{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002411","ANALYSIS_ID":"AN003930","VERSION":"1","CREATED_ON":"December 16, 2022, 2:35 pm"},

"PROJECT":{"PROJECT_TITLE":"Spatial, temporal, and inter-subject variation of the metabolome along the human upper intestinal tract","PROJECT_SUMMARY":"Most utilization of human diets occurs in the small intestine, which remains largely unstudied. Here, we used a novel non-invasive, ingestible sampling device to probe the spatiotemporal variation of upper intestinal luminal contents during routine daily digestion in 15 healthy subjects. We analyzed 274 intestinal samples and 60 corresponding stool homogenates by combining five metabolomics assays and 16S rRNA sequencing. We identified 1,909 metabolites, including sulfonolipids and novel bile acids. Stool and intestinal metabolomes differed dramatically. Food metabolites displayed known differences and trends in dietary biomarkers, unexpected increases in dicarboxylic acids along the intestinal tract, and a positive association between luminal keto acids and fruit intake. Diet-derived and microbially linked metabolites accounted for the largest inter-subject differences. Interestingly, subjects exhibited large variation in levels of bioactive fatty acid esters of hydroxy fatty acids (FAHFAs) and sulfonolipids. Two subjects who had taken antibiotics within 6 months prior to sampling showed markedly different patterns in these and other microbially related metabolites; from this variation, we identified Blautia species as most likely to be involved in FAHFA metabolism. Thus, in vivo sampling of the human small intestine under physiologic conditions can reveal links between diet, host and microbial metabolism.","INSTITUTE":"UC Davis","LAST_NAME":"Folz","FIRST_NAME":"Jake","ADDRESS":"1 Shields Ave","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"STUDY":{"STUDY_TITLE":"Spatial, temporal, and inter-subject variation of the metabolome along the human upper intestinal tract (MS RP negative data)","STUDY_SUMMARY":"Most utilization of human diets occurs in the small intestine, which remains largely unstudied. Here, we used a novel non-invasive, ingestible sampling device to probe the spatiotemporal variation of upper intestinal luminal contents during routine daily digestion in 15 healthy subjects. We analyzed 274 intestinal samples and 60 corresponding stool homogenates by combining five metabolomics assays and 16S rRNA sequencing. We identified 1,909 metabolites, including sulfonolipids and novel bile acids. Stool and intestinal metabolomes differed dramatically. Food metabolites displayed known differences and trends in dietary biomarkers, unexpected increases in dicarboxylic acids along the intestinal tract, and a positive association between luminal keto acids and fruit intake. Diet-derived and microbially linked metabolites accounted for the largest inter-subject differences. Interestingly, subjects exhibited large variation in levels of bioactive fatty acid esters of hydroxy fatty acids (FAHFAs) and sulfonolipids. Two subjects who had taken antibiotics within 6 months prior to sampling showed markedly different patterns in these and other microbially related metabolites; from this variation, we identified Blautia species as most likely to be involved in FAHFA metabolism. Thus, in vivo sampling of the human small intestine under physiologic conditions can reveal links between diet, host and microbial metabolism.","INSTITUTE":"UC Davis","LAST_NAME":"Folz","FIRST_NAME":"Jake","ADDRESS":"1 Shields Ave","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
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{
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{
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{
"Subject ID":"-",
"Sample ID":"1995",
"Factors":{"Treatment":"Capsule Type 3"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_1995.raw"}
},
{
"Subject ID":"-",
"Sample ID":"1996",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_1996.raw"}
},
{
"Subject ID":"-",
"Sample ID":"1997",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_1997.raw"}
},
{
"Subject ID":"-",
"Sample ID":"1998",
"Factors":{"Treatment":"Capsule Type 2"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_1998.raw"}
},
{
"Subject ID":"-",
"Sample ID":"1999",
"Factors":{"Treatment":"Capsule Type 3"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_1999.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2000",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2000.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2001",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2001.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2002",
"Factors":{"Treatment":"Capsule Type 2"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2002.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2003",
"Factors":{"Treatment":"Capsule Type 3"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2003.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2004",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2004.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2005",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2005.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2006",
"Factors":{"Treatment":"Capsule Type 3"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2006.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2007",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2007.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2008",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2008.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2009",
"Factors":{"Treatment":"Capsule Type 3"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2009.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2010",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2010.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2011",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2011.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2012",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2012.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2013",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2013.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2014",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2014.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2015",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2015.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2016",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2016.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2017",
"Factors":{"Treatment":"Capsule Type 1"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2017.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2018",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2018.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2019",
"Factors":{"Treatment":"Capsule Type 4"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2019.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2126",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2126.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2127",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2127.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2128",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2128.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2129",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2129.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2130",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2130.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2131",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2131.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2133",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2133.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2134",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2134.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2135",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2135.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2136",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2136.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2137",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2137.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2150",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2150.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2151",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2151.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2159",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2159.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2161",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2161.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2162",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2162.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2164",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2164.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2165",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2165.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2166",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2166.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2167",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2167.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2168",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2168.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2169",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2169.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2170",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2170.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2171",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2171.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2172",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2172.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2173",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2173.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2174",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2174.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2175",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2175.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2176",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2176.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2177",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2177.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2178",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2178.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2179",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2179.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2180",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2180.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2181",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2181.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2195",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2195.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2196",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2196.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2197",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2197.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2198",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2198.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2199",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2199.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2200",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2200.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2201",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2201.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2475",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2475.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2476",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2476.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2477",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2477.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2478",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2478.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2479",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2479.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2480",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2480.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2481",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2481.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2482",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2482.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2483",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2483.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2484",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2484.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2556",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2556.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2557",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2557.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2558",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2558.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2559",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2559.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2560",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2560.raw"}
},
{
"Subject ID":"-",
"Sample ID":"2561",
"Factors":{"Treatment":"Stool"},
"Additional sample data":{"RAW_FILE_NAME":"CSHneg_020621_2561.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Fifteen healthy subjects were enrolled in this study, and each swallowed at least 17 devices over the course of three days. Sample size was chosen to assess general variation across human intestinal tracts. Daily instructions included the following guidelines: record all foods and time they were consumed throughout the day; if you work out, do so in the morning; eat breakfast and lunch as usual; swallow a set of four devices three hours after lunch with up to 2/3 cup water; do not eat or drink anything for at least two hours after swallowing devices; if hungry after two hours, snack lightly (up to 200 calories); do not drink any caffeinated beverages after lunch until the next morning; collect all stool starting six hours after swallowing this set of devices until 48 hours after swallowing the next set of devices; eat dinner as usual at least six hours after lunch; swallow a set of four CapScan devices three hours after dinner with 2/3 cup water; after swallowing this set, do not eat or drink anything until the morning. Alcohol consumption and diet contents were not restricted. All ingested devices were recovered, and no adverse events were reported during the study. In total 274 capsule devices provided sufficient material for metabolomics analysis, and 225 provided sufficient volume or number of sequencing reads (>2500) for genomic analysis. Every bowel movement during the study was immediately frozen by the subject at -20 °C. Subject 1 provided additional samples for assessment of replicability and blooming. A total of 333 intestinal, and stool samples were analyzed with metabolomics methods.","SAMPLE_TYPE":"Intestine"},

"TREATMENT":{"TREATMENT_SUMMARY":"The capsule sampling device (CapScan®, Envivo® Bio Inc, San Carlos, CA) consists of a one-way valve capping a hollow elastic collection bladder5 . The device is prepared for packaging by evacuating the collection bladder, folding it in half, and packaging the folded device inside a dissolvable capsule measuring 6.5 mm in diameter and 23 mm in length, onto which an enteric coating is applied. The capsule and the enteric coating prevent contamination of the collection bladder from oral-pharyngeal and gastric microbes during ingestion. When the device reaches the target pH, the enteric coating and capsule disintegrate. The target pH is pH 5.5 for type 1, pH 6 for type 2, and pH 7.5 for type 3 and type 4, with type 4 also having a time-delay coating to bias collection toward the ascending colon. After the enteric coating disintegrates, the collection bladder unfolds and expands into a tube 6 mm in diameter and 33 mm in length, thereby drawing in up to 400 µL of gut luminal contents through the one-way valve. The one-way valve maintains the integrity of the sample collected inside the collection bladder as the device moves through the colon and is exposed to stool. In this study, subjects concurrently ingested sets of 4 capsules, each with distinct coatings to target the proximal to medial regions of the small intestine (coating types 1 and 2) and more distal regions (coating types 3 and 4). After sampling, the devices were passed in the stool into specimen-collection containers and immediately frozen. After completion of sampling, the stool was thawed, and the devices were retrieved by study staff. The elastic collection bladders were rinsed in 70% isopropyl alcohol and punctured with a sterile hypodermic needle attached to a 1-mL syringe for sample removal. Samples were transferred into microcentrifuge tubes and the pH was measured with an InLab Ultra Micro ISM pH probe (Mettler Toledo). A 40-µL aliquot was spun down for 3 min at 10,000 rcf, and its supernatant was used for metabolomics analysis. The rest of the sample was frozen until being thawed for DNA extraction."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Sample preparation was performed using a biphasic extraction64 with water, methanol, and methyl tert-butyl ether to separate polar and non-polar metabolites. Capsule device supernatant and stool samples were prepared separately because device samples were liquid and stool samples were solid. For each supernatant sample, 10 µL were aliquoted into one well of a deep sample preparation 96-well plate in a pre-determined randomized order. Samples were extracted one 96-well plate at a time and all steps were carried out at 4 °C unless otherwise specified. Between every 10 experimental samples, a method blank and external QC sample were prepared. Blanks used 10 µL of LC-MS grade water instead of sample, and QC samples used 10 µL of a pooled sample of human gastrointestinal tract contents from unrelated studies. One hundred seventy microliters of methanol containing SPLASH LIPIDOMIX Mass Spec Standard (Avanti) were added to each well and the plate was heat-sealed with foil, shaken vigorously for 30 s at room temperature, unsealed, and 490 µL of methyl tert-butyl ether (MTBE) were added. The plate was then heat-sealed again, vortexed vigorously for 30 s at room temperature, and shaken for 5 min on an orbital shaker. The foil seal was removed and 150 µL of LC-MS grade water were added to each well. The plate was vortexed for 30 s at room temperature and centrifuged at 2400 rpm for 12 min. The foil was removed from the deep-well plate and two 180-µL aliquots of the top phase were transferred to two 96-well Vanquish LC plate using a 12-channel pipette. Two 50-µL aliquots of the aqueous phase were then transferred to two other 96-well Vanquish LC plates. All 96-well plates were dried completely under vacuum at room temperature, heat sealed with foil, and stored at -80 °C until further analysis. Each stool sample was prepared by mixing with spatula and 5±1 mg were transferred to a 2-mL microcentrifuge tube. Two hundred twenty-five microliters of methanol containing SPLASH LIPIDOMIX Mass Spec Standard (Avanti) were added to all microcentrifuge tubes and the tubes were vortexed for 10 s at room temperature. Seven hundred fifty microliters of MTBE and two 3-mm stainless steel balls were added to each tube and samples were homogenized in a Geno/Grinder (SPEX) at 1500 rpm for 1 min. One hundred eighty-eight microliters of water were added to each tube and each tube was vortexed for 30 s at room temperature. Tubes were centrifuged at 14,000 rcf for 2 min at room temperature. Two aliquots of 180 µL of the organic phase were transferred to two 96-well plates. Two 50-µL aliquots of the aqueous phase were transferred to two 96-well plates. All plates were dried completely in a rotary vacuum evaporator, heat-sealed with foil, and stored at -80 °C until further analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity UPLC CSH C18 column (100 mm length × 2.1 mm i.d.; 1.7-µm particle size)","SOLVENT_A":"90% acetonitrile/10%; water 10 mM ammonium acetate","SOLVENT_B":"80% isopropanol/20% acetonitrile; 10 mM ammonium acetate","FLOW_GRADIENT":"15% B from 0 to 0.6 min, 30% B by 2 min, 48% B by 2.5 min, 82% B by 11 min, 99% B from 11.5 to 12 min, and 15% B from 12.1 to 14.2 min","FLOW_RATE":"600 µL/min","COLUMN_TEMPERATURE":"65"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF-X Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"HESI source conditions are as follows: sheath gas flow 55, auxiliary gas flow 15, sweep gas flow 3, capillary temperature 275°C, S-lens RF level 50, auxiliary gas heater temperature 450 °C, and needle voltage 3500 V and -3500 V for positive and negative ionization mode, respectively. DDA MS/MS spectra were acquired for the top 4 ions. MS scans were collected with 60k resolving power from 120-1700 m/z, AGC target of 106 ions, and maximum accumulation time of 100 ms. MS/MS spectra were collected with 15k resolving power, 1 Da isolation window, normalized collision energy of 20, 30, 60, 2 s dynamic exclusion window, 8×103 AGC target, and 50 ms maximum accumulation time. Spectra were stored in centroid mode. Three rounds of iterative exclusion MS/MS were acquired for each pooled QC sample."},

"MS_METABOLITE_DATA":{
"Units":"peak height",

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Quant Mz (GCMS)":"303.1963","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.018","INCHIKEY":"LPUKKMKSLGCBDZ-UHFFFAOYSA-N","SMILES":"O=C(O)CC=CCC=CCC=CCC=CCC=CCCCO"},{"Metabolite":"FA 20:4 (arachidonic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"303.2326","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.812","INCHIKEY":"YZXBAPSDXZZRGB-DOFZRALJSA-N","SMILES":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O"},{"Metabolite":"FA 20:3 (homo-gamma-linolenic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"305.2483","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.239","INCHIKEY":"HOBAELRKJCKHQD-QNEBEIHSSA-N","SMILES":"CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O"},{"Metabolite":"FA 20:3 (eicosatrienoic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"305.2485","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.445","INCHIKEY":"AHANXAKGNAKFSK-PDBXOOCHSA-N","SMILES":"CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)O"},{"Metabolite":"FA 20:2 (eicosadienoic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"307.2641","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.814","INCHIKEY":"XSXIVVZCUAHUJO-HZJYTTRNSA-N","SMILES":"CCCCC/C=CC/C=CCCCCCCCCCC(=O)O"},{"Metabolite":"FA 20:1 (eicosenoic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"309.2797","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.299","INCHIKEY":"BITHHVVYSMSWAG-KTKRTIGZSA-N","SMILES":"CCCCCCCC/C=CCCCCCCCCCC(=O)O"},{"Metabolite":"FA 20:0 (arachidic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"311.2953","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.791","INCHIKEY":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"AAHFA 18:0;O|AAHFA 7:0/11:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"313.2385","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.585","INCHIKEY":"VWGNZXRBVHLHFM-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCC)CCCCCC"},{"Metabolite":"FA 22:6 (docosahexaenoic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"327.2332","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.606","INCHIKEY":"MBMBGCFOFBJSGT-KUBAVDMBSA-N","SMILES":"CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O"},{"Metabolite":"FA 20:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"327.2903","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.098","INCHIKEY":"CPLYLXYEVLGWFJ-UHFFFAOYSA-N","SMILES":"O=C(O)C(O)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"FA 22:2 (docosadienoic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"335.2954","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.424","INCHIKEY":"HVGRZDASOHMCSK-AVQMFFATSA-N","SMILES":"CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O"},{"Metabolite":"FA 22:1 (erucic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"337.311","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.841","INCHIKEY":"DPUOLQHDNGRHBS-KTKRTIGZSA-N","SMILES":"CCCCCCCC/C=CCCCCCCCCCCCC(=O)O"},{"Metabolite":"FA 22:0 (behenic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"339.3265","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.441","INCHIKEY":"UKMSUNONTOPOIO-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"AAHFA 20:0;O|AAHFA 4:0/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"341.2695","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.363","INCHIKEY":"SDNCWFANVYVEAN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCC)CCC"},{"Metabolite":"FAHFA 20:0;O|FAHFA 4:0/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"341.2697","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.782","INCHIKEY":"VGFZKEMHAAFWBM-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCC)CCCCCCCC"},{"Metabolite":"FAHFA 21:3;O|FAHFA 5:0/16:3;O","Average Mz (LCMS); Quant Mz (GCMS)":"349.2383","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.605","INCHIKEY":"QITJFBVRGIJBCQ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCC=CCC=CCC=CCC)CCCC"},{"Metabolite":"FAHFA 21:0;O|FAHFA 3:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"355.2855","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.199","INCHIKEY":"YPKDSCAWIJKKST-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CC)CCCCCCCCC"},{"Metabolite":"FA 24:1 (nervonic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"365.3422","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.464","INCHIKEY":"GWHCXVQVJPWHRF-KTKRTIGZSA-N","SMILES":"CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"FA 24:0 (lignoceric acid)","Average Mz (LCMS); Quant Mz (GCMS)":"367.3577","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.168","INCHIKEY":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"FAHFA 22:0;O|FAHFA 4:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"369.3005","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.615","INCHIKEY":"FHPKXAVCBUSXDO-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCC)CCCCCCCCC"},{"Metabolite":"AAHFA 23:0;O|AAHFA 3:0/20:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"383.3165","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.663","INCHIKEY":"IEQTXEPUCROZSO-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"FAHFA 23:0;O|FAHFA 5:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"383.3166","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.987","INCHIKEY":"JPKHGKWIFHWODH-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCC)CCCCCCCCC"},{"Metabolite":"FA 24:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"383.3528","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.442","INCHIKEY":"MSUOLNSQHLHDAS-UHFFFAOYSA-N","SMILES":"O=C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"FA 26:0 (cerotic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"395.3889","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.942","INCHIKEY":"XMHIUKTWLZUKEX-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"AAHFA 24:0;O|AAHFA 4:0/20:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"397.3321","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.984","INCHIKEY":"YBIFZTAOEUTQFS-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"AAHFA 25:0;O|AAHFA 3:0/22:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"411.3478","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.323","INCHIKEY":"LOWKAPOAYDKKLR-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"FAHFA 25:0;O|FAHFA 7:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"411.3479","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.46","INCHIKEY":"IMGRCBXKVIKFMR-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCC)CCCCCCCCC"},{"Metabolite":"AAHFA 25:0;O|AAHFA 5:0/20:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"411.3481","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.201","INCHIKEY":"OYYNEMZLFHEQKH-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCC)CCCC"},{"Metabolite":"NAGlySer 16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"415.2814","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.675","INCHIKEY":"ZNROCQCWMZLATI-UHFFFAOYSA-N","SMILES":"O=C(NC(C(=O)O)CO)CNC(=O)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"LPE O-15:1","Average Mz (LCMS); Quant Mz (GCMS)":"422.2679","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.343","INCHIKEY":"FEXZKTCCNBBCOA-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCC"},{"Metabolite":"FA 28:0 (montanic acid)","Average Mz (LCMS); Quant Mz (GCMS)":"423.4204","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.738","INCHIKEY":"UTOPWMOLSKOLTQ-UHFFFAOYSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O"},{"Metabolite":"FAHFA 26:0;O|FAHFA 3:0/23:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"425.3635","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.553","INCHIKEY":"WSSJADGBDLCXHF-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"AAHFA 26:0;O|AAHFA 4:0/22:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"425.3635","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.463","INCHIKEY":"HVIZLFRUGVXGRN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"FAHFA 26:0;O|FAHFA 8:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"425.3637","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.694","INCHIKEY":"ZNFJLHQLXAXPDD-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCC)CCCCCCCCC"},{"Metabolite":"FAHFA 26:0;O|FAHFA 16:0/10:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"425.3639","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.776","INCHIKEY":"LHZYTJUUOMBIQG-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCC(OC(=O)CCCCCCCCCCCCCCC)CCC"},{"Metabolite":"NAGlySer 17:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"429.2968","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.751","INCHIKEY":"IUNMZZJTGROXIO-UHFFFAOYSA-N","SMILES":"O=C(NC(C(=O)O)CO)CNC(=O)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 27:2;O|FAHFA 18:2/9:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"435.3478","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.363","INCHIKEY":"WTKUHTHTBHJJOR-UHFFFAOYSA-N","SMILES":"O=C(O)CCCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CCCC"},{"Metabolite":"FAHFA 27:2;O|FAHFA 3:0/24:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"435.3478","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.952","INCHIKEY":"JLPILCRHAYUOQW-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCC=CCCCCCCC)CC"},{"Metabolite":"LPE O-16:1","Average Mz (LCMS); Quant Mz (GCMS)":"436.2833","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.689","INCHIKEY":"RRTPYUGIBQLEDN-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCC"},{"Metabolite":"FAHFA 27:1;O|FAHFA 18:1/9:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"437.3632","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.635","INCHIKEY":"INBFFFURNXGGJY-UHFFFAOYSA-N","SMILES":"O=C(O)CCCC(OC(=O)CCCCCCCC=CCCCCCCCC)CCCC"},{"Metabolite":"AAHFA 27:1;O|AAHFA 3:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"437.3633","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.321","INCHIKEY":"QODXFZYCLQYYTM-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CC"},{"Metabolite":"LPE 15:0","Average Mz (LCMS); Quant Mz (GCMS)":"438.2625","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.163","INCHIKEY":"FGHPDPYCRTXYNZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"LPE O-16:0","Average Mz (LCMS); Quant Mz (GCMS)":"438.2987","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.7","INCHIKEY":"OKXWJISJKQKUTN-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 27:0;O|AAHFA 3:0/24:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"439.3789","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.761","INCHIKEY":"ZQYNGZRQRLLZBQ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"AAHFA 27:0;O|AAHFA 4:0/23:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"439.3791","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.653","INCHIKEY":"HWHHMWZEXDGCHN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"NAGly 24:4;O","Average Mz (LCMS); Quant Mz (GCMS)":"446.2911","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.39","INCHIKEY":"VAZWPHPPCIIRCW-UHFFFAOYSA-N","SMILES":"O=C(O)CNC(=O)CCCC(OC(=O)CC=CCC=CCC=CCC=CCC)CCCC"},{"Metabolite":"NAGly 24:3;O","Average Mz (LCMS); Quant Mz (GCMS)":"448.3067","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.462","INCHIKEY":"CIQVHMWGMVNFPS-UHFFFAOYSA-N","SMILES":"O=C(O)CNC(=O)CCCC(OC(=O)CCCCCC=CCC=CCC=CCC)CCC"},{"Metabolite":"FAHFA 28:2;O|FAHFA 4:0/24:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"449.3636","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.166","INCHIKEY":"NYCGHHPOXPTQEA-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCC=CCCCCCCC)CCC"},{"Metabolite":"AAHFA 28:1;O|AAHFA 4:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"451.3791","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.491","INCHIKEY":"LTUUYWPVYNEWFR-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCC"},{"Metabolite":"LPE 16:0","Average Mz (LCMS); Quant Mz (GCMS)":"452.2779","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.46","INCHIKEY":"CKPBBEOJHAPPBT-HXUWFJFHSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN"},{"Metabolite":"FAHFA 28:0;O|FAHFA 3:0/25:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"453.3947","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.051","INCHIKEY":"LMOXPOOHLFPTRZ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"AAHFA 28:0;O|AAHFA 4:0/24:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"453.3948","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.953","INCHIKEY":"ZHWFBEKIJIKHFQ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"AAHFA 28:0;O|AAHFA 6:0/22:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"453.3948","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.853","INCHIKEY":"OKJZHTXTWNPUSG-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCC)CCCCC"},{"Metabolite":"FAHFA 28:0;O|FAHFA 10:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"453.3951","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.209","INCHIKEY":"VJELOLHZHOGTKE-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPE O-18:2","Average Mz (LCMS); Quant Mz (GCMS)":"462.2991","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.859","INCHIKEY":"DBVHWKABURKXNY-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPE 17:1","Average Mz (LCMS); Quant Mz (GCMS)":"464.2837","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.215","INCHIKEY":"LNJNONCNASQZOB-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCC"},{"Metabolite":"LPE O-18:1","Average Mz (LCMS); Quant Mz (GCMS)":"464.3142","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.578","INCHIKEY":"CDONWGCJDDHTLP-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"AAHFA 29:1;O|AAHFA 3:0/26:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"465.3947","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.764","INCHIKEY":"CIBDRJHFNUMVAN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCC=CCCCCCCCCCC)CC"},{"Metabolite":"FAHFA 29:1;O|FAHFA 18:1/11:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"465.3947","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.063","INCHIKEY":"AEISVNNRVXCZAZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)CCCC"},{"Metabolite":"AAHFA 29:1;O|AAHFA 5:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"465.3948","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.67","INCHIKEY":"IXUGVEGEQHASTD-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCCC"},{"Metabolite":"LPE 17:0","Average Mz (LCMS); Quant Mz (GCMS)":"466.2937","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.722","INCHIKEY":"RVNBVQKDPQVSOY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCC"},{"Metabolite":"LPG O-16:1","Average Mz (LCMS); Quant Mz (GCMS)":"467.2776","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.152","INCHIKEY":"LIPKMZFHPLPLBH-UHFFFAOYSA-N","SMILES":"O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCC=CCCCCCC"},{"Metabolite":"AAHFA 29:0;O|AAHFA 3:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"467.4103","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.286","INCHIKEY":"GWIWAPIZAKSWEN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CC"},{"Metabolite":"AAHFA 29:0;O|AAHFA 4:0/25:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"467.4103","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.162","INCHIKEY":"GEHZMIDZULDVJC-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"LPE 18:2","Average Mz (LCMS); Quant Mz (GCMS)":"476.2783","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.199","INCHIKEY":"DBHKHNGBVGWQJE-USWSLJGRSA-N","SMILES":"CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O"},{"Metabolite":"LPE 18:1","Average Mz (LCMS); Quant Mz (GCMS)":"478.2936","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.694","INCHIKEY":"PYVRVRFVLRNJLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"AAHFA 30:1;O|AAHFA 4:0/26:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"479.4103","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.903","INCHIKEY":"PPOCDBPPZQDLRP-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCC=CCCCCCCCCCC)CCC"},{"Metabolite":"FAHFA 30:1;O|FAHFA 12:0/18:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"479.4105","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.423","INCHIKEY":"NFUMZUPRNACHCW-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCCCCC)C=CCCCCCCCC"},{"Metabolite":"LPE 18:0","Average Mz (LCMS); Quant Mz (GCMS)":"480.3092","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.262","INCHIKEY":"BBYWOYAFBUOUFP-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 30:0;O|FAHFA 14:0/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"481.4261","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.117","INCHIKEY":"DEQTWTHTRVNQIQ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"AAHFA 30:0;O|AAHFA 4:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"481.4261","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.519","INCHIKEY":"FVSQVJYXPQXIAV-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CCC"},{"Metabolite":"AAHFA 30:0;O|AAHFA 5:0/25:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"481.4261","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.401","INCHIKEY":"DTBDXWXNWLNAFX-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC)CCCC"},{"Metabolite":"FAHFA 30:0;O|FAHFA 12:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"481.4264","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.815","INCHIKEY":"UMCCQNGMFKETPC-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPG 16:0","Average Mz (LCMS); Quant Mz (GCMS)":"483.273","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.021","INCHIKEY":"BVJSKAUUFXBDOB-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"LPE 19:1","Average Mz (LCMS); Quant Mz (GCMS)":"492.3097","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.093","INCHIKEY":"QXOXODCLNBXHKD-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"LPE O-20:1","Average Mz (LCMS); Quant Mz (GCMS)":"492.3455","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.307","INCHIKEY":"AVEWHMSFODPPIG-UHFFFAOYSA-N","SMILES":"O=P(O)(OCCN)OCC(O)COCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPG O-18:2","Average Mz (LCMS); Quant Mz (GCMS)":"493.2934","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.264","INCHIKEY":"VVVIAYZLCZCSHZ-UHFFFAOYSA-N","SMILES":"O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"AAHFA 31:1;O|AAHFA 7:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"493.4262","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.136","INCHIKEY":"NLSGGEVOQFXWBR-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCCCCC"},{"Metabolite":"LPG O-18:1","Average Mz (LCMS); Quant Mz (GCMS)":"495.3095","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.78","INCHIKEY":"WOQCBNBIWAYDQK-UHFFFAOYSA-N","SMILES":"O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"FAHFA 31:0;O|FAHFA 15:0/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"495.4417","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.414","INCHIKEY":"YAJQOEFWEUBHFY-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 31:0;O|AAHFA 5:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"495.4419","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.716","INCHIKEY":"USNIXYABTJMDOJ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCC"},{"Metabolite":"LPS 16:0","Average Mz (LCMS); Quant Mz (GCMS)":"496.2684","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.913","INCHIKEY":"XIVOBOJQPNEUSC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 30:0;3O|Cer 14:0;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"498.4526","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.404","INCHIKEY":"MBCPVYGRWDGJNP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Medicagenic acid","Average Mz (LCMS); Quant Mz (GCMS)":"501.3221","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.592","INCHIKEY":"IDGXIXSKISLYAC-WNTKNEGGSA-N","SMILES":"CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O"},{"Metabolite":"LPG 18:3","Average Mz (LCMS); Quant Mz (GCMS)":"505.2577","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.715","INCHIKEY":"AZCURGXIIHFART-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"LPG 18:2","Average Mz (LCMS); Quant Mz (GCMS)":"507.2727","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.751","INCHIKEY":"VEEHTGYBVMTAAF-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"LPG O-19:2","Average Mz (LCMS); Quant Mz (GCMS)":"507.309","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.634","INCHIKEY":"HGQJEYQHMNTMHO-UHFFFAOYSA-N","SMILES":"O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCC=CCC=CCCCCCC"},{"Metabolite":"FAHFA 32:1;O|FAHFA 14:0/18:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"507.4417","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.061","INCHIKEY":"KKURJVQTCDKXRR-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCCCCCCC)C=CCCCCCCCC"},{"Metabolite":"Cer 32:1;2O|Cer 16:1;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"508.473","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.075","INCHIKEY":"PIVKMDKERPTVGC-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"LPG 18:1","Average Mz (LCMS); Quant Mz (GCMS)":"509.2885","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.123","INCHIKEY":"FQQQKGAFQIIGLQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"AAHFA 32:0;O|AAHFA 6:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"509.4572","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.994","INCHIKEY":"XKBYPDRZPAOIAV-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCC"},{"Metabolite":"AAHFA 32:0;O|AAHFA 8:0/24:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"509.4573","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.805","INCHIKEY":"OJNLRMGHIOKHEK-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)CCCCCCC"},{"Metabolite":"FAHFA 32:0;O|FAHFA 16:0/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"509.4574","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.705","INCHIKEY":"KLBCBDGSFYFOEK-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 32:0;O|FAHFA 14:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"509.4575","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.486","INCHIKEY":"BTPQSCPUUJROHO-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPG 18:0","Average Mz (LCMS); Quant Mz (GCMS)":"511.3042","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.569","INCHIKEY":"HFJVKBVEKQHVTO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 28:1;2O|Cer 18:1;2O/10:0","Average Mz (LCMS); Quant Mz (GCMS)":"512.4318","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.891","INCHIKEY":"FDWVAQFAMZLCAX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 28:0;2O|Cer 16:0;2O/12:0","Average Mz (LCMS); Quant Mz (GCMS)":"514.4474","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.069","INCHIKEY":"FNHINHUCFOXPQA-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCC)CCCCCCCCCCC"},{"Metabolite":"LPG 19:1","Average Mz (LCMS); Quant Mz (GCMS)":"523.304","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.452","INCHIKEY":"XEYMIBOUJRVPFY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"AAHFA 33:0;O|AAHFA 15:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"523.4731","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.003","INCHIKEY":"VEVBUYBBLXQRGS-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 33:0;O|AAHFA 7:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"523.4731","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.274","INCHIKEY":"DNUXGELMOWFDCA-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCC"},{"Metabolite":"FAHFA 33:0;O|FAHFA 15:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"523.4731","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.721","INCHIKEY":"YLIVLRPBCWUSPW-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPS 18:0","Average Mz (LCMS); Quant Mz (GCMS)":"524.2994","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.389","INCHIKEY":"ZPDQFUYPBVXUKS-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 32:1;3O|Cer 16:1;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"524.4681","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.764","INCHIKEY":"SLQDIXBNESQKPY-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"LPC 14:0","Average Mz (LCMS); Quant Mz (GCMS)":"526.3153","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.934","INCHIKEY":"VXUOFDJKYGDUJI-OAQYLSRUSA-N","SMILES":"CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"Cer 29:0;2O|Cer 17:0;2O/12:0","Average Mz (LCMS); Quant Mz (GCMS)":"528.4631","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.358","INCHIKEY":"ZNLJAMADCLIGIV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCC"},{"Metabolite":"AAHFA 34:3;O|AAHFA 16:3/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"531.4418","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.627","INCHIKEY":"GWJQJKVZHPZPTF-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCC=CCC=CCC=CCC)CCCCCCCCC"},{"Metabolite":"FAHFA 34:2;O|FAHFA 18:2/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"533.4574","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.002","INCHIKEY":"LZKUWZWNBYLKIE-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC"},{"Metabolite":"FAHFA 34:2;O|FAHFA 16:0/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"533.4578","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.418","INCHIKEY":"JCRDUCZMRFWETL-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCCCCCCCCC)C=CCC=CCCCCC"},{"Metabolite":"FAHFA 34:1;O|FAHFA 18:1/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"535.4731","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.532","INCHIKEY":"NPWYHSOZAQDUIR-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC"},{"Metabolite":"LPG 20:1","Average Mz (LCMS); Quant Mz (GCMS)":"537.3195","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.69","INCHIKEY":"DSSLARKCOKEORS-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"FAHFA 34:0;O|FAHFA 16:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"537.4886","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.194","INCHIKEY":"MHQWHZLXDBVXML-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"FAHFA 34:0;O|FAHFA 14:0/20:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"537.4887","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.32","INCHIKEY":"OAISRLYXCHZRGG-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"NAGly 30:1;2O|NAGly 15:0;O(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"538.4476","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.827","INCHIKEY":"ZUXDJQABMSKOAP-UHFFFAOYSA-N","SMILES":"O=C(O)CNC(=O)CCCCCCC(OC(=O)CCCCCCCCCCCCCC)CCCCCCC"},{"Metabolite":"Cer 30:2;2O|Cer 18:2;2O/12:0_Cer 30:2;2O|Cer 18:2;2O/12:0","Average Mz (LCMS); Quant Mz (GCMS)":"538.4479","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.098","INCHIKEY":"NXVZEXUWHYDJBT-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCC"},{"Metabolite":"Cer 33:1;3O|Cer 16:1;3O_17:0","Average Mz (LCMS); Quant Mz (GCMS)":"538.4841","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.896","INCHIKEY":"BYUUJYAWSGAANI-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCC)CCCCCCCCCCCCCCCC"},{"Metabolite":"LPC 15:0","Average Mz (LCMS); Quant Mz (GCMS)":"540.3306","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.152","INCHIKEY":"RJZVWDTYEWCUAR-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC"},{"Metabolite":"LPC O-16:0","Average Mz (LCMS); Quant Mz (GCMS)":"540.3673","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.72","INCHIKEY":"RKKJZVVEVRCBJA-UHFFFAOYSA-N","SMILES":"O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCCCCCCCCC)CO"},{"Metabolite":"Cer 30:1;2O|Cer 18:1;2O/12:0","Average Mz (LCMS); Quant Mz (GCMS)":"540.4631","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.449","INCHIKEY":"HXFPPRPLRSPNIB-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCC"},{"Metabolite":"LPG O-22:4","Average Mz (LCMS); Quant Mz (GCMS)":"545.3247","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.604","INCHIKEY":"QWHIBCRRFVWLPF-UHFFFAOYSA-N","SMILES":"O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"FAHFA 35:1;O|FAHFA 17:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"549.4889","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.882","INCHIKEY":"RWDCWTPVFGXNRZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCC=CCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 34:2;3O|Cer 18:2;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"550.4838","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.023","INCHIKEY":"BGCIWBMYVKHZNX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 35:0;O|AAHFA 15:0/20:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"551.5046","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.646","INCHIKEY":"WCGCCOOAQXUIDZ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 35:0;O|FAHFA 17:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"551.5048","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.538","INCHIKEY":"IMSVZRAIPHPOKC-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPS 20:0","Average Mz (LCMS); Quant Mz (GCMS)":"552.3306","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.131","INCHIKEY":"JRLGKCGUDLONSO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC 16:1","Average Mz (LCMS); Quant Mz (GCMS)":"552.3311","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.044","INCHIKEY":"LFUDDCMNKWEORN-ZXEGGCGDSA-N","SMILES":"CCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"LPC 16:0","Average Mz (LCMS); Quant Mz (GCMS)":"554.3459","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.445","INCHIKEY":"ASWBNKHCZGQVJV-HSZRJFAPSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"Cer 31:1;2O|Cer 16:1;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"554.4789","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.652","INCHIKEY":"WBBVFQJBQUBJKJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 31:1;2O|Cer 18:1;2O/13:0","Average Mz (LCMS); Quant Mz (GCMS)":"554.4791","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.746","INCHIKEY":"KIMGMTPZLJJVTP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC"},{"Metabolite":"Cer 34:0;3O|Cer 18:0;2O/16:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"554.5153","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.284","INCHIKEY":"NANAYHZEAHRCME-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"LPG 22:6","Average Mz (LCMS); Quant Mz (GCMS)":"555.2844","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.76","INCHIKEY":"MGCOSBZSSKOQOR-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"FAHFA 36:5;O|FAHFA 18:3/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"555.4416","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.525","INCHIKEY":"IAOYSCCQUOMEOA-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)C=CCC=CCCCCC"},{"Metabolite":"FAHFA 36:6;2O|FAHFA 18:3/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"555.4416","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.482","INCHIKEY":"SGAIVFRTQPZFQU-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCC=CCC=CCC=CCC=CCC)CCCCCCCC=CCCCCCCCCC"},{"Metabolite":"Cer 31:0;2O|Cer 16:0;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"556.4946","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.868","INCHIKEY":"PLFQAPACHYBKNX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 31:0;2O|Cer 17:0;2O/14:0","Average Mz (LCMS); Quant Mz (GCMS)":"556.4946","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.01","INCHIKEY":"UWKIFVRUPNPHFR-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"FAHFA 36:4;O|FAHFA 18:2/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"557.4575","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.941","INCHIKEY":"RDDYRPUWTUWGER-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCC=CCCCCC)C=CCC=CCCCCC"},{"Metabolite":"FAHFA 36:3;O|FAHFA 19:1/17:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"559.4704","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.374","INCHIKEY":"MZBORDRWVCOJAG-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCCC)C=CCC=CCCCC"},{"Metabolite":"FAHFA 36:3;O|FAHFA 18:1/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"559.473","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.209","INCHIKEY":"BXKZSDVPBFDTEK-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)C=CCC=CCCCCC"},{"Metabolite":"SL 31:0;O|SL 17:0;O/14:0","Average Mz (LCMS); Quant Mz (GCMS)":"560.4353","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.502","INCHIKEY":"IYNHRBCFEAKNGS-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCC"},{"Metabolite":"FAHFA 36:2;O|FAHFA 18:2/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"561.4885","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.664","INCHIKEY":"LRKBHXWTBBPDIN-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCCC"},{"Metabolite":"FAHFA 36:1;O|FAHFA 18:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"563.5041","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.22","INCHIKEY":"PGKKGBQMNNEIHV-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 35:2;3O|Cer 19:2;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"564.4996","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.304","INCHIKEY":"RWYIILLQGJXDFF-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 36:0;O|FAHFA 18:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"565.5201","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.916","INCHIKEY":"NQJLCZWOOVLQNP-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPC 17:1","Average Mz (LCMS); Quant Mz (GCMS)":"566.3464","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.285","INCHIKEY":"LPMGFNAQZPADDZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCC"},{"Metabolite":"Cer 35:1;3O|Cer 17:1;3O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"566.5154","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.455","INCHIKEY":"BTFITVGYRKQQGF-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC 17:0","Average Mz (LCMS); Quant Mz (GCMS)":"568.362","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.803","INCHIKEY":"SRRQPVVYXBTRQK-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 34:1;4O|Cer 18:1;3O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"568.4944","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.752","INCHIKEY":"LASIERQJQDQHBD-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:0;3O|Cer 19:0;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"568.5306","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.922","INCHIKEY":"CUJNINNBWKCKKA-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:0;3O|Cer 18:0;2O/17:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"568.5313","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.543","INCHIKEY":"FCAGLPTUQJDWLS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 32:0;2O|Cer 16:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"570.5103","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.288","INCHIKEY":"GFUGOEQVSHGJMI-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 34:0;4O|Cer 18:0;3O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"570.5106","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.102","INCHIKEY":"RHIXBFQKTNYVCX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"LPI 16:0","Average Mz (LCMS); Quant Mz (GCMS)":"571.289","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.748","INCHIKEY":"UOXRPRZMAROFPH-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"SE 24:1;O4/12:0","Average Mz (LCMS); Quant Mz (GCMS)":"573.4528","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.111","INCHIKEY":"UYEDYUMWUKRZOV-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SL 32:0;O|SL 16:0;O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"574.451","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.752","INCHIKEY":"BYZCQWSWPJCDTB-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCC"},{"Metabolite":"LPC 18:3","Average Mz (LCMS); Quant Mz (GCMS)":"576.3312","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.926","INCHIKEY":"WKQNRCYKYCKESD-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"FAHFA 37:1;O|FAHFA 19:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"577.5203","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.575","INCHIKEY":"PAHZIPDHLOXNDJ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"LPC 18:2","Average Mz (LCMS); Quant Mz (GCMS)":"578.3469","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.097","INCHIKEY":"SPJFYYJXNPEZDW-FTJOPAKQSA-N","SMILES":"CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"AAHFA 37:0;O|AAHFA 15:0/22:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"579.5359","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.321","INCHIKEY":"WMBSFYLVTBPXND-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"LPS 22:0","Average Mz (LCMS); Quant Mz (GCMS)":"580.3622","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.993","INCHIKEY":"HRFWJAJQKOFYDE-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPC 18:1","Average Mz (LCMS); Quant Mz (GCMS)":"580.3623","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.601","INCHIKEY":"YAMUFBLWGFFICM-PTGWMXDISA-N","SMILES":"CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"LPC 18:0","Average Mz (LCMS); Quant Mz (GCMS)":"582.3776","Average Rt (min) (LCMS); Retention Index (GCMS)":"2.227","INCHIKEY":"IHNKQIMGVNPMTC-RUZDIDTESA-N","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"Cer 33:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"582.5104","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.407","INCHIKEY":"QBFXCLDNTKBAPQ-STSAHMJASA-N","SMILES":"CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCC)O"},{"Metabolite":"Cer 33:1;2O|Cer 18:1;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"582.5105","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.295","INCHIKEY":"HBULQAPKKLNTLT-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:0;3O|Cer 19:0;2O/17:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"582.547","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.778","INCHIKEY":"NQUPGZHTGZJYRB-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:5;O|FAHFA 20:5/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"583.4734","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.98","INCHIKEY":"TUNXNRUEMVIKIX-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CCCCCCCCC"},{"Metabolite":"Cer 33:0;2O|Cer 18:0;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"584.5263","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.525","INCHIKEY":"IZHDCKVGRKOGIB-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 33:0;2O|Cer 17:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"584.5264","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.638","INCHIKEY":"DOZYYOOUPWLLDT-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:4;O|FAHFA 20:4/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"585.4891","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.412","INCHIKEY":"SQQQJLIIGODIPJ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCCC"},{"Metabolite":"SL 33:1;O|SL 17:1;O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"586.4512","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.768","INCHIKEY":"ALGOLKUIEUHODE-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)C=CCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:3;O|FAHFA 20:3/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"587.5045","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.81","INCHIKEY":"QETRZBRSOYIFDZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)CCCCCCCCC"},{"Metabolite":"SL 32:1;2O|SL 17:0;O/15:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"588.4304","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.404","INCHIKEY":"SWGFXOLQPKZBAV-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCC"},{"Metabolite":"SL 33:0;O|SL 17:0;O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"588.4666","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.91","INCHIKEY":"VAIOFNYDSDBPOE-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:2;O|FAHFA 20:2/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"589.5195","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.321","INCHIKEY":"MOXYOWQOBVKOIV-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCC=CCC=CCCCCC)CCCCCCCCC"},{"Metabolite":"FAHFA 38:1;O|FAHFA 14:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"591.5358","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.995","INCHIKEY":"SDRRYUWFDGCPGE-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:1;O|FAHFA 20:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"591.5358","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.919","INCHIKEY":"OGEUWNZPTJVZJZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 38:1;2O|Cer 16:1;2O/22:0","Average Mz (LCMS); Quant Mz (GCMS)":"592.5671","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.169","INCHIKEY":"RIGQYOKCOHPLTC-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 38:0;O|FAHFA 20:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"593.5517","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.625","INCHIKEY":"CPUWAZCKTVNAGP-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 34:2;2O","Average Mz (LCMS); Quant Mz (GCMS)":"594.5104","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.18","INCHIKEY":"XXWRZIYYFPIQHE-XPAOSYCESA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=CCCC)O"},{"Metabolite":"Cer 34:2;2O|Cer 18:2;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"594.5105","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.409","INCHIKEY":"GMWIWVUTMCBDSP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"LPI 18:2","Average Mz (LCMS); Quant Mz (GCMS)":"595.2895","Average Rt (min) (LCMS); Retention Index (GCMS)":"0.735","INCHIKEY":"SAHCQBPGXQFTRA-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 36:1;4O|Cer 18:1;3O/18:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"596.5262","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.408","INCHIKEY":"JWEAJQTXONIOSM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 33:1;3O|Cer 18:0;2O/15:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"598.4976","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.901","INCHIKEY":"YZHPELIPKZCOMX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)C(O)CCCCCCC=CCCCCC"},{"Metabolite":"Cer 33:1;3O|Cer 17:1;2O/16:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"598.5051","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.074","INCHIKEY":"MRCZDNIYJMMBIJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 34:0;2O|Cer 19:0;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"598.5419","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.764","INCHIKEY":"BDCLPDGVLZPRCM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"LPI 18:0","Average Mz (LCMS); Quant Mz (GCMS)":"599.3206","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.381","INCHIKEY":"MXAFDFDAIFZFET-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 33:0;3O|Cer 17:0;2O/16:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"600.5211","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.877","INCHIKEY":"ANLFXSWKBRMPCT-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"SE 24:1;O4/14:0","Average Mz (LCMS); Quant Mz (GCMS)":"601.4838","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.377","INCHIKEY":"RSIQIZSOEXHKCV-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"LPC 20:4_LPC 20:4","Average Mz (LCMS); Quant Mz (GCMS)":"602.3466","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.159","INCHIKEY":"GOMVPVRDBLLHQC-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC=CCC=CCC=CCC=CCC"},{"Metabolite":"SL 33:1;2O|SL 17:0;O/16:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"602.4463","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.524","INCHIKEY":"RYTMIHAYDZBVFY-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCC"},{"Metabolite":"SL 34:0;O|SL 18:0;O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"602.4825","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.203","INCHIKEY":"MNAJGHLXIRWRGG-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCC"},{"Metabolite":"SL 34:0;O|SL 17:0;O/17:0","Average Mz (LCMS); Quant Mz (GCMS)":"602.4826","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.076","INCHIKEY":"TZCYDNHKEULKRU-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCCC"},{"Metabolite":"LPC 20:3","Average Mz (LCMS); Quant Mz (GCMS)":"604.3624","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.381","INCHIKEY":"XUDGAAFUMTTZCO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"SL 33:0;2O|SL 17:0;O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"604.4622","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.778","INCHIKEY":"HBVWYAQLNJJGTM-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 39:1;O|AAHFA 15:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"605.5516","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.263","INCHIKEY":"PORDMPXVLMRAMQ-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"LPC 20:2","Average Mz (LCMS); Quant Mz (GCMS)":"606.3784","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.776","INCHIKEY":"YYQVCMMXPIJVHY-ZOIJLGJPSA-N","SMILES":"CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O"},{"Metabolite":"Cer 35:3;2O|Cer 19:3;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"606.5112","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.343","INCHIKEY":"XAAAJVUZCYVFBM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCC=CCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 38:2;3O|Cer 18:2;2O/20:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"606.5469","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.392","INCHIKEY":"VEFFHOUFMFSQDR-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 39:1;2O|Cer 16:1;2O/23:0","Average Mz (LCMS); Quant Mz (GCMS)":"606.5826","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.51","INCHIKEY":"WYSRACVJQVNCRW-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 39:0;O|AAHFA 15:0/24:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"607.5674","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.985","INCHIKEY":"WPEFEDDPAPUHLL-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"LPS 24:0","Average Mz (LCMS); Quant Mz (GCMS)":"608.3941","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.47","INCHIKEY":"OLQDTQKHXIQBEI-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:2;2O|Cer 17:1;2O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"608.5269","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.493","INCHIKEY":"QBZDFSBLYKCYCD-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"FAHFA 40:6;O|FAHFA 22:6/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"609.4888","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.233","INCHIKEY":"XOAVRDYBDXXNJH-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCCCC"},{"Metabolite":"LPC 20:0","Average Mz (LCMS); Quant Mz (GCMS)":"610.4091","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.083","INCHIKEY":"UATOAILWGVYRQS-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:1;2O|Cer 18:0;2O/17:1","Average Mz (LCMS); Quant Mz (GCMS)":"610.5417","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.102","INCHIKEY":"QOTJOERSCQXOAS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCC"},{"Metabolite":"Cer 35:1;2O|Cer 17:0;2O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"610.5418","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.597","INCHIKEY":"CYOHCSWTHJRLOF-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 34:1;3O|Cer 18:1;2O/16:0;(2OH) Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"612.5209","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.251","INCHIKEY":"YWZGQPJRQXHVQX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 34:1;3O|Cer 18:1;2O/16:0;(2OH) Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"612.521","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.423","INCHIKEY":"YWZGQPJRQXHVQX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 34:1;3O|Cer 18:1;3O/16:0 Isomer C","Average Mz (LCMS); Quant Mz (GCMS)":"612.5211","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.056","INCHIKEY":"SUMVQFSAPMASFY-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:0;2O|Cer 19:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"612.5574","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.121","INCHIKEY":"IRQFLBWYZXKKGX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 35:0;2O|Cer 17:0;2O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"612.5578","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.342","INCHIKEY":"OEMOGFAQCPIEJS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"SL 35:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"614.4825","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.985","INCHIKEY":"WWFMDYAXIRTUPV-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 34:0;3O|Cer 17:0;2O/17:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"614.5369","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.113","INCHIKEY":"PWQBJCNBDUDXMV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"SL 34:1;2O|SL 18:0;O/16:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"616.4616","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.765","INCHIKEY":"YAYJLCBMDYDKCO-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCC"},{"Metabolite":"SL 34:1;2O|SL 17:0;O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"616.4617","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.666","INCHIKEY":"YRZIYESISSJXTK-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"SL 35:0;O|SL 18:0;O/17:0","Average Mz (LCMS); Quant Mz (GCMS)":"616.4981","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.346","INCHIKEY":"WDBODVRFPVBXLH-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:4;2O|Cer 18:1;2O/18:3","Average Mz (LCMS); Quant Mz (GCMS)":"618.5106","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.908","INCHIKEY":"HFHFQVJJXVVQIZ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"AAHFA 40:1;O|AAHFA 16:0/24:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"619.5671","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.744","INCHIKEY":"NYKFABLHIMHRGB-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCC=CCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 40:1;O|AAHFA 15:0/25:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"619.5673","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.639","INCHIKEY":"XQKRMOVYLBKXIB-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCC=CCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 40:1;O|FAHFA 22:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"619.5674","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.602","INCHIKEY":"RXAVCZVZSVSGFG-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 36:3;2O|Cer 18:1;2O/18:2","Average Mz (LCMS); Quant Mz (GCMS)":"620.526","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.329","INCHIKEY":"BCBBDQYDGOWPQS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 36:3;2O|Cer 18:2;2O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"620.5265","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.492","INCHIKEY":"QNIZVIQYMRVORM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"AAHFA 40:0;O|AAHFA 15:0/25:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"621.5831","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.32","INCHIKEY":"WCQZWQREWOYEQN-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 40:0;O|FAHFA 22:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"621.5834","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.291","INCHIKEY":"PIDAQVSWCBZFJB-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 36:2;2O|Cer 18:1;2O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"622.5421","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.582","INCHIKEY":"OBFSLMQLPNKVRW-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"NAGlySer 30:1;2O|NAGlySer 16:0;O(FA 14:0)","Average Mz (LCMS); Quant Mz (GCMS)":"625.4799","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.76","INCHIKEY":"YANUDEQDKLHMCF-UHFFFAOYSA-N","SMILES":"O=C(OC(CCCCCCC(=O)NCC(=O)NC(C(=O)O)CO)CCCCCCCC)CCCCCCCCCCCCC"},{"Metabolite":"LPC 22:6","Average Mz (LCMS); Quant Mz (GCMS)":"626.3469","Average Rt (min) (LCMS); Retention Index (GCMS)":"1.109","INCHIKEY":"LSOWKZULVQWMLY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCC=CCC=CCC=CCC=CCC=CCC=CCC"},{"Metabolite":"Cer 35:1;3O|Cer 18:1;2O/17:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"626.5369","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.307","INCHIKEY":"OKYFIRUWYSVDBS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:0;2O|Cer 18:0;2O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"626.5731","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.592","INCHIKEY":"KZTJQXAANJHSCE-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:0;2O|Cer 19:0;2O/17:0","Average Mz (LCMS); Quant Mz (GCMS)":"626.5731","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.463","INCHIKEY":"PHGFMCHYRVQIFN-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"},{"Metabolite":"SL 35:2;2O|SL 18:0;O/17:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"628.4622","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.796","INCHIKEY":"IRJRJCGECGFTQQ-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCC=CCCCC"},{"Metabolite":"SL 36:1;O|SL 18:0;O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"628.4982","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.254","INCHIKEY":"UVPABUSFJLZFPT-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"SL 35:1;2O|SL 18:0;O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"630.4772","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.92","INCHIKEY":"JVJJIQUNCYNGKI-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"Cer 37:3;2O|Cer 19:3;2O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"634.542","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.972","INCHIKEY":"JMAMJHVAFHHKCP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCC=CCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:2;3O|Cer 18:2;2O/22:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"634.5779","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.088","INCHIKEY":"CDXFXTJQNXLRGQ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"AAHFA 41:0;O|AAHFA 15:0/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"635.5989","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.643","INCHIKEY":"TVVDAQZAWMEXHI-UHFFFAOYSA-N","SMILES":"O=C(OC(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 37:2;2O|Cer 14:1;2O/23:1","Average Mz (LCMS); Quant Mz (GCMS)":"636.5581","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.139","INCHIKEY":"SBXLWQVGQKAUIZ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCC)CCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 40:1;3O|Cer 18:1;2O/22:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"636.5934","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.498","INCHIKEY":"FCCZDEAAQZWMGI-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG 26:0","Average Mz (LCMS); Quant Mz (GCMS)":"637.4088","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.102","INCHIKEY":"LULDSPIIVCQYOL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCC"},{"Metabolite":"Cer 36:2;3O|Cer 18:1;2O/18:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"638.5371","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.401","INCHIKEY":"OGMXRWJJGUINGB-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 36:2;3O|Cer 18:0;3O/18:2","Average Mz (LCMS); Quant Mz (GCMS)":"638.5372","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.983","INCHIKEY":"NWQKPXLMJDEMPK-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 37:1;2O|Cer 19:1;2O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"638.5731","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.695","INCHIKEY":"SYNRTDHNHQROOQ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 37:1;2O|Cer 16:1;2O/21:0","Average Mz (LCMS); Quant Mz (GCMS)":"638.5732","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.823","INCHIKEY":"SAQJMXGUQAMILA-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 37:1;2O|Cer 19:0;2O/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"638.5733","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.363","INCHIKEY":"SMODGBMPFYTMCK-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"NAGlySer 31:1;2O|NAGlySer 16:0;O(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"639.4955","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.965","INCHIKEY":"DCZGETGIFUPUNR-UHFFFAOYSA-N","SMILES":"O=C(OC(CCCCCCC(=O)NCC(=O)NC(C(=O)O)CO)CCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:1;3O|Cer 18:1;2O/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"640.5525","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.335","INCHIKEY":"ZNZKGWLGVHSOIV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:1;3O|Cer 18:1;3O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"640.5527","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.702","INCHIKEY":"DPSVAJOUDJRIIM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 39:0;4O|Cer 18:0;3O/21:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"640.5884","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.833","INCHIKEY":"HPLMLTZVVPFTRF-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 37:0;2O|Cer 19:0;2O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"640.5886","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.927","INCHIKEY":"MBKSSZFECMCNAH-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 37:0;2O|Cer 22:0;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"640.5891","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.053","INCHIKEY":"DCWCCLLRZPDYHD-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:0;3O|Cer 18:0;3O/18:0","Average Mz (LCMS); Quant Mz (GCMS)":"642.5679","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.06","INCHIKEY":"IEZRNEGTKRQRFV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"SL 36:1;2O|SL 19:0;O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"644.4932","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.077","INCHIKEY":"OMNREFQHINIONQ-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"SE 24:1;O4/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"645.5104","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.374","INCHIKEY":"FVAAHJZXLJWTPU-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)CCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"PE O-30:1|PE O-16:1_14:0","Average Mz (LCMS); Quant Mz (GCMS)":"646.4822","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.284","INCHIKEY":"RMKKROAVVNFRJY-UHFFFAOYSA-N","SMILES":"O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 33:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"647.5136","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.808","INCHIKEY":"IYIJKCGUMFDESP-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 33:0;2O|PE-Cer 18:0;2O/15:0","Average Mz (LCMS); Quant Mz (GCMS)":"647.514","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.714","INCHIKEY":"SFWYEZWCOIHXLN-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"FAHFA 42:1;O|FAHFA 24:1/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"647.5991","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.252","INCHIKEY":"MIDOZPGUETUQAG-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"PE 29:0|PE 14:0_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"648.4617","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.646","INCHIKEY":"VQQFJLCUEFKGHJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC"},{"Metabolite":"PG O-28:1|PG O-14:1_14:0","Average Mz (LCMS); Quant Mz (GCMS)":"649.4457","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.688","INCHIKEY":"QCWYKTIEKGEUAX-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 32:0;3O|PE-Cer 16:0;2O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"649.493","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.02","INCHIKEY":"ONEVVBLGPZZTMY-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"FAHFA 42:0;O|FAHFA 24:0/18:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"649.6149","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.92","INCHIKEY":"VEJOATDCDCVNRZ-UHFFFAOYSA-N","SMILES":"O=C(O)CCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC"},{"Metabolite":"Cer 38:2;2O|Cer 18:0;2O/20:2","Average Mz (LCMS); Quant Mz (GCMS)":"650.5738","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.136","INCHIKEY":"KEFPNWIHZHKGBU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"SE 24:1;O4/18:3","Average Mz (LCMS); Quant Mz (GCMS)":"651.4998","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.394","INCHIKEY":"AHXOKELWZLQCQP-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCC=CCC=CCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"Cer 40:1;4O|Cer 18:1;3O/22:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"652.5888","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.818","INCHIKEY":"SUIXAFDIHPOBSV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"NAGlySer 32:1;2O|NAGlySer 17:0;O(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"653.5113","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.138","INCHIKEY":"LXDFIAPIXQCQPG-UHFFFAOYSA-N","SMILES":"O=C(OC(CCCCCCCC(=O)NCC(=O)NC(C(=O)O)CO)CCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:0;4O|Cer 18:0;3O/22:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"654.6044","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.167","INCHIKEY":"XJDLBNONNWFVMN-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 38:0;2O|Cer 22:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"654.6049","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.392","INCHIKEY":"DHBIHSUCQLJNIG-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"SE 24:1;O4/18:1","Average Mz (LCMS); Quant Mz (GCMS)":"655.5308","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.775","INCHIKEY":"SETZXCDZKDISRM-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SL 37:2;2O|SL 20:1;O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"656.4933","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.988","INCHIKEY":"KARKFMZUGJLUMR-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)C=CCCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"SL 37:2;2O|SL 18:0;O/19:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"656.4935","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.284","INCHIKEY":"LUIHTDOXQMHNEM-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCC=CCC=CCCCCCC"},{"Metabolite":"Cer 37:0;3O|Cer 19:0;2O/18:0;(3OH)","Average Mz (LCMS); Quant Mz (GCMS)":"656.5837","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.122","INCHIKEY":"VRERGFPBCSGAEJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 36:0;4O|Cer 18:0;3O/18:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"658.5632","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.773","INCHIKEY":"BBAFBDLICMHBNU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 34:0;2O|PE-Cer 18:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"661.5294","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.027","INCHIKEY":"BXUACRNRHHRDQP-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 30:0|PE 15:0_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"662.4771","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.949","INCHIKEY":"SKVKIGSFTGVBOX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"PG O-29:1|PG O-14:1_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"663.4627","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.746","INCHIKEY":"VNPZOEZIJYYYFW-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 33:0;3O|PE-Cer 17:0;2O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"663.5086","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.298","INCHIKEY":"QVAVUFMUDDFKTN-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"Cer 41:2;4O|Cer 18:1;3O/23:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"664.5883","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.534","INCHIKEY":"WOVACEOQWRGUAL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 39:2;2O|Cer 16:1;2O/23:1","Average Mz (LCMS); Quant Mz (GCMS)":"664.5891","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.925","INCHIKEY":"CGOZISWNVNXXTC-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 39:2;2O|Cer 17:1;2O/22:1","Average Mz (LCMS); Quant Mz (GCMS)":"664.5892","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.812","INCHIKEY":"USTGJUYHSWCYMJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"PG 28:0","Average Mz (LCMS); Quant Mz (GCMS)":"665.4396","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.458","INCHIKEY":"JJJHMQOYSWPKDB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCC"},{"Metabolite":"Cer 39:0;2O|Cer 22:0;2O/17:0","Average Mz (LCMS); Quant Mz (GCMS)":"668.6204","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.611","INCHIKEY":"RCMIRWXHYFNLKV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 39:0;2O|Cer 16:0;2O/23:0","Average Mz (LCMS); Quant Mz (GCMS)":"668.6206","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.727","INCHIKEY":"AZFQOICLECWXHI-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SE 24:1;O4/18:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"669.5105","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.318","INCHIKEY":"KWJTVVZXEIYQNL-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCC=CCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"Cer 38:0;3O|Cer 18:0;3O/20:0","Average Mz (LCMS); Quant Mz (GCMS)":"670.5997","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.766","INCHIKEY":"HFJJUTILDZFUOE-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SE 24:1;O4/18:1;O Isomer C","Average Mz (LCMS); Quant Mz (GCMS)":"671.5259","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.81","INCHIKEY":"SNEKKBMAVLHUIL-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SE 24:1;O4/18:1;O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"671.5261","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.492","INCHIKEY":"SNEKKBMAVLHUIL-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SE 24:1;O4/18:1;O Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"671.5263","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.704","INCHIKEY":"SNEKKBMAVLHUIL-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SE 24:1;O4/18:0;O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"673.5414","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.426","INCHIKEY":"QCTWQRBKKIUVJE-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC(O)CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SE 24:1;O4/18:0;O Isomer C","Average Mz (LCMS); Quant Mz (GCMS)":"673.5415","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.754","INCHIKEY":"QCTWQRBKKIUVJE-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC(O)CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"SE 24:1;O4/18:0;O Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"673.5416","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.639","INCHIKEY":"QCTWQRBKKIUVJE-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC(O)CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"PE 31:1","Average Mz (LCMS); Quant Mz (GCMS)":"674.4767","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.813","INCHIKEY":"YMEQXDCYZVOOFR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 35:0;2O|PE-Cer 19:0;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"675.5452","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.36","INCHIKEY":"KJAFMNGMNBLKNF-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 31:0|PE 15:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"676.4927","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.268","INCHIKEY":"DCIHLTIBNFDPMW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:3;2O|Cer 18:1;2O/22:2","Average Mz (LCMS); Quant Mz (GCMS)":"676.5886","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.579","INCHIKEY":"UEYFSMQWOHTOBM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PG O-30:1|PG O-14:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"677.4768","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.303","INCHIKEY":"NWEVNYBWMFVSHV-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 34:0;3O|PE-Cer 18:0;2O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"677.524","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.51","INCHIKEY":"HEMGTJKEYMLUAN-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"Cer 42:2;4O|Cer 18:1;3O/24:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"678.6044","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.792","INCHIKEY":"POCWXGCAMRCEMF-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 42:2;4O|Cer 18:0;3O/24:2;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"678.6045","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.58","INCHIKEY":"KHJMXMFTQSAJFU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"Cer 40:2;2O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"678.6049","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.151","INCHIKEY":"HILTUFAERVOALR-MQXYEJFFSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=CCCC)O"},{"Metabolite":"Cer 40:2;2O Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"678.6049","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.251","INCHIKEY":"HILTUFAERVOALR-MQXYEJFFSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=CCCC)O"},{"Metabolite":"SE 24:1;O4/20:3","Average Mz (LCMS); Quant Mz (GCMS)":"679.5309","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.36","INCHIKEY":"VVCIGSMVPOWHFS-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCCCC=CCC=CCC=CCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"Cer 42:1;4O|Cer 18:1;3O/24:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"680.6199","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.489","INCHIKEY":"BIVGPKIBTGZJJH-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:1;2O|Cer 18:0;2O/22:1","Average Mz (LCMS); Quant Mz (GCMS)":"680.6209","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.406","INCHIKEY":"AOHMXFJFQLUIJL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 39:1;3O|Cer 18:1;3O/21:0","Average Mz (LCMS); Quant Mz (GCMS)":"682.5996","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.776","INCHIKEY":"ZNIXOYGEUSUMRP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"682.636","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.052","INCHIKEY":"SXPRAKSDHOEHIG-ZESVVUHVSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O"},{"Metabolite":"Cer 38:1;4O|Cer 18:1;3O/20:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"684.5787","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.103","INCHIKEY":"RIAQFLRTXLRBQM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 38:0;4O|Cer 18:0;3O/20:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"686.5939","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.472","INCHIKEY":"RYCCNLKFNBMCIU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 32:1|PE 14:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"688.4927","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.128","INCHIKEY":"QZGYPUQNTDWNBR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 35:1;3O|PE-Cer 18:0;2O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"689.5244","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.635","INCHIKEY":"CXXYHERZFNZNDR-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCC=CCCCCCC"},{"Metabolite":"PE 32:0|PE 15:0_17:0","Average Mz (LCMS); Quant Mz (GCMS)":"690.5082","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.483","INCHIKEY":"KRXWIRXSPWSNBJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)32:0|LPE-N (FA 16:0)16:0","Average Mz (LCMS); Quant Mz (GCMS)":"690.5087","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.131","INCHIKEY":"VXNFVSFEDKCAHO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"PG O-31:1|PG O-16:1_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"691.4925","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.476","INCHIKEY":"SODAVSRSCJGLSH-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC"},{"Metabolite":"PG O-31:1|PG O-15:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"691.4927","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.27","INCHIKEY":"VTWZDQGTPDKHML-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PE-Cer 35:0;3O|PE-Cer 18:0;2O/17:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"691.5401","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.818","INCHIKEY":"RESZGEDHBKXZKO-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:2;4O|Cer 18:1;3O/25:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"692.6195","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.109","INCHIKEY":"FUQPFYJJKAPKKG-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 41:2;2O|Cer 18:2;2O/23:0","Average Mz (LCMS); Quant Mz (GCMS)":"692.6205","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.595","INCHIKEY":"YVMFSKMDQVDKIS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 41:2;2O|Cer 17:1;2O/24:1","Average Mz (LCMS); Quant Mz (GCMS)":"692.6213","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.478","INCHIKEY":"IHCUODHUCJDYIO-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"PG 30:0","Average Mz (LCMS); Quant Mz (GCMS)":"693.4716","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.095","INCHIKEY":"ZAXBYLHGBBMAAY-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCC"},{"Metabolite":"Cer 41:1;2O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"694.6361","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.149","INCHIKEY":"NAJHAHQNQCNWOP-PUYNVXOJSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"Cer 41:0;2O|Cer 18:0;2O/23:0","Average Mz (LCMS); Quant Mz (GCMS)":"696.6518","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.368","INCHIKEY":"FTSDYFFYZJTACJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 39:1;4O|Cer 18:1;3O/21:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"698.5943","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.468","INCHIKEY":"UFCCKRLRJHVCPX-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 40:0;3O|Cer 18:0;3O/22:0","Average Mz (LCMS); Quant Mz (GCMS)":"698.6302","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.454","INCHIKEY":"CIMNZQFRNXDRER-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 33:2|PE 15:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"700.4929","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.931","INCHIKEY":"QAXAIGXHZKFJPP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"PE P-34:1 and PE O-34:2","Average Mz (LCMS); Quant Mz (GCMS)":"700.5287","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.098","INCHIKEY":"ZOSSFCIAXYNTHL-CSTBBDSDSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=CCCCCCC/C=CCCCCCCCC)COP(=O)(O)OCCN"},{"Metabolite":"PE 33:1|PE 15:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"702.5087","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.443","INCHIKEY":"ADCNXGARWPJRBV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"PE 33:1|PE 16:0_17:1","Average Mz (LCMS); Quant Mz (GCMS)":"702.5087","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.558","INCHIKEY":"CBDUTJYWWDMHBN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"PG O-32:2|PG O-18:2_14:0","Average Mz (LCMS); Quant Mz (GCMS)":"703.4929","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.362","INCHIKEY":"CZWOHNMCZXFYLB-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCC"},{"Metabolite":"PE 33:0|PE 15:0_18:0","Average Mz (LCMS); Quant Mz (GCMS)":"704.524","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.927","INCHIKEY":"OZKFXEPRCADVOK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:3;2O|Cer 18:1;2O/24:2","Average Mz (LCMS); Quant Mz (GCMS)":"704.6205","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.226","INCHIKEY":"GGSZJXUUQMDAST-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCC=CCCCCCCC"},{"Metabolite":"PG O-32:1|PG O-16:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"705.5076","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.479","INCHIKEY":"HGVUKPKYWINIAT-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG O-32:1|PG O-15:1_17:0","Average Mz (LCMS); Quant Mz (GCMS)":"705.5083","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.665","INCHIKEY":"CRJINAVZFKZAOO-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCC"},{"Metabolite":"PS 30:0|PS 15:0_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"706.4675","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.94","INCHIKEY":"NRQQGYJXZDJFLL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:2;2O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"706.6363","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.8","INCHIKEY":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","SMILES":"CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O"},{"Metabolite":"Cer 42:2;2O Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"706.6365","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.916","INCHIKEY":"VJSBNBBOSZJDKB-KPEYJIHVSA-N","SMILES":"CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O"},{"Metabolite":"Cer 44:2;4O|Cer 18:1;3O/26:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"706.637","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.452","INCHIKEY":"HSOBMAIYQOINFV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"PG 31:0","Average Mz (LCMS); Quant Mz (GCMS)":"707.4874","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.27","INCHIKEY":"XJCOWHHMMBKIKB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC"},{"Metabolite":"Cer 41:2;3O|Cer 18:2;2O/23:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"708.6147","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.465","INCHIKEY":"HDOAFAWPMSBHGT-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:1;2O|Cer 18:0;2O/24:1","Average Mz (LCMS); Quant Mz (GCMS)":"708.652","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.026","INCHIKEY":"WLDYKNUYRLBSJM-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 41:1;3O|Cer 18:1;2O/23:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"710.6309","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.824","INCHIKEY":"SDFGVADIYWFGIV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"710.6674","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.673","INCHIKEY":"BPLYVSYSBPLDOA-WVILEFPPSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O"},{"Metabolite":"SE 24:1;O4/22:1","Average Mz (LCMS); Quant Mz (GCMS)":"711.5943","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.71","INCHIKEY":"USHTWVSUEQFZHL-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"LPE-N (FA)34:3|LPE-N (FA 18:3)16:0","Average Mz (LCMS); Quant Mz (GCMS)":"712.493","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.621","INCHIKEY":"LKBQGWJZRFRHCJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC"},{"Metabolite":"SL 41:2;2O|SL 21:1;O/20:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"712.5528","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.696","INCHIKEY":"DHWJBBXLLVBUHU-UHFFFAOYSA-N","SMILES":"O=C(N(CC(O)C=CCCCCCCCCCCCCCCCC)CS(=O)(=O)O)C(O)CCCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPE-N (FA)34:2|LPE-N (FA 18:2)16:0","Average Mz (LCMS); Quant Mz (GCMS)":"714.5088","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.882","INCHIKEY":"PCFLXHVJMLSQIP-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"PE 34:2|PE 16:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"714.5089","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.299","INCHIKEY":"HBZNVZIRJWODIB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)34:1|LPE-N (FA 18:1)16:0","Average Mz (LCMS); Quant Mz (GCMS)":"716.5243","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.211","INCHIKEY":"BKIBJAFJUCACAY-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:4;2O|Cer 19:3;2O/24:1","Average Mz (LCMS); Quant Mz (GCMS)":"716.621","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.331","INCHIKEY":"JIDIMSKRDPEDAK-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCC=CCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"PG O-33:2|PG O-18:2_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"717.5086","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.588","INCHIKEY":"WADMXVVTFOFYKC-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)34:0|LPE-N (FA 18:0)16:0","Average Mz (LCMS); Quant Mz (GCMS)":"718.5405","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.628","INCHIKEY":"FCMWIXDLNNYYPR-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 32:1|PG 16:0_16:1","Average Mz (LCMS); Quant Mz (GCMS)":"719.4904","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.167","INCHIKEY":"NOFOTAHTYLXZNV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"MGDG 27:0|MGDG 10:0_17:0","Average Mz (LCMS); Quant Mz (GCMS)":"719.4959","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.578","INCHIKEY":"BCWJSTPUYZQVSN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCC"},{"Metabolite":"PG O-33:1|PG O-16:1_17:0","Average Mz (LCMS); Quant Mz (GCMS)":"719.5244","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.99","INCHIKEY":"LIKCPESZSZXWBS-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCC"},{"Metabolite":"PS 31:0|PS 15:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"720.4832","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.182","INCHIKEY":"YMQHGFKMTUEJFL-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCC"},{"Metabolite":"PG 32:0|PG 16:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"721.503","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.593","INCHIKEY":"BIABMEZBCHDPBV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"722.6681","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.659","INCHIKEY":"QHPYSHVSWAOLHS-PVNBSDFKSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"Cer 42:1;3O|Cer 18:1;3O/24:0 Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"724.6467","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.802","INCHIKEY":"WLPNRZCQBKEKIH-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:1;3O|Cer 18:1;2O/24:0 Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"724.6468","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.142","INCHIKEY":"WAYLDHLWVYQNSQ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:1;3O|Cer 18:0;3O/24:1","Average Mz (LCMS); Quant Mz (GCMS)":"724.6475","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.434","INCHIKEY":"UJKUTCUTCLVWEN-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 43:0;2O|Cer 18:0;2O/25:0","Average Mz (LCMS); Quant Mz (GCMS)":"724.6831","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.967","INCHIKEY":"HCDLRJUFVJOBJP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 41:1;4O|Cer 18:1;3O/23:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"726.6261","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.162","INCHIKEY":"TYVDMHBPUUFNQL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:0;3O|Cer 18:0;3O/24:0 Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"726.6626","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.111","INCHIKEY":"ZESJDNWGTANZCC-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE O-36:2","Average Mz (LCMS); Quant Mz (GCMS)":"728.561","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.783","INCHIKEY":"OBAAWAYLQLYWNN-KHFVPPDWSA-N","SMILES":"CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=CCCCCCC/C=CCCCCCCCC)COP(=O)(O)OCCN"},{"Metabolite":"Cer 41:0;4O|Cer 18:0;3O/23:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"728.6414","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.505","INCHIKEY":"LXCDJSOYWPJYDC-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG O-34:2|PG O-18:2_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"731.5244","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.875","INCHIKEY":"XSWCRANSDRZFQW-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 33:1","Average Mz (LCMS); Quant Mz (GCMS)":"733.5032","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.397","INCHIKEY":"CAKDJPLPYOYWLK-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCC"},{"Metabolite":"PG 33:1|PG 16:0_17:1","Average Mz (LCMS); Quant Mz (GCMS)":"733.5039","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.508","INCHIKEY":"PKPZZNIIECIREJ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG O-34:1|PG O-18:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"733.5398","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.384","INCHIKEY":"HYKWYOORLWSMCU-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:2;2O|Cer 18:1;2O/26:1","Average Mz (LCMS); Quant Mz (GCMS)":"734.6681","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.42","INCHIKEY":"AQKMDEJRGNVGLA-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)36:5","Average Mz (LCMS); Quant Mz (GCMS)":"736.4931","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.405","INCHIKEY":"GNRHOXKRVMNXLX-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCC=CCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 44:1;2O|Cer 18:1;2O/26:0","Average Mz (LCMS); Quant Mz (GCMS)":"736.6835","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.052","INCHIKEY":"CJROVRTUSFQVMR-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:1;2O|Cer 18:0;2O/26:1","Average Mz (LCMS); Quant Mz (GCMS)":"736.6836","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.636","INCHIKEY":"RAJZZVUBSHAQSL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)36:4|LPE-N (FA 18:2)18:2","Average Mz (LCMS); Quant Mz (GCMS)":"738.5088","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.637","INCHIKEY":"WXFAAOLVJRKSTM-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 43:1;3O|Cer 18:1;3O/25:0","Average Mz (LCMS); Quant Mz (GCMS)":"738.6629","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.122","INCHIKEY":"VROFEAHIQIWNEJ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:1;3O|Cer 20:1;2O/23:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"738.6634","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.448","INCHIKEY":"XZEWTONUCLHHIS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:0;2O|Cer 18:0;2O/26:0","Average Mz (LCMS); Quant Mz (GCMS)":"738.6989","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.249","INCHIKEY":"NWERZHCPHDHUMO-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"LPE-N (FA)36:3|LPE-N (FA 18:1)18:2","Average Mz (LCMS); Quant Mz (GCMS)":"740.5245","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.936","INCHIKEY":"RFYRCFWXQZMHCA-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 42:1;4O|Cer 18:0;3O/24:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"740.6418","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.153","INCHIKEY":"VLYZTRXYHZTBJS-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 43:0;3O|Cer 18:0;3O/25:0","Average Mz (LCMS); Quant Mz (GCMS)":"740.6781","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.425","INCHIKEY":"PMJABXIZLCOFDV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PE 36:2|PE 18:1_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"742.5396","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.875","INCHIKEY":"MWRBNPKJOOWZPW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPE-N (FA)36:2|LPE-N (FA 18:1)18:1","Average Mz (LCMS); Quant Mz (GCMS)":"742.5402","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.244","INCHIKEY":"UQJFAJZAVYKPEN-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPE-N (FA)36:2|LPE-N (FA 18:2)18:0","Average Mz (LCMS); Quant Mz (GCMS)":"742.5402","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.334","INCHIKEY":"SHOLKWFGWBNJLQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 42:0;4O|Cer 18:0;3O/24:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"742.6574","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.833","INCHIKEY":"ZFUXWVVVWGWGPQ-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG 34:2|PG 16:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"745.5034","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.046","INCHIKEY":"ATBOMIWRCZXYSZ-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 34:1|PG 16:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"747.5194","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.656","INCHIKEY":"PAZGBAOHGQRCBP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC"},{"Metabolite":"SM 33:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"747.5667","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.55","INCHIKEY":"LQINJRUGTUOHGS-YPDYIYJKSA-N","SMILES":"CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"SE 24:1;O4/24:4;O","Average Mz (LCMS); Quant Mz (GCMS)":"749.5731","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.85","INCHIKEY":"FNCJHICGMJETJM-UHFFFAOYSA-N","SMILES":"O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC(O)CCC=CCC=CCC=CCC=CCC)CCC4(C)C3CC(O)C12C"},{"Metabolite":"PE P-38:4 or PE O-38:5","Average Mz (LCMS); Quant Mz (GCMS)":"750.5456","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.154","INCHIKEY":"URPXXNCTXCOATD-FXMFQVEGSA-N","SMILES":"CCCCCCCCCCCCCCCC/C=COC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC"},{"Metabolite":"Cer 44:2;3O|Cer 18:2;2O/26:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"750.6627","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.391","INCHIKEY":"ALFGKGZXMIJVQE-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:2;3O|Cer 20:1;2O/24:1;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"750.6634","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.108","INCHIKEY":"PYFNAIKFRRLKPU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"Cer 44:1;3O|Cer 20:1;2O/24:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"752.6783","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.741","INCHIKEY":"ZEHOOLFQJBPFJO-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:1;3O|Cer 18:1;3O/26:0","Average Mz (LCMS); Quant Mz (GCMS)":"752.6787","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.441","INCHIKEY":"BNTSRXHBAPIDEL-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:1;4O|Cer 18:1;3O/25:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"754.6573","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.83","INCHIKEY":"PBLGRAOOBKNRGK-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 44:0;3O|Cer 18:0;3O/26:0 Isomer B","Average Mz (LCMS); Quant Mz (GCMS)":"754.6937","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.726","INCHIKEY":"GKRXVCWVXYHWOD-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 34:2;2O|HexCer 18:2;2O/16:0","Average Mz (LCMS); Quant Mz (GCMS)":"756.5641","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.803","INCHIKEY":"VCLOTRNDBUPTQD-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"Cer 43:0;4O|Cer 18:0;3O/25:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"756.673","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.151","INCHIKEY":"YADUGDLSXPPFIP-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG O-36:2|PG O-18:1_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"759.5551","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.447","INCHIKEY":"CXUKRHJPFLFEET-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"MGDG O-31:1|MGDG O-15:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"759.5632","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.07","INCHIKEY":"JPMYRXLWFHUXNU-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"SM 34:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"761.5821","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.844","INCHIKEY":"RWKUXQNLWDTSLO-GWQJGLRPSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"SM 34:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"763.5981","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.078","INCHIKEY":"QHZIGNLCLJPLCU-QPPIDDCLSA-N","SMILES":"CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O"},{"Metabolite":"Cer 46:1;2O|Cer 22:1;2O/24:0","Average Mz (LCMS); Quant Mz (GCMS)":"764.7145","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.589","INCHIKEY":"ADQUSTYBJUQMMU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C=CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PI O-30:1|PI O-15:1_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"765.4929","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.058","INCHIKEY":"AUJAOAYSNMUVMD-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"DGGA 34:3|DGGA 16:0_18:31","Average Mz (LCMS); Quant Mz (GCMS)":"765.5167","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.838","INCHIKEY":"GRQWEXRTFAUFIC-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"Cer 46:0;2O|Cer 20:0;2O/26:0","Average Mz (LCMS); Quant Mz (GCMS)":"766.7304","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.776","INCHIKEY":"VPEAVPNLCFWDRE-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"DGGA 34:2|DGGA 16:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"767.5318","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.164","INCHIKEY":"BUAACCTZRHRKAS-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 44:1;4O|Cer 18:1;3O/26:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"768.673","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.138","INCHIKEY":"KRLRTEPRANCGSV-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG 36:4|PG 18:2_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"769.5038","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.759","INCHIKEY":"AKWGRDPPGYFWIW-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Cer 44:0;4O|Cer 18:0;3O/26:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"770.6886","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.459","INCHIKEY":"XNLFLZXNXQVPII-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PG 36:3|PG 18:1_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"771.5193","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.023","INCHIKEY":"FSVTVWTVWNNIQX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"MGDG O-32:2|MGDG O-16:2_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"771.5637","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.909","INCHIKEY":"YCNGDMMOGHBEGU-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 34:2;3O|HexCer 17:0;2O/17:2;O","Average Mz (LCMS); Quant Mz (GCMS)":"772.5587","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.575","INCHIKEY":"OVQXBSLDGAYCMJ-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCC=CCC=CCCCC"},{"Metabolite":"MGDG O-32:1|MGDG O-16:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"773.579","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.529","INCHIKEY":"RUYNXTAQHJRETE-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 34:1;3O|HexCer 17:0;2O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"774.5726","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.769","INCHIKEY":"JKCBACYQZWAEEZ-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"PI O-31:1|PI O-16:1_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"779.509","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.301","INCHIKEY":"LXTYSDONVJAQHL-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 34:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"780.5406","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.074","INCHIKEY":"GHIZCICYGGALKC-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 30:0|PI 15:0_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"781.4879","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.886","INCHIKEY":"OFVAIXJLDBACOV-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 33:0;3O|PI-Cer 17:0;2O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"782.5195","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.462","INCHIKEY":"KVKCKWVSLHAWAY-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"Cer 46:0;3O|Cer 20:0;3O/26:0","Average Mz (LCMS); Quant Mz (GCMS)":"782.7251","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.293","INCHIKEY":"XXCJZFVZHPNILU-UHFFFAOYSA-N","SMILES":"O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 35:2;3O","Average Mz (LCMS); Quant Mz (GCMS)":"786.5748","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.85","INCHIKEY":"PGSDDLGWOUKUDO-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCCC)C(O)CCCCCCC=CCCC"},{"Metabolite":"MGDG O-33:1|MGDG O-18:1_15:0","Average Mz (LCMS); Quant Mz (GCMS)":"787.5947","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.75","INCHIKEY":"CRYJONMQBOHMKJ-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"MGDG 32:0","Average Mz (LCMS); Quant Mz (GCMS)":"789.5718","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.299","INCHIKEY":"DXKKXHVHUMXURD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"DGGA 36:4|DGGA 18:2_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"791.5325","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.882","INCHIKEY":"SKYDVQSCUMHCMP-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PC 32:0","Average Mz (LCMS); Quant Mz (GCMS)":"792.5771","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.582","INCHIKEY":"KILNVBDSWZSGLL-KXQOOQHDSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC"},{"Metabolite":"SQDG 32:0|SQDG 16:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"793.5149","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.381","INCHIKEY":"RVUUQPKXGDTQPG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"DGGA 36:3|DGGA 18:1_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"793.548","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.228","INCHIKEY":"VBTJCNBNATWYNG-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PI-Cer 35:0;2O|PI-Cer 13:0;2O/22:0","Average Mz (LCMS); Quant Mz (GCMS)":"794.556","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.196","INCHIKEY":"WXUMQILUDOWUKS-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PI 31:0|PI 15:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"795.5039","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.127","INCHIKEY":"JALDXLTZFMFDKA-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 34:0;3O|PI-Cer 18:0;2O/16:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"796.5353","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.614","INCHIKEY":"QEJGJFVAQXAHPY-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCC"},{"Metabolite":"MGDG O-34:3|MGDG O-18:3_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"797.579","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.052","INCHIKEY":"WMQXUECLBGSSBX-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"MGDG O-34:2|MGDG O-18:2_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"799.5948","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.578","INCHIKEY":"ORGAOEBNTKRBIA-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PG 38:2|PG 18:1_20:1","Average Mz (LCMS); Quant Mz (GCMS)":"801.566","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.265","INCHIKEY":"IMCUMKCJDBGHKN-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"MGDG O-34:1|MGDG O-18:1_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"801.6105","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.194","INCHIKEY":"JVOGCNLXXXLAFT-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"MGDG 34:6|MGDG 16:3_18:3","Average Mz (LCMS); Quant Mz (GCMS)":"805.5119","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.979","INCHIKEY":"ICYUEMSNVJJVHR-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O)CCCCCC=CCC=CCC=CCC"},{"Metabolite":"PI-Cer 35:1;3O","Average Mz (LCMS); Quant Mz (GCMS)":"808.5354","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.734","INCHIKEY":"HOUQYHDYCGDMSV-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C=CCCCCCCC)CC(O)CCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 36:0;2O","Average Mz (LCMS); Quant Mz (GCMS)":"808.5722","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.36","INCHIKEY":"MNJNWBSBTVIDOB-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 35:0;3O|PI-Cer 18:0;2O/17:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"810.551","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.835","INCHIKEY":"KJQLCVWLCBMXOC-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC"},{"Metabolite":"MGDG O-35:2|MGDG O-19:2_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"813.6104","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.033","INCHIKEY":"VYWDZYBGXYFWQH-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"GlcCer 38:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"814.6423","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.457","INCHIKEY":"DFELABABMXOKTD-IYFIADHGSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"SQDG 34:3|SQDG 16:0_18:3","Average Mz (LCMS); Quant Mz (GCMS)":"815.4996","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.798","INCHIKEY":"PUAZHUYVSFVFNU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"SQDG 34:2","Average Mz (LCMS); Quant Mz (GCMS)":"817.5151","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.108","INCHIKEY":"LOZJMRGYMGMBTB-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"SQDG 34:1|SQDG 16:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"819.5308","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.442","INCHIKEY":"SQOJCPIJIDPYDD-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC"},{"Metabolite":"PI-Cer 36:0;3O|PI-Cer 22:0;2O/14:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"824.567","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.997","INCHIKEY":"ONUCVTSZNJMVTH-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCC"},{"Metabolite":"MGDG O-36:3|MGDG O-18:2_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"825.6109","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.684","INCHIKEY":"WTKQDMXGPJJSNN-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"MGDG O-36:2|MGDG O-18:1_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"827.6269","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.237","INCHIKEY":"HTRDGQGDQREALD-UHFFFAOYSA-N","SMILES":"O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"LPE-N (FA)42:1|LPE-N (FA 18:1)24:0","Average Mz (LCMS); Quant Mz (GCMS)":"828.6496","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.44","INCHIKEY":"KQTQORYCIFUJOT-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 42:0;3O|HexCer 16:0;2O/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"828.6936","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.856","INCHIKEY":"XDLGVHOEYSAYLK-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 38:1;3O|HexCer 21:0;2O/17:1;O","Average Mz (LCMS); Quant Mz (GCMS)":"830.6373","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.093","INCHIKEY":"AEWQTVJXZCQGIY-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCC"},{"Metabolite":"SM 39:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"831.6584","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.556","INCHIKEY":"YXSZOBWVQJIWNE-LUJNSPTCSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"PI 34:2|PI 16:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"833.5196","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.149","INCHIKEY":"ZPUUVEHXYAPJAQ-KOHXHNRGSA-N","SMILES":"[C@]([H])(OC(CCCCCCC/C=CC/C=CCCCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCCCC)=O"},{"Metabolite":"PI 34:1|PI 16:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"835.5356","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.522","INCHIKEY":"PDLAMJKMOKWLAJ-AGORXRROSA-N","SMILES":"[C@]([H])(OC(CCCCCCC/C=CCCCCCCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCCCC)=O"},{"Metabolite":"SQDG 36:6|SQDG 18:3_18:3","Average Mz (LCMS); Quant Mz (GCMS)":"837.4842","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.354","INCHIKEY":"LCFUHZTZHHVDNX-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC"},{"Metabolite":"PI-Cer 37:0;3O|PI-Cer 22:0;2O/15:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"838.5822","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.242","INCHIKEY":"CQPXPEKOCQETEL-UHFFFAOYSA-N","SMILES":"O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCC"},{"Metabolite":"Cer 49:1;4O|Cer 17:0;2O/17:0;(3OH)(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"838.7513","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.129","INCHIKEY":"ADXWNRFIPPOLTL-UHFFFAOYSA-N","SMILES":"O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"GlcCer 40:1;2O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"842.6734","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.144","INCHIKEY":"YIGARKIIFOHVPF-YAEABVQUSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"HexCer 42:1;4O|HexCer 18:1;3O/24:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"842.6735","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.973","INCHIKEY":"QZNIVVAKPLIDJX-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"Cer 50:1;4O|Cer 18:0;2O/17:0;(3OH)(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"852.7671","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.31","INCHIKEY":"QEKDEBOPACJDST-UHFFFAOYSA-N","SMILES":"O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"HexCer 44:1;3O|HexCer 18:1;2O/26:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"854.7098","Average Rt (min) (LCMS); Retention Index (GCMS)":"8.226","INCHIKEY":"DLDHNLMAQMFNFM-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"GlcCer 41:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"856.6893","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.476","INCHIKEY":"SJGWLQDELUWRDA-MUYAOIFFSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"PI 36:4","Average Mz (LCMS); Quant Mz (GCMS)":"857.52","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.089","INCHIKEY":"WPXXYOUAQYYXER-BFRKKRKTSA-N","SMILES":"[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O"},{"Metabolite":"HexCer 40:0;3O","Average Mz (LCMS); Quant Mz (GCMS)":"860.6843","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.209","INCHIKEY":"UPHZKDVGQWRSBI-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC"},{"Metabolite":"PI 36:2","Average Mz (LCMS); Quant Mz (GCMS)":"861.5511","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.632","INCHIKEY":"KZVRAFHIKMDULK-PDPKURFXSA-N","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=C/CC=C/CCCCC"},{"Metabolite":"PI 36:1","Average Mz (LCMS); Quant Mz (GCMS)":"863.5664","Average Rt (min) (LCMS); Retention Index (GCMS)":"5.067","INCHIKEY":"YOBFISPJJWPPTK-JUCSSFOXSA-N","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC"},{"Metabolite":"Cer 51:1;4O|Cer 18:0;2O/18:0;(3OH)(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"866.7816","Average Rt (min) (LCMS); Retention Index (GCMS)":"9.477","INCHIKEY":"MKBYEDSLGRSUMB-UHFFFAOYSA-N","SMILES":"O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"HexCer 44:1;4O|HexCer 18:1;3O/26:0;(2OH)","Average Mz (LCMS); Quant Mz (GCMS)":"870.704","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.628","INCHIKEY":"NVFBAYARDFKRAO-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 42:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"870.705","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.339","INCHIKEY":"IIBHODIAYXPFRD-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC"},{"Metabolite":"GlcCer 42:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"870.7051","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.796","INCHIKEY":"POQRWMRXUOPCLD-AAAFHMTMSA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"SM 42:2;2O Isomer A","Average Mz (LCMS); Quant Mz (GCMS)":"871.6918","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.867","INCHIKEY":"DACOGJMBYLZYDH-GXJPFUDISA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=CCCC)O"},{"Metabolite":"HexCer 41:1;3O|HexCer 16:1;2O/25:0;O","Average Mz (LCMS); Quant Mz (GCMS)":"872.6841","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.288","INCHIKEY":"LZQJVAMYODEMEM-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCC"},{"Metabolite":"SM 42:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"873.7086","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.562","INCHIKEY":"QEDPUVGSSDPBMD-XTAIVQBESA-N","SMILES":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O"},{"Metabolite":"HexCer 41:0;3O","Average Mz (LCMS); Quant Mz (GCMS)":"874.6988","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.537","INCHIKEY":"XDMGVCLMOQTNGL-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC"},{"Metabolite":"DLCL 32:0|DLCL 16:0_16:0","Average Mz (LCMS); Quant Mz (GCMS)":"875.5068","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.489","INCHIKEY":"JFYOZCVRSQLEOG-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"},{"Metabolite":"HexCer 42:2;3O","Average Mz (LCMS); Quant Mz (GCMS)":"884.6838","Average Rt (min) (LCMS); Retention Index (GCMS)":"6.935","INCHIKEY":"KEGLEFOQDVOGOZ-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCC=CCC=CCCCCC"},{"Metabolite":"PI 38:4|PI 18:0_20:4","Average Mz (LCMS); Quant Mz (GCMS)":"885.5512","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.582","INCHIKEY":"KRTOMQDUKGRFDJ-MWZLTEOLSA-N","SMILES":"[C@]([H])(OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCCCCCC)=O"},{"Metabolite":"Cer 54:8;4O|Cer 39:7;3O(FA 15:0)","Average Mz (LCMS); Quant Mz (GCMS)":"894.7238","Average Rt (min) (LCMS); Retention Index (GCMS)":"7.667","INCHIKEY":"AAAZKKHGGHJAMO-UHFFFAOYSA-N","SMILES":"O=C(OCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCC=CCCCCCCC)CCCCCCCCCCCCCC"},{"Metabolite":"DLCL 34:2|DLCL 16:0_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"899.5068","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.298","INCHIKEY":"QDPFSDISCZOPIQ-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"Hex2Cer 34:1;2O","Average Mz (LCMS); Quant Mz (GCMS)":"920.6323","Average Rt (min) (LCMS); Retention Index (GCMS)":"4.872","INCHIKEY":"PCOYXPGDIRMBSD-UHFFFAOYSA-N","SMILES":"O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"DLCL 36:4|DLCL 18:2_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"923.5073","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.13","INCHIKEY":"LNDZCACUIYQVRO-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"DLCL 36:3|DLCL 18:1_18:2","Average Mz (LCMS); Quant Mz (GCMS)":"925.5232","Average Rt (min) (LCMS); Retention Index (GCMS)":"3.363","INCHIKEY":"HEJBKYGRQUBPCN-UHFFFAOYSA-N","SMILES":"O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCC=CCCCCC"},{"Metabolite":"ADGGA 52:0|ADGGA 16:0_18:0_18:0","Average Mz (LCMS); Quant Mz (GCMS)":"1037.8243","Average Rt (min) (LCMS); Retention Index (GCMS)":"10.074","INCHIKEY":"FEIHXISDKORGEU-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"ADGGA 54:1|ADGGA 18:0_18:0_18:1","Average Mz (LCMS); Quant Mz (GCMS)":"1063.8391","Average Rt (min) (LCMS); Retention Index (GCMS)":"10.117","INCHIKEY":"YPMDMUQPVXTZGO-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCC"},{"Metabolite":"ADGGA 54:0|ADGGA 18:0_18:0_18:0","Average Mz (LCMS); Quant Mz (GCMS)":"1065.8564","Average Rt (min) (LCMS); Retention Index (GCMS)":"10.489","INCHIKEY":"NAZIEECZFSVJAF-UHFFFAOYSA-N","SMILES":"O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}]
}

}