{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000328","ANALYSIS_ID":"AN000523","VERSION":"1","CREATED_ON":"January 15, 2016, 12:53 pm"},

"PROJECT":{"PROJECT_TITLE":"Primary metabolites at different points along dog gastrointestinal tract","PROJECT_SUMMARY":"This experiment tests the primary metabolites at four different points along the gastrointestinal tract of a dog. The four points being tested were the duodenum, ileum, colon, and rectum.","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":"Primary metabolites at different points along dog gastrointestinal tract (RP chromatography)","STUDY_SUMMARY":"This experiment tests the primary metabolites at four different points along the gastrointestinal tract of a dog. The four points being tested were the duodenum, ileum, colon, and rectum.","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":"8","TOTAL_SUBJECTS":"48"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Canis lupus familiaris"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"A_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"C_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"D_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"E_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"F_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"G_duod",
"Factors":{"Organ":"Duodenum"}
},
{
"Subject ID":"-",
"Sample ID":"A_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"C_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"D_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"E_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"F_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"G_ileum",
"Factors":{"Organ":"Ileum"}
},
{
"Subject ID":"-",
"Sample ID":"A_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"C_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"D_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"E_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"F_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"G_colon",
"Factors":{"Organ":"Colon"}
},
{
"Subject ID":"-",
"Sample ID":"A_rectum",
"Factors":{"Organ":"Rectum"}
},
{
"Subject ID":"-",
"Sample ID":"C_rectum",
"Factors":{"Organ":"Rectum"}
},
{
"Subject ID":"-",
"Sample ID":"D_rectum",
"Factors":{"Organ":"Rectum"}
},
{
"Subject ID":"-",
"Sample ID":"E_rectum",
"Factors":{"Organ":"Rectum"}
},
{
"Subject ID":"-",
"Sample ID":"F_rectum",
"Factors":{"Organ":"Rectum"}
},
{
"Subject ID":"-",
"Sample ID":"G_rectum",
"Factors":{"Organ":"Rectum"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were collected from dogs euthanized for an unrelated reason. From 6 different dogs, samples were taken from 4 different sites along the gastrointestinal tract (calling these treatments). Samples were frozen at ­80, then thawed to aliquot into 100mg portions, and refrozen at ­80 and shipped on dry ice. No other preparation/additives. Samples were collected from dogs euthanized for an unrelated reason. From 6 different dogs, samples were taken from 4 different sites along the gastrointestinal tract (calling these treatments). Samples were frozen at ­80, then thawed to aliquot into 100mg portions, and refrozen at ­80 and shipped on dry ice. No other preparation/additives.","COLLECTION_PROTOCOL_FILENAME":"StudyDesign-JuliaHonneffer-101614.pdf","SAMPLE_TYPE":"Tissue (duodenum, illium, colon, rectum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"4 x 6; Different sites along the gastrointestinal tract (duodenum, ileum, colon, rectum)","TREATMENT_PROTOCOL_FILENAME":"StudyDesign-JuliaHonneffer-101614.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"-"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"UPLC","CHROMATOGRAPHY_TYPE":"CSH","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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_604.6027 _644.5952","Batch RT":"7.647","InChi key":"KEPQASGDXIEOIL-GLQCRSEXSA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"Ceramide (d42:1)","Identifier":"8.26_650.65 _8.26_632.63 _8.26_672.63","Batch m/z":"650.6446_632.634 _672.6265","Batch RT":"8.269","InChi key":"ZJVVOYPTFQEGPH-AUTSUKAISA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"Ceramide (d42:2)","Identifier":"7.59_648.63 _7.59_630.62 _7.59_670.61","Batch m/z":"648.6289 _630.6184 _670.6109","Batch RT":"7.615","InChi key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"Cholesterol","Identifier":"4.87_369.35","Batch m/z":"369.3516","Batch RT":"4.861","InChi key":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","Adducts":"[M-H2O+H]+","Comments":""},{"Metabolite":"DG (34:1)","Identifier":"6.85_617.51 _6.85_612.56","Batch m/z":"617.5116 _612.5562","Batch RT":"6.892","InChi key":"YEJYLHKQOBOSCP-OZKTZCCCSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (36:2)","Identifier":"6.93_643.53 _6.93_638.57","Batch m/z":"643.5272 _638.5718","Batch RT":"6.95","InChi key":"AFSHUZFNMVJNKX-LLWMBOQKSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (36:3)","Identifier":"6.40_641.51 _6.40_636.56","Batch m/z":"641.5115 _636.5562","Batch RT":"6.42","InChi key":"BLZVZPYMHLXLHG-JOBMVARSSA-N","Adducts":"[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (38:5)","Identifier":"6.25_665.51 _6.25_660.56","Batch m/z":"665.5116 _660.5562","Batch RT":"6.35","InChi key":"GRGDLDNREYVILP-CNWVQWJYSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"DG (38:6)","Identifier":"5.71_663.50 _5.71_658.54","Batch m/z":"663.4959 _658.5405","Batch RT":"5.85","InChi key":"YDVDXUYJFQLPEG-CTHJWPIASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"noMSMS"},{"Metabolite":"Gal-Gal-Cer(d18:1/16:0) or Lactosylceramide(d18:1/16:0)","Identifier":"4.80_862.62 _4.80_884.61","Batch m/z":"862.625 _884.6069","Batch RT":"4.778","InChi key":"HLIJNIKSBCIDGO-QKLMXXKVSA-N or HLIJNIKSBCIDGO-NLXPYQMASA-N","Adducts":"[M+Na]+","Comments":""},{"Metabolite":"GlcCer (d40:1)","Identifier":"6.98_784.67 _6.98_766.66 _6.98_806.65","Batch m/z":"784.6661 _766.6555 _806.648","Batch RT":"7.05","InChi key":"QMYGQSYNQBLKGY-YAEABVQUSA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"GlcCer (d42:1)","Identifier":"7.63_812.70 _7.63_794.69 _7.63_834.68","Batch m/z":"812.6974 _794.6868 _834.6793","Batch RT":"7.7","InChi key":"SNVYJLGKALMFOP-MOLROICHSA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"GlcCer (d42:2)","Identifier":"6.96_810.68 _6.96_792.676.96_832.66","Batch m/z":"810.6817 _792.6711 _832.6636","Batch RT":"7.1","InChi key":"WBOZIXHPUPAOIA-RBELZSLISA-N","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","Comments":""},{"Metabolite":"Lactosylceramide (d18:1/24:1(15Z))","Identifier":"6.69_972.73 _6.69_994.72","Batch m/z":"972.7346 _994.7165","Batch RT":"6.693","InChi key":"MKOKWBRPIBQYJJ-LWQSSKHKSA-N","Adducts":"[M+H]+ _[M+Na]+","Comments":"Or Ceramide Isomer"},{"Metabolite":"LPC (14:0)","Identifier":"0.99_468.31","Batch m/z":"468.3089","Batch RT":"0.981","InChi key":"VXUOFDJKYGDUJI-OAQYLSRUSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (15:0)","Identifier":"1.20_482.33","Batch m/z":"482.3241","Batch RT":"1.206","InChi key":"RJZVWDTYEWCUAR-JOCHJYFZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (16:0)","Identifier":"1.47_496.34","Batch m/z":"496.3395","Batch RT":"1.55","InChi key":"ASWBNKHCZGQVJV-HSZRJFAPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (16:1)","Identifier":"1.09_494.32","Batch m/z":"494.3237","Batch RT":"1.097","InChi key":"LFUDDCMNKWEORN-ZXEGGCGDSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (17:1)","Identifier":"1.35_508.34","Batch m/z":"508.3401","Batch RT":"1.45","InChi key":"LPMGFNAQZPADDZ-FJIRUFBNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (18:0)","Identifier":"2.23_524.37","Batch m/z":"524.3708","Batch RT":"2.3","InChi key":"IHNKQIMGVNPMTC-RUZDIDTESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (18:1)","Identifier":"1.62_522.36","Batch m/z":"522.3551","Batch RT":"1.71","InChi key":"YAMUFBLWGFFICM-PTGWMXDISA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (18:2)","Identifier":"1.23_520.34","Batch m/z":"520.3395","Batch RT":"1.338","InChi key":"SPJFYYJXNPEZDW-FTJOPAKQSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (18:3)","Identifier":"0.98_518.32","Batch m/z":"518.3241","Batch RT":"1","InChi key":"WKQNRCYKYCKESD-YVHLTTHBSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:0)","Identifier":"3.05_552.40","Batch m/z":"552.4021","Batch RT":"3.1","InChi key":"UATOAILWGVYRQS-HHHXNRCGSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:1)","Identifier":"2.37_550.39","Batch m/z":"550.3864","Batch RT":"2.45","InChi key":"GJTDRNFWIDPARY-GTPZACKGSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:2)","Identifier":"1.79_548.37","Batch m/z":"548.3708","Batch RT":"1.9","InChi key":"YYQVCMMXPIJVHY-ZOIJLGJPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:3)","Identifier":"1.42_546.36","Batch m/z":"546.3554","Batch RT":"1.5","InChi key":"BBNHCUBQEQJHIG-FZZJNMCHSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:4)","Identifier":"1.20_544.34","Batch m/z":"544.3403","Batch RT":"1.3","InChi key":"GOMVPVRDBLLHQC-VEJNOCSESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (20:5)","Identifier":"0.96_542.32","Batch m/z":"542.3239","Batch RT":"1.05","InChi key":"PDIGSOAOQOXRDU-WJPZTBRDSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (22:4)","Identifier":"1.66_572.37","Batch m/z":"572.3711","Batch RT":"1.75","InChi key":"ZOJBSSVHFSBHMP-JJJSWPRASA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (22:5)","Identifier":"1.30_570.36","Batch m/z":"570.3554","Batch RT":"1.4","InChi key":"YBUXFQUGNPBZPS-YNBHEIDWSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (22:6)","Identifier":"1.15_568.34","Batch m/z":"568.3404","Batch RT":"1.24","InChi key":"LSOWKZULVQWMLY-APPDJCNMSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (o-16:0)","Identifier":"1.75_482.36","Batch m/z":"482.3606","Batch RT":"1.752","InChi key":"VLBPIWYTPAXCFJ-DEOSSOPVSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"LPC (p-16:0) or LPC (o-16:1)","Identifier":"1.68_480.35","Batch m/z":"480.3448","Batch RT":"1.694","InChi key":"","Adducts":"[M+H]+","Comments":"either pPC 16:0 or oPC 16:1 the difference is where the double bond is located"},{"Metabolite":"LPC (p-18:0) or LPC (o-18:1)","Identifier":"1.91_508.38","Batch m/z":"508.3762","Batch RT":"1.909","InChi key":"","Adducts":"[M+H]+","Comments":"either pPC 18:0 or oPC 18:1 the difference is where the double bond is located"},{"Metabolite":"PC (30:0)","Identifier":"4.79_706.54","Batch m/z":"706.5378","Batch RT":"4.811","InChi key":"RFVFQQWKPSOBED-PSXMRANNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (30:1)","Identifier":"4.33_704.52","Batch m/z":"704.5225","Batch RT":"4.322","InChi key":"ANKCYRKQDLQXGL-MRDDHZETSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (31:0)","Identifier":"5.12_720.56","Batch m/z":"720.5538","Batch RT":"5.25","InChi key":"NPGWXTIWUUFYAB-DIPNUNPCSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:0)","Identifier":"5.40_734.57","Batch m/z":"734.5691","Batch RT":"5.425","InChi key":"KILNVBDSWZSGLL-KXQOOQHDSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:1)","Identifier":"4.86_732.55","Batch m/z":"732.5535","Batch RT":"4.878","InChi key":"QIBZFHLFHCIUOT-NPBIGWJUSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:2)","Identifier":"4.43_730.54","Batch m/z":"730.5378","Batch RT":"4.438","InChi key":"GPWHCUUIQMGELX-VHQDNGOZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (32:3)","Identifier":"4.79_728.52","Batch m/z":"728.5222","Batch RT":"4.811","InChi key":"UXEFXNOSLOCOLX-ZCHSEWAGSA-N","Adducts":"[M+H]+","Comments":"Possible M+Na of PC 30:0"},{"Metabolite":"PC (33:0)","Identifier":"5.63_748.59","Batch m/z":"748.5851","Batch RT":"5.64","InChi key":"FHENRYRLCPXONH-LDLOPFEMSA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"PC (33:1)","Identifier":"5.16_746.57","Batch m/z":"746.57","Batch RT":"5.185","InChi key":"OFRWLQSOUIZELQ-VEAYGOGPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (33:2)","Identifier":"4.70_744.55","Batch m/z":"744.5541","Batch RT":"4.721","InChi key":"SBNDHGBVMZMSNL-UESLNCBNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:0)","Identifier":"6.05_762.60","Batch m/z":"762.6004","Batch RT":"6.072","InChi key":"PZNPLUBHRSSFHT-RRHRGVEJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:1)","Identifier":"5.52_760.59","Batch m/z":"760.5904","Batch RT":"5.499","InChi key":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:2) A","Identifier":"5.04_758.58","Batch m/z":"758.5751","Batch RT":"5.019","InChi key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (34:2) B","Identifier":"4.98_780.55","Batch m/z":"780.5535","Batch RT":"5.027","InChi key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Adducts":"[M+Na]+","Comments":""},{"Metabolite":"PC (34:2) C","Identifier":"5.04_758.58 _4.98_780.55","Batch m/z":"758.5751 _780.5535","Batch RT":"5.027","InChi key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Adducts":"[M+H]+ _[M+Na]+","Comments":""},{"Metabolite":"PC (34:3)","Identifier":"4.60_756.56","Batch m/z":"756.5514","Batch RT":"4.571","InChi key":"VKVSSDKCKXJFIM-AFYHZPHLSA-N","Adducts":"[M+H]+","Comments":"3 conformations co-eluteing"},{"Metabolite":"PC (34:4)","Identifier":"4.37_754.54","Batch m/z":"754.5381","Batch RT":"4.355","InChi key":"YWDDIWXKFJEMKF-JTZVLWBESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (35:1)","Identifier":"5.80_774.61","Batch m/z":"774.6007","Batch RT":"5.806","InChi key":"MFHIZGSSDZJFKD-IYEJTHTFSA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"PC (35:2)","Identifier":"5.22_772.59","Batch m/z":"772.5854","Batch RT":"5.3","InChi key":"MJWAVUYQCBFFHQ-WESJWMGVSA-N","Adducts":"[M+H]+","Comments":"(2 conformations) noMSMS"},{"Metabolite":"PC (35:3)","Identifier":"4.86_770.57","Batch m/z":"770.5694","Batch RT":"4.861","InChi key":"AYXGHIQPMDYMJC-AHMBLZLYSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (35:4)","Identifier":"4.63_768.55","Batch m/z":"768.5538","Batch RT":"4.637","InChi key":"OROZWUJCDDCYAU-IPUAOQJZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:1)","Identifier":"6.13_788.62","Batch m/z":"788.6161","Batch RT":"6.146","InChi key":"ATHVAWFAEPLPPQ-VRDBWYNSSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:2)","Identifier":"5.64_786.60","Batch m/z":"786.6004","Batch RT":"5.649","InChi key":"SNKAWJBJQDLSFF-NVKMUCNASA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:3) A","Identifier":"5.07_784.59","Batch m/z":"784.5848","Batch RT":"5","InChi key":"BXRLDROZWDUSGM-ZRYFCQOPSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:3) B","Identifier":"5.16_784.59","Batch m/z":"784.5848","Batch RT":"5.25","InChi key":"WZCLAXMADUBPSG-RIXBAXMTSA-","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) A","Identifier":"4.64_782.57","Batch m/z":"782.5694","Batch RT":"4.637","InChi key":"NKQPOVROGSWLTO-NVPMBMBWSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) B","Identifier":"4.91_782.57","Batch m/z":"782.5721","Batch RT":"4.927","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:4) C","Identifier":"5.48_782.57","Batch m/z":"782.5691","Batch RT":"5.491","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:5) A","Identifier":"4.27_780.56","Batch m/z":"780.5538","Batch RT":"4.3","InChi key":"SUZYROYNFNQALJ-MHEIZRSESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (36:5) B","Identifier":"4.54_780.56","Batch m/z":"780.5538","Batch RT":"4.62","InChi key":"SUZYROYNFNQALJ-MHEIZRSESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (37:2)","Identifier":"5.92_800.62","Batch m/z":"800.6161","Batch RT":"5.972","InChi key":"MCZUABDVGPPWPM-HJTCUGKVSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (37:3)","Identifier":"5.48_798.60","Batch m/z":"798.6004","Batch RT":"5.5","InChi key":"OOYQEEUUQRMQKL-JUUDQZDJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (37:4)","Identifier":"5.22_796.59","Batch m/z":"796.5848","Batch RT":"5.234","InChi key":"QRPUCJXFPYFTMB-FBFLODOBSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:2)","Identifier":"6.20_814.63","Batch m/z":"814.6317","Batch RT":"6.36","InChi key":"KXXLFCAPKGRXBT-FMJYHZMHSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:3)","Identifier":"5.79_812.61","Batch m/z":"812.6137","Batch RT":"5.9","InChi key":"KNNHXKQRTYEWCA-HYYWERRFSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:4) A","Identifier":"5.53_810.60","Batch m/z":"810.6004","Batch RT":"5.7","InChi key":"PSVRFUPOQYJOOZ-QNPWAGBNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:4) B","Identifier":"6.12_810.60","Batch m/z":"810.6004","Batch RT":"6.146","InChi key":"DNYKSJQVBCVGOF-LCKGXUDJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:5) A","Identifier":"4.97_808.58","Batch m/z":"808.5848","Batch RT":"5","InChi key":"SUACBSWYGWBPFC-GPUJSUHJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:5) B","Identifier":"5.14_808.59","Batch m/z":"808.5848","Batch RT":"5.168","InChi key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:6) A","Identifier":"4.76_806.57","Batch m/z":"806.5691","Batch RT":"4.778","InChi key":"PLZBTDKJYHXIEW-DZUXOTHRSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (38:7)","Identifier":"4.20_804.55","Batch m/z":"804.5538","Batch RT":"4.314","InChi key":"BNNUJTATKJXKJP-XCDHYEIISA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (39:6)","Identifier":"4.99_820.59","Batch m/z":"820.5851","Batch RT":"5.1","InChi key":"QMCWOGICYCFNBF-BWHZRABLSA-N","Adducts":"[M+H]+","Comments":"2 conformations"},{"Metabolite":"PC (40:4)","Identifier":"5.98_838.63","Batch m/z":"838.632","Batch RT":"6.1","InChi key":"FHUAYOMRHXZKHT-JUGJLYODSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (40:5) A","Identifier":"5.57_8.36.61","Batch m/z":"836.6164","Batch RT":"5.65","InChi key":"IJTJDJOOHZVSAC-NDRUHXFFSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PC (40:5) B","Identifier":"5.80_836.61","Batch m/z":"836.6164","Batch RT":"5.9","InChi 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(38:4)","Identifier":"5.70_768.56","Batch m/z":"768.556","Batch RT":"5.723","InChi key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PE (38:6)","Identifier":"4.91_764.52","Batch m/z":"764.5235","Batch RT":"4.927","InChi key":"LFGBKOUQHCWBQI-BZGLIJSBSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"PE (p-36:2) or PE (o-36:3)","Identifier":"6.13_728.56","Batch m/z":"728.5596","Batch RT":"6.146","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","Batch m/z":"724.5284","Batch RT":"5.376","InChi key":"","Adducts":"[M+H]+","Comments":"pPE (36:4) or oPC (36:5)"},{"Metabolite":"PE (p-38:4) or PE (o-38:5)","Identifier":"6.01_752.56","Batch m/z":"752.559","Batch RT":"6.03","InChi key":"","Adducts":"[M+H]+","Comments":"pPE (38:4) or oPC (38:5)"},{"Metabolite":"PE (p-38:5) or PE (o-38:6)","Identifier":"5.41_750.54","Batch m/z":"750.5437","Batch RT":"5.52","InChi 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(d38:0)","Identifier":"6.29_761.65","Batch m/z":"761.6531","Batch RT":"6.38","InChi key":"UGRZESKDAPEULH-ACEXITHZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d38:1)","Identifier":"6.02_759.64","Batch m/z":"759.6387","Batch RT":"6.055","InChi key":"AADLTHQNYQJHQV-SVLGDMRNSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d38:2)","Identifier":"5.46_757.62","Batch m/z":"757.6213","Batch RT":"5.475","InChi key":"MDRFMTLYKHBJTF-NQYLGBTJSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d39:1)","Identifier":"6.37_773.65","Batch m/z":"773.6527","Batch RT":"6.395","InChi key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d40:0)","Identifier":"6.96_789.68","Batch m/z":"789.6844","Batch RT":"6.959","InChi key":"FONAXCRWZQFJHY-JCGOJSMZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d40:1)","Identifier":"6.69_787.67","Batch m/z":"787.6704","Batch RT":"6.718","InChi 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(d42:1)","Identifier":"7.35_815.70","Batch m/z":"815.7012","Batch RT":"7.374","InChi key":"QEDPUVGSSDPBMD-XTAIVQBESA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d42:2)","Identifier":"6.67_813.69","Batch m/z":"813.6873","Batch RT":"6.685","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+H]+ A","Comments":""},{"Metabolite":"SM (d42:2) A","Identifier":"6.79_813.69","Batch m/z":"813.6857","Batch RT":"6.9","InChi key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Adducts":"[M+H]+ B","Comments":""},{"Metabolite":"SM (d42:3) B","Identifier":"6.11_811.67","Batch m/z":"811.6664","Batch RT":"6.13","InChi key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d43:1)","Identifier":"7.55_829.71","Batch m/z":"829.7157","Batch RT":"7.597","InChi key":"LXMARZYBSFYVSY-KUQVZNNZSA-N","Adducts":"[M+H]+","Comments":""},{"Metabolite":"SM (d43:2) A","Identifier":"6.88_827.70","Batch m/z":"827.7001","Batch RT":"6.901","InChi 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m/z":"839.7118 _834.7545","Batch RT":"10.176","InChi key":"QZYSUBAQYSVFNX-PSMULLBHSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (49:3)","Identifier":"9.80_837.69 _9.79_832.74","Batch m/z":"837.6943 _832.7389","Batch RT":"9.794","InChi key":"DIGMYZZFQSIQBD-PNLKURBTSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"2 conformations"},{"Metabolite":"TG (50:0)","Identifier":"11.20_857.76 _11.20_852.80","Batch m/z":"857.7569 _852.8015","Batch RT":"11.212","InChi key":"MARPCPMDFOPPJX-UHFFFAOYSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:1)","Identifier":"10.80_855.7 _410.80_850.79","Batch m/z":"855.7412 _850.7858","Batch RT":"10.822","InChi key":"YHMDGPZOSGBQRH-YYSBDVFPSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:2)","Identifier":"10.41_853.73 _10.41_848.77","Batch m/z":"853.7256 _848.7702","Batch RT":"10.424","InChi key":"QEZWFCZNHWUARW-XQCAQTCHSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:3)","Identifier":"10.01_851.71 _10.01_846.76","Batch m/z":"851.7099 _846.7545","Batch RT":"10.018","InChi key":"UFHNZOACKFBCOM-YXKNDSBASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:4)","Identifier":"9.61_849.69 _9.61_844.74","Batch m/z":"849.6943 _844.7389","Batch RT":"9.629","InChi key":"PVMBAGXWHHZKFP-JMPJWMFJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (50:5)","Identifier":"9.21_847.68 _9.21_842.72","Batch m/z":"847.6786 _842.7232","Batch RT":"9.24","InChi key":"AFTBPUXZTDLRSP-UDQIKIEDSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (51:1)","Identifier":"10.93_869.76 _10.93_864.80","Batch m/z":"869.7569 _864.8015","Batch RT":"10.956","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","Batch m/z":"867.7412 _862.7858","Batch RT":"10.624","InChi key":"NSNSZGBCOIKUBU-SZOKBDNISA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (51:3)","Identifier":"10.23_865.73 _10.23_860.77","Batch m/z":"865.7256 _860.7702","Batch RT":"10.25","InChi key":"ISSGPXMQOMAFMJ-DMGKHJLRSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (51:4)","Identifier":"9.85_863.71 _9.85_858.75","Batch m/z":"863.7099 _858.753","Batch RT":"9.877","InChi key":"IIRQXNVLAXQEKB-KBEZCZBDSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:0)","Identifier":"11.56_885.79 _11.56_880.83","Batch m/z":"885.7882 _880.8328","Batch RT":"11.577","InChi key":"SDNYRTVJOFMYIW-OIVUAWODSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:1)","Identifier":"11.20_883.77 _11.20_878.82","Batch m/z":"883.7725 _878.8171","Batch RT":"11.22","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","Batch m/z":"881.7569 _876.8015","Batch RT":"10.831","InChi key":"TXMWKTABZBAJCW-QLHBUVOUSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:3)","Identifier":"10.46_879.74 _10.46_874.79","Batch m/z":"879.7412 _874.7858","Batch RT":"10.474","InChi key":"DQXQIWIQYYEGLG-MMWLGPPDSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (52:4)","Identifier":"10.09_877.73 _10.09_872.77","Batch m/z":"877.7256 _872.7702","Batch RT":"10.101","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","Batch m/z":"875.7099 _870.7545","Batch RT":"9.728","InChi key":"CQZAAIKPSLHIBC-KDJOUNIJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"(2 conformations)"},{"Metabolite":"TG (52:6)","Identifier":"9.35_873.69 _9.35_868.74","Batch m/z":"873.6943 _868.7389","Batch RT":"9.35","InChi key":"SSOSFUDNINFYLJ-KIYGNKBKSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"2 conformations"},{"Metabolite":"TG (53:1)","Identifier":"11.35_897.79 _11.35_892.83","Batch m/z":"897.7882 _892.8328","Batch RT":"11.45","InChi key":"WWJIBIGWKGFVAQ-JNSYTQKUSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (53:2)","Identifier":"11.00_895.77 _11.00_890.82","Batch m/z":"895.7725 _890.8171","Batch RT":"11.013","InChi key":"RSINITWKVQRWSZ-RFVLVDBCSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (53:3)","Identifier":"10.64_893.76 _10.64_888.80","Batch m/z":"893.7569 _888.8015","Batch RT":"10.8","InChi key":"ZNQBEJJYVJSZLM-LEDQTTRKSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (53:4)","Identifier":"10.31_891.74 _10.31_886.79","Batch m/z":"891.7412 _886.7858","Batch RT":"10.41","InChi key":"BMSDHYZLQWTKSQ-LSJAAEOESA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (53:5)","Identifier":"9.86_889.73 _9.86_884.77","Batch m/z":"889.7256 _884.7702","Batch RT":"10","InChi key":"QHYAATSKYBYSLG-BXDFBOBBSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:1)","Identifier":"11.56_911.80 _11.56_906.85","Batch m/z":"911.8038 _906.8484","Batch RT":"11.577","InChi key":"YFFIQXNTTVSKJC-NZEOUKRFSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:2)","Identifier":"11.20_909.79 _11.20_904.83","Batch m/z":"909.7882 _904.8328","Batch RT":"11.22","InChi key":"WUUWGORPQFKFQN-XDVOZUNOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:3)","Identifier":"10.84_907.77 _10.84_902.82","Batch m/z":"907.7725 _902.8171","Batch RT":"10.857","InChi key":"PHYFQTYBJUILEZ-IUPFWZBJSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:4)","Identifier":"10.48_905.7610.48_900.80","Batch m/z":"905.7569 _900.8015","Batch RT":"10.491","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","Batch m/z":"903.7412 _898.7858","Batch RT":"10.2","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","Batch m/z":"903.7412 _898.7858","Batch RT":"10.4","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","Batch m/z":"901.7256 _896.7702","Batch RT":"9.82","InChi key":"HBOQXIRUPVQLKX-BBWANDEASA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"possible(18:2/18:2/18:2)"},{"Metabolite":"TG (54:6) B","Identifier":"9.95_901.73 _9.95_896.77","Batch m/z":"901.7256 _896.7702","Batch RT":"10.05","InChi key":"CDNDFDKFZBPPFW-AXJGXPKFSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (54:8)","Identifier":"9.05_897.69 _9.05_892.74","Batch m/z":"897.6943 _892.7389","Batch RT":"9.16","InChi key":"BMPVTDWOWBNPJU-NYRSPQLFSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:1)","Identifier":"11.85_939.84 _11.85_934.88","Batch m/z":"939.8351 _934.8797","Batch RT":"11.851","InChi key":"OCYFAHIHWCVZKS-FHSLLVMSSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:2)","Identifier":"11.56_937.82 _11.56_932.86","Batch m/z":"937.8195 _932.8641","Batch RT":"11.577","InChi key":"PDEQUPGHMOMBFC-FYEHETCMSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:3)","Identifier":"11.20_935.80 _11.20_930.85","Batch m/z":"935.8038 _930.8484","Batch RT":"11.22","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","Batch m/z":"933.7882 _928.8328","Batch RT":"11","InChi key":"YONCDTJKIZDSKQ-IYASBODOSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:5)","Identifier":"10.77_931.77 _10.77_926.82","Batch m/z":"931.7725 _926.8171","Batch RT":"10.87","InChi key":"UHEJWASONFIROS-YPSHDQQVSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:6) A","Identifier":"10.32_929.76","Batch m/z":"929.7569","Batch RT":"10.47","InChi key":"ZTNDRFCABXFVMY-WJTCTALZSA-N","Adducts":"[M+Na]+","Comments":""},{"Metabolite":"TG (56:6) B","Identifier":"10.32_924.80","Batch m/z":"924.8015","Batch RT":"10.47","InChi key":"ZTNDRFCABXFVMY-WJTCTALZSA-N","Adducts":"[M+NH4]+","Comments":""},{"Metabolite":"TG (56:6) C","Identifier":"10.32_929.76 _10.32_924.80","Batch m/z":"929.7569 _924.8015","Batch RT":"10.47","InChi key":"ZTNDRFCABXFVMY-WJTCTALZSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (56:7) A","Identifier":"9.96_927.74","Batch m/z":"927.7412","Batch RT":"10.06","InChi key":"DODZUDCYRVWEOJ-GKZBLMSTSA-N","Adducts":"[M+Na]+","Comments":"possible (16:0/18:1/20:5)"},{"Metabolite":"TG (56:7) B","Identifier":"9.96_922.79","Batch m/z":"922.7858","Batch RT":"10.06","InChi key":"DODZUDCYRVWEOJ-GKZBLMSTSA-N","Adducts":"[M+NH4]+","Comments":"possible (16:0/18:1/20:5)"},{"Metabolite":"TG (56:7) C","Identifier":"9.96_927.74 _9.96_922.79","Batch m/z":"927.7412 _922.7858","Batch RT":"10.06","InChi key":"DODZUDCYRVWEOJ-GKZBLMSTSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":"possible (16:0/18:1/20:5)"},{"Metabolite":"TG (56:8) A","Identifier":"9.76_925.73","Batch m/z":"925.7256","Batch RT":"9.88","InChi key":"UBGUHMDKBGQUND-VPFWBQFRSA-N","Adducts":"[M+Na]+","Comments":""},{"Metabolite":"TG (56:8) B","Identifier":"9.76_920.77","Batch m/z":"920.7702","Batch RT":"9.88","InChi key":"UBGUHMDKBGQUND-VPFWBQFRSA-N","Adducts":"[M+NH4]+","Comments":""},{"Metabolite":"TG (56:8) C","Identifier":"9.76_925.73 _9.76_920.77","Batch m/z":"925.7256 _920.7702","Batch RT":"9.88","InChi key":"UBGUHMDKBGQUND-VPFWBQFRSA-N","Adducts":"[M+Na]+ _[M+NH4]+","Comments":""},{"Metabolite":"TG (58:1)","Identifier":"11.99_967.87 _11.99_962.91","Batch m/z":"967.8664 _962.911","Batch 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#002","Identifier":"4.55_719.57","Batch m/z":"719.5698","Batch RT":"4.554","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #004","Identifier":"5.42_780.61","Batch m/z":"780.6115","Batch RT":"5.416","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #006","Identifier":"10.17_896.79","Batch m/z":"896.7869","Batch RT":"10.1","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #015","Identifier":"3.44_279.16","Batch m/z":"279.1618","Batch RT":"3.443","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #017","Identifier":"10.39_549.49","Batch m/z":"549.4854","Batch RT":"10.408","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #022","Identifier":"6.39_615.49","Batch m/z":"615.4894","Batch RT":"6.345","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #025","Identifier":"9.62_970.79","Batch m/z":"970.7872","Batch RT":"9.72","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #027","Identifier":"3.44_391.29","Batch m/z":"391.2899","Batch RT":"3.443","InChi key":"","Adducts":"","Comments":"Coeluts with 413.2777"},{"Metabolite":"CSH_posESI #033","Identifier":"4.63_872.84","Batch m/z":"872.5383","Batch RT":"4.637","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #034","Identifier":"4.76_896.54","Batch m/z":"896.5397","Batch RT":"4.778","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #036","Identifier":"4.85_858.60","Batch m/z":"858.6013","Batch RT":"4.853","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #037","Identifier":"5.57_858.60","Batch m/z":"858.5981","Batch RT":"5.7","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #040","Identifier":"5.03_865.53","Batch m/z":"865.5291","Batch RT":"5.2","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #041","Identifier":"5.22_430.38","Batch m/z":"430.38","Batch RT":"5.226","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #042","Identifier":"5.56_900.57","Batch m/z":"900.5696","Batch RT":"5.566","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #056","Identifier":"8.25_694.68","Batch m/z":"694.6813","Batch RT":"8.45","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #057","Identifier":"8.90_738.66","Batch m/z":"738.6602","Batch RT":"8.94","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #058","Identifier":"10.31_951.81","Batch m/z":"951.814","Batch RT":"10.5","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #061","Identifier":"5.22_748.54","Batch m/z":"748.5394","Batch RT":"5.3","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #062","Identifier":"5.52_1542.18","Batch m/z":"1542.1775","Batch RT":"5.65","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #079","Identifier":"11.55_959.88","Batch m/z":"959.8784","Batch RT":"11.75","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #081","Identifier":"11.17_951.78","Batch m/z":"951.7777","Batch RT":"11.35","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #091","Identifier":"6.97_902.70","Batch m/z":"902.7003","Batch RT":"7.15","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #098","Identifier":"9.50_813.64","Batch m/z":"813.6401","Batch RT":"9.7","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #103","Identifier":"4.86_766.57","Batch m/z":"766.5705","Batch RT":"4.98","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #104","Identifier":"8.97_764.68","Batch m/z":"764.6747","Batch RT":"9.2","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #106","Identifier":"5.26_790.58","Batch m/z":"790.5745","Batch RT":"5.445","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #109","Identifier":"10.88_929.83","Batch m/z":"929.8313","Batch RT":"11","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #117","Identifier":"10.66_915.81","Batch m/z":"915.8137","Batch RT":"10.67","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #121","Identifier":"11.55_933.86","Batch m/z":"933.8636","Batch RT":"11.578","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #124","Identifier":"5.19_864.53","Batch m/z":"864.5277","Batch RT":"5.135","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #125","Identifier":"9.62_865.67","Batch m/z":"865.6721","Batch RT":"9.75","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #130","Identifier":"6.67_903.66","Batch m/z":"903.6564","Batch RT":"6.694","InChi key":"","Adducts":"","Comments":""},{"Metabolite":"CSH_posESI #134","Identifier":"10.45_895.72","Batch m/z":"895.7222","Batch 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}

}