#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