{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000328","ANALYSIS_ID":"AN000524","VERSION":"1","CREATED_ON":"January 15, 2016, 12:53 pm"},

"PROJECT":{"PROJECT_TITLE":"Primary metabolites at different points along dog gastrointestinal tract","PROJECT_SUMMARY":"This experiment tests the primary metabolites at four different points along the gastrointestinal tract of a dog. The four points being tested were the duodenum, ileum, colon, and rectum.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","FUNDING_SOURCE":"U24DK097154"},

"STUDY":{"STUDY_TITLE":"Primary metabolites at different points along dog gastrointestinal tract (RP chromatography)","STUDY_SUMMARY":"This experiment tests the primary metabolites at four different points along the gastrointestinal tract of a dog. The four points being tested were the duodenum, ileum, colon, and rectum.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","NUM_GROUPS":"8","TOTAL_SUBJECTS":"48"},

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

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

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

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"UPLC","CHROMATOGRAPHY_TYPE":"CSH","INSTRUMENT_NAME":"Unspecified","COLUMN_NAME":"Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) 1.7um Pre-Column","FLOW_GRADIENT":"15% B to 99% B","FLOW_RATE":"0.6 mL/min","COLUMN_TEMPERATURE":"65 C","METHODS_FILENAME":"Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf","SOLVENT_A":"60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid","SOLVENT_B":"9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid","COLUMN_PRESSURE":"450-850 bar","INTERNAL_STANDARD":"See data dictionary","RETENTION_TIME":"See data dictionary","SAMPLE_INJECTION":"1.67 uL","ANALYTICAL_TIME":"13 min","CAPILLARY_VOLTAGE":"3500","TIME_PROGRAM":"15 min","WEAK_WASH_SOLVENT_NAME":"Isopropanol","WEAK_WASH_VOLUME":"5 seconds","STRONG_WASH_SOLVENT_NAME":"Isopropanol","TARGET_SAMPLE_TEMPERATURE":"Autosampler temp 4 C","RANDOMIZATION_ORDER":"Excel"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"WCMC Metabolomics Core","DETECTOR_TYPE":"TOF MCP","SOFTWARE_VERSION":"MassHunter","DATA_FORMAT":".d"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 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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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":"8.424","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":"7.742","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":"7.95","Adduct":"[M+Cl]- _[M+HCOO]- B","Comment":"no MSMS","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":"8.8","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"","Formula":"C43H85NO3","InChI 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Key":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N"},{"Metabolite":"FA (18:2)","Identifier":"2.94_279.23","Batch m/z":"279.2331","Batch RT":"2.033","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":"1.917","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":"2.64","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":"6.419","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":"7.118","Adduct":"[M+Cl]- 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matches [M+Cl]-","Formula":"C40H77NO9","InChI Key":"YYILQTLJZBSOCA-IMJQGFQJSA-N"},{"Metabolite":"LPC (16:0)","Identifier":"1.46_530.30 _1.55_540.33","Batch m/z":"530.3016 _554.3464","Batch RT":"1.563","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"","Formula":"C24H50NO7P","InChI Key":"ASWBNKHCZGQVJV-HSZRJFAPSA-N"},{"Metabolite":"LPC (16:1)","Identifier":"1.12_538.32","Batch m/z":"552.3307","Batch RT":"1.13","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C24H48NO7P","InChI Key":"LFUDDCMNKWEORN-ZXEGGCGDSA-N"},{"Metabolite":"LPC (18:0) A","Identifier":"2.17_568.36","Batch m/z":"582.3778","Batch RT":"2.38","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":"2.387","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 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Key":"GJTDRNFWIDPARY-GTPZACKGSA-N"},{"Metabolite":"LPC (20:2)","Identifier":"1.88_592.36","Batch m/z":"606.3771","Batch RT":"1.904","Adduct":"[M+HCOO]-","Comment":"","Formula":"C28H54NO7P","InChI Key":"YYQVCMMXPIJVHY-ZOIJLGJPSA-N"},{"Metabolite":"LPC (20:3)","Identifier":"1.48_590.35","Batch m/z":"604.3619","Batch RT":"1.496","Adduct":"[M+HCOO]-","Comment":"","Formula":"C28H52NO7P","InChI Key":"BBNHCUBQEQJHIG-FZZJNMCHSA-N"},{"Metabolite":"LPE (16:0)","Identifier":"1.6_452.28","Batch m/z":"452.2782","Batch RT":"1.629","Adduct":"[M-H]-","Comment":"","Formula":"C21H44NO7P","InChI Key":"CKPBBEOJHAPPBT-HXUWFJFHSA-N"},{"Metabolite":"LPE (18:2)","Identifier":"1.31_476.28","Batch m/z":"476.2783","Batch RT":"1.33","Adduct":"[M-H]-","Comment":"no MSMS","Formula":"C23H44NO7P","InChI Key":"DBHKHNGBVGWQJE-USWSLJGRSA-N"},{"Metabolite":"LPE (20:4)","Identifier":"1.28_500.28","Batch m/z":"500.2784","Batch RT":"1.296","Adduct":"[M-H]-","Comment":"","Formula":"C25H44NO7P","InChI Key":"JPNPIRVRGLGTRE-YSKCIPFOSA-N"},{"Metabolite":"LPE (22:6)","Identifier":"1.22_524.28","Batch m/z":"524.2785","Batch RT":"1.238","Adduct":"[M-H]-","Comment":"no MSMS","Formula":"C27H44NO7P","InChI Key":"XEVRBOQZSXWGQO-PAUXXPOVSA-N"},{"Metabolite":"PC (32:0)","Identifier":"5.65_778.56","Batch m/z":"768.5382 _792.5761","Batch RT":"5.456","Adduct":"[M+HCOO]-","Comment":"GPCho(16:0/16:0)","Formula":"C40H80NO8P","InChI Key":"KILNVBDSWZSGLL-KXQOOQHDSA-N"},{"Metabolite":"PC (32:1)","Identifier":"5.09_776.54","Batch m/z":"790.5604","Batch RT":"4.894","Adduct":"[M+HCOO]-","Comment":"GPCho(16:0/16:1(7Z))","Formula":"C40H78NO8P","InChI Key":"QIBZFHLFHCIUOT-NPBIGWJUSA-N"},{"Metabolite":"PC (32:2)","Identifier":"4.56_774.53","Batch m/z":"788.5442","Batch RT":"4.5","Adduct":"[M+HCOO]-","Comment":"GPCho(14:0/18:2(2E,4E))","Formula":"C40H76NO8P","InChI Key":"GPWHCUUIQMGELX-VHQDNGOZSA-N"},{"Metabolite":"PC (33:1)","Identifier":"5.4_790.56","Batch m/z":"804.5761","Batch 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(36:4) A","Identifier":"4.81_826.56","Batch m/z":"840.5761","Batch RT":"4.744","Adduct":"[M+HCOO]- A","Comment":"GPCho(16:0/20:4(5E,8E,11E,14E))","Formula":"C44H80NO8P","InChI Key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N"},{"Metabolite":"PC (36:4) B","Identifier":"5.12_826.56","Batch m/z":"840.5761","Batch RT":"4.928","Adduct":"[M+HCOO]- B","Comment":"GPCho(16:0/20:4(5E,8E,11E,14E))","Formula":"C44H80NO8P","InChI Key":"IIZPXYDJLKNOIY-JXPKJXOSSA-N"},{"Metabolite":"PC (36:5) A","Identifier":"4.29_824.54","Batch m/z":"838.5599","Batch RT":"4.4","Adduct":"[M+HCOO]- A","Comment":"","Formula":"C44H78NO8P","InChI Key":"DYDDZDMJSQYFGN-OIVUZXIWSA-N"},{"Metabolite":"PC (36:5) B","Identifier":"4.67_824.54","Batch m/z":"838.5599","Batch RT":"4.65","Adduct":"[M+HCOO]- B","Comment":"no MSMS","Formula":"C44H78NO8P","InChI Key":"DYDDZDMJSQYFGN-OIVUZXIWSA-N"},{"Metabolite":"PC (37:2)","Identifier":"6.22_844.61","Batch m/z":"858.6233","Batch 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(38:5) A","Identifier":"5.16_852.58","Batch m/z":"866.5922","Batch RT":"5.05","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":"5.178","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":"4.85","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":"6.142","Adduct":"[M+HCOO]-","Comment":"GPCho(18:0/22:4(7Z,10Z,13Z,16Z))","Formula":"C48H88NO8P","InChI Key":"QQIYXJBHMDYXHH-NMUBDWGHSA-N"},{"Metabolite":"PC (40:5)","Identifier":"5.76_880.61","Batch m/z":"894.623","Batch RT":"5.7","Adduct":"[M+HCOO]- 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Key":"MBRHHFWRXQYYAN-RTVLTNFHSA-N"},{"Metabolite":"PC (p-34:2) or PC (o-34:3)","Identifier":"5.51_786.56","Batch m/z":"800.5804","Batch RT":"5.326","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C42H80NO7P","InChI Key":"QLEHHUPUHJPURI-PWYDUFMYSA-N"},{"Metabolite":"PC (p-36:1) or PC (o-36:2)","Identifier":"6.3_816.61","Batch m/z":"830.6276","Batch RT":"6.158","Adduct":"[M+HCOO]-","Comment":"","Formula":"C44H86NO7P","InChI Key":"ZOTYCHIFTCFAHC-KOUVQCMKSA-N"},{"Metabolite":"PC (p-36:3) or PC (o-36:4)","Identifier":"5.51_812.58","Batch m/z":"826.5968","Batch RT":"5.4","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C44H82NO7P","InChI Key":"SOUZQPFUXRVDGK-KCTKZSJBSA-N"},{"Metabolite":"PC (p-36:4) or PC (o-36:5)","Identifier":"5.23_800.84 _5.4_810.57","Batch m/z":"814.554 _824.5811","Batch RT":"5.202","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"","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":"6.058","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":"5.346","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 RT":"5.942","Adduct":"[M+HCOO]- B","Comment":"","Formula":"C46H84NO7P","InChI Key":"DBQMOXDLWKVKKG-REWQMPQJSA-N"},{"Metabolite":"PC (p-40:3) or PC (o-40:4)","Identifier":"6.66_868.64","Batch m/z":"882.6584","Batch RT":"6.686","Adduct":"[M+HCOO]-","Comment":"","Formula":"C48H90NO7P","InChI Key":""},{"Metabolite":"PE (34:1)","Identifier":"5.93_716.52","Batch m/z":"716.5236","Batch RT":"5.747","Adduct":"[M-H]-","Comment":"","Formula":"C39H76NO8P","InChI 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Key":"FEABWDMFZNBFCT-KUVQHVNNSA-N"},{"Metabolite":"PE (44:3)","Identifier":"6.68_852.66","Batch m/z":"852.6482","Batch RT":"6.503","Adduct":"[M-H]-","Comment":"","Formula":"C49H92NO8P","InChI Key":"QRACKNYWIFHQSS-VJQAOJEZSA-N"},{"Metabolite":"PE (p-34:1) or PE (o-34:2)","Identifier":"6.26_700.53","Batch m/z":"700.5277","Batch RT":"6.15","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":"5.539","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":"6.794","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 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or PE (o-38:5)","Identifier":"6.26_750.54","Batch m/z":"750.5443","Batch RT":"6.175","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":"5.473","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":"5.228","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":"6.806","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":"6.192","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":"5.976","Adduct":"[M-H]-","Comment":"PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Formula":"C45H78NO7P","InChI Key":"FIJFPUAJUDAZEY-MNDXXDKYSA-N"},{"Metabolite":"PI (34:2)","Identifier":"4.6_833.52","Batch m/z":"833.5186","Batch RT":"4.1","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":"4.6","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":"4.328","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":"4.5","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":"4.291","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":"4.395","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":"4.977","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":"4.727","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":"4.39","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":"5.423","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"no MSMS","Formula":"C41H83N2O6P","InChI Key":"LKQLRGMMMAHREN-YJFXYUILSA-N"},{"Metabolite":"SM (d36:2) A","Identifier":"4.87_763.55","Batch m/z":"763.5534","Batch RT":"4.827","Adduct":"[M+Cl]-","Comment":"Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]-","Formula":"C41H81N2O6P","InChI Key":"NBEADXWAAWCCDG-QDDWGVBQSA-N"},{"Metabolite":"SM (d36:2) B","Identifier":"5.01_773.58","Batch m/z":"787.5971","Batch RT":"4.844","Adduct":"[M+HCOO]-","Comment":"no MSMS","Formula":"C41H81N2O6P","InChI Key":"NBEADXWAAWCCDG-QDDWGVBQSA-N"},{"Metabolite":"SM (d38:0)","Identifier":"6.36_805.64","Batch m/z":"819.6563","Batch RT":"6.136","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":"6.208","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":"6.503","Adduct":"[M+HCOO]-","Comment":"","Formula":"C44H89N2O6P","InChI Key":"YXSZOBWVQJIWNE-LUJNSPTCSA-N"},{"Metabolite":"SM (d40:1)","Identifier":"6.80_821.63 _6.97_831.66","Batch m/z":"821.6302 _845.6748","Batch RT":"6.852","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"","Formula":"C45H91N2O6P","InChI Key":"FJJANLYCZUNFSE-QVMKKYBKSA-N"},{"Metabolite":"SM (d41:1)","Identifier":"7.13_835.64 _7.22_845.67","Batch m/z":"835.6439 _859.6893","Batch RT":"7.186","Adduct":"[M+Cl]- _[M+HCOO]-","Comment":"","Formula":"C46H93N2O6P","InChI 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}

}