{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002844","ANALYSIS_ID":"AN004658","VERSION":"1","CREATED_ON":"September 1, 2023, 7:22 am"},

"PROJECT":{"PROJECT_TITLE":"Leukemia inhibitory factor suppresses hepatic de novo lipogenesis and induces cachexia","PROJECT_SUMMARY":"We performed metabolomic analysis to measure polar and lipid metabolites in the serum from TgLC and TgL mice with Tamoxifen (TAM) injection. We compared the levels of lipid metabolites in the liver from TgLC and TgL mice with TAM injection. The lipid metabolites levels in the liver from Balb/c mice bearing C26 or C26-LIF KO tumors were also measured. Mice under both fed and fasted conditions were included. To investigate whether fenofibrate can restore hepatic lipid homeostasis, TgLC mice were fed with a regular chow or fenofibrate diet. Lipid metabolites in liver tissues were analyzed after TAM injection. A similar effect of fenofibrate on lipid metabolites was observed in C26 tumor-bearing mice.","INSTITUTE":"Rutgers University","DEPARTMENT":"Department of Radiation Oncology","LAST_NAME":"Hu","FIRST_NAME":"Wenwei","ADDRESS":"195 Little Albany St, New Brunswick, NJ 08901","EMAIL":"wh221@cinj.rutgers.edu","PHONE":"7322356169"},

"STUDY":{"STUDY_TITLE":"lipid annotation","STUDY_SUMMARY":"We measure lipid metabolites in the serum from TgLC and TgL mice with Tamoxifen (TAM) injection.","INSTITUTE":"Rutgers University","LAST_NAME":"Hu","FIRST_NAME":"Wenwei","ADDRESS":"195 Little Albany St, New Brunswick, NJ 08901","EMAIL":"wh221@cinj.rutgers.edu","PHONE":"7322356169","STUDY_COMMENTS":"study under projectID: PR001766"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"WT_ddMS2",
"Factors":{"Genotype":"TgL"},
"Additional sample data":{"RAW_FILE_NAME":"WT_ddMS2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"LIF_ddMS2",
"Factors":{"Genotype":"TgLC"},
"Additional sample data":{"RAW_FILE_NAME":"LIF_ddMS2.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Whole blood was collected and centrifuged at 9000 rpm for 10 minutes. The supernatant is serum. Serum was then stored at -80 °C.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"TgL and TgLC mice were injected with Tamoxifen"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"For lipidomic metabolites extraction, 10 μL serum were mixed with 75 μL methanol and 250 μL Methyl tert-butyl ether (MTBE). After shaking for 6 minutes at 4 °C, 62 μL H2O was added and followed by centrifugation for 2 minutes. Supernatants were dried down for further analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Lipidomics method","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um)","SOLVENT_A":"90% water/10% methanol; 34.2 mM acetic acid; 1 mM ammonium acetate","SOLVENT_B":"75% isopropanol/25% methanol; 34.2 mM acetic acid; 1 mM ammonium acetate","FLOW_GRADIENT":"0 min, 25% B; 2 min, 25% B; 5.5 min, 65% B; 12.5 min, 100% B; 19.5 min, 100% B; 20.0 min, 25% B; 30 min, 25% B","FLOW_RATE":"0.2mL/min","COLUMN_TEMPERATURE":"55C"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Positive Ionization mode with ddMS2","CAPILLARY_TEMPERATURE":"300","ION_SOURCE_TEMPERATURE":"360","SPRAY_VOLTAGE":"3500","AUTOMATIC_GAIN_CONTROL":"3000000"},

"MS_METABOLITE_DATA":{
"Units":"Ion counts",

"Data":[{"Metabolite":"CAR(16:0)","LIF_ddMS2":"316815.66","WT_ddMS2":"311466.72"},{"Metabolite":"CAR(18:1)","LIF_ddMS2":"437875.84","WT_ddMS2":"322278.28"},{"Metabolite":"CE_NH4(16:0)","LIF_ddMS2":"1523014","WT_ddMS2":"1356487.12"},{"Metabolite":"CE_NH4(16:1)","LIF_ddMS2":"3010951.25","WT_ddMS2":"1608326.5"},{"Metabolite":"CE_NH4(17:1)","LIF_ddMS2":"553661.5","WT_ddMS2":"419846.34"},{"Metabolite":"CE_NH4(18:0)","LIF_ddMS2":"1272229.62","WT_ddMS2":"324731.5"},{"Metabolite":"CE_NH4(18:1(d7))","LIF_ddMS2":"27250978","WT_ddMS2":"41865180"},{"Metabolite":"CE_NH4(18:1)","LIF_ddMS2":"59702896","WT_ddMS2":"18993786"},{"Metabolite":"CE_NH4(18:2)","LIF_ddMS2":"209098128","WT_ddMS2":"183217712"},{"Metabolite":"CE_NH4(18:3)","LIF_ddMS2":"10100457","WT_ddMS2":"6553301.5"},{"Metabolite":"CE_NH4(20:1)","LIF_ddMS2":"466769.88","WT_ddMS2":"167166.8"},{"Metabolite":"CE_NH4(20:4)","LIF_ddMS2":"156421904","WT_ddMS2":"172893392"},{"Metabolite":"CE_NH4(20:5)","LIF_ddMS2":"25391106","WT_ddMS2":"16880404"},{"Metabolite":"CE_NH4(22:6)","LIF_ddMS2":"84900168","WT_ddMS2":"45961260"},{"Metabolite":"Cer(40:1;2O|18:1;2O/22:0)","LIF_ddMS2":"912957.5","WT_ddMS2":"716220.81"},{"Metabolite":"Cer(42:1;2O|18:1;2O/24:0)","LIF_ddMS2":"2478680","WT_ddMS2":"1477102.62"},{"Metabolite":"Cer(42:2;2O|18:1;2O/24:1)","LIF_ddMS2":"1815037.62","WT_ddMS2":"965373"},{"Metabolite":"DG_Na(37:7)","LIF_ddMS2":"199755856","WT_ddMS2":"240251728"},{"Metabolite":"DG_Na(42:4)","LIF_ddMS2":"348507.75","WT_ddMS2":"361513.34"},{"Metabolite":"DG_NH4(15:0_18:1(d7))","LIF_ddMS2":"29342706","WT_ddMS2":"34207396"},{"Metabolite":"DG_NH4(32:0|16:0_16:0)","LIF_ddMS2":"1610664.38","WT_ddMS2":"2151376.75"},{"Metabolite":"DG_NH4(32:1|16:0_16:1)","LIF_ddMS2":"1536043.88","WT_ddMS2":"1683579.88"},{"Metabolite":"DG_NH4(34:0|16:0_18:0)","LIF_ddMS2":"1299164.62","WT_ddMS2":"2118331"},{"Metabolite":"DG_NH4(34:1|16:0_18:1)","LIF_ddMS2":"4438111.5","WT_ddMS2":"5311420"},{"Metabolite":"DG_NH4(34:2|16:0_18:2)","LIF_ddMS2":"4493902.5","WT_ddMS2":"5452569.5"},{"Metabolite":"DG_NH4(36:0|18:0_18:0)","LIF_ddMS2":"935608.56","WT_ddMS2":"1576590.62"},{"Metabolite":"DG_NH4(36:1|18:0_18:1)","LIF_ddMS2":"674371.06","WT_ddMS2":"1007877.69"},{"Metabolite":"DG_NH4(36:2|18:1_18:1)","LIF_ddMS2":"2578557","WT_ddMS2":"3389197"},{"Metabolite":"DG_NH4(36:3|18:1_18:2)","LIF_ddMS2":"4304712","WT_ddMS2":"4694797"},{"Metabolite":"DG_NH4(36:4|18:2_18:2)","LIF_ddMS2":"1853099.12","WT_ddMS2":"1914466"},{"Metabolite":"DG_NH4(38:6|18:2_20:4)","LIF_ddMS2":"2410744.25","WT_ddMS2":"688907.25"},{"Metabolite":"DG_NH4(40:7|18:1_22:6)","LIF_ddMS2":"2404934","WT_ddMS2":"437181.91"},{"Metabolite":"DG_NH4(40:8|18:2_22:6)","LIF_ddMS2":"3209128","WT_ddMS2":"343864"},{"Metabolite":"HexCer(34:1;2O|18:1;2O/16:0)","LIF_ddMS2":"1839597.38","WT_ddMS2":"917193.81"},{"Metabolite":"HexCer(42:1;2O|18:1;2O/24:0)","LIF_ddMS2":"1047595.94","WT_ddMS2":"878979.69"},{"Metabolite":"HexCer(42:2;2O|18:1;2O/24:1)","LIF_ddMS2":"1927583.38","WT_ddMS2":"1629389.88"},{"Metabolite":"LPC(14:0/0:0)","LIF_ddMS2":"156295.5","WT_ddMS2":"372928"},{"Metabolite":"LPC(15:0/0:0)","LIF_ddMS2":"455646.59","WT_ddMS2":"739871.94"},{"Metabolite":"LPC(16:0)","LIF_ddMS2":"109565464","WT_ddMS2":"147786512"},{"Metabolite":"LPC(16:0/0:0)","LIF_ddMS2":"109565464","WT_ddMS2":"147786512"},{"Metabolite":"LPC(16:1/0:0)","LIF_ddMS2":"671865.56","WT_ddMS2":"1209499.62"},{"Metabolite":"LPC(17:0/0:0)","LIF_ddMS2":"1691975.38","WT_ddMS2":"2070952.5"},{"Metabolite":"LPC(18:0)","LIF_ddMS2":"118850504","WT_ddMS2":"87290648"},{"Metabolite":"LPC(18:0/0:0)","LIF_ddMS2":"118850504","WT_ddMS2":"87290648"},{"Metabolite":"LPC(18:1(d7))","LIF_ddMS2":"52249984","WT_ddMS2":"54293696"},{"Metabolite":"LPC(18:1)","LIF_ddMS2":"12401571","WT_ddMS2":"27160030"},{"Metabolite":"LPC(18:1/0:0)","LIF_ddMS2":"12401571","WT_ddMS2":"27160030"},{"Metabolite":"LPC(18:2)","LIF_ddMS2":"28659144","WT_ddMS2":"106992216"},{"Metabolite":"LPC(18:2/0:0)","LIF_ddMS2":"28659144","WT_ddMS2":"106992216"},{"Metabolite":"LPC(18:3/0:0)","LIF_ddMS2":"7282808","WT_ddMS2":"9050372"},{"Metabolite":"LPC(19:0/0:0)","LIF_ddMS2":"623522.19","WT_ddMS2":"779268.94"},{"Metabolite":"LPC(20:0/0:0)","LIF_ddMS2":"349748.41","WT_ddMS2":"350000.22"},{"Metabolite":"LPC(20:1/0:0)","LIF_ddMS2":"566028","WT_ddMS2":"675091.06"},{"Metabolite":"LPC(20:2/0:0)","LIF_ddMS2":"255470.08","WT_ddMS2":"536129.81"},{"Metabolite":"LPC(20:3/0:0)","LIF_ddMS2":"8255572","WT_ddMS2":"6034877.5"},{"Metabolite":"LPC(20:4/0:0)","LIF_ddMS2":"4217994.5","WT_ddMS2":"16718307"},{"Metabolite":"LPC(20:5/0:0)","LIF_ddMS2":"1989834.5","WT_ddMS2":"6693405.5"},{"Metabolite":"LPC(22:0/0:0)","LIF_ddMS2":"233667.14","WT_ddMS2":"254319.12"},{"Metabolite":"LPC(22:6/0:0)","LIF_ddMS2":"4246546","WT_ddMS2":"10149881"},{"Metabolite":"LPC(24:0/0:0)","LIF_ddMS2":"424348.22","WT_ddMS2":"488647.09"},{"Metabolite":"LPC(O-16:0)","LIF_ddMS2":"579855.06","WT_ddMS2":"797292.19"},{"Metabolite":"LPC(O-18:1)","LIF_ddMS2":"358016.66","WT_ddMS2":"313402.72"},{"Metabolite":"LPC_Na(16:0)","LIF_ddMS2":"7282808","WT_ddMS2":"9015135"},{"Metabolite":"LPC_Na(18:0)","LIF_ddMS2":"8237798.5","WT_ddMS2":"6006415.5"},{"Metabolite":"LPC_Na(18:1)","LIF_ddMS2":"4217994.5","WT_ddMS2":"16718307"},{"Metabolite":"LPC_Na(18:2)","LIF_ddMS2":"1989834.5","WT_ddMS2":"6693405.5"},{"Metabolite":"LPC_Na(20:4)","LIF_ddMS2":"309746.19","WT_ddMS2":"956920.81"},{"Metabolite":"LPC_Na(22:6)","LIF_ddMS2":"250755.05","WT_ddMS2":"598805.44"},{"Metabolite":"LPE(16:0)","LIF_ddMS2":"2234225.75","WT_ddMS2":"1989744.62"},{"Metabolite":"LPE(18:0)","LIF_ddMS2":"3143458.75","WT_ddMS2":"2645006.5"},{"Metabolite":"LPE(18:1(d7))","LIF_ddMS2":"6719987.5","WT_ddMS2":"7169399.5"},{"Metabolite":"LPE(18:1)","LIF_ddMS2":"449281.78","WT_ddMS2":"755209.25"},{"Metabolite":"LPE(18:2)","LIF_ddMS2":"1250486","WT_ddMS2":"2703024.75"},{"Metabolite":"LPE(20:4)","LIF_ddMS2":"863398.31","WT_ddMS2":"1980206.62"},{"Metabolite":"LPE(22:6)","LIF_ddMS2":"1319703.88","WT_ddMS2":"2813326.25"},{"Metabolite":"MG_NH4(16:0)","LIF_ddMS2":"958832.19","WT_ddMS2":"6358772.5"},{"Metabolite":"MG_NH4(18:0)","LIF_ddMS2":"2300387.75","WT_ddMS2":"8300133.5"},{"Metabolite":"MG_NH4(18:1)","LIF_ddMS2":"376618.41","WT_ddMS2":"654198.06"},{"Metabolite":"MG_NH4(18:2)","LIF_ddMS2":"814746.25","WT_ddMS2":"1281420.12"},{"Metabolite":"NAE(16:0)","LIF_ddMS2":"235619.05","WT_ddMS2":"251091.33"},{"Metabolite":"NAE(16:1)","LIF_ddMS2":"3513134","WT_ddMS2":"385015.03"},{"Metabolite":"NAE(16:2)","LIF_ddMS2":"8341509.5","WT_ddMS2":"730378"},{"Metabolite":"NAE(16:3)","LIF_ddMS2":"294616.59","WT_ddMS2":"24538.86"},{"Metabolite":"NAE(16:4)","LIF_ddMS2":"364087.03","WT_ddMS2":"20340.15"},{"Metabolite":"NAE(18:0)","LIF_ddMS2":"282461.91","WT_ddMS2":"294176.47"},{"Metabolite":"NAE(20:0)","LIF_ddMS2":"389754.66","WT_ddMS2":"387135.59"},{"Metabolite":"NAE(20:1)","LIF_ddMS2":"1335811.62","WT_ddMS2":"194655.58"},{"Metabolite":"NAE(20:2)","LIF_ddMS2":"1650682.12","WT_ddMS2":"248493.36"},{"Metabolite":"NAE(22:0)","LIF_ddMS2":"578297.31","WT_ddMS2":"602095.38"},{"Metabolite":"PC(30:0)","LIF_ddMS2":"785815.44","WT_ddMS2":"1085490.5"},{"Metabolite":"PC(32:0)","LIF_ddMS2":"14848043","WT_ddMS2":"22955000"},{"Metabolite":"PC(32:1)","LIF_ddMS2":"4150922","WT_ddMS2":"6964016"},{"Metabolite":"PC(32:2)","LIF_ddMS2":"872885.75","WT_ddMS2":"1783146.5"},{"Metabolite":"PC(33:2)","LIF_ddMS2":"7617010.5","WT_ddMS2":"5769838.5"},{"Metabolite":"PC(34:0)","LIF_ddMS2":"3095584","WT_ddMS2":"10721979"},{"Metabolite":"PC(34:1)","LIF_ddMS2":"177625584","WT_ddMS2":"187032400"},{"Metabolite":"PC(34:2)","LIF_ddMS2":"574958400","WT_ddMS2":"663805888"},{"Metabolite":"PC(34:3)","LIF_ddMS2":"8617012","WT_ddMS2":"15620103"},{"Metabolite":"PC(35:1)","LIF_ddMS2":"1755454.38","WT_ddMS2":"2737277.25"},{"Metabolite":"PC(35:2)","LIF_ddMS2":"13107497","WT_ddMS2":"16715812"},{"Metabolite":"PC(36:1)","LIF_ddMS2":"64637236","WT_ddMS2":"55676708"},{"Metabolite":"PC(36:2)","LIF_ddMS2":"541138496","WT_ddMS2":"555490624"},{"Metabolite":"PC(36:4)","LIF_ddMS2":"83733104","WT_ddMS2":"151816480"},{"Metabolite":"PC(37:2)","LIF_ddMS2":"5185334","WT_ddMS2":"7449768.5"},{"Metabolite":"PC(37:4)","LIF_ddMS2":"2731972","WT_ddMS2":"3877044.75"},{"Metabolite":"PC(38:2)","LIF_ddMS2":"4493335.5","WT_ddMS2":"6216328"},{"Metabolite":"PC(38:4)","LIF_ddMS2":"132878056","WT_ddMS2":"133524696"},{"Metabolite":"PC(38:5)","LIF_ddMS2":"22814176","WT_ddMS2":"29270474"},{"Metabolite":"PC(38:6)","LIF_ddMS2":"170707120","WT_ddMS2":"126113800"},{"Metabolite":"PC(38:7)","LIF_ddMS2":"1827208","WT_ddMS2":"3242372"},{"Metabolite":"PC(39:6)","LIF_ddMS2":"3041646.75","WT_ddMS2":"2264875"},{"Metabolite":"PC(40:6)","LIF_ddMS2":"135364832","WT_ddMS2":"61330796"},{"Metabolite":"PC(40:8)","LIF_ddMS2":"2465209","WT_ddMS2":"3035855.25"},{"Metabolite":"PC(O-34:1)","LIF_ddMS2":"3242667.25","WT_ddMS2":"3952992.25"},{"Metabolite":"PC(O-34:2)","LIF_ddMS2":"2034972.38","WT_ddMS2":"3904251.25"},{"Metabolite":"PC(O-34:3)","LIF_ddMS2":"962791.94","WT_ddMS2":"1708797.62"},{"Metabolite":"PC(O-36:2)","LIF_ddMS2":"1335806.88","WT_ddMS2":"2035647.38"},{"Metabolite":"PC(O-36:4)","LIF_ddMS2":"4824452.5","WT_ddMS2":"8238436"},{"Metabolite":"PC(O-36:5)","LIF_ddMS2":"2154867.75","WT_ddMS2":"2792608"},{"Metabolite":"PC(O-38:4)","LIF_ddMS2":"1604051.62","WT_ddMS2":"2693054.25"},{"Metabolite":"PC(O-38:5)","LIF_ddMS2":"4321523.5","WT_ddMS2":"6031040.5"},{"Metabolite":"PC(O-38:6)","LIF_ddMS2":"4215635.5","WT_ddMS2":"4639539.5"},{"Metabolite":"PC(O-39:3)","LIF_ddMS2":"516569.59","WT_ddMS2":"359166.88"},{"Metabolite":"PC(O-40:7)","LIF_ddMS2":"2375316.25","WT_ddMS2":"2509703.5"},{"Metabolite":"PC_Na(34:2)","LIF_ddMS2":"12497131","WT_ddMS2":"30217914"},{"Metabolite":"PC_Na(36:2)","LIF_ddMS2":"25013666","WT_ddMS2":"29270474"},{"Metabolite":"PC_Na(36:4)","LIF_ddMS2":"1827208","WT_ddMS2":"3242372"},{"Metabolite":"PC_Na(36:5)","LIF_ddMS2":"607639.25","WT_ddMS2":"1366398.12"},{"Metabolite":"PC_Na(38:4)","LIF_ddMS2":"8791373","WT_ddMS2":"7764286.5"},{"Metabolite":"PC_Na(38:6)","LIF_ddMS2":"5097919.5","WT_ddMS2":"3545349.25"},{"Metabolite":"PC_Na(40:6)","LIF_ddMS2":"2857720.75","WT_ddMS2":"1109877.62"},{"Metabolite":"PE(15:0_18:1(d7))","LIF_ddMS2":"6228322.5","WT_ddMS2":"6622388"},{"Metabolite":"PE(34:2|16:0_18:2)","LIF_ddMS2":"6724844.5","WT_ddMS2":"1791106.62"},{"Metabolite":"PE(36:2|18:0_18:2)","LIF_ddMS2":"7617010.5","WT_ddMS2":"5769838.5"},{"Metabolite":"PE(36:3)","LIF_ddMS2":"2167775.25","WT_ddMS2":"1330067.25"},{"Metabolite":"PE(36:4)","LIF_ddMS2":"4265820","WT_ddMS2":"1608238.38"},{"Metabolite":"PE(38:4)","LIF_ddMS2":"11346597","WT_ddMS2":"5388235.5"},{"Metabolite":"PE(38:6)","LIF_ddMS2":"12410892","WT_ddMS2":"3472455.25"},{"Metabolite":"PE(40:6)","LIF_ddMS2":"5751494","WT_ddMS2":"2864524"},{"Metabolite":"PE(P-36:4|P-16:0_20:4)","LIF_ddMS2":"974185.31","WT_ddMS2":"2484474"},{"Metabolite":"PE(P-38:6|P-16:0_22:6)","LIF_ddMS2":"2176736.75","WT_ddMS2":"5093440.5"},{"Metabolite":"PE(P-40:4|P-20:0_20:4)","LIF_ddMS2":"1431076.12","WT_ddMS2":"1452074.12"},{"Metabolite":"PE(P-40:6|P-18:0_22:6)","LIF_ddMS2":"2085299.5","WT_ddMS2":"4323810.5"},{"Metabolite":"PE(P-42:6|P-20:0_22:6)","LIF_ddMS2":"728985.69","WT_ddMS2":"1587240.38"},{"Metabolite":"PG_NH4(15:0_18:1(d7))","LIF_ddMS2":"14014672","WT_ddMS2":"16319652"},{"Metabolite":"PI_NH4(34:2)","LIF_ddMS2":"1682957","WT_ddMS2":"2310042.75"},{"Metabolite":"PI_NH4(36:2)","LIF_ddMS2":"1376918","WT_ddMS2":"2948414"},{"Metabolite":"PI_NH4(36:4)","LIF_ddMS2":"2777663.25","WT_ddMS2":"3043705.75"},{"Metabolite":"PI_NH4(38:4)","LIF_ddMS2":"20643858","WT_ddMS2":"23140006"},{"Metabolite":"PI_NH4(38:5)","LIF_ddMS2":"1110681.12","WT_ddMS2":"838486"},{"Metabolite":"SM(18:1;2O/18:1(d9))","LIF_ddMS2":"70365224","WT_ddMS2":"76975928"},{"Metabolite":"SM(32:1;2O|17:0;2O/15:1)","LIF_ddMS2":"873054.69","WT_ddMS2":"619707.06"},{"Metabolite":"SM(33:1;2O)","LIF_ddMS2":"2268727.75","WT_ddMS2":"2149349.25"},{"Metabolite":"SM(34:1;2O)","LIF_ddMS2":"97089784","WT_ddMS2":"42051732"},{"Metabolite":"SM(34:2;2O)","LIF_ddMS2":"7651144","WT_ddMS2":"4441052"},{"Metabolite":"SM(36:1;2O)","LIF_ddMS2":"3657295.25","WT_ddMS2":"5137239.5"},{"Metabolite":"SM(36:2;2O|18:1;2O/18:1)","LIF_ddMS2":"1428119.62","WT_ddMS2":"1777429.62"},{"Metabolite":"SM(40:1;2O)","LIF_ddMS2":"17046370","WT_ddMS2":"10844945"},{"Metabolite":"SM(40:2;2O)","LIF_ddMS2":"5247085.5","WT_ddMS2":"3437604.75"},{"Metabolite":"SM(41:1;2O)","LIF_ddMS2":"4254476","WT_ddMS2":"4655085.5"},{"Metabolite":"SM(41:2;2O)","LIF_ddMS2":"2183228.25","WT_ddMS2":"2600985.25"},{"Metabolite":"SM(42:1;2O|18:1;2O/24:0)","LIF_ddMS2":"16345227","WT_ddMS2":"8894460"},{"Metabolite":"SM(42:2;2O)","LIF_ddMS2":"72851360","WT_ddMS2":"40148484"},{"Metabolite":"SM(42:3;2O)","LIF_ddMS2":"20653260","WT_ddMS2":"12786387"},{"Metabolite":"SM_Na(34:1;2O)","LIF_ddMS2":"6351629.5","WT_ddMS2":"2673712.75"},{"Metabolite":"SM_Na(34:2;2O)","LIF_ddMS2":"633679.31","WT_ddMS2":"353799.97"},{"Metabolite":"SM_Na(42:1;2O)","LIF_ddMS2":"824178.06","WT_ddMS2":"452734.84"},{"Metabolite":"SM_Na(42:2;2O)","LIF_ddMS2":"3004798","WT_ddMS2":"1729431.12"},{"Metabolite":"ST_H-H2O(27:1;O)","LIF_ddMS2":"269649184","WT_ddMS2":"201081392"},{"Metabolite":"ST_H-H2O(27:2;O)","LIF_ddMS2":"1001740.31","WT_ddMS2":"995481.5"},{"Metabolite":"ST_H-H2O(28:1;O)","LIF_ddMS2":"2761830","WT_ddMS2":"4977903.5"},{"Metabolite":"ST_H-H2O(29:1;O)","LIF_ddMS2":"1057112.12","WT_ddMS2":"2572259"},{"Metabolite":"TG_Na(52:2|16:0_18:1_18:1)","LIF_ddMS2":"1443835","WT_ddMS2":"2161339.5"},{"Metabolite":"TG_Na(52:3|16:0_18:1_18:2)","LIF_ddMS2":"1713849.38","WT_ddMS2":"1974156"},{"Metabolite":"TG_Na(52:4|16:0_18:2_18:2)","LIF_ddMS2":"842466.69","WT_ddMS2":"1603577.88"},{"Metabolite":"TG_Na(54:2|18:0_18:1_18:1)","LIF_ddMS2":"293795.53","WT_ddMS2":"736785.44"},{"Metabolite":"TG_Na(54:3|18:1_18:1_18:1)","LIF_ddMS2":"734798.06","WT_ddMS2":"1288625.75"},{"Metabolite":"TG_Na(54:4|18:1_18:1_18:2)","LIF_ddMS2":"782159.56","WT_ddMS2":"1426977.62"},{"Metabolite":"TG_Na(54:5|18:1_18:2_18:2)","LIF_ddMS2":"456305.75","WT_ddMS2":"1077825.12"},{"Metabolite":"TG_Na(54:6|18:2_18:2_18:2)","LIF_ddMS2":"392661.91","WT_ddMS2":"857828.56"},{"Metabolite":"TG_Na(56:8|16:0_18:2_22:6)","LIF_ddMS2":"1271725.5","WT_ddMS2":"758097.81"},{"Metabolite":"TG_NH4(44:0|13:0_15:0_16:0)","LIF_ddMS2":"540124.19","WT_ddMS2":"691215.69"},{"Metabolite":"TG_NH4(44:1|12:0_16:0_16:1)","LIF_ddMS2":"720279.94","WT_ddMS2":"1077908.12"},{"Metabolite":"TG_NH4(44:2|10:0_16:0_18:2)","LIF_ddMS2":"321422.75","WT_ddMS2":"661398.38"},{"Metabolite":"TG_NH4(45:0|14:0_15:0_16:0)","LIF_ddMS2":"570652.31","WT_ddMS2":"679920.69"},{"Metabolite":"TG_NH4(45:1|14:0_15:0_16:1)","LIF_ddMS2":"909808.81","WT_ddMS2":"975146.81"},{"Metabolite":"TG_NH4(46:0|14:0_16:0_16:0)","LIF_ddMS2":"975582.94","WT_ddMS2":"1277569.88"},{"Metabolite":"TG_NH4(46:1|14:0_16:0_16:1)","LIF_ddMS2":"1732272","WT_ddMS2":"2413677.25"},{"Metabolite":"TG_NH4(46:2|14:0_14:1_18:1)","LIF_ddMS2":"1118553.25","WT_ddMS2":"2048336"},{"Metabolite":"TG_NH4(46:3|10:0_18:1_18:2)","LIF_ddMS2":"277063.41","WT_ddMS2":"809417.31"},{"Metabolite":"TG_NH4(47:1|15:0_16:0_16:1)","LIF_ddMS2":"1338596.12","WT_ddMS2":"1533013.62"},{"Metabolite":"TG_NH4(47:2|15:0_15:1_17:1)","LIF_ddMS2":"1079927","WT_ddMS2":"1126505.12"},{"Metabolite":"TG_NH4(48:0|14:0_16:0_18:0)","LIF_ddMS2":"1656778.5","WT_ddMS2":"4481125.5"},{"Metabolite":"TG_NH4(48:1|14:0_16:0_18:1)","LIF_ddMS2":"2787749.25","WT_ddMS2":"6633766.5"},{"Metabolite":"TG_NH4(48:2|14:0_16:0_18:2)","LIF_ddMS2":"2556639.25","WT_ddMS2":"7177070.5"},{"Metabolite":"TG_NH4(48:3|14:0_16:1_18:2)","LIF_ddMS2":"893087.44","WT_ddMS2":"2679196.75"},{"Metabolite":"TG_NH4(48:4|12:0_18:2_18:2)","LIF_ddMS2":"202597","WT_ddMS2":"847973.81"},{"Metabolite":"TG_NH4(49:1|15:0_16:0_18:1)","LIF_ddMS2":"1589203.5","WT_ddMS2":"1931638"},{"Metabolite":"TG_NH4(49:2|15:0_16:1_18:1)","LIF_ddMS2":"2372893","WT_ddMS2":"2925524.25"},{"Metabolite":"TG_NH4(49:3|15:0_16:1_18:2)","LIF_ddMS2":"505766.59","WT_ddMS2":"1072788"},{"Metabolite":"TG_NH4(50:0|16:0_16:0_18:0)","LIF_ddMS2":"1469098.62","WT_ddMS2":"4716041.5"},{"Metabolite":"TG_NH4(50:1|16:0_16:0_18:1)","LIF_ddMS2":"9976535","WT_ddMS2":"29990502"},{"Metabolite":"TG_NH4(50:2|16:0_16:1_18:1)","LIF_ddMS2":"10909205","WT_ddMS2":"35747468"},{"Metabolite":"TG_NH4(50:3|16:0_16:1_18:2)","LIF_ddMS2":"4633339.5","WT_ddMS2":"19815272"},{"Metabolite":"TG_NH4(50:4|14:0_18:2_18:2)","LIF_ddMS2":"1316147.62","WT_ddMS2":"7597220"},{"Metabolite":"TG_NH4(50:5|14:0_18:2_18:3)","LIF_ddMS2":"308434.41","WT_ddMS2":"1940094.12"},{"Metabolite":"TG_NH4(51:1|16:0_17:0_18:1)","LIF_ddMS2":"1076658.88","WT_ddMS2":"1806251.62"},{"Metabolite":"TG_NH4(51:2|16:0_17:1_18:1)","LIF_ddMS2":"1710843.5","WT_ddMS2":"3562603.25"},{"Metabolite":"TG_NH4(51:3|15:0_18:1_18:2)","LIF_ddMS2":"1094265","WT_ddMS2":"2822559.25"},{"Metabolite":"TG_NH4(51:4|15:0_18:2_18:2)","LIF_ddMS2":"425675.25","WT_ddMS2":"1410997.88"},{"Metabolite":"TG_NH4(52:0|16:0_18:0_18:0)","LIF_ddMS2":"1146509.62","WT_ddMS2":"1191384.38"},{"Metabolite":"TG_NH4(52:1|16:0_18:0_18:1)","LIF_ddMS2":"10075102","WT_ddMS2":"25060170"},{"Metabolite":"TG_NH4(52:2|16:0_18:1_18:1)","LIF_ddMS2":"48937444","WT_ddMS2":"105658528"},{"Metabolite":"TG_NH4(52:3|16:0_18:1_18:2)","LIF_ddMS2":"72047368","WT_ddMS2":"142162976"},{"Metabolite":"TG_NH4(52:4|16:0_18:2_18:2)","LIF_ddMS2":"44550292","WT_ddMS2":"92221376"},{"Metabolite":"TG_NH4(52:5|16:0_18:2_18:3)","LIF_ddMS2":"5835450.5","WT_ddMS2":"24602936"},{"Metabolite":"TG_NH4(52:6|16:1_18:2_18:3)","LIF_ddMS2":"918645.75","WT_ddMS2":"4618301.5"},{"Metabolite":"TG_NH4(52:7|18:1_16:3_18:3)","LIF_ddMS2":"361457.72","WT_ddMS2":"1216045.38"},{"Metabolite":"TG_NH4(53:1|17:0_18:0_18:1)","LIF_ddMS2":"424209.25","WT_ddMS2":"795586.25"},{"Metabolite":"TG_NH4(53:2|16:0_18:1_19:1)","LIF_ddMS2":"1069975.38","WT_ddMS2":"2656216"},{"Metabolite":"TG_NH4(53:3|17:0_18:1_18:2)","LIF_ddMS2":"1752504.38","WT_ddMS2":"3870586.25"},{"Metabolite":"TG_NH4(53:4|17:1_18:1_18:2)","LIF_ddMS2":"943698.19","WT_ddMS2":"2664187.25"},{"Metabolite":"TG_NH4(53:5|18:1_17:2_18:2)","LIF_ddMS2":"275488.91","WT_ddMS2":"1132628.38"},{"Metabolite":"TG_NH4(54:0|16:0_18:0_20:0)","LIF_ddMS2":"340480.84","WT_ddMS2":"729771.94"},{"Metabolite":"TG_NH4(54:1|16:0_20:0_18:1)","LIF_ddMS2":"1318976.88","WT_ddMS2":"3544014.75"},{"Metabolite":"TG_NH4(54:2|16:0_18:1_20:1)","LIF_ddMS2":"6293210.5","WT_ddMS2":"18002864"},{"Metabolite":"TG_NH4(54:3|18:0_18:1_18:2)","LIF_ddMS2":"19639678","WT_ddMS2":"53058896"},{"Metabolite":"TG_NH4(54:4|18:1_18:1_18:2)","LIF_ddMS2":"27858322","WT_ddMS2":"72411280"},{"Metabolite":"TG_NH4(54:5|18:1_18:2_18:2)","LIF_ddMS2":"20262344","WT_ddMS2":"68646176"},{"Metabolite":"TG_NH4(54:6|16:0_18:2_20:4)","LIF_ddMS2":"17092638","WT_ddMS2":"38295236"},{"Metabolite":"TG_NH4(54:6|18:1_18:2_18:3)","LIF_ddMS2":"17092638","WT_ddMS2":"38295236"},{"Metabolite":"TG_NH4(54:7|18:2_18:2_18:3)","LIF_ddMS2":"7812770.5","WT_ddMS2":"12723219"},{"Metabolite":"TG_NH4(54:8|16:1_18:2_20:5)","LIF_ddMS2":"1392071.12","WT_ddMS2":"2778906.75"},{"Metabolite":"TG_NH4(55:1|16:0_21:0_18:1)","LIF_ddMS2":"611751.06","WT_ddMS2":"2575789"},{"Metabolite":"TG_NH4(55:2|18:0_19:0_18:2)","LIF_ddMS2":"692400.81","WT_ddMS2":"2822675.75"},{"Metabolite":"TG_NH4(55:3|19:0_18:1_18:2)","LIF_ddMS2":"364744.97","WT_ddMS2":"1479124"},{"Metabolite":"TG_NH4(55:7|16:0_18:2_21:5)","LIF_ddMS2":"621671.25","WT_ddMS2":"1003225.19"},{"Metabolite":"TG_NH4(56:1|16:0_22:0_18:1)","LIF_ddMS2":"361389.22","WT_ddMS2":"595582.06"},{"Metabolite":"TG_NH4(56:10|18:2_18:3_20:5)","LIF_ddMS2":"1003805.81","WT_ddMS2":"1524509.62"},{"Metabolite":"TG_NH4(56:2|18:0_18:1_20:1)","LIF_ddMS2":"663454.56","WT_ddMS2":"1747819.5"},{"Metabolite":"TG_NH4(56:3|18:0_20:1_18:2)","LIF_ddMS2":"1606596.88","WT_ddMS2":"4283152.5"},{"Metabolite":"TG_NH4(56:4|18:1_20:1_18:2)","LIF_ddMS2":"2340740.25","WT_ddMS2":"6050620"},{"Metabolite":"TG_NH4(56:5|18:0_18:1_20:4)","LIF_ddMS2":"5007746","WT_ddMS2":"8851849"},{"Metabolite":"TG_NH4(56:6|16:0_18:1_22:5)","LIF_ddMS2":"13257275","WT_ddMS2":"15845708"},{"Metabolite":"TG_NH4(56:7|18:1_18:2_20:4)","LIF_ddMS2":"39625828","WT_ddMS2":"28982634"},{"Metabolite":"TG_NH4(56:8|18:1_18:2_20:5)","LIF_ddMS2":"49259136","WT_ddMS2":"30525530"},{"Metabolite":"TG_NH4(56:9|16:1_18:2_22:6)","LIF_ddMS2":"7928478.5","WT_ddMS2":"7917645.5"},{"Metabolite":"TG_NH4(57:1|16:0_23:0_18:1)","LIF_ddMS2":"234605.48","WT_ddMS2":"257073.27"},{"Metabolite":"TG_NH4(58:1|16:0_24:0_18:1)","LIF_ddMS2":"222297.7","WT_ddMS2":"297049.12"},{"Metabolite":"TG_NH4(58:10|18:1_20:4_20:5)","LIF_ddMS2":"18598114","WT_ddMS2":"13118503"},{"Metabolite":"TG_NH4(58:11|18:2_20:4_20:5)","LIF_ddMS2":"7196087.5","WT_ddMS2":"5572026.5"},{"Metabolite":"TG_NH4(58:2|22:0_18:1_18:1)","LIF_ddMS2":"252029.45","WT_ddMS2":"440623.72"},{"Metabolite":"TG_NH4(58:3|22:0_18:1_18:2)","LIF_ddMS2":"229914.95","WT_ddMS2":"653391.75"},{"Metabolite":"TG_NH4(58:4|18:1_22:1_18:2)","LIF_ddMS2":"346928.59","WT_ddMS2":"666649.5"},{"Metabolite":"TG_NH4(58:6|18:0_18:2_22:4)","LIF_ddMS2":"1436615.5","WT_ddMS2":"1914682"},{"Metabolite":"TG_NH4(58:7|16:0_18:1_24:6)","LIF_ddMS2":"4207975.5","WT_ddMS2":"4283008"},{"Metabolite":"TG_NH4(58:8|18:1_18:1_22:6)","LIF_ddMS2":"15147519","WT_ddMS2":"11046843"},{"Metabolite":"TG_NH4(58:9|18:1_18:2_22:6)","LIF_ddMS2":"25167808","WT_ddMS2":"16529052"},{"Metabolite":"TG_NH4(60:10|18:1_20:4_22:5)","LIF_ddMS2":"2977072.75","WT_ddMS2":"2253897.25"},{"Metabolite":"TG_NH4(60:11|18:1_20:4_22:6)","LIF_ddMS2":"11902784","WT_ddMS2":"7633094.5"},{"Metabolite":"TG_NH4(60:12|18:2_20:4_22:6)","LIF_ddMS2":"21112230","WT_ddMS2":"10415265"},{"Metabolite":"TG_NH4(60:13|18:2_20:5_22:6)","LIF_ddMS2":"9774895","WT_ddMS2":"4708270"},{"Metabolite":"TG_NH4(60:8|18:1_20:1_22:6)","LIF_ddMS2":"1046413.69","WT_ddMS2":"833642.25"},{"Metabolite":"TG_NH4(60:9|18:1_18:2_24:6)","LIF_ddMS2":"1874885.88","WT_ddMS2":"1460555.38"},{"Metabolite":"TG_NH4(62:13|18:1_22:6_22:6)","LIF_ddMS2":"12487725","WT_ddMS2":"6908222.5"},{"Metabolite":"TG_NH4(62:14|18:2_22:6_22:6)","LIF_ddMS2":"18240218","WT_ddMS2":"8189395.5"},{"Metabolite":"TG_NH4(64:16|20:4_22:6_22:6)","LIF_ddMS2":"1109977.62","WT_ddMS2":"881628.31"},{"Metabolite":"TG_NH4(66:18|22:6_22:6_22:6)","LIF_ddMS2":"667132","WT_ddMS2":"652048.19"}],

"Metabolites":[{"Metabolite":"CAR(16:0)","mz":"400.34198","RT":"8.995","Formula":"C23H45NO4","Ontology":"CAR","INCHIKEY":"XOMRRQXKHMYMOC-UHFFFAOYSA-N","SMILES":"O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C"},{"Metabolite":"CAR(18:1)","mz":"426.35739","RT":"9.216","Formula":"C25H47NO4","Ontology":"CAR","INCHIKEY":"IPOLTUVFXFHAHI-UHFFFAOYSA-N","SMILES":"O=C([O-])CC(OC(=O)CCCCCCCC=CCCCCCCCC)C[N+](C)(C)C"},{"Metabolite":"CE_NH4(16:0)","mz":"642.61743","RT":"17.252","Formula":"C43H76O2","Ontology":"CE","INCHIKEY":"BBJQPKLGPMQWBU-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCC"},{"Metabolite":"CE_NH4(16:1)","mz":"640.60205","RT":"16.867","Formula":"C43H74O2","Ontology":"CE","INCHIKEY":"HODJWNWCVNUPAQ-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCC"},{"Metabolite":"CE_NH4(17:1)","mz":"654.61774","RT":"17.11","Formula":"C44H76O2","Ontology":"CE","INCHIKEY":"RLMIGWIAENJHMP-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCC"},{"Metabolite":"CE_NH4(18:0)","mz":"670.64917","RT":"17.747","Formula":"C45H80O2","Ontology":"CE","INCHIKEY":"XHRPOTDGOASDJS-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCCCC"},{"Metabolite":"CE_NH4(18:1(d7))","mz":"675.67786","RT":"17.269","Formula":"C45H71D7O2","Ontology":"CE","INCHIKEY":"RJECHNNFRHZQKU-LCUGTLGDNA-N","SMILES":"[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]"},{"Metabolite":"CE_NH4(18:1)","mz":"668.63306","RT":"17.307","Formula":"C45H78O2","Ontology":"CE","INCHIKEY":"RJECHNNFRHZQKU-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"CE_NH4(18:2)","mz":"666.61877","RT":"16.97","Formula":"C45H76O2","Ontology":"CE","INCHIKEY":"NAACPBBQTFFYQB-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"CE_NH4(18:3)","mz":"664.60132","RT":"16.681","Formula":"C45H74O2","Ontology":"CE","INCHIKEY":"FYMCIBHUFSIWCE-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"CE_NH4(20:1)","mz":"696.66431","RT":"17.755","Formula":"C47H82O2","Ontology":"CE","INCHIKEY":"OWTYWMJVQZQWFH-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"CE_NH4(20:4)","mz":"690.61761","RT":"16.838","Formula":"C47H76O2","Ontology":"CE","INCHIKEY":"HZUAPDDXDDVFOX-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"CE_NH4(20:5)","mz":"688.60162","RT":"16.567","Formula":"C47H74O2","Ontology":"CE","INCHIKEY":"XZFUGMCJZFRBKF-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"CE_NH4(22:6)","mz":"714.61853","RT":"16.718","Formula":"C49H76O2","Ontology":"CE","INCHIKEY":"VOEVEGPMRIYYKC-UHFFFAOYSA-N","SMILES":"O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"Cer(40:1;2O|18:1;2O/22:0)","mz":"622.61188","RT":"14.687","Formula":"C40H79NO3","Ontology":"Cer_NS","INCHIKEY":"KEPQASGDXIEOIL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer(42:1;2O|18:1;2O/24:0)","mz":"650.6449","RT":"14.947","Formula":"C42H83NO3","Ontology":"Cer_NS","INCHIKEY":"ZJVVOYPTFQEGPH-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer(42:2;2O|18:1;2O/24:1)","mz":"648.62891","RT":"14.705","Formula":"C42H81NO3","Ontology":"Cer_NS","INCHIKEY":"HZPUWSUHFOTSAY-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"DG_Na(37:7)","mz":"647.4574","RT":"15.174","Formula":"C40H64O5","Ontology":"DG","INCHIKEY":"HWGDKLDOTMWARD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCCC"},{"Metabolite":"DG_Na(42:4)","mz":"723.58649","RT":"11.858","Formula":"C45H80O5","Ontology":"DG","INCHIKEY":"VHEGSINDELCQNS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC)CO)CCCCCCC"},{"Metabolite":"DG_NH4(15:0_18:1(d7))","mz":"605.58435","RT":"14.332","Formula":"C36H61D7O5","Ontology":"DG","INCHIKEY":"GWAPRYUVSHVZHN-ZYYJJESQNA-N","SMILES":"OC[C@]([H])(OC(CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)COC(CCCCCCCCCCCCCC)=O"},{"Metabolite":"DG_NH4(32:0|16:0_16:0)","mz":"586.54065","RT":"14.433","Formula":"C35H68O5","Ontology":"DG","INCHIKEY":"JEJLGIQLPYYGEE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(32:1|16:0_16:1)","mz":"584.5249","RT":"14.198","Formula":"C35H66O5","Ontology":"DG","INCHIKEY":"ADLOEVQMJKYKSR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(34:0|16:0_18:0)","mz":"614.5719","RT":"14.736","Formula":"C37H72O5","Ontology":"DG","INCHIKEY":"ONCLVQFEAFTXMN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(34:1|16:0_18:1)","mz":"612.55591","RT":"14.517","Formula":"C37H70O5","Ontology":"DG","INCHIKEY":"YEJYLHKQOBOSCP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(34:2|16:0_18:2)","mz":"610.54028","RT":"14.316","Formula":"C37H68O5","Ontology":"DG","INCHIKEY":"SVXWJFFKLMLOHO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(36:0|18:0_18:0)","mz":"642.60211","RT":"15.008","Formula":"C39H76O5","Ontology":"DG","INCHIKEY":"UHUSDOQQWJGJQS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(36:1|18:0_18:1)","mz":"640.58685","RT":"14.801","Formula":"C39H74O5","Ontology":"DG","INCHIKEY":"SAEPUUXWQQNLGN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"DG_NH4(36:2|18:1_18:1)","mz":"638.57141","RT":"14.591","Formula":"C39H72O5","Ontology":"DG","INCHIKEY":"AFSHUZFNMVJNKX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"DG_NH4(36:3|18:1_18:2)","mz":"636.55573","RT":"14.355","Formula":"C39H70O5","Ontology":"DG","INCHIKEY":"BLZVZPYMHLXLHG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"DG_NH4(36:4|18:2_18:2)","mz":"634.54089","RT":"14.118","Formula":"C39H68O5","Ontology":"DG","INCHIKEY":"MQGBAQLIFKSMEM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"DG_NH4(38:6|18:2_20:4)","mz":"658.54108","RT":"14.085","Formula":"C41H68O5","Ontology":"DG","INCHIKEY":"XQKXAZZSUMABAU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"DG_NH4(40:7|18:1_22:6)","mz":"684.55591","RT":"14.292","Formula":"C43H70O5","Ontology":"DG","INCHIKEY":"ZILMKERHGSKQBG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"DG_NH4(40:8|18:2_22:6)","mz":"682.53864","RT":"14.033","Formula":"C43H68O5","Ontology":"DG","INCHIKEY":"GPMAAGRGFWBOSO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"HexCer(34:1;2O|18:1;2O/16:0)","mz":"700.57208","RT":"13.156","Formula":"C40H77NO8","Ontology":"HexCer_NS","INCHIKEY":"VJLLLMIZEJJZTE-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"HexCer(42:1;2O|18:1;2O/24:0)","mz":"812.69629","RT":"14.617","Formula":"C48H93NO8","Ontology":"HexCer_NS","INCHIKEY":"POQRWMRXUOPCLD-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer(42:2;2O|18:1;2O/24:1)","mz":"810.68097","RT":"14.343","Formula":"C48H91NO8","Ontology":"HexCer_NS","INCHIKEY":"PPSREVDUNDPZIG-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"LPC(14:0/0:0)","mz":"468.30759","RT":"8.566","Formula":"C22H46NO7P","Ontology":"LPC","INCHIKEY":"VXUOFDJKYGDUJI-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC"},{"Metabolite":"LPC(15:0/0:0)","mz":"482.32343","RT":"8.976","Formula":"C23H48NO7P","Ontology":"LPC","INCHIKEY":"RJZVWDTYEWCUAR-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC"},{"Metabolite":"LPC(16:0)","mz":"496.33899","RT":"9.204","Formula":"C24H50NO7P","Ontology":"LPC","INCHIKEY":"ASWBNKHCZGQVJV-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC"},{"Metabolite":"LPC(16:0/0:0)","mz":"496.33896","RT":"9.397","Formula":"C24H50NO7P","Ontology":"LPC","INCHIKEY":"ASWBNKHCZGQVJV-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC"},{"Metabolite":"LPC(16:1/0:0)","mz":"494.32352","RT":"8.838","Formula":"C24H48NO7P","Ontology":"LPC","INCHIKEY":"LFUDDCMNKWEORN-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCC"},{"Metabolite":"LPC(17:0/0:0)","mz":"510.35587","RT":"9.835","Formula":"C25H52NO7P","Ontology":"LPC","INCHIKEY":"SRRQPVVYXBTRQK-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(18:0)","mz":"524.37122","RT":"10.07","Formula":"C26H54NO7P","Ontology":"LPC","INCHIKEY":"IHNKQIMGVNPMTC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(18:0/0:0)","mz":"524.36987","RT":"10.273","Formula":"C26H54NO7P","Ontology":"LPC","INCHIKEY":"IHNKQIMGVNPMTC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(18:1(d7))","mz":"529.39819","RT":"9.594","Formula":"C26H45D7NO7P","Ontology":"LPC","INCHIKEY":"YAMUFBLWGFFICM-HNNXNMBSNA-N","SMILES":"C(COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)COC(CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O"},{"Metabolite":"LPC(18:1)","mz":"522.35419","RT":"9.429","Formula":"C26H52NO7P","Ontology":"LPC","INCHIKEY":"YAMUFBLWGFFICM-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPC(18:1/0:0)","mz":"522.35559","RT":"9.618","Formula":"C26H52NO7P","Ontology":"LPC","INCHIKEY":"YAMUFBLWGFFICM-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPC(18:2)","mz":"520.33893","RT":"8.94","Formula":"C26H50NO7P","Ontology":"LPC","INCHIKEY":"SPJFYYJXNPEZDW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPC(18:2/0:0)","mz":"520.33905","RT":"9.106","Formula":"C26H50NO7P","Ontology":"LPC","INCHIKEY":"SPJFYYJXNPEZDW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPC(18:3/0:0)","mz":"518.32397","RT":"8.711","Formula":"C26H48NO7P","Ontology":"LPC","INCHIKEY":"WKQNRCYKYCKESD-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"LPC(19:0/0:0)","mz":"538.38623","RT":"10.706","Formula":"C27H56NO7P","Ontology":"LPC","INCHIKEY":"WYIMORDZGCUBAA-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(20:0/0:0)","mz":"552.4024","RT":"11.127","Formula":"C28H58NO7P","Ontology":"LPC","INCHIKEY":"UATOAILWGVYRQS-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(20:1/0:0)","mz":"550.38538","RT":"10.432","Formula":"C28H56NO7P","Ontology":"LPC","INCHIKEY":"YYSFWGQAKJTHRE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPC(20:2/0:0)","mz":"548.37152","RT":"9.898","Formula":"C28H54NO7P","Ontology":"LPC","INCHIKEY":"YYQVCMMXPIJVHY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPC(20:3/0:0)","mz":"546.35406","RT":"9.444","Formula":"C28H52NO7P","Ontology":"LPC","INCHIKEY":"XUDGAAFUMTTZCO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"LPC(20:4/0:0)","mz":"544.33862","RT":"9.11","Formula":"C28H50NO7P","Ontology":"LPC","INCHIKEY":"GOMVPVRDBLLHQC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPC(20:5/0:0)","mz":"542.32336","RT":"8.687","Formula":"C28H48NO7P","Ontology":"LPC","INCHIKEY":"PDIGSOAOQOXRDU-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPC(22:0/0:0)","mz":"580.4328","RT":"11.891","Formula":"C30H62NO7P","Ontology":"LPC","INCHIKEY":"UIINDYGXBHJQHX-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(22:6/0:0)","mz":"568.33923","RT":"9.097","Formula":"C30H50NO7P","Ontology":"LPC","INCHIKEY":"LSOWKZULVQWMLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPC(24:0/0:0)","mz":"608.46381","RT":"12.57","Formula":"C32H66NO7P","Ontology":"LPC","INCHIKEY":"SKJMUADLQLZAGH-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC(O-16:0)","mz":"482.36093","RT":"9.817","Formula":"C24H52NO6P","Ontology":"EtherLPC","INCHIKEY":"RKKJZVVEVRCBJA-UHFFFAOYSA-N","SMILES":"O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCCCCCCCCC)CO"},{"Metabolite":"LPC(O-18:1)","mz":"508.37579","RT":"10.018","Formula":"C26H54NO6P","Ontology":"EtherLPC","INCHIKEY":"LGYDTKYITBAFRQ-UHFFFAOYSA-N","SMILES":"O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCC=CCCCCCCCC)CO"},{"Metabolite":"LPC_Na(16:0)","mz":"518.32129","RT":"9.4","Formula":"C24H50NO7P","Ontology":"LPC","INCHIKEY":"ASWBNKHCZGQVJV-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC"},{"Metabolite":"LPC_Na(18:0)","mz":"546.35266","RT":"10.273","Formula":"C26H54NO7P","Ontology":"LPC","INCHIKEY":"IHNKQIMGVNPMTC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC_Na(18:1)","mz":"544.33698","RT":"9.617","Formula":"C26H52NO7P","Ontology":"LPC","INCHIKEY":"YAMUFBLWGFFICM-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPC_Na(18:2)","mz":"542.32202","RT":"8.929","Formula":"C26H50NO7P","Ontology":"LPC","INCHIKEY":"SPJFYYJXNPEZDW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPC_Na(20:4)","mz":"566.32074","RT":"9.117","Formula":"C28H50NO7P","Ontology":"LPC","INCHIKEY":"GOMVPVRDBLLHQC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPC_Na(22:6)","mz":"590.32098","RT":"9.103","Formula":"C30H50NO7P","Ontology":"LPC","INCHIKEY":"LSOWKZULVQWMLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPE(16:0)","mz":"454.29276","RT":"9.528","Formula":"C21H44NO7P","Ontology":"LPE","INCHIKEY":"YVYMBNSKXOXSKW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"LPE(18:0)","mz":"482.32336","RT":"10.402","Formula":"C23H48NO7P","Ontology":"LPE","INCHIKEY":"BBYWOYAFBUOUFP-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPE(18:1(d7))","mz":"487.35156","RT":"9.72","Formula":"C23H39D7NO7P","Ontology":"LPE","INCHIKEY":"PYVRVRFVLRNJLY-CCLUNVSZNA-N","SMILES":"[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O"},{"Metabolite":"LPE(18:1)","mz":"480.30768","RT":"9.74","Formula":"C23H46NO7P","Ontology":"LPE","INCHIKEY":"PYVRVRFVLRNJLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPE(18:2)","mz":"478.29266","RT":"9.055","Formula":"C23H44NO7P","Ontology":"LPE","INCHIKEY":"DBHKHNGBVGWQJE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPE(20:4)","mz":"502.29248","RT":"9.22","Formula":"C25H44NO7P","Ontology":"LPE","INCHIKEY":"JPNPIRVRGLGTRE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPE(22:6)","mz":"526.2912","RT":"9.21","Formula":"C27H44NO7P","Ontology":"LPE","INCHIKEY":"XEVRBOQZSXWGQO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"MG_NH4(16:0)","mz":"348.31012","RT":"10.562","Formula":"C19H38O4","Ontology":"MG","INCHIKEY":"QHZLMUACJMDIAE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"MG_NH4(18:0)","mz":"376.34155","RT":"11.429","Formula":"C21H42O4","Ontology":"MG","INCHIKEY":"VBICKXHEKHSIBG-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"MG_NH4(18:1)","mz":"374.32593","RT":"10.762","Formula":"C21H40O4","Ontology":"MG","INCHIKEY":"RZRNAYUHWVFMIP-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"MG_NH4(18:2)","mz":"372.31055","RT":"10.201","Formula":"C21H38O4","Ontology":"MG","INCHIKEY":"WECGLUPZRHILCT-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"NAE(16:0)","mz":"300.28955","RT":"10.172","Formula":"C18H37NO2","Ontology":"NAE","INCHIKEY":"HXYVTAGFYLMHSO-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCCCCCCC"},{"Metabolite":"NAE(16:1)","mz":"298.27383","RT":"8.938","Formula":"C18H35NO2","Ontology":"NAE","INCHIKEY":"WFRLANWAASSSFV-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCC=CCCCCCC"},{"Metabolite":"NAE(16:2)","mz":"296.25778","RT":"8.406","Formula":"C18H33NO2","Ontology":"NAE","INCHIKEY":"KULZUVXNSCAVNT-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCC=CCC=CCCC"},{"Metabolite":"NAE(16:3)","mz":"294.24222","RT":"9.556","Formula":"C18H31NO2","Ontology":"NAE","INCHIKEY":"RNAPVEPGLLMNHR-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCC=CCC=CCC=CCC"},{"Metabolite":"NAE(16:4)","mz":"292.22699","RT":"7.81","Formula":"C18H29NO2","Ontology":"NAE","INCHIKEY":"VQFGMMDKSMBEHW-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"NAE(18:0)","mz":"328.32071","RT":"11.044","Formula":"C20H41NO2","Ontology":"NAE","INCHIKEY":"OTGQIQQTPXJQRG-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"NAE(20:0)","mz":"356.35214","RT":"11.869","Formula":"C22H45NO2","Ontology":"NAE","INCHIKEY":"AUJVQJHODMISJP-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"NAE(20:1)","mz":"354.33594","RT":"10.312","Formula":"C22H43NO2","Ontology":"NAE","INCHIKEY":"YDKRGMXLBRWZJR-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"NAE(20:2)","mz":"352.32095","RT":"9.659","Formula":"C22H41NO2","Ontology":"NAE","INCHIKEY":"MWQCBVWCBTUPDQ-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"NAE(22:0)","mz":"384.38269","RT":"12.587","Formula":"C24H49NO2","Ontology":"NAE","INCHIKEY":"XHFWUECSNJWBJU-UHFFFAOYSA-N","SMILES":"O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PC(30:0)","mz":"706.53644","RT":"13.088","Formula":"C38H76NO8P","Ontology":"PC","INCHIKEY":"LJARBVLDSOWRJT-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC"},{"Metabolite":"PC(32:0)","mz":"734.56958","RT":"13.559","Formula":"C40H80NO8P","Ontology":"PC","INCHIKEY":"KILNVBDSWZSGLL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC"},{"Metabolite":"PC(32:1)","mz":"732.5531","RT":"13.221","Formula":"C40H78NO8P","Ontology":"PC","INCHIKEY":"MLBVVLKJELORDK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC(32:2)","mz":"730.53625","RT":"12.89","Formula":"C40H76NO8P","Ontology":"PC","INCHIKEY":"GPWHCUUIQMGELX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCC"},{"Metabolite":"PC(33:2)","mz":"744.55267","RT":"13.134","Formula":"C41H78NO8P","Ontology":"PC","INCHIKEY":"AIIVRGFXFCHAQG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC"},{"Metabolite":"PC(34:0)","mz":"762.59979","RT":"13.966","Formula":"C42H84NO8P","Ontology":"PC","INCHIKEY":"RTWAYAIMWLNAJW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC"},{"Metabolite":"PC(34:1)","mz":"760.58331","RT":"13.643","Formula":"C42H82NO8P","Ontology":"PC","INCHIKEY":"DPRKXQMMMQTCGD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC(34:2)","mz":"758.56793","RT":"13.353","Formula":"C42H80NO8P","Ontology":"PC","INCHIKEY":"RXPVDHQFHIMZPN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCC"},{"Metabolite":"PC(34:3)","mz":"756.55328","RT":"13.093","Formula":"C42H78NO8P","Ontology":"PC","INCHIKEY":"WWRDYQGDVGTJLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCC=CCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC(35:1)","mz":"774.60126","RT":"13.846","Formula":"C43H84NO8P","Ontology":"PC","INCHIKEY":"REEPJMMZOWZPCJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC"},{"Metabolite":"PC(35:2)","mz":"772.58289","RT":"13.577","Formula":"C43H82NO8P","Ontology":"PC","INCHIKEY":"QHSSPICKLMYIHE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PC(36:1)","mz":"788.61517","RT":"14.028","Formula":"C44H86NO8P","Ontology":"PC","INCHIKEY":"GQRONIVZDUCCCG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC"},{"Metabolite":"PC(36:2)","mz":"786.59991","RT":"13.788","Formula":"C44H84NO8P","Ontology":"PC","INCHIKEY":"SNKAWJBJQDLSFF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PC(36:4)","mz":"782.56677","RT":"13.334","Formula":"C44H80NO8P","Ontology":"PC","INCHIKEY":"FVXDQWZBHIXIEJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PC(37:2)","mz":"800.61517","RT":"13.973","Formula":"C45H86NO8P","Ontology":"PC","INCHIKEY":"LOOVXTAPKGYHKO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"PC(37:4)","mz":"796.58307","RT":"13.569","Formula":"C45H82NO8P","Ontology":"PC","INCHIKEY":"JOMWRRWZQPAGHE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"PC(38:2)","mz":"814.6311","RT":"14.159","Formula":"C46H88NO8P","Ontology":"PC","INCHIKEY":"HJYITXYOCDILBF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"PC(38:4)","mz":"810.59875","RT":"13.776","Formula":"C46H84NO8P","Ontology":"PC","INCHIKEY":"TWXNOZDNXVHOLP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCCC"},{"Metabolite":"PC(38:5)","mz":"808.58392","RT":"13.529","Formula":"C46H82NO8P","Ontology":"PC","INCHIKEY":"NXXPLRWFTSQYFC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PC(38:6)","mz":"806.56726","RT":"13.293","Formula":"C46H80NO8P","Ontology":"PC","INCHIKEY":"ZZCKHSDYCDDKIG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PC(38:7)","mz":"804.55316","RT":"12.925","Formula":"C46H78NO8P","Ontology":"PC","INCHIKEY":"IAZOYEPAZWFAAV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC(39:6)","mz":"820.58386","RT":"13.535","Formula":"C47H82NO8P","Ontology":"PC","INCHIKEY":"QHATYFPXHQPREY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC"},{"Metabolite":"PC(40:6)","mz":"834.60004","RT":"13.72","Formula":"C48H84NO8P","Ontology":"PC","INCHIKEY":"SUSAZHLUBGMSDJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PC(40:8)","mz":"830.56732","RT":"13.096","Formula":"C48H80NO8P","Ontology":"PC","INCHIKEY":"BFCSBEFTXQRIOJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-34:1)","mz":"746.60461","RT":"13.909","Formula":"C42H84NO7P","Ontology":"EtherPC","INCHIKEY":"OVZJGEFUWZPYRW-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"PC(O-34:2)","mz":"744.58929","RT":"13.643","Formula":"C42H82NO7P","Ontology":"EtherPC","INCHIKEY":"WBAZRZTVRJLENP-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"PC(O-34:3)","mz":"742.5744","RT":"13.592","Formula":"C42H80NO7P","Ontology":"EtherPC","INCHIKEY":"MIKWCKCBCDZUNB-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCC=CCC=CCC=CCCCCCCC"},{"Metabolite":"PC(O-36:2)","mz":"772.62158","RT":"14.033","Formula":"C44H86NO7P","Ontology":"EtherPC","INCHIKEY":"MFLNWJCWDLDCLH-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"PC(O-36:4)","mz":"768.58887","RT":"13.625","Formula":"C44H82NO7P","Ontology":"EtherPC","INCHIKEY":"AMIRMXUBGHUMRM-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-36:5)","mz":"766.57172","RT":"13.58","Formula":"C44H80NO7P","Ontology":"EtherPC","INCHIKEY":"RDKCYWXIOLUDKK-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-38:4)","mz":"796.62091","RT":"14.007","Formula":"C46H86NO7P","Ontology":"EtherPC","INCHIKEY":"JZNRQLVUHAJDFY-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-38:5)","mz":"794.60394","RT":"13.685","Formula":"C46H84NO7P","Ontology":"EtherPC","INCHIKEY":"XDRAHGUDUSFGRJ-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-38:6)","mz":"792.58942","RT":"13.587","Formula":"C46H82NO7P","Ontology":"EtherPC","INCHIKEY":"LYVCXQZOQYYLAM-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC(O-39:3)","mz":"812.65417","RT":"15.581","Formula":"C47H90NO7P","Ontology":"EtherPC","INCHIKEY":"BICZDUAHLDHNDU-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC=CCC=CCC=CCCCCCCC"},{"Metabolite":"PC(O-40:7)","mz":"818.60364","RT":"13.646","Formula":"C48H84NO7P","Ontology":"EtherPC","INCHIKEY":"VQFHSIDWVIVATB-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PC_Na(34:2)","mz":"780.55115","RT":"13.317","Formula":"C42H80NO8P","Ontology":"PC","INCHIKEY":"DMKGBZJOEARPBA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(36:2)","mz":"808.58105","RT":"13.763","Formula":"C44H84NO8P","Ontology":"PC","INCHIKEY":"ANCOIGUVGMVZMF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(36:4)","mz":"804.55023","RT":"13.289","Formula":"C44H80NO8P","Ontology":"PC","INCHIKEY":"ROAWVQALUMGMDA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(36:5)","mz":"802.53357","RT":"13.078","Formula":"C44H78NO8P","Ontology":"PC","INCHIKEY":"CQFURSURYXJXCF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(38:4)","mz":"832.58221","RT":"13.745","Formula":"C46H84NO8P","Ontology":"PC","INCHIKEY":"FJQQQTLUYGFYFW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(38:6)","mz":"828.55035","RT":"13.272","Formula":"C46H80NO8P","Ontology":"PC","INCHIKEY":"KKVDMSZJVFAMDW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PC_Na(40:6)","mz":"856.58038","RT":"13.699","Formula":"C48H84NO8P","Ontology":"PC","INCHIKEY":"ITSVFHIEQXZXCM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC"},{"Metabolite":"PE(15:0_18:1(d7))","mz":"711.56622","RT":"13.535","Formula":"C38H67D7NO8P","Ontology":"PE","INCHIKEY":"ADCNXGARWPJRBV-RGLIIYCRNA-N","SMILES":"[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)COC(CCCCCCCCCCCCCC)=O"},{"Metabolite":"PE(34:2|16:0_18:2)","mz":"716.52222","RT":"13.472","Formula":"C39H74NO8P","Ontology":"PE","INCHIKEY":"HBZNVZIRJWODIB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE(36:2|18:0_18:2)","mz":"744.55286","RT":"13.892","Formula":"C41H78NO8P","Ontology":"PE","INCHIKEY":"YDTWOEYVDRKKCR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE(36:3)","mz":"742.53937","RT":"13.58","Formula":"C41H76NO8P","Ontology":"PE","INCHIKEY":"GKAFCSRKMWFPSJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE(36:4)","mz":"740.52283","RT":"13.482","Formula":"C41H74NO8P","Ontology":"PE","INCHIKEY":"NQIMLWFRWGTTOZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE(38:4)","mz":"768.55347","RT":"13.879","Formula":"C43H78NO8P","Ontology":"PE","INCHIKEY":"YEHAZLUVAZKVRO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE(38:6)","mz":"764.52008","RT":"13.431","Formula":"C43H74NO8P","Ontology":"PE","INCHIKEY":"VHHWPJFJXPSEDR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE(40:6)","mz":"792.55255","RT":"13.837","Formula":"C45H78NO8P","Ontology":"PE","INCHIKEY":"IUUCCVDIGJJMTR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE(P-36:4|P-16:0_20:4)","mz":"724.52692","RT":"13.679","Formula":"C41H74NO7P","Ontology":"EtherPE","INCHIKEY":"YITZQGLIICATLN-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE(P-38:6|P-16:0_22:6)","mz":"748.52832","RT":"13.649","Formula":"C43H74NO7P","Ontology":"EtherPE","INCHIKEY":"WVGALBKSWOUIEZ-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE(P-40:4|P-20:0_20:4)","mz":"780.59082","RT":"14.373","Formula":"C45H82NO7P","Ontology":"EtherPE","INCHIKEY":"QVNQNWKELAFJOX-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE(P-40:6|P-18:0_22:6)","mz":"776.55743","RT":"14.039","Formula":"C45H78NO7P","Ontology":"EtherPE","INCHIKEY":"FIJFPUAJUDAZEY-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE(P-42:6|P-20:0_22:6)","mz":"804.58905","RT":"14.38","Formula":"C47H82NO7P","Ontology":"EtherPE","INCHIKEY":"GWWKPJFGKBNJDJ-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PG_NH4(15:0_18:1(d7))","mz":"759.58691","RT":"12.531","Formula":"C39H68D7O10P","Ontology":"PG","INCHIKEY":"CAKDJPLPYOYWLK-AHOXJELVNA-N","SMILES":"[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)COC(CCCCCCCCCCCCCC)=O)(=O)O"},{"Metabolite":"PI_NH4(34:2)","mz":"852.55853","RT":"12.402","Formula":"C43H79O13P","Ontology":"PI","INCHIKEY":"YHPPEKFMAUATQU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCC"},{"Metabolite":"PI_NH4(36:2)","mz":"880.58966","RT":"12.833","Formula":"C45H83O13P","Ontology":"PI","INCHIKEY":"MTZOYTZXXAANDJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCC"},{"Metabolite":"PI_NH4(36:4)","mz":"876.56042","RT":"12.378","Formula":"C45H79O13P","Ontology":"PI","INCHIKEY":"XVKABIPRYODIOB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCC"},{"Metabolite":"PI_NH4(38:4)","mz":"904.58929","RT":"12.835","Formula":"C47H83O13P","Ontology":"PI","INCHIKEY":"DLTKHZSJDRZTDM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCC"},{"Metabolite":"PI_NH4(38:5)","mz":"902.57318","RT":"12.565","Formula":"C47H81O13P","Ontology":"PI","INCHIKEY":"VQQYLRVDQYUPMC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCC"},{"Metabolite":"SM(18:1;2O/18:1(d9))","mz":"738.64618","RT":"13.137","Formula":"C41H72D9N2O6P","Ontology":"SM","INCHIKEY":"NBEADXWAAWCCDG-KYPZZJCONA-N","SMILES":"[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\\CCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC"},{"Metabolite":"SM(32:1;2O|17:0;2O/15:1)","mz":"675.54242","RT":"12.491","Formula":"C37H75N2O6P","Ontology":"SM","INCHIKEY":"HRADLTVRIXGIIE-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCC"},{"Metabolite":"SM(33:1;2O)","mz":"689.5578","RT":"12.781","Formula":"C38H77N2O6P","Ontology":"SM","INCHIKEY":"REEYJRIAQSUMNO-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(34:1;2O)","mz":"703.57355","RT":"13.036","Formula":"C39H79N2O6P","Ontology":"SM","INCHIKEY":"ASWNCHFNKSPKBK-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(34:2;2O)","mz":"701.55768","RT":"12.639","Formula":"C39H77N2O6P","Ontology":"SM","INCHIKEY":"VYDHYGBBAHKWKG-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"SM(36:1;2O)","mz":"731.6048","RT":"13.53","Formula":"C41H83N2O6P","Ontology":"SM","INCHIKEY":"IMSJPGOHOORVQA-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(36:2;2O|18:1;2O/18:1)","mz":"729.58887","RT":"13.171","Formula":"C41H81N2O6P","Ontology":"SM","INCHIKEY":"NBEADXWAAWCCDG-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"SM(40:1;2O)","mz":"787.66833","RT":"14.278","Formula":"C45H91N2O6P","Ontology":"SM","INCHIKEY":"QHMKUNDEIJYLPC-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(40:2;2O)","mz":"785.65167","RT":"14.011","Formula":"C45H89N2O6P","Ontology":"SM","INCHIKEY":"PJNPQSJGQGUEKZ-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"SM(41:1;2O)","mz":"801.68335","RT":"14.437","Formula":"C46H93N2O6P","Ontology":"SM","INCHIKEY":"BLDDOFPGXMISDI-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(41:2;2O)","mz":"799.66809","RT":"14.174","Formula":"C46H91N2O6P","Ontology":"SM","INCHIKEY":"MUJUIOOFUNCSJZ-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCC=CCCCCCCCCCCCC"},{"Metabolite":"SM(42:1;2O|18:1;2O/24:0)","mz":"815.69867","RT":"14.589","Formula":"C47H95N2O6P","Ontology":"SM","INCHIKEY":"QEDPUVGSSDPBMD-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM(42:2;2O)","mz":"813.68323","RT":"14.308","Formula":"C47H93N2O6P","Ontology":"SM","INCHIKEY":"SZQCLXFQTJNJDY-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"SM(42:3;2O)","mz":"811.66724","RT":"14.055","Formula":"C47H91N2O6P","Ontology":"SM","INCHIKEY":"OSQDHYJRSISFIL-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"SM_Na(34:1;2O)","mz":"725.55438","RT":"13.032","Formula":"C39H79N2O6P","Ontology":"SM","INCHIKEY":"ASWNCHFNKSPKBK-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM_Na(34:2;2O)","mz":"723.54041","RT":"12.675","Formula":"C39H77N2O6P","Ontology":"SM","INCHIKEY":"VYDHYGBBAHKWKG-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"SM_Na(42:1;2O)","mz":"837.68237","RT":"14.657","Formula":"C47H95N2O6P","Ontology":"SM","INCHIKEY":"SJKQWVPGRUTFNL-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM_Na(42:2;2O)","mz":"835.66479","RT":"14.336","Formula":"C47H93N2O6P","Ontology":"SM","INCHIKEY":"SZQCLXFQTJNJDY-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"ST_H-H2O(27:1;O)","mz":"369.35162","RT":"17.288","Formula":"C27H46O","Ontology":"ST","INCHIKEY":"HVYWMOMLDIMFJA-UHFFFAOYSA-N","SMILES":"OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"},{"Metabolite":"ST_H-H2O(27:2;O)","mz":"367.33609","RT":"16.647","Formula":"C27H44O","Ontology":"ST","INCHIKEY":"AVSXSVCZWQODGV-UHFFFAOYSA-N","SMILES":"OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1"},{"Metabolite":"ST_H-H2O(28:1;O)","mz":"383.36725","RT":"17.137","Formula":"C28H48O","Ontology":"ST","INCHIKEY":"SGNBVLSWZMBQTH-UHFFFAOYSA-N","SMILES":"OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1"},{"Metabolite":"ST_H-H2O(29:1;O)","mz":"397.38239","RT":"17.226","Formula":"C29H50O","Ontology":"ST","INCHIKEY":"KZJWDPNRJALLNS-UHFFFAOYSA-N","SMILES":"OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1"},{"Metabolite":"TG_Na(52:2|16:0_18:1_18:1)","mz":"881.75598","RT":"16.642","Formula":"C55H102O6","Ontology":"TG","INCHIKEY":"JFISYPWOVQNHLS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_Na(52:3|16:0_18:1_18:2)","mz":"879.73822","RT":"16.424","Formula":"C55H100O6","Ontology":"TG","INCHIKEY":"KGLAHZTWGPHKFF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_Na(52:4|16:0_18:2_18:2)","mz":"877.72491","RT":"16.174","Formula":"C55H98O6","Ontology":"TG","INCHIKEY":"LXAWUIOWWNQCQA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_Na(54:2|18:0_18:1_18:1)","mz":"909.78595","RT":"17.057","Formula":"C57H106O6","Ontology":"TG","INCHIKEY":"RYNHWWNZNIGDAQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_Na(54:3|18:1_18:1_18:1)","mz":"907.77185","RT":"16.735","Formula":"C57H104O6","Ontology":"TG","INCHIKEY":"PHYFQTYBJUILEZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_Na(54:4|18:1_18:1_18:2)","mz":"905.755","RT":"16.5","Formula":"C57H102O6","Ontology":"TG","INCHIKEY":"JTMWOTXEVWLTTO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_Na(54:5|18:1_18:2_18:2)","mz":"903.73877","RT":"16.215","Formula":"C57H100O6","Ontology":"TG","INCHIKEY":"VVEBTVMJPTZDHO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_Na(54:6|18:2_18:2_18:2)","mz":"901.72308","RT":"16.064","Formula":"C57H98O6","Ontology":"TG","INCHIKEY":"HBOQXIRUPVQLKX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_Na(56:8|16:0_18:2_22:6)","mz":"925.72516","RT":"16.044","Formula":"C59H98O6","Ontology":"TG","INCHIKEY":"RDZINTYLBOTMAU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(44:0|13:0_15:0_16:0)","mz":"768.70789","RT":"15.953","Formula":"C47H90O6","Ontology":"TG","INCHIKEY":"IEAURLGZGLUCSC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC"},{"Metabolite":"TG_NH4(44:1|12:0_16:0_16:1)","mz":"766.69037","RT":"15.753","Formula":"C47H88O6","Ontology":"TG","INCHIKEY":"OUKDNADVOQVFAR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCC=CCCCCCC"},{"Metabolite":"TG_NH4(44:2|10:0_16:0_18:2)","mz":"764.67535","RT":"15.569","Formula":"C47H86O6","Ontology":"TG","INCHIKEY":"NYEYZZJCSHLJCF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(45:0|14:0_15:0_16:0)","mz":"782.72296","RT":"16.076","Formula":"C48H92O6","Ontology":"TG","INCHIKEY":"RIBSYLFDZQICKH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(45:1|14:0_15:0_16:1)","mz":"780.70715","RT":"15.878","Formula":"C48H90O6","Ontology":"TG","INCHIKEY":"WPZBPGLDPHSUSA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCC"},{"Metabolite":"TG_NH4(46:0|14:0_16:0_16:0)","mz":"796.73816","RT":"16.238","Formula":"C49H94O6","Ontology":"TG","INCHIKEY":"JWVXCFSNEOMSHH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(46:1|14:0_16:0_16:1)","mz":"794.72113","RT":"16.014","Formula":"C49H92O6","Ontology":"TG","INCHIKEY":"JYICXCHHKWVGEI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCC"},{"Metabolite":"TG_NH4(46:2|14:0_14:1_18:1)","mz":"792.70605","RT":"15.817","Formula":"C49H90O6","Ontology":"TG","INCHIKEY":"UVAHIOIFDNNSJD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(46:3|10:0_18:1_18:2)","mz":"790.6908","RT":"15.643","Formula":"C49H88O6","Ontology":"TG","INCHIKEY":"KJTNBMXTRCBORQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(47:1|15:0_16:0_16:1)","mz":"808.73914","RT":"16.142","Formula":"C50H94O6","Ontology":"TG","INCHIKEY":"RCYIETYFTUBXFK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCC"},{"Metabolite":"TG_NH4(47:2|15:0_15:1_17:1)","mz":"806.72272","RT":"15.946","Formula":"C50H92O6","Ontology":"TG","INCHIKEY":"QMEJKXDMSCPDTM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCC"},{"Metabolite":"TG_NH4(48:0|14:0_16:0_18:0)","mz":"824.76923","RT":"16.559","Formula":"C51H98O6","Ontology":"TG","INCHIKEY":"JTDPHURHZMZJHD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(48:1|14:0_16:0_18:1)","mz":"822.75391","RT":"16.3","Formula":"C51H96O6","Ontology":"TG","INCHIKEY":"GPXZOHHIWJNYTJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(48:2|14:0_16:0_18:2)","mz":"820.73767","RT":"16.076","Formula":"C51H94O6","Ontology":"TG","INCHIKEY":"YUIIXXZIUIOJQY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(48:3|14:0_16:1_18:2)","mz":"818.72321","RT":"15.884","Formula":"C51H92O6","Ontology":"TG","INCHIKEY":"IWSNEFQVYNGXGZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(48:4|12:0_18:2_18:2)","mz":"816.70728","RT":"15.698","Formula":"C51H90O6","Ontology":"TG","INCHIKEY":"QYGNVKAJARKXER-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(49:1|15:0_16:0_18:1)","mz":"836.76862","RT":"16.458","Formula":"C52H98O6","Ontology":"TG","INCHIKEY":"IVRUJYRTYXTTIH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(49:2|15:0_16:1_18:1)","mz":"834.75183","RT":"16.253","Formula":"C52H96O6","Ontology":"TG","INCHIKEY":"ZSHVDBVWHRXKEV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(49:3|15:0_16:1_18:2)","mz":"832.73718","RT":"16.011","Formula":"C52H94O6","Ontology":"TG","INCHIKEY":"CQSXCZMDDSQLAG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(50:0|16:0_16:0_18:0)","mz":"852.80115","RT":"16.892","Formula":"C53H102O6","Ontology":"TG","INCHIKEY":"DQKMNCLZNGAXNX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(50:1|16:0_16:0_18:1)","mz":"850.78503","RT":"16.599","Formula":"C53H100O6","Ontology":"TG","INCHIKEY":"YHMDGPZOSGBQRH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(50:2|16:0_16:1_18:1)","mz":"848.77051","RT":"16.356","Formula":"C53H98O6","Ontology":"TG","INCHIKEY":"TWJCMQZMAPGUSG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(50:3|16:0_16:1_18:2)","mz":"846.75433","RT":"16.128","Formula":"C53H96O6","Ontology":"TG","INCHIKEY":"HDFLQJUGWGNORO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(50:4|14:0_18:2_18:2)","mz":"844.73682","RT":"15.923","Formula":"C53H94O6","Ontology":"TG","INCHIKEY":"UVOGHPPAYFAQIT-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(50:5|14:0_18:2_18:3)","mz":"842.72296","RT":"15.78","Formula":"C53H92O6","Ontology":"TG","INCHIKEY":"BVZCCLFFAYZNFZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(51:1|16:0_17:0_18:1)","mz":"864.80139","RT":"16.763","Formula":"C54H102O6","Ontology":"TG","INCHIKEY":"RHDRMOUSDQDVCE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(51:2|16:0_17:1_18:1)","mz":"862.78485","RT":"16.512","Formula":"C54H100O6","Ontology":"TG","INCHIKEY":"QLIUVBJPQMDRHV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(51:3|15:0_18:1_18:2)","mz":"860.7691","RT":"16.261","Formula":"C54H98O6","Ontology":"TG","INCHIKEY":"AFUGNQFGFOCTMS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(51:4|15:0_18:2_18:2)","mz":"858.75507","RT":"16.049","Formula":"C54H96O6","Ontology":"TG","INCHIKEY":"MIHLTJZHRJACQQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(52:0|16:0_18:0_18:0)","mz":"880.83185","RT":"17.26","Formula":"C55H106O6","Ontology":"TG","INCHIKEY":"SDNYRTVJOFMYIW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(52:1|16:0_18:0_18:1)","mz":"878.8175","RT":"16.938","Formula":"C55H104O6","Ontology":"TG","INCHIKEY":"NPCZZYKITFKRQZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(52:2|16:0_18:1_18:1)","mz":"876.80084","RT":"16.648","Formula":"C55H102O6","Ontology":"TG","INCHIKEY":"JFISYPWOVQNHLS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(52:3|16:0_18:1_18:2)","mz":"874.78503","RT":"16.406","Formula":"C55H100O6","Ontology":"TG","INCHIKEY":"KGLAHZTWGPHKFF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(52:4|16:0_18:2_18:2)","mz":"872.77026","RT":"16.182","Formula":"C55H98O6","Ontology":"TG","INCHIKEY":"LXAWUIOWWNQCQA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(52:5|16:0_18:2_18:3)","mz":"870.75354","RT":"15.995","Formula":"C55H96O6","Ontology":"TG","INCHIKEY":"MVAGPZSVOSGBMR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(52:6|16:1_18:2_18:3)","mz":"868.73724","RT":"15.847","Formula":"C55H94O6","Ontology":"TG","INCHIKEY":"NOOJQDXMGLPOOA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(52:7|18:1_16:3_18:3)","mz":"866.72186","RT":"15.705","Formula":"C55H92O6","Ontology":"TG","INCHIKEY":"LZGJVZWAEFTSNX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(53:1|17:0_18:0_18:1)","mz":"892.83246","RT":"17.128","Formula":"C56H106O6","Ontology":"TG","INCHIKEY":"CTYHEFNQFHZLTL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(53:2|16:0_18:1_19:1)","mz":"890.81775","RT":"16.819","Formula":"C56H104O6","Ontology":"TG","INCHIKEY":"IDUAWMUEKRFTEE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"TG_NH4(53:3|17:0_18:1_18:2)","mz":"888.8009","RT":"16.553","Formula":"C56H102O6","Ontology":"TG","INCHIKEY":"NIBMDPFMDDQNNX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(53:4|17:1_18:1_18:2)","mz":"886.78442","RT":"16.316","Formula":"C56H100O6","Ontology":"TG","INCHIKEY":"VESVDAJIPQIOEH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(53:5|18:1_17:2_18:2)","mz":"884.76886","RT":"16.103","Formula":"C56H98O6","Ontology":"TG","INCHIKEY":"MMPUZZMLBCMFDC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(54:0|16:0_18:0_20:0)","mz":"908.86499","RT":"17.67","Formula":"C57H110O6","Ontology":"TG","INCHIKEY":"DHDAMQPBPJWJEI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"TG_NH4(54:1|16:0_20:0_18:1)","mz":"906.84839","RT":"17.323","Formula":"C57H108O6","Ontology":"TG","INCHIKEY":"JCVFZHFBLDWEFA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(54:2|16:0_18:1_20:1)","mz":"904.83167","RT":"17.001","Formula":"C57H106O6","Ontology":"TG","INCHIKEY":"FPUBLSPUCGHELU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(54:3|18:0_18:1_18:2)","mz":"902.81494","RT":"16.714","Formula":"C57H104O6","Ontology":"TG","INCHIKEY":"CNGSOZKJBWHOEG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(54:4|18:1_18:1_18:2)","mz":"900.79865","RT":"16.464","Formula":"C57H102O6","Ontology":"TG","INCHIKEY":"JTMWOTXEVWLTTO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(54:5|18:1_18:2_18:2)","mz":"898.78583","RT":"16.232","Formula":"C57H100O6","Ontology":"TG","INCHIKEY":"VVEBTVMJPTZDHO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(54:6|16:0_18:2_20:4)","mz":"896.77032","RT":"16.135","Formula":"C57H98O6","Ontology":"TG","INCHIKEY":"NPELAMJIYLFQEL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(54:6|18:1_18:2_18:3)","mz":"896.77051","RT":"16.051","Formula":"C57H98O6","Ontology":"TG","INCHIKEY":"OTUIORVXGJUHBH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(54:7|18:2_18:2_18:3)","mz":"894.75238","RT":"15.941","Formula":"C57H96O6","Ontology":"TG","INCHIKEY":"NGPHUAVENUDDAO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(54:8|16:1_18:2_20:5)","mz":"892.73743","RT":"15.777","Formula":"C57H94O6","Ontology":"TG","INCHIKEY":"WVSDNSFUOYSLDY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(55:1|16:0_21:0_18:1)","mz":"920.86542","RT":"17.511","Formula":"C58H110O6","Ontology":"TG","INCHIKEY":"UOSRCCMWCCFWRP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(55:2|18:0_19:0_18:2)","mz":"918.8479","RT":"17.169","Formula":"C58H108O6","Ontology":"TG","INCHIKEY":"LOMDHLAHJCSJPJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(55:3|19:0_18:1_18:2)","mz":"916.83063","RT":"16.875","Formula":"C58H106O6","Ontology":"TG","INCHIKEY":"HGBRTIWMKISQHH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(55:7|16:0_18:2_21:5)","mz":"908.76862","RT":"16.083","Formula":"C58H98O6","Ontology":"TG","INCHIKEY":"QTSSTSCQCNNCAZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:1|16:0_22:0_18:1)","mz":"934.87836","RT":"17.722","Formula":"C59H112O6","Ontology":"TG","INCHIKEY":"KVLYQVRJXYJGRU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(56:10|18:2_18:3_20:5)","mz":"916.73822","RT":"15.697","Formula":"C59H94O6","Ontology":"TG","INCHIKEY":"FTNSTQXEJOMCOI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:2|18:0_18:1_20:1)","mz":"932.86493","RT":"17.373","Formula":"C59H110O6","Ontology":"TG","INCHIKEY":"OWMDNFFJJVRJMG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(56:3|18:0_20:1_18:2)","mz":"930.84851","RT":"17.047","Formula":"C59H108O6","Ontology":"TG","INCHIKEY":"QJRMAUGZWXXFNC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(56:4|18:1_20:1_18:2)","mz":"928.83215","RT":"16.764","Formula":"C59H106O6","Ontology":"TG","INCHIKEY":"RHGAXCJSYVVFNV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(56:5|18:0_18:1_20:4)","mz":"926.81464","RT":"16.629","Formula":"C59H104O6","Ontology":"TG","INCHIKEY":"NMOSKFDAUMPINK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:6|16:0_18:1_22:5)","mz":"924.80072","RT":"16.398","Formula":"C59H102O6","Ontology":"TG","INCHIKEY":"PIUUVQYTIKPYIJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:7|18:1_18:2_20:4)","mz":"922.78351","RT":"16.251","Formula":"C59H100O6","Ontology":"TG","INCHIKEY":"WSZCBVABHNUPSE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:8|18:1_18:2_20:5)","mz":"920.76965","RT":"16.051","Formula":"C59H98O6","Ontology":"TG","INCHIKEY":"XMEDLHXPFLTJAC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(56:9|16:1_18:2_22:6)","mz":"918.75232","RT":"15.835","Formula":"C59H96O6","Ontology":"TG","INCHIKEY":"NPWRXJYSKONMPV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(57:1|16:0_23:0_18:1)","mz":"948.89423","RT":"17.923","Formula":"C60H114O6","Ontology":"TG","INCHIKEY":"CBVGGWUJVCFCCO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(58:1|16:0_24:0_18:1)","mz":"962.91235","RT":"18.171","Formula":"C61H116O6","Ontology":"TG","INCHIKEY":"IWHAIDBTHLHHMB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(58:10|18:1_20:4_20:5)","mz":"944.77008","RT":"15.926","Formula":"C61H98O6","Ontology":"TG","INCHIKEY":"KHNMVUXCIUHLCK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(58:11|18:2_20:4_20:5)","mz":"942.75238","RT":"15.774","Formula":"C61H96O6","Ontology":"TG","INCHIKEY":"UGZBFOQDGPJMST-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(58:2|22:0_18:1_18:1)","mz":"960.89618","RT":"17.787","Formula":"C61H114O6","Ontology":"TG","INCHIKEY":"MAWRDGRSFXIWKV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"TG_NH4(58:3|22:0_18:1_18:2)","mz":"958.87964","RT":"17.436","Formula":"C61H112O6","Ontology":"TG","INCHIKEY":"AMDSHUSILZVWMX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(58:4|18:1_22:1_18:2)","mz":"956.86237","RT":"17.111","Formula":"C61H110O6","Ontology":"TG","INCHIKEY":"COGBIGLYXFERSM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"TG_NH4(58:6|18:0_18:2_22:4)","mz":"952.83331","RT":"16.67","Formula":"C61H106O6","Ontology":"TG","INCHIKEY":"ZXLOTZMENJTGDI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(58:7|16:0_18:1_24:6)","mz":"950.81702","RT":"16.477","Formula":"C61H104O6","Ontology":"TG","INCHIKEY":"CQWYOIXYJYCQPL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(58:8|18:1_18:1_22:6)","mz":"948.80048","RT":"16.312","Formula":"C61H102O6","Ontology":"TG","INCHIKEY":"QFVBKJOYLFHVKV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(58:9|18:1_18:2_22:6)","mz":"946.78406","RT":"16.107","Formula":"C61H100O6","Ontology":"TG","INCHIKEY":"RLAPDVQGJNAHOC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:10|18:1_20:4_22:5)","mz":"972.80115","RT":"16.245","Formula":"C63H102O6","Ontology":"TG","INCHIKEY":"XOYSWGHQVMLVFO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:11|18:1_20:4_22:6)","mz":"970.78589","RT":"16.049","Formula":"C63H100O6","Ontology":"TG","INCHIKEY":"YDCWNPRKDZMBHL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:12|18:2_20:4_22:6)","mz":"968.76953","RT":"15.878","Formula":"C63H98O6","Ontology":"TG","INCHIKEY":"VVQOCJRHOCGAET-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:13|18:2_20:5_22:6)","mz":"966.75311","RT":"15.71","Formula":"C63H96O6","Ontology":"TG","INCHIKEY":"GKGVYCDLFAHWTQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:8|18:1_20:1_22:6)","mz":"976.83142","RT":"16.555","Formula":"C63H106O6","Ontology":"TG","INCHIKEY":"YNFNQTHMVAZPPY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(60:9|18:1_18:2_24:6)","mz":"974.81519","RT":"16.352","Formula":"C63H104O6","Ontology":"TG","INCHIKEY":"JUCRAOVBUUHPMF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(62:13|18:1_22:6_22:6)","mz":"994.78516","RT":"15.983","Formula":"C65H100O6","Ontology":"TG","INCHIKEY":"PTACBPKQWASVGS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(62:14|18:2_22:6_22:6)","mz":"992.76801","RT":"15.805","Formula":"C65H98O6","Ontology":"TG","INCHIKEY":"NVRVRYSEUZDNFH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(64:16|20:4_22:6_22:6)","mz":"1016.76892","RT":"15.759","Formula":"C67H98O6","Ontology":"TG","INCHIKEY":"MOGDFJVSJLJGTK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"TG_NH4(66:18|22:6_22:6_22:6)","mz":"1040.77075","RT":"15.707","Formula":"C69H98O6","Ontology":"TG","INCHIKEY":"SOFMPBOQLPVEQZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCC=CCC=CCC=CCC=CCC=CCC=CCC"}]
}

}