	699.5800552	1355.340092	1282.480087	1099.740086	1772.320133	1142.360092	1254.480091	1422.380096	1561.780109	1459.220104	1436.820095	1698.500122	1875.70013	1170.44009	1265.040096	2006.180122	1161.480083	1152.760075	1573.860107	1157.48008	1163.82008	1075.620083	1274.820084	1152.760086	1130.360088	1253.460083	1027.000084	1666.100128	1183.680092	1169.440079	1093.400082	1101.120087	1137.900089	1601.840115
CE(22:0)	718.140049	619.3400383	694.2400475	655.7800407	694.6200485	641.6200485	677.8200455	689.7600441	628.4600334	612.1400452	639.3600464	599.6600494	613.9400482	705.7000542	619.800045	599.4800377	1093.72007	1121.040073	1054.060074	1413.82011	1043.140079	1096.460083	1106.280083	1214.200089	1193.440079	1182.980083	1174.18008	1127.840069	1029.080067	1045.700077	1256.600098	1141.080074	1130.240086	1364.760082	1122.960083	1076.400074	1099.300083	1024.200069	1133.100086	1054.760078	1041.940067	1023.24007	1178.900078	1035.820076	1187.860073	1103.300076	1084.640083	1086.860069	1562.740128
PC (36:8)	23494.80148	36174.42307	23773.58181	32289.68216	33217.50193	17420.64128	25510.42164	23571.86206	17949.74148	36174.50203	18534.02139	17828.68115	13463.22099	18841.14109	15411.08099	23033.88152	8414.64061	10003.08075	5417.200348	19534.10143	1663.360111	10830.68066	13957.72093	6136.800514	6201.600426	4562.52034	5310.960354	8830.360626	4459.260319	13256.92098	55534.30492	3341.260254	4538.140324	11980.34109	2496.740189	4593.880341	6041.520432	6510.040455	1590.640118	3809.760288	3725.120239	3552.360249	11538.32076	10591.92078	6063.320393	7120.640587	5495.140373	6231.120392	13351.5609
SM (d16:1/24:1)	18974.80115	18979.14135	14126.40076	15684.52108	15101.56104	13658.44075	11833.22072	13074.48089	22143.40176	19370.94148	13922.84064	20353.96127	17890.18095	11333.66079	18387.32139	12415.94083	47598.0032	52069.54396	42798.18295	106899.7262	3507.580242	6338.080475	82671.52521	36807.50235	37801.10282	29487.44198	32480.92238	46459.98373	9280.160702	59835.52391	42711.96301	9434.580765	24234.54169	45221.68339	19726.26159	21835.10152	17235.90125	18318.52137	3101.640236	15489.34106	12966.54097	14207.00139	37960.30282	59299.12444	20362.00153	22801.54169	22512.96137	24404.88166	100936.9279
TAG(48:3)_MRM_818.8 -> 519.8	894.4000626	615.0800438	603.8200417	630.8600464	827.780056	706.6000519	778.5600624	1002.100067	620.380043	628.7200394	596.500042	618.8400459	603.5600395	662.6000481	590.1400414	605.0600433	1211.020065	1280.700085	1084.50008	1339.320103	1109.440083	1037.420074	1028.280075	1130.120075	1072.76009	1148.220085	1096.180084	1210.620087	2502.64019	2138.24015	4809.780315	1984.780144	4039.740261	1309.060097	3214.560207	2867.160202	1064.700069	1040.740078	1308.260101	2849.820175	3372.84026	3471.020271	2278.600166	1427.860096	1140.260082	1287.800095	1219.760082	1307.740093	1272.440083
TAG(48:3)_MRM_818.8 -> 521.8	895.9600677	738.8400536	603.7800446	629.0200348	725.3800507	867.3400612	846.0200653	1053.900074	618.7000542	572.0400391	626.1200371	603.5400429	584.8200378	823.200058	617.300045	609.1000481	1160.420078	1468.260105	1326.340088	1390.240112	1186.120079	1090.400074	1225.540092	1242.520092	1262.980099	1274.720104	1171.400089	1335.660103	4727.840393	2698.060204	5253.420422	3946.780289	7727.460571	1916.060139	6152.200512	6984.120537	1150.380074	1160.040089	2123.320168	6810.640591	5723.82037	6221.160492	2454.560173	1476.98011	1390.300102	1201.40007	1349.060101	1358.720089	1813.980137
TAG(48:2)_MRM_820.8 -> 521.8	1884.700169	842.0800552	958.4000587	821.2200661	1722.040127	2073.780163	1041.56007	2449.020145	650.380043	718.2800484	715.4400482	936.62006	835.9000549	1294.620106	794.3400574	738.3400421	1699.800106	1658.040127	1530.980103	2248.340149	1261.000084	1227.760094	1196.520077	1468.120098	1735.000118	1413.920094	1458.640114	1969.900124	9825.360622	5006.980366	16841.18145	5555.480453	18684.82132	3483.26025	14116.82098	13540.4211	1510.000107	1406.900108	3321.920181	11768.02077	16767.10132	18000.62152	6263.460461	2254.860172	1853.760109	1516.960098	1890.440125	2017.980164	2638.78017
TAG(48:2)_MRM_820.8 -> 523.8	1082.360077	735.7000542	811.1800652	626.52005	943.7200775	1059.340088	824.4600601	1279.160091	606.5400391	674.9400482	584.7200508	969.8000717	580.0200424	957.6600685	738.6400566	719.7600517	1295.360088	1424.460102	1599.62009	2509.84016	1657.060123	1227.400078	1740.740116	1956.140129	1895.420116	1803.400112	1542.160114	2767.360199	11445.78067	2987.180206	10633.72078	8610.080719	21351.10157	2599.860165	18175.76143	22055.92141	1874.880142	1532.140106	4171.100281	18951.40136	15574.70103	15276.841	3353.020214	2025.700142	1919.880135	1501.760113	1684.66011	1617.960114	2975.200214
TAG(48:2)_MRM_820.8 -> 547.8	995.0400658	843.000061	789.3600616	744.6200485	966.9800682	852.4400635	773.3600464	1080.220081	899.5600586	805.9000664	834.2400589	882.8400726	753.2600555	965.6600761	715.6200562	744.1200523	1189.360077	1298.900101	2223.340168	3628.960285	1932.580109	1378.460106	1752.460136	2051.62014	2028.100151	2263.340164	1978.480141	2913.140202	14933.10104	2231.440132	9234.880642	11745.68085	27384.64243	2218.020153	22128.62153	26928.72168	1852.760128	1476.100113	4862.380363	21094.50145	21533.90125	22443.84152	2862.320229	1824.020126	1991.360149	1523.620098	1924.240124	1464.100117	3910.800251
TAG(48:2)_MRM_820.8 -> 549.8	1160.640079	928.3600616	946.8200722	893.780056	994.2200661	1221.620083	670.3800468	1110.720081	798.940052	747.8200569	845.8800545	1283.720116	804.1400566	1459.500103	758.3200531	823.9000587	2462.840164	2428.320164	2915.740196	4946.500366	2554.380199	2251.520157	2812.280201	3169.580246	3265.400211	3057.460228	2781.560204	5358.400398	20423.1213	3935.240273	8603.620628	13609.08092	40955.9626	3196.440212	31738.88213	38207.50229	2861.500225	2415.520195	7445.240574	29026.64194	34902.96237	36249.52269	3456.120247	2814.520206	2968.100216	2847.580231	2511.540157	3012.060223	4967.740368
TAG(48:1)_MRM_822.8 -> 521.8	709.9800529	643.3400459	717.1000481	601.2400398	798.280056	830.1600609	661.0400543	1211.700108	604.8400383	590.4000473	658.5400467	629.7800407	633.9800339	774.0200653	619.1600494	613.5600471	1093.220089	1130.540077	1166.380074	1138.200077	1093.16008	1036.920071	1127.200085	1133.380089	1074.460068	1148.860085	1143.000092	1119.400082	2045.480148	1624.960117	5043.320278	1630.180126	2928.480194	1535.960102	2367.880188	2358.460163	1057.100067	1075.500076	1418.0401	2291.900146	3266.620216	3341.680248	2109.620167	1465.680107	1097.100079	1215.760082	1188.00008	1192.460083	1236.360092
TAG(48:1)_MRM_822.8 -> 523.8	1947.200153	1377.840099	1486.900097	1196.00008	1642.580128	2081.020126	978.2000656	2568.320156	1024.060066	934.8600769	1125.860065	1665.220112	841.4400635	1831.540131	791.7800522	881.200058	1592.020115	1928.600124	2403.700165	3629.180275	2468.960171	1623.14011	1884.420128	2935.680153	2740.000183	2648.100197	2810.440174	4221.4403	17913.7812	5210.900352	27266.22205	12455.30103	35045.24243	3936.080338	33917.56239	36116.42233	2341.68018	1749.380116	7241.94046	28741.08209	35594.20271	37615.32233	6653.780453	2816.960205	2442.880173	2473.680176	2651.160172	2526.960159	4570.660355
TAG(48:1)_MRM_822.8 -> 525.8	742.0400505	594.8600464	634.6600456	573.7800446	579.8400421	636.380043	574.7400436	575.8400421	575.0800476	631.640049	584.1000366	687.640049	573.2000389	647.0200386	584.8600464	597.6000404	1041.640079	1071.020073	1080.400074	1130.300079	1048.100071	1048.440079	1060.180069	1063.340076	1086.580074	1123.280064	1062.640076	1219.940098	2000.940147	1183.600079	1543.880108	1436.040104	2616.960182	1056.060081	2420.940201	2912.280228	1158.360088	1062.840076	1323.980087	2175.300156	2014.480145	2465.320202	1095.020077	1089.320076	1027.500069	1059.800076	1076.58007	1057.020077	1194.220089
TAG(48:1)_MRM_822.8 -> 549.8	2480.540199	1632.720139	1619.520119	1395.160103	2884.100208	2573.680214	1523.200104	2705.740173	1631.320122	1341.980091	1356.680077	2488.100189	1502.100094	3052.360245	1302.580093	1185.020096	2135.960171	2299.100166	4072.720345	7181.54052	3429.320236	1827.960144	3481.180237	3955.760254	3812.460304	4143.400269	3519.50024	9011.580589	38134.48293	6103.660381	29857.14211	24284.24168	68319.46426	4457.380325	66351.58458	81166.70649	4065.540291	2832.500198	11430.06071	56049.44419	76172.52493	78282.12518	6991.180466	4556.180351	3458.48027	3916.48027	3762.300209	3108.420242	11011.66093
TAG(48:1)_MRM_822.8 -> 551.8	1026.08007	1004.380074	864.1600494	718.7400398	1023.72007	1211.220066	965.4400635	1115.300079	1035.480068	968.8800621	1142.920071	1260.860107	654.6800423	1631.340111	863.3800621	853.9600487	1330.28009	1376.440109	2148.680157	3697.980286	1734.360123	1375.240108	1617.220119	2187.120144	1899.420139	1941.060143	1962.660145	3626.020287	13085.88095	2498.140152	5323.780365	7043.640453	24628.36165	2197.540146	22649.2413	28592.46226	2179.960159	1524.920097	4449.060284	18033.80146	26011.1417	25919.96223	2214.640163	1812.540138	1849.800125	2048.040134	1969.320141	1776.120132	4391.08033
TAG(48:0)_MRM_824.8 -> 523.8	898.3000603	798.8400574	698.6600609	647.6600456	736.6000481	1070.520073	748.0600586	954.3600655	816.1200638	766.220047	752.0400543	806.5800667	773.3800583	1021.880077	671.1000366	744.000061	1268.320076	1265.360088	1338.060101	1374.560097	1390.000099	1126.720081	1162.180073	1349.800087	1318.600082	1320.880093	1420.300098	1698.100132	3068.060238	1717.880112	4380.24028	2276.720161	4546.340336	1687.160114	4644.700359	4231.6203	1215.380085	1252.200092	1819.540115	4043.120239	4742.240314	4337.240292	2254.780151	1466.280102	1270.440086	1370.760105	1366.400105	1229.160091	1366.160103
TAG(48:0)_MRM_824.8 -> 551.8	1793.840134	1513.280113	1136.88007	1192.12009	1799.260132	2068.080139	1245.800102	2525.300148	1359.500092	1369.880093	1412.460106	1675.620098	1434.680107	2182.700127	1195.060101	1481.600128	2321.220173	2308.160183	3678.840302	6484.180412	4719.280312	2628.640179	3450.560238	4486.220299	3698.780266	4461.540283	3562.640228	8825.800568	16670.62098	5741.800438	10091.50071	10387.38071	22274.78165	5591.060387	29916.86208	26033.54138	3932.40023	3176.340218	7755.040497	28266.22201	33579.3824	27239.082	5744.000381	4131.120285	3747.920303	3174.400223	3775.800266	2843.700211	8485.080658
TAG(50:4)_MRM_846.8 -> 573.8	725.9800453	715.9800568	680.2800484	643.02005	815.7800713	851.8000565	838.0400581	885.2400665	947.6800652	815.8000603	778.5200577	1311.82008	653.3600502	1418.480099	823.1200523	662.2400475	1328.640102	1519.520115	2615.220158	5966.94043	2458.940151	1417.040112	2342.800163	3327.280209	3113.920216	3032.020233	2272.480137	5785.720398	31194.58224	2563.540161	10597.44078	20502.42161	44961.40317	3069.660213	41358.98311	61733.98377	2814.120178	1880.240131	10331.70075	39674.88268	40554.38231	44718.88265	3026.820202	2963.360222	2925.120224	2169.140144	2185.860165	2357.220161	7158.820545
TAG(50:4)_MRM_846.8 -> 575.8	1020.500069	806.1800537	907.4200668	909.6200714	937.7200661	1140.240082	848.7200737	995.8800583	1091.180069	829.4000626	876.4000587	1679.760117	772.8600655	2032.70013	1116.000084	991.0800629	1445.260098	1722.900112	2779.62019	6142.820473	2025.340145	1674.060101	2104.960163	3416.960228	2882.400188	3322.680244	2491.580177	5388.9804	43766.26225	2861.620213	12653.14075	24198.5014	62475.04411	2892.080204	50150.38388	72258.42561	2617.080204	1878.900131	12105.88077	51668.54411	56433.70438	60941.04455	2936.420208	2571.800186	2730.620186	2293.520176	2332.540142	2500.120163	8441.960579
TAG(50:3)_MRM_848.8 -> 547.8	688.9600487	604.8600464	634.6000443	650.1000404	618.5600471	665.0600471	573.5000458	647.4400482	680.4400558	619.8200493	602.7800331	715.0000496	723.2600479	799.6800652	644.7200432	627.4000397	1057.240074	1031.240078	1108.34008	1358.120106	1109.420067	1072.560097	1143.940075	1168.740078	1137.020077	1116.700077	1196.280075	1183.540092	2957.920212	1284.480083	3831.480305	2323.580173	3337.060211	1181.680077	3830.500267	4309.620308	1154.380089	1154.740086	1847.440128	3298.520176	4468.520317	4539.080341	1255.180099	1218.540089	1105.32008	1194.000092	1125.580082	1156.720078	1476.140106
TAG(50:2)_MRM_850.8 -> 549.8	1346.120094	812.4800682	1096.580078	884.5800629	1487.660122	1467.260124	784.3800545	1613.040127	965.7200699	981.7800598	923.4600792	1853.14011	834.5600662	1869.660133	963.0400734	777.8200417	1435.10009	1428.520084	2264.280186	3075.60022	1816.260143	1237.560085	2012.24015	1980.960148	2177.420162	2248.200169	1827.460114	2983.460197	12009.7808	2689.960197	21367.36154	6371.640392	17139.16124	2347.78014	21058.62133	25951.62209	2156.040142	1927.520145	5386.840393	18222.90161	28103.8418	30580.28192	3202.200203	2077.540142	2120.68013	1969.800129	2006.740143	1859.60014	4133.300316
TAG(50:2)_MRM_850.8 -> 551.8	4343.560265	2604.100166	2764.460175	1816.980118	4469.2603	5124.680328	2742.840164	4689.580383	2786.340202	2096.680157	2057.420151	5478.880402	1702.100124	6467.120354	2114.38015	2245.360184	4071.260288	4396.420341	12129.6008	23866.28189	8917.600571	4592.580311	10118.64076	11968.80081	11777.90085	11770.6808	9574.460632	22541.6618	118433.0494	14395.621	110076.9875	65125.70407	166348.6695	14878.06097	210110.2954	302689.6631	11848.58078	7315.140472	38885.52274	193839.3302	260405.4597	285129.6985	20222.80136	12222.16071	11293.12082	8589.76059	11420.92079	9324.440643	29924.86209
TAG(50:2)_MRM_850.8 -> 577.8	4362.640305	2771.140175	2812.860229	2450.140198	4868.340309	4975.800354	2765.740208	5639.880402	3418.80027	1966.800156	2690.060173	5810.180428	1858.200127	5400.040379	2225.980133	2380.180206	4173.060314	5105.040325	12854.68083	27623.68195	11525.58084	4955.300381	10442.26074	15108.64096	13279.76089	12905.88098	11202.76077	25915.64169	117932.0281	17029.20114	104884.2485	67285.12509	175455.2312	15194.14111	220999.5185	328234.9079	12562.48093	7682.160614	42735.34308	200696.5537	295293.6	294449.1794	20692.18161	14188.90091	11851.16077	10049.3007	11486.9209	9793.380707	35041.48218
TAG(50:1)_MRM_852.8 -> 551.8	1035.700066	1083.420067	893.5800591	966.2400665	1246.260098	1496.240112	882.1000595	1235.820091	820.0400581	887.3000565	906.1600571	1238.120106	1011.840076	1443.58009	847.7800674	911.8000641	1511.460098	1824.820137	2401.300167	3272.44022	3016.4002	2157.880169	2297.840187	2637.120201	2722.0802	3171.520214	2434.140156	4370.500328	8140.620476	3301.020233	7940.060581	5313.920399	9069.060654	3203.260242	13546.80099	14586.12111	2915.960178	1905.96014	4135.440269	13694.2809	16593.6413	15312.32108	4333.940262	2898.7202	2544.880169	2586.300224	2805.860203	2293.260147	3821.720203
TAG(50:1)_MRM_852.8 -> 579.8	1295.42009	1417.160114	1083.900066	908.7400665	1611.060127	1695.140106	1133.840084	1517.380081	1183.080082	922.8600693	1007.320068	1513.760094	1105.140083	1645.340126	1192.700077	1067.640064	1926.240147	2046.860146	3788.760262	5650.500381	3479.780235	2188.500134	3447.840263	4338.100327	3825.360226	4185.640305	3346.580231	5959.800499	13867.18091	4561.340294	11430.94084	8296.840553	18118.92133	4767.660332	24333.12164	32195.08228	3874.000275	2746.040184	6214.480492	22821.10207	28132.80176	28357.44239	6095.260483	3824.980297	3691.20026	3157.780228	3266.320221	3315.940205	6345.380501
TAG(52:5)_MRM_870.8 -> 599.8	573.800045	618.640049	578.1800423	603.3000412	571.7400322	662.380043	609.3200378	602.5800438	681.5200539	590.1800461	581.380043	800.3600616	582.9000397	861.3600655	600.9400482	615.3400459	1139.620083	1125.540089	1695.200123	2682.300217	1450.280098	1148.140087	1534.16011	1661.880123	1489.620098	1630.020111	1627.200123	1739.74012	11385.8409	1569.360111	4079.900284	8417.740486	12227.44078	1644.920105	11443.92073	20554.18124	1363.720093	1265.680084	4060.100281	13962.161	11478.42083	10436.56064	1667.520126	1427.300098	1539.380104	1331.020088	1476.900108	1303.840092	2864.020195
TAG(52:4)_MRM_872.8 -> 573.8	992.3000755	794.9600677	794.8400574	648.8000412	948.3400803	1088.360077	706.4200478	1279.620094	1044.840073	852.5800629	1033.940071	2392.340172	751.7400398	2550.180202	1094.62009	1110.32008	1750.120129	1929.520142	4039.220253	9391.960655	3854.700211	2094.400135	2875.220211	4396.440323	3391.540283	5190.400375	3819.980255	6851.46048	76378.48567	4659.220367	32342.9224	44629.64346	87532.54607	3999.26025	84529.86743	123780.9882	3868.520241	2893.120213	21526.54173	84500.86649	100577.6476	104936.6057	4703.060341	4027.320312	3677.180283	3010.100201	3853.480259	2940.900238	12634.50086
TAG(52:4)_MRM_872.8 -> 599.8	919.3400726	764.1400604	914.860054	765.6400604	846.6600761	912.6400604	1022.660084	1323.280094	1434.5201	1183.200081	999.5600777	1775.640141	674.860054	2288.140144	879.1800652	1112.520081	1759.780121	1888.940132	5032.860413	10734.30081	4192.780281	2194.100155	4063.720314	5481.840393	5297.020386	5691.260368	4145.620232	9022.060638	55670.22456	4924.300377	40623.52238	42932.66346	80364.98625	5150.560394	76728.32631	136722.9702	5182.360291	3227.640236	16993.82121	75688.54536	61915.28423	66247.70425	5992.100433	4888.900345	4838.08033	3907.580246	4550.32032	3364.480209	12920.66098
TAG(52:4)_MRM_872.8 -> 601.8	866.4800682	773.720047	679.9600563	711.4800491	726.6000519	847.4600601	789.5800591	968.2400665	1283.020084	1096.080082	807.3800583	1671.740116	687.0000496	1627.920132	981.9000587	858.2800522	1308.520084	1558.180096	2743.520218	7117.800522	2095.160141	1385.5401	2477.660183	2531.080166	2755.80019	2982.020218	2684.120174	4094.920273	36773.84267	2187.340168	12812.82081	23577.18123	45721.30367	2362.560177	44551.0029	62929.2248	2201.800148	1937.840149	12286.00089	48283.24407	54059.12404	56321.26411	2473.960163	2665.320198	2708.380207	2024.260136	2263.060173	2170.900154	6966.780491
TAG(52:3)_MRM_874.8 -> 575.8	4540.200317	2409.520149	2756.720154	2341.720154	3919.940262	5159.120342	3005.380203	5978.420441	4587.040325	2781.520191	3903.340282	13942.24105	1925.940125	13802.78101	3554.140274	4400.040344	5060.28035	6902.200481	22231.16171	52468.18311	18718.68134	5556.860428	17886.42133	23652.06171	20236.08151	24407.14166	18510.54138	38541.90283	404426.8863	21578.9014	324816.6637	236494.9964	503283.493	23326.92151	541750.004	805900.4426	20649.9614	11601.18088	121541.7501	514626.5679	698719.08	703208.615	26802.50165	20115.04138	20892.40137	14101.10115	17547.72128	14408.50098	66218.20428
TAG(52:3)_MRM_874.8 -> 601.8	2929.900181	1473.800087	1134.160084	1200.500076	2474.980209	2837.760208	1934.460133	3872.360332	3016.680214	2478.180149	2105.500122	7869.320641	1710.680119	8241.520546	2350.440166	2098.860172	3368.52026	4722.840302	16066.42111	39611.54297	13081.98087	4664.800327	12405.4809	16995.80124	14589.46091	16614.46121	13316.14093	30559.68195	214597.6517	15884.94119	186190.892	153689.4301	274691.8594	16772.82117	311184.8619	505210.5807	15057.52112	8439.140617	67582.82489	294198.9974	339037.9295	347532.0219	20826.90158	15894.241	14919.20102	11008.50087	13181.02089	11518.26085	48813.42398
TAG(52:3)_MRM_874.8 -> 603.8	1356.780075	1023.580078	845.8000679	1165.720078	1275.340076	1199.100082	992.2400665	1279.960087	1449.020084	1190.600098	1280.440098	2462.920185	961.5400734	1737.200123	1247.220085	1463.640118	1485.340107	1819.780144	2897.040184	8381.02063	2469.020184	1692.840107	2366.300182	3471.880245	3479.500259	3521.420265	3122.020176	6480.260483	45379.36249	3823.180279	22971.3018	25924.58189	63639.30407	3245.640228	62242.20483	82565.72707	3139.800201	2324.900169	14704.40088	62627.4241	95038.92693	97043.46611	3623.700237	3295.56023	2887.400215	2392.860168	2613.78019	2627.680195	10441.14077
TAG(52:1)_MRM_878.8 -> 577.8	4145.260307	1892.060123	2983.60022	2037.160152	4522.060318	4094.980324	2230.300163	5000.580383	2050.260101	1823.140125	1956.520157	6909.96051	1741.240128	6457.540424	2166.040138	2198.440155	2620.340195	2970.420185	8198.640564	11510.64078	6717.68045	3751.260269	6391.980408	7730.340561	6334.10041	7321.420521	5942.620369	11843.00079	61183.70438	9208.4207	150566.8719	31697.34198	80054.66551	9354.020721	118233.3283	164758.9114	6533.980469	5025.420372	24670.28159	105150.3279	177994.8114	179180.1514	14473.04099	7765.520584	7750.660553	5190.120323	7323.040558	5783.28038	15730.881
TAG(52:1)_MRM_878.8 -> 579.8	4568.200294	2670.300209	2767.320183	1981.80011	4545.980286	5100.900406	2728.440178	5256.640305	2943.860237	1768.280144	2356.140171	8809.900558	1944.880131	7608.500477	2552.260178	2380.220192	3251.920231	3412.740181	10560.84068	17929.88138	8812.580582	3957.380318	8720.880615	10863.16068	9368.640732	9788.80069	8264.96048	15959.70114	98879.12805	13140.16104	231998.6751	55833.10391	126460.4891	13080.68094	189893.7549	259009.7995	9174.220718	6514.160423	37930.26288	170825.4333	270109.8988	285197.6787	17679.74136	10943.74069	10788.18079	6940.920433	9232.620594	8083.200623	27332.242
TAG(52:1)_MRM_878.8 -> 605.8	2084.960121	1820.44014	1377.780106	1532.060135	2575.760193	2209.060146	1356.640106	2755.06023	1749.740139	1129.800091	1237.980099	3502.960274	1373.860096	2641.520191	1802.260143	1182.200073	1791.640125	1849.860146	4363.340309	7011.800491	3370.180214	1937.100109	3416.280266	3911.320274	3708.760223	3760.700253	3740.180267	6356.780441	28436.96147	5217.72036	58262.14369	15370.52084	36228.94276	5290.600334	56264.32375	76150.56554	3980.720303	2665.340179	12270.48071	51777.22351	83092.28612	83533.24537	7567.220634	4527.56031	4433.560295	3501.260254	4262.220284	3788.100266	9887.200859
TAG(52:0)_MRM_880.8 -> 579.8	982.4000664	750.3200569	779.8400574	772.5000572	1093.160072	1073.200073	717.9200516	1192.700081	808.040062	710.6600456	753.7400436	1032.940063	633.5400352	1153.22007	959.4400635	884.9200554	1576.720119	1442.520119	2026.780132	2362.000183	2233.560158	1503.940121	1912.380123	1877.040138	1874.540138	1816.180138	2071.28014	2554.900196	6025.180382	2671.82021	11728.94078	3499.620266	6168.720413	2186.080147	9289.32061	10723.40072	1922.520119	1677.940117	2991.16024	8370.540653	11710.22084	13459.38091	3075.920208	2113.060135	1883.180122	1684.860107	1865.020126	1930.920139	2560.380199
TAG(54:5)_MRM_898.8 -> 599.8	912.260067	838.7400589	801.9600525	735.0400505	1240.040081	1372.8601	890.7600594	1279.78006	1282.040077	1127.140095	1162.100063	2157.260178	907.0200615	1928.720131	912.4600716	1158.940071	2186.560162	1798.760124	6704.920532	13222.20081	5194.320396	2272.020157	4538.080368	6785.780441	6298.060455	6998.340546	5765.080399	9546.9207	93915.56711	5597.980392	48592.26331	73998.60597	109970.9684	6544.7005	114801.6058	194566.9147	6017.020378	4044.42028	28416.80188	117402.0488	113752.746	120636.108	6979.960526	5589.160423	6076.060425	4705.980354	5285.940376	4488.240318	17689.14117
TAG(54:5)_MRM_898.8 -> 601.8	792.0200653	918.16008	688.8000526	734.2000656	785.7400627	921.840065	871.6600723	1349.840076	1291.7201	1169.16008	887.0800667	1729.160133	580.6400375	1871.720123	822.3600693	960.7800674	2319.040157	2219.74017	6430.500458	12093.66089	4555.040318	2601.200169	4428.340298	6415.640457	5236.100372	6403.440468	5216.620377	8581.960571	84499.70665	5831.040367	49183.52381	69401.88448	101330.9067	6463.480476	108612.3465	189387.5903	5454.680393	3964.660263	26080.70207	116107.2471	99965.16673	109043.6686	6122.220413	5357.120377	5818.000374	4156.200283	4936.460335	4635.64032	16417.02101
TAG(54:4)_MRM_900.8 -> 599.8	672.5400429	695.0800476	686.1400452	665.0000534	736.6600609	727.1800613	632.300045	914.2800636	843.2000504	654.6000481	700.3400421	936.1200676	677.9400406	704.5800591	692.8800468	776.8000565	1268.600082	1366.340103	2397.620163	3374.540222	1780.760132	1286.300083	2002.380157	2402.260178	1947.100151	2092.880157	1756.980118	2931.200172	14832.44101	2388.600159	13755.24113	10682.66062	17133.52145	2314.440151	20294.1613	33298.76266	2185.620159	1816.140133	5874.3605	17513.92109	17833.64135	19453.98126	2225.460152	2144.940166	2154.000156	1886.340111	2334.460171	1808.160137	3662.080257
TAG(54:4)_MRM_900.8 -> 601.8	1700.280128	1477.800106	956.6600647	1160.860088	1799.920124	1991.360107	1945.600155	2607.82016	2410.180202	1602.82011	1819.560139	4105.780281	1287.660099	4156.520298	1710.060123	1855.060135	3196.600208	3784.140244	11795.38071	27331.58182	8910.860641	3928.540287	8452.560654	11377.58087	10282.90068	11446.56082	9190.820732	16911.44106	184340.2722	10202.42078	90605.12524	126733.2093	208078.6341	11013.26074	262314.4837	362789.9652	10314.10076	5684.400452	59369.36462	238002.6161	318104.0612	339440.9268	11649.18088	9934.040665	9584.780594	7645.220444	9370.120583	7685.780548	35961.88223
TAG(54:3)_MRM_902.8 -> 601.8	864.8400688	901.5000687	816.6000519	685.9600449	799.5400543	1088.140068	770.0600548	1231.60009	954.1600571	782.7800598	1052.800076	1329.140091	789.5600586	973.6200638	939.4200706	1001.680065	1318.480087	1473.920086	3084.70023	5752.980381	2627.300201	1677.360111	2537.860176	3323.620247	2666.020184	2860.080204	2497.38018	4098.140308	21227.24142	3630.320274	21811.18175	15600.54113	27850.16235	2658.700195	36353.26207	55150.50427	3385.300228	2014.020138	9567.240715	31552.40214	48590.86298	49456.90386	3709.680264	2751.62019	3248.680214	2373.460182	2620.820183	2366.700169	6178.580383
TAG(54:1)_MRM_906.8 -> 577.8	638.9600372	624.4800453	676.4600449	678.300045	640.6600456	731.8000526	870.0800667	650.9000435	631.8400459	597.2200432	598.4200401	794.0200539	726.4000473	688.0600586	698.9800491	606.5400429	1152.820072	1168.520084	1170.900085	1618.18013	1156.260082	1158.88007	1170.960075	1382.600101	1669.560108	1461.220089	1522.880112	1695.620106	2443.580154	1244.60009	4843.760372	1796.880119	2249.04015	1386.440102	2671.800198	4008.200272	1299.580093	1117.42009	1479.580109	2234.720173	2949.040173	3141.72023	1545.760117	1273.60009	1329.000099	1350.980095	1288.76009	1244.740089	2413.120174
TAG(54:1)_MRM_906.8 -> 607.8	962.6400604	833.6800652	691.3200417	957.1400757	1239.460102	850.0000572	744.1000595	1070.88007	766.1000481	893.7200546	745.5800438	1096.540066	911.500061	1016.66008	957.3600807	1084.420067	1261.880093	1378.060101	1699.260117	2268.400177	1424.400105	1284.400093	1505.840118	1798.940136	1603.320126	1430.940098	1665.620106	1705.860126	4536.060333	1880.020153	10713.06073	3532.280243	6389.660473	1953.960144	10286.82059	11535.90083	1542.320103	1328.840076	2572.84016	8347.160606	15169.06122	16920.50133	2303.040169	1504.860115	1468.920113	1393.700104	1525.340122	1474.420113	2491.380169
TAG(58:9)_MRM_946.8 -> 647.8	580.4000397	578.4800453	616.0400505	653.1400452	606.1200447	581.0600357	631.9200478	575.2800446	575.500042	580.4800415	573.1600456	573.5800362	573.320034	578.0000381	585.8400421	602.2600327	1076.560078	1072.780079	1071.140087	1157.920086	1084.400078	1067.920078	1091.400074	1086.600067	1120.84008	1090.280075	1064.700073	1081.720085	1160.980083	1075.980087	1214.800079	1110.580078	1135.680073	1104.020073	1134.700085	1379.060093	1106.020069	1091.700089	1103.380081	1157.360081	1175.720097	1217.280087	1196.720078	1072.340076	1145.420078	1099.90007	1073.280075	1076.020069	1108.460075
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB	PubChem	KEGG
Acetyl-carnitine	HMDB0000201	1	C02571
Butyrylcarnitine	HMDB0002013	439829	C02862
palmitoleic acid	HMDB0003229	445638	C08362
EPA	HMDB0001999	446284	C06428
arachidonic acid	HMDB0001043	444899	C00219
sebacoylcarnitine		71464537
(5Z,8Z)-tetradecadienoylcarnitine		71464539
(5Z)-13-carboxytridec-5-enoylcarnitine		71464551
(9Z,12Z)-3-hydroxyhexadecadienoylcarnitine		71464484
Melissic acid	HMDB0030925	10471
3-hydroxyarachidonoylcarnitine		71464596
CE(12:0)	HMDB0002262
CE(16:1)	HMDB0000885
CE(18:0)	HMDB0062461
CE(20:0)	HMDB0006740
CE(22:0)	HMDB0006727
PC (36:8)
SM (d16:1/24:1)	HMDB0011694
TAG(48:3)_MRM_818.8 -> 519.8
TAG(48:3)_MRM_818.8 -> 521.8
TAG(48:2)_MRM_820.8 -> 521.8
TAG(48:2)_MRM_820.8 -> 523.8
TAG(48:2)_MRM_820.8 -> 547.8
TAG(48:2)_MRM_820.8 -> 549.8
TAG(48:1)_MRM_822.8 -> 521.8
TAG(48:1)_MRM_822.8 -> 523.8
TAG(48:1)_MRM_822.8 -> 525.8
TAG(48:1)_MRM_822.8 -> 549.8
TAG(48:1)_MRM_822.8 -> 551.8
TAG(48:0)_MRM_824.8 -> 523.8
TAG(48:0)_MRM_824.8 -> 551.8
TAG(50:4)_MRM_846.8 -> 573.8
TAG(50:4)_MRM_846.8 -> 575.8
TAG(50:3)_MRM_848.8 -> 547.8
TAG(50:2)_MRM_850.8 -> 549.8
TAG(50:2)_MRM_850.8 -> 551.8
TAG(50:2)_MRM_850.8 -> 577.8
TAG(50:1)_MRM_852.8 -> 551.8
TAG(50:1)_MRM_852.8 -> 579.8
TAG(52:5)_MRM_870.8 -> 599.8
TAG(52:4)_MRM_872.8 -> 573.8
TAG(52:4)_MRM_872.8 -> 599.8
TAG(52:4)_MRM_872.8 -> 601.8
TAG(52:3)_MRM_874.8 -> 575.8
TAG(52:3)_MRM_874.8 -> 601.8
TAG(52:3)_MRM_874.8 -> 603.8
TAG(52:1)_MRM_878.8 -> 577.8
TAG(52:1)_MRM_878.8 -> 579.8
TAG(52:1)_MRM_878.8 -> 605.8
TAG(52:0)_MRM_880.8 -> 579.8
TAG(54:5)_MRM_898.8 -> 599.8
TAG(54:5)_MRM_898.8 -> 601.8
TAG(54:4)_MRM_900.8 -> 599.8
TAG(54:4)_MRM_900.8 -> 601.8
TAG(54:3)_MRM_902.8 -> 601.8
TAG(54:1)_MRM_906.8 -> 577.8
TAG(54:1)_MRM_906.8 -> 607.8
TAG(58:9)_MRM_946.8 -> 647.8
METABOLITES_END
#END