{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002070","ANALYSIS_ID":"AN003375","VERSION":"1","CREATED_ON":"January 31, 2022, 8:14 am"},

"PROJECT":{"PROJECT_TITLE":"Lipidomic Comparison of 2D and 3D Colon Cancer Cell Culture Models","PROJECT_TYPE":"Untargeted Lipidomics","PROJECT_SUMMARY":"Altered lipid metabolism is one of the hallmarks of cancer. Cellular proliferation and de novo synthesis of lipids are related to cancer progression. In this study, we evaluated the lipidomic profile of two-dimensional (2D) monolayer and multicellular tumor spheroids from the HCT 116 colon carcinoma cell line. We utilized serial trypsinization on the spheroid samples to generate three cellular populations representing the proliferative, quiescent, and necrotic regions of the spheroid. This analysis enabled a comprehensive identification and quantification of lipids produced in each of the spheroid layer and 2D cultures. We show that lipid subclasses associated with lipid droplets form in oxygen-restricted and acidic regions of spheroids and are produced at higher levels than in 2D cultures. Additionally, sphingolipid production, which is implicated in cell death and survival pathways, is higher in spheroids relative to 2D cells. Finally, we show that increased numbers of lipids comprised of polyunsaturated fatty acids (PUFAs) are produced in the quiescent and necrotic regions of the spheroid. The lipidomic signature for each region and cell culture type highlights the importance of understanding the spatial aspects of cancer biology. These results provide additional lipid biomarkers in the tumor microenvironment that can be further studied during potential therapeutic studies which target pivotal lipid production pathways.","INSTITUTE":"The Ohio State University","DEPARTMENT":"Department of Chemistry and Biochemistry","LABORATORY":"Amanda B Hummon Research Group","LAST_NAME":"Tobias","FIRST_NAME":"Fernando","ADDRESS":"100 W 18th Avenue, Columbus, Ohio, 43210, USA","EMAIL":"tobias.62@osu.edu","PHONE":"1234567890"},

"STUDY":{"STUDY_TITLE":"Lipidomic Comparison of 2D and 3D Colon Cancer Cell Culture Models","STUDY_TYPE":"Untargeted Lipidomics","STUDY_SUMMARY":"Altered lipid metabolism is one of the hallmarks of cancer. Cellular proliferation and de novo synthesis of lipids are related to cancer progression. In this study, we evaluated the lipidomic profile of two-dimensional (2D) monolayer and multicellular tumor spheroids from the HCT 116 colon carcinoma cell line. We utilized serial trypsinization on the spheroid samples to generate three cellular populations representing the proliferative, quiescent, and necrotic regions of the spheroid. This analysis enabled a comprehensive identification and quantification of lipids produced in each of the spheroid layer and 2D cultures. We show that lipid subclasses associated with lipid droplets form in oxygen-restricted and acidic regions of spheroids and are produced at higher levels than in 2D cultures. Additionally, sphingolipid production, which is implicated in cell death and survival pathways, is higher in spheroids relative to 2D cells. Finally, we show that increased numbers of lipids comprised of polyunsaturated fatty acids (PUFAs) are produced in the quiescent and necrotic regions of the spheroid. The lipidomic signature for each region and cell culture type highlights the importance of understanding the spatial aspects of cancer biology. These results provide additional lipid biomarkers in the tumor microenvironment that can be further studied during potential therapeutic studies which target pivotal lipid production pathways.","INSTITUTE":"The Ohio State University","LAST_NAME":"Tobias","FIRST_NAME":"Fernando","ADDRESS":"100 W 18th Avenue, Columbus, Ohio, 43210, USA","EMAIL":"tobias.62@osu.edu","PHONE":"12345678907"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male","CELL_STRAIN_DETAILS":"HCT 116","SUBJECT_COMMENTS":"HCT 116 cell line was cultured as a 2D monolayer and 3D spheroids"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"2 QC10",
"Factors":{"GROUP":"QC1","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 10","REP":"QC","RAW_FILE_NAME":"2 QC10"}
},
{
"Subject ID":"-",
"Sample ID":"3 QC20",
"Factors":{"GROUP":"QC2","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 20","REP":"QC","RAW_FILE_NAME":"3 QC20"}
},
{
"Subject ID":"-",
"Sample ID":"4 QC40",
"Factors":{"GROUP":"QC3","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 40","REP":"QC","RAW_FILE_NAME":"4 QC40"}
},
{
"Subject ID":"-",
"Sample ID":"5 2D1",
"Factors":{"GROUP":"2D1","TYPE":"2D"},
"Additional sample data":{"FILE":"2D1","REP":"1","RAW_FILE_NAME":"5 2D1"}
},
{
"Subject ID":"-",
"Sample ID":"6 P1O",
"Factors":{"GROUP":"Outer1_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1O","REP":"1","RAW_FILE_NAME":"6 P1O"}
},
{
"Subject ID":"-",
"Sample ID":"7 P1M",
"Factors":{"GROUP":"Middle1_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1M","REP":"1","RAW_FILE_NAME":"7 P1M"}
},
{
"Subject ID":"-",
"Sample ID":"8 P1C",
"Factors":{"GROUP":"Core1_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1C","REP":"1","RAW_FILE_NAME":"8 P1C"}
},
{
"Subject ID":"-",
"Sample ID":"9 2D2",
"Factors":{"GROUP":"2D2_1","TYPE":"2D"},
"Additional sample data":{"FILE":"2D2","REP":"2","RAW_FILE_NAME":"9 2D2"}
},
{
"Subject ID":"-",
"Sample ID":"10 P2O",
"Factors":{"GROUP":"Outer2_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2O","REP":"2","RAW_FILE_NAME":"10 P2O"}
},
{
"Subject ID":"-",
"Sample ID":"11 P2M",
"Factors":{"GROUP":"Middle2_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2M","REP":"2","RAW_FILE_NAME":"11 P2M"}
},
{
"Subject ID":"-",
"Sample ID":"12 P2C",
"Factors":{"GROUP":"Core2_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2C","REP":"2","RAW_FILE_NAME":"12 P2C"}
},
{
"Subject ID":"-",
"Sample ID":"13 QC10",
"Factors":{"GROUP":"QC4","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 10","REP":"QC","RAW_FILE_NAME":"13 QC10"}
},
{
"Subject ID":"-",
"Sample ID":"14 2D3",
"Factors":{"GROUP":"2D3_1","TYPE":"2D"},
"Additional sample data":{"FILE":"2D3","REP":"3","RAW_FILE_NAME":"14 2D3"}
},
{
"Subject ID":"-",
"Sample ID":"15 P3O",
"Factors":{"GROUP":"Outer3_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3O","REP":"3","RAW_FILE_NAME":"15 P3O"}
},
{
"Subject ID":"-",
"Sample ID":"16 P3M",
"Factors":{"GROUP":"Middle3_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3M","REP":"3","RAW_FILE_NAME":"16 P3M"}
},
{
"Subject ID":"-",
"Sample ID":"17 P3C",
"Factors":{"GROUP":"Core3_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3C","REP":"3","RAW_FILE_NAME":"17 P3C"}
},
{
"Subject ID":"-",
"Sample ID":"18 2D4",
"Factors":{"GROUP":"2D4_1","TYPE":"2D"},
"Additional sample data":{"FILE":"2D4","REP":"4","RAW_FILE_NAME":"18 2D4"}
},
{
"Subject ID":"-",
"Sample ID":"19 P4O",
"Factors":{"GROUP":"Outer4_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4O","REP":"4","RAW_FILE_NAME":"19 P4O"}
},
{
"Subject ID":"-",
"Sample ID":"20 P4M",
"Factors":{"GROUP":"Middle4_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4M","REP":"4","RAW_FILE_NAME":"20 P4M"}
},
{
"Subject ID":"-",
"Sample ID":"21 P4C",
"Factors":{"GROUP":"Core4_1","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4C","REP":"4","RAW_FILE_NAME":"21 P4C"}
},
{
"Subject ID":"-",
"Sample ID":"22 QC20",
"Factors":{"GROUP":"QC5","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 20","REP":"QC","RAW_FILE_NAME":"22 QC20"}
},
{
"Subject ID":"-",
"Sample ID":"23 2D1",
"Factors":{"GROUP":"2D1_2","TYPE":"2D"},
"Additional sample data":{"FILE":"2D1","REP":"1","RAW_FILE_NAME":"23 2D1"}
},
{
"Subject ID":"-",
"Sample ID":"24 P1O",
"Factors":{"GROUP":"Outer_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1O","REP":"1","RAW_FILE_NAME":"24 P1O"}
},
{
"Subject ID":"-",
"Sample ID":"25 P1M",
"Factors":{"GROUP":"Middle1_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1M","REP":"1","RAW_FILE_NAME":"25 P1M"}
},
{
"Subject ID":"-",
"Sample ID":"26 P1C",
"Factors":{"GROUP":"Core_1_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1C","REP":"1","RAW_FILE_NAME":"26 P1C"}
},
{
"Subject ID":"-",
"Sample ID":"27 2D2",
"Factors":{"GROUP":"2D_2_2","TYPE":"2D"},
"Additional sample data":{"FILE":"2D2","REP":"2","RAW_FILE_NAME":"27 2D2"}
},
{
"Subject ID":"-",
"Sample ID":"28 P2O",
"Factors":{"GROUP":"Outer2_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2O","REP":"2","RAW_FILE_NAME":"28 P2O"}
},
{
"Subject ID":"-",
"Sample ID":"29 P2M",
"Factors":{"GROUP":"Middle2_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2M","REP":"2","RAW_FILE_NAME":"29 P2M"}
},
{
"Subject ID":"-",
"Sample ID":"30 P2C",
"Factors":{"GROUP":"Core2_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2C","REP":"2","RAW_FILE_NAME":"30 P2C"}
},
{
"Subject ID":"-",
"Sample ID":"31 QC40",
"Factors":{"GROUP":"QC6","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 40","REP":"QC","RAW_FILE_NAME":"31 QC40"}
},
{
"Subject ID":"-",
"Sample ID":"32 2D3",
"Factors":{"GROUP":"2D3_2","TYPE":"2D"},
"Additional sample data":{"FILE":"2D3","REP":"3","RAW_FILE_NAME":"32 2D3"}
},
{
"Subject ID":"-",
"Sample ID":"33 P3O",
"Factors":{"GROUP":"Outer3_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3O","REP":"3","RAW_FILE_NAME":"33 P3O"}
},
{
"Subject ID":"-",
"Sample ID":"34 P3M",
"Factors":{"GROUP":"Middle3_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3M","REP":"3","RAW_FILE_NAME":"34 P3M"}
},
{
"Subject ID":"-",
"Sample ID":"35 P3C",
"Factors":{"GROUP":"Core3_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3C","REP":"3","RAW_FILE_NAME":"35 P3C"}
},
{
"Subject ID":"-",
"Sample ID":"36 2D4",
"Factors":{"GROUP":"2D4_2","TYPE":"2D"},
"Additional sample data":{"FILE":"2D4","REP":"4","RAW_FILE_NAME":"36 2D4"}
},
{
"Subject ID":"-",
"Sample ID":"37 P4O",
"Factors":{"GROUP":"Outer4_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4O","REP":"4","RAW_FILE_NAME":"37 P4O"}
},
{
"Subject ID":"-",
"Sample ID":"38 P4M",
"Factors":{"GROUP":"Middle4_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4M","REP":"4","RAW_FILE_NAME":"38 P4M"}
},
{
"Subject ID":"-",
"Sample ID":"39 P4C",
"Factors":{"GROUP":"Core4_2","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4C","REP":"4","RAW_FILE_NAME":"39 P4C"}
},
{
"Subject ID":"-",
"Sample ID":"40 QC20",
"Factors":{"GROUP":"QC7","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 20","REP":"QC","RAW_FILE_NAME":"40 QC20"}
},
{
"Subject ID":"-",
"Sample ID":"41 2D1",
"Factors":{"GROUP":"2D1_3","TYPE":"2D"},
"Additional sample data":{"FILE":"2D1","REP":"1","RAW_FILE_NAME":"41 2D1"}
},
{
"Subject ID":"-",
"Sample ID":"42 P1O",
"Factors":{"GROUP":"Outer1_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1O","REP":"1","RAW_FILE_NAME":"42 P1O"}
},
{
"Subject ID":"-",
"Sample ID":"43 P1M",
"Factors":{"GROUP":"Middle1_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1M","REP":"1","RAW_FILE_NAME":"43 P1M"}
},
{
"Subject ID":"-",
"Sample ID":"44 P1C",
"Factors":{"GROUP":"Core1_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P1C","REP":"1","RAW_FILE_NAME":"44 P1C"}
},
{
"Subject ID":"-",
"Sample ID":"45 2D2",
"Factors":{"GROUP":"2D2_3","TYPE":"2D"},
"Additional sample data":{"FILE":"2D2","REP":"2","RAW_FILE_NAME":"45 2D2"}
},
{
"Subject ID":"-",
"Sample ID":"46 P2O",
"Factors":{"GROUP":"Outer2_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2O","REP":"2","RAW_FILE_NAME":"46 P2O"}
},
{
"Subject ID":"-",
"Sample ID":"47 P2M",
"Factors":{"GROUP":"Middle2_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2M","REP":"2","RAW_FILE_NAME":"47 P2M"}
},
{
"Subject ID":"-",
"Sample ID":"48 P2C",
"Factors":{"GROUP":"Core2_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P2C","REP":"2","RAW_FILE_NAME":"48 P2C"}
},
{
"Subject ID":"-",
"Sample ID":"49 QC40",
"Factors":{"GROUP":"QC8","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 40","REP":"QC","RAW_FILE_NAME":"49 QC40"}
},
{
"Subject ID":"-",
"Sample ID":"50 2D3",
"Factors":{"GROUP":"2D3_3","TYPE":"2D"},
"Additional sample data":{"FILE":"2D3","REP":"3","RAW_FILE_NAME":"50 2D3"}
},
{
"Subject ID":"-",
"Sample ID":"51 P3O",
"Factors":{"GROUP":"Outer3_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3O","REP":"3","RAW_FILE_NAME":"51 P3O"}
},
{
"Subject ID":"-",
"Sample ID":"52 P3M",
"Factors":{"GROUP":"Middle3_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3M","REP":"3","RAW_FILE_NAME":"52 P3M"}
},
{
"Subject ID":"-",
"Sample ID":"53 P3C",
"Factors":{"GROUP":"Core3_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P3C","REP":"3","RAW_FILE_NAME":"53 P3C"}
},
{
"Subject ID":"-",
"Sample ID":"54 2D4",
"Factors":{"GROUP":"2D4_3","TYPE":"2D"},
"Additional sample data":{"FILE":"2D4","REP":"4","RAW_FILE_NAME":"54 2D4"}
},
{
"Subject ID":"-",
"Sample ID":"55 P4O",
"Factors":{"GROUP":"Outer4_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4O","REP":"4","RAW_FILE_NAME":"55 P4O"}
},
{
"Subject ID":"-",
"Sample ID":"56 P4M",
"Factors":{"GROUP":"Middle4_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4M","REP":"4","RAW_FILE_NAME":"56 P4M"}
},
{
"Subject ID":"-",
"Sample ID":"57 P4C",
"Factors":{"GROUP":"Core4_3","TYPE":"SPHEROID"},
"Additional sample data":{"FILE":"P4C","REP":"4","RAW_FILE_NAME":"57 P4C"}
},
{
"Subject ID":"-",
"Sample ID":"58 QC10",
"Factors":{"GROUP":"QC9","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 10","REP":"QC","RAW_FILE_NAME":"58 QC10"}
},
{
"Subject ID":"-",
"Sample ID":"59 QC20",
"Factors":{"GROUP":"QC10","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 20","REP":"QC","RAW_FILE_NAME":"59 QC20"}
},
{
"Subject ID":"-",
"Sample ID":"60 QC40",
"Factors":{"GROUP":"QC11","TYPE":"QC"},
"Additional sample data":{"FILE":"QC 40","REP":"QC","RAW_FILE_NAME":"60 QC40"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cell Lysates from 2D Monolayers and serially-trypsinized spheroids was subjected to lipid extraction","SAMPLE_TYPE":"Cultured cells","STORAGE_CONDITIONS":"-80℃","COLLECTION_TUBE_TEMP":"4","ADDITIVES":"1X PBS"},

"TREATMENT":{"TREATMENT_SUMMARY":"HCT 116 2D monolayers were cultured per ATCC protocol, while HCT 116 3D spheroids were cultured for 14 days. At Day 14, the spheroids were subjected to Serial Trypsinization in order to obtain discrete cell populations from spheroids representing the outer, middle, and core regions."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Lipid extraction by MTBE/methanol/water solvent system","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"liquid-liquid extraction","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"9:1 Methanol/Toluene","SAMPLE_SPIKING":"equiSPLASH LIPIDOMIX standards"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1260","COLUMN_NAME":"Thermo Accucore C30 (100 x 2.1 mm, 2.6 um)","FLOW_RATE":"400uL/min","COLUMN_TEMPERATURE":"50","SOLVENT_A":"50/50 Water/Acetonitrile, 10 mM Ammonium Formate","SOLVENT_B":"90/10 Isopronanol/Acetonitrile, 10 mM Ammonium Formate","INJECTION_TEMPERATURE":"4","INTERNAL_STANDARD":"equiSPLASH LIPIDOMIX","SAMPLE_INJECTION":"2"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Campus Chemical Instrument Center","OPERATOR_NAME":"Fernando Tobias","DETECTOR_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Agilent 6545 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"MS-Only on biological samples, Auto-MSMS on Pooled Sample"},

"MS_METABOLITE_DATA":{
"Units":"pmol lipid/ ug protein",

"Data":[{"Metabolite":"SHexCer 40:1;2O","2 QC10":"0.003958168","3 QC20":"0.003978522","13 QC10":"0.003695502","22 QC20":"0.004179204","31 QC40":"0.003757288","5 2D1":"0.002301919","23 2D1":"0.00270319","41 2D1":"0.00267364","9 2D2":"0.003624518","27 2D2":"0.00395088","45 2D2":"0.004088659","14 2D3":"0.003029374","32 2D3":"0.003745014","18 2D4":"0.002643488","36 2D4":"0.002889606","54 2D4":"0.002603668","6 P1O":"0.005218078","24 P1O":"0.006099085","42 P1O":"0.00596127","10 P2O":"0.005161572","28 P2O":"0.00602599","46 P2O":"0.006187302","15 P3O":"0.005250471","33 P3O":"0.006223383","19 P4O":"0.005973457","37 P4O":"0.006383681","55 P4O":"0.006121197","7 P1M":"0.00556254","25 P1M":"0.0063397","43 P1M":"0.00619978","11 P2M":"0.006742259","29 P2M":"0.007365939","47 P2M":"0.008245906","16 P3M":"0.006507236","20 P4M":"0.006790357","38 P4M":"0.007427782","56 P4M":"0.006749982","8 P1C":"0.006922742","26 P1C":"0.007689614","12 P2C":"0.005228908","30 P2C":"0.006025091","48 P2C":"0.005614084","17 P3C":"0.005531007","35 P3C":"0.006106578","21 P4C":"0.00707875","39 P4C":"0.007228262","57 P4C":"0.006891659"},{"Metabolite":"SHexCer 42:1;2O","2 QC10":"0.0188869","3 QC20":"0.01874268","13 QC10":"0.01884251","22 QC20":"0.02014945","31 QC40":"0.02091553","5 2D1":"0.01110632","23 2D1":"0.01307294","41 2D1":"0.01270254","9 2D2":"0.02053779","27 2D2":"0.02561773","45 2D2":"0.02648022","14 2D3":"0.01833958","32 2D3":"0.02536188","18 2D4":"0.01532612","36 2D4":"0.01588171","54 2D4":"0.01522641","6 P1O":"0.03080532","24 P1O":"0.03541313","42 P1O":"0.0359574","10 P2O":"0.02931169","28 P2O":"0.03268446","46 P2O":"0.03536906","15 P3O":"0.03312673","33 P3O":"0.03814265","19 P4O":"0.03447118","37 P4O":"0.03602262","55 P4O":"0.03570697","7 P1M":"0.02947566","25 P1M":"0.03347101","43 P1M":"0.03445606","11 P2M":"0.03416705","29 P2M":"0.03870721","47 P2M":"0.0424833","16 P3M":"0.03634249","20 P4M":"0.03534885","38 P4M":"0.03846451","56 P4M":"0.03645266","8 P1C":"0.03531765","26 P1C":"0.04037875","12 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P2M":"0.0174154","29 P2M":"0.01900681","47 P2M":"0.02433666","16 P3M":"0.01790238","20 P4M":"0.01637954","38 P4M":"0.01810631","56 P4M":"0.01560559","8 P1C":"0.008333804","26 P1C":"0.006855217","12 P2C":"0.005766566","30 P2C":"0.005412119","48 P2C":"0.005667866","17 P3C":"0.008058304","35 P3C":"0.008874986","21 P4C":"0.008998735","39 P4C":"0.009354879","57 P4C":"0.009760044"},{"Metabolite":"Cer 42:3;2O|Cer 18:2;2O/24:1","2 QC10":"0.008011248","3 QC20":"0.009225876","13 QC10":"0.009740098","22 QC20":"0.0103852","31 QC40":"0.008534536","5 2D1":"0.004594421","23 2D1":"0.004655133","41 2D1":"0.004864523","9 2D2":"0.005895357","27 2D2":"0.006473596","45 2D2":"0.00795141","14 2D3":"0.007755113","32 2D3":"0.01149267","18 2D4":"0.006528926","36 2D4":"0.006307231","54 2D4":"0.006786458","6 P1O":"0.009491951","24 P1O":"0.01004242","42 P1O":"0.01203098","10 P2O":"0.008167181","28 P2O":"0.008529547","46 P2O":"0.01121169","15 P3O":"0.009252579","33 P3O":"0.01068161","19 P4O":"0.01165787","37 P4O":"0.01130497","55 P4O":"0.01244308","7 P1M":"0.01452017","25 P1M":"0.01562874","43 P1M":"0.01673603","11 P2M":"0.02077787","29 P2M":"0.02272085","47 P2M":"0.0293025","16 P3M":"0.01967146","20 P4M":"0.02027127","38 P4M":"0.02359953","56 P4M":"0.02044997","8 P1C":"0.01306222","26 P1C":"0.01037503","12 P2C":"0.008002608","30 P2C":"0.007976176","48 P2C":"0.008300263","17 P3C":"0.01156394","35 P3C":"0.01300817","21 P4C":"0.01607868","39 P4C":"0.01636851","57 P4C":"0.01798372"},{"Metabolite":"Cer 42:1;2O|Cer 18:0;2O/24:1","2 QC10":"0.01845073","3 QC20":"0.0210436","13 QC10":"0.02216945","22 QC20":"0.02196109","31 QC40":"0.02033529","5 2D1":"0.00601078","23 2D1":"0.006608856","41 2D1":"0.006826295","9 2D2":"0.005330078","27 2D2":"0.005839502","45 2D2":"0.006647567","14 2D3":"0.008478162","32 2D3":"0.0111326","18 2D4":"0.008525164","36 2D4":"0.008433037","54 2D4":"0.009141793","6 P1O":"0.01998424","24 P1O":"0.02085679","42 P1O":"0.02310425","10 P2O":"0.01747716","28 P2O":"0.01821234","46 P2O":"0.02061144","15 P3O":"0.01047463","33 P3O":"0.01127233","19 P4O":"0.02253493","37 P4O":"0.02231045","55 P4O":"0.02450536","7 P1M":"0.04502305","25 P1M":"0.04668419","43 P1M":"0.04891258","11 P2M":"0.06086024","29 P2M":"0.06405008","47 P2M":"0.07890031","16 P3M":"0.06036881","20 P4M":"0.05095495","38 P4M":"0.05552046","56 P4M":"0.05014566","8 P1C":"0.02558917","26 P1C":"0.01997719","12 P2C":"0.01954849","30 P2C":"0.01982784","48 P2C":"0.0199126","17 P3C":"0.02721828","35 P3C":"0.02909276","21 P4C":"0.02851321","39 P4C":"0.02944873","57 P4C":"0.03056676"},{"Metabolite":"Cer 42:0;2O|Cer 18:0;2O/24:0","2 QC10":"0.04041511","3 QC20":"0.04973792","13 QC10":"0.04731998","22 QC20":"0.04877719","31 QC40":"0.0413866","5 2D1":"0.01218532","23 2D1":"0.01263473","41 2D1":"0.01287229","9 2D2":"0.007380933","27 2D2":"0.008225434","45 2D2":"0.00992816","14 2D3":"0.01547099","32 2D3":"0.01946418","18 2D4":"0.01560184","36 2D4":"0.01533926","54 2D4":"0.01653405","6 P1O":"0.05011648","24 P1O":"0.05097229","42 P1O":"0.05604855","10 P2O":"0.04478865","28 P2O":"0.04485008","46 P2O":"0.05268248","15 P3O":"0.02429488","33 P3O":"0.02272665","19 P4O":"0.05314913","37 P4O":"0.05254744","55 P4O":"0.05543118","7 P1M":"0.1042222","25 P1M":"0.1046598","43 P1M":"0.1053558","11 P2M":"0.1267928","29 P2M":"0.1329377","47 P2M":"0.1478851","16 P3M":"0.1217454","20 P4M":"0.1039333","38 P4M":"0.1109376","56 P4M":"0.099626","8 P1C":"0.06429724","26 P1C":"0.04632623","12 P2C":"0.04771712","30 P2C":"0.04733444","48 P2C":"0.04722274","17 P3C":"0.06622646","35 P3C":"0.06676225","21 P4C":"0.0652684","39 P4C":"0.06633941","57 P4C":"0.07017534"},{"Metabolite":"Cer 44:1;2O|Cer 18:0;2O/26:1","2 QC10":"0.003053958","3 QC20":"0.003854682","13 QC10":"0.003762275","22 QC20":"0.004108976","31 QC40":"0.003629165","5 2D1":"0.000726201","23 2D1":"0.000719735","41 2D1":"0.00079197","9 2D2":"0.001170238","27 2D2":"0.001265716","45 2D2":"0.0014753","14 2D3":"0.000827838","32 2D3":"0.001102983","18 2D4":"0.000997867","36 2D4":"0.000998534","54 2D4":"0.001052037","6 P1O":"0.003240478","24 P1O":"0.003456894","42 P1O":"0.003794842","10 P2O":"0.002688978","28 P2O":"0.002835225","46 P2O":"0.003425976","15 P3O":"0.001619904","33 P3O":"0.001538194","19 P4O":"0.003634801","37 P4O":"0.003622883","55 P4O":"0.003820935","7 P1M":"0.007245686","25 P1M":"0.007828507","43 P1M":"0.008263635","11 P2M":"0.01021286","29 P2M":"0.0113344","47 P2M":"0.01426836","16 P3M":"0.009933061","20 P4M":"0.008295864","38 P4M":"0.009597697","56 P4M":"0.007952757","8 P1C":"0.004214689","26 P1C":"0.003016376","12 P2C":"0.002899738","30 P2C":"0.002859174","48 P2C":"0.002999123","17 P3C":"0.004157544","35 P3C":"0.004677887","21 P4C":"0.004262343","39 P4C":"0.004587024","57 P4C":"0.004906468"}],

"Metabolites":[{"Metabolite":"SHexCer 40:1;2O","Alignment ID":"19293","Average Rt(min)":"15.593","Average Mz":"862.61084","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.293","MS/MS assigned":"TRUE","Reference RT":"9.65","Reference m/z":"862.6084","Formula":"C46H89NO11S","Ontology":"SHexCer","INCHIKEY":"QOLPJRGLDWCGJQ-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SHexCer 42:1;2O","Alignment ID":"19967","Average Rt(min)":"17.047","Average Mz":"890.64136","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 19968; adduct linked to 18586_[M-H2O-H]-","Fill %":"0.586","MS/MS assigned":"TRUE","Reference RT":"10.51","Reference m/z":"890.63971","Formula":"C48H93NO11S","Ontology":"SHexCer","INCHIKEY":"YMXSSEPSWDLDTL-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SHexCer 42:2;3O","Alignment ID":"20323","Average Rt(min)":"15.637","Average Mz":"904.61975","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.724","MS/MS assigned":"TRUE","Reference RT":"9.2","Reference m/z":"904.6189","Formula":"C48H91NO12S","Ontology":"SHexCer","INCHIKEY":"FUJNTQNROAHGFC-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"SHexCer 41:2;3O","Alignment ID":"19957","Average Rt(min)":"14.136","Average Mz":"890.58716","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.172","MS/MS assigned":"TRUE","Reference RT":"9.06","Reference m/z":"890.60327","Formula":"C47H89NO12S","Ontology":"SHexCer","INCHIKEY":"SMNXJGBSQBBSKA-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCC)C(O)CCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"SHexCer 42:2;2O","Alignment ID":"19898","Average Rt(min)":"15.464","Average Mz":"888.62549","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23310","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"9.74","Reference m/z":"888.62402","Formula":"C48H91NO11S","Ontology":"SHexCer","INCHIKEY":"ZAUFNJHPYFKTHJ-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCC)CCCCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"SHexCer 34:0;2O","Alignment ID":"16832","Average Rt(min)":"11.071","Average Mz":"780.53094","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.621","MS/MS assigned":"TRUE","Reference RT":"8.51","Reference m/z":"780.53009","Formula":"C40H79NO11S","Ontology":"SHexCer","INCHIKEY":"TVPZOCANXQKJBW-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SHexCer 42:1;3O","Alignment ID":"20366","Average Rt(min)":"16.738","Average Mz":"906.63696","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.84","Reference m/z":"906.63458","Formula":"C48H93NO12S","Ontology":"SHexCer","INCHIKEY":"ZHDPOGHAYPFGQT-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SHexCer 34:1;2O","Alignment ID":"16762","Average Rt(min)":"10.433","Average Mz":"778.51538","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.983","MS/MS assigned":"TRUE","Reference RT":"8.49","Reference m/z":"778.51453","Formula":"C40H77NO11S","Ontology":"SHexCer","INCHIKEY":"GNEPXEXPDFPEGA-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SHexCer 32:1;2O","Alignment ID":"15838","Average Rt(min)":"8.701","Average Mz":"750.48547","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.18","Reference m/z":"750.48322","Formula":"C38H73NO11S","Ontology":"SHexCer","INCHIKEY":"QEDLGVDQCKJDSB-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PS 36:1|PS 18:0_18:1","Alignment ID":"17084","Average Rt(min)":"14.239","Average Mz":"788.54761","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.897","MS/MS assigned":"TRUE","Reference RT":"8.85","Reference m/z":"788.54468","Formula":"C42H80NO10P","Ontology":"PS","INCHIKEY":"AJFWREUFUPEYII-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PS 40:4|PS 18:0_22:4","Alignment ID":"18641","Average Rt(min)":"14.137","Average Mz":"838.56323","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.85","Reference m/z":"838.56042","Formula":"C46H82NO10P","Ontology":"PS","INCHIKEY":"LJUFXCVFKSJRPV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 40:6|PI 18:0_22:6","Alignment ID":"20406","Average Rt(min)":"12.575","Average Mz":"909.55157","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18437_[M-H2O-H]-","Fill %":"0.862","MS/MS assigned":"TRUE","Reference RT":"8.45","Reference m/z":"909.54993","Formula":"C49H83O13P","Ontology":"PI","INCHIKEY":"DJVOKHFQPGWUPK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:4|PI 16:0_20:4","Alignment ID":"19113","Average Rt(min)":"11.077","Average Mz":"857.51923","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"found in higher mz's MsMs_20930","Fill %":"0.948","MS/MS assigned":"TRUE","Reference RT":"8.13","Reference m/z":"857.51862","Formula":"C45H79O13P","Ontology":"PI","INCHIKEY":"VWRYMIZQLPXULA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PI 40:1|PI 18:0_22:1","Alignment ID":"20651","Average Rt(min)":"16.995","Average Mz":"919.6308","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 20650; adduct linked to 19549_[M-H]-","Fill %":"0.276","MS/MS assigned":"TRUE","Reference RT":"10.58","Reference m/z":"919.62811","Formula":"C49H93O13P","Ontology":"PI","INCHIKEY":"WMWWIUFCIQYQIF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 40:5|PI 18:0_22:5","Alignment ID":"20452","Average Rt(min)":"13.59","Average Mz":"911.5686","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19865_[M+Cl]-; similar chromatogram in higher mz_22325","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"8.52","Reference m/z":"911.56549","Formula":"C49H85O13P","Ontology":"PI","INCHIKEY":"QLABQLNIHHHJCI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:3|PI 18:1_18:2","Alignment ID":"19182","Average Rt(min)":"11.708","Average Mz":"859.53571","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18706_[M-H2O-H]-; adduct linked to 20089_[M+Cl]-; similar chromatogram in higher mz_22863","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"8.21","Reference m/z":"859.53418","Formula":"C45H81O13P","Ontology":"PI","INCHIKEY":"MXJMOLQIXMJUEL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PI 38:2|PI 18:0_20:2","Alignment ID":"19921","Average Rt(min)":"14.83","Average Mz":"889.58398","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23328","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.97","Reference m/z":"889.58118","Formula":"C47H87O13P","Ontology":"PI","INCHIKEY":"RZFIPFIGUWXYNB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 38:3|PI 18:0_20:3","Alignment ID":"19863","Average Rt(min)":"13.477","Average Mz":"887.56622","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_21431; found in higher mz's MsMs_21431; similar chromatogram in higher mz_22661","Fill %":"0.948","MS/MS assigned":"TRUE","Reference RT":"8.73","Reference m/z":"887.56549","Formula":"C47H85O13P","Ontology":"PI","INCHIKEY":"GGSSNEAFVQRIHU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 40:3|PI 18:0_22:3","Alignment ID":"20553","Average Rt(min)":"15.147","Average Mz":"915.599","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.15","Reference m/z":"915.5968","Formula":"C49H89O13P","Ontology":"PI","INCHIKEY":"FPMGZGDSFLCJRN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:5","Alignment ID":"19056","Average Rt(min)":"10.038","Average Mz":"855.50366","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.08","Reference m/z":"855.50293","Formula":"C45H77O13P","Ontology":"PI","INCHIKEY":"OTIOSSJINHDJFG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCC"},{"Metabolite":"PI 32:2|PI 16:1_16:1","Alignment ID":"17624","Average Rt(min)":"9.218","Average Mz":"805.48938","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18704_[M+Cl]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"7.89","Reference m/z":"805.4873","Formula":"C41H75O13P","Ontology":"PI","INCHIKEY":"HBPXEBWVNAJRCA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC"},{"Metabolite":"PI 36:0|PI 18:0_18:0","Alignment ID":"19377","Average Rt(min)":"15.49","Average Mz":"865.58258","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.655","MS/MS assigned":"TRUE","Reference RT":"9.36","Reference m/z":"865.58118","Formula":"C45H87O13P","Ontology":"PI","INCHIKEY":"FQZQXPXKJFOAGE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:1|PI 18:0_18:1","Alignment ID":"19323","Average Rt(min)":"14.131","Average Mz":"863.56769","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.966","MS/MS assigned":"TRUE","Reference RT":"8.87","Reference m/z":"863.56549","Formula":"C45H85O13P","Ontology":"PI","INCHIKEY":"YOBFISPJJWPPTK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 38:4|PI 18:0_20:4","Alignment ID":"19808","Average Rt(min)":"12.869","Average Mz":"885.55365","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22242; found in higher mz's MsMs_21403; similar chromatogram in higher mz_21767; similar chromatogram in higher mz_21150; similar chromatogram in higher mz_23485","Fill %":"1","MS/MS assigned":"TRUE","Reference RT":"8.45","Reference m/z":"885.54993","Formula":"C47H83O13P","Ontology":"PI","INCHIKEY":"OJESNYFIPWSOPO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 38:1|PI 18:0_20:1","Alignment ID":"19996","Average Rt(min)":"15.558","Average Mz":"891.59845","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"9.47","Reference m/z":"891.5968","Formula":"C47H89O13P","Ontology":"PI","INCHIKEY":"LTAQEXVIISNEHI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 32:1|PI 18:0_14:1","Alignment ID":"17727","Average Rt(min)":"10.886","Average Mz":"807.50531","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.741","MS/MS assigned":"TRUE","Reference RT":"8.19","Reference m/z":"807.50293","Formula":"C41H77O13P","Ontology":"PI","INCHIKEY":"BYMPXXIMCOADAJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 40:2|PI 18:0_22:2","Alignment ID":"20604","Average Rt(min)":"16.008","Average Mz":"917.61371","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.74","Reference m/z":"917.61249","Formula":"C49H91O13P","Ontology":"PI","INCHIKEY":"VIFLBOZTTASJKF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 38:5|PI 18:0_20:5","Alignment ID":"19772","Average Rt(min)":"11.827","Average Mz":"883.53827","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23058","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.26","Reference m/z":"883.53418","Formula":"C47H81O13P","Ontology":"PI","INCHIKEY":"SUYDNPBYMBTSMM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 39:2|PI 18:0_21:2","Alignment ID":"20289","Average Rt(min)":"15.283","Average Mz":"903.59711","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19842_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.28","Reference m/z":"903.5968","Formula":"C48H89O13P","Ontology":"PI","INCHIKEY":"DKDHMBPPRHUOTR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:2|PI 18:0_18:2","Alignment ID":"19251","Average Rt(min)":"13.269","Average Mz":"861.55078","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.61","Reference m/z":"861.54993","Formula":"C45H83O13P","Ontology":"PI","INCHIKEY":"KZVRAFHIKMDULK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 30:1|PI 16:0_14:1","Alignment ID":"16800","Average Rt(min)":"9.052","Average Mz":"779.47314","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_19620","Fill %":"0.345","MS/MS assigned":"TRUE","Reference RT":"7.84","Reference m/z":"779.47162","Formula":"C39H73O13P","Ontology":"PI","INCHIKEY":"OWZHSYUXZCOOOJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PI 38:6|PI 16:0_22:6","Alignment ID":"19736","Average Rt(min)":"10.787","Average Mz":"881.51959","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_21300; similar chromatogram in higher mz_22305; similar chromatogram in higher mz_22647","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.1","Reference m/z":"881.51862","Formula":"C47H79O13P","Ontology":"PI","INCHIKEY":"FPHAZHKZJQOPBU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PI 32:1|PI 16:0_16:1","Alignment ID":"17725","Average Rt(min)":"10.69","Average Mz":"807.50415","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"found in higher mz's MsMs_19911; adduct linked to 16499_[M-H]-","Fill %":"0.879","MS/MS assigned":"TRUE","Reference RT":"8.18","Reference m/z":"807.50293","Formula":"C41H77O13P","Ontology":"PI","INCHIKEY":"QAWXBJDYTIBLRK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PI 39:3|PI 18:0_21:3","Alignment ID":"20236","Average Rt(min)":"14.387","Average Mz":"901.58423","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.96","Reference m/z":"901.58118","Formula":"C48H87O13P","Ontology":"PI","INCHIKEY":"CYMDUGNVEBGOQY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:5|PI 16:1_20:4","Alignment ID":"19057","Average Rt(min)":"9.614","Average Mz":"855.5047","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_19409","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8","Reference m/z":"855.50293","Formula":"C45H77O13P","Ontology":"PI","INCHIKEY":"HBRQUUCXZMGFFA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCC"},{"Metabolite":"PG 32:0|PG 16:0_16:0_A","Alignment ID":"14832","Average Rt(min)":"12.576","Average Mz":"721.50488","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_19256","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.78","Reference m/z":"721.5025","Formula":"C38H75O10P","Ontology":"PG","INCHIKEY":"BIABMEZBCHDPBV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 32:0|PG 16:0_16:0_B","Alignment ID":"14830","Average Rt(min)":"11.765","Average Mz":"721.50366","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_16051; similar chromatogram in higher mz_22665","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"8.78","Reference m/z":"721.5025","Formula":"C38H75O10P","Ontology":"PG","INCHIKEY":"BIABMEZBCHDPBV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 42:9|PG 20:3_22:6","Alignment ID":"18757","Average Rt(min)":"9.41","Average Mz":"843.51971","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19405_[M+Hac-H]-; similar chromatogram in higher mz_20735","Fill %":"0.724","MS/MS assigned":"TRUE","Reference RT":"8.12","Reference m/z":"843.51819","Formula":"C48H77O10P","Ontology":"PG","INCHIKEY":"IUAHNRBNAVSHBB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PG 44:12|PG 22:6_22:6","Alignment ID":"19364","Average Rt(min)":"8.974","Average Mz":"865.50433","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"7.84","Reference m/z":"865.5025","Formula":"C50H75O10P","Ontology":"PG","INCHIKEY":"XACKZSRNTPEYBU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PG 38:4|PG 18:0_20:4","Alignment ID":"17380","Average Rt(min)":"13.277","Average Mz":"797.53815","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.741","MS/MS assigned":"TRUE","Reference RT":"8.56","Reference m/z":"797.53381","Formula":"C44H79O10P","Ontology":"PG","INCHIKEY":"JDHPBMPBPWNFFB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PG 38:5|PG 18:1_20:4","Alignment ID":"17310","Average Rt(min)":"10.947","Average Mz":"795.51752","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19078_[M+Hac-H]-","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"8.39","Reference m/z":"795.51819","Formula":"C44H77O10P","Ontology":"PG","INCHIKEY":"ODHQFFNXKQCMPG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PG 38:6|PG 16:0_22:6_A","Alignment ID":"17239","Average Rt(min)":"10.231","Average Mz":"793.5036","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22111","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.26","Reference m/z":"793.5025","Formula":"C44H75O10P","Ontology":"PG","INCHIKEY":"HUFCXYMYEWLLHT-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 32:1|PG 14:0_18:1","Alignment ID":"14757","Average Rt(min)":"10.012","Average Mz":"719.48871","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15599_[M+Hac-H]-","Fill %":"0.534","MS/MS assigned":"TRUE","Reference RT":"8.47","Reference m/z":"719.48688","Formula":"C38H73O10P","Ontology":"PG","INCHIKEY":"GKSUEOBCMJKHAW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCC"},{"Metabolite":"PG 34:3|PG 16:1_18:2","Alignment ID":"15601","Average Rt(min)":"10.17","Average Mz":"743.48755","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 17729_[M+FA-H]-","Fill %":"0.776","MS/MS assigned":"TRUE","Reference RT":"8.15","Reference m/z":"743.48688","Formula":"C40H73O10P","Ontology":"PG","INCHIKEY":"PTJBFPPEYDFAAQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCC"},{"Metabolite":"PG 38:6|PG 16:0_22:6_B","Alignment ID":"17241","Average Rt(min)":"10.614","Average Mz":"793.50494","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18389_[M+Cl]-","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"8.26","Reference m/z":"793.5025","Formula":"C44H75O10P","Ontology":"PG","INCHIKEY":"HUFCXYMYEWLLHT-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 34:3|PE 16:1_18:2","Alignment ID":"14541","Average Rt(min)":"11.804","Average Mz":"712.4942","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_21116; similar chromatogram in higher mz_20044","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.77","Reference m/z":"712.49231","Formula":"C39H72NO8P","Ontology":"PE","INCHIKEY":"SSRRIJSEUKHYFB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE 40:5|PE 18:0_22:5","Alignment ID":"17217","Average Rt(min)":"15.704","Average Mz":"792.55756","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_20263; adduct linked to 17982_[M+Hac-H]-; similar chromatogram in higher mz_18660","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"10.11","Reference m/z":"792.55487","Formula":"C45H80NO8P","Ontology":"PE","INCHIKEY":"KYERVKWKQQBRQB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 34:1|PE 16:0_18:1","Alignment ID":"14662","Average Rt(min)":"14.617","Average Mz":"716.52435","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 12528_[M-H2O-H]-","Fill %":"0.948","MS/MS assigned":"TRUE","Reference RT":"9.91","Reference m/z":"716.52362","Formula":"C39H76NO8P","Ontology":"PE","INCHIKEY":"FHQVHHIBKUMWTI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:1|PE 18:0_18:1","Alignment ID":"15646","Average Rt(min)":"16.309","Average Mz":"744.55585","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23339_[2M-H]-","Fill %":"0.966","MS/MS assigned":"TRUE","Reference RT":"10.8","Reference m/z":"744.55487","Formula":"C41H80NO8P","Ontology":"PE","INCHIKEY":"JQKOHRZNEOQNJE-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 40:6|PE 18:1_22:5","Alignment ID":"17139","Average Rt(min)":"13.582","Average Mz":"790.54071","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.76","Reference m/z":"790.53918","Formula":"C45H78NO8P","Ontology":"PE","INCHIKEY":"IZEXFAOLFRVCJS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE 38:7|PE 16:1_22:6","Alignment ID":"16153","Average Rt(min)":"11.35","Average Mz":"760.49603","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15555_[M-H2O-H]-","Fill %":"0.759","MS/MS assigned":"TRUE","Reference RT":"8.54","Reference m/z":"760.49231","Formula":"C43H72NO8P","Ontology":"PE","INCHIKEY":"PMUXXFUNXMXIFC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE 40:6|PE 18:0_22:6","Alignment ID":"17138","Average Rt(min)":"14.714","Average Mz":"790.54047","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23011; adduct linked to 17474_[M+FA-H]-","Fill %":"0.862","MS/MS assigned":"TRUE","Reference RT":"9.87","Reference m/z":"790.53918","Formula":"C45H78NO8P","Ontology":"PE","INCHIKEY":"XYYHNDVKALDFHQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 38:3|PE 18:0_20:3_A","Alignment ID":"16407","Average Rt(min)":"15.636","Average Mz":"768.55609","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_20323; adduct linked to 14839_[M-2H]-; similar chromatogram in higher mz_20976","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.38","Reference m/z":"768.55487","Formula":"C43H80NO8P","Ontology":"PE","INCHIKEY":"MSYFXMJDQLPRGO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:3|PE 16:0_20:3","Alignment ID":"15499","Average Rt(min)":"14.424","Average Mz":"740.52637","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 14462","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"9.66","Reference m/z":"740.52362","Formula":"C41H76NO8P","Ontology":"PE","INCHIKEY":"IQLKOURRKVPATH-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 33:1|PE 16:0_17:1","Alignment ID":"14168","Average Rt(min)":"13.789","Average Mz":"702.50977","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 16246_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.66","Reference m/z":"702.50787","Formula":"C38H74NO8P","Ontology":"PE","INCHIKEY":"CBDUTJYWWDMHBN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 40:2|PE 18:1_22:1","Alignment ID":"17412","Average Rt(min)":"17.825","Average Mz":"798.60248","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 14808_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.61","Reference m/z":"798.60181","Formula":"C45H86NO8P","Ontology":"PE","INCHIKEY":"HIGXQDJTUMSNNI-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE 32:2|PE 16:1_16:1","Alignment ID":"13622","Average Rt(min)":"11.324","Average Mz":"686.47778","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_17282; similar chromatogram in higher mz_18954; similar chromatogram in higher mz_22953","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.62","Reference m/z":"686.47662","Formula":"C37H70NO8P","Ontology":"PE","INCHIKEY":"PGPMCWZMPPZJML-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE 37:2|PE 18:1_19:1","Alignment ID":"16032","Average Rt(min)":"15.582","Average Mz":"756.55518","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15440_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.63","Reference m/z":"756.55487","Formula":"C42H80NO8P","Ontology":"PE","INCHIKEY":"VYGBMMLRWMCCRC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE 44:5|PE 24:1_20:4","Alignment ID":"18918","Average Rt(min)":"18.116","Average Mz":"848.63397","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23075; similar chromatogram in higher mz_23108","Fill %":"0.638","MS/MS assigned":"TRUE","Reference RT":"12.55","Reference m/z":"848.61749","Formula":"C49H88NO8P","Ontology":"PE","INCHIKEY":"CORIUPZXHHSRSP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"PE 38:1|PE 18:0_20:1","Alignment ID":"16537","Average Rt(min)":"17.697","Average Mz":"772.58765","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23473_[2M-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.18","Reference m/z":"772.58618","Formula":"C43H84NO8P","Ontology":"PE","INCHIKEY":"DBYSGBYABPVNGO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 40:4|PE 18:0_22:4","Alignment ID":"17288","Average Rt(min)":"16.152","Average Mz":"794.57269","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23482_[2M-H]-; similar chromatogram in higher mz_19628","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.87","Reference m/z":"794.5705","Formula":"C45H82NO8P","Ontology":"PE","INCHIKEY":"TVACGFJBGVEGCR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:5|PE 16:1_20:4","Alignment ID":"15343","Average Rt(min)":"11.672","Average Mz":"736.49384","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 17464_[M+FA-H]-; adduct linked to 17940_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.76","Reference m/z":"736.49231","Formula":"C41H72NO8P","Ontology":"PE","INCHIKEY":"CXGZFWPMXPAZEA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE 38:3|PE 18:0_20:3_B","Alignment ID":"16408","Average Rt(min)":"16.129","Average Mz":"768.55725","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22336","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.38","Reference m/z":"768.55487","Formula":"C43H80NO8P","Ontology":"PE","INCHIKEY":"MSYFXMJDQLPRGO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:3|PE 18:1_18:2","Alignment ID":"15498","Average Rt(min)":"13.883","Average Mz":"740.52533","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.35","Reference m/z":"740.52362","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 38:4|PE 16:0_22:4","Alignment ID":"16351","Average Rt(min)":"14.464","Average Mz":"766.5412","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_16664; similar chromatogram in higher mz_19920; similar chromatogram in higher mz_19990; similar chromatogram in higher mz_17975","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.97","Reference m/z":"766.53918","Formula":"C43H78NO8P","Ontology":"PE","INCHIKEY":"ICYDFONFTSPCRL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 40:4|PE 20:0_20:4","Alignment ID":"17289","Average Rt(min)":"16.694","Average Mz":"794.5733","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18410_[M+Cl]-; similar chromatogram in higher mz_19629","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"11.22","Reference m/z":"794.5705","Formula":"C45H82NO8P","Ontology":"PE","INCHIKEY":"MIPOZDXFSKBSGM-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:2|PE 18:1_18:1","Alignment ID":"15564","Average Rt(min)":"15.149","Average Mz":"742.54083","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_20429; similar chromatogram in higher mz_23284; similar chromatogram in higher mz_18216","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.93","Reference m/z":"742.53918","Formula":"C41H78NO8P","Ontology":"PE","INCHIKEY":"MWRBNPKJOOWZPW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE 35:1|PE 17:0_18:1","Alignment ID":"15141","Average Rt(min)":"15.14","Average Mz":"730.5448","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.29","Reference m/z":"730.53918","Formula":"C40H78NO8P","Ontology":"PE","INCHIKEY":"UAKUCJGIIYSFFK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCC"},{"Metabolite":"PE 35:2|PE 16:1_19:1","Alignment ID":"15081","Average Rt(min)":"13.582","Average Mz":"728.52557","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_15497; similar chromatogram in higher mz_18404; similar chromatogram in higher mz_20509; adduct linked to 15051_[M-2H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.7","Reference m/z":"728.52362","Formula":"C40H76NO8P","Ontology":"PE","INCHIKEY":"WCYWDSBANAFPOJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE 38:6|PE 18:1_20:5","Alignment ID":"16210","Average Rt(min)":"12.38","Average Mz":"762.51038","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15427_[M+Cl]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.97","Reference m/z":"762.50787","Formula":"C43H74NO8P","Ontology":"PE","INCHIKEY":"AMKOUQLHUASJMB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE 32:1|PE 16:0_16:1","Alignment ID":"13701","Average Rt(min)":"12.918","Average Mz":"688.49451","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23132_[2M-H]-","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"9.11","Reference m/z":"688.49231","Formula":"C37H72NO8P","Ontology":"PE","INCHIKEY":"CZOSTDZGCCEZTJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 39:4|PE 19:0_20:4","Alignment ID":"16838","Average Rt(min)":"15.879","Average Mz":"780.5567","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19147_[M+Hac-H]-","Fill %":"0.345","MS/MS assigned":"TRUE","Reference RT":"10.46","Reference m/z":"780.55487","Formula":"C44H80NO8P","Ontology":"PE","INCHIKEY":"OFDOGRFSVOUXHN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 30:1|PE 14:0_16:1","Alignment ID":"12732","Average Rt(min)":"10.991","Average Mz":"660.46228","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.55","Reference m/z":"660.461","Formula":"C35H68NO8P","Ontology":"PE","INCHIKEY":"AZKOMSGSPCBHKK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC"},{"Metabolite":"PE 38:6|PE 16:0_22:6","Alignment ID":"16209","Average Rt(min)":"12.928","Average Mz":"762.51007","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 17437_[M+Cl]-; similar chromatogram in higher mz_20059","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.99","Reference m/z":"762.50787","Formula":"C43H74NO8P","Ontology":"PE","INCHIKEY":"MPWUZHVZZKSTPV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 44:4|PE 24:0_20:4","Alignment ID":"18969","Average Rt(min)":"19.624","Average Mz":"850.64221","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 18596_[M+FA-H]-","Fill %":"0.655","MS/MS assigned":"TRUE","Reference RT":"12.93","Reference m/z":"850.63312","Formula":"C49H90NO8P","Ontology":"PE","INCHIKEY":"XDYQJJJMHMWXMC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PC 32:1|PC 16:0_16:1","Alignment ID":"16695","Average Rt(min)":"12.489","Average Mz":"776.54675","Adduct type":"[M+HCOO]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 14660_[M-H]-; adduct linked to 16341_[M+Cl]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.09","Reference m/z":"776.54468","Formula":"C40H78NO8P","Ontology":"PC","INCHIKEY":"QIBZFHLFHCIUOT-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC"},{"Metabolite":"PC 28:0|PC 14:0_14:0","Alignment ID":"14858","Average Rt(min)":"10.265","Average Mz":"722.49847","Adduct type":"[M+HCOO]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 18030; adduct linked to 15345_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.26","Reference m/z":"722.4978","Formula":"C36H72NO8P","Ontology":"PC","INCHIKEY":"CITHEXJVPOWHKC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC"},{"Metabolite":"LPS 18:0","Alignment ID":"8815","Average Rt(min)":"3.443","Average Mz":"524.2998","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 7361_[M-H]-","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"6.2","Reference m/z":"524.29938","Formula":"C24H48NO9P","Ontology":"LPS","INCHIKEY":"ZPDQFUYPBVXUKS-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPI 18:0","Alignment ID":"10716","Average Rt(min)":"3.444","Average Mz":"599.32129","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 9175_[M-2H]-; similar chromatogram in higher mz_16239; similar chromatogram in higher mz_18809","Fill %":"0.862","MS/MS assigned":"TRUE","Reference RT":"6.19","Reference m/z":"599.32019","Formula":"C27H53O12P","Ontology":"LPI","INCHIKEY":"MXAFDFDAIFZFET-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPE 22:6_A","Alignment ID":"8812","Average Rt(min)":"2.324","Average Mz":"524.28009","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 7287_[M-H2O-H]-; adduct linked to 21226_[2M-H]-; similar chromatogram in higher mz_22104","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"5.69","Reference m/z":"524.27832","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":"LPE 18:2","Alignment ID":"7625","Average Rt(min)":"2.426","Average Mz":"476.27954","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"6.13","Reference m/z":"476.27829","Formula":"C23H44NO7P","Ontology":"LPE","INCHIKEY":"DBHKHNGBVGWQJE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPE 15:0","Alignment ID":"6781","Average Rt(min)":"2.331","Average Mz":"438.2623","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"5.91","Reference m/z":"438.2626","Formula":"C20H42NO7P","Ontology":"LPE","INCHIKEY":"FGHPDPYCRTXYNZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"LPE 20:4","Alignment ID":"8243","Average Rt(min)":"2.402","Average Mz":"500.27902","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 7360_[M-H]-","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"5.83","Reference m/z":"500.27829","Formula":"C25H44NO7P","Ontology":"LPE","INCHIKEY":"JPNPIRVRGLGTRE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPE 16:0_A","Alignment ID":"7101","Average Rt(min)":"3.008","Average Mz":"452.27817","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 20343_[2M-H]-; similar chromatogram in higher mz_12599; similar chromatogram in higher mz_9507; similar chromatogram in higher mz_13817","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"6.33","Reference m/z":"452.27829","Formula":"C21H44NO7P","Ontology":"LPE","INCHIKEY":"YVYMBNSKXOXSKW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"LPE 16:1","Alignment ID":"7069","Average Rt(min)":"2.043","Average Mz":"450.26205","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 8137_[M+FA-H]-; similar chromatogram in higher mz_7681; similar chromatogram in higher mz_9346; similar chromatogram in higher mz_13019; similar chromatogram in higher mz_17066; similar chromatogram in higher mz_20708; similar chromatogram in higher mz_22300","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"5.86","Reference m/z":"450.2626","Formula":"C21H42NO7P","Ontology":"LPE","INCHIKEY":"DSOWUEHXZJUNID-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"LPE 22:4","Alignment ID":"8930","Average Rt(min)":"3.472","Average Mz":"528.31085","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_11623","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"6.32","Reference m/z":"528.30957","Formula":"C27H48NO7P","Ontology":"LPE","INCHIKEY":"RSVFMXVZJZRSQQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"LPE 16:0_B","Alignment ID":"7104","Average Rt(min)":"2.741","Average Mz":"452.27936","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_8575; adduct linked to 6190_[M-H]-; similar chromatogram in higher mz_10020; similar chromatogram in higher mz_13080; similar chromatogram in higher mz_13818","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"6.33","Reference m/z":"452.27829","Formula":"C21H44NO7P","Ontology":"LPE","INCHIKEY":"YVYMBNSKXOXSKW-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"LPE 22:6_B","Alignment ID":"8811","Average Rt(min)":"2.157","Average Mz":"524.27783","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 10792_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"5.69","Reference m/z":"524.27832","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":"LPA 28:2","Alignment ID":"10043","Average Rt(min)":"2.956","Average Mz":"573.38989","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 11059_[M+Cl]-","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"8.23","Reference m/z":"573.39258","Formula":"C31H59O7P","Ontology":"LPA","INCHIKEY":"MQWVUCNFXZWOSO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"HexCer 42:1;3O|HexCer 16:1;2O/26:0;O","Alignment ID":"18295","Average Rt(min)":"17.071","Average Mz":"826.67944","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 19301; ion correlated with 20305; adduct linked to 19301_[M+Cl]-; adduct linked to 19848_[M+Hac-H]-; found in higher mz's MsMs_19301; adduct linked to 17775_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.72","Reference m/z":"826.6778","Formula":"C48H93NO9","Ontology":"HexCer_HS","INCHIKEY":"DFFBNIJKKUVWPO-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 42:0;3O|HexCer 16:0;2O/26:0;O","Alignment ID":"18359","Average Rt(min)":"18.642","Average Mz":"828.69598","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19355_[M+Cl]-","Fill %":"0.586","MS/MS assigned":"TRUE","Reference RT":"12.99","Reference m/z":"828.69342","Formula":"C48H95NO9","Ontology":"HexCer_HDS","INCHIKEY":"XDLGVHOEYSAYLK-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 42:0;2O|HexCer 21:0;2O/21:0;O","Alignment ID":"18358","Average Rt(min)":"19.342","Average Mz":"828.69562","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 19356_[M+Cl]-; similar chromatogram in higher mz_20437; similar chromatogram in higher mz_22629","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"13.04","Reference m/z":"828.69342","Formula":"C48H95NO9","Ontology":"HexCer_HDS","INCHIKEY":"JJTPIEYEJJPFIP-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 52:7;4O","Alignment ID":"21465","Average Rt(min)":"17.224","Average Mz":"970.72272","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 19231; adduct linked to 21996_[M+Cl]-; adduct linked to 22089_[M+FA-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.12","Reference m/z":"970.73529","Formula":"C58H101NO10","Ontology":"HexCer_AP","INCHIKEY":"AZEWCBYEJRLSGW-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCCCCCC)C(O)CCCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"HexCer 52:6;4O","Alignment ID":"21494","Average Rt(min)":"18.792","Average Mz":"972.73773","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 22017_[M+Cl]-; adduct linked to 22100_[M+FA-H]-","Fill %":"0.569","MS/MS assigned":"TRUE","Reference RT":"12.66","Reference m/z":"972.75092","Formula":"C58H103NO10","Ontology":"HexCer_AP","INCHIKEY":"XSCLNLBLDJIXMD-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C=CCCC=CCCC=CCC)C(O)CCCCCCCCCCCCCCCCCCCC=CCC=CCC=CCCCCCCC"},{"Metabolite":"FA 44:5","Alignment ID":"12069","Average Rt(min)":"18.054","Average Mz":"637.58948","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"13.99","Reference m/z":"637.5929","Formula":"C44H78O2","Ontology":"FA","INCHIKEY":"MGPNPEMAXBEYOX-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"FA 24:0","Alignment ID":"5487","Average Rt(min)":"12.136","Average Mz":"367.35852","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_10151; similar chromatogram in higher mz_19776","Fill %":"0.086","MS/MS assigned":"TRUE","Reference RT":"8.5","Reference m/z":"367.35818","Formula":"C24H48O2","Ontology":"FA","INCHIKEY":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"FA 17:1","Alignment ID":"3153","Average Rt(min)":"3.437","Average Mz":"267.23428","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_9687","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"5.96","Reference m/z":"267.233","Formula":"C17H32O2","Ontology":"FA","INCHIKEY":"QSBYPNXLFMSGKH-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC=CCCCCCCC"},{"Metabolite":"FA 40:6","Alignment ID":"10169","Average Rt(min)":"14.011","Average Mz":"579.5116","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 2493; adduct linked to 11633_[M+FA-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.54","Reference m/z":"579.51471","Formula":"C40H68O2","Ontology":"FA","INCHIKEY":"MTFKNULUZHJPFJ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCCCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"FA 20:5","Alignment ID":"4178","Average Rt(min)":"3.238","Average Mz":"301.21835","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.638","MS/MS assigned":"TRUE","Reference RT":"5.69","Reference m/z":"301.21729","Formula":"C20H30O2","Ontology":"FA","INCHIKEY":"JAZBEHYOTPTENJ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"FA 17:0","Alignment ID":"3179","Average Rt(min)":"4.752","Average Mz":"269.24811","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_6162; similar chromatogram in higher mz_5181","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"6.45","Reference m/z":"269.2486","Formula":"C17H34O2","Ontology":"FA","INCHIKEY":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCCC"},{"Metabolite":"FA 13:0","Alignment ID":"1706","Average Rt(min)":"1.782","Average Mz":"213.1848","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_2964; similar chromatogram in higher mz_13149; similar chromatogram in higher mz_10977","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"4.7","Reference m/z":"213.186","Formula":"C13H26O2","Ontology":"FA","INCHIKEY":"SZHOJFHSIKHZHA-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCC"},{"Metabolite":"FA 15:4","Alignment ID":"2325","Average Rt(min)":"1.691","Average Mz":"233.15466","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.828","MS/MS assigned":"TRUE","Reference RT":"4.33","Reference m/z":"233.15469","Formula":"C15H22O2","Ontology":"FA","INCHIKEY":"VYNPFWKAZJBFBM-UHFFFAOYSA-N","SMILES":"O=C(O)CC=CCC=CCC=CCC=CCC"},{"Metabolite":"FA 16:0","Alignment ID":"2926","Average Rt(min)":"3.866","Average Mz":"255.23872","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"found in higher mz's MsMs_9049; found in higher mz's MsMs_11325; adduct linked to 2488_[M-H2O-H]-","Fill %":"1","MS/MS assigned":"TRUE","Reference RT":"6.14","Reference m/z":"255.233","Formula":"C16H32O2","Ontology":"FA","INCHIKEY":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCC"},{"Metabolite":"FA 14:0","Alignment ID":"2195","Average Rt(min)":"2.348","Average Mz":"227.20612","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_10683; adduct linked to 1678_[M-H2O-H]-","Fill %":"1","MS/MS assigned":"TRUE","Reference RT":"5.3","Reference m/z":"227.20171","Formula":"C14H28O2","Ontology":"FA","INCHIKEY":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCC"},{"Metabolite":"FA 18:0","Alignment ID":"3582","Average Rt(min)":"5.645","Average Mz":"283.27045","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_7025; found in higher mz's MsMs_7025; found in higher mz's MsMs_15943; adduct linked to 3120_[M-H2O-H]-","Fill %":"1","MS/MS assigned":"TRUE","Reference RT":"6.93","Reference m/z":"283.26431","Formula":"C18H36O2","Ontology":"FA","INCHIKEY":"QIQXTHQIDYTFRH-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"FA 20:4","Alignment ID":"4227","Average Rt(min)":"15.772","Average Mz":"303.23328","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"found in higher mz's MsMs_15853; similar chromatogram in higher mz_21952; similar chromatogram in higher mz_9338","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"5.96","Reference m/z":"303.233","Formula":"C20H32O2","Ontology":"FA","INCHIKEY":"HQPCSDADVLFHHO-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-38:7|PE O-16:1_22:6","Alignment ID":"15707","Average Rt(min)":"13.665","Average Mz":"746.5144","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23316; found in higher mz's MsMs_18328; adduct linked to 17249_[M+FA-H]-","Fill %":"0.931","MS/MS assigned":"TRUE","Reference RT":"9.52","Reference m/z":"746.513","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 O-36:4|PE O-16:1_20:3_A","Alignment ID":"14937","Average Rt(min)":"14.691","Average Mz":"724.53003","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_19517","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"10.28","Reference m/z":"724.52869","Formula":"C41H76NO7P","Ontology":"EtherPE","INCHIKEY":"FUKISTPVIDDUQU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PE O-32:2|PE O-16:1_16:1","Alignment ID":"13166","Average Rt(min)":"13.755","Average Mz":"672.50018","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23096_[2M-H]-; similar chromatogram in higher mz_23173","Fill %":"0.948","MS/MS assigned":"TRUE","Reference RT":"9.53","Reference m/z":"672.49738","Formula":"C37H72NO7P","Ontology":"EtherPE","INCHIKEY":"QXSTVVHZCWJIBU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE O-35:2|PE O-17:1_18:1","Alignment ID":"14614","Average Rt(min)":"16.265","Average Mz":"714.5459","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.81","Reference m/z":"714.54431","Formula":"C40H78NO7P","Ontology":"EtherPE","INCHIKEY":"FDQGSTMMGFGRFB-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-36:5|PE O-16:1_20:4_A","Alignment ID":"14868","Average Rt(min)":"14.003","Average Mz":"722.51666","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23238_[2M-H]-; found in higher mz's MsMs_22977; found in higher mz's MsMs_17590","Fill %":"0.948","MS/MS assigned":"TRUE","Reference RT":"9.73","Reference m/z":"722.513","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 O-38:4|PE O-18:1_20:3","Alignment ID":"15920","Average Rt(min)":"16.384","Average Mz":"752.56238","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.69","MS/MS assigned":"TRUE","Reference RT":"11.21","Reference m/z":"752.56","Formula":"C43H80NO7P","Ontology":"EtherPE","INCHIKEY":"ADYILQKXUHGAJF-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PE O-39:6|PE O-17:1_22:5","Alignment ID":"16219","Average Rt(min)":"15.057","Average Mz":"762.54565","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 16703_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.27","Reference m/z":"762.54431","Formula":"C44H78NO7P","Ontology":"EtherPE","INCHIKEY":"PYMLHWKEUVUNIM-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-38:3|PE O-18:2_20:1","Alignment ID":"15979","Average Rt(min)":"17.085","Average Mz":"754.57715","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 15151; adduct linked to 17493_[M+FA-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.29","Reference m/z":"754.57562","Formula":"C43H82NO7P","Ontology":"EtherPE","INCHIKEY":"CJTMZOOUZQGAPV-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-40:2|PE O-22:1_18:1","Alignment ID":"16983","Average Rt(min)":"19.972","Average Mz":"784.62445","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"13.13","Reference m/z":"784.62262","Formula":"C45H88NO7P","Ontology":"EtherPE","INCHIKEY":"XKVIDVSVAFBWFT-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-39:5|PE O-21:4_18:1","Alignment ID":"16289","Average Rt(min)":"15.283","Average Mz":"764.56189","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_23227","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.91","Reference m/z":"764.56","Formula":"C44H80NO7P","Ontology":"EtherPE","INCHIKEY":"BQIZMKLLXVLBSC-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-40:3|PE O-22:2_18:1","Alignment ID":"16919","Average Rt(min)":"18.533","Average Mz":"782.60876","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 14847_[M-2H]-","Fill %":"0.741","MS/MS assigned":"TRUE","Reference RT":"13.05","Reference m/z":"782.60687","Formula":"C45H86NO7P","Ontology":"EtherPE","INCHIKEY":"VUPSAIIDYHGNAU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-33:2|PE O-16:1_17:1","Alignment ID":"13627","Average Rt(min)":"14.592","Average Mz":"686.51508","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.01","Reference m/z":"686.513","Formula":"C38H74NO7P","Ontology":"EtherPE","INCHIKEY":"AUVOXOHIAIQYLU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCC"},{"Metabolite":"PE O-30:1|PE O-16:1_14:0","Alignment ID":"12354","Average Rt(min)":"13.445","Average Mz":"646.48346","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22086; similar chromatogram in higher mz_18843; similar chromatogram in higher mz_18082","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.14","Reference m/z":"646.48169","Formula":"C35H70NO7P","Ontology":"EtherPE","INCHIKEY":"RMKKROAVVNFRJY-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC"},{"Metabolite":"PE O-37:5|PE O-17:1_20:4","Alignment ID":"15349","Average Rt(min)":"14.546","Average Mz":"736.5304","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.15","Reference m/z":"736.52869","Formula":"C42H76NO7P","Ontology":"EtherPE","INCHIKEY":"SUCZWPZZJOWHRI-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-45:5|PE O-25:1_20:4","Alignment ID":"18920","Average Rt(min)":"18.233","Average Mz":"848.65906","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 19553","Fill %":"0.052","MS/MS assigned":"TRUE","Reference RT":"13.09","Reference m/z":"848.65387","Formula":"C50H92NO7P","Ontology":"EtherPE","INCHIKEY":"NBDULLQDBAHHIL-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-34:1|PE O-18:1_16:0","Alignment ID":"14183","Average Rt(min)":"16.889","Average Mz":"702.54584","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 16357_[M+FA-H]-","Fill %":"0.793","MS/MS assigned":"TRUE","Reference RT":"11.17","Reference m/z":"702.54431","Formula":"C39H78NO7P","Ontology":"EtherPE","INCHIKEY":"HEASGCOZOMIKFU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PE O-34:3|PE O-16:1_18:2","Alignment ID":"14044","Average Rt(min)":"14.183","Average Mz":"698.51471","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_18392; similar chromatogram in higher mz_23389","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"9.8","Reference m/z":"698.513","Formula":"C39H74NO7P","Ontology":"EtherPE","INCHIKEY":"LJVXDBWIBQQKFU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PE O-34:5|PE O-14:1_20:4","Alignment ID":"13906","Average Rt(min)":"12.168","Average Mz":"694.48419","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9","Reference m/z":"694.48169","Formula":"C39H70NO7P","Ontology":"EtherPE","INCHIKEY":"JFCWDSVCBUBNNJ-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-34:2|PE O-16:1_18:1","Alignment ID":"14114","Average Rt(min)":"15.43","Average Mz":"700.53131","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 23170_[2M-H]-; similar chromatogram in higher mz_16904; similar chromatogram in higher mz_22935; similar chromatogram in higher mz_23207; found in higher mz's MsMs_23170; found in higher mz's MsMs_16904; similar chromatogram in higher mz_22295; similar chromatogram in higher mz_20790","Fill %":"0.983","MS/MS assigned":"TRUE","Reference RT":"10.41","Reference m/z":"700.52869","Formula":"C39H76NO7P","Ontology":"EtherPE","INCHIKEY":"ZVVYJAAMWXATNY-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-42:6|PE O-22:2_20:4","Alignment ID":"17607","Average Rt(min)":"17.356","Average Mz":"804.59229","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 18533; adduct linked to 19351_[M+Hac-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.36","Reference m/z":"804.59131","Formula":"C47H84NO7P","Ontology":"EtherPE","INCHIKEY":"SYZKTPNEFMFVSV-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-32:3|PE O-16:2_16:1","Alignment ID":"13093","Average Rt(min)":"12.176","Average Mz":"670.48334","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 13765; similar chromatogram in higher mz_19741","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.01","Reference m/z":"670.48169","Formula":"C37H70NO7P","Ontology":"EtherPE","INCHIKEY":"WZASOWGYTFVEQY-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCC"},{"Metabolite":"PE O-40:8|PE O-20:4_20:4","Alignment ID":"16525","Average Rt(min)":"13.577","Average Mz":"772.53021","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15008_[M-H]-","Fill %":"0.672","MS/MS assigned":"TRUE","Reference RT":"10.06","Reference m/z":"772.52869","Formula":"C45H76NO7P","Ontology":"EtherPE","INCHIKEY":"OHLCERCNAUUADO-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-40:5|PE O-18:1_22:4","Alignment ID":"16786","Average Rt(min)":"16.881","Average Mz":"778.57812","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 14183","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"11.61","Reference m/z":"778.57562","Formula":"C45H82NO7P","Ontology":"EtherPE","INCHIKEY":"YARMYJKPPFMPIW-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-36:1|PE O-16:1_20:0","Alignment ID":"15153","Average Rt(min)":"18.453","Average Mz":"730.57672","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22799","Fill %":"0.224","MS/MS assigned":"TRUE","Reference RT":"12.57","Reference m/z":"730.57562","Formula":"C41H82NO7P","Ontology":"EtherPE","INCHIKEY":"LGFRBARRRZCSBV-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE O-38:2|PE O-16:1_22:1","Alignment ID":"16049","Average Rt(min)":"18.562","Average Mz":"756.59296","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.19","MS/MS assigned":"TRUE","Reference RT":"12.82","Reference m/z":"756.59131","Formula":"C43H84NO7P","Ontology":"EtherPE","INCHIKEY":"OSDKOUUHCQCQEG-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-44:6|PE O-24:2_20:4","Alignment ID":"18474","Average Rt(min)":"18.779","Average Mz":"832.62451","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.82","Reference m/z":"832.62262","Formula":"C49H88NO7P","Ontology":"EtherPE","INCHIKEY":"PKINGLCDNYVYIK-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-36:4|PE O-16:1_20:3_B","Alignment ID":"14936","Average Rt(min)":"15.198","Average Mz":"724.52948","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_22485; adduct linked to 15438_[M+Hac-H]-; similar chromatogram in higher mz_16317; similar chromatogram in higher mz_17479; similar chromatogram in higher mz_16753","Fill %":"0.741","MS/MS assigned":"TRUE","Reference RT":"10.28","Reference m/z":"724.52869","Formula":"C41H76NO7P","Ontology":"EtherPE","INCHIKEY":"FUKISTPVIDDUQU-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PE O-42:7|PE O-20:1_22:6","Alignment ID":"17544","Average Rt(min)":"17.097","Average Mz":"802.57574","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 16976_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"11.61","Reference m/z":"802.57562","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":"PE O-40:5|PE O-20:1_20:4","Alignment ID":"16785","Average Rt(min)":"17.403","Average Mz":"778.57788","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 15573_[M-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.1","Reference m/z":"778.57562","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 O-42:3|PE O-24:2_18:1","Alignment ID":"17835","Average Rt(min)":"19.855","Average Mz":"810.6402","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_20029","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"13.2","Reference m/z":"810.63818","Formula":"C47H90NO7P","Ontology":"EtherPE","INCHIKEY":"VWOWHNPNQLTDRV-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"PE O-36:5|PE O-16:1_20:4_B","Alignment ID":"14866","Average Rt(min)":"14.316","Average Mz":"722.51501","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.73","Reference m/z":"722.513","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 O-38:4|PE O-18:0_20:4","Alignment ID":"15919","Average Rt(min)":"16.051","Average Mz":"752.56226","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 13704_[M-H2O-H]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"11.26","Reference m/z":"752.56","Formula":"C43H80NO7P","Ontology":"EtherPE","INCHIKEY":"RXEVLILBESBJQS-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"PE O-40:7|PE O-18:1_22:6","Alignment ID":"16629","Average Rt(min)":"15.448","Average Mz":"774.54626","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"similar chromatogram in higher mz_19898","Fill %":"0.862","MS/MS assigned":"TRUE","Reference RT":"10.18","Reference m/z":"774.54431","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":"DMPE 36:1|DMPE 18:0_18:1","Alignment ID":"16536","Average Rt(min)":"15.941","Average Mz":"772.58685","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 17573; ion correlated with 17545; ion correlated with 3431; found in higher mz's MsMs_18859; found in higher mz's MsMs_18471","Fill %":"0.397","MS/MS assigned":"TRUE","Reference RT":"11.03","Reference m/z":"772.58618","Formula":"C43H84NO8P","Ontology":"DMPE","INCHIKEY":"JPXWWRACEORTKX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCCCCCCCCCCCCC"},{"Metabolite":"DMPE 34:2|DMPE 16:1_18:1","Alignment ID":"15562","Average Rt(min)":"12.74","Average Mz":"742.54004","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 17540_[M+HCOO]-; similar chromatogram in higher mz_15606; found in higher mz's MsMs_17540; adduct linked to 15226_[M+Cl]-","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"9.38","Reference m/z":"742.53918","Formula":"C41H78NO8P","Ontology":"DMPE","INCHIKEY":"IAYTZZZFSDDELX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCCCC=CCCCCCC"},{"Metabolite":"DMPE 36:2|DMPE 18:1_18:1","Alignment ID":"16480","Average Rt(min)":"14.412","Average Mz":"770.57446","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 13625; found in higher mz's MsMs_18791; found in higher mz's MsMs_18403; adduct linked to 14419_[M-2H]-","Fill %":"0.638","MS/MS assigned":"TRUE","Reference RT":"10.09","Reference m/z":"770.5705","Formula":"C43H82NO8P","Ontology":"DMPE","INCHIKEY":"XHPZRQBHFOVLEJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 34:2;2O|Cer 18:2;2O/16:0","Alignment ID":"9079","Average Rt(min)":"12.538","Average Mz":"534.49097","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 9972_[M+Cl]-; adduct linked to 10217_[M+FA-H]-; adduct linked to 10621_[M+Hac-H]-; found in higher mz's MsMs_10621; found in higher mz's MsMs_10217; similar chromatogram in higher mz_21965","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"8.95","Reference m/z":"534.4892","Formula":"C34H65NO3","Ontology":"Cer_NS","INCHIKEY":"GMWIWVUTMCBDSP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:1;2O|Cer 18:1;2O/18:0","Alignment ID":"9788","Average Rt(min)":"15.815","Average Mz":"564.53754","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 11168; adduct linked to 10755_[M+Cl]-; adduct linked to 11579_[M+Hac-H]-; found in higher mz's MsMs_11579; found in higher mz's MsMs_11168; found in higher mz's MsMs_10755; similar chromatogram in higher mz_18409","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"10.71","Reference m/z":"564.53607","Formula":"C36H71NO3","Ontology":"Cer_NS","INCHIKEY":"VODZWWMEJITOND-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:2;2O|Cer 18:1;2O/24:1","Alignment ID":"12370","Average Rt(min)":"18.926","Average Mz":"646.61584","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 13857_[M+FA-H]-; adduct linked to 14313_[M+Hac-H]-; adduct linked to 13496_[M+Cl]-","Fill %":"0.845","MS/MS assigned":"TRUE","Reference RT":"13.03","Reference m/z":"646.61438","Formula":"C42H81NO3","Ontology":"Cer_NS","INCHIKEY":"HZPUWSUHFOTSAY-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 38:1;2O|Cer 18:1;2O/20:0","Alignment ID":"10579","Average Rt(min)":"17.492","Average Mz":"592.5686","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 11688_[M+Cl]-; adduct linked to 12116_[M+FA-H]-; adduct linked to 12537_[M+Hac-H]-; found in higher mz's MsMs_12537; found in higher mz's MsMs_12116","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.05","Reference m/z":"592.56738","Formula":"C38H75NO3","Ontology":"Cer_NS","INCHIKEY":"XWBWIAOWSABHFI-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:3;2O|Cer 18:2;2O/24:1","Alignment ID":"12311","Average Rt(min)":"17.799","Average Mz":"644.60004","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 18244; ion correlated with 13781; adduct linked to 13430_[M+Cl]-; adduct linked to 13781_[M+FA-H]-; adduct linked to 14264_[M+Hac-H]-; similar chromatogram in higher mz_14351; similar chromatogram in higher mz_15010; similar chromatogram in higher mz_19420; similar chromatogram in higher mz_20222; similar chromatogram in higher mz_14933","Fill %":"0.81","MS/MS assigned":"TRUE","Reference RT":"12.67","Reference m/z":"644.59869","Formula":"C42H79NO3","Ontology":"Cer_NS","INCHIKEY":"RYZWCKUTHDRXFD-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 42:1;2O|Cer 18:0;2O/24:1","Alignment ID":"12432","Average Rt(min)":"19.415","Average Mz":"648.63049","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 13919; adduct linked to 13571_[M+Cl]-; adduct linked to 13919_[M+FA-H]-; adduct linked to 14388_[M+Hac-H]-; found in higher mz's MsMs_13919","Fill %":"0.776","MS/MS assigned":"TRUE","Reference RT":"13.22","Reference m/z":"648.63","Formula":"C42H83NO3","Ontology":"Cer_NDS","INCHIKEY":"WLDYKNUYRLBSJM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 42:0;2O|Cer 18:0;2O/24:0","Alignment ID":"12491","Average Rt(min)":"20.849","Average Mz":"650.64685","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"adduct linked to 13639_[M+Cl]-; adduct linked to 13987_[M+FA-H]-; adduct linked to 14477_[M+Hac-H]-","Fill %":"0.931","MS/MS assigned":"TRUE","Reference RT":"13.42","Reference m/z":"650.64569","Formula":"C42H85NO3","Ontology":"Cer_NDS","INCHIKEY":"BPLYVSYSBPLDOA-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:1;2O|Cer 18:0;2O/26:1","Alignment ID":"13321","Average Rt(min)":"20.713","Average Mz":"676.66248","Adduct type":"[M-H]-","POLARITY":"NEGATIVE","Post curation result":"ion correlated with 14622; ion correlated with 14885; adduct linked to 15370_[M+Hac-H]-; similar chromatogram in higher mz_15481; similar chromatogram in higher mz_16109; adduct linked to 14885_[M+FA-H]-","Fill %":"0.776","MS/MS assigned":"TRUE","Reference RT":"13.49","Reference m/z":"676.66132","Formula":"C44H87NO3","Ontology":"Cer_NDS","INCHIKEY":"RAJZZVUBSHAQSL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCCCC"}]
}

}