{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000329","ANALYSIS_ID":"AN000525","VERSION":"1","CREATED_ON":"January 15, 2016, 12:53 pm"},

"PROJECT":{"PROJECT_TITLE":"Minimal change disease and focal segmental sclerosis in urine","PROJECT_SUMMARY":"This study will investigate if urine metabolomics can help understand the pathophysiology of glomerular diseases.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","FUNDING_SOURCE":"U24DK097154"},

"STUDY":{"STUDY_TITLE":"Minimal change disease and focal segmental sclerosis in urine","STUDY_SUMMARY":"This study will investigate if urine metabolomics can help understand the pathophysiology of glomerular diseases.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","NUM_GROUPS":"6","TOTAL_SUBJECTS":"60"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"2",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"3",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"4",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"5",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"6",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"7",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"8",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"9",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"10",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"11",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"12",
"Factors":{"Sample type":"MCD"}
},
{
"Subject ID":"-",
"Sample ID":"13",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"14",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"15",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"16",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"17",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"18",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"19",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"20",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"22",
"Factors":{"Sample type":"FSGS"}
},
{
"Subject ID":"-",
"Sample ID":"23",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"24",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"25",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"26",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"27",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"28",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"29",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"30",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"31",
"Factors":{"Sample type":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"32",
"Factors":{"Sample type":"Control"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"-","SAMPLE_TYPE":"Urine"},

"TREATMENT":{"TREATMENT_SUMMARY":"There are 12 patient urines with minimal change disease (MCD), 9 patient urines with focal segmental sclerosis (FSGS), and 10 urines from healthy controls","TREATMENT_PROTOCOL_FILENAME":"StudyDesign-ElifErkan-102414.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"-","SAMPLEPREP_PROTOCOL_FILENAME":".pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"UPLC","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Unspecified","COLUMN_NAME":"Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) 1.7um Pre-Column","FLOW_GRADIENT":"15% B to 99% B","FLOW_RATE":"0.6 mL/min","COLUMN_TEMPERATURE":"65 C","METHODS_FILENAME":"Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf","SOLVENT_A":"60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid","SOLVENT_B":"9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid","COLUMN_PRESSURE":"450-850 bar","INTERNAL_STANDARD":"See data dictionary","RETENTION_TIME":"See data dictionary","SAMPLE_INJECTION":"1.67 uL","ANALYTICAL_TIME":"13 min","CAPILLARY_VOLTAGE":"3500","TIME_PROGRAM":"15 min","WEAK_WASH_SOLVENT_NAME":"Isopropanol","WEAK_WASH_VOLUME":"5 seconds","STRONG_WASH_SOLVENT_NAME":"Isopropanol","TARGET_SAMPLE_TEMPERATURE":"Autosampler temp 4 C","RANDOMIZATION_ORDER":"Excel"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"WCMC Metabolomics Core","DETECTOR_TYPE":"TOF MCP","SOFTWARE_VERSION":"MassHunter","DATA_FORMAT":".d"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6530 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_VOLTAGE":"3500","COLLISION_GAS":"Nitrogen","DRY_GAS_FLOW":"8 l/min","DRY_GAS_TEMP":"325","FRAGMENT_VOLTAGE":"120","FRAGMENTATION_METHOD":"Auto MS/MS","ION_SOURCE_TEMPERATURE":"325","ION_SPRAY_VOLTAGE":"1000","IONIZATION":"Pos","PRECURSOR_TYPE":"Intact Molecule","REAGENT_GAS":"Nitrogen","SOURCE_TEMPERATURE":"325 C","DESOLVATION_GAS_FLOW":"11 l/min","DESOLVATION_TEMPERATURE":"350 C","NEBULIZER":"35 psig","OCTPOLE_VOLTAGE":"750","RESOLUTION_SETTING":"Extended Dynamic Range","SCAN_RANGE_MOVERZ":"60-1700 Da","SCANNING_CYCLE":"2 Hz","SCANNING_RANGE":"60-1700 Da","SKIMMER_VOLTAGE":"65"},

"MS_METABOLITE_DATA":{
"Units":"Peak height",

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(56:3)","2":"660","3":"358","4":"605","5":"796","6":"1889","7":"1075","8":"1708","9":"1718","10":"1466","11":"1020","12":"1924","13":"1075","14":"1045","15":"386","16":"806","17":"497","18":"4769","19":"884","20":"208837","22":"2442","23":"393","24":"725","25":"1020","26":"870","27":"789","28":"753","29":"1247","30":"790","31":"478","32":"10889"},{"Metabolite":"TG (56:4)","2":"563","3":"365","4":"342","5":"440","6":"1363","7":"759","8":"1001","9":"1578","10":"1530","11":"503","12":"1463","13":"653","14":"627","15":"636","16":"473","17":"372","18":"4310","19":"681","20":"20326","22":"1507","23":"448","24":"422","25":"756","26":"522","27":"494","28":"506","29":"660","30":"480","31":"578","32":"5313"},{"Metabolite":"TG 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_[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (36:3) A","Identifier":"6.40_641.51","m/z":"641.5115","RT":"6.596","InChi key":"BLZVZPYMHLXLHG-JOBMVARSSA-N","Adducts":"[M+Na]+","Comments":"noMSMS"},{"Metabolite":"DG (36:3) B","Identifier":"6.40_636.56","m/z":"636.5562","RT":"6.596","InChi key":"BLZVZPYMHLXLHG-JOBMVARSSA-N","Adducts":"[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (36:3) C","Identifier":"6.40_641.51 _6.40_636.56","m/z":"641.5115 _636.5562","RT":"6.596","InChi key":"BLZVZPYMHLXLHG-JOBMVARSSA-N","Adducts":"[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (38:5) A","Identifier":"6.25_665.51","m/z":"665.5116","RT":"6.438","InChi key":"GRGDLDNREYVILP-CNWVQWJYSA-N","Adducts":"[M+Na]+","Comments":"noMSMS"},{"Metabolite":"DG (38:5) B","Identifier":"6.25_660.56","m/z":"660.5562","RT":"6.526","InChi key":"GRGDLDNREYVILP-CNWVQWJYSA-N","Adducts":"[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (38:5) C","Identifier":"6.25_665.51 _6.25_660.56","m/z":"665.5116 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_[M+Na]+","Comments":""},{"Metabolite":"LPC (18:2)","Identifier":"1.23_520.34","m/z":"520.3395","RT":"1.388","InChi key":"SPJFYYJXNPEZDW-FTJOPAKQSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:4)","Identifier":"1.20_544.34","m/z":"544.3403","RT":"1.35","InChi key":"GOMVPVRDBLLHQC-VEJNOCSESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (o-16:0)","Identifier":"1.75_482.36","m/z":"482.3606","RT":"1.802","InChi key":"VLBPIWYTPAXCFJ-DEOSSOPVSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (30:0)","Identifier":"4.79_706.54","m/z":"706.5378","RT":"4.907","InChi key":"RFVFQQWKPSOBED-PSXMRANNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:0)","Identifier":"5.40_734.57","m/z":"734.5691","RT":"5.579","InChi key":"KILNVBDSWZSGLL-KXQOOQHDSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:1)","Identifier":"4.86_732.55","m/z":"732.5535","RT":"4.974","InChi key":"QIBZFHLFHCIUOT-NPBIGWJUSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:2)","Identifier":"4.43_730.54","m/z":"730.5378","RT":"4.517","InChi key":"GPWHCUUIQMGELX-VHQDNGOZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:3)","Identifier":"4.79_728.52","m/z":"728.5222","RT":"4.907","InChi key":"UXEFXNOSLOCOLX-ZCHSEWAGSA-N","Adducts":"[M+H]+","Comments":"Possible M+Na of PC 30:0"},{"Metabolite":"PC (33:1)","Identifier":"5.16_746.57","m/z":"746.57","RT":"5.339","InChi key":"OFRWLQSOUIZELQ-VEAYGOGPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (33:2)","Identifier":"4.70_744.55","m/z":"744.5541","RT":"4.8","InChi key":"SBNDHGBVMZMSNL-UESLNCBNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:0)","Identifier":"6.05_762.60","m/z":"762.6004","RT":"6.218","InChi key":"PZNPLUBHRSSFHT-RRHRGVEJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:1)","Identifier":"5.52_760.59","m/z":"760.5904","RT":"5.653","InChi key":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:2)","Identifier":"5.04_758.58 _4.98_780.55","m/z":"758.5751 _780.5535","RT":"5.173","InChi key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Adducts":"[M+H]+ _[M+Na]+","Comments":""},{"Metabolite":"PC (34:3)","Identifier":"4.60_756.56","m/z":"756.5514","RT":"4.65","InChi key":"VKVSSDKCKXJFIM-AFYHZPHLSA-N","Adducts":"[M+H]+","Comments":"3 conformations co-eluteing"},{"Metabolite":"PC (35:1)","Identifier":"5.80_774.61","m/z":"774.6007","RT":"5.96","InChi key":"MFHIZGSSDZJFKD-IYEJTHTFSA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"PC (35:2)","Identifier":"5.22_772.59","m/z":"772.5854","RT":"5.454","InChi key":"MJWAVUYQCBFFHQ-WESJWMGVSA-N","Adducts":"[M+H]+","Comments":"(2 conformations) noMSMS"},{"Metabolite":"PC (35:3)","Identifier":"4.86_770.57","m/z":"770.5694","RT":"4.957","InChi key":"AYXGHIQPMDYMJC-AHMBLZLYSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:1)","Identifier":"6.13_788.62","m/z":"788.6161","RT":"6.322","InChi key":"ATHVAWFAEPLPPQ-VRDBWYNSSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:2)","Identifier":"5.64_786.60","m/z":"786.6004","RT":"5.803","InChi key":"SNKAWJBJQDLSFF-NVKMUCNASA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:3) A","Identifier":"5.07_784.59","m/z":"784.5848","RT":"5.154","InChi key":"BXRLDROZWDUSGM-ZRYFCQOPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:3) B","Identifier":"5.16_784.59","m/z":"784.5848","RT":"5.404","InChi key":"WZCLAXMADUBPSG-RIXBAXMTSA-","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) A","Identifier":"4.64_782.57","m/z":"782.5694","RT":"4.716","InChi key":"NKQPOVROGSWLTO-NVPMBMBWSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) B","Identifier":"4.91_782.57","m/z":"782.5721","RT":"5.023","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) C","Identifier":"5.48_782.57","m/z":"782.5691","RT":"5.645","InChi 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(38:4)","Identifier":"5.70_768.56 _5.74_790.54","m/z":"768.556 _790.5391","RT":"5.74","InChi key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N","Adducts":"[M+H]+ _[M+Na]+","Comments":""},{"Metabolite":"PE (38:6)","Identifier":"4.91_764.52","m/z":"764.5235","RT":"5.023","InChi key":"LFGBKOUQHCWBQI-BZGLIJSBSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PE (38:7)","Identifier":"4.40_784.49","m/z":"784.4941","RT":"4.403","InChi key":"","Adducts":"[M+Na]+","Comments":""},{"Metabolite":"PE (40:7)","Identifier":"4.98_790.54","m/z":"790.5399","RT":"4.976","InChi key":"","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PE (p-36:2) or PE (o-36:3)","Identifier":"6.13_728.56","m/z":"728.5596","RT":"6.322","InChi key":"","Adducts":"[M+H]+","Comments":"pPE (36:2) or oPC (36:3)"},{"Metabolite":"PE (p-36:4) or PE (o-36:5)","Identifier":"5.36_724.53","m/z":"724.5284","RT":"5.53","InChi key":"","Adducts":"[M+H]+","Comments":"pPE (36:4) or oPC (36:5)"},{"Metabolite":"PE (p-38:4) or PE 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(d34:0)","Identifier":"4.94_727.57","m/z":"705.5905","RT":"5.056","InChi key":"QHZIGNLCLJPLCU-QPPIDDCLSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d34:1)","Identifier":"4.72_703.58","m/z":"703.5773","RT":"4.816","InChi key":"RWKUXQNLWDTSLO-GWQJGLRPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d34:2)","Identifier":"4.23_701.56","m/z":"701.5602","RT":"4.326","InChi key":"YLWSJLLZUHSIEA-CKSUKHGVSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d36:0)","Identifier":"5.61_733.62","m/z":"733.6218","RT":"5.761","InChi key":"JCELSEVNSMXGKA-IOLBBIBUSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d36:1)","Identifier":"5.35_731.61","m/z":"731.608","RT":"5.537","InChi key":"LKQLRGMMMAHREN-YJFXYUILSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d36:2)","Identifier":"4.82_729.59","m/z":"729.5917","RT":"4.933","InChi key":"NBEADXWAAWCCDG-QDDWGVBQSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d37:1)","Identifier":"5.72_745.62","m/z":"745.6218","RT":"5.954","InChi key":"HAFQHLHNPJDAGB-MAJDXUCPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d38:0)","Identifier":"6.29_761.65","m/z":"761.6531","RT":"6.526","InChi key":"UGRZESKDAPEULH-ACEXITHZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d38:1)","Identifier":"6.02_759.64","m/z":"759.6387","RT":"6.201","InChi key":"AADLTHQNYQJHQV-SVLGDMRNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d38:2)","Identifier":"5.46_757.62","m/z":"757.6213","RT":"5.629","InChi key":"MDRFMTLYKHBJTF-NQYLGBTJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d39:1)","Identifier":"6.37_773.65","m/z":"773.6527","RT":"6.571","InChi key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d39:2)","Identifier":"5.82_771.64","m/z":"771.6375","RT":"5.969","InChi key":"SDUGEKJCGFHJRC-IYXZHQORSA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"SM (d40:0)","Identifier":"6.96_789.68","m/z":"789.6844","RT":"7.135","InChi key":"FONAXCRWZQFJHY-JCGOJSMZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d40:1)","Identifier":"6.69_787.67","m/z":"787.6704","RT":"6.894","InChi key":"FJJANLYCZUNFSE-QVMKKYBKSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d40:2) A","Identifier":"6.01_785.66","m/z":"785.6531","RT":"6.184","InChi key":"FOULCGVQZYQEQM-DNXGLLHMSA-N","Adducts":"[M+H]+ A","Comments":""},{"Metabolite":"SM (d40:2) B","Identifier":"6.12_785.66","m/z":"785.6531","RT":"6.322","InChi key":"VBFKEZGCUWHGSK-ADSSWVSQSA-N","Adducts":"[M+H]+ B","Comments":""},{"Metabolite":"SM (d41:1)","Identifier":"6.90_801.68","m/z":"801.6827","RT":"7.226","InChi key":"SXZWBNWTCVLZJN-NMIJJABPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d41:2)","Identifier":"6.34_799.67","m/z":"799.6686","RT":"6.637","InChi key":"JBDGKEXQKCCQFK-JWQIMADESA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"SM (d42:0)","Identifier":"7.61_817.72","m/z":"817.7157","RT":"7.781","InChi key":"SMJLGESYPKPRNU-CRCOQUFZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d42:1)","Identifier":"7.35_815.70","m/z":"815.7012","RT":"7.55","InChi key":"QEDPUVGSSDPBMD-XTAIVQBESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d42:2) A","Identifier":"6.67_813.69","m/z":"813.6873","RT":"6.861","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+H]+ A","Comments":""},{"Metabolite":"SM (d42:2) B","Identifier":"6.79_813.69","m/z":"813.6857","RT":"7.076","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+H]+ B","Comments":""},{"Metabolite":"SM (d42:3)","Identifier":"6.11_811.67","m/z":"811.6664","RT":"6.306","InChi key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d43:1)","Identifier":"7.55_829.71","m/z":"829.7157","RT":"7.773","InChi key":"LXMARZYBSFYVSY-KUQVZNNZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d43:2) 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_[M+NH4]+","Comments":""},{"Metabolite":"TG (48:2)","Identifier":"9.98_825.69 _9.98_820.74","m/z":"825.6943 _820.7389","RT":"10.079","InChi key":"RUOVJPPUXXFZPC-YZEIBMOJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (49:0)","Identifier":"10.96_843.74 _10.96_838.79","m/z":"843.7412 _838.7858","RT":"11.112","InChi key":"TTWJTJMWHOYBPQ-ANFMRNGASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (49:1)","Identifier":"10.59_841.73 _10.59_836.77","m/z":"841.7256 _836.7702","RT":"10.685","InChi key":"VYYGQDOPVVYUKW-UKFBYESTSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (49:2)","Identifier":"10.18_839.71 _10.18_834.76","m/z":"839.7118 _834.7545","RT":"10.262","InChi key":"QZYSUBAQYSVFNX-PSMULLBHSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:0)","Identifier":"11.20_857.76 _11.20_852.80","m/z":"857.7569 _852.8015","RT":"11.298","InChi key":"MARPCPMDFOPPJX-UHFFFAOYSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:1)","Identifier":"10.80_855.7 _410.80_850.79","m/z":"855.7412 _850.7858","RT":"10.908","InChi key":"YHMDGPZOSGBQRH-YYSBDVFPSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:2)","Identifier":"10.41_853.73 _10.41_848.77","m/z":"853.7256 _848.7702","RT":"10.51","InChi key":"QEZWFCZNHWUARW-XQCAQTCHSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:3)","Identifier":"10.01_851.71 _10.01_846.76","m/z":"851.7099 _846.7545","RT":"10.104","InChi key":"UFHNZOACKFBCOM-YXKNDSBASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (51:1)","Identifier":"10.93_869.76 _10.93_864.80","m/z":"869.7569 _864.8015","RT":"11.042","InChi key":"OZAXLAGNPZMZAD-BOEMPQCLSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"(2 conformations)"},{"Metabolite":"TG (51:2)","Identifier":"10.61_867.74 _10.61_862.79","m/z":"867.7412 _862.7858","RT":"10.71","InChi key":"NSNSZGBCOIKUBU-SZOKBDNISA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:0)","Identifier":"11.56_885.79 _11.56_880.83","m/z":"885.7882 _880.8328","RT":"11.697","InChi key":"SDNYRTVJOFMYIW-OIVUAWODSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:1)","Identifier":"11.20_883.77 _11.20_878.82","m/z":"883.7725 _878.8171","RT":"11.306","InChi key":"NPCZZYKITFKRQZ-RFBIWTDZSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"TG(18:0/16:0/18:1)"},{"Metabolite":"TG (52:2)","Identifier":"10.88_881.76 _10.88_876.80","m/z":"881.7569 _876.8015","RT":"10.917","InChi key":"TXMWKTABZBAJCW-QLHBUVOUSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:3)","Identifier":"10.46_879.74 _10.46_874.79","m/z":"879.7412 _874.7858","RT":"10.56","InChi key":"DQXQIWIQYYEGLG-MMWLGPPDSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:4)","Identifier":"10.09_877.73 _10.09_872.77","m/z":"877.7256 _872.7702","RT":"10.187","InChi key":"WHSWXEYWNPTUPW-HNJDVRDNSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"2 conformations"},{"Metabolite":"TG (52:5)","Identifier":"9.71_875.71 _9.71_870.76","m/z":"875.7099 _870.7545","RT":"9.814","InChi key":"CQZAAIKPSLHIBC-KDJOUNIJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"(2 conformations)"},{"Metabolite":"TG (53:1)","Identifier":"11.35_897.79 _11.35_892.83","m/z":"897.7882 _892.8328","RT":"11.536","InChi key":"WWJIBIGWKGFVAQ-JNSYTQKUSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (53:3)","Identifier":"10.64_893.76 _10.64_888.80","m/z":"893.7569 _888.8015","RT":"10.886","InChi key":"ZNQBEJJYVJSZLM-LEDQTTRKSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:1)","Identifier":"11.56_911.80 _11.56_906.85","m/z":"911.8038 _906.8484","RT":"11.697","InChi key":"YFFIQXNTTVSKJC-NZEOUKRFSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:2)","Identifier":"11.20_909.79 _11.20_904.83","m/z":"909.7882 _904.8328","RT":"11.306","InChi key":"WUUWGORPQFKFQN-XDVOZUNOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:3)","Identifier":"10.84_907.77 _10.84_902.82","m/z":"907.7725 _902.8171","RT":"10.943","InChi key":"PHYFQTYBJUILEZ-IUPFWZBJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:4)","Identifier":"10.48_905.7610.48_900.80","m/z":"905.7569 _900.8015","RT":"10.577","InChi key":"BRLGHZXETDWABO-NOFIOOQLSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:5) A","Identifier":"10.10_903.74 _10.10_898.79","m/z":"903.7412 _898.7858","RT":"10.286","InChi key":"VVEBTVMJPTZDHO-YQFZQLSNSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"possible (18:1/18:2/18:2)"},{"Metabolite":"TG (54:5) B","Identifier":"10.32_903.74 _10.32_898.79","m/z":"903.7412 _898.7858","RT":"10.486","InChi key":"OEJXMJPFOHYSIU-GRLFFVHSSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:6) A","Identifier":"9.70_901.73 _9.70_896.77","m/z":"901.7256 _896.7702","RT":"9.906","InChi key":"HBOQXIRUPVQLKX-BBWANDEASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"possible(18:2/18:2/18:2)"},{"Metabolite":"TG (56:1)","Identifier":"11.85_939.84 _11.85_934.88","m/z":"939.8351 _934.8797","RT":"11.971","InChi key":"OCYFAHIHWCVZKS-FHSLLVMSSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:2)","Identifier":"11.56_937.82 _11.56_932.86","m/z":"937.8195 _932.8641","RT":"11.697","InChi key":"PDEQUPGHMOMBFC-FYEHETCMSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:3)","Identifier":"11.20_935.80 _11.20_930.85","m/z":"935.8038 _930.8484","RT":"11.306","InChi key":"QXMHHXQBBKDSSL-BAQZNRHJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"probable (18:1/18:1/20:1)"},{"Metabolite":"TG (56:4)","Identifier":"10.88_933.79 _10.88_928.83","m/z":"933.7882 _928.8328","RT":"11.086","InChi key":"YONCDTJKIZDSKQ-IYASBODOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:7)","Identifier":"9.96_927.74 _9.96_922.79","m/z":"927.7412 _922.7858","RT":"10.146","InChi key":"DODZUDCYRVWEOJ-GKZBLMSTSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"possible (16:0/18:1/20:5)"},{"Metabolite":"TG (58:1)","Identifier":"11.99_967.87 _11.99_962.91","m/z":"967.8664 _962.911","RT":"12.112","InChi key":"OWZMHFAFGQCCNI-FBXRAONGSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (58:2)","Identifier":"11.85_965.85 _11.85_960.90","m/z":"965.8508 _960.8954","RT":"11.971","InChi key":"NFQQJRGJJVQGAV-MEADVOAOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (60:2)","Identifier":"11.99_993.88 _11.99_988.93","m/z":"988.9267 _993.8821","RT":"12.112","InChi key":"QPNVLDQSHXVPMG-JMYPUKFOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""}]
}

}