#METABOLOMICS WORKBENCH tcavallo_20161229_123004 DATATRACK_ID:806 STUDY_ID:ST000544 ANALYSIS_ID:AN000826 PROJECT_ID:PR000398 VERSION 1 CREATED_ON January 30, 2017, 6:06 pm #PROJECT PR:PROJECT_TITLE CHEAR Urine Reference Material Proficiency Testing Biocrates PR:PROJECT_TYPE CHEAR-UT-1 PR:PROJECT_SUMMARY CHEAR Reference Material Urine. The material was prepared and analyzed by way PR:PROJECT_SUMMARY of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics PR:PROJECT_SUMMARY Resource Core (protocols available in metabolomics workbench). Six samples were PR:PROJECT_SUMMARY injected of the sample reference material prepared in replicate. PR:INSTITUTE RTI International PR:DEPARTMENT Discovery-Sciences-Technology (DST) PR:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core PR:LAST_NAME Fennell PR:FIRST_NAME Timothy PR:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 PR:EMAIL fennell@rti.org PR:PHONE 919-485-2781 #STUDY ST:STUDY_TITLE CHEAR Urine Reference Material Proficiency Test Biocrates ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY CHEAR Reference Material Urine. The material was prepared and analyzed by way ST:STUDY_SUMMARY of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics ST:STUDY_SUMMARY Resource Core (protocols available in metabolomics workbench). Six samples were ST:STUDY_SUMMARY injected of the sample reference material prepared in replicate. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core ST:LAST_NAME Fennell ST:FIRST_NAME Timothy ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC ST:EMAIL fennell@rti.org ST:PHONE 919-485-2781 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - UP_A_03_1 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=401; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_71_0_1_1_00_1010986104.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_71_1_1_1_00_1010986104.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_71_0_1_1_00_1010986104.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_2 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=402; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_83_0_1_1_00_1010986119.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_83_1_1_1_00_1010986119.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_83_0_1_1_00_1010986119.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_3 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=403; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_95_0_1_1_00_1010986123.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_95_1_1_1_00_1010986123.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_95_0_1_1_00_1010986123.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_4 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=404; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_12_0_1_1_00_1010986138.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_12_1_1_1_00_1010986138.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_12_0_1_1_00_1010986138.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_5 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=405; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_24_0_1_1_00_1010986142.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_24_1_1_1_00_1010986142.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_24_0_1_1_00_1010986142.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_6 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=406; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_36_0_1_1_00_1010986157.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_36_1_1_1_00_1010986157.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_36_0_1_1_00_1010986157.wiff SUBJECT_SAMPLE_FACTORS - PBS_01 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_13_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_02 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_25_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_03 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_37_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal1 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_49_0_1_1_02_20000611.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal2 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_61_0_1_1_13_20000612.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal3 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_73_0_1_1_14_20000613.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal4 Sample Type:Control CHEAR ID=4; Aliquot ID=4; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_85_0_1_1_15_20000614.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal5 Sample Type:Control CHEAR ID=5; Aliquot ID=5; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_02_0_1_1_16_20000615.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal6 Sample Type:Control CHEAR ID=6; Aliquot ID=6; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_14_0_1_1_17_20000616.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal7 Sample Type:Control CHEAR ID=7; Aliquot ID=7; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_26_0_1_1_18_20000617.wiff SUBJECT_SAMPLE_FACTORS - p180 QC1 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_38_0_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_38_1_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_38_0_1_1_03_721029.wiff SUBJECT_SAMPLE_FACTORS - p180 QC2 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_50_0_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_50_1_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_50_0_1_1_04_721046.wiff SUBJECT_SAMPLE_FACTORS - p180 QC3 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_62_0_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_62_1_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_62_0_1_1_05_721050.wiff #COLLECTION CO:COLLECTION_SUMMARY CHEAR Reference Material Urine #TREATMENT TR:TREATMENT_SUMMARY No treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine: Parent and Sub-Aliquots Removed bulk urine from -80°C storage and thawed SP:SAMPLEPREP_SUMMARY urine by storing it at 4°C overnight. The following day, the thawed urine was SP:SAMPLEPREP_SUMMARY inspected to ensure there was no ice remaining and the bulk urine was then mixed SP:SAMPLEPREP_SUMMARY in the 4°C room by repeatedly inverting the container. Parent Aliquots were SP:SAMPLEPREP_SUMMARY quickly prepared in the 4°C room using the Drummond pipet aid and serological SP:SAMPLEPREP_SUMMARY pipet. 42 mL urine were transferred to 50 mL tubes in 4°C room and capped SP:SAMPLEPREP_SUMMARY immediately and placed on ice. If needed, the bulk urine was mixed in between SP:SAMPLEPREP_SUMMARY aliquots. The parent aliquots were labeled appropriately. Sub-Aliquots were SP:SAMPLEPREP_SUMMARY prepared on ice at the bench. The parent aliquots were mixed by inverting the SP:SAMPLEPREP_SUMMARY tube thoroughly before and in between aliquots as needed. 2.5 mL urine was SP:SAMPLEPREP_SUMMARY transferred to 5 mL cryovials and capped immediately and stored on ice until SP:SAMPLEPREP_SUMMARY sample splitting was competed. The sub aliquots were labeled appropriately. SP:SAMPLEPREP_SUMMARY Sub-aliquots were stored at -80°C. Urine Aliquots for LCMS platforms: Used SP:SAMPLEPREP_SUMMARY sub-aliquot “UP_A_03” to prepare aliquots for various LCMS platforms. SP:SAMPLEPREP_SUMMARY Allowed sub-aliquot to thaw on ice for 30 – 60 min. Vortexed aliquot briefly SP:SAMPLEPREP_SUMMARY on vortexer, centrifuged at 4 °C for 2 minutes at 16,000 rcf. Aliquoted out 6 SP:SAMPLEPREP_SUMMARY tubes for Biocrates (30 µL each) from “UP_A_03”. Aliquots were stored at SP:SAMPLEPREP_SUMMARY -80 °C until analysis. Sample preparation for Biocrates Plate: CHEAR urine SP:SAMPLEPREP_SUMMARY samples were thawed on ice for 30–60 min. All samples were vortexed on a SP:SAMPLEPREP_SUMMARY multi-tube vortexer for 4 mins at 5,000 rpm and centrifuged at 4 °C for 5 SP:SAMPLEPREP_SUMMARY minutes at 16,000 rcf before loading on the p180 plate. The samples were then SP:SAMPLEPREP_SUMMARY placed on ice in the analysis order for sample loading on the p180 Biocrates SP:SAMPLEPREP_SUMMARY plate. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME AB Sciex 4000 QTRAP LC/MS/MS CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) CH:FLOW_RATE 0.5mL/min CH:COLUMN_TEMPERATURE 50 degrees C CH:SOLVENT_A Water with 0.2% formic acid CH:SOLVENT_B Acetonitrile with 0.2% formic acid CH:COLUMN_PRESSURE 30-120 bar CH:SAMPLE_INJECTION 10uL CH:ANALYTICAL_TIME 9.5 minutes CH:TARGET_SAMPLE_TEMPERATURE 10 degrees C CH:SAMPLE_LOOP_SIZE 100uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:COLLISION_GAS Medium MS:ION_SOURCE_TEMPERATURE 500 degrees C MS:ION_SPRAY_VOLTAGE 5500 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples p180 QC1 p180 Cal1 UP_A_03_5 UP_A_03_4 p180 Cal7 p180 QC2 UP_A_03_2 PBS_01 p180 Cal4 p180 Cal5 UP_A_03_6 PBS_02 p180 Cal2 PBS_03 p180 QC3 UP_A_03_1 UP_A_03_3 p180 Cal3 p180 Cal6 Factors Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control Ala 254 17.2 184 194 1550 616 198 371 763 222 41.6 1140 203 199 236 1280 Arg 76.8 2.68 40.7 42.3 358 180 36.4 121 189 44.7 9.41 290 34.9 39.2 71.6 314 Asn 22.9 2.24 16.7 17.6 362 142 16.8 102 214 16.1 11.2 277 17.5 19.7 71.7 302 Asp 11.2 3.94 121 136 394 130 102 102 183 114 9.64 289 123 114 65.1 307 Cit 10.6 6.39 2.28 4.5 533 224 11 109 111 0.256 3.08 357 85.7 216 Gln 418 18 11.9 12.7 1600 656 10.1 394 735 12.2 37 938 10.5 13.1 249 1230 Glu 116 6.77 206 214 709 349 202 195 446 229 19.9 578 209 205 132 622 Gly 263 20.4 1340 1480 1930 844 1325 493 885 1490 43.4 1270 1200 1305 353 1600 His 65.5 3.4 499 530 358 172 505 111 185 570 8.96 259 463 500 69.8 329 Ile 45.5 3.41 0.845 0.825 375 161 0.985 104 187 0.655 9.72 258 0.61 0.715 69 318 Leu 90.9 4.01 3.38 0.595 380 193 2.99 102 193 3.38 8.74 294 2.13 1.84 67.8 309 Lys 184 5.53 113 128 679 360 107 228 356 134 16.5 487 91 104 161 685 Met 17 3.05 352 135 117 222 7.85 250 74 289 Orn 55.8 3.05 21.8 17.1 333 169 19.5 114 178 25.6 8.67 251 16.7 20.5 74.1 354 Phe 45.7 2.79 27.5 28.6 379 160 26.4 119 189 31 9.38 253 25.1 27.9 72.3 293 Pro 206 4.48 3.04 2.98 770 375 3.25 230 395 3.78 20.6 498 2.62 2.8 148 561 Ser 81.2 4.57 103 108 377 149 109 96.7 191 119 0.326 8.26 0.795 234 92 125 66.2 321 Thr 113 4.78 114 132 405 181 124 89.4 194 117 9.2 283 122 117 62.3 300 Trp 41.5 2.55 38.9 41.7 364 151 38.1 115 199 41.6 8.78 268 33.7 33.8 78.1 298 Tyr 53.9 3.21 49.9 53 367 164 52 103 194 56 9.02 255 41.4 50 74.8 314 Val 157 7.67 15.4 17.4 786 358 13.9 194 376 19.2 19.2 484 13.1 16.5 136 612 Ac ADMA 0.193 0.159 34.1 34.9 19.9 6.52 30.7 4.83 9.69 28.9 0.515 12.9 29.5 33.3 3.58 14.6 alpha c4 Carnosine 0.549 0.343 10.8 11.7 37.7 11.5 11.6 11.2 18.3 11.8 0.873 22.7 9.75 11.4 7.17 30.9 Creatinine 65.2 7.54 8150 9300 755 311 9100 205 400 9050 19.9 600 9100 8750 125 617 DOPA 1.63 0.301 0.033 38.5 10.5 0.022 10.8 18.5 0.016 1.06 30.4 0.059 6.76 30.6 Dopamine 2.38 0.673 0.975 1.19 76.6 17.7 1.11 20.8 41.4 1.15 2.03 49.8 1.14 1.13 13 58.4 Histamine 2.18 0.577 0.015 0.032 74.7 22.6 0.01 21.8 38.8 0.033 1.93 38.7 0.016 14.5 60.7 Kynurenine 1.75 0.681 2.23 2.46 78 30.5 2.3 20.3 38.7 2.85 1.96 56.7 1.97 2.42 13.9 59.4 Nitro PEA 0.197 0.107 0.189 0.197 8.86 2.46 0.188 1.54 3.64 0.222 0.241 5.79 0.18 0.203 0.948 5.97 Putrescine 0.127 0.071 7.35 7.4 7.32 2.41 7.85 2.17 4.03 7.85 0.202 6 7.8 7.25 1.22 6.28 SDMA 1.02 1.01 29 31.4 78 3.35 30.5 16.4 40.6 27.3 1.85 6.63 30.8 26.6 12 63.1 Serotonin 0.18 0.08 0.47 0.52 8.27 2.39 0.51 1.9 3.47 0.57 0.201 5.79 0.5 0.525 1.34 6.04 Spermidine 0.651 0.162 0.456 0.56 18.5 6.05 0.479 0.017 5.1 9.86 0.52 0.525 0.024 14 0.55 0.545 3.29 15.8 Spermine 0.629 0.179 0.82 1.04 18.5 6.35 0.865 0.039 5.49 9.45 0.93 0.031 0.468 0.079 14.7 0.82 0.985 3.3 15.8 t4 Taurine 37.5 1.45 329 347 178 87 344 55.3 96.3 345 5.03 145 347 354 34.4 162 total DMA 0.9 1.06 49.1 55 102 6.62 49.1 22.1 44.5 45.1 2.43 12.3 48.9 48.8 16.9 77.2 (Leu+Glu)/Gln 0.495 0.599 17.6 16.9 0.681 0.826 20.3 NA 0.754 0.869 19.1 NA 0.774 NA 0.93 20.2 15.8 0.802 0.757 AAA 141 8.55 116 123 1110 475 117 337 582 129 27.2 776 100 112 225 905 ADMA / Arg 0.003 0.059 0.838 0.824 0.056 0.036 0.843 NA 0.04 0.051 0.647 NA 0.055 NA 0.044 0.846 0.849 0.05 0.046 Arg/(Arg+Orn) 0.579 0.468 0.651 0.713 0.518 0.516 0.651 NA 0.515 0.515 0.636 NA 0.52 NA 0.536 0.676 0.657 0.491 0.47 BCAA 293 15.1 19.6 18.8 1541 712 17.9 400 756 23.2 37.7 1036 15.8 19 273 1239 Cit / Arg 0.138 2.38 0.056 0.106 1.49 1.24 0.303 NA 0.901 0.587 0.006 NA 0.327 NA 1.23 1.2 0.688 Cit / Orn 0.19 2.1 0.105 0.264 1.6 1.33 0.564 NA 0.956 0.624 0.01 NA 0.355 NA 1.42 1.16 0.61 DOPA/Tyr 0.03 0.094 0.001 0.105 0.064 NA 0.105 0.095 NA 0.118 NA 0.119 0.001 0.09 0.097 Essential AA 695 33.8 312 348 3720 1699 313 1068 1916 346 89.4 2577 287 301 721 3104 Fisher ratio 2.08 1.76 0.169 0.152 1.39 1.5 0.153 NA 1.19 1.3 0.181 NA 1.39 NA 1.34 0.158 0.17 1.21 1.37 Glu/Gln 0.278 0.376 17.3 16.8 0.443 0.532 20 NA 0.495 0.607 18.8 NA 0.538 NA 0.616 20 15.7 0.53 0.506 Glucogenic AA 598 42.2 1626 1782 3857 1609 1631 961 1839 1830 0.326 93.3 0.795 2644 1495 1628 655 3201 GlucogenicRTI 1623 91 2040 2223 9188 3934 2014 2416 4599 2268 0.326 228 0.795 6248 1904 2038 1603 7438 Glutaminolysis 0.912 1.55 42.9 42.8 1.66 1.67 49.8 NA 1.7 1.89 46.4 NA 1.92 NA 2.14 51.1 39.6 1.74 1.8 Gly / Arg 3.42 7.61 33 35 5.39 4.69 36.5 NA 4.07 4.68 33.3 NA 4.61 NA 4.38 34.4 33.3 4.93 5.1 Gly / Gln 0.629 1.13 113 117 1.21 1.29 132 NA 1.25 1.2 123 NA 1.17 NA 1.35 115 100 1.42 1.3 Gly / His 4.02 6 2.69 2.79 5.39 4.91 2.62 NA 4.44 4.78 2.61 NA 4.84 NA 4.9 2.59 2.61 5.06 4.86 Gly / Ser 3.24 4.46 13.1 13.8 5.12 5.66 12.2 NA 5.1 4.63 12.6 5.25 5.43 13 10.5 5.33 4.98 Gylcolysis 598 42.2 1626 1782 3857 1609 1631 961 1839 1830 0.326 93.3 0.795 2644 1495 1628 655 3201 Kynurenine / Trp 0.042 0.267 0.057 0.059 0.214 0.202 0.06 NA 0.177 0.194 0.069 NA 0.223 NA 0.212 0.058 0.072 0.178 0.199 Non essential AA 1635 96.3 2598 2811 9641 4170 2588 2542 4669 2901 0.326 231 0.795 6636 2412 2592 1697 7750 Orn / Arg 0.727 1.14 0.535 0.403 0.93 0.939 0.536 NA 0.942 0.942 0.572 NA 0.921 NA 0.866 0.479 0.522 1.03 1.13 Orn / Ser 0.687 0.667 0.212 0.159 0.883 1.13 0.18 NA 1.18 0.932 0.216 1.05 1.07 0.182 0.164 1.12 1.1 Putrescine / Orn 0.002 0.023 0.338 0.434 0.022 0.014 0.403 NA 0.019 0.023 0.307 NA 0.023 NA 0.024 0.467 0.355 0.016 0.018 SDMA / Arg 0.013 0.377 0.713 0.741 0.218 0.019 0.839 NA 0.136 0.215 0.611 NA 0.197 NA 0.023 0.884 0.678 0.168 0.201 Serotonin / Trp 0.004 0.031 0.012 0.012 0.023 0.016 0.013 NA 0.017 0.017 0.014 NA 0.023 NA 0.022 0.015 0.016 0.017 0.02 Spermidine / Putrescine 5.13 2.28 0.062 0.076 2.53 2.51 0.061 2.35 2.45 0.066 NA 2.6 2.33 0.071 0.075 2.7 2.52 Spermine / Spermidine 0.966 1.1 1.8 1.85 1 1.05 1.81 2.28 1.08 0.958 1.79 0.891 3.25 1.05 1.49 1.81 1 1 Thr / Ser 1.39 1.05 1.11 1.22 1.07 1.21 1.14 NA 0.925 1.02 0.987 1.11 1.21 1.33 0.94 0.941 0.935 Total AA 2330 130 2910 3159 13361 5869 2901 3610 6585 3247 0.326 320 0.795 9213 2700 2893 2418 10854 Total DMA / Arg 0.016 0.436 1.55 1.57 0.273 0.055 1.68 NA 0.175 0.266 1.26 NA 0.251 NA 0.067 1.73 1.53 0.218 0.247 Tyr / Phe 1.18 1.15 1.82 1.85 0.968 1.03 1.97 NA 0.866 1.03 1.81 NA 0.962 NA 1.01 1.65 1.8 1.03 1.07 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Ala Arg Asn Asp Cit Gln Glu Gly His Ile Leu Lys Met Orn Phe Pro Ser Thr Trp Tyr Val Ac ADMA alpha c4 Carnosine Creatinine DOPA Dopamine Histamine Kynurenine Nitro PEA Putrescine SDMA Serotonin Spermidine Spermine t4 Taurine total DMA (Leu+Glu)/Gln AAA ADMA / Arg Arg/(Arg+Orn) BCAA Cit / Arg Cit / Orn DOPA/Tyr Essential AA Fisher ratio Glu/Gln Glucogenic AA GlucogenicRTI Glutaminolysis Gly / Arg Gly / Gln Gly / His Gly / Ser Gylcolysis Kynurenine / Trp Non essential AA Orn / Arg Orn / Ser Putrescine / Orn SDMA / Arg Serotonin / Trp Spermidine / Putrescine Spermine / Spermidine Thr / Ser Total AA Total DMA / Arg Tyr / Phe METABOLITES_END #END