{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000331","ANALYSIS_ID":"AN000529","VERSION":"1","CREATED_ON":"January 15, 2016, 12:53 pm"},

"PROJECT":{"PROJECT_TITLE":"Effects of Zinc on GI tract metabolites","PROJECT_SUMMARY":"This experiment tested the affects of different diets on mice esophagus and prostate metabolites. The diets ranged from zinc sufficient to zinc deficient and a third group that included zinc deficient mice that were put back on zinc sufficient diets.","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":"Effects of Zinc on GI tract metabolites (Part 2: Prostate)","STUDY_SUMMARY":"This experiment tested the affects of different diets on mice prostate metabolites. The diets ranged from zinc sufficient to zinc deficient and a third group that included zinc deficient mice that were put back on zinc sufficient diets.","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":"48"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Mus musculus"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"P49",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P50",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P51",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P52",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P53",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P54",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P55",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P56",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P57",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P58",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P59",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P60",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P61",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P62",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P63",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P64",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P65",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P66",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P67",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P68",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P69",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P70",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P71",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P72",
"Factors":{"Treatment":"Zn-sufficient"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"At sacrifice, the genital urinary tract of male rats, comprising the bladder, urethra, seminal vesicles, and the prostate is excised, and microdissected under a dissecting microscope. The lateral prostate was removed, snapfrozen in liquid nitrogen, and stored at –80 °C.","COLLECTION_PROTOCOL_FILENAME":"StudyDesign-LouiseFong-102314.pdf","SAMPLE_TYPE":"Tissue"},

"TREATMENT":{"TREATMENT_SUMMARY":"Three dietary Zn modulated groups: Zn deficient, Zn replenished,and control Zn sufficient Male weanling rats were fed a Zn deficient diet ad libitum (n = 16) or pairfed a control Zn sufficient diet (n = 8). After 6 weeks Zn deficient rats evidenced increased cell proliferation in the esophagus. Eight Zn deficient rats were switched immediately to the Zn sufficient diet to form the Zn replenished group. At 72 hours after replenishment, all animals (Zn deficient, Zn replenished, and Zn sufficient;n = 8/group) were killed. Note: Zn sufficient is the control group for each tissue (plasma, esophagus, or prostate)","TREATMENT_PROTOCOL_FILENAME":"StudyDesign-LouiseFong-102314.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"1. Weigh 50 mg tissue sample in to a 25 ml conical polypropylene centrifuge tube. 2. Add 2.5mL extraction solvent to the tissue sample and homogenize for 45 seconds ensuring that sample resembles a powder. In between samples, clean the homogenizer in solutions of methanol, acetone, water, and the extraction solvent. 3. Centrifuge the samples at 2500 rpm. for 5 minutes. Aliquot 2 X 500µl supernatant, one for analysis and one for a backup sample. Store backup aliquot in the -20°C freezer. 4. Evaporate one 500µl aliquot of the sample in the Labconco Centrivap cold trap concentrator to complete dryness 5. The dried aliquot is then re-suspended with 500l 50% acetonitrile (degassed as given) 6. Centrifuge for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 7. Remove supernatant to a new Eppendorff tube. 8. Evaporate the supernatant to dryness in the the Labconco Centrivap cold trap concentrator. 9. Submit to derivatization.","SAMPLEPREP_PROTOCOL_FILENAME":"SOP Extraction of Mammalian Tissue Samples.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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(58:3)","P49":"12320","P50":"7496","P51":"26327","P52":"7677","P53":"19241","P54":"5631","P55":"4998","P56":"26594","P57":"4806","P58":"11231","P59":"7604","P60":"25675","P61":"11598","P62":"5232","P63":"13131","P64":"13475","P65":"37021","P66":"22816","P67":"6597","P68":"37220","P69":"9835","P70":"10065","P71":"23047","P72":"18637"},{"Metabolite":"TG (58:4)","P49":"10232","P50":"3875","P51":"12296","P52":"3682","P53":"12735","P54":"1166","P55":"1964","P56":"13903","P57":"1788","P58":"4134","P59":"3336","P60":"15907","P61":"3742","P62":"2259","P63":"7410","P64":"6098","P65":"23113","P66":"12326","P67":"1644","P68":"18703","P69":"2571","P70":"3835","P71":"18069","P72":"6653"},{"Metabolite":"TG (58:6)","P49":"9737","P50":"4509","P51":"4547","P52":"6138","P53":"5973","P54":"1087","P55":"3819","P56":"6806","P57":"2679","P58":"5524","P59":"6474","P60":"13136","P61":"6053","P62":"5691","P63":"16260","P64":"5480","P65":"23171","P66":"17756","P67":"3934","P68":"7465","P69":"4621","P70":"5685","P71":"29106","P72":"5773"},{"Metabolite":"TG (58:8)","P49":"17827","P50":"4679","P51":"8780","P52":"3784","P53":"9208","P54":"1226","P55":"2771","P56":"11480","P57":"2018","P58":"2103","P59":"3415","P60":"7957","P61":"3666","P62":"3852","P63":"16254","P64":"3270","P65":"20611","P66":"14190","P67":"1480","P68":"7886","P69":"1601","P70":"3917","P71":"33029","P72":"2169"},{"Metabolite":"TG (58:9)","P49":"5144","P50":"1408","P51":"3195","P52":"1587","P53":"2605","P54":"682","P55":"1544","P56":"3357","P57":"1290","P58":"1736","P59":"2790","P60":"4122","P61":"1905","P62":"1906","P63":"5779","P64":"1632","P65":"5659","P66":"4233","P67":"1049","P68":"4535","P69":"855","P70":"1696","P71":"7914","P72":"699"},{"Metabolite":"TG (60:2)","P49":"20401","P50":"11201","P51":"41162","P52":"5503","P53":"24673","P54":"4410","P55":"4461","P56":"30827","P57":"3754","P58":"6342","P59":"5464","P60":"17049","P61":"7805","P62":"4546","P63":"12506","P64":"3012","P65":"53116","P66":"20106","P67":"6837","P68":"45185","P69":"9039","P70":"9920","P71":"35457","P72":"14510"}],

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key":"IMXSFYNMSOULQS-BEDFLICRSA-N","Comments":""},{"Metabolite":"Ceramide (d18:1/23:0)","Identifier":"7.94_636.63 _7.94_618.62 _7.94_658.61","Batch m/z":"636.6289 _618.6184 _658.6109","Batch RT":"8.129","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","InChi key":"NAJHAHQNQCNWOP-PUYNVXOJSA-N","Comments":""},{"Metabolite":"Ceramide (d40:1)","Identifier":"7.62_622.61 _7.62_604.60 _7.62_644.59","Batch m/z":"622.6133604.6027644.5952","Batch RT":"7.813","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","InChi key":"KEPQASGDXIEOIL-GLQCRSEXSA-N","Comments":""},{"Metabolite":"Ceramide (d42:1)","Identifier":"8.26_650.65 _8.26_632.63 _8.26_672.63","Batch m/z":"650.644 _6632.634 _672.6265","Batch RT":"8.435","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","InChi key":"ZJVVOYPTFQEGPH-AUTSUKAISA-N","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":"7.781","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","InChi key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","Comments":""},{"Metabolite":"Cholesterol","Identifier":"4.87_369.35","Batch m/z":"369.3516","Batch RT":"4.977","Adducts":"[M-H2O+H]+","InChi key":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","Comments":""},{"Metabolite":"DG (32:1)","Identifier":"6.23_589.48 _6.23_584.52","Batch m/z":"589.4812 _584.5246","Batch RT":"6.224","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"XEQQGHISHUGMIP-ASUORMEESA-N","Comments":""},{"Metabolite":"DG (34:1)","Identifier":"6.85_617.51 _6.85_612.56","Batch m/z":"617.5116 _612.5562","Batch RT":"7.058","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YEJYLHKQOBOSCP-OZKTZCCCSA-N","Comments":"noMSMS"},{"Metabolite":"DG (34:2)","Identifier":"6.36_615.50 _6.36_610.54","Batch m/z":"615.4965 _610.5411","Batch RT":"6.355","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"SVXWJFFKLMLOHO-YAIZGCQRSA-N","Comments":""},{"Metabolite":"DG (34:3)","Identifier":"5.78_608.52","Batch m/z":"608.5246","Batch RT":"5.766","Adducts":"[M+NH4]+","InChi key":"BHGPPCIWDXQOMA-IXDOJJAKSA-N","Comments":""},{"Metabolite":"DG (36:1)","Identifier":"7.56_640.59","Batch m/z":"640.588","Batch RT":"7.55","Adducts":"[M+NH4]+","InChi key":"SAEPUUXWQQNLGN-LVVMQYBKSA-N","Comments":""},{"Metabolite":"DG (36:2)","Identifier":"6.93_643.53 _6.93_638.57","Batch m/z":"643.5272 _638.5718","Batch RT":"7.116","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"AFSHUZFNMVJNKX-LLWMBOQKSA-N","Comments":"noMSMS"},{"Metabolite":"DG (36:3)","Identifier":"6.40_641.51 _6.40_636.56","Batch m/z":"641.5115 _636.5562","Batch RT":"6.586","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"BLZVZPYMHLXLHG-JOBMVARSSA-N","Comments":"noMSMS"},{"Metabolite":"DG (36:4)","Identifier":"5.91_639.50 _5.91_634.54","Batch m/z":"639.496 _634.5404","Batch RT":"5.895","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"MQGBAQLIFKSMEM-ZHARMHCNSA-N","Comments":""},{"Metabolite":"DG (38:3)","Identifier":"7.06_669.57 _7.06_664.59","Batch m/z":"669.5653 _664.588","Batch RT":"7.052","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"ADXAWIIUCSQOAS-SMJOZILHSA-N","Comments":""},{"Metabolite":"DG (38:5)","Identifier":"6.25_665.51 _6.25_660.56","Batch m/z":"665.5116 _660.5562","Batch RT":"6.516","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"GRGDLDNREYVILP-CNWVQWJYSA-N","Comments":"noMSMS"},{"Metabolite":"DG (38:6) A","Identifier":"5.71_663.50 _5.71_658.54","Batch m/z":"663.4959658.5405","Batch RT":"6.016","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YDVDXUYJFQLPEG-CTHJWPIASA-N","Comments":"noMSMS"},{"Metabolite":"DG (38:6) B","Identifier":"6.02_663.49 _6.02_658.54","Batch m/z":"663.4935 _658.5404","Batch RT":"6.015","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"BXVYQJJBMVVALQ-VVSMSMGFSA-N","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":"7.316","Adducts":"[M+H]+ _[M+H-H2O]+ _[M+Na]+","InChi key":"QMYGQSYNQBLKGY-YAEABVQUSA-N","Comments":""},{"Metabolite":"GlcCer (d42:1)","Identifier":"7.63_812.70 _7.63_794.69 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m/z":"524.3708","Batch RT":"2.344","Adducts":"[M+H]+","InChi key":"IHNKQIMGVNPMTC-RUZDIDTESA-N","Comments":""},{"Metabolite":"LPC (18:2)","Identifier":"1.23_520.34","Batch m/z":"520.3395","Batch RT":"1.368","Adducts":"[M+H]+","InChi key":"SPJFYYJXNPEZDW-FTJOPAKQSA-N","Comments":""},{"Metabolite":"LPC (20:0)","Identifier":"3.05_552.40","Batch m/z":"552.4021","Batch RT":"3.158","Adducts":"[M+H]+","InChi key":"UATOAILWGVYRQS-HHHXNRCGSA-N","Comments":""},{"Metabolite":"LPC (20:1)","Identifier":"2.37_550.39","Batch m/z":"550.3864","Batch RT":"2.494","Adducts":"[M+H]+","InChi key":"GJTDRNFWIDPARY-GTPZACKGSA-N","Comments":""},{"Metabolite":"LPC (20:4)","Identifier":"1.20_544.34","Batch m/z":"544.3403","Batch RT":"1.33","Adducts":"[M+H]+","InChi key":"GOMVPVRDBLLHQC-VEJNOCSESA-N","Comments":""},{"Metabolite":"LPC (o-16:0)","Identifier":"1.75_482.36","Batch m/z":"482.3606","Batch RT":"1.782","Adducts":"[M+H]+","InChi key":"VLBPIWYTPAXCFJ-DEOSSOPVSA-N","Comments":""},{"Metabolite":"LPC (p-16:0) or LPC (o-16:1)","Identifier":"1.68_480.35","Batch m/z":"480.3448","Batch RT":"1.764","Adducts":"[M+H]+","InChi key":"","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":"1.953","Adducts":"[M+H]+","InChi key":"","Comments":"either pPC 18:0 or oPC 18:1 the difference is where the double bond is located"},{"Metabolite":"PC (16:0/9:0(CHO))","Identifier":"2.38_650.44","Batch m/z":"650.4391","Batch RT":"2.494","Adducts":"[M+H]+","InChi key":"PPTNNIINSOQWCE-WJOKGBTCSA-N","Comments":""},{"Metabolite":"PC (28:0)","Identifier":"4.22_678.51","Batch m/z":"678.5065","Batch RT":"4.338","Adducts":"[M+H]+","InChi key":"CITHEXJVPOWHKC-UUWRZZSWSA-N","Comments":""},{"Metabolite":"PC (30:0)","Identifier":"4.79_706.54","Batch m/z":"706.5378","Batch RT":"4.927","Adducts":"[M+H]+","InChi key":"RFVFQQWKPSOBED-PSXMRANNSA-N","Comments":""},{"Metabolite":"PC (30:1)","Identifier":"4.33_704.52","Batch m/z":"704.5225","Batch RT":"4.421","Adducts":"[M+H]+","InChi key":"ANKCYRKQDLQXGL-MRDDHZETSA-N","Comments":""},{"Metabolite":"PC (31:0)","Identifier":"5.12_720.56","Batch m/z":"720.5538","Batch RT":"5.366","Adducts":"[M+H]+","InChi key":"NPGWXTIWUUFYAB-DIPNUNPCSA-N","Comments":""},{"Metabolite":"PC (32:0)","Identifier":"5.40_734.57","Batch m/z":"734.5691","Batch RT":"5.559","Adducts":"[M+H]+","InChi key":"KILNVBDSWZSGLL-KXQOOQHDSA-N","Comments":""},{"Metabolite":"PC (32:1)","Identifier":"4.86_732.55","Batch m/z":"732.5535","Batch RT":"4.994","Adducts":"[M+H]+","InChi key":"QIBZFHLFHCIUOT-NPBIGWJUSA-N","Comments":""},{"Metabolite":"PC (32:2)","Identifier":"4.43_730.54","Batch m/z":"730.5378","Batch RT":"4.537","Adducts":"[M+H]+","InChi key":"GPWHCUUIQMGELX-VHQDNGOZSA-N","Comments":""},{"Metabolite":"PC (32:3)","Identifier":"4.79_728.52","Batch m/z":"728.5222","Batch RT":"4.927","Adducts":"[M+H]+","InChi key":"UXEFXNOSLOCOLX-ZCHSEWAGSA-N","Comments":"Possible M+Na of PC 30:0"},{"Metabolite":"PC (33:0)","Identifier":"5.63_748.59","Batch m/z":"748.5851","Batch RT":"5.774","Adducts":"[M+H]+","InChi key":"FHENRYRLCPXONH-LDLOPFEMSA-N","Comments":"2 conformations"},{"Metabolite":"PC (33:1)","Identifier":"5.16_746.57","Batch m/z":"746.57","Batch RT":"5.319","Adducts":"[M+H]+","InChi key":"OFRWLQSOUIZELQ-VEAYGOGPSA-N","Comments":""},{"Metabolite":"PC (33:2)","Identifier":"4.70_744.55","Batch m/z":"744.5541","Batch RT":"4.82","Adducts":"[M+H]+","InChi key":"SBNDHGBVMZMSNL-UESLNCBNSA-N","Comments":""},{"Metabolite":"PC (34:0)","Identifier":"6.05_762.60","Batch m/z":"762.6004","Batch RT":"6.238","Adducts":"[M+H]+","InChi key":"PZNPLUBHRSSFHT-RRHRGVEJSA-N","Comments":""},{"Metabolite":"PC (34:1)","Identifier":"5.52_760.59","Batch m/z":"760.5904","Batch RT":"5.633","Adducts":"[M+H]+","InChi key":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","Comments":""},{"Metabolite":"PC (34:2)","Identifier":"5.04_758.58 _4.98_780.55","Batch m/z":"758.5751 _780.5535","Batch RT":"5.143","Adducts":"[M+H]+ _[M+Na]+","InChi key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Comments":""},{"Metabolite":"PC (34:3)","Identifier":"4.60_756.56","Batch m/z":"756.5514","Batch RT":"4.67","Adducts":"[M+H]+","InChi key":"VKVSSDKCKXJFIM-AFYHZPHLSA-N","Comments":"3 conformations co-eluteing"},{"Metabolite":"PC (34:4)","Identifier":"4.37_754.54","Batch m/z":"754.5381","Batch RT":"4.454","Adducts":"[M+H]+","InChi key":"YWDDIWXKFJEMKF-JTZVLWBESA-N","Comments":""},{"Metabolite":"PC (35:1)","Identifier":"5.80_774.61","Batch m/z":"774.6007","Batch RT":"5.94","Adducts":"[M+H]+","InChi key":"MFHIZGSSDZJFKD-IYEJTHTFSA-N","Comments":"2 conformations"},{"Metabolite":"PC (35:2)","Identifier":"5.22_772.59","Batch m/z":"772.5854","Batch RT":"5.434","Adducts":"[M+H]+","InChi key":"MJWAVUYQCBFFHQ-WESJWMGVSA-N","Comments":"(2 conformations) noMSMS"},{"Metabolite":"PC (35:3)","Identifier":"4.86_770.57","Batch m/z":"770.5694","Batch RT":"4.977","Adducts":"[M+H]+","InChi key":"AYXGHIQPMDYMJC-AHMBLZLYSA-N","Comments":""},{"Metabolite":"PC (35:4)","Identifier":"4.63_768.55","Batch m/z":"768.5538","Batch RT":"4.736","Adducts":"[M+H]+","InChi key":"OROZWUJCDDCYAU-IPUAOQJZSA-N","Comments":""},{"Metabolite":"PC (36:1)","Identifier":"6.13_788.62","Batch m/z":"788.6161","Batch RT":"6.312","Adducts":"[M+H]+","InChi key":"ATHVAWFAEPLPPQ-VRDBWYNSSA-N","Comments":""},{"Metabolite":"PC (36:2)","Identifier":"5.64_786.60","Batch m/z":"786.6004","Batch RT":"5.783","Adducts":"[M+H]+","InChi key":"SNKAWJBJQDLSFF-NVKMUCNASA-N","Comments":""},{"Metabolite":"PC (36:3) A","Identifier":"5.07_784.59","Batch m/z":"784.5848","Batch RT":"5.134","Adducts":"[M+H]+","InChi key":"BXRLDROZWDUSGM-ZRYFCQOPSA-N","Comments":""},{"Metabolite":"PC (36:3) B","Identifier":"5.16_784.59","Batch m/z":"784.5848","Batch RT":"5.384","Adducts":"[M+H]+","InChi key":"WZCLAXMADUBPSG-RIXBAXMTSA-","Comments":""},{"Metabolite":"PC (36:4) A","Identifier":"4.64_782.57","Batch m/z":"782.5694","Batch RT":"4.736","Adducts":"[M+H]+","InChi key":"NKQPOVROGSWLTO-NVPMBMBWSA-N","Comments":""},{"Metabolite":"PC (36:4) B","Identifier":"4.91_782.57","Batch m/z":"782.5721","Batch RT":"5.043","Adducts":"[M+H]+","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Comments":""},{"Metabolite":"PC (36:4) C","Identifier":"5.48_782.57","Batch m/z":"782.5691","Batch RT":"5.625","Adducts":"[M+H]+","InChi key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Comments":""},{"Metabolite":"PC (36:5) B","Identifier":"4.54_780.56","Batch m/z":"780.5538","Batch RT":"4.719","Adducts":"[M+H]+","InChi key":"SUZYROYNFNQALJ-MHEIZRSESA-N","Comments":""},{"Metabolite":"PC (36:6)","Identifier":"4.22_778.54","Batch m/z":"778.5378","Batch RT":"4.399","Adducts":"[M+H]+","InChi key":"SPWBDEZMKCRQSX-NGPPOSSDSA-N","Comments":""},{"Metabolite":"PC (37:2)","Identifier":"5.92_800.62","Batch m/z":"800.6161","Batch RT":"6.138","Adducts":"[M+H]+","InChi 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RT":"5.834","Adducts":"[M+H]+","InChi key":"PSVRFUPOQYJOOZ-QNPWAGBNSA-N","Comments":""},{"Metabolite":"PC (38:4) B","Identifier":"6.12_810.60","Batch m/z":"810.6004","Batch RT":"6.312","Adducts":"[M+H]+","InChi key":"DNYKSJQVBCVGOF-LCKGXUDJSA-N","Comments":""},{"Metabolite":"PC (38:5) A","Identifier":"4.97_808.58","Batch m/z":"808.5848","Batch RT":"5.116","Adducts":"[M+H]+","InChi key":"SUACBSWYGWBPFC-GPUJSUHJSA-N","Comments":""},{"Metabolite":"PC (38:5) B","Identifier":"5.14_808.59","Batch m/z":"808.5848","Batch RT":"5.302","Adducts":"[M+H]+","InChi key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Comments":""},{"Metabolite":"PC (38:6) A","Identifier":"4.76_806.57","Batch m/z":"806.5691","Batch RT":"4.894","Adducts":"[M+H]+","InChi key":"PLZBTDKJYHXIEW-DZUXOTHRSA-N","Comments":""},{"Metabolite":"PC (38:7)","Identifier":"4.20_804.55","Batch m/z":"804.5538","Batch RT":"4.413","Adducts":"[M+H]+","InChi key":"BNNUJTATKJXKJP-XCDHYEIISA-N","Comments":""},{"Metabolite":"PC (39:6)","Identifier":"4.99_820.59","Batch m/z":"820.5851","Batch RT":"5.216","Adducts":"[M+H]+","InChi key":"QMCWOGICYCFNBF-BWHZRABLSA-N","Comments":"2 conformations"},{"Metabolite":"PC (40:4)","Identifier":"5.98_838.63","Batch m/z":"838.632","Batch RT":"6.266","Adducts":"[M+H]+","InChi key":"FHUAYOMRHXZKHT-JUGJLYODSA-N","Comments":""},{"Metabolite":"PC (40:5) A","Identifier":"5.57_8.36.61","Batch m/z":"836.6164","Batch RT":"5.784","Adducts":"[M+H]+","InChi key":"IJTJDJOOHZVSAC-NDRUHXFFSA-N","Comments":""},{"Metabolite":"PC (40:5) B","Identifier":"5.80_836.61","Batch m/z":"836.6164","Batch RT":"6.034","Adducts":"[M+H]+","InChi key":"SFESOYFQZQJCOY-FXYWPAEZSA-N","Comments":""},{"Metabolite":"PC (40:6) A","Identifier":"5.04_834.60","Batch m/z":"834.6007","Batch RT":"5.267","Adducts":"[M+H]+","InChi key":"KZSXWBSDQDXESU-PPEVQBTRSA-N","Comments":""},{"Metabolite":"PC (40:6) B","Identifier":"5.36_856.58","Batch m/z":"834.6007","Batch RT":"5.584","Adducts":"[M+H]+","InChi 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(p-36:4) or PE (o-36:5)","Identifier":"5.36_724.53","Batch m/z":"724.5284","Batch RT":"5.51","Adducts":"[M+H]+","InChi key":"","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":"6.196","Adducts":"[M+H]+","InChi key":"","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":"5.654","Adducts":"[M+H]+","InChi key":"","Comments":"pPE (38:5) or oPC (38:6)"},{"Metabolite":"PE (p-40:5) or PE (o-40:6)","Identifier":"6.03_778.57","Batch m/z":"778.574","Batch RT":"6.296","Adducts":"[M+H]+","InChi key":"","Comments":"pPE (40:5) or oPC (40:6)"},{"Metabolite":"SM (d32:1)","Identifier":"4.13_675.54","Batch m/z":"675.5439","Batch RT":"4.247","Adducts":"[M+H]+","InChi key":"KYICBZWZQPCUMO-PSALXKTOSA-N","Comments":""},{"Metabolite":"SM (d33:1)","Identifier":"4.42_689.56","Batch m/z":"689.5592","Batch 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(d36:2)","Identifier":"4.82_729.59","Batch m/z":"729.5917","Batch RT":"4.953","Adducts":"[M+H]+","InChi key":"NBEADXWAAWCCDG-QDDWGVBQSA-N","Comments":""},{"Metabolite":"SM (d37:1)","Identifier":"5.72_745.62","Batch m/z":"745.6218","Batch RT":"5.934","Adducts":"[M+H]+","InChi key":"HAFQHLHNPJDAGB-MAJDXUCPSA-N","Comments":""},{"Metabolite":"SM (d38:0)","Identifier":"6.29_761.65","Batch m/z":"761.6531","Batch RT":"6.546","Adducts":"[M+H]+","InChi key":"UGRZESKDAPEULH-ACEXITHZSA-N","Comments":""},{"Metabolite":"SM (d38:1)","Identifier":"6.02_759.64","Batch m/z":"759.6387","Batch RT":"6.221","Adducts":"[M+H]+","InChi key":"AADLTHQNYQJHQV-SVLGDMRNSA-N","Comments":""},{"Metabolite":"SM (d38:2)","Identifier":"5.46_757.62","Batch m/z":"757.6213","Batch RT":"5.609","Adducts":"[M+H]+","InChi key":"MDRFMTLYKHBJTF-NQYLGBTJSA-N","Comments":""},{"Metabolite":"SM (d39:1)","Identifier":"6.37_773.65","Batch m/z":"773.6527","Batch RT":"6.561","Adducts":"[M+H]+","InChi 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key":"PMWOTNASJLOLJE-BNQAGZCGSA-N","Comments":""},{"Metabolite":"TG (42:2)","Identifier":"8.45_741.60 _8.45_736.64","Batch m/z":"741.6001 _736.6446","Batch RT":"8.431","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"IDWYMMYRNPSLDA-NNBKTNTFSA-N","Comments":""},{"Metabolite":"TG (44:1)","Identifier":"9.43_771.65 _9.43_766.69","Batch m/z":"771.6473 _766.6919","Batch RT":"9.521","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"OUKDNADVOQVFAR-NBTXLFQMSA-N","Comments":""},{"Metabolite":"TG (44:2)","Identifier":"9.02_769.63 _9.01_764.67","Batch m/z":"769.6316 _764.6762","Batch RT":"8.993","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"LJXSUVSRRMQRRA-WHTYERKGSA-N","Comments":""},{"Metabolite":"TG (46:0)","Identifier":"10.36_796.74","Batch m/z":"796.7389","Batch RT":"10.449","Adducts":"[M+NH4]+","InChi key":"JWVXCFSNEOMSHH-UHFFFAOYSA-N","Comments":""},{"Metabolite":"TG (46:1)","Identifier":"9.93_799.68 _9.93_794.72","Batch m/z":"799.6786 _794.7232","Batch RT":"10.01","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RSDIQTNCDWUNDP-VHXPQNKSSA-N","Comments":""},{"Metabolite":"TG (46:2)","Identifier":"9.50_797.66 _9.50_792.71","Batch m/z":"797.663 _792.7076","Batch RT":"9.578","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"XUEMVUXNOCIHLG-MOFPORNTSA-N","Comments":""},{"Metabolite":"TG (46:3)","Identifier":"9.00_795.65 _9.00_790.69","Batch m/z":"795.6473 _790.6899","Batch RT":"9.131","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YCZHBUHPOJGNKX-YLZDBGKXSA-N","Comments":""},{"Metabolite":"TG (48:0)","Identifier":"10.81_829.73 _10.81_824.77","Batch m/z":"829.7256 _824.7702","Batch RT":"11.016","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"PVNIQBQSYATKKL-UHFFFAOYSA-N","Comments":""},{"Metabolite":"TG (48:1)","Identifier":"10.38_827.71 _10.38_822.75","Batch m/z":"827.7099 _822.7545","Batch RT":"10.466","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"FEKLSEFRUGWUOS-DLOIZKPKSA-N","Comments":""},{"Metabolite":"TG (48:2)","Identifier":"9.98_825.69 _9.98_820.74","Batch m/z":"825.6943 _820.7389","Batch RT":"10.059","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RUOVJPPUXXFZPC-YZEIBMOJSA-N","Comments":""},{"Metabolite":"TG (48:3)","Identifier":"9.53_823.68 _9.53_818.72","Batch m/z":"823.6789 _818.7232","Batch RT":"9.612","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"SKGWNZXOCSYJQL-BUTYCLJRSA-N","Comments":""},{"Metabolite":"TG (49:0)","Identifier":"10.96_843.74 _10.96_838.79","Batch m/z":"843.7412 _838.7858","Batch RT":"11.092","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"TTWJTJMWHOYBPQ-ANFMRNGASA-N","Comments":""},{"Metabolite":"TG (49:1)","Identifier":"10.59_841.73 _10.59_836.77","Batch m/z":"841.7256 _836.7702","Batch RT":"10.665","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"VYYGQDOPVVYUKW-UKFBYESTSA-N","Comments":""},{"Metabolite":"TG (49:2)","Identifier":"10.18_839.71 _10.18_834.76","Batch m/z":"839.7118 _834.7545","Batch RT":"10.242","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"QZYSUBAQYSVFNX-PSMULLBHSA-N","Comments":""},{"Metabolite":"TG (49:3)","Identifier":"9.80_837.69 _9.79_832.74","Batch m/z":"837.6943 _832.7389","Batch RT":"9.86","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"DIGMYZZFQSIQBD-PNLKURBTSA-N","Comments":""},{"Metabolite":"TG (50:0)","Identifier":"11.20_857.76 _11.20_852.80","Batch m/z":"857.7569 _852.8015","Batch RT":"11.278","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"MARPCPMDFOPPJX-UHFFFAOYSA-N","Comments":""},{"Metabolite":"TG (50:1)","Identifier":"10.80_855.7 _410.80_850.79","Batch m/z":"855.7412 _850.7858","Batch RT":"10.888","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YHMDGPZOSGBQRH-YYSBDVFPSA-N","Comments":""},{"Metabolite":"TG (50:2)","Identifier":"10.41_853.73 _10.41_848.77","Batch m/z":"853.7256 _848.7702","Batch RT":"10.49","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"QEZWFCZNHWUARW-XQCAQTCHSA-N","Comments":""},{"Metabolite":"TG (50:3)","Identifier":"10.01_851.71 _10.01_846.76","Batch m/z":"851.7099 _846.7545","Batch RT":"10.084","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"UFHNZOACKFBCOM-YXKNDSBASA-N","Comments":""},{"Metabolite":"TG (50:4)","Identifier":"9.61_849.69 _9.61_844.74","Batch m/z":"849.6943 _844.7389","Batch RT":"9.695","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"PVMBAGXWHHZKFP-JMPJWMFJSA-N","Comments":""},{"Metabolite":"TG (50:5)","Identifier":"9.21_847.68 _9.21_842.72","Batch m/z":"847.6786 _842.7232","Batch RT":"9.306","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"AFTBPUXZTDLRSP-UDQIKIEDSA-N","Comments":""},{"Metabolite":"TG (51:1)","Identifier":"10.93_869.76 _10.93_864.80","Batch m/z":"869.7569 _864.8015","Batch RT":"11.022","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"OZAXLAGNPZMZAD-BOEMPQCLSA-N","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":"10.69","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"NSNSZGBCOIKUBU-SZOKBDNISA-N","Comments":""},{"Metabolite":"TG (51:3)","Identifier":"10.23_865.73 _10.23_860.77","Batch m/z":"865.7256 _860.7702","Batch RT":"10.316","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"ISSGPXMQOMAFMJ-DMGKHJLRSA-N","Comments":""},{"Metabolite":"TG (51:4)","Identifier":"9.85_863.71 _9.85_858.75","Batch m/z":"863.7099 _858.753","Batch RT":"9.943","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"IIRQXNVLAXQEKB-KBEZCZBDSA-N","Comments":""},{"Metabolite":"TG (52:0)","Identifier":"11.56_885.79 _11.56_880.83","Batch m/z":"885.7882 _880.8328","Batch RT":"11.687","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"SDNYRTVJOFMYIW-OIVUAWODSA-N","Comments":""},{"Metabolite":"TG (52:1)","Identifier":"11.20_883.77 _11.20_878.82","Batch m/z":"883.7725 _878.8171","Batch RT":"11.286","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"NPCZZYKITFKRQZ-RFBIWTDZSA-N","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":"10.897","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"TXMWKTABZBAJCW-QLHBUVOUSA-N","Comments":""},{"Metabolite":"TG (52:3)","Identifier":"10.46_879.74 _10.46_874.79","Batch m/z":"879.7412 _874.7858","Batch RT":"10.54","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"DQXQIWIQYYEGLG-MMWLGPPDSA-N","Comments":""},{"Metabolite":"TG (52:4)","Identifier":"10.09_877.73 _10.09_872.77","Batch m/z":"877.7256 _872.7702","Batch RT":"10.167","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"WHSWXEYWNPTUPW-HNJDVRDNSA-N","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":"9.794","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"CQZAAIKPSLHIBC-KDJOUNIJSA-N","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":"9.416","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"SSOSFUDNINFYLJ-KIYGNKBKSA-N","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":"11.516","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"WWJIBIGWKGFVAQ-JNSYTQKUSA-N","Comments":""},{"Metabolite":"TG (53:2)","Identifier":"11.00_895.77 _11.00_890.82","Batch m/z":"895.7725 _890.8171","Batch RT":"11.079","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RSINITWKVQRWSZ-RFVLVDBCSA-N","Comments":""},{"Metabolite":"TG (53:3)","Identifier":"10.64_893.76 _10.64_888.80","Batch m/z":"893.7569 _888.8015","Batch RT":"10.866","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"ZNQBEJJYVJSZLM-LEDQTTRKSA-N","Comments":""},{"Metabolite":"TG (53:4)","Identifier":"10.31_891.74 _10.31_886.79","Batch m/z":"891.7412 _886.7858","Batch RT":"10.476","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"BMSDHYZLQWTKSQ-LSJAAEOESA-N","Comments":""},{"Metabolite":"TG (53:5)","Identifier":"9.86_889.73 _9.86_884.77","Batch m/z":"889.7256 _884.7702","Batch RT":"10.066","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"QHYAATSKYBYSLG-BXDFBOBBSA-N","Comments":""},{"Metabolite":"TG (54:1)","Identifier":"11.56_911.80 _11.56_906.85","Batch m/z":"911.8038 _906.8484","Batch RT":"11.687","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YFFIQXNTTVSKJC-NZEOUKRFSA-N","Comments":""},{"Metabolite":"TG (54:2)","Identifier":"11.20_909.79 _11.20_904.83","Batch m/z":"909.7882 _904.8328","Batch RT":"11.286","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"WUUWGORPQFKFQN-XDVOZUNOSA-N","Comments":""},{"Metabolite":"TG (54:3)","Identifier":"10.84_907.77 _10.84_902.82","Batch m/z":"907.7725 _902.8171","Batch RT":"10.923","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"PHYFQTYBJUILEZ-IUPFWZBJSA-N","Comments":""},{"Metabolite":"TG (54:4)","Identifier":"10.48_905.7610.48_900.80","Batch m/z":"905.7569 _900.8015","Batch RT":"10.557","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"BRLGHZXETDWABO-NOFIOOQLSA-N","Comments":""},{"Metabolite":"TG (54:5) A","Identifier":"10.10_903.74 _10.10_898.79","Batch m/z":"903.7412 _898.7858","Batch RT":"10.266","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"VVEBTVMJPTZDHO-YQFZQLSNSA-N","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":"10.466","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"OEJXMJPFOHYSIU-GRLFFVHSSA-N","Comments":""},{"Metabolite":"TG (54:6) A","Identifier":"9.70_901.73 _9.70_896.77","Batch m/z":"901.7256 _896.7702","Batch RT":"9.886","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"HBOQXIRUPVQLKX-BBWANDEASA-N","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":"10.116","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"CDNDFDKFZBPPFW-AXJGXPKFSA-N","Comments":""},{"Metabolite":"TG (54:7) A","Identifier":"9.40_899.71 _9.40_894.75","Batch m/z":"899.7101 _894.7533","Batch RT":"9.384","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"GBDGUGNAHCFRDF-HCMATFEHSA-N","Comments":""},{"Metabolite":"TG (54:7) B","Identifier":"9.67_899.71 _9.68_894.75","Batch m/z":"899.7117 _894.753","Batch RT":"9.663","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RTHDUZGGPUMUEU-LTQCMFPBSA-N","Comments":""},{"Metabolite":"TG (55:1)","Identifier":"11.71_925.82 _11.71_920.86","Batch m/z":"925.8171 _920.8633","Batch RT":"11.687","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"ZYVNTODVJDOUDW-HTHROTNSSA-N","Comments":""},{"Metabolite":"TG (55:2)","Identifier":"11.43_923.8011.43_918.85","Batch m/z":"923.7983 _918.8456","Batch RT":"11.414","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"SYUSUQJTEKOQOE-JDIAMVNZSA-N","Comments":""},{"Metabolite":"TG (55:3)","Identifier":"11.08_921.79 _11.08_916.83","Batch m/z":"921.7858 _916.8299","Batch RT":"11.064","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"AFJMFAQYZRZRJI-TYSGSQAUSA-N","Comments":""},{"Metabolite":"TG (56:1)","Identifier":"11.85_939.84 _11.85_934.88","Batch m/z":"939.8351 _934.8797","Batch RT":"11.961","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"OCYFAHIHWCVZKS-FHSLLVMSSA-N","Comments":""},{"Metabolite":"TG (56:2)","Identifier":"11.56_937.82 _11.56_932.86","Batch m/z":"937.8195 _932.8641","Batch RT":"11.687","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"PDEQUPGHMOMBFC-FYEHETCMSA-N","Comments":""},{"Metabolite":"TG (56:3)","Identifier":"11.20_935.80 _11.20_930.85","Batch m/z":"935.8038 _930.8484","Batch RT":"11.286","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"QXMHHXQBBKDSSL-BAQZNRHJSA-N","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":"11.066","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"YONCDTJKIZDSKQ-IYASBODOSA-N","Comments":""},{"Metabolite":"TG (56:5)","Identifier":"10.77_931.77 _10.77_926.82","Batch m/z":"931.7725 _926.8171","Batch RT":"10.936","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"UHEJWASONFIROS-YPSHDQQVSA-N","Comments":""},{"Metabolite":"TG (56:6)","Identifier":"10.32_929.76 _10.32_924.80","Batch m/z":"929.7569 _924.8015","Batch RT":"10.536","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"ZTNDRFCABXFVMY-WJTCTALZSA-N","Comments":""},{"Metabolite":"TG (56:7)","Identifier":"9.96_927.74 _9.96_922.79","Batch m/z":"927.7412 _922.7858","Batch RT":"10.126","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"DODZUDCYRVWEOJ-GKZBLMSTSA-N","Comments":"possible (16:0/18:1/20:5)"},{"Metabolite":"TG (56:8)","Identifier":"9.76_925.73 _9.76_920.77","Batch m/z":"925.7256 _920.7702","Batch RT":"9.946","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"UBGUHMDKBGQUND-VPFWBQFRSA-N","Comments":""},{"Metabolite":"TG (58:1)","Identifier":"11.99_967.87 _11.99_962.91","Batch m/z":"967.8664 _962.911","Batch RT":"12.102","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"OWZMHFAFGQCCNI-FBXRAONGSA-N","Comments":""},{"Metabolite":"TG (58:2)","Identifier":"11.85_965.85 _11.85_960.90","Batch m/z":"965.8508 _960.8954","Batch RT":"11.961","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"NFQQJRGJJVQGAV-MEADVOAOSA-N","Comments":""},{"Metabolite":"TG (58:3)","Identifier":"11.58_963.84 _11.58_958.88","Batch m/z":"963.8351 _958.8797","Batch RT":"11.712","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RFMSTHTUAZETPD-JJPHLYBUSA-N","Comments":""},{"Metabolite":"TG (58:4)","Identifier":"11.22_961.82 _11.22_956.86","Batch m/z":"961.8195 _956.8641","Batch RT":"11.386","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"CCKRHDUCFMOBKX-AAINFQTBSA-N","Comments":""},{"Metabolite":"TG (58:6)","Identifier":"10.65_957.79 _10.65_952.83","Batch m/z":"957.7882 _952.8328","Batch RT":"10.836","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"GSNFRUMSEHHPSY-LCXCSEBNSA-N","Comments":""},{"Metabolite":"TG (58:8)","Identifier":"10.15_953.76 _10.15_948.80","Batch m/z":"953.7569 _948.8015","Batch RT":"10.466","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"KWIGMCRWEINBIR-HUPVKWKYSA-N","Comments":""},{"Metabolite":"TG (58:9)","Identifier":"9.79_951.74 _9.79_946.79","Batch m/z":"951.7412 _946.7858","Batch RT":"9.966","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"RVXFSLZMZOFGEQ-SWIIBWKZSA-N","Comments":""},{"Metabolite":"TG (60:2)","Identifier":"11.99_993.88 _11.99_988.93","Batch m/z":"988.9267 _993.8821","Batch RT":"12.102","Adducts":"[M+Na]+ _[M+NH4]+","InChi key":"QPNVLDQSHXVPMG-JMYPUKFOSA-N","Comments":""}]
}

}