{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000330","ANALYSIS_ID":"AN000528","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 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","STUDY_SUMMARY":"This experiment tested the affects of different diets on mice esophagus 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":"P25",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P26",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P27",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P28",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P29",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P30",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P31",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P32",
"Factors":{"Treatment":"Zn-Deficient"}
},
{
"Subject ID":"-",
"Sample ID":"P33",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P34",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P35",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P36",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P37",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P38",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P39",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P40",
"Factors":{"Treatment":"Zn-replenished"}
},
{
"Subject ID":"-",
"Sample ID":"P41",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P42",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P43",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P44",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P45",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P46",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P47",
"Factors":{"Treatment":"Zn-sufficient"}
},
{
"Subject ID":"-",
"Sample ID":"P48",
"Factors":{"Treatment":"Zn-sufficient"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"At sacrifice, esophagi were isolated. Esophageal epithelium was prepared by using a blade to remove the submucosal and muscularis layers, 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 6550 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",

"Data":[{"Metabolite":"Ceramide (d32:1)","P25":"8851","P26":"3270","P27":"8884","P28":"6330","P29":"1698","P30":"3683","P31":"5040","P32":"3446","P33":"5212","P34":"1465","P35":"2507","P36":"1439","P37":"2952","P38":"3363","P39":"1104","P40":"221","P41":"113","P42":"3109","P43":"412","P44":"2667","P45":"2441","P46":"1583","P47":"3497","P48":"5790"},{"Metabolite":"Ceramide (d33:1)","P25":"16035","P26":"8001","P27":"17125","P28":"12554","P29":"8761","P30":"7236","P31":"15918","P32":"7979","P33":"7617","P34":"7855","P35":"5813","P36":"7547","P37":"8150","P38":"7203","P39":"3064","P40":"4824","P41":"1089","P42":"6461","P43":"4533","P44":"6227","P45":"6225","P46":"5370","P47":"8300","P48":"10138"},{"Metabolite":"Ceramide 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A","P25":"325867","P26":"186403","P27":"240292","P28":"215040","P29":"62227","P30":"186750","P31":"323101","P32":"218445","P33":"242386","P34":"50283","P35":"63350","P36":"76783","P37":"54697","P38":"111629","P39":"33951","P40":"51200","P41":"23991","P42":"72629","P43":"46365","P44":"59975","P45":"70458","P46":"58904","P47":"60978","P48":"93214"},{"Metabolite":"Ceramide (d42:2) B","P25":"11516","P26":"7154","P27":"11223","P28":"9090","P29":"2880","P30":"6786","P31":"9555","P32":"7202","P33":"5777","P34":"2834","P35":"3676","P36":"3856","P37":"3898","P38":"5178","P39":"760","P40":"1703","P41":"884","P42":"3242","P43":"2701","P44":"3339","P45":"1974","P46":"811","P47":"565","P48":"3466"},{"Metabolite":"Ceramide 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(d41:2)","P25":"2699","P26":"1130","P27":"1542","P28":"5162","P29":"235","P30":"1762","P31":"4405","P32":"4195","P33":"3199","P34":"2117","P35":"424","P36":"331","P37":"202","P38":"2586","P39":"189","P40":"2210","P41":"274","P42":"3259","P43":"2596","P44":"249","P45":"2906","P46":"1914","P47":"2926","P48":"3214"},{"Metabolite":"SM (d42:0)","P25":"3886","P26":"3788","P27":"4088","P28":"4267","P29":"3081","P30":"5395","P31":"4278","P32":"3546","P33":"4781","P34":"2270","P35":"3868","P36":"3527","P37":"2298","P38":"3484","P39":"2266","P40":"3068","P41":"2569","P42":"4167","P43":"3501","P44":"3493","P45":"4055","P46":"3126","P47":"3563","P48":"3781"},{"Metabolite":"SM (d42:1)","P25":"21957","P26":"20352","P27":"21607","P28":"31262","P29":"18918","P30":"32507","P31":"26202","P32":"3095","P33":"29468","P34":"16809","P35":"24549","P36":"22149","P37":"16610","P38":"18523","P39":"13633","P40":"20487","P41":"17718","P42":"26259","P43":"21491","P44":"25368","P45":"24633","P46":"19147","P47":"23264","P48":"26295"},{"Metabolite":"SM (d42:2) A","P25":"27214","P26":"25811","P27":"24874","P28":"31992","P29":"26463","P30":"34201","P31":"30547","P32":"5636","P33":"5880","P34":"23570","P35":"30419","P36":"30766","P37":"25336","P38":"28477","P39":"23223","P40":"28124","P41":"25835","P42":"39675","P43":"36326","P44":"36120","P45":"34853","P46":"23682","P47":"33606","P48":"37306"},{"Metabolite":"SM (d42:2) 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"Metabolites":[{"Metabolite":"Ceramide (d32:1)","Identifier":"4.99_544.45 _5.13_554.48","Batch m/z":"544.4499 _568.4941","Batch RT":"4.993","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C32H63NO3","InChI Key":"ZKRPGPZHULJLKJ-JHRQRACZSA-N","Comment":""},{"Metabolite":"Ceramide (d33:1)","Identifier":"5.32_558.47 _5.48_568.5","Batch m/z":"558.4655 _582.5109","Batch RT":"5.351","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C33H65NO3","InChI Key":"QBFXCLDNTKBAPQ-STSAHMJASA-N","Comment":"No MSMS, matches accurate mass, ionization pattern, and isotope pattern"},{"Metabolite":"Ceramide (d34:0)","Identifier":"5.89_574.50 _6.08_584.53","Batch m/z":"574.4967 _598.5411","Batch RT":"6.045","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C34H69NO3","InChI Key":"GCGTXOVNNFGTPQ-JHOUSYSJSA-N","Comment":""},{"Metabolite":"Ceramide (d34:1)","Identifier":"5.66_572.48 _5.79_582.51","Batch m/z":"572.4805 _596.5254","Batch RT":"5.792","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C34H67NO3","InChI Key":"YDNKGFDKKRUKPY-TURZORIXSA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d34:2)","Identifier":"5.09_570.47 _5.23_580.49","Batch m/z":"570.4658 _594.5098","Batch RT":"5.102","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C34H65NO3","InChI Key":"XXWRZIYYFPIQHE-XPAOSYCESA-N","Comment":""},{"Metabolite":"Ceramide (d36:1)","Identifier":"6.36_600.51 _6.55_610.54","Batch m/z":"600.5129 _624.5567","Batch RT":"6.442","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C36H71NO3","InChI Key":"MJQIARGPQMNBGT-WWUCIAQXSA-N","Comment":""},{"Metabolite":"Ceramide (d38:1)","Identifier":"7.06_628.54 _7.27_638.57","Batch m/z":"628.5441 _652.588","Batch RT":"7.159","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C38H75NO3","InChI Key":"XWBWIAOWSABHFI-NUKVNZTCSA-N","Comment":""},{"Metabolite":"Ceramide (d39:1)","Identifier":"7.41_642.567.63_652.59","Batch m/z":"642.5615 _666.6037","Batch RT":"7.532","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C39H77NO3","InChI Key":"WYSRACVJQVNCRW-PQPBPFPMSA-N","Comment":""},{"Metabolite":"Ceramide (d40:0)","Identifier":"7.96_658.59 _7.96_668.62","Batch m/z":"658.591 _682.6335","Batch RT":"8.09","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C40H81NO3","InChI Key":"SXPRAKSDHOEHIG-ZESVVUHVSA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d40:1)","Identifier":"7.74_656.58 _7.91_666.6","Batch m/z":"656.5756 _680.6193","Batch RT":"7.857","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C40H79NO3","InChI Key":"KEPQASGDXIEOIL-GLQCRSEXSA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d40:2)","Identifier":"7.08_654.56 _7.36_664.59","Batch m/z":"654.5597 _678.6037","Batch RT":"7.249","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C40H77NO3","InChI Key":"HILTUFAERVOALR-MQXYEJFFSA-N","Comment":""},{"Metabolite":"Ceramide (d41:1)","Identifier":"8.06_670.59 _8.29_680.62","Batch m/z":"670.5907 _694.635","Batch RT":"8.181","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C41H81NO3","InChI Key":"NAJHAHQNQCNWOP-PUYNVXOJSA-N","Comment":""},{"Metabolite":"Ceramide (d42:0)","Identifier":"8.59_686.62 _8.59_696.65","Batch m/z":"686.6212 _710.6667","Batch RT":"8.714","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C42H85NO3","InChI Key":"BPLYVSYSBPLDOA-WVILEFPPSA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d42:1)","Identifier":"8.37_684.61 _8.52_694.64","Batch m/z":"684.61 _708.6507","Batch RT":"8.497","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C42H83NO3","InChI Key":"ZJVVOYPTFQEGPH-AUTSUKAISA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d42:2) A","Identifier":"7.70_682.59 _7.75_692.62","Batch m/z":"682.591 _706.6355","Batch RT":"7.815","Adduct":"[M+Cl]- _[M+HCOO]- A","Formula":"C42H81NO3","InChI Key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","Comment":""},{"Metabolite":"Ceramide (d42:2) B","Identifier":"7.89_692.62","Batch m/z":"706.6355","Batch RT":"8.023","Adduct":"[M+HCOO]- B","Formula":"C42H81NO3","InChI Key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","Comment":"no MSMS"},{"Metabolite":"Ceramide (d43:1)","Identifier":"8.57_698.62 _8.89_708.65","Batch m/z":"698.6223 _722.6662","Batch RT":"8.873","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C43H85NO3","InChI Key":"QHPYSHVSWAOLHS-PVNBSDFKSA-N","Comment":""},{"Metabolite":"Ceramide (d44:1)","Identifier":"8.97_712.64 _9.2_722.67","Batch m/z":"712.6369 _736.6822","Batch RT":"9.08","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C44H87NO3","InChI Key":"CJROVRTUSFQVMR-GVOPMEMSSA-N","Comment":""},{"Metabolite":"FA (16:0)","Identifier":"3.25_255.23","Batch m/z":"255.233","Batch RT":"2.552","Adduct":"[M-H]-","Formula":"C16H32O2","InChI Key":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","Comment":""},{"Metabolite":"FA (16:1)","Identifier":"2.71_253.22","Batch m/z":"253.2173","Batch RT":"1.906","Adduct":"[M-H]-","Formula":"C16H30O2","InChI Key":"SECPZKHBENQXJG-FPLPWBNLSA-N","Comment":""},{"Metabolite":"FA (18:0)","Identifier":"3.82_283.26","Batch m/z":"283.2643","Batch RT":"3.24","Adduct":"[M-H]-","Formula":"C18H36O2","InChI Key":"QIQXTHQIDYTFRH-UHFFFAOYSA-N","Comment":""},{"Metabolite":"FA (18:1)","Identifier":"3.34_281.25","Batch m/z":"281.2486","Batch RT":"2.768","Adduct":"[M-H]-","Formula":"C18H34O2","InChI Key":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","Comment":""},{"Metabolite":"FA (18:2)","Identifier":"2.94_279.23","Batch m/z":"279.2331","Batch RT":"2.138","Adduct":"[M-H]-","Formula":"C18H32O2","InChI Key":"JBYXPOFIGCOSSB-XBLVEGMJSA-N","Comment":"no MSMS"},{"Metabolite":"FA (20:4)","Identifier":"2.85_303.23","Batch m/z":"303.233","Batch RT":"2.022","Adduct":"[M-H]-","Formula":"C20H32O2","InChI Key":"YZXBAPSDXZZRGB-DOFZRALJSA-N","Comment":""},{"Metabolite":"FA (22:4)","Identifier":"3.27_331.26","Batch m/z":"331.2643","Batch RT":"2.745","Adduct":"[M-H]-","Formula":"C22H36O2","InChI Key":"TWSWSIQAPQLDBP-DOFZRALJSA-N","Comment":""},{"Metabolite":"FA (22:5)","Identifier":"2.66_327.23","Batch m/z":"327.2333","Batch RT":"2.763","Adduct":"[M-H]-","Formula":"C22H32O2","InChI Key":"MBMBGCFOFBJSGT-KUBAVDMBSA-N","Comment":""},{"Metabolite":"GlcCer (d38:1) A","Identifier":"6.39_790.60","Batch m/z":"790.5969","Batch RT":"6.484","Adduct":"[M+Cl]-","Formula":"C44H85NO8","InChI Key":"DFELABABMXOKTD-IYFIADHGSA-N","Comment":"no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-, adduct pattern matches Ceramide"},{"Metabolite":"GlcCer (d38:1) B","Identifier":"6.59_800.63","Batch m/z":"814.6409","Batch RT":"6.492","Adduct":"[M+HCOO]-","Formula":"C44H85NO8","InChI Key":"DFELABABMXOKTD-IYFIADHGSA-N","Comment":""},{"Metabolite":"GlcCer (d38:1) C","Identifier":"6.39_790.60 _6.59_800.63","Batch m/z":"790.5969 _814.6409","Batch RT":"6.492","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C44H85NO8","InChI Key":"DFELABABMXOKTD-IYFIADHGSA-N","Comment":""},{"Metabolite":"GlcCer (d40:1)","Identifier":"7.28_818.63 _7.28_828.66","Batch m/z":"818.628 _842.6727","Batch RT":"7.191","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C46H89NO8","InChI Key":"YIGARKIIFOHVPF-YAEABVQUSA-N","Comment":"no MSMS"},{"Metabolite":"GlcCer (d41:1)","Identifier":"7.40_832.64 _7.63_842.67","Batch m/z":"832.6413 _856.688","Batch RT":"7.532","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C47H91NO8","InChI Key":"SJGWLQDELUWRDA-MUYAOIFFSA-N","Comment":""},{"Metabolite":"GlcCer (d42:1)","Identifier":"7.95_846.66 _7.91_856.69","Batch m/z":"846.66 _870.704","Batch RT":"7.857","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C48H93NO8","InChI Key":"POQRWMRXUOPCLD-AAAFHMTMSA-N","Comment":"no MSMS"},{"Metabolite":"GlcCer (d42:2)","Identifier":"7.04_844.65 _7.27_854.67","Batch m/z":"844.6453 _868.6883","Batch RT":"7.173","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C48H91NO8","InChI Key":"WBOZIXHPUPAOIA-RBELZSLISA-N","Comment":""},{"Metabolite":"GlcCer(d14:1(4E)/20:0(2OH))","Identifier":"4.97_750.53","Batch m/z":"750.5285","Batch RT":"5.058","Adduct":"[M+Cl]-","Formula":"C40H77NO9","InChI Key":"YYILQTLJZBSOCA-IMJQGFQJSA-N","Comment":"Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-"},{"Metabolite":"LPC (16:0)","Identifier":"1.55_540.33","Batch m/z":"554.3464","Batch RT":"1.596","Adduct":"[M+HCOO]-","Formula":"C24H50NO7P","InChI Key":"ASWBNKHCZGQVJV-HSZRJFAPSA-N","Comment":""},{"Metabolite":"LPC (18:0) A","Identifier":"2.17_568.36","Batch m/z":"582.3778","Batch RT":"2.402","Adduct":"[M+HCOO]- A","Formula":"C26H54NO7P","InChI Key":"IHNKQIMGVNPMTC-RUZDIDTESA-N","Comment":""},{"Metabolite":"LPC (18:0) B","Identifier":"2.36_568.36","Batch m/z":"582.3777","Batch RT":"2.409","Adduct":"[M+HCOO]- B","Formula":"C26H54NO7P","InChI Key":"IHNKQIMGVNPMTC-RUZDIDTESA-N","Comment":""},{"Metabolite":"LPC (18:1)","Identifier":"1.71_566.35","Batch m/z":"580.362","Batch RT":"1.735","Adduct":"[M+HCOO]-","Formula":"C26H52NO7P","InChI Key":"YAMUFBLWGFFICM-PTGWMXDISA-N","Comment":"no MSMS"},{"Metabolite":"LPC (18:2)","Identifier":"1.21_554.30 _1.25_564.33","Batch m/z":"554.301 _578.3469","Batch RT":"1.321","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C26H50NO7P","InChI Key":"SPJFYYJXNPEZDW-FTJOPAKQSA-N","Comment":""},{"Metabolite":"LPE (16:0)","Identifier":"1.6_452.28","Batch m/z":"452.2782","Batch RT":"1.662","Adduct":"[M-H]-","Formula":"C21H44NO7P","InChI Key":"CKPBBEOJHAPPBT-HXUWFJFHSA-N","Comment":""},{"Metabolite":"LPE (18:2)","Identifier":"1.31_476.28","Batch m/z":"476.2783","Batch RT":"1.363","Adduct":"[M-H]-","Formula":"C23H44NO7P","InChI Key":"DBHKHNGBVGWQJE-USWSLJGRSA-N","Comment":"no MSMS"},{"Metabolite":"LPE (20:4)","Identifier":"1.28_500.28","Batch m/z":"500.2784","Batch RT":"1.329","Adduct":"[M-H]-","Formula":"C25H44NO7P","InChI Key":"JPNPIRVRGLGTRE-YSKCIPFOSA-N","Comment":""},{"Metabolite":"PC (32:0)","Identifier":"5.48_768.54 _5.65_778.56","Batch m/z":"768.5382 _792.5761","Batch RT":"5.601","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C40H80NO8P","InChI Key":"KILNVBDSWZSGLL-KXQOOQHDSA-N","Comment":"GPCho(16:0/16:0)"},{"Metabolite":"PC (32:1)","Identifier":"5.09_776.54","Batch m/z":"790.5604","Batch RT":"4.952","Adduct":"[M+HCOO]-","Formula":"C40H78NO8P","InChI Key":"QIBZFHLFHCIUOT-NPBIGWJUSA-N","Comment":"GPCho(16:0/16:1(7Z))"},{"Metabolite":"PC (32:2)","Identifier":"4.56_774.53","Batch m/z":"788.5442","Batch RT":"4.558","Adduct":"[M+HCOO]-","Formula":"C40H76NO8P","InChI Key":"GPWHCUUIQMGELX-VHQDNGOZSA-N","Comment":"GPCho(14:0/18:2(2E,4E))"},{"Metabolite":"PC (33:1)","Identifier":"5.4_790.56","Batch m/z":"804.5761","Batch RT":"5.276","Adduct":"[M+HCOO]-","Formula":"C41H80NO8P","InChI Key":"GXTATYLPYLLNLV-MGIDVFSBSA-N","Comment":"GPCho(15:0/18:1(11E))"},{"Metabolite":"PC (33:2)","Identifier":"4.87_788.55","Batch m/z":"802.5599","Batch RT":"4.756","Adduct":"[M+HCOO]-","Formula":"C41H78NO8P","InChI Key":"SBNDHGBVMZMSNL-UESLNCBNSA-N","Comment":""},{"Metabolite":"PC (34:0)","Identifier":"6.29_806.59","Batch m/z":"820.6068","Batch RT":"6.303","Adduct":"[M+HCOO]-","Formula":"C42H84NO8P","InChI Key":"PZNPLUBHRSSFHT-RRHRGVEJSA-N","Comment":"GPCho(16:0/18:0)"},{"Metabolite":"PC (34:1)","Identifier":"5.54_794.55 _5.73_804.58","Batch m/z":"794.547 _818.5917","Batch RT":"5.676","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C42H82NO8P","InChI Key":"WTJKGGKOPKCXLL-VYOBOKEXSA-N","Comment":""},{"Metabolite":"PC (34:2)","Identifier":"5.22_792.54 _5.22_802.56 _5.22_742.54","Batch m/z":"792.5396 _816.5761 _742.5392","Batch RT":"5.158","Adduct":"[M+Cl]- _[M+HCOO]- _[M-CH3]-","Formula":"C41H78NO8P","InChI Key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N","Comment":""},{"Metabolite":"PC (34:3)","Identifier":"4.65_800.54","Batch m/z":"814.5601","Batch RT":"4.658","Adduct":"[M+HCOO]-","Formula":"C40H80NO8P","InChI Key":"CNNSEHUKQJCGTE-UPPWDXJYSA-N","Comment":"matched from Neg mode"},{"Metabolite":"PC (34:4)","Identifier":"4.51_798.53","Batch m/z":"812.5448","Batch RT":"4.508","Adduct":"[M+HCOO]-","Formula":"C42H76NO8P","InChI Key":"YWDDIWXKFJEMKF-JTZVLWBESA-N","Comment":""},{"Metabolite":"PC (35:1)","Identifier":"6.06_818.59","Batch m/z":"832.6072","Batch RT":"6.016","Adduct":"[M+HCOO]-","Formula":"C43H84NO8P","InChI Key":"MFHIZGSSDZJFKD-IYEJTHTFSA-N","Comment":"matched from Neg mode"},{"Metabolite":"PC (35:2)","Identifier":"5.56_816.58","Batch m/z":"830.5917","Batch RT":"5.501","Adduct":"[M+HCOO]-","Formula":"C43H82NO8P","InChI Key":"ZSKWZJYUVZYDQU-WESJWMGVSA-N","Comment":"GPCho(17:0/18:2(2E,4E))"},{"Metabolite":"PC (35:4)","Identifier":"4.67_812.55","Batch m/z":"826.5607","Batch RT":"4.656","Adduct":"[M+HCOO]-","Formula":"C43H78NO8P","InChI Key":"LYNZMLHNPYEREG-ZHMZGHMTSA-N","Comment":""},{"Metabolite":"PC (36:1)","Identifier":"6.41_832.61","Batch m/z":"846.623","Batch RT":"6.293","Adduct":"[M+HCOO]-","Formula":"C44H86NO8P","InChI Key":"ATHVAWFAEPLPPQ-VRDBWYNSSA-N","Comment":"GPCho(18:0/18:1(11E))"},{"Metabolite":"PC (36:2)","Identifier":"5.72_820.56 _5.89_830.59","Batch m/z":"820.5603 _844.6074","Batch RT":"5.851","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C44H84NO8P","InChI Key":"SNKAWJBJQDLSFF-NVKMUCNASA-N","Comment":""},{"Metabolite":"PC (36:3) A","Identifier":"5.13_828.58","Batch m/z":"842.5917","Batch RT":"5.106","Adduct":"[M+HCOO]- A","Formula":"C44H82NO8P","InChI Key":"YPAZQMWFRMHBBM-CLKMJQEKSA-N","Comment":""},{"Metabolite":"PC (36:3) B","Identifier":"5.38_828.58","Batch m/z":"842.5917","Batch RT":"5.508","Adduct":"[M+HCOO]- B","Formula":"C44H82NO8P","InChI Key":"YPAZQMWFRMHBBM-CLKMJQEKSA-N","Comment":"GPCho(18:1(11E)/18:2(2E,4E))"},{"Metabolite":"PC (36:4) A","Identifier":"4.81_826.56","Batch m/z":"840.5761","Batch RT":"4.802","Adduct":"[M+HCOO]- A","Formula":"C44H80NO8P","InChI Key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Comment":"GPCho(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (36:4) B","Identifier":"5.12_826.56","Batch m/z":"840.5761","Batch RT":"4.986","Adduct":"[M+HCOO]- B","Formula":"C44H80NO8P","InChI Key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N","Comment":"GPCho(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (37:2)","Identifier":"6.22_844.61","Batch m/z":"858.6233","Batch RT":"6.228","Adduct":"[M+HCOO]-","Formula":"C45H86NO8P","InChI Key":"MCZUABDVGPPWPM-HJTCUGKVSA-N","Comment":""},{"Metabolite":"PC (37:4)","Identifier":"5.4_840.58","Batch m/z":"854.5918","Batch RT":"5.458","Adduct":"[M+HCOO]-","Formula":"C45H82NO8P","InChI Key":"QRPUCJXFPYFTMB-FBFLODOBSA-N","Comment":"no MSMS"},{"Metabolite":"PC (38:2)","Identifier":"6.49_858.62","Batch m/z":"872.6381","Batch RT":"6.384","Adduct":"[M+HCOO]-","Formula":"C46H88NO8P","InChI Key":"KXXLFCAPKGRXBT-FMJYHZMHSA-N","Comment":"GPCho(18:2(2E,4E)/20:0)"},{"Metabolite":"PC (38:3)","Identifier":"5.87_846.58 _5.99_856.61","Batch m/z":"846.5786 _870.623","Batch RT":"6.02","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C46H86NO8P","InChI Key":"OJHJKEBRZSDTTL-VHWCKNCUSA-N","Comment":""},{"Metabolite":"PC (38:4)","Identifier":"5.79_854.59","Batch m/z":"868.6074","Batch RT":"5.795","Adduct":"[M+HCOO]- A","Formula":"C46H84NO8P","InChI Key":"PSVRFUPOQYJOOZ-QNPWAGBNSA-N","Comment":"GPCho(16:0/22:4(7Z,10Z,13Z,16Z))"},{"Metabolite":"PC (38:5) A","Identifier":"5.16_852.58","Batch m/z":"866.5922","Batch RT":"5.108","Adduct":"[M+HCOO]- A","Formula":"C46H82NO8P","InChI Key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Comment":"GPCho(18:1(11E)/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (38:5) B","Identifier":"5.18_852.58","Batch m/z":"866.5916","Batch RT":"5.186","Adduct":"[M+HCOO]- B","Formula":"C46H82NO8P","InChI Key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N","Comment":""},{"Metabolite":"PC (38:6)","Identifier":"4.95_850.56","Batch m/z":"864.5761","Batch RT":"4.908","Adduct":"[M+HCOO]-","Formula":"C46H80NO8P","InChI Key":"PLZBTDKJYHXIEW-DZUXOTHRSA-N","Comment":"GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PC (40:4)","Identifier":"6.29_882.62","Batch m/z":"896.6381","Batch RT":"6.22","Adduct":"[M+HCOO]-","Formula":"C48H88NO8P","InChI Key":"QQIYXJBHMDYXHH-NMUBDWGHSA-N","Comment":"GPCho(18:0/22:4(7Z,10Z,13Z,16Z))"},{"Metabolite":"PC (40:5)","Identifier":"5.76_880.61","Batch m/z":"894.623","Batch RT":"5.845","Adduct":"[M+HCOO]- A","Formula":"C48H86NO8P","InChI Key":"LJFKFKIYUJNFPZ-ZLFSCUDPSA-N","Comment":"GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z))"},{"Metabolite":"PC (40:6)","Identifier":"5.55_878.59","Batch m/z":"892.6076","Batch RT":"5.551","Adduct":"[M+HCOO]- B","Formula":"C48H84NO8P","InChI Key":"FYVNIFOYDIIODX-KNKJIUSSSA-N","Comment":"GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PC (40:8)","Identifier":"4.59_874.56","Batch m/z":"888.5756","Batch RT":"4.558","Adduct":"[M+HCOO]-","Formula":"C48H80NO8P","InChI Key":"BFCSBEFTXQRIOJ-IMYLGOOQSA-N","Comment":"GPCho(20:4(5E,8E,11E,14E)/20:4(5E,8E,11E,14E))"},{"Metabolite":"PC (o-32:0)","Identifier":"6.04_764.58","Batch m/z":"778.5936","Batch RT":"6.029","Adduct":"[M+HCOO]-","Formula":"C40H82NO7P","InChI Key":"SVWBXNAUENUONE-LDLOPFEMSA-N","Comment":""},{"Metabolite":"PC (p-32:0) or PC (o-32:1)","Identifier":"5.97_762.56","Batch m/z":"776.5801","Batch RT":"5.934","Adduct":"[M+HCOO]-","Formula":"C40H80NO7P","InChI Key":"KEVGQWGZKKFGDC-JCUPVDEDSA-N","Comment":""},{"Metabolite":"PC (p-34:0) or PC (o-34:1)","Identifier":"6.08_790.6","Batch m/z":"804.6124","Batch RT":"6.087","Adduct":"[M+HCOO]-","Formula":"C42H84NO7P","InChI Key":"QCGUXAIDEOWPBV-SNKLRXETSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-34:1) or PC (o-34:2) A","Identifier":"5.56_788.58","Batch m/z":"802.5962","Batch RT":"5.568","Adduct":"[M+HCOO]- A","Formula":"C42H82NO7P","InChI Key":"MBRHHFWRXQYYAN-RTVLTNFHSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-34:1) or PC (o-34:2) B","Identifier":"6.05_788.58","Batch m/z":"802.5968","Batch RT":"5.987","Adduct":"[M+HCOO]- B","Formula":"C42H82NO7P","InChI Key":"MBRHHFWRXQYYAN-RTVLTNFHSA-N","Comment":""},{"Metabolite":"PC (p-34:2) or PC (o-34:3)","Identifier":"5.51_786.56","Batch m/z":"800.5804","Batch RT":"5.384","Adduct":"[M+HCOO]-","Formula":"C42H80NO7P","InChI Key":"QLEHHUPUHJPURI-PWYDUFMYSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-36:3) or PC (o-36:4)","Identifier":"5.51_812.58","Batch m/z":"826.5968","Batch RT":"5.458","Adduct":"[M+HCOO]-","Formula":"C44H82NO7P","InChI Key":"SOUZQPFUXRVDGK-KCTKZSJBSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-36:4) or PC (o-36:5)","Identifier":"5.4_810.57","Batch m/z":"824.5811","Batch RT":"5.26","Adduct":"[M+HCOO]-","Formula":"C44H80NO7P","InChI Key":"IOYKZPNDXIIXLN-LOQSCQKMSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-38:4) or PC (o-38:5) A","Identifier":"5.55_838.6","Batch m/z":"852.6124","Batch RT":"5.491","Adduct":"[M+HCOO]- A","Formula":"C46H84NO7P","InChI Key":"DBQMOXDLWKVKKG-REWQMPQJSA-N","Comment":"no MSMS"},{"Metabolite":"PC (p-38:4) or PC (o-38:5) B","Identifier":"5.88_838.60","Batch m/z":"852.6119","Batch RT":"6.02","Adduct":"[M+HCOO]- B","Formula":"C46H84NO7P","InChI Key":"DBQMOXDLWKVKKG-REWQMPQJSA-N","Comment":""},{"Metabolite":"PC (p-38:5) or PC (o-38:6)","Identifier":"5.32_836.58","Batch m/z":"850.5957","Batch RT":"5.316","Adduct":"[M+HCOO]-","Formula":"C46H82NO7P","InChI Key":"ATTCDOPAYPGSLE-LQULQHAGSA-N","Comment":""},{"Metabolite":"PC (p-40:1) or PC (o-40:2)","Identifier":"6.95_872.68","Batch m/z":"886.6901","Batch RT":"6.859","Adduct":"[M+HCOO]-","Formula":"C48H94NO7P","InChI Key":"KYEGAYPFBCAHDL-SPACVREBSA-N","Comment":""},{"Metabolite":"PC (p-40:3) or PC (o-40:4)","Identifier":"6.66_868.64","Batch m/z":"882.6584","Batch RT":"6.759","Adduct":"[M+HCOO]-","Formula":"C48H90NO7P","InChI Key":"","Comment":""},{"Metabolite":"PC (p-40:4) or PC (o-40:5)","Identifier":"6.17_866.63","Batch m/z":"880.6426","Batch RT":"6.156","Adduct":"[M+HCOO]-","Formula":"C48H88NO7P","InChI Key":"","Comment":""},{"Metabolite":"PC (p-42:4) or PC (o-42:5)","Identifier":"6.85_894.66","Batch m/z":"908.6739","Batch RT":"6.773","Adduct":"[M+HCOO]-","Formula":"C50H92NO7P","InChI Key":"","Comment":""},{"Metabolite":"PC (p-42:5) or PC (o-42:6)","Identifier":"6.09_892.64","Batch m/z":"906.6569","Batch RT":"6.241","Adduct":"[M+HCOO]-","Formula":"C49H86NO8P","InChI Key":"","Comment":""},{"Metabolite":"PE (32:1)","Identifier":"5.27_688.49","Batch m/z":"688.4916","Batch RT":"5.28","Adduct":"[M-H]-","Formula":"C37H72NO8P","InChI Key":"CZOSTDZGCCEZTJ-WMHOIYFHSA-N","Comment":""},{"Metabolite":"PE (34:1)","Identifier":"5.93_716.52","Batch m/z":"716.5236","Batch RT":"5.892","Adduct":"[M-H]-","Formula":"C39H76NO8P","InChI Key":"FHQVHHIBKUMWTI-OTMQOFQLSA-N","Comment":""},{"Metabolite":"PE (34:2)","Identifier":"5.4_714.51","Batch m/z":"714.5079","Batch RT":"5.276","Adduct":"[M-H]-","Formula":"C39H74NO8P","InChI Key":"HBZNVZIRJWODIB-NHCUFCNUSA-N","Comment":"GPEtn(16:0/18:2(2E,4E))"},{"Metabolite":"PE (34:3)","Identifier":"4.89_712.49","Batch m/z":"712.4918","Batch RT":"4.863","Adduct":"[M-H]-","Formula":"C39H72NO8P","InChI Key":"SSRRIJSEUKHYFB-DFCPKGTFSA-N","Comment":""},{"Metabolite":"PE (36:1)","Identifier":"5.73_744.55","Batch m/z":"744.5548","Batch RT":"5.676","Adduct":"[M-H]-","Formula":"C41H80NO8P","InChI Key":"JQKOHRZNEOQNJE-ZZEZOPTASA-N","Comment":"no MSMS"},{"Metabolite":"PE (36:2)","Identifier":"6.03_742.54","Batch m/z":"742.5392","Batch RT":"6.045","Adduct":"[M-H]-","Formula":"C41H78NO8P","InChI Key":"MWRBNPKJOOWZPW-CLFAGFIQSA-N","Comment":"GPEtn(18:0/18:2(2E,4E))"},{"Metabolite":"PE (36:3)","Identifier":"5.43_740.52","Batch m/z":"740.523","Batch RT":"5.351","Adduct":"[M-H]-","Formula":"C41H76NO8P","InChI Key":"DOILLFCKSSPXMF-ZKZIFNJMSA-N","Comment":"GPEtn(18:1(11E)/18:2(2E,4E))"},{"Metabolite":"PE (36:4)","Identifier":"5.3_738.51","Batch m/z":"738.5079","Batch RT":"5.166","Adduct":"[M-H]-","Formula":"C41H74NO8P","InChI Key":"DUQDVNACTOXOJA-KTKXOIIHSA-N","Comment":"GPEtn(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (38:2)","Identifier":"5.88_770.57","Batch m/z":"770.5705","Batch RT":"5.841","Adduct":"[M-H]-","Formula":"C43H82NO8P","InChI Key":"CLPMAPXZURYSNH-CNBLIUODSA-N","Comment":"GPEtn(18:2(2E,4E)/20:0)"},{"Metabolite":"PE (38:4) A","Identifier":"5.11_766.54","Batch m/z":"766.5392","Batch RT":"5.138","Adduct":"[M-H]- A","Formula":"C43H78NO8P","InChI Key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N","Comment":"GPEtn(18:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (38:4) B","Identifier":"5.93_766.54","Batch m/z":"766.5392","Batch RT":"5.934","Adduct":"[M-H]- B","Formula":"C43H78NO8P","InChI Key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N","Comment":"no MSMS"},{"Metabolite":"PE (38:6)","Identifier":"5.11_762.51","Batch m/z":"762.5079","Batch RT":"4.985","Adduct":"[M-H]-","Formula":"C43H74NO8P","InChI Key":"VRBJSZDBPQLNEM-PFTGJCAASA-N","Comment":"GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PE (40:6)","Identifier":"4.96_790.54","Batch m/z":"790.5392","Batch RT":"5.058","Adduct":"[M-H]-","Formula":"C45H78NO8P","InChI Key":"FEABWDMFZNBFCT-KUVQHVNNSA-N","Comment":"no MSMS"},{"Metabolite":"PE (40:8)","Identifier":"4.73_786.51","Batch m/z":"786.5076","Batch RT":"4.739","Adduct":"[M-H]-","Formula":"","InChI Key":"","Comment":""},{"Metabolite":"PE (p-34:1) or PE (o-34:2)","Identifier":"6.26_700.53","Batch m/z":"700.5277","Batch RT":"6.228","Adduct":"[M-H]-","Formula":"C39H76NO7P","InChI Key":"","Comment":"PE(P-16:0/18:1(11E))"},{"Metabolite":"PE (p-34:2) or PE (o-34:3)","Identifier":"5.72_698.51","Batch m/z":"698.5127","Batch RT":"5.684","Adduct":"[M-H]-","Formula":"C39H74NO7P","InChI Key":"","Comment":"PE(P-16:0/18:2(2E,4E))"},{"Metabolite":"PE (p-36:1) or PE (o-36:2)","Identifier":"6.96_728.56","Batch m/z":"728.5594","Batch RT":"6.867","Adduct":"[M-H]-","Formula":"C41H80NO7P","InChI Key":"","Comment":"PE(P-18:0/18:1(11E))"},{"Metabolite":"PE (p-36:2) or PE (o-36:3)","Identifier":"6.43_726.54","Batch m/z":"726.5443","Batch RT":"6.309","Adduct":"[M-H]-","Formula":"C41H78NO7P","InChI Key":"XVXISDREVDGQPX-PISDLAQISA-N","Comment":"PE(P-18:0/18:2(2E,4E))"},{"Metabolite":"PE (p-36:4) or PE (o-36:5)","Identifier":"5.55_722.51","Batch m/z":"722.513","Batch RT":"5.559","Adduct":"[M-H]-","Formula":"C41H74NO7P","InChI Key":"UUYSKERSKRMYME-MAIXUNBTSA-N","Comment":"PE(P-16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (p-36:5) or PE (o-36:6)","Identifier":"5.13_720.5","Batch m/z":"720.4974","Batch RT":"5.027","Adduct":"[M-H]-","Formula":"C41H72NO7P","InChI Key":"RLLOITCRNQRGJD-DFAKUSJGSA-N","Comment":"PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))"},{"Metabolite":"PE (p-38:2) or PE (o-38:3)","Identifier":"7.11_754.58","Batch m/z":"754.575","Batch RT":"7.016","Adduct":"[M-H]-","Formula":"C43H82NO7P","InChI Key":"","Comment":""},{"Metabolite":"PE (p-38:3) or PE (o-38:4)","Identifier":"6.56_752.56","Batch m/z":"752.5594","Batch RT":"6.273","Adduct":"[M-H]-","Formula":"C43H80NO7P","InChI Key":"","Comment":""},{"Metabolite":"PE (p-38:4) or PE (o-38:5)","Identifier":"6.26_750.54","Batch m/z":"750.5443","Batch RT":"6.253","Adduct":"[M-H]-","Formula":"C43H78NO7P","InChI Key":"URPXXNCTXCOATD-FXMFQVEGSA-N","Comment":"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","Batch m/z":"748.5287","Batch RT":"5.618","Adduct":"[M-H]-","Formula":"C43H76NO7P","InChI Key":"KCNBSSYOJRUKOM-JALPNNRCSA-N","Comment":"no MSMS"},{"Metabolite":"PE (p-38:6) or PE (o-38:7)","Identifier":"5.41_746.51","Batch m/z":"746.513","Batch RT":"5.286","Adduct":"[M-H]-","Formula":"C43H74NO7P","InChI Key":"WVGALBKSWOUIEZ-XNHMFJFDSA-N","Comment":"PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))"},{"Metabolite":"PE (p-40:4) or PE (o-40:5)","Identifier":"6.89_778.58","Batch m/z":"778.5752","Batch RT":"6.879","Adduct":"[M-H]-","Formula":"C45H82NO7P","InChI Key":"","Comment":"PE(P-20:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PE (p-40:5) or PE (o-40:6)","Identifier":"6.3_776.56","Batch m/z":"776.5605","Batch RT":"6.27","Adduct":"[M-H]-","Formula":"C45H80NO7P","InChI Key":"","Comment":""},{"Metabolite":"PE (p-40:6) or PE (o-40:7)","Identifier":"6.1_774.54","Batch m/z":"774.5443","Batch RT":"6.054","Adduct":"[M-H]-","Formula":"C45H78NO7P","InChI Key":"FIJFPUAJUDAZEY-MNDXXDKYSA-N","Comment":"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","Batch m/z":"772.5281","Batch RT":"5.351","Adduct":"[M-H]-","Formula":"C45H76NO7P","InChI Key":"","Comment":""},{"Metabolite":"PG (34:2)","Identifier":"4.32_745.50","Batch m/z":"745.5023","Batch RT":"4.439","Adduct":"[M-H]- A","Formula":"C40H75O10P","InChI Key":"VCYYBLIRAQBPTM-GDNUZSQHSA-N","Comment":""},{"Metabolite":"PI (34:1)","Identifier":"5.06_835.53","Batch m/z":"835.5342","Batch RT":"4.919","Adduct":"[M-H]-","Formula":"C43H81O13P","InChI Key":"PDLAMJKMOKWLAJ-AGORXRROSA-N","Comment":""},{"Metabolite":"PI (34:2)","Identifier":"4.6_833.52","Batch m/z":"833.5186","Batch RT":"4.158","Adduct":"[M-H]-","Formula":"C43H79O13P","InChI Key":"ZPUUVEHXYAPJAQ-KOHXHNRGSA-N","Comment":"GPIns(16:0/18:2(2E,4E))"},{"Metabolite":"PI (36:2)","Identifier":"5.16_861.55","Batch m/z":"861.5499","Batch RT":"4.658","Adduct":"[M-H]-","Formula":"C45H83O13P","InChI Key":"KZVRAFHIKMDULK-PDPKURFXSA-N","Comment":"GPIns(18:0/18:2(2E,4E))"},{"Metabolite":"PI (36:4)","Identifier":"4.48_857.52","Batch m/z":"857.5186","Batch RT":"4.386","Adduct":"[M-H]-","Formula":"C45H79O13P","InChI Key":"WPXXYOUAQYYXER-BFRKKRKTSA-N","Comment":"GPIns(16:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"PI (38:4)","Identifier":"5.07_885.55","Batch m/z":"885.5499","Batch RT":"4.558","Adduct":"[M-H]-","Formula":"C47H83O13P","InChI Key":"KRTOMQDUKGRFDJ-MWZLTEOLSA-N","Comment":"GPIns(18:0/20:4(5E,8E,11E,14E))"},{"Metabolite":"SM (d32:1)","Identifier":"4.26_719.53","Batch m/z":"733.5496","Batch RT":"4.316","Adduct":"[M+HCOO]-","Formula":"C37H75N2O6P","InChI Key":"KYICBZWZQPCUMO-PSALXKTOSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d34:0)","Identifier":"5.16_749.58","Batch m/z":"763.5966","Batch RT":"5.035","Adduct":"[M+HCOO]-","Formula":"C39H81N2O6P","InChI Key":"QHZIGNLCLJPLCU-QPPIDDCLSA-N","Comment":""},{"Metabolite":"SM (d34:1)","Identifier":"4.8_747.57","Batch m/z":"761.5809","Batch RT":"4.785","Adduct":"[M+HCOO]-","Formula":"C39H79N2O6P","InChI Key":"RWKUXQNLWDTSLO-GWQJGLRPSA-N","Comment":""},{"Metabolite":"SM (d34:2)","Identifier":"4.35_745.55","Batch m/z":"759.5653","Batch RT":"4.415","Adduct":"[M+HCOO]-","Formula":"C39H77N2O6P","InChI Key":"YLWSJLLZUHSIEA-CKSUKHGVSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d36:1)","Identifier":"5.42_765.57 _5.56_775.6","Batch m/z":"765.5673 _789.6128","Batch RT":"5.568","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C41H83N2O6P","InChI Key":"LKQLRGMMMAHREN-YJFXYUILSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d36:2)","Identifier":"4.87_763.55 _5.01_773.58","Batch m/z":"763.5534 _787.5971","Batch RT":"4.902","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C41H81N2O6P","InChI Key":"NBEADXWAAWCCDG-QDDWGVBQSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d38:0)","Identifier":"6.36_805.64","Batch m/z":"819.6563","Batch RT":"6.209","Adduct":"[M+HCOO]-","Formula":"C43H89N2O6P","InChI Key":"UGRZESKDAPEULH-ACEXITHZSA-N","Comment":""},{"Metabolite":"SM (d38:1)","Identifier":"6.11_793.60 _6.27_803.63","Batch m/z":"793.5987 _817.644","Batch RT":"6.286","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C43H87N2O6P","InChI Key":"AADLTHQNYQJHQV-SVLGDMRNSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d38:2)","Identifier":"5.71_801.61","Batch m/z":"815.6284","Batch RT":"5.667","Adduct":"[M+HCOO]-","Formula":"C43H85N2O6P","InChI Key":"MDRFMTLYKHBJTF-NQYLGBTJSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d39:1)","Identifier":"6.63_817.64","Batch m/z":"831.6571","Batch RT":"6.576","Adduct":"[M+HCOO]-","Formula":"C44H89N2O6P","InChI Key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N","Comment":""},{"Metabolite":"SM (d40:1)","Identifier":"6.80_821.63 _6.97_831.66","Batch m/z":"821.6302 _845.6748","Batch RT":"6.925","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C45H91N2O6P","InChI Key":"FJJANLYCZUNFSE-QVMKKYBKSA-N","Comment":""},{"Metabolite":"SM (d40:2) A","Identifier":"6.11_829.64","Batch m/z":"843.658","Batch RT":"6.223","Adduct":"[M+HCOO]- A","Formula":"C45H89N2O6P","InChI Key":"FOULCGVQZYQEQM-DNXGLLHMSA-N","Comment":""},{"Metabolite":"SM (d40:2) B","Identifier":"6.35_829.64","Batch m/z":"843.658","Batch RT":"6.329","Adduct":"[M+HCOO]- B","Formula":"C45H89N2O6P","InChI Key":"VBFKEZGCUWHGSK-ADSSWVSQSA-N","Comment":""},{"Metabolite":"SM (d41:1)","Identifier":"7.13_835.64 _7.22_845.67","Batch m/z":"835.6439 _859.6893","Batch RT":"7.259","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C46H93N2O6P","InChI Key":"SXZWBNWTCVLZJN-NMIJJABPSA-N","Comment":""},{"Metabolite":"SM (d41:2)","Identifier":"6.51_833.63 _6.72_843.66","Batch m/z":"833.6282 _857.6745","Batch RT":"6.659","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C46H91N2O6P","InChI Key":"JBDGKEXQKCCQFK-JWQIMADESA-N","Comment":"no MSMS"},{"Metabolite":"SM (d42:0)","Identifier":"7.69_861.71","Batch m/z":"875.7218","Batch RT":"7.609","Adduct":"[M+HCOO]-","Formula":"C47H97N2O6P","InChI Key":"SMJLGESYPKPRNU-CRCOQUFZSA-N","Comment":""},{"Metabolite":"SM (d42:1)","Identifier":"7.45_849.66 _7.62_859.69","Batch m/z":"849.6615 _873.7061","Batch RT":"7.607","Adduct":"[M+Cl]- _[M+HCOO]-","Formula":"C47H95N2O6P","InChI Key":"QEDPUVGSSDPBMD-XTAIVQBESA-N","Comment":""},{"Metabolite":"SM (d42:2) A","Identifier":"6.76_847.65 _6.93_857.67","Batch m/z":"847.6463 _871.69","Batch RT":"6.859","Adduct":"[M+Cl]- _[M+HCOO]- A","Formula":"C47H93N2O6P","InChI Key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Comment":"no MSMS"},{"Metabolite":"SM (d42:2) B","Identifier":"6.90_857.67","Batch m/z":"871.69","Batch RT":"7.019","Adduct":"[M+HCOO]- B","Formula":"C47H93N2O6P","InChI Key":"DACOGJMBYLZYDH-GXJPFUDISA-N","Comment":""},{"Metabolite":"SM (d42:3) A","Identifier":"6.19_845.63","Batch m/z":"845.6299","Batch RT":"5.873","Adduct":"[M+Cl]- A","Formula":"C47H91N2O6P","InChI Key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N","Comment":"no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-"},{"Metabolite":"SM (d42:3) B","Identifier":"6.35_855.66","Batch m/z":"869.6754","Batch RT":"6.293","Adduct":"[M+HCOO]- B","Formula":"C47H91N2O6P","InChI Key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N","Comment":"no MSMS"},{"Metabolite":"SM (d43:1)","Identifier":"7.67_873.70","Batch m/z":"887.7172","Batch RT":"7.824","Adduct":"[M+HCOO]-","Formula":"C48H97N2O6P","InChI Key":"LXMARZYBSFYVSY-KUQVZNNZSA-N","Comment":""},{"Metabolite":"SM (d44:2)","Identifier":"7.42_885.71","Batch m/z":"899.7218","Batch RT":"7.519","Adduct":"[M+HCOO]-","Formula":"C49H97N2O6P","InChI Key":"YXEXWUZHFGYOHJ-UOJCCMJYSA-N","Comment":""}]
}

}