#METABOLOMICS WORKBENCH lafrano_20230324_084640 DATATRACK_ID:3818 STUDY_ID:ST002827 ANALYSIS_ID:AN004615 PROJECT_ID:PR001769 VERSION 1 CREATED_ON August 24, 2023, 7:12 am #PROJECT PR:PROJECT_TITLE Multi-assay nutritional metabolomics profiling of low vitamin A status versus PR:PROJECT_TITLE adequacy is characterized by reduced plasma lipid mediators among lactating PR:PROJECT_TITLE women in the Philippines: A pilot study PR:PROJECT_SUMMARY Low vitamin A (VA) status is common among lactating women in low-income PR:PROJECT_SUMMARY countries. Lactation has substantial effects on mother’s metabolism and VA is PR:PROJECT_SUMMARY required in multiple biological processes, including growth, vision, immunity, PR:PROJECT_SUMMARY and reproduction. The objective of this pilot study was to utilize metabolomics PR:PROJECT_SUMMARY profiling to conduct a broad, exploratory assessment of differences in plasma PR:PROJECT_SUMMARY metabolites associated with low VA status versus VA adequacy in lactating women. PR:PROJECT_SUMMARY Plasma samples from lactating women who participated in a survey in Samar, PR:PROJECT_SUMMARY Philippines, were selected from a cross-sectional study based on plasma retinol PR:PROJECT_SUMMARY concentrations indicating low (VA-; n=5) or adequate (VA+; n=5) VA status PR:PROJECT_SUMMARY (plasma retinol <0.8 or >1.05 µmol/L). The plasma results collected from six PR:PROJECT_SUMMARY metabolomics assays (oxylipins, endocannabinoids, bile acids, primary PR:PROJECT_SUMMARY metabolomics, biogenic amines, and lipidomics) were compared by group using PR:PROJECT_SUMMARY liquid chromatography mass spectrometry. Twenty-eight metabolites were altered PR:PROJECT_SUMMARY in the VA- versus VA+ status groups, with 24 being lipid mediators (p<0.05). PR:PROJECT_SUMMARY These lipid mediators included lower concentrations of arachidonic acid- and PR:PROJECT_SUMMARY eicosapentaenoic acid-derived oxylipins, as well as lysophospholipids and PR:PROJECT_SUMMARY sphingolipids, in the VA- group (p<0.05). Chemical similarity enrichment PR:PROJECT_SUMMARY analysis identified HETEs, HEPEs, and DiHETEs as significantly altered oxylipin PR:PROJECT_SUMMARY clusters (p<0.0001, false discovery rate (FDR) p<0.0001), as well as PR:PROJECT_SUMMARY sphingomyelins, saturated lysophosphatidylcholines, phosphatidylcholines, and PR:PROJECT_SUMMARY phosphatidylethanolamines (p<0.001, FDR p<0.01). The multi-assay nutritional PR:PROJECT_SUMMARY metabolomics profiling of low VA status compared with adequacy in lactating PR:PROJECT_SUMMARY women was characterized by reduced lipid mediator concentrations. Future studies PR:PROJECT_SUMMARY with stronger study designs and larger sample size are needed to confirm and PR:PROJECT_SUMMARY validate these preliminary results. PR:INSTITUTE Cal Poly St. Univ., San Luis Obispo PR:LAST_NAME La Frano PR:FIRST_NAME Michael PR:ADDRESS CALIFORNIA POLYTECHNIC STATE UNIVERSITY, 1 GRAND AVE, SAN LUIS OBISPO, CA, PR:ADDRESS 93407, USA PR:EMAIL mlafrano@calpoly.edu PR:PHONE 7143602022 #STUDY ST:STUDY_TITLE Multi-assay nutritional metabolomics profiling of low vitamin A status versus ST:STUDY_TITLE adequacy is characterized by reduced plasma lipid mediators among lactating ST:STUDY_TITLE women in the Philippines: A pilot study. ST:STUDY_TYPE Case-control ST:STUDY_SUMMARY Low vitamin A (VA) status is common among lactating women in low-income ST:STUDY_SUMMARY countries. Lactation has substantial effects on mother’s metabolism and VA is ST:STUDY_SUMMARY required in multiple biological processes, including growth, vision, immunity, ST:STUDY_SUMMARY and reproduction. The objective of this pilot study was to utilize metabolomics ST:STUDY_SUMMARY profiling to conduct a broad, exploratory assessment of differences in plasma ST:STUDY_SUMMARY metabolites associated with low VA status versus VA adequacy in lactating women. ST:STUDY_SUMMARY Plasma samples from lactating women who participated in a survey in Samar, ST:STUDY_SUMMARY Philippines, were selected from a cross-sectional study based on plasma retinol ST:STUDY_SUMMARY concentrations indicating low (VA-; n=5) or adequate (VA+; n=5) VA status ST:STUDY_SUMMARY (plasma retinol <0.8 or >1.05 µmol/L). The plasma results collected from six ST:STUDY_SUMMARY metabolomics assays (oxylipins, endocannabinoids, bile acids, primary ST:STUDY_SUMMARY metabolomics, biogenic amines, and lipidomics) were compared by group using ST:STUDY_SUMMARY liquid chromatography mass spectrometry. Twenty-eight metabolites were altered ST:STUDY_SUMMARY in the VA- versus VA+ status groups, with 24 being lipid mediators (p<0.05). ST:STUDY_SUMMARY These lipid mediators included lower concentrations of arachidonic acid- and ST:STUDY_SUMMARY eicosapentaenoic acid-derived oxylipins, as well as lysophospholipids and ST:STUDY_SUMMARY sphingolipids, in the VA- group (p<0.05). Chemical similarity enrichment ST:STUDY_SUMMARY analysis identified HETEs, HEPEs, and DiHETEs as significantly altered oxylipin ST:STUDY_SUMMARY clusters (p<0.0001, false discovery rate (FDR) p<0.0001), as well as ST:STUDY_SUMMARY sphingomyelins, saturated lysophosphatidylcholines, phosphatidylcholines, and ST:STUDY_SUMMARY phosphatidylethanolamines (p<0.001, FDR p<0.01). The multi-assay nutritional ST:STUDY_SUMMARY metabolomics profiling of low VA status compared with adequacy in lactating ST:STUDY_SUMMARY women was characterized by reduced lipid mediator concentrations. Future studies ST:STUDY_SUMMARY with stronger study designs and larger sample size are needed to confirm and ST:STUDY_SUMMARY validate these preliminary results. ST:INSTITUTE California Polytechnic State University, San Luis Obispo ST:DEPARTMENT Food Science and Nutrition ST:LABORATORY Cal Poly Metabolomics Service Center ST:LAST_NAME La Frano ST:FIRST_NAME Michael ST:ADDRESS Attn: Dr. Michael La Frano Bldg 11 Room 239 Cal Poly State University 1 Grand ST:ADDRESS Avenue San Luis Obispo, CA 93407 ST:EMAIL mlafrano@calpoly.edu ST:PHONE (805) 756 6233 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 10 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS 226 9 Case_Control:LOW Lipidomics Sample ID=Haskell Plasma Lipidomics HP9; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP9; Metabolomics Sample ID=Haskell Plasma Metabolomics HP9; Species=Human SUBJECT_SAMPLE_FACTORS 390 2 Case_Control:LOW Lipidomics Sample ID=Haskell Plasma Lipidomics HP2; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP2; Metabolomics Sample ID=Haskell Plasma Metabolomics HP2; Species=Human SUBJECT_SAMPLE_FACTORS 255 5 Case_Control:LOW Lipidomics Sample ID=Haskell Plasma Lipidomics HP5; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP5; Metabolomics Sample ID=Haskell Plasma Metabolomics HP5; Species=Human SUBJECT_SAMPLE_FACTORS 391 7 Case_Control:LOW Lipidomics Sample ID=Haskell Plasma Lipidomics HP7; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP7; Metabolomics Sample ID=Haskell Plasma Metabolomics HP7; Species=Human SUBJECT_SAMPLE_FACTORS 223 3 Case_Control:LOW Lipidomics Sample ID=Haskell Plasma Lipidomics HP3; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP3; Metabolomics Sample ID=Haskell Plasma Metabolomics HP3; Species=Human SUBJECT_SAMPLE_FACTORS 248 10 Case_Control:ADEQUATE Lipidomics Sample ID=Haskell Plasma Lipidomics HP10; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP10; Metabolomics Sample ID=Haskell Plasma Metabolomics HP10; Species=Human SUBJECT_SAMPLE_FACTORS 326 6 Case_Control:ADEQUATE Lipidomics Sample ID=Haskell Plasma Lipidomics HP6; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP6; Metabolomics Sample ID=Haskell Plasma Metabolomics HP6; Species=Human SUBJECT_SAMPLE_FACTORS 388 8 Case_Control:ADEQUATE Lipidomics Sample ID=Haskell Plasma Lipidomics HP8; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP8; Metabolomics Sample ID=Haskell Plasma Metabolomics HP8; Species=Human SUBJECT_SAMPLE_FACTORS 271 1 Case_Control:ADEQUATE Lipidomics Sample ID=Haskell Plasma Lipidomics HP1; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP1; Metabolomics Sample ID=Haskell Plasma Metabolomics HP1; Species=Human SUBJECT_SAMPLE_FACTORS 266 4 Case_Control:ADEQUATE Lipidomics Sample ID=Haskell Plasma Lipidomics HP4; Biogenic Amines Sample ID Identifier=Haskell Plasma Biogenic Amines HP4; Metabolomics Sample ID=Haskell Plasma Metabolomics HP4; Species=Human #COLLECTION CO:COLLECTION_SUMMARY Plasma samples analyzed in this study were collected from the antecubital vein CO:COLLECTION_SUMMARY in 7 mL Vacutainer® tubes containing K2-EDTA (Beckton Dickinson, Franklin CO:COLLECTION_SUMMARY Lakes, NJ, USA). CO:COLLECTION_PROTOCOL_FILENAME La_Frano_Treatment_Protocol_v1[23].pdf CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY The samples for this study were obtained from archived specimens from a TR:TREATMENT_SUMMARY cross-sectional survey that assessed the prevalence of VAD among a convenience TR:TREATMENT_SUMMARY sample of 207 lactating women in the province of Santa Margarita, Samar, TR:TREATMENT_SUMMARY Philippines. The original protocol was approved by the UC Davis IRB 290430-5 and TR:TREATMENT_SUMMARY the ethical committee of the local Ministry of Health in Eastern Visayas (Region TR:TREATMENT_SUMMARY VIII), Philippines. Excluded from the study were individuals who did not consent TR:TREATMENT_SUMMARY to further analysis of banked samples, had insufficient plasma remaining for TR:TREATMENT_SUMMARY metabolomics analysis, had samples that were not stored at the University of TR:TREATMENT_SUMMARY California, Davis, or had acute phase protein concentrations above normal range, TR:TREATMENT_SUMMARY including plasma C-reactive protein (CRP) > 5 mg/L or plasma α-1-acid TR:TREATMENT_SUMMARY glycoprotein (AGP) > 1.0 g/L (both measured by radial immunodiffusion). For the TR:TREATMENT_SUMMARY remaining samples eligible for metabolomics analysis, participants were divided TR:TREATMENT_SUMMARY into two groups with the lowest and highest concentrations based on their plasma TR:TREATMENT_SUMMARY VA concentrations. We selected 5 participants with plasma retinol ≤ 0.8 TR:TREATMENT_SUMMARY μmol/L and 5 participants with plasma retinol >1.05 μmol/L that were our low TR:TREATMENT_SUMMARY VA (VA-, < 0.8 μmol/L) or adequate VA (VA+, > 1.05 μmol/L) status groups, TR:TREATMENT_SUMMARY respectively. It must be noted that one participant in the VA- group had a TR:TREATMENT_SUMMARY plasma retinol concentration of 0.8 μmol/L, while the remaining four TR:TREATMENT_SUMMARY participants had plasma retinol ≤ 0.7 μmol/L, the cutoff for deficiency [8]. TR:TREATMENT_SUMMARY Casual breast milk retinol per gram of fat was also measured. Plasma samples TR:TREATMENT_SUMMARY analyzed in this study were collected from the antecubital vein in 7 mL TR:TREATMENT_SUMMARY Vacutainer® tubes containing K2-EDTA (Beckton Dickinson, Franklin Lakes, NJ, TR:TREATMENT_SUMMARY USA). Blood samples were shielded from light and placed in a cooler with ice TR:TREATMENT_SUMMARY packs prior to centrifugation to obtain plasma. Separated plasma samples were TR:TREATMENT_SUMMARY aliquoted into 2 ml cryovials and stored temporarily in a refrigerator until the TR:TREATMENT_SUMMARY end of data collection that day, and then frozen at -20⁰C for ~1-4 months, TR:TREATMENT_SUMMARY until transferred to Manila on dry ice, where they were stored first at -20 ºC TR:TREATMENT_SUMMARY and then later at -80ºC. Thereafter, samples were shipped on dry ice to the TR:TREATMENT_SUMMARY University of California, Davis and stored at -80ºC until analysis. TR:TREATMENT_PROTOCOL_FILENAME La_Frano_Treatment_Protocol_v1[23].pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolomics assays for primary metabolomics, biogenic amines, and lipidomics SP:SAMPLEPREP_SUMMARY were performed using protein precipitation extraction with UPLC-MS using SP:SAMPLEPREP_SUMMARY modified previously published methods [6]. Briefly, 25 µL of plasma were added SP:SAMPLEPREP_SUMMARY to 1.5 mL tubes before the addition of 10 µL of 1 µM internal standard SP:SAMPLEPREP_SUMMARY solution, followed by 750 µL chilled methanol. Samples were then vortexed 30 SP:SAMPLEPREP_SUMMARY seconds prior to being centrifuged at 15,000 x G for 10 min. The supernatant was SP:SAMPLEPREP_SUMMARY transferred to 1.5 mL high performance liquid chromatography (HPLC) amber glass SP:SAMPLEPREP_SUMMARY vials, dried by centrifugal vacuum evaporation, and reconstituted in 100 µL 3:1 SP:SAMPLEPREP_SUMMARY acetonitrile: methanol solution with CUDA solution. The reconstituted solution SP:SAMPLEPREP_SUMMARY was vortexed 30 seconds and placed on ice for 10 minutes. The solution was then SP:SAMPLEPREP_SUMMARY centrifuged at 10,000 x G for 3 minutes after being transferred to microfilter SP:SAMPLEPREP_SUMMARY tubes. The supernatant was then transferred to a HPLC vial to be analyzed using SP:SAMPLEPREP_SUMMARY the UPLC-MS. SP:SAMPLEPREP_PROTOCOL_FILENAME La_Frano_Lab_Methods_Doc_VA_v9[2].pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2.1 mm, 3um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-1 min: 95%, 1-11 min: 95%, 11-13 min: 40%, 13-15 min: 95% CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 30°C CH:METHODS_FILENAME La_Frano_Lab_Methods_Doc_VA_v9[2].pdf CH:SAMPLE_INJECTION 5µl CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Cal Poly Metabolomics Service Center AN:OPERATOR_NAME Rob Fanter AN:DETECTOR_TYPE Quadropule ion trap (QTrap) AN:SOFTWARE_VERSION Data acquisition:AB Sciex Analyst;Data processing: AB Sciex MultiQuant 3.0 AN:PROCESSING_PARAMETERS_FILE La_Frano_Lab_Methods_Doc_VA_v9[2].pdf AN:DATA_FORMAT .mzml #MS MS:INSTRUMENT_NAME ABI Sciex API 4000 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE API MS:ION_MODE POSITIVE MS:MS_COMMENTS La_Frano_Lab_Methods_Doc_VA_v9[2].pdf #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 9 2 5 7 3 10 6 8 1 4 Factors Case_Control:LOW Case_Control:LOW Case_Control:LOW Case_Control:LOW Case_Control:LOW Case_Control:ADEQUATE Case_Control:ADEQUATE Case_Control:ADEQUATE Case_Control:ADEQUATE Case_Control:ADEQUATE acetylcholine 619658.4793 676417.1058 638960.0918 596654.4048 582008.9808 730251.2499 437565.618 570866.3431 335162.9344 1052174.41 alanine 2916127.339 1600815.79 2782794.661 2739877.174 3233319.594 2011675.933 2250313.405 2370488.3 1633036.651 2029463.629 allantoin_T 197740.4148 144991.6238 140634.0077 126464.8147 216680.2905 243816.1424 281874.4468 315862.478 364644.5982 300185.3766 alpha-glycerophosphocholine 2483322.771 3114699.912 2248840.427 2099494.329 3057169.487 3191149.362 2844838.868 3996846.438 2919769.476 4571297.742 anthranilic_acid 37425.23816 23997.27567 10673.37821 14146.24322 19094.23022 24324.19464 21304.28068 19714.57926 21264.05839 18214.61947 arginine 22850909.41 15557445.81 21015607.65 18553036.38 18581072.11 17304364.37 23693623.85 17557704.14 26615418.67 13622456.32 asparagine 412961.0159 523203.6836 641793.0339 302180.7035 468166.0496 465877.5574 261119.0142 480640.6667 645128.4143 437974.8828 betaine 32648969.72 27366493.99 27834932.65 28572115.8 29439004.41 28586455.32 28611293.45 30627908.14 23252920.07 29726404.31 carnitine 11308083.55 12295287.69 9602045.535 7594414.939 10979469.43 12228428.66 12343998.06 13836971.47 12045044.67 11966420.4 choline 8915844.735 6044398.427 6032539.292 9247496.072 6542836.336 8042363.219 9302758.019 6960969.446 4417314.543 8730336.164 cis trans_hydroxyproline 17469821.98 20309259.07 21151764.31 18472678.58 21630412.51 19492865.36 27090143.91 17156047.84 16965742.29 21820336.54 citrulline 849944.8247 1216050.854 1266610.796 1207099.878 1498180.221 1660245.9 1330626.966 1634378.92 946827.1386 1110824.231 creatine 5170669.651 9405134.359 6854256.168 5038816.994 3852197.654 6593143.107 5963401.579 5759156.245 9340271.001 7028806.369 creatinine 2558780.339 2380661.343 2140553.575 2449748.389 2250490.597 2005507.214 1754257.821 2159897.089 2370909.649 2418581.07 dimethylglycine 5090358.805 1389538.756 1222953.521 3494138.352 3712573.48 1682825.99 1132408.878 728499.3821 647763.7254 2196967.726 dimethyl-L-arginine_ADMA 3240338.452 4084989.275 2573372.835 3110367.798 3049930.962 2879252.415 3557143.459 4032455.676 2909988.844 3585356.287 glutamate 2303227.31 2482452.002 2650714.513 2782896.533 2631589.899 2612934.505 2659921.264 2380693.302 2135268.969 2865899.951 glutamine 12347889.94 11587032.18 12322178.75 5923761.21 11641750.26 12320874.57 1978426.781 13526080.17 8121496.89 13942925.95 glycine_T 40425.92096 44520.70409 41943.09416 28948.41543 38783.43942 52376.46541 20131.62279 40993.06002 38628.3544 54666.28574 histidine 26888241.56 23869929.31 22613058.7 26484308.33 31299596.84 28073942.84 28473770.29 21372652.18 16806556.53 27112634.19 isoleucine 11536782.77 12191177.46 12834843.09 12113844.02 13624122.83 12492054.61 18035768.42 10832585.47 10826387.79 13832438.46 kynurenic_acid 111472.8595 60973.46198 64145.13334 178989.2853 98914.15915 62869.10399 23968.76247 33587.40118 53696.69919 25700.12358 leucine 18761818.11 20460781.38 20838678.64 18842164.76 22650172.99 20804929.52 27831122.99 18605746.93 19148510.91 22248611.27 lysine 10881030.94 10559302.07 10263334.08 4320373.619 9230610.037 10432846.39 1646332.379 11407904.52 6858861.846 9287068.43 methionine_T 1036276.5 973259.9424 1062246.515 1043254.311 1273070.581 815523.6315 733029.8645 432813.5436 442726.7435 745095.4991 N-carbamoyl-beta-alanine 102925.958 135765.4687 76973.68327 108926.3067 147345.0571 68120.7656 114123.9448 93997.21398 105550.1847 95845.45967 niacinamide 109069.8859 268935.5727 146401.8409 252356.4971 140633.4601 154532.5077 634794.1048 171067.9102 112305.3712 144404.2739 N-monomethyl-L-arginine_NMMA 235372.4966 276268.328 312097.3272 186544.7412 240306.4171 252645.656 351514.5616 270950.0588 233978.3587 244495.8793 ornithine 2268754.26 2447990.324 1927097.757 1515204.521 2497446.173 2792635.753 3054782.466 1804108.372 1938765.399 2123732.017 phenylalanine_T 8568613.936 8034476.715 8287710.869 6693576.957 7589076.77 8085145.732 7098675.645 5269095.422 7444920.368 6732077.486 proline 37171416.47 29150462.82 22373553.78 22548961.99 29979909.04 25812475.02 26138851.34 25046634.99 19304055.86 25949404.77 serine 876535.5888 961592.8081 1348001.238 771732.1044 852410.4465 961490.2151 724184.8601 835760.5685 1084036.376 874586.0496 serotonin 124598.057 215009.0113 409616.7911 513946.0284 46461.88697 57072.87661 652081.2326 237498.0137 27443.1175 80688.88182 symmetrical_dimethylarginine_SDMA 1127887.546 1755616.088 755531.4031 774460.9465 1083416.56 879901.0891 994101.824 1196754.071 762123.6194 1297158.977 taurine 250095.2037 435452.6486 328733.6876 365065.7448 309957.9113 314795.9546 652481.133 394217.7239 338124.0995 266799.4791 threonine 412711.5445 289186.2499 419760.5525 283385.0992 266582.7957 204927.1703 223619.2002 211425.3145 280643.4416 293620.1675 thyroxine 98951.58283 77454.13586 105474.3827 131735.9633 105846.3952 92660.05979 97105.85732 121163.8906 125389.7219 98912.24099 triiodothyronine 2413.453238 609.791825 4934.469389 2953.710669 1749.527193 1151.056643 1184.2179 2411.223223 1782.79223 5205.907418 trimethylamine-N-oxide 39218.35999 31103.4504 27139.51436 35444.61605 34990.64337 21294.47595 45592.19909 23509.27274 14856.55958 23426.49043 tryptophan_T 7660532.014 9714461.073 8061216.952 8775183.432 6701992.476 8862514.101 9159413.68 6591366.168 7649863.186 8638352.686 tyrosine_T 761351.2382 823188.548 844842.1664 538619.3572 907272.873 818976.8972 696087.6703 405687.2752 647153.6285 494679.5641 valine_T 12357946.38 12866914.06 12615526.93 13814908.37 15027889.62 14014091.37 16264170.09 11603498.89 11113708.36 17018695.69 xanthosine 139204.565 158469.5042 112422.6992 124616.2567 179527.8912 99272.12708 156047.4626 151601.7091 124556.1321 155204.1876 Acetyl-carnitine 14346331.44 17969245.32 9321151.683 7909004.313 14714949.95 12435548.76 15901344.41 18904688.94 15230360.2 13567887.24 Propionyl-carnitine 1902874.234 2383979.688 1880974.867 1325467.847 2007142.886 2432012.759 2880406.497 5136435.958 3007336.156 1960214.634 Isobutyryl-carnitine 2403083.129 1595592.283 1208910.01 2370828.24 1694917.544 780338.1501 2401922.456 1508289.886 491407.2807 2809900.695 Butyryl-carnitine 2320791.707 875591.274 1149730.897 2349136.671 1929034.269 940305.3275 1339338.214 1779293.701 437333.896 3080412.626 3-Hydroxy-hexanoyl-carnitine 185852.601 94525.75363 115352.9086 326645.621 250202.7208 76545.34197 170527.2999 111527.281 75471.05772 207605.8608 Glutaryl-carnitine 157452.3087 95749.45968 66622.41911 95693.40012 163888.0873 89206.8796 149211.4237 93441.6612 59426.48627 139922.4765 Octenoyl-carnitine 26742.01849 61586.16903 5998.886178 29535.9528 50112.78466 16111.06277 46653.5015 32549.14768 18853.87815 18219.52164 Octanoyl-carnitine 31857.14556 304263.5818 10931.3207 338845.0739 447295.7749 48341.67043 240012.2945 58468.55886 26770.17597 128844.0234 3-Methylglutaryl-carnitine 32882.2866 179912.0353 64147.84154 60847.18962 32630.85187 82300.41124 116307.9497 566605.1495 73094.40257 77468.98019 Decenoyl-carnitine 29708.90513 257366.835 21346.68117 432870.3409 367869.7156 40285.31163 172449.5885 57855.35816 34467.31663 71462.16465 Lauroyl-carnitine 98360.25455 603812.9221 57358.52868 373938.2919 616396.6136 163937.8038 477827.1572 298988.8998 85572.4585 195250.479 Myristoyl-carnitine 42889.84322 124477.7345 47427.82625 69147.387 97660.50668 52372.34711 103646.4304 80808.22741 66461.7305 76143.84782 Palmitoleoyl-carnitine 84170.02352 540956.0192 80206.91646 305424.6592 282249.6005 139564.0874 472514.3152 197655.8836 108157.3701 210194.0388 Palmitoyl-carnitine 715280.8327 1528883.524 522436.7447 995348.9029 1382684.9 1034207.386 2244154.903 1409924.539 986519.5167 1777957.192 Linoleyl-carnitine 195179.9291 343967.6488 186893.0917 231000.7609 274409.2775 260739.9513 406223.9678 518378.6976 318558.9212 258371.1679 Oleyl-carnitine 429907.495 1822905.74 334993.0244 960074.9932 789679.5466 828166.6852 1494618.284 1321333.11 934234.2235 1041869.889 Stearoyl-carnitine 181510.8324 280535.6817 207864.3972 292447.8736 231263.7242 314878.2072 568366.775 561216.2393 318530.9514 414555.1757 3-Hydroxy-linoleyl-carnitine 672281.9713 592760.3472 913514.9405 346174.9453 618629.5386 796472.0105 638815.1175 556421.3139 587072.3945 531000.9606 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name Method Mode Pubchem CID KEGG Inchikey acetylcholine Acetylcholine Biogenic Amines Positive 187 C01996 OIPILFWXSMYKGL-UHFFFAOYSA-N alanine Alanine Biogenic Amines Positive 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N allantoin_T Allantoin Biogenic Amines Positive 204 C01551 POJWUDADGALRAB-UHFFFAOYSA-N alpha-glycerophosphocholine sn-Glycero-3-phosphocholine Biogenic Amines Positive 657272 D07349 SUHOQUVVVLNYQR-MRVPVSSYSA-N anthranilic_acid 2-Aminobenzoic acid Biogenic Amines Positive 227 C00108 RWZYAGGXGHYGMB-UHFFFAOYSA-N arginine Arginine Biogenic Amines Positive 28782 C00062 ODKSFYDXXFIFQN-BYPYZUCNSA-N asparagine Asparagine Biogenic Amines Positive 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N betaine Betaine Biogenic Amines Positive 247 C00719 KWIUHFFTVRNATP-UHFFFAOYSA-N carnitine Carnitine Biogenic Amines Positive 10917 C00318 PHIQHXFUZVPYII-ZCFIWIBFSA-N choline Choline Biogenic Amines Positive 305 C00114 OEYIOHPDSNJKLS-UHFFFAOYSA-N cis trans_hydroxyproline trans-4-Hydroxyproline Biogenic Amines Positive 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N citrulline Citrulline Biogenic Amines Positive 6992098 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N creatine Creatine Biogenic Amines Positive 586 C00300 CVSVTCORWBXHQV-UHFFFAOYSA-N creatinine Creatinine Biogenic Amines Positive 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N dimethylglycine Dimethylglycine Biogenic Amines Positive 673 C01026 FFDGPVCHZBVARC-UHFFFAOYSA-N dimethyl-L-arginine_ADMA Arginine Biogenic Amines Positive 28782 C00062 ODKSFYDXXFIFQN-BYPYZUCNSA-N glutamate Glutamic acid Biogenic Amines Positive 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glutamine Glutamine Biogenic Amines Positive 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glycine_T Glycine Biogenic Amines Positive 5257127 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N histidine Histidine Biogenic Amines Positive 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N isoleucine Isoleucine Biogenic Amines Positive 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N kynurenic_acid Kynurenic acid Biogenic Amines Positive 3845 C01717 HCZHHEIFKROPDY-UHFFFAOYSA-N leucine Leucine Biogenic Amines Positive 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lysine Lysine Biogenic Amines Positive 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N methionine_T Racemethionine Biogenic Amines Positive 5255805 C01733 FFEARJCKVFRZRR-UHFFFAOYSA-N N-carbamoyl-beta-alanine Ureidopropionic acid Biogenic Amines Positive 111 C02642 JSJWCHRYRHKBBW-UHFFFAOYSA-N niacinamide Niacinamide Biogenic Amines Positive 936 C00153 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-monomethyl-L-arginine_NMMA Arginine Biogenic Amines Positive 28782 C00062 ODKSFYDXXFIFQN-BYPYZUCNSA-N ornithine Ornithine Biogenic Amines Positive 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N phenylalanine_T Phenylalanine Biogenic Amines Positive 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N proline Proline Biogenic Amines Positive 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N serine Serine Biogenic Amines Positive 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N serotonin Serotonin Biogenic Amines Positive 5202 C00780 QZAYGJVTTNCVMB-UHFFFAOYSA-N symmetrical_dimethylarginine_SDMA Symmetric dimethylarginine Biogenic Amines Positive 17801140 NWGZOALPWZDXNG-UHFFFAOYSA-N taurine Taurine Biogenic Amines Positive 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N threonine Threonine Biogenic Amines Positive 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N thyroxine Thyroxine Biogenic Amines Positive 25201348 C01829 XUIIKFGFIJCVMT-LBPRGKRZSA-N triiodothyronine Liothyronine Biogenic Amines Positive 5920 C02465 AUYYCJSJGJYCDS-LBPRGKRZSA-N trimethylamine-N-oxide Trimethylamine N-oxide Biogenic Amines Positive 1145 C01104 UYPYRKYUKCHHIB-UHFFFAOYSA-N tryptophan_T Tryptophan Biogenic Amines Positive 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N tyrosine_T Tyrosine Biogenic Amines Positive 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N valine_T Valine Biogenic Amines Positive 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N xanthosine Xanthosine Biogenic Amines Positive 64959 C01762 UBORTCNDUKBEOP-UUOKFMHZSA-N Acetyl-carnitine CAR 2:0 Biogenic Amines Positive 18230 RDHQFKQIGNGIED-QMMMGPOBSA-N Propionyl-carnitine CAR 3:0 Biogenic Amines Positive 188824 UFAHZIUFPNSHSL-MRVPVSSYSA-N Isobutyryl-carnitine CAR 3:0;2Me Biogenic Amines Positive 168379 LRCNOZRCYBNMEP-SECBINFHSA-N Butyryl-carnitine CAR 4:0 Biogenic Amines Positive 213144 QWYFHHGCZUCMBN-SECBINFHSA-N 3-Hydroxy-hexanoyl-carnitine CAR 6:0;OH Biogenic Amines Positive 53481624 VYEONLJQPYRKAN-DTIOYNMSSA-N Glutaryl-carnitine CAR DC5:0 Biogenic Amines Positive NXJAXUYOQLTISD-VIFPVBQESA-N Octenoyl-carnitine CAR 8:1 Biogenic Amines Positive 70679121 LOSHAHDSFZXVCT-LXKVQUBZSA-N Octanoyl-carnitine CAR 8:1(2) Biogenic Amines Positive 70679121 LOSHAHDSFZXVCT-LXKVQUBZSA-N 3-Methylglutaryl-carnitine CAR DC5:0;3Me Biogenic Amines Positive 128145 HFCPFJNSBPQJDP-UHFFFAOYSA-N Decenoyl-carnitine CAR 10:1 Biogenic Amines Positive 71464497 OQWOHRPOYAVIOK-KTKRTIGZSA-N Lauroyl-carnitine CAR 12:0 Biogenic Amines Positive 168381 FUJLYHJROOYKRA-QGZVFWFLSA-N Myristoyl-carnitine CAR 14:0 Biogenic Amines Positive 53477791 PSHXNVGSVNEJBD-LJQANCHMSA-N Palmitoleoyl-carnitine CAR 16:1 Biogenic Amines Positive 71464547 JFAGPSOZZSTLRF-KHPPLWFESA-N Palmitoyl-carnitine CAR 16:0 Biogenic Amines Positive 11953816 XOMRRQXKHMYMOC-OAQYLSRUSA-N Linoleyl-carnitine CAR 18:2 Biogenic Amines Positive 51000598 MJLXQSQYKZWZCB-UTJQPWESSA-N Oleyl-carnitine CAR 18:1 Biogenic Amines Positive 6441392 IPOLTUVFXFHAHI-SEYXRHQNSA-N Stearoyl-carnitine CAR 18:0 Biogenic Amines Positive 52922056 FNPHNLNTJNMAEE-HSZRJFAPSA-N 3-Hydroxy-linoleyl-carnitine CAR 18:2;OH Biogenic Amines Positive 71464556 WQYXCASYXUFNSI-UTJQPWESSA-N METABOLITES_END #END