{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000329","ANALYSIS_ID":"AN000526","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":"NEGATIVE","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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A","Identifier":"4.81_826.56","m/z":"840.5761","RT":"4.794","Formula":"C44H80NO8P","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Adducts":"[M+HCOO]- A","Comments":"GPCho(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (36:4) B","Identifier":"5.12_826.56","m/z":"840.5761","RT":"4.978","Formula":"C44H80NO8P","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Adducts":"[M+HCOO]- B","Comments":"GPCho(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (36:5)","Identifier":"4.67_824.54","m/z":"838.5599","RT":"4.7","Formula":"C44H78NO8P","InChi key":"DYDDZDMJSQYFGN-OIVUZXIWSA-N","Adducts":"[M+HCOO]- B","Comments":"no MSMS"},{"Metabolite":"PC (38:3)","Identifier":"5.87_846.58 _5.99_856.61","m/z":"846.5786 _870.623","RT":"5.98","Formula":"C46H86NO8P","InChi key":"OJHJKEBRZSDTTL-VHWCKNCUSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""},{"Metabolite":"PC (38:4)","Identifier":"5.79_854.59","m/z":"868.6074","RT":"5.675","Formula":"C46H84NO8P","InChi key":"PSVRFUPOQYJOOZ-QNPWAGBNSA-N","Adducts":"[M+HCOO]- A","Comments":"GPCho(16:0/22:4(7Z,10Z,13Z,16Z))"},{"Metabolite":"PC (38:5) A","Identifier":"5.16_852.58","m/z":"866.5922","RT":"5.1","Formula":"C46H82NO8P","InChi key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Adducts":"[M+HCOO]- A","Comments":"GPCho(18:1(11E)/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (38:5) B","Identifier":"5.18_852.58","m/z":"866.5916","RT":"5.178","Formula":"C46H82NO8P","InChi key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Adducts":"[M+HCOO]- B","Comments":""},{"Metabolite":"PC (38:6)","Identifier":"4.95_850.56","m/z":"864.5761","RT":"4.9","Formula":"C46H80NO8P","InChi key":"PLZBTDKJYHXIEW-DZUXOTHRSA-N","Adducts":"[M+HCOO]-","Comments":"GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PC (40:6) A","Identifier":"5.12_878.59","m/z":"892.6076","RT":"5.55","Formula":"C48H84NO8P","InChi key":"FYVNIFOYDIIODX-KNKJIUSSSA-N","Adducts":"[M+HCOO]- A","Comments":""},{"Metabolite":"PC (40:6) B","Identifier":"5.55_878.59","m/z":"892.6076","RT":"5.431","Formula":"C48H84NO8P","InChi key":"FYVNIFOYDIIODX-KNKJIUSSSA-N","Adducts":"[M+HCOO]- B","Comments":"GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PC (p-36:3) or PC (o-36:4)","Identifier":"5.51_812.58","m/z":"826.5968","RT":"5.45","Formula":"C44H82NO7P","InChi key":"SOUZQPFUXRVDGK-KCTKZSJBSA-N","Adducts":"[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"PC (p-36:4) or PC (o-36:5)","Identifier":"5.23_800.84 _5.4_810.57","m/z":"814.554 _824.5811","RT":"5.252","Formula":"C44H80NO7P","InChi key":"IOYKZPNDXIIXLN-LOQSCQKMSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""},{"Metabolite":"PC (p-38:4) or PC (o-38:5)","Identifier":"5.55_838.6","m/z":"852.6124","RT":"5.371","Formula":"C46H84NO7P","InChi key":"DBQMOXDLWKVKKG-REWQMPQJSA-N","Adducts":"[M+HCOO]- A","Comments":"no MSMS"},{"Metabolite":"PC (p-42:5) or PC (o-42:6)","Identifier":"6.09_892.64","m/z":"906.6569","RT":"6.121","Formula":"C49H86NO8P","InChi key":"","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"PE (32:1)","Identifier":"5.27_688.49","m/z":"688.4916","RT":"5.272","Formula":"","InChi key":"CZOSTDZGCCEZTJ-WMHOIYFHSA-N","Adducts":"M-H]-","Comments":""},{"Metabolite":"PE (34:1)","Identifier":"5.93_716.52","m/z":"716.5236","RT":"5.772","Formula":"C39H76NO8P","InChi key":"FHQVHHIBKUMWTI-OTMQOFQLSA-N","Adducts":"[M-H]-","Comments":""},{"Metabolite":"PE (34:2)","Identifier":"5.4_714.51","m/z":"714.5079","RT":"5.268","Formula":"C39H74NO8P","InChi key":"HBZNVZIRJWODIB-NHCUFCNUSA-N","Adducts":"[M-H]-","Comments":"GPEtn(16:0/18:2(2E,4E))"},{"Metabolite":"PE (36:2)","Identifier":"6.03_742.54","m/z":"742.5392","RT":"6.005","Formula":"C41H78NO8P","InChi key":"MWRBNPKJOOWZPW-CLFAGFIQSA-N","Adducts":"[M-H]-","Comments":"GPEtn(18:0/18:2(2E,4E))"},{"Metabolite":"PE (36:3)","Identifier":"5.43_740.52","m/z":"740.523","RT":"5.343","Formula":"C41H76NO8P","InChi key":"DOILLFCKSSPXMF-ZKZIFNJMSA-N","Adducts":"[M-H]-","Comments":"GPEtn(18:1(11E)/18:2(2E,4E))"},{"Metabolite":"PE (36:4)","Identifier":"5.3_738.51","m/z":"738.5079","RT":"5.158","Formula":"C41H74NO8P","InChi key":"DUQDVNACTOXOJA-KTKXOIIHSA-N","Adducts":"[M-H]-","Comments":"GPEtn(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (38:4)","Identifier":"5.93_766.54","m/z":"766.5392","RT":"5.814","Formula":"C43H78NO8P","InChi key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N","Adducts":"[M-H]- B","Comments":"no MSMS"},{"Metabolite":"PE (38:6)","Identifier":"5.11_762.51","m/z":"762.5079","RT":"4.977","Formula":"C43H74NO8P","InChi key":"VRBJSZDBPQLNEM-PFTGJCAASA-N","Adducts":"[M-H]-","Comments":"GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PE (38:7)","Identifier":"4.60_760.49","m/z":"760.4918","RT":"4.602","Formula":"","InChi key":"BRJYLBKRWAAAEC-BHJRESQJSA-N","Adducts":"M-H]-","Comments":""},{"Metabolite":"PE (40:8)","Identifier":"4.73_786.51","m/z":"786.5076","RT":"4.731","Formula":"","InChi key":"HIZMZVSEIXACMP-JDWCRHTJSA-N","Adducts":"M-H]-","Comments":""},{"Metabolite":"PE (44:3)","Identifier":"6.68_852.66","m/z":"852.6482","RT":"6.541","Formula":"C49H92NO8P","InChi key":"QRACKNYWIFHQSS-VJQAOJEZSA-N","Adducts":"[M-H]-","Comments":""},{"Metabolite":"PE (p-34:1) or PE (o-34:2)","Identifier":"6.26_700.53","m/z":"700.5277","RT":"6.188","Formula":"C39H76NO7P","InChi key":"","Adducts":"[M-H]-","Comments":"PE(P-16:0/18:1(11E))"},{"Metabolite":"PE (p-34:2) or PE (o-34:3)","Identifier":"5.72_698.51","m/z":"698.5127","RT":"5.564","Formula":"C39H74NO7P","InChi key":"","Adducts":"[M-H]-","Comments":"PE(P-16:0/18:2(2E,4E))"},{"Metabolite":"PE (p-36:1) or PE (o-36:2)","Identifier":"6.96_728.56","m/z":"728.5594","RT":"6.832","Formula":"C41H80NO7P","InChi key":"","Adducts":"[M-H]-","Comments":"PE(P-18:0/18:1(11E))"},{"Metabolite":"PE (p-36:2) or PE (o-36:3)","Identifier":"6.43_726.54","m/z":"726.5443","RT":"6.274","Formula":"C41H78NO7P","InChi key":"XVXISDREVDGQPX-PISDLAQISA-N","Adducts":"[M-H]-","Comments":"PE(P-18:0/18:2(2E,4E))"},{"Metabolite":"PE (p-36:4) or PE (o-36:5)","Identifier":"5.55_722.51","m/z":"722.513","RT":"5.439","Formula":"C41H74NO7P","InChi key":"UUYSKERSKRMYME-MAIXUNBTSA-N","Adducts":"[M-H]-","Comments":"PE(P-16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (p-38:3) or PE (o-38:4)","Identifier":"6.56_752.56","m/z":"752.5594","RT":"6.238","Formula":"C43H80NO7P","InChi key":"","Adducts":"[M-H]-","Comments":""},{"Metabolite":"PE (p-38:4) or PE (o-38:5)","Identifier":"6.26_750.54","m/z":"750.5443","RT":"6.213","Formula":"C43H78NO7P","InChi key":"URPXXNCTXCOATD-FXMFQVEGSA-N","Adducts":"[M-H]-","Comments":"PE(P-18:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (p-38:5) or PE (o-38:6)","Identifier":"5.65_748.53","m/z":"748.5287","RT":"5.498","Formula":"C43H76NO7P","InChi key":"KCNBSSYOJRUKOM-JALPNNRCSA-N","Adducts":"[M-H]-","Comments":"no MSMS"},{"Metabolite":"PE (p-38:6) or PE (o-38:7)","Identifier":"5.41_746.51","m/z":"746.513","RT":"5.278","Formula":"C43H74NO7P","InChi key":"WVGALBKSWOUIEZ-XNHMFJFDSA-N","Adducts":"[M-H]-","Comments":"PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PE (p-40:6) or PE (o-40:7)","Identifier":"6.1_774.54","m/z":"774.5443","RT":"6.014","Formula":"C45H78NO7P","InChi key":"FIJFPUAJUDAZEY-MNDXXDKYSA-N","Adducts":"[M-H]-","Comments":"PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PE (p-40:7) or PE (o-40:8)","Identifier":"5.48_772.53","m/z":"772.5281","RT":"5.343","Formula":"C45H76NO7P","InChi key":"","Adducts":"[M-H]-","Comments":""},{"Metabolite":"PG (40:8)","Identifier":"3.89_817.50","m/z":"817.5019","RT":"3.887","Formula":"","InChi key":"GMXYXYLCBAOPHA-KNVYJNGISA-N","Adducts":"M-H]-","Comments":""},{"Metabolite":"PI (34:2)","Identifier":"4.6_833.52","m/z":"833.5186","RT":"4.15","Formula":"C43H79O13P","InChi key":"ZPUUVEHXYAPJAQ-KOHXHNRGSA-N","Adducts":"[M-H]-","Comments":"GPIns(16:0/18:2(2E,4E))"},{"Metabolite":"PI (36:2)","Identifier":"5.16_861.55","m/z":"861.5499","RT":"4.65","Formula":"C45H83O13P","InChi key":"KZVRAFHIKMDULK-PDPKURFXSA-N","Adducts":"[M-H]-","Comments":"GPIns(18:0/18:2(2E,4E))"},{"Metabolite":"PI (36:4)","Identifier":"4.48_857.52","m/z":"857.5186","RT":"4.378","Formula":"C45H79O13P","InChi key":"WPXXYOUAQYYXER-BFRKKRKTSA-N","Adducts":"[M-H]-","Comments":"GPIns(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PI (38:4)","Identifier":"5.07_885.55","m/z":"885.5499","RT":"4.55","Formula":"C47H83O13P","InChi key":"KRTOMQDUKGRFDJ-MWZLTEOLSA-N","Adducts":"[M-H]-","Comments":"GPIns(18:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"SM (d32:1)","Identifier":"4.26_719.53","m/z":"733.5496","RT":"4.291","Formula":"C37H75N2O6P","InChi key":"KYICBZWZQPCUMO-PSALXKTOSA-N","Adducts":"[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d33:1)","Identifier":"4.56_733.55","m/z":"747.5653","RT":"4.445","Formula":"C38H77N2O6P","InChi key":"LQINJRUGTUOHGS-YPDYIYJKSA-N","Adducts":"[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d34:0)","Identifier":"5.16_749.58","m/z":"763.5966","RT":"5.027","Formula":"C39H81N2O6P","InChi key":"QHZIGNLCLJPLCU-QPPIDDCLSA-N","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"SM (d34:1)","Identifier":"4.8_747.57","m/z":"761.5809","RT":"4.777","Formula":"C39H79N2O6P","InChi key":"RWKUXQNLWDTSLO-GWQJGLRPSA-N","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"SM (d34:2)","Identifier":"4.35_745.55","m/z":"759.5653","RT":"4.39","Formula":"C39H77N2O6P","InChi key":"YLWSJLLZUHSIEA-CKSUKHGVSA-N","Adducts":"[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d36:1)","Identifier":"5.42_765.57 _5.56_775.6","m/z":"","RT":"5.448","Formula":"C41H83N2O6P","InChi key":"LKQLRGMMMAHREN-YJFXYUILSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d36:2)","Identifier":"4.87_763.55 _5.01_773.58","m/z":"763.5534 _787.5971","RT":"4.894","Formula":"C41H81N2O6P","InChi key":"NBEADXWAAWCCDG-QDDWGVBQSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d38:0)","Identifier":"6.36_805.64","m/z":"819.6563","RT":"6.174","Formula":"C43H89N2O6P","InChi key":"UGRZESKDAPEULH-ACEXITHZSA-N","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"SM (d38:1)","Identifier":"6.11_793.60 _6.27_803.63","m/z":"793.5987 _817.644","RT":"6.246","Formula":"C43H87N2O6P","InChi key":"AADLTHQNYQJHQV-SVLGDMRNSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d38:2)","Identifier":"5.71_801.61","m/z":"815.6284","RT":"5.547","Formula":"C43H85N2O6P","InChi key":"MDRFMTLYKHBJTF-NQYLGBTJSA-N","Adducts":"[M+HCOO]-","Comments":"no MSMS"},{"Metabolite":"SM (d39:1)","Identifier":"6.63_817.64","m/z":"831.6571","RT":"6.541","Formula":"C44H89N2O6P","InChi key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"SM (d40:1)","Identifier":"6.80_821.63 _6.97_831.66","m/z":"821.6302 _845.6748","RT":"6.89","Formula":"C45H91N2O6P","InChi key":"FJJANLYCZUNFSE-QVMKKYBKSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""},{"Metabolite":"SM (d40:2) A","Identifier":"6.11_829.64","m/z":"843.658","RT":"6.188","Formula":"C45H89N2O6P","InChi key":"FOULCGVQZYQEQM-DNXGLLHMSA-N","Adducts":"[M+HCOO]- A","Comments":""},{"Metabolite":"SM (d40:2) B","Identifier":"6.35_829.64","m/z":"843.658","RT":"6.294","Formula":"C45H89N2O6P","InChi key":"VBFKEZGCUWHGSK-ADSSWVSQSA-N","Adducts":"[M+HCOO]- B","Comments":""},{"Metabolite":"SM (d41:1)","Identifier":"7.13_835.64 _7.22_845.67","m/z":"835.6439 _859.6893","RT":"7.224","Formula":"C46H93N2O6P","InChi key":"SXZWBNWTCVLZJN-NMIJJABPSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""},{"Metabolite":"SM (d42:0)","Identifier":"7.69_861.71","m/z":"875.7218","RT":"7.574","Formula":"C47H97N2O6P","InChi key":"SMJLGESYPKPRNU-CRCOQUFZSA-N","Adducts":"[M+HCOO]-","Comments":""},{"Metabolite":"SM (d42:1)","Identifier":"7.45_849.66 _7.62_859.69","m/z":"849.6615 _873.7061","RT":"7.572","Formula":"C47H95N2O6P","InChi key":"QEDPUVGSSDPBMD-XTAIVQBESA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""},{"Metabolite":"SM (d42:2) A","Identifier":"6.76_847.65","m/z":"847.6463","RT":"6.824","Formula":"C47H93N2O6P","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+Cl]-","Comments":"no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-"},{"Metabolite":"SM (d42:2) B","Identifier":"6.93_857.67","m/z":"871.69","RT":"6.824","Formula":"C47H93N2O6P","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+HCOO]- A","Comments":"no MSMS"},{"Metabolite":"SM (d42:2) C","Identifier":"6.90_857.67","m/z":"871.69","RT":"6.984","Formula":"C47H93N2O6P","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+HCOO]- B","Comments":""},{"Metabolite":"SM (d42:3)","Identifier":"6.19_845.63 _6.35_855.66","m/z":"845.6299 _869.6754","RT":"6.258","Formula":"C47H91N2O6P","InChi key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N","Adducts":"[M+Cl]- _[M+HCOO]-","Comments":""}]
}

}