{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000331","ANALYSIS_ID":"AN000530","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 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",

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Key":"XXWRZIYYFPIQHE-XPAOSYCESA-N"},{"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]-","Comment":"","Formula":"C36H71NO3","InChI Key":"MJQIARGPQMNBGT-WWUCIAQXSA-N"},{"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]-","Comment":"","Formula":"C38H75NO3","InChI Key":"XWBWIAOWSABHFI-NUKVNZTCSA-N"},{"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]-","Comment":"","Formula":"C39H77NO3","InChI Key":"WYSRACVJQVNCRW-PQPBPFPMSA-N"},{"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]-","Comment":"no MSMS","Formula":"C40H81NO3","InChI Key":"SXPRAKSDHOEHIG-ZESVVUHVSA-N"},{"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]-","Comment":"no MSMS","Formula":"C40H79NO3","InChI Key":"KEPQASGDXIEOIL-GLQCRSEXSA-N"},{"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]-","Comment":"","Formula":"C40H77NO3","InChI Key":"HILTUFAERVOALR-MQXYEJFFSA-N"},{"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]-","Comment":"","Formula":"C41H81NO3","InChI Key":"NAJHAHQNQCNWOP-PUYNVXOJSA-N"},{"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]-","Comment":"no MSMS","Formula":"C42H85NO3","InChI Key":"BPLYVSYSBPLDOA-WVILEFPPSA-N"},{"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]-","Comment":"no MSMS","Formula":"C42H83NO3","InChI Key":"ZJVVOYPTFQEGPH-AUTSUKAISA-N"},{"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","Comment":"","Formula":"C42H81NO3","InChI Key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N"},{"Metabolite":"Ceramide (d42:2) B","Identifier":"7.82_682.59 _7.89_692.62","Batch m/z":"682.591 _706.6355","Batch RT":"8.023","Adduct":"[M+Cl]- _[M+HCOO]- B","Comment":"","Formula":"C42H81NO3","InChI Key":"VJSBNBBOSZJDKB-KPEYJIHVSA-N"},{"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]-","Comment":"","Formula":"C43H85NO3","InChI Key":"QHPYSHVSWAOLHS-PVNBSDFKSA-N"},{"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]-","Comment":"","Formula":"C44H87NO3","InChI Key":"CJROVRTUSFQVMR-GVOPMEMSSA-N"},{"Metabolite":"FA (16:0)","Identifier":"3.25_255.23","Batch m/z":"255.233","Batch RT":"2.552","Adduct":"[M-H]-","Comment":"","Formula":"C16H32O2","InChI Key":"IPCSVZSSVZVIGE-UHFFFAOYSA-N"},{"Metabolite":"FA (16:1)","Identifier":"2.71_253.22","Batch m/z":"253.2173","Batch RT":"1.906","Adduct":"[M-H]-","Comment":"","Formula":"C16H30O2","InChI Key":"SECPZKHBENQXJG-FPLPWBNLSA-N"},{"Metabolite":"FA (18:0)","Identifier":"3.82_283.26","Batch m/z":"283.2643","Batch RT":"3.24","Adduct":"[M-H]-","Comment":"","Formula":"C18H36O2","InChI Key":"QIQXTHQIDYTFRH-UHFFFAOYSA-N"},{"Metabolite":"FA (18:1)","Identifier":"3.34_281.25","Batch m/z":"281.2486","Batch RT":"2.768","Adduct":"[M-H]-","Comment":"","Formula":"C18H34O2","InChI Key":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N"},{"Metabolite":"FA (18:2)","Identifier":"2.94_279.23","Batch m/z":"279.2331","Batch RT":"2.138","Adduct":"[M-H]-","Comment":"no MSMS","Formula":"C18H32O2","InChI Key":"JBYXPOFIGCOSSB-XBLVEGMJSA-N"},{"Metabolite":"FA (20:4)","Identifier":"2.85_303.23","Batch m/z":"303.233","Batch RT":"2.022","Adduct":"[M-H]-","Comment":"","Formula":"C20H32O2","InChI Key":"YZXBAPSDXZZRGB-DOFZRALJSA-N"},{"Metabolite":"FA (22:4)","Identifier":"3.27_331.26","Batch m/z":"331.2643","Batch RT":"2.745","Adduct":"[M-H]-","Comment":"","Formula":"C22H36O2","InChI Key":"TWSWSIQAPQLDBP-DOFZRALJSA-N"},{"Metabolite":"GlcCer (d38:1)","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]-","Comment":"","Formula":"C44H85NO8","InChI Key":"DFELABABMXOKTD-IYFIADHGSA-N"},{"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]-","Comment":"no MSMS","Formula":"C46H89NO8","InChI Key":"YIGARKIIFOHVPF-YAEABVQUSA-N"},{"Metabolite":"GlcCer 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(16:0)","Identifier":"1.55_540.33","Batch m/z":"554.3464","Batch RT":"1.596","Adduct":"[M+HCOO]-","Comment":"","Formula":"C24H50NO7P","InChI Key":"ASWBNKHCZGQVJV-HSZRJFAPSA-N"},{"Metabolite":"LPC (18:0) A","Identifier":"2.17_568.36","Batch m/z":"582.3778","Batch RT":"2.402","Adduct":"[M+HCOO]- A","Comment":"","Formula":"C26H54NO7P","InChI Key":"IHNKQIMGVNPMTC-RUZDIDTESA-N"},{"Metabolite":"LPC (18:0) B","Identifier":"2.36_568.36","Batch m/z":"582.3777","Batch RT":"2.409","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C26H54NO7P","InChI Key":"IHNKQIMGVNPMTC-RUZDIDTESA-N"},{"Metabolite":"LPC (18:1)","Identifier":"1.71_566.35","Batch m/z":"580.362","Batch RT":"1.735","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C26H52NO7P","InChI Key":"YAMUFBLWGFFICM-PTGWMXDISA-N"},{"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]-","Comment":"","Formula":"C26H50NO7P","InChI 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(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]-","Comment":"","Formula":"C41H78NO8P","InChI Key":"JLPULHDHAOZNQI-ZTIMHPMXSA-N"},{"Metabolite":"PC (34:3)","Identifier":"4.65_800.54","Batch m/z":"814.5601","Batch RT":"4.658","Adduct":"[M+HCOO]-","Comment":"matched from Neg mode","Formula":"C40H80NO8P","InChI Key":"CNNSEHUKQJCGTE-UPPWDXJYSA-N"},{"Metabolite":"PC (34:4)","Identifier":"4.51_798.53","Batch m/z":"812.5448","Batch RT":"4.508","Adduct":"[M+HCOO]-","Comment":"","Formula":"C42H76NO8P","InChI Key":"YWDDIWXKFJEMKF-JTZVLWBESA-N"},{"Metabolite":"PC (35:1)","Identifier":"6.06_818.59","Batch m/z":"832.6072","Batch RT":"6.016","Adduct":"[M+HCOO]-","Comment":"matched from Neg mode","Formula":"C43H84NO8P","InChI Key":"MFHIZGSSDZJFKD-IYEJTHTFSA-N"},{"Metabolite":"PC (35:2)","Identifier":"5.56_816.58","Batch m/z":"830.5917","Batch 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MSMS","Formula":"C45H82NO8P","InChI Key":"QRPUCJXFPYFTMB-FBFLODOBSA-N"},{"Metabolite":"PC (38:2)","Identifier":"6.49_858.62","Batch m/z":"872.6381","Batch RT":"6.384","Adduct":"[M+HCOO]-","Comment":"GPCho(18:2(2E,4E)/20:0)","Formula":"C46H88NO8P","InChI Key":"KXXLFCAPKGRXBT-FMJYHZMHSA-N"},{"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]-","Comment":"","Formula":"C46H86NO8P","InChI Key":"OJHJKEBRZSDTTL-VHWCKNCUSA-N"},{"Metabolite":"PC (38:4)","Identifier":"5.79_854.59","Batch m/z":"868.6074","Batch RT":"5.795","Adduct":"[M+HCOO]- A","Comment":"GPCho(16:0/22:4(7Z,10Z,13Z,16Z))","Formula":"C46H84NO8P","InChI Key":"PSVRFUPOQYJOOZ-QNPWAGBNSA-N"},{"Metabolite":"PC (38:5) A","Identifier":"5.16_852.58","Batch m/z":"866.5922","Batch RT":"5.108","Adduct":"[M+HCOO]- A","Comment":"GPCho(18:1(11E)/20:4(5E,8E,11E,14E))","Formula":"C46H82NO8P","InChI Key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N"},{"Metabolite":"PC (38:5) B","Identifier":"5.18_852.58","Batch m/z":"866.5916","Batch RT":"5.186","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C46H82NO8P","InChI Key":"YLWBKBDNHWQEFU-YJXJLLHLSA-N"},{"Metabolite":"PC (38:6)","Identifier":"4.95_850.56","Batch m/z":"864.5761","Batch RT":"4.908","Adduct":"[M+HCOO]-","Comment":"GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C46H80NO8P","InChI Key":"PLZBTDKJYHXIEW-DZUXOTHRSA-N"},{"Metabolite":"PC (40:4)","Identifier":"6.29_882.62","Batch m/z":"896.6381","Batch RT":"6.22","Adduct":"[M+HCOO]-","Comment":"GPCho(18:0/22:4(7Z,10Z,13Z,16Z))","Formula":"C48H88NO8P","InChI Key":"QQIYXJBHMDYXHH-NMUBDWGHSA-N"},{"Metabolite":"PC (40:5) A","Identifier":"5.76_880.61","Batch m/z":"894.623","Batch RT":"5.845","Adduct":"[M+HCOO]- A","Comment":"GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z))","Formula":"C48H86NO8P","InChI Key":"LJFKFKIYUJNFPZ-ZLFSCUDPSA-N"},{"Metabolite":"PC (40:5) B","Identifier":"5.86_880.61","Batch m/z":"894.6219","Batch RT":"5.995","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C48H86NO8P","InChI Key":"LJFKFKIYUJNFPZ-ZLFSCUDPSA-N"},{"Metabolite":"PC (40:6) A","Identifier":"5.12_878.59","Batch m/z":"892.6076","Batch RT":"5.558","Adduct":"[M+HCOO]- A","Comment":"","Formula":"C48H84NO8P","InChI Key":"FYVNIFOYDIIODX-KNKJIUSSSA-N"},{"Metabolite":"PC (40:6) B","Identifier":"5.43_868.56 _5.55_878.59","Batch m/z":"868.5622 _892.6076","Batch RT":"5.551","Adduct":"[M+Cl]- _[M+HCOO]- B","Comment":"GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C48H84NO8P","InChI Key":"FYVNIFOYDIIODX-KNKJIUSSSA-N"},{"Metabolite":"PC (40:7)","Identifier":"4.88_876.58","Batch m/z":"890.5905","Batch RT":"4.846","Adduct":"[M+HCOO]-","Comment":"","Formula":"C48H82NO8P","InChI Key":"BPUROMFCPFGBOT-ZEGPSQTJSA-N"},{"Metabolite":"PC (40:8)","Identifier":"4.59_874.56","Batch m/z":"888.5756","Batch RT":"4.558","Adduct":"[M+HCOO]-","Comment":"GPCho(20:4(5E,8E,11E,14E)/20:4(5E,8E,11E,14E))","Formula":"C48H80NO8P","InChI Key":"BFCSBEFTXQRIOJ-IMYLGOOQSA-N"},{"Metabolite":"PC (o-32:0)","Identifier":"6.04_764.58","Batch m/z":"778.5936","Batch RT":"6.029","Adduct":"[M+HCOO]-","Comment":"","Formula":"C40H82NO7P","InChI Key":"SVWBXNAUENUONE-LDLOPFEMSA-N"},{"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]-","Comment":"","Formula":"C40H80NO7P","InChI Key":"KEVGQWGZKKFGDC-JCUPVDEDSA-N"},{"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]-","Comment":"no MSMS","Formula":"C42H84NO7P","InChI Key":"QCGUXAIDEOWPBV-SNKLRXETSA-N"},{"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","Comment":"no MSMS","Formula":"C42H82NO7P","InChI Key":"MBRHHFWRXQYYAN-RTVLTNFHSA-N"},{"Metabolite":"PC (p-34:1) or PC (o-34:2) B","Identifier":"6.05_788.58","Batch m/z":"802.5968","Batch 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(p-36:4) or PC (o-36:5) A","Identifier":"5.23_800.84","Batch m/z":"814.554","Batch RT":"5.046","Adduct":"[M+Cl]- A","Comment":"no MSMS","Formula":"C44H80NO7P","InChI Key":"IOYKZPNDXIIXLN-LOQSCQKMSA-N"},{"Metabolite":"PC (p-36:4) or PC (o-36:5) B","Identifier":"5.4_810.57","Batch m/z":"824.5811","Batch RT":"5.26","Adduct":"[M+HCOO]- B","Comment":"no MSMS","Formula":"C44H80NO7P","InChI Key":"IOYKZPNDXIIXLN-LOQSCQKMSA-N"},{"Metabolite":"PC (p-38:3) or PC (o-38:4)","Identifier":"6.13_840.61","Batch m/z":"854.6281","Batch RT":"6.136","Adduct":"[M+HCOO]-","Comment":"GPCho(17:0/20:4(5E,8E,11E,14E))","Formula":"C46H86NO7P","InChI Key":"GWBOVQHRCURSPU-QMFAPAEZSA-N"},{"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","Comment":"no MSMS","Formula":"C46H84NO7P","InChI Key":"DBQMOXDLWKVKKG-REWQMPQJSA-N"},{"Metabolite":"PC (p-38:4) or PC (o-38:5) B","Identifier":"5.88_838.60","Batch m/z":"852.6119","Batch 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(36:4)","Identifier":"5.3_738.51","Batch m/z":"738.5079","Batch RT":"5.166","Adduct":"[M-H]-","Comment":"GPEtn(16:0/20:4(5E,8E,11E,14E))","Formula":"C41H74NO8P","InChI Key":"DUQDVNACTOXOJA-KTKXOIIHSA-N"},{"Metabolite":"PE (38:2)","Identifier":"5.88_770.57","Batch m/z":"770.5705","Batch RT":"5.841","Adduct":"[M-H]-","Comment":"GPEtn(18:2(2E,4E)/20:0)","Formula":"C43H82NO8P","InChI Key":"CLPMAPXZURYSNH-CNBLIUODSA-N"},{"Metabolite":"PE (38:4) A","Identifier":"5.11_766.54","Batch m/z":"766.5392","Batch RT":"5.138","Adduct":"[M-H]- A","Comment":"GPEtn(18:0/20:4(5E,8E,11E,14E))","Formula":"C43H78NO8P","InChI Key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N"},{"Metabolite":"PE (38:4) B","Identifier":"5.93_766.54","Batch m/z":"766.5392","Batch RT":"5.934","Adduct":"[M-H]- B","Comment":"no MSMS","Formula":"C43H78NO8P","InChI Key":"ANRKEHNWXKCXDB-BHFWLYLHSA-N"},{"Metabolite":"PE (38:6)","Identifier":"5.11_762.51","Batch m/z":"762.5079","Batch RT":"4.985","Adduct":"[M-H]-","Comment":"GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C43H74NO8P","InChI Key":"VRBJSZDBPQLNEM-PFTGJCAASA-N"},{"Metabolite":"PE (38:7)","Identifier":"4.60_760.49","Batch m/z":"760.4918","Batch RT":"4.61","Adduct":"[M-H]-","Comment":"","Formula":"C43H72NO8P","InChI Key":"PMUXXFUNXMXIFC-OOPCQFHCSA-N"},{"Metabolite":"PE (40:6)","Identifier":"4.96_790.54","Batch m/z":"790.5392","Batch RT":"5.058","Adduct":"[M-H]-","Comment":"no MSMS","Formula":"C45H78NO8P","InChI Key":"FEABWDMFZNBFCT-KUVQHVNNSA-N"},{"Metabolite":"PE (40:8)","Identifier":"4.73_786.51","Batch m/z":"786.5076","Batch RT":"4.739","Adduct":"[M-H]-","Comment":"","Formula":"","InChI Key":""},{"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]-","Comment":"PE(P-16:0/18:1(11E))","Formula":"C39H76NO7P","InChI Key":""},{"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]-","Comment":"PE(P-16:0/18:2(2E,4E))","Formula":"C39H74NO7P","InChI Key":""},{"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]-","Comment":"PE(P-18:0/18:1(11E))","Formula":"C41H80NO7P","InChI Key":""},{"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]-","Comment":"PE(P-18:0/18:2(2E,4E))","Formula":"C41H78NO7P","InChI Key":"XVXISDREVDGQPX-PISDLAQISA-N"},{"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]-","Comment":"PE(P-16:0/20:4(5E,8E,11E,14E))","Formula":"C41H74NO7P","InChI Key":"UUYSKERSKRMYME-MAIXUNBTSA-N"},{"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]-","Comment":"PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Formula":"C41H72NO7P","InChI Key":"RLLOITCRNQRGJD-DFAKUSJGSA-N"},{"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]-","Comment":"","Formula":"C43H82NO7P","InChI Key":""},{"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]-","Comment":"","Formula":"C43H80NO7P","InChI Key":""},{"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]-","Comment":"PE(P-18:0/20:4(5E,8E,11E,14E))","Formula":"C43H78NO7P","InChI Key":"URPXXNCTXCOATD-FXMFQVEGSA-N"},{"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]-","Comment":"no MSMS","Formula":"C43H76NO7P","InChI Key":"KCNBSSYOJRUKOM-JALPNNRCSA-N"},{"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]-","Comment":"PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C43H74NO7P","InChI Key":"WVGALBKSWOUIEZ-XNHMFJFDSA-N"},{"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]-","Comment":"PE(P-20:0/20:4(5E,8E,11E,14E))","Formula":"C45H82NO7P","InChI Key":""},{"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]-","Comment":"","Formula":"C45H80NO7P","InChI Key":""},{"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]-","Comment":"PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C45H78NO7P","InChI Key":"FIJFPUAJUDAZEY-MNDXXDKYSA-N"},{"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]-","Comment":"","Formula":"C45H76NO7P","InChI Key":""},{"Metabolite":"PG (34:2) A","Identifier":"4.32_745.50","Batch m/z":"745.5023","Batch RT":"4.439","Adduct":"[M-H]-","Comment":"","Formula":"C40H75O10P","InChI Key":"VCYYBLIRAQBPTM-GDNUZSQHSA-N"},{"Metabolite":"PG (40:8)","Identifier":"3.89_817.50","Batch m/z":"817.5019","Batch RT":"4.007","Adduct":"[M-H]-","Comment":"","Formula":"C46H75O10P","InChI Key":"GMXYXYLCBAOPHA-KNVYJNGISA-N"},{"Metabolite":"PI (32:1)","Identifier":"4.47_807.5","Batch m/z":"807.5028","Batch RT":"4.336","Adduct":"[M-H]-","Comment":"","Formula":"C41H77O13P","InChI Key":"RNXWIPLNUTUDRT-YHSIYXGOSA-N"},{"Metabolite":"PI (34:2)","Identifier":"4.6_833.52","Batch m/z":"833.5186","Batch RT":"4.158","Adduct":"[M-H]-","Comment":"GPIns(16:0/18:2(2E,4E))","Formula":"C43H79O13P","InChI Key":"ZPUUVEHXYAPJAQ-KOHXHNRGSA-N"},{"Metabolite":"PI (36:2)","Identifier":"5.16_861.55","Batch m/z":"861.5499","Batch RT":"4.658","Adduct":"[M-H]-","Comment":"GPIns(18:0/18:2(2E,4E))","Formula":"C45H83O13P","InChI Key":"KZVRAFHIKMDULK-PDPKURFXSA-N"},{"Metabolite":"PI (36:4)","Identifier":"4.48_857.52","Batch m/z":"857.5186","Batch RT":"4.386","Adduct":"[M-H]-","Comment":"GPIns(16:0/20:4(5E,8E,11E,14E))","Formula":"C45H79O13P","InChI Key":"WPXXYOUAQYYXER-BFRKKRKTSA-N"},{"Metabolite":"PI (38:4)","Identifier":"5.07_885.55","Batch m/z":"885.5499","Batch RT":"4.558","Adduct":"[M-H]-","Comment":"GPIns(18:0/20:4(5E,8E,11E,14E))","Formula":"C47H83O13P","InChI Key":"KRTOMQDUKGRFDJ-MWZLTEOLSA-N"},{"Metabolite":"SM (d32:1)","Identifier":"4.26_719.53","Batch m/z":"733.5496","Batch RT":"4.316","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C37H75N2O6P","InChI Key":"KYICBZWZQPCUMO-PSALXKTOSA-N"},{"Metabolite":"SM (d33:1)","Identifier":"4.56_733.55","Batch m/z":"747.5653","Batch RT":"4.453","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C38H77N2O6P","InChI Key":"LQINJRUGTUOHGS-YPDYIYJKSA-N"},{"Metabolite":"SM (d34:0)","Identifier":"5.16_749.58","Batch m/z":"763.5966","Batch RT":"5.035","Adduct":"[M+HCOO]-","Comment":"","Formula":"C39H81N2O6P","InChI Key":"QHZIGNLCLJPLCU-QPPIDDCLSA-N"},{"Metabolite":"SM (d34:1)","Identifier":"4.8_747.57","Batch m/z":"761.5809","Batch RT":"4.785","Adduct":"[M+HCOO]-","Comment":"","Formula":"C39H79N2O6P","InChI Key":"RWKUXQNLWDTSLO-GWQJGLRPSA-N"},{"Metabolite":"SM (d34:2)","Identifier":"4.35_745.55","Batch m/z":"759.5653","Batch RT":"4.415","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C39H77N2O6P","InChI Key":"YLWSJLLZUHSIEA-CKSUKHGVSA-N"},{"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]-","Comment":"no MSMS","Formula":"C41H83N2O6P","InChI Key":"LKQLRGMMMAHREN-YJFXYUILSA-N"},{"Metabolite":"SM (d36:2)","Identifier":"4.87_763.55","Batch m/z":"763.5534","Batch RT":"4.885","Adduct":"[M+Cl]-","Comment":"Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-","Formula":"C41H81N2O6P","InChI Key":"NBEADXWAAWCCDG-QDDWGVBQSA-N"},{"Metabolite":"SM (d38:0)","Identifier":"6.36_805.64","Batch m/z":"819.6563","Batch RT":"6.209","Adduct":"[M+HCOO]-","Comment":"","Formula":"C43H89N2O6P","InChI Key":"UGRZESKDAPEULH-ACEXITHZSA-N"},{"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]-","Comment":"no MSMS","Formula":"C43H87N2O6P","InChI Key":"AADLTHQNYQJHQV-SVLGDMRNSA-N"},{"Metabolite":"SM (d39:1)","Identifier":"6.63_817.64","Batch m/z":"831.6571","Batch RT":"6.576","Adduct":"[M+HCOO]-","Comment":"","Formula":"C44H89N2O6P","InChI Key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N"},{"Metabolite":"SM (d40:0)","Identifier":"7.26_833.67","Batch m/z":"847.6905","Batch RT":"7.239","Adduct":"[M+HCOO]-","Comment":"","Formula":"C45H93N2O6P","InChI Key":"FONAXCRWZQFJHY-JCGOJSMZSA-N"},{"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]-","Comment":"","Formula":"C45H91N2O6P","InChI Key":"FJJANLYCZUNFSE-QVMKKYBKSA-N"},{"Metabolite":"SM (d40:2) A","Identifier":"6.11_829.64","Batch m/z":"843.658","Batch RT":"6.223","Adduct":"[M+HCOO]- A","Comment":"","Formula":"C45H89N2O6P","InChI Key":"FOULCGVQZYQEQM-DNXGLLHMSA-N"},{"Metabolite":"SM (d40:2) B","Identifier":"6.35_829.64","Batch m/z":"843.658","Batch RT":"6.329","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C45H89N2O6P","InChI Key":"VBFKEZGCUWHGSK-ADSSWVSQSA-N"},{"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]-","Comment":"","Formula":"C46H93N2O6P","InChI Key":"SXZWBNWTCVLZJN-NMIJJABPSA-N"},{"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]-","Comment":"no MSMS","Formula":"C46H91N2O6P","InChI Key":"JBDGKEXQKCCQFK-JWQIMADESA-N"},{"Metabolite":"SM (d42:0)","Identifier":"7.69_861.71","Batch m/z":"875.7218","Batch RT":"7.609","Adduct":"[M+HCOO]-","Comment":"","Formula":"C47H97N2O6P","InChI Key":"SMJLGESYPKPRNU-CRCOQUFZSA-N"},{"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]-","Comment":"","Formula":"C47H95N2O6P","InChI Key":"QEDPUVGSSDPBMD-XTAIVQBESA-N"},{"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","Comment":"no MSMS","Formula":"C47H93N2O6P","InChI Key":"DACOGJMBYLZYDH-GXJPFUDISA-N"},{"Metabolite":"SM (d42:2) B","Identifier":"6.90_857.67","Batch m/z":"871.69","Batch RT":"7.019","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C47H93N2O6P","InChI Key":"DACOGJMBYLZYDH-GXJPFUDISA-N"},{"Metabolite":"SM (d42:3) A","Identifier":"6.19_845.63","Batch m/z":"845.6299","Batch RT":"5.873","Adduct":"[M+Cl]-","Comment":"no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-","Formula":"C47H91N2O6P","InChI Key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N"},{"Metabolite":"SM (d42:3) B","Identifier":"6.35_855.66","Batch m/z":"869.6754","Batch RT":"6.293","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C47H91N2O6P","InChI Key":"TXFLWJQVQCDUDZ-BRUGZULGSA-N"},{"Metabolite":"SM (d43:1)","Identifier":"7.67_873.70","Batch m/z":"887.7172","Batch RT":"7.824","Adduct":"[M+HCOO]-","Comment":"","Formula":"C48H97N2O6P","InChI Key":"LXMARZYBSFYVSY-KUQVZNNZSA-N"},{"Metabolite":"SM (d43:2)","Identifier":"7.23_871.69","Batch m/z":"885.7061","Batch RT":"7.108","Adduct":"[M+HCOO]-","Comment":"","Formula":"C48H95N2O6P","InChI Key":"PBROMOQAZGFDHQ-GPQOMLTASA-N"}]
}

}