{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001753","ANALYSIS_ID":"AN002856","VERSION":"1","CREATED_ON":"September 9, 2021, 11:07 am"},

"PROJECT":{"PROJECT_TITLE":"Modifying Chromatography Conditions for Improved Unknown Feature Identification in Untargeted Metabolomics","PROJECT_SUMMARY":"Project represents an effort to modify chromatographic conditions for improved compound identification in untargeted metabolomics. Two different modes of chromatograph (HILIC and RPLC) and multiple run conditions (sample loading, gradient duration, iterative acquisition) were evaluated. All relevant data from different conditions are contained within the raw data archive file attached to this submission. Metadata associated with this Metabolomics Workbench submission reflects only the manually reviewed identifications obtained using modified HILIC conditions. See protocol file Mod_vs_Con_Chrom_IDs_Protocol.pdf for details.","INSTITUTE":"University of Michigan","DEPARTMENT":"Chemistry/Internal Medicine/CCMB/Biomedical Research Core Facilities","LABORATORY":"Michigan Compound Identification Development Core/BRCF Metabolomics Core","LAST_NAME":"Anderson","FIRST_NAME":"Brady","ADDRESS":"1000 Wall St. Ann Arbor, MI 48105","EMAIL":"anderbra@umich.edu","PHONE":"734-232-8177","FUNDING_SOURCE":"NIH Common Fund Metabolomics program grant U2CES030164/NIH NIDDK grant R01DK101473-01A1","CONTRIBUTORS":"Brady G. Anderson, Alexander Raskind, Hani Habra, Robert T. Kennedy, Charles R. Evans"},

"STUDY":{"STUDY_TITLE":"Modifying Chromatography Conditions for Improved Unknown Feature Identification in Untargeted Metabolomics","STUDY_SUMMARY":"Project represents an effort to modify chromatographic conditions for improved compound identification in untargeted metabolomics. Two different modes of chromatograph (HILIC and RPLC) and multiple run conditions (sample loading, gradient duration, iterative acquisition) were evaluated. All relevant data from different conditions are contained within the raw data archive file attached to this submission. Metadata associated with this Metabolomics Workbench submission reflects only the manually reviewed identifications obtained using modified HILIC conditions. See protocol file Mod_vs_Con_Chrom_IDs_Protocol.pdf for details.","INSTITUTE":"University of Michigan","DEPARTMENT":"Chemistry/Internal Medicine/CCMB/Biomedical Research Core Facilities","LABORATORY":"Michigan Compound Identification Development Core/BRCF Metabolomics Core","LAST_NAME":"Anderson","FIRST_NAME":"Brady","ADDRESS":"1000 Wall St., Ann Arbor, MI 48105","EMAIL":"anderbra@umich.edu","PHONE":"734-232-8177"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Pooled"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 1",
"Factors":{"Iteration number":"1"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_01.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 2",
"Factors":{"Iteration number":"2"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_02.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 3",
"Factors":{"Iteration number":"3"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_03.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 4",
"Factors":{"Iteration number":"4"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_04.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 5",
"Factors":{"Iteration number":"5"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_05.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 6",
"Factors":{"Iteration number":"6"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_06.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 7",
"Factors":{"Iteration number":"7"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_07.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pooled Human Plasma 8",
"Factors":{"Iteration number":"8"},
"Additional sample data":{"RAW_FILE_NAME":"120min_10uL_08.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"A pooled sample of human plasma compiled from hundreds of de-identified consented donors was obtained from the Red Cross of Michigan.","SAMPLE_TYPE":"Blood (plasma)","STORAGE_CONDITIONS":"-80℃","ADDITIVES":"EDTA"},

"TREATMENT":{"TREATMENT_SUMMARY":"All studies were performed on a pooled plasma sample as received."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Four parts of 1:1:1 methanol:acetonitrile:acetone were added to one part human plasma in 15 mL polypropylene centrifuge tubes and the suspension was vortexed for 20 seconds and allowed to rest on ice for an additional 10 minutes. The extract was centrifuged at 5000 x g for 10 minutes, and the supernatant was divided into 1.5 mL aliquots which were completely dried under a gentle stream of nitrogen gas. Dried samples were reconstituted in varied volumes of 90:10 water:methanol (for RPLC analyses) and 85:15 methanol:water (for HILIC).","SAMPLEPREP_PROTOCOL_FILENAME":"Mod_vs_Con_Chrom_IDs_Protocol.pdf","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"Solvent precipitation with 4 parts 1:1:1 methanol:acetonitrile:acetone to 1 part human plasma","EXTRACT_CLEANUP":"Centrifugation 5000 g for 10 min","EXTRACT_STORAGE":"4℃","SAMPLE_RESUSPENSION":"90:10 water:methanol (RPLC)/85:15 methanol:water (HILIC) volume varied"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"HILIC separations were performed on a Waters Acquity UPLC BEH amide column (2.1 x 100 mm 1.7 m) with a matching Vanguard precolumn. The flow rate was set to 0.3 mL/min and mobile phases consisted of (A) 95:5 acetonitrile/water with 0.125% v/v formic acid and 10 mM ammonium formate and (B) 95:5 water/acetonitrile with 0.125% v/v formic acid and 10 mM ammonium formate. Gradient specified in protocol file.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290 Infinity II","COLUMN_NAME":"Waters Acquity BEH Amide (100 x 2.1mm, 1.7um)","FLOW_RATE":"0.3 mL/min","COLUMN_TEMPERATURE":"55","METHODS_FILENAME":"2 mm amide pos MS2 70%H2O 120min_PC6.m","SOLVENT_A":"95:5 acetonitrile:water w/ 10 mM ammonium formate and 0.125% formic acid","SOLVENT_B":"5:95 acetonitrile:water w/ 10 mM ammonium formate and 0.125% formic acid","COLUMN_PRESSURE":"300 bar","SAMPLING_CONE":"175 V","ANALYTICAL_TIME":"120 min","CAPILLARY_VOLTAGE":"3500 V","WEAK_WASH_SOLVENT_NAME":"85:15 acetonitrile:water","TARGET_SAMPLE_TEMPERATURE":"4","SAMPLE_LOOP_SIZE":"20 uL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","DETECTOR_TYPE":"MCP","SOFTWARE_VERSION":"Agilent MassHunter Data Acquisition B.09.00","ACQUISITION_DATE":"2020-03-19","DATA_FORMAT":".d"},

"MS":{"INSTRUMENT_NAME":"Agilent 6545","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Instrument settings for positive ionization mode following electrospray ionization were as follows: Sheath gas flow rate, 11 L/min; Drying gas, 8 L/min; Drying gas temperature, 320 ºC; Nebulizer, 35 psi; Capillary voltage, 3500 V; Nozzle voltage, 1000 V; Fragmentor, 175 V; Skimmer, 65 V; Octupole 1 RF Vpp, 750 V; Collision energy, 20; Iterative MS/MS mass error tolerance, ± 20 ppm; Iterative MS/MS retention time exclusion tolerance, ± 0.5 min; Spectrum data type, centroid. Data de-pendent MS/MS parameters: Mass range, 25-1200 m/z; Rate, 2 spectra/s; Max precursor ions per cycle, 3; Absolute precursor threshold, 5000 counts; Relative precursor threshold, 0.001%; Active exclusion enabled after 2 spectra and released after 0.5 min; Isolation width, narrow (~1.3 m/z). Iterative LC-MS/MS data acquired from the modified HILIC separation conditions was loaded into a pre-release version of an in-house software tool, MetIDTracker for feature detection. This software uses MSPepSearch (NIST) for database searching and score assignment.","CAPILLARY_VOLTAGE":"3500 V","COLLISION_ENERGY":"20","COLLISION_GAS":"N2","DRY_GAS_FLOW":"8L/min","DRY_GAS_TEMP":"320 C","FRAGMENT_VOLTAGE":"175 V","FRAGMENTATION_METHOD":"CID","IONIZATION":"ESI","MASS_ACCURACY":"<20 ppm"},

"MS_METABOLITE_DATA":{
"Units":"Total Intensity Units",

"Data":[{"Metabolite":"(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"192905","Pooled Human Plasma 2":"192905","Pooled Human Plasma 3":"192905","Pooled Human Plasma 4":"192905","Pooled Human Plasma 5":"192905","Pooled Human Plasma 6":"192905","Pooled Human Plasma 7":"192905","Pooled Human Plasma 8":"192905"},{"Metabolite":"(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"47480","Pooled Human Plasma 2":"47480","Pooled Human Plasma 3":"47480","Pooled Human Plasma 4":"47480","Pooled Human Plasma 5":"47480","Pooled Human Plasma 6":"47480","Pooled Human Plasma 7":"47480","Pooled Human Plasma 8":"47480"},{"Metabolite":"(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"2324318","Pooled Human Plasma 2":"2324318","Pooled Human Plasma 3":"2324318","Pooled Human Plasma 4":"2324318","Pooled Human Plasma 5":"2324318","Pooled Human Plasma 6":"2324318","Pooled Human Plasma 7":"2324318","Pooled Human Plasma 8":"2324318"},{"Metabolite":"(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"1066814","Pooled Human Plasma 2":"1066814","Pooled Human Plasma 3":"1066814","Pooled Human Plasma 4":"1066814","Pooled Human Plasma 5":"1066814","Pooled Human Plasma 6":"1066814","Pooled Human Plasma 7":"1066814","Pooled Human Plasma 8":"1066814"},{"Metabolite":"(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"98384","Pooled Human Plasma 2":"98384","Pooled Human Plasma 3":"98384","Pooled Human Plasma 4":"98384","Pooled Human Plasma 5":"98384","Pooled Human Plasma 6":"98384","Pooled Human Plasma 7":"98384","Pooled Human Plasma 8":"98384"},{"Metabolite":"(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"10675","Pooled Human Plasma 2":"10675","Pooled Human Plasma 3":"10675","Pooled Human Plasma 4":"10675","Pooled Human Plasma 5":"10675","Pooled Human Plasma 6":"10675","Pooled Human Plasma 7":"10675","Pooled Human Plasma 8":"10675"},{"Metabolite":"(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"57580","Pooled Human Plasma 2":"57580","Pooled Human Plasma 3":"57580","Pooled Human Plasma 4":"57580","Pooled Human Plasma 5":"57580","Pooled Human Plasma 6":"57580","Pooled Human Plasma 7":"57580","Pooled Human Plasma 8":"57580"},{"Metabolite":"(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"402584","Pooled Human Plasma 2":"402584","Pooled Human Plasma 3":"402584","Pooled Human Plasma 4":"402584","Pooled Human Plasma 5":"402584","Pooled Human Plasma 6":"402584","Pooled Human Plasma 7":"402584","Pooled Human Plasma 8":"402584"},{"Metabolite":"(2-{[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"23542","Pooled Human Plasma 2":"23542","Pooled Human Plasma 3":"23542","Pooled Human Plasma 4":"23542","Pooled Human Plasma 5":"23542","Pooled Human Plasma 6":"23542","Pooled Human Plasma 7":"23542","Pooled Human Plasma 8":"23542"},{"Metabolite":"(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"4734947","Pooled Human Plasma 2":"4734947","Pooled Human Plasma 3":"4734947","Pooled Human Plasma 4":"4734947","Pooled Human Plasma 5":"4734947","Pooled Human Plasma 6":"4734947","Pooled Human Plasma 7":"4734947","Pooled Human Plasma 8":"4734947"},{"Metabolite":"(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"390940","Pooled Human Plasma 2":"390940","Pooled Human Plasma 3":"390940","Pooled Human Plasma 4":"390940","Pooled Human Plasma 5":"390940","Pooled Human Plasma 6":"390940","Pooled Human Plasma 7":"390940","Pooled Human Plasma 8":"390940"},{"Metabolite":"(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"174935","Pooled Human Plasma 2":"174935","Pooled Human Plasma 3":"174935","Pooled Human Plasma 4":"174935","Pooled Human Plasma 5":"174935","Pooled Human Plasma 6":"174935","Pooled Human Plasma 7":"174935","Pooled Human Plasma 8":"174935"},{"Metabolite":"(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"3795339","Pooled Human Plasma 2":"3795339","Pooled Human Plasma 3":"3795339","Pooled Human Plasma 4":"3795339","Pooled Human Plasma 5":"3795339","Pooled Human Plasma 6":"3795339","Pooled Human Plasma 7":"3795339","Pooled Human Plasma 8":"3795339"},{"Metabolite":"(2-{[(2R)-2,3-BIS(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"11300","Pooled Human Plasma 2":"11300","Pooled Human Plasma 3":"11300","Pooled Human Plasma 4":"11300","Pooled Human Plasma 5":"11300","Pooled Human Plasma 6":"11300","Pooled Human Plasma 7":"11300","Pooled Human Plasma 8":"11300"},{"Metabolite":"(2-{[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"10093","Pooled Human Plasma 2":"10093","Pooled Human Plasma 3":"10093","Pooled Human Plasma 4":"10093","Pooled Human Plasma 5":"10093","Pooled Human Plasma 6":"10093","Pooled Human Plasma 7":"10093","Pooled Human Plasma 8":"10093"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(11Z)-ICOS-11-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"5722","Pooled Human Plasma 2":"5722","Pooled Human Plasma 3":"5722","Pooled Human Plasma 4":"5722","Pooled Human Plasma 5":"5722","Pooled Human Plasma 6":"5722","Pooled Human Plasma 7":"5722","Pooled Human Plasma 8":"5722"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"32136","Pooled Human Plasma 2":"32136","Pooled Human Plasma 3":"32136","Pooled Human Plasma 4":"32136","Pooled Human Plasma 5":"32136","Pooled Human Plasma 6":"32136","Pooled Human Plasma 7":"32136","Pooled Human Plasma 8":"32136"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"64537","Pooled Human Plasma 2":"64537","Pooled Human Plasma 3":"64537","Pooled Human Plasma 4":"64537","Pooled Human Plasma 5":"64537","Pooled Human Plasma 6":"64537","Pooled Human Plasma 7":"64537","Pooled Human Plasma 8":"64537"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"858009","Pooled Human Plasma 2":"858009","Pooled Human Plasma 3":"858009","Pooled Human Plasma 4":"858009","Pooled Human Plasma 5":"858009","Pooled Human Plasma 6":"858009","Pooled Human Plasma 7":"858009","Pooled Human Plasma 8":"858009"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"7851","Pooled Human Plasma 2":"7851","Pooled Human Plasma 3":"7851","Pooled Human Plasma 4":"7851","Pooled Human Plasma 5":"7851","Pooled Human Plasma 6":"7851","Pooled Human Plasma 7":"7851","Pooled Human Plasma 8":"7851"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"9151","Pooled Human Plasma 2":"9151","Pooled Human Plasma 3":"9151","Pooled Human Plasma 4":"9151","Pooled Human Plasma 5":"9151","Pooled Human Plasma 6":"9151","Pooled Human Plasma 7":"9151","Pooled Human Plasma 8":"9151"},{"Metabolite":"(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"7923","Pooled Human Plasma 2":"7923","Pooled Human Plasma 3":"7923","Pooled Human Plasma 4":"7923","Pooled Human Plasma 5":"7923","Pooled Human Plasma 6":"7923","Pooled Human Plasma 7":"7923","Pooled Human Plasma 8":"7923"},{"Metabolite":"(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"324222","Pooled Human Plasma 2":"324222","Pooled Human Plasma 3":"324222","Pooled Human Plasma 4":"324222","Pooled Human Plasma 5":"324222","Pooled Human Plasma 6":"324222","Pooled Human Plasma 7":"324222","Pooled Human Plasma 8":"324222"},{"Metabolite":"(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"18724","Pooled Human Plasma 2":"18724","Pooled Human Plasma 3":"18724","Pooled Human Plasma 4":"18724","Pooled Human Plasma 5":"18724","Pooled Human Plasma 6":"18724","Pooled Human Plasma 7":"18724","Pooled Human Plasma 8":"18724"},{"Metabolite":"(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"110243","Pooled Human Plasma 2":"110243","Pooled Human Plasma 3":"110243","Pooled Human Plasma 4":"110243","Pooled Human Plasma 5":"110243","Pooled Human Plasma 6":"110243","Pooled Human Plasma 7":"110243","Pooled Human Plasma 8":"110243"},{"Metabolite":"(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"2365168","Pooled Human Plasma 2":"2365168","Pooled Human Plasma 3":"2365168","Pooled Human Plasma 4":"2365168","Pooled Human Plasma 5":"2365168","Pooled Human Plasma 6":"2365168","Pooled Human Plasma 7":"2365168","Pooled Human Plasma 8":"2365168"},{"Metabolite":"(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"6290823","Pooled Human Plasma 2":"6290823","Pooled Human Plasma 3":"6290823","Pooled Human Plasma 4":"6290823","Pooled Human Plasma 5":"6290823","Pooled Human Plasma 6":"6290823","Pooled Human Plasma 7":"6290823","Pooled Human Plasma 8":"6290823"},{"Metabolite":"(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"19220","Pooled Human Plasma 2":"19220","Pooled Human Plasma 3":"19220","Pooled Human Plasma 4":"19220","Pooled Human Plasma 5":"19220","Pooled Human Plasma 6":"19220","Pooled Human Plasma 7":"19220","Pooled Human Plasma 8":"19220"},{"Metabolite":"(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM","Pooled Human Plasma 1":"386428","Pooled Human Plasma 2":"386428","Pooled Human Plasma 3":"386428","Pooled Human Plasma 4":"386428","Pooled Human Plasma 5":"386428","Pooled Human Plasma 6":"386428","Pooled Human Plasma 7":"386428","Pooled Human Plasma 8":"386428"},{"Metabolite":"(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE","Pooled Human Plasma 1":"665270","Pooled Human Plasma 2":"665270","Pooled Human Plasma 3":"665270","Pooled Human Plasma 4":"665270","Pooled Human Plasma 5":"665270","Pooled Human Plasma 6":"665270","Pooled Human Plasma 7":"665270","Pooled Human Plasma 8":"665270"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID","Pooled Human Plasma 1":"53374","Pooled Human Plasma 2":"53374","Pooled Human Plasma 3":"53374","Pooled Human Plasma 4":"53374","Pooled Human Plasma 5":"53374","Pooled Human Plasma 6":"53374","Pooled Human Plasma 7":"53374","Pooled Human Plasma 8":"53374"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID","Pooled Human Plasma 1":"43022","Pooled Human Plasma 2":"43022","Pooled Human Plasma 3":"43022","Pooled Human Plasma 4":"43022","Pooled Human Plasma 5":"43022","Pooled Human Plasma 6":"43022","Pooled Human Plasma 7":"43022","Pooled Human Plasma 8":"43022"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID","Pooled Human Plasma 1":"204684","Pooled Human Plasma 2":"204684","Pooled Human Plasma 3":"204684","Pooled Human Plasma 4":"204684","Pooled Human Plasma 5":"204684","Pooled Human Plasma 6":"204684","Pooled Human Plasma 7":"204684","Pooled Human Plasma 8":"204684"},{"Metabolite":"(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID","Pooled Human Plasma 1":"116160","Pooled Human Plasma 2":"116160","Pooled 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Time":"30.351","m/z":"189.1227","Entropy":"1.753"},{"Metabolite":"(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-CARBAMOYLBUTANOIC ACID","Retention Time":"57.122","m/z":"276.1175","Entropy":"1.873"},{"Metabolite":"(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID","Retention Time":"34.771","m/z":"261.1424","Entropy":"1.598"},{"Metabolite":"(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID","Retention Time":"19.098","m/z":"812.5416","Entropy":"2.344"},{"Metabolite":"(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID","Retention Time":"19.474","m/z":"790.5578","Entropy":"1.446"},{"Metabolite":"(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACID","Retention Time":"44.21","m/z":"174.1224","Entropy":"1.568"},{"Metabolite":"(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID","Retention 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Time":"31.878","m/z":"434.2163","Entropy":"1.369"},{"Metabolite":"(3-CARBOXYPROPYL)TRIMETHYLAZANIUM","Retention Time":"15.46","m/z":"146.1166","Entropy":"2.301"},{"Metabolite":"(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention Time":"14.646","m/z":"204.122","Entropy":"1.081"},{"Metabolite":"(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention Time":"7.801","m/z":"187.0966","Entropy":"2.14"},{"Metabolite":"(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention Time":"21.541","m/z":"248.1486","Entropy":"1.127"},{"Metabolite":"(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention Time":"27.081","m/z":"276.1429","Entropy":"3.219"},{"Metabolite":"(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention Time":"24.717","m/z":"290.1587","Entropy":"3.138"},{"Metabolite":"(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","Retention 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}