#METABOLOMICS WORKBENCH efep20_20191207_063422 DATATRACK_ID:1865 STUDY_ID:ST001364 ANALYSIS_ID:AN002271 PROJECT_ID:000000 VERSION 1 CREATED_ON April 20, 2020, 10:22 am #PROJECT PR:PROJECT_TITLE Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated PR:PROJECT_TITLE Cardiomyopathy PR:PROJECT_SUMMARY Restricted access to human left ventricular myocardium is a significant PR:PROJECT_SUMMARY limitation in the study of heart failure (HF). Here, we utilise a large human PR:PROJECT_SUMMARY heart biobank of carefully procured, cryopreserved left ventricular myocardium PR:PROJECT_SUMMARY to obtain direct molecular insights into ischaemic (ICM) and dilated PR:PROJECT_SUMMARY cardiomyopathy (DCM), the most common causes of HF worldwide. We performed PR:PROJECT_SUMMARY unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV) PR:PROJECT_SUMMARY samples from 44 cryopreserved human ICM and DCM hearts, including age-matched, PR:PROJECT_SUMMARY histopathologically normal, donor controls of both genders for comparison. For PR:PROJECT_SUMMARY the first time, we report perturbed thyroid hormone signalling pathways in the PR:PROJECT_SUMMARY myocardium of both types of HF, and unveil the interaction of gender with HF, PR:PROJECT_SUMMARY including increased nitric oxide-related arginine metabolism in male hearts, and PR:PROJECT_SUMMARY many gender-specific mitochondrial and X chromosome-linked protein and PR:PROJECT_SUMMARY metabolite changes. We provide all raw data, in addition to an interactive PR:PROJECT_SUMMARY online application, as a publicly-available resource. PR:INSTITUTE University of Sydney PR:LAST_NAME John PR:FIRST_NAME O'Sullivan PR:ADDRESS Johns Hopkins Dr, Camperdown NSW 2006, Australia PR:EMAIL john.osullivan@sydney.edu.au PR:PHONE +447731801851 #STUDY ST:STUDY_TITLE Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated ST:STUDY_TITLE Cardiomyopathy ST:STUDY_SUMMARY Restricted access to human left ventricular myocardium is a significant ST:STUDY_SUMMARY limitation in the study of heart failure (HF). Here, we utilise a large human ST:STUDY_SUMMARY heart biobank of carefully procured, cryopreserved left ventricular myocardium ST:STUDY_SUMMARY to obtain direct molecular insights into ischaemic (ICM) and dilated ST:STUDY_SUMMARY cardiomyopathy (DCM), the most common causes of HF worldwide1. We performed ST:STUDY_SUMMARY unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV) ST:STUDY_SUMMARY samples from 44 cryopreserved human ICM and DCM hearts, including age-matched, ST:STUDY_SUMMARY histopathologically normal, donor controls of both genders for comparison. For ST:STUDY_SUMMARY the first time, we report perturbed thyroid hormone signalling pathways in the ST:STUDY_SUMMARY myocardium of both types of HF, and unveil the interaction of gender with HF, ST:STUDY_SUMMARY including increased nitric oxide-related arginine metabolism in male hearts, and ST:STUDY_SUMMARY many gender-specific mitochondrial and X chromosome-linked protein and ST:STUDY_SUMMARY metabolite changes. We provide all raw data, in addition to an interactive ST:STUDY_SUMMARY online application, as a publicly-available resource. ST:INSTITUTE University of Sydney ST:LAST_NAME John ST:FIRST_NAME O'Sullivan ST:ADDRESS Johns Hopkins Dr, Camperdown NSW 2006, Australia ST:EMAIL john.osullivan@sydney.edu.au ST:PHONE +447731801851 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Donor8 83_1 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS ICM7 2_3 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS Donor5 37_4 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS DCM2 77_5 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS ICM8 94_7 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS Donor3 29_8 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS Donor15 15_9 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS ICM9 24_10 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS ICM1 79_11 Condition:ICM | Gender:F SUBJECT_SAMPLE_FACTORS ICM11 70_13 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS Donor9 20_14 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS Donor1 78_15 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS DCM1 4_19 Condition:DCM | Gender:F SUBJECT_SAMPLE_FACTORS DCM3 50_20 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS DCM7 14_22 Condition:DCM | Gender:F SUBJECT_SAMPLE_FACTORS ICM6 27_28 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS DCM4 84_32 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS Donor2 89_39 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS Donor10 12_40 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS DCM5 64_43 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS ICM10 90_45 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS ICM15 28_47 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS DCM6 43_48 Condition:DCM | Gender:F SUBJECT_SAMPLE_FACTORS ICM2 42_49 Condition:ICM | Gender:F SUBJECT_SAMPLE_FACTORS Donor4 53_51 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS Donor11 9_52 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS Donor12 47_54 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS DCM8 25_55 Condition:DCM | Gender:F SUBJECT_SAMPLE_FACTORS Donor6 67_56 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS DCM10 17_57 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS DCM11 32_58 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS ICM12 44_59 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS DCM12 23_60 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS Donor7 39_61 Condition:Donor | Gender:F SUBJECT_SAMPLE_FACTORS ICM3 95_64 Condition:ICM | Gender:F SUBJECT_SAMPLE_FACTORS ICM13 54_66 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS DCM13 73_67 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS ICM4 38_68 Condition:ICM | Gender:F SUBJECT_SAMPLE_FACTORS ICM5 34_69 Condition:ICM | Gender:F SUBJECT_SAMPLE_FACTORS Donor13 30_70 Condition:Donor | Gender:M SUBJECT_SAMPLE_FACTORS ICM14 7_72 Condition:ICM | Gender:M SUBJECT_SAMPLE_FACTORS DCM14 93_73 Condition:DCM | Gender:M SUBJECT_SAMPLE_FACTORS DCM9 40_74 Condition:DCM | Gender:F SUBJECT_SAMPLE_FACTORS Donor14 75_75 Condition:Donor | Gender:M #COLLECTION CO:COLLECTION_SUMMARY Donor hearts were procured but not used for heart transplantation (reasons CO:COLLECTION_SUMMARY included transportation logistics, donor-recipient mismatch in size, and immune CO:COLLECTION_SUMMARY incompatibility), whilst heart failure samples comprised those patients CO:COLLECTION_SUMMARY undergoing heart transplantation. CO:SAMPLE_TYPE Heart #TREATMENT TR:TREATMENT_SUMMARY LV samples from both donors and heart failure patients were collected and snap TR:TREATMENT_SUMMARY frozen (-196 °C) immediately within the operating theatre. All samples were TR:TREATMENT_SUMMARY stored in the Sydney Heart Bank at -170 to -180°C from the time of harvest. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY These samples are not post-mortem. Frozen heart tissues were crushed to powder SP:SAMPLEPREP_SUMMARY in liquid nitrogen and weighed for metabolomic (~150 mg) analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm, 3.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE API MS:ION_MODE NEGATIVE MS:MS_COMMENTS Interface: Turboionspray, negative ionization mode Scan Mode: Scheduled multiple MS:MS_COMMENTS reaction monitoring (MRM) sMRM Window: 30 sec Target Scan Time: 1.0 sec Source MS:MS_COMMENTS Temp: 450°C Ion Source position: Vertical: 1, Horizontal: 5 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity (arbitrary unit) MS_METABOLITE_DATA_START Samples 78_15 89_39 29_8 53_51 37_4 67_56 39_61 83_1 20_14 12_40 9_52 47_54 30_70 75_75 15_9 79_11 42_49 95_64 38_68 34_69 27_28 2_3 94_7 24_10 90_45 70_13 44_59 54_66 7_72 28_47 4_19 77_5 50_20 84_32 64_43 43_48 14_22 25_55 40_74 17_57 32_58 23_60 73_67 93_73 Factors Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:F Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:Donor | Gender:M Condition:ICM | Gender:F Condition:ICM | Gender:F Condition:ICM | Gender:F Condition:ICM | Gender:F Condition:ICM | Gender:F Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:ICM | Gender:M Condition:DCM | Gender:F Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:F Condition:DCM | Gender:F Condition:DCM | Gender:F Condition:DCM | Gender:F Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:M Condition:DCM | Gender:M 2-hydroxy-2-methylbutyrate 1.3336121 0.7360402 1.5705143 1.1681509 0.8507745 0.7136353 1.3305313 2.6337206 1.2028317 0.7840167 1.6890590 0.7225766 0.5960374 1.1658421 4.8866249 1.1022645 0.6209442 0.6655609 0.6937540 2.0116041 0.9027926 0.6138547 1.1918185 0.9493077 0.6912727 1.1589991 0.7537522 0.6123097 0.9652791 1.1789572 0.6417004 1.2610045 1.0409936 0.8677655 0.8523512 0.7919720 1.1716520 0.8346757 1.2412805 0.5568455 1.3838526 1.3275364 0.8014076 0.4182115 2-hydroxyglutarate 0.5956551 0.8728761 1.2168332 1.4777602 0.7278204 1.1974350 0.9622891 1.8969179 1.3215029 0.7938932 0.8405030 1.0494823 0.8733755 0.4870537 3.5709049 1.7714735 0.5088413 0.3911210 0.9186771 1.4185687 0.7475333 0.9100915 1.0458213 1.9275216 0.6117797 0.9800762 0.7751802 0.6319824 1.3497520 1.1810091 0.9531349 0.5242757 1.0147373 1.1916255 0.6261121 1.1903918 0.9109485 1.2335776 0.9727981 0.7583692 0.9758134 1.1435381 1.0841121 0.9415771 2-methylacetoacetate 0.9293642 0.9955335 1.0405571 0.9612566 1.0818340 0.9055971 0.6829194 0.7076460 0.8948449 0.5717404 0.3853052 0.6137331 0.9008739 0.4441566 0.8067308 0.8624791 0.8345124 1.0081788 0.9602471 1.4326158 1.0011713 1.2221813 1.0460016 0.7455086 1.9817084 1.0033602 1.0964023 0.9063944 0.5227398 0.6644706 1.1694005 1.0958971 0.7120534 1.1825169 0.8650015 1.4675399 1.3731819 1.1623657 1.3047380 0.8227156 1.2318030 0.7647670 1.1830307 2.0741489 3-methyl-2-oxobutyrate 2.0108609 1.0336494 1.2806213 0.9369397 1.0870915 0.6508788 1.2999717 1.1308204 0.7219834 1.1295438 0.9564215 0.9440439 1.5724923 1.1475879 0.7915663 0.8793807 1.2514332 1.1042502 0.7249861 0.6540120 0.9498792 1.2373261 0.8560997 1.2601818 2.1667370 1.2358433 0.8726997 1.3109633 0.9890953 1.1575847 1.8682727 1.9868767 0.9556536 0.7452027 2.2406678 2.1278091 1.2556116 1.2433821 0.8630960 1.2283565 1.1173290 1.3900246 1.0501849 1.6037556 3-methyl-4-hydroxyphenylglycine 0.97183333 0.46044003 1.20835500 0.70631118 4.23537448 0.49770161 0.49996932 0.23354466 0.06457832 0.56156776 0.81667295 0.24456736 1.00042929 0.41946890 0.14470868 0.58155819 0.30650633 0.40230478 0.63597400 0.66057227 0.30152762 0.32023217 1.12982700 0.61506042 0.74123097 0.87216265 1.93388598 1.49481712 1.52317299 0.52940574 0.87026968 7.18470222 0.31295805 1.11362091 0.56303014 0.34587377 0.87046910 1.12671536 0.95475382 0.59080062 1.03793258 0.79177120 0.90582726 0.71563738 3-phosphoglycerate 0.9053689 0.4651856 0.3552815 0.4569311 0.7524836 0.3769303 0.8641082 1.1859133 0.8935578 1.2454580 1.6410724 1.1541740 0.7563115 0.7549938 0.1533894 1.0844581 0.6489025 0.5888093 1.6507926 1.6642003 0.5531190 0.4274295 0.9233033 0.6425456 0.8053511 0.8652459 2.3357076 1.5481601 0.8349019 1.5583062 0.4643811 0.2352484 0.4910632 1.1161579 1.0106647 1.1093387 1.7592816 2.7253339 2.0170912 0.3031187 1.8549926 2.1217138 1.5923568 0.5642586 4-hydroxyphenylacetate 0.58251021 0.14761674 0.59723778 0.49861037 1.38352080 0.18562235 0.03787699 0.15927739 0.07626523 0.12561987 0.11029258 1.55728980 0.33997574 0.07725031 0.08228221 1.02224523 0.31061925 0.13588632 0.25369319 0.37955553 0.36373783 0.67846563 0.29196808 0.37470103 1.01395752 0.86918151 0.21625673 0.29486813 0.21639042 0.21148768 6.34479984 7.78997293 0.89451899 0.71853216 0.58228851 0.50242685 0.44045518 0.55998675 0.56580451 1.30857091 1.92110971 0.92768775 1.20648377 0.65476616 5-hydroxyindoleacetic acid 1.1283302 1.4268348 0.2682229 2.0831996 3.5627419 0.7267059 0.7696193 0.9521267 1.0462852 0.4269410 0.8593963 1.3065266 0.6833040 1.4801578 0.1860895 1.0146787 0.3125937 0.3067452 0.7842188 1.1141885 0.5095784 0.3373887 0.5189161 0.8579105 0.5577223 0.8926834 0.8491115 0.6378293 0.6371094 0.5114908 0.6373258 0.3215211 0.8766907 0.4594014 0.4403022 0.5875163 0.9836869 0.5512047 0.8481285 0.5382035 0.8882282 0.7311829 0.8570429 0.3990951 Acetoacetic-acid 1.0264466 1.2260943 0.5585107 0.2822926 1.1777683 1.3850265 0.6080154 0.5989163 0.7000860 0.7550494 0.2424342 0.3638364 0.1406520 0.9122814 0.8552678 0.7386425 0.1989760 0.8280672 0.4522128 0.8112602 0.4708598 1.4464854 1.7045475 1.2197898 0.8046486 1.3477702 0.6975741 1.4614702 0.9766101 0.9290669 0.7490744 2.2334890 1.6008881 0.9486151 0.8702600 0.1897760 0.8105601 0.8701205 1.5349898 1.0880654 0.4299756 0.5379336 0.3769606 0.5839059 Acetyl-coA 0.6712142 0.7391400 0.5444090 0.4254851 1.7874793 0.7130765 1.4662359 0.1805622 1.1315600 0.6773210 1.7967001 1.1460157 2.1128880 1.3601064 0.2724878 1.2151586 0.4938352 0.8955380 2.1092992 1.5036127 0.4718861 0.5499746 1.0812561 0.2738986 0.9585327 0.2726803 0.5991100 1.0505245 1.7664979 0.4059544 0.3514844 1.7578145 0.3607497 0.6398653 1.0274423 0.9657655 0.8232041 1.0551053 0.5483020 0.6304698 0.9674848 1.1098040 1.0510040 0.5232834 ADP 1.2772170 1.0243169 0.6903967 0.5777649 1.6616222 0.8725313 1.1990242 0.7991665 1.1172208 1.8141955 0.8028351 1.8919947 1.8336570 1.4276202 0.2810689 1.6714603 0.7267228 0.6960209 1.9945480 1.4738589 0.2181262 0.5735504 0.8174765 1.2365037 1.0381337 1.2455118 1.9566883 1.1268760 1.8367483 0.7114857 0.9657022 0.2754795 0.4546017 1.0415289 0.6331342 2.3781295 1.2768309 1.3579602 1.2602320 0.5791164 2.0477193 0.9929774 1.5756191 0.6104331 Argininosuccinate 0.7821254 1.1527747 1.1204662 1.1677710 1.3609117 1.2693176 0.9208531 1.0827391 0.8770538 1.0454292 1.0901291 0.9382531 1.2303540 0.9189969 1.0408723 0.9250089 0.8467980 1.0438957 0.9878967 0.9728039 0.6885419 1.5262038 0.9356972 0.9191525 1.1919405 0.8375770 1.0654243 1.0939346 0.7223970 0.7771599 0.9469302 1.3028179 1.2666847 1.2976494 0.8635012 0.7778327 0.8433553 0.7690976 0.8652481 1.3375459 1.0645354 0.6593315 0.7050798 0.9659095 ATP 0.5531879 0.8591603 0.8271094 1.3748805 1.3194151 0.6410125 0.5622425 0.2973985 3.9826762 1.1460682 2.1972541 3.1052518 3.2818426 1.4886745 0.1798311 1.5814469 0.3727931 0.3116855 1.2487922 1.7286431 0.1361393 0.3808349 0.5859623 0.9593807 0.6565183 1.2798687 1.2212378 0.8538009 0.9852506 1.0990865 0.3141834 0.1122194 0.6176962 1.3514441 0.7475164 0.9820199 1.7524889 1.1450261 1.0444953 0.2193273 3.4159366 1.2826992 1.7462847 0.7795275 Biotin 0.36651373 0.31863576 0.57855060 0.24605088 0.86351614 1.58866177 0.20862136 0.33110080 0.08984520 0.84430284 0.17016206 0.20581882 0.07445811 0.90480720 0.35438397 1.59491750 0.22264176 0.23769838 0.66107249 1.71275854 0.98332269 1.77577538 1.19990253 2.12599576 1.55873282 2.69457136 1.23733481 1.38288375 1.64947903 0.89708446 1.29016832 0.95444961 1.72816334 1.45263896 0.93559406 0.16816696 1.23612458 1.08980139 1.74255472 0.87262808 0.94101464 0.73531239 0.76984270 1.01787934 cAMP 0.4457100 0.5068673 0.5334435 0.7471848 0.9214356 1.0010534 0.4028008 0.7124634 1.8406011 0.8040941 1.0456712 0.5797141 0.3967682 0.5594776 0.4523823 1.4722933 1.0348986 0.5817354 1.3202054 1.7002389 0.6320720 0.9723522 1.0296083 1.0196854 1.2976151 1.3124182 1.2050628 1.3722845 0.6928749 0.4981767 1.0799207 1.3602735 0.7848457 1.1029395 0.5166303 0.6584128 0.8867157 1.1568729 1.0680255 0.8261068 1.0292498 1.1782149 0.7773026 0.5914966 Cholesterol-sulfate 0.7274191 0.5962546 0.5387677 1.6919972 0.8735030 0.6723666 1.3336804 0.9541175 0.5660742 0.5122448 1.3119097 0.8948422 1.2499301 0.5337355 0.8153004 0.8774517 0.5456577 0.6899077 1.5887690 1.9794074 0.4376635 1.6658691 0.9340777 0.3598500 0.5914701 0.8842104 0.8358780 1.3384422 1.3975832 0.5539324 0.5381277 0.1632695 0.2608561 1.0627253 0.4536522 0.8271557 0.8911991 0.9108600 0.6396189 0.6300744 0.5318996 0.6374835 1.1598559 0.9201346 Citraconic-acid 0.8212544 0.6332078 0.7972823 0.7042013 2.2899294 1.1653884 0.9984987 0.9734439 1.1259328 0.5722010 1.4821542 0.4971026 0.7192652 1.3701617 0.5136920 0.9745802 0.4761390 0.5916743 1.2538348 2.0334478 0.4540686 0.5125022 0.6705703 1.3634004 0.9443540 1.3808425 0.6643786 0.5767189 0.7282885 1.2783559 0.5571806 0.8421219 0.5388260 0.8055646 0.6106088 0.7872764 0.9693931 1.6118418 1.1658691 0.5629943 0.7230626 0.7588422 1.7466930 0.4175723 Deoxycholic-Acid 0.5567483 1.1529461 0.5326273 0.6088159 0.6860179 1.0043398 1.0174598 0.2623884 1.4880752 0.5868090 1.2736104 2.2424713 2.4685844 0.6095603 0.1598009 1.3329136 1.0101717 1.0775322 1.8636105 1.6832366 1.4402042 0.3736166 0.7569887 0.3064387 0.5771253 0.4631108 1.4081654 1.2775249 1.3729894 1.1160350 0.3285370 0.2777065 0.4849406 0.8760153 1.3772191 1.5903399 0.8801467 1.3511764 0.9859718 0.4552581 1.3542330 1.4045964 1.0654977 0.8477784 Deoxyribose-5-phosphate 0.6813466 0.9186092 0.7940073 0.7644439 1.0564049 0.6934969 1.1290403 0.8760462 1.0766489 0.9024365 1.3354662 1.1548657 0.7838644 1.1452346 0.6997145 1.2165053 0.9059011 1.0172258 1.2435338 1.2938319 1.0838914 1.8723712 1.4146493 1.6130025 0.9535247 1.2059343 1.2981876 1.1718288 0.8253530 1.4510660 0.8430106 1.1849500 1.3495730 1.1540527 0.9731336 0.9303679 1.0719057 2.0313196 1.1793224 0.8127179 1.1680322 1.2713782 1.2726518 0.8643339 D-erythrose-4-phosphate 1.3305715 3.1420555 2.6248456 1.4370765 2.8761241 3.3113129 2.2898700 0.1113966 0.9033090 1.5547784 0.8526705 1.2462877 0.6347677 0.8367555 0.8555002 1.7616150 0.4996383 0.5599941 0.7000462 4.5736186 0.1874936 0.7613032 0.5158350 0.5019035 1.0012198 0.2714878 1.2423201 0.8123847 0.6968893 0.3650170 1.3646969 0.6749217 1.4144079 0.9694272 0.4119578 0.9535147 0.2796550 0.7613057 0.5808157 1.3342486 0.3444842 0.3441593 0.4737309 0.4971297 Fructose-1-6-bisphosphate 0.8958699 0.9358212 0.5192617 0.9682999 2.3865504 0.4494126 2.0392122 0.3063243 1.7656670 2.6930778 1.7099973 9.7979003 1.2648588 1.0408916 0.3143364 2.2691300 0.6029680 0.5089325 3.2402210 2.2105923 0.2691142 0.3599881 0.7366074 0.8273609 0.5658578 0.6188576 1.7343126 1.3830401 2.4470457 1.2532635 0.5763614 0.3079991 1.2410611 2.9431216 1.0096800 5.3780823 1.9862817 1.8347010 1.6060892 0.4035319 2.4927448 1.5001866 1.1397718 1.0556344 Fructose-6-phosphate 2.3549405 2.1733520 2.4653515 0.5736445 1.7952217 2.7179804 1.9098725 0.2885639 1.1370234 1.8692073 0.9857939 0.8457368 0.3467351 2.0260132 0.4038080 1.2211153 0.2042690 0.8714574 0.5327660 0.9127958 0.1599008 0.4514044 0.7363293 0.5686981 1.0950342 0.5518577 1.1631322 0.9216370 0.4043309 0.2305927 0.7234617 0.9444929 0.5433026 1.3016676 0.3287629 0.5652807 0.3222288 0.7836266 0.4151643 0.9436123 0.2529934 0.3328313 0.3071648 0.2462994 Glyceraldehyde-3-phosphate 1.0531809 0.5889596 0.7270987 0.5355946 0.8974758 1.0105268 1.4658694 1.4240299 0.7325072 1.8254033 1.8706417 0.9538244 0.4183812 0.8700116 0.4528390 0.9488431 0.4497183 0.7022538 1.7538896 1.6278023 0.3448693 0.9973963 0.9349379 0.6410229 1.3780122 0.7501345 1.7151028 1.1429077 0.6252166 0.7801423 1.0866308 1.3110445 1.1636636 0.9736038 2.2473481 0.7764369 0.8394356 1.8996862 0.7473150 1.2763185 0.6425941 0.6181147 1.0869485 0.4750344 Guanidoacetate 0.6947903 0.9448570 0.7188372 0.5333110 0.8050917 1.3684523 0.8009659 0.8918027 0.4098793 0.7393026 0.5120786 1.2752636 0.3306568 0.5655851 0.6774772 0.6173380 1.5881995 2.0904516 1.3177308 0.7127761 1.0160944 1.2069076 1.7679605 1.0955229 1.5740466 0.7478822 1.3061433 0.8453017 0.7930579 0.8322955 1.4079129 0.8828369 1.0807567 1.0055381 1.1521591 1.2032832 1.1705543 1.4532841 1.7403309 1.1962773 1.2738714 1.0670803 0.5974766 2.0203332 Glucose 1.0148905 1.5236789 1.4842431 1.3699315 1.6159416 1.5020382 0.6998193 0.7373570 0.7817629 1.2955438 0.8815645 0.7640580 1.2624650 1.0990513 1.2427781 0.8591425 0.4712465 1.2884251 0.5904256 1.0032061 0.8110885 0.9777085 0.7843932 0.6919288 1.1742675 1.0405201 1.1333064 0.9602299 0.8394093 0.5586598 0.9110310 2.2363654 0.8285206 1.1335773 0.9040060 0.5774561 0.7488692 0.5991116 0.9717144 1.9280791 0.9350429 0.6484786 0.5415245 1.0683121 Glucose-6-phosphate 1.2858684 2.9315926 2.9849856 0.7045205 2.6109397 4.6602692 2.1741065 0.1688440 0.9678326 2.4971674 0.5899018 1.1208278 0.5857188 1.1639271 0.6051115 1.1449453 0.2382809 0.4555078 1.3729860 1.0591018 0.1296130 0.4611084 0.5316279 0.6855669 1.1164161 0.5102786 0.8297046 0.9453035 0.5092780 0.4004967 1.0050970 0.8270832 0.8975504 1.2172549 0.3967516 0.6788856 0.3088991 1.0348301 0.5293550 1.4109519 0.2776025 0.2852935 0.4989673 0.2382234 Glyceraldehyde 1.6760124 1.1438065 1.1471019 0.7386717 2.0412292 0.5261756 0.6971375 0.3624116 2.3046457 0.7736183 0.7763249 1.0842691 0.7927149 0.7418412 0.6213287 0.5832102 0.7133324 1.2714801 0.7526978 0.9080260 0.5229684 1.1132188 0.8191936 1.0457228 1.0395451 1.4128373 1.1605175 0.9443966 0.8615859 1.4521700 1.1957281 0.9859861 1.0796970 0.9219657 0.9512574 1.7252728 1.4789305 1.3781283 1.3915221 1.2699979 1.4003342 0.5521526 1.2926043 1.0672779 Glutathione-oxidized-GSSG- 1.2388538 0.9299534 0.7171363 0.7307196 0.7473780 0.6245044 0.6086429 0.6801115 1.6521083 0.7538261 1.1093006 0.8595287 0.5466727 0.3691568 0.1944175 0.8665089 0.7328528 1.8522889 0.7530248 1.1552435 0.7971691 0.6286880 1.1727330 0.7579016 1.0087449 0.9006665 1.9717982 0.9530334 0.6697197 0.9063160 0.4503144 0.6098832 0.4668582 1.0655543 0.2666532 0.5107448 1.3366259 1.2948316 0.8090480 0.3147850 0.9939960 1.7631168 0.8392552 0.9427842 Homocysteate 1.0399770 1.0383507 0.6802244 2.7079400 0.5571320 0.4739916 0.3394583 0.7994950 0.4374701 0.8626384 0.1711536 0.8082893 0.5970053 0.4171795 1.0159437 0.4822362 1.9307075 2.0361115 0.7493204 0.6442220 0.9289992 1.9476081 0.6330940 0.7118077 2.9361582 1.2476517 0.2504913 1.0649586 1.6250614 2.8652885 0.6834726 0.7461808 0.8461380 0.8938062 0.5237846 0.5950327 1.7582880 0.6296725 0.9263741 0.4049107 2.1199544 1.7336953 1.3784939 2.0579609 Hydroxyisocaproate 1.4075914 0.8925765 0.7594120 0.5755286 1.6458411 1.0315983 0.8228518 0.5685465 0.4345138 0.8970725 0.5196138 0.8549617 0.4787591 1.9439253 1.4111356 0.9885103 0.6474259 0.9675132 0.6913957 1.1276029 0.7916512 0.4965981 0.7082436 0.8676291 0.9395555 0.8898366 1.6094124 1.0629311 1.1421625 0.6941181 0.6770020 4.6435929 0.9142675 0.8654309 0.8470134 0.7325844 1.0370752 0.7069537 1.0205844 1.2072179 0.9867190 0.8664400 0.9871951 1.8266641 Hypoxanthine 1.0168422 1.0108086 0.5036222 0.2806777 1.2562653 1.3943346 0.5663779 0.6093543 0.7632350 0.7152779 0.1961304 0.3536039 0.1701531 0.9303111 0.9405653 0.7206155 0.1925326 0.7269767 0.3967946 0.8694296 0.4859774 1.5353580 1.7498377 1.1867119 0.6865907 1.5113148 0.6777089 1.3682804 1.1475688 0.8753328 0.7705923 2.3862772 1.9139802 0.8666366 0.9975833 0.1586900 0.7804581 0.8870533 1.3660746 1.1295979 0.4654375 0.4738894 0.3105361 0.5617750 Inosine 1.2376153 0.6428413 0.3556915 0.3272012 0.9429370 1.4371789 0.2826747 0.3013708 1.9588321 0.8761162 0.2325259 0.2546285 0.1814898 1.1337991 0.9523094 1.1367448 0.2212529 0.2886136 0.6534041 1.3359721 0.4116058 1.0118500 1.7384223 1.1549895 0.9266564 1.5948743 0.9361591 1.7946042 1.1325266 0.4916710 0.9794713 2.3844780 1.5514867 1.2847020 0.7656048 0.1591426 0.6043856 0.7159170 1.2133942 1.2450375 0.4399317 0.4521662 0.2317928 0.5236734 Isocitrate 0.9464676 0.9553323 0.2771549 1.4551323 2.3913933 0.6955841 0.5865291 1.1375851 2.4240109 0.3398403 1.3912794 0.4499594 0.9375475 1.2024318 0.3122065 1.4270806 0.2450760 0.7830287 1.2003515 2.4148436 1.3018467 0.3330878 0.9931275 1.0262009 0.6830342 0.9689347 0.8799837 0.7874111 0.6575251 0.9131498 0.3773701 0.5121914 0.3121342 0.4142356 0.6257750 0.3981833 0.3819704 1.0063270 0.6000200 0.6004929 1.2939418 1.1047435 1.7939388 0.1422872 Kynurenic-acid 0.7563597 0.3632000 0.2909771 0.3385435 1.2394737 0.5706741 0.3102032 0.3517971 0.3111201 0.5262060 0.2845420 0.4114906 0.6083954 0.8999042 0.3842223 0.5171476 0.3041712 0.7933076 0.4665863 0.6663905 0.5853025 0.6988564 0.5904165 0.9156458 0.7529964 0.5611458 0.6051925 0.6440499 0.7150460 0.7120656 0.9982552 11.7664824 0.6652639 0.8513476 0.5365163 0.7016938 0.5648143 0.6006700 0.8370960 0.7660504 0.6854808 0.3595788 0.4766666 1.9659000 Kynurenine 0.6681754 0.3011344 0.3410640 0.6968601 1.3753992 0.4361753 0.6774698 0.8851125 0.3109137 0.8215415 0.5115587 0.9944774 0.7826088 0.3361149 0.7024504 0.2788846 0.4841222 0.8722196 0.8853744 1.1197105 0.5648538 1.2132041 1.2684635 0.9879996 1.6695492 0.9032879 1.1436973 0.8009684 1.3817351 0.9848251 1.2563638 2.4355376 0.8993626 1.1462767 1.0269102 1.3786972 1.1931132 0.8821080 1.6026613 0.9825376 1.3863788 1.0569677 1.5853852 0.8967321 Lactate 0.8956734 0.9050017 1.3685452 0.8851977 1.2771136 1.4233041 0.8706961 0.7678080 0.7526549 1.3992701 1.2167402 0.8356805 1.2101045 1.3064396 0.9722590 0.7678345 0.6623758 1.1354017 0.7303416 0.8287028 0.6010157 0.8615710 0.7686873 0.7746213 1.0681260 0.8540192 1.0865536 1.1663355 0.7934556 0.6369356 0.9820421 1.5420053 1.2542309 1.1872169 1.0081326 0.7957261 0.7971084 0.7432103 0.8704982 1.3845966 0.8931848 0.6013669 0.6016270 0.7715353 Malonate 0.9579411 0.8359055 0.4543845 0.5688141 1.1305591 1.0059968 0.2060420 0.2155989 0.6093825 0.4014529 0.2032542 0.3427962 0.7623073 1.4023302 2.2509630 1.0101428 2.2374163 0.9890060 0.5578155 2.0947470 0.3540007 0.9339146 4.3348376 1.1189755 0.5920182 0.5965271 0.3115862 2.1847128 1.4646227 0.2466632 1.0583176 1.3605280 1.8204210 1.0180203 1.1278975 0.3607617 0.9600212 0.9477305 1.6670473 1.0700557 0.6336830 0.3250036 0.2445792 0.5285794 Malonyl-coA 0.4987783 1.1265356 1.0585619 1.4266921 0.8714261 1.3737059 1.5398401 0.3058136 1.1521253 0.6970775 1.6489333 1.1479662 1.0658967 0.4131060 0.3322278 1.2201282 0.6041585 2.0403111 1.0528357 1.4746042 0.8829803 0.8670296 0.6733838 0.1072224 0.3738092 0.3149018 0.9900203 1.9827932 1.7677318 0.3873949 0.5665900 0.3441977 0.5624494 0.7973214 0.8707153 0.5510720 1.2070874 1.7616030 0.9869413 1.2504958 0.8589127 0.7226673 1.5112339 1.6663832 Mevalonate 1.06913783 1.13969971 3.57217711 0.39951819 0.93899490 1.83292800 1.12662679 0.34730376 0.31845712 2.49426508 0.35602535 1.01228806 0.30128162 5.90976151 0.20163958 0.97342929 0.06505751 0.64950589 0.09843580 0.27143641 0.04284723 0.51496547 0.30893716 0.62118335 0.56943409 0.75024962 0.76736923 0.35319638 0.18730832 0.16044664 0.47164986 3.92071067 1.30083688 1.45827926 0.30536893 0.43667619 0.39058130 0.23108748 0.58628519 1.77120036 0.23662510 0.11231863 0.11110722 0.23806721 N-Acetyl-L-Alanine 1.1885397 1.3841977 1.2332977 1.1568411 1.2441601 1.3652035 0.8607497 1.2112907 1.1553937 0.9417759 0.9730423 1.4404849 1.4021118 0.6418828 1.0255828 1.1004187 0.7546102 0.7617597 1.1653856 1.0524898 0.3961211 0.8174073 0.6316704 1.3797507 0.4970419 1.0110672 0.8241263 0.7502448 0.7804470 0.5277600 1.0744589 0.6171778 1.1651105 0.6751760 0.4831250 1.2291513 0.6485133 0.7525201 0.7171512 0.7090723 0.8180068 0.5542307 0.7854909 0.8371293 N-carbomyl-aspartate 0.3764071 0.2332374 0.3923531 0.6109901 0.3825677 0.2282272 0.4677049 2.2583687 0.3396066 0.6457322 0.6932177 0.4476079 0.3131901 0.2096804 0.2397730 0.7659479 0.9307139 0.7626320 2.1749779 0.8387273 0.7960056 2.0379801 0.5645000 7.2696240 1.7712347 1.6143093 1.1075017 0.9873208 0.7695035 1.1243977 0.3367098 0.7540776 1.3770450 1.5427543 1.6343413 1.0395374 0.8971969 1.6775133 0.6337576 0.7500663 0.7602609 0.5731908 3.4148061 0.6722947 Niacinamide 1.0162614 1.1027896 0.5224683 1.6333372 1.8947612 1.1831559 0.8682139 2.3609028 1.3143522 1.4979010 1.1636773 0.8696356 0.8221954 0.8468832 1.9885853 0.6597480 0.3840590 0.5273182 1.8728184 0.9684405 0.7714040 0.8893416 0.8711432 0.6213225 0.4069538 0.7155675 1.1916577 1.2158599 1.3161417 0.6067055 0.7571013 2.0528379 1.0537984 0.9051399 0.4900350 0.9658280 0.7394458 1.0344303 0.5835865 0.7927033 0.9993373 0.7304299 0.5541210 0.5251454 Oxaloacetate 1.1531862 0.7304927 1.0543724 0.8317844 1.1870494 0.9047868 0.6200640 0.9196466 1.3436946 1.0490242 0.7932241 0.6453689 0.9939851 1.0972833 0.7502602 1.1318987 0.5107687 1.0701889 0.5770852 0.8810105 0.7351627 0.8958313 1.2343034 0.8711231 0.9299599 0.8350835 0.8333911 0.8559600 0.7726785 0.5704272 0.9724683 1.7755877 1.0930661 1.1712676 0.8132439 0.4411422 1.1312660 0.7843905 0.6206471 0.6310179 1.0299482 0.8274931 0.5276293 0.7342505 p-aminobenzoate-p-AB 0.7919683 1.2660539 0.5918681 0.2786984 1.0904047 1.2837385 0.6672323 0.7728407 0.7627429 0.8196779 0.5588482 0.3548360 0.2733646 0.7963237 0.8840704 0.7749372 0.1781463 0.8250183 0.4204507 0.7686440 0.4858558 1.2961558 1.8473309 1.2343174 0.7785477 1.9116133 0.7930103 1.6389255 1.1401572 0.9818702 0.8174360 1.6170800 1.9745891 0.9330145 1.0612516 0.2405831 1.0682312 1.0557864 1.5411270 1.1535168 0.3614215 0.5733709 0.3864786 0.4870734 Phenyllactic 0.6160725 0.4152484 1.2926560 0.6445604 1.5512682 0.8925416 0.5621758 0.4840371 0.5886249 1.1859508 0.6250484 0.9543975 1.1251043 1.4350874 1.3452687 0.6746948 0.3101886 0.6435287 0.4035912 0.6246720 0.6314831 0.8721271 0.5715340 0.5150439 0.7349778 0.6375587 0.9557193 0.8756831 0.8287796 0.7119305 0.8203444 6.9680021 0.7465760 0.6894002 0.9756446 0.4252378 0.8542049 0.5322472 0.4512353 1.0668087 0.8774188 0.6390530 0.8247913 1.2861951 Phenylpyruvate 0.8435736 1.0269871 0.5707950 0.9960724 0.8686482 0.4569583 1.3657950 0.4983430 1.4250493 1.0735094 1.0891868 1.1341074 1.5095706 1.0659442 0.5825029 0.8413358 2.9228403 1.6117314 1.1084839 1.1649626 0.6440703 0.7418281 1.8373376 0.5685232 0.6470687 0.5027085 1.5576182 0.9997700 1.0792108 5.5334847 0.7429127 0.8366326 0.4405518 0.4528271 0.9128268 0.9523515 1.3029009 1.0391587 1.5986985 0.8031761 0.9753051 1.0288915 1.4884504 1.1484015 Pyroglutamic-acid 0.8149007 0.8684065 1.1181819 0.9757566 0.7759828 0.6808041 0.3172840 1.6889864 1.2638919 0.6569715 1.0672702 0.6921797 0.4455762 0.5669830 1.5158293 1.3297043 0.5938946 0.8575199 0.9035283 1.6518439 1.2841847 0.7720956 1.4388538 1.3999073 0.9488128 1.1991981 0.8385164 0.7794924 0.9095520 1.1711816 0.7473852 0.4210170 0.7082519 1.9025829 0.6151797 0.6381954 1.2963282 1.7162279 0.7711864 0.5071896 0.8756029 1.8060517 0.6900800 1.3206110 Pyruvate 0.8334396 0.5654169 0.5444562 1.0944552 0.9437208 0.7224468 0.5684826 3.2114420 0.7304527 0.7586404 1.6164446 0.7705167 1.0383480 2.7115216 0.5455874 0.9404556 1.2155474 0.7484694 1.4561319 0.8200931 1.1102466 0.6792648 1.5791745 0.5691724 0.7280728 0.8249305 0.7620158 1.5170095 0.6510026 2.7690737 0.4483963 0.6758046 0.6269661 0.9731368 1.1667518 0.8057858 1.0188009 1.7858835 2.0046427 0.6121744 1.2146155 1.1554995 0.9680580 0.7141289 Quercetin 0.7498364 0.5088925 0.8890470 3.0998099 1.0932390 1.9438763 2.0123615 1.4533258 0.8700806 1.1168183 1.7139914 1.1491941 1.1622803 1.2513079 0.6348888 2.1616301 1.8481631 2.5243336 1.1298081 1.0235825 0.7429842 0.6730951 1.1623630 1.0247417 1.3190836 0.9951206 2.2498259 1.0354497 1.2110516 1.7930461 0.5528939 1.0815152 1.1570567 0.8933534 0.9901066 1.3971093 1.5175846 2.4311218 1.7514481 2.9904536 1.0453513 0.7162074 1.2876696 1.8656102 Riboflavin-5-MonoPhosphate 2.63234448 2.20722596 2.18136000 1.45636845 1.88151748 1.64931583 1.13866426 1.68891846 3.49276258 2.06752672 0.79640408 0.52421754 0.36830761 1.79002395 0.82331425 0.65398629 0.34525678 0.26892504 0.47239087 0.91996776 0.05926076 0.21167365 0.28341682 0.34669371 0.47613840 1.08240156 0.92421756 0.88979952 0.16811656 0.18319831 0.40437115 0.27622223 0.24809677 0.58887690 0.08140317 0.45287339 0.12891176 0.78754922 0.38987030 0.44066415 0.30665512 0.23507049 0.24811088 0.09986718 S-adenosyl-L-homocysteine 1.0776084 1.1924796 0.6761976 0.8767359 1.3664889 1.4030258 0.8536409 0.8170053 0.8291808 0.5985813 0.4878332 0.4546346 0.4356839 0.7586354 1.2030225 0.7645674 0.7456325 0.7373465 0.8217159 0.6596869 0.5864920 0.7139188 1.1707193 1.1536558 0.5710479 1.0075998 0.4535233 1.1733673 0.8962977 0.7067045 0.8737105 2.8174103 1.5272603 0.9433579 1.0928705 0.9311977 0.6061686 0.8658796 1.2510540 0.6290823 0.6835836 0.9031265 0.3427507 0.9215251 Succinate 0.9597138 0.5597447 1.1213219 0.7318965 1.2582934 1.0560858 0.7738871 0.8389987 1.1043400 0.7521578 0.7460833 0.8308814 0.6163284 1.4056995 0.7840343 1.1311135 0.1855065 0.6731354 0.6674963 1.2279629 1.0445399 1.3014088 1.1772692 1.3000728 1.6532994 2.8790747 0.9068766 1.1612491 1.1191884 1.0908513 1.0070162 0.7302105 0.9644647 0.7364322 0.7807701 0.3599760 1.4196925 1.8399979 0.8006086 0.5711031 0.7780643 1.1173535 0.9765395 0.2830152 Taurine 0.3920422 0.4313351 0.7955428 1.2502205 0.6907666 1.3647420 0.4630825 0.8979114 0.4699098 1.5498508 0.4932318 1.2992641 0.7134511 0.7336327 0.6711133 0.7256007 0.5101262 0.8365793 1.2054157 1.5714603 0.7753762 1.3006041 0.7489606 1.1316099 2.0535026 2.7393699 0.7505723 0.9982434 1.0917767 1.9587872 0.8531836 0.8474220 1.2677691 1.1076438 1.3808261 0.7824234 2.4037683 1.7445244 1.6136523 0.5876027 0.9344689 1.0811274 2.7683256 0.6669668 Taurodeoxycholate 0.24521919 0.28476185 0.20877247 9.40544636 0.57792431 0.02577753 0.13736218 0.34319322 0.17797705 0.08784027 0.03997461 1.29709022 1.40199214 0.06605986 0.38571280 0.42067734 0.97126457 0.46122434 0.20729527 1.05707522 3.26551513 0.37205987 0.17362533 0.09331286 3.19809434 0.75708318 2.13709598 7.49659740 0.31713684 0.62217245 0.35491490 1.39939426 0.10088169 0.12415998 1.02756042 0.09423595 0.10536126 0.21307130 0.32372398 0.66575368 0.59324938 1.13332459 1.37179957 11.84787046 Thymidine 0.9747345 0.3730872 0.5665258 0.5914134 0.4995746 1.3459634 0.6187493 0.6571678 0.4861816 0.5695384 0.6303481 0.6474250 0.3883561 0.8987003 0.8442701 0.5874470 0.7196159 0.6993243 1.5414697 0.9396989 0.5945916 2.1699616 2.3082584 0.9519314 0.8408124 1.6322992 1.0230520 3.4577767 1.2735366 0.5292344 1.1197885 4.8168711 0.7079277 0.9966102 1.5403564 0.9371914 1.0803335 0.9217679 1.1504836 0.6407462 0.8363192 0.9949790 0.8292230 0.7428178 Thiamine-Pyrophosphate 0.9065152 1.0390508 0.9370919 0.7189083 1.2618049 1.3504629 1.0027664 0.4332676 1.0685311 1.0862690 0.7402265 1.4303082 1.3317791 0.8526996 0.8900551 1.0579387 0.6499594 1.2178526 1.7894203 2.1651751 0.4400453 1.8618873 0.6384993 1.4071364 0.7876367 0.5822400 0.7117277 0.9042940 0.8459683 0.5325828 1.4262394 0.7419052 0.6823583 0.8469902 0.6479394 0.9649772 0.7278839 0.9443591 0.5127864 0.7166803 0.6956091 0.5291546 0.9517913 0.6108550 Tropisetron 0.8890933 0.7163300 0.7242439 0.4399680 0.7218729 0.7984634 0.8859814 0.7672617 0.5700631 0.6496484 0.8512758 0.7068938 0.6029268 0.9120338 0.3262582 0.4022499 0.6420636 0.5214487 0.4084062 0.3203866 0.8343103 0.4855772 0.9152237 0.4688939 0.4620361 1.0061022 0.8072043 0.3513633 0.3684017 0.4976524 0.6006393 0.4729166 0.3999202 0.7377020 0.6833958 0.4477036 0.7988381 0.5209272 0.5009828 0.7467531 0.2050364 0.7352830 0.7636680 0.6819502 Uridine-5-diphosphate 1.2024073 1.1532646 1.4776525 1.7170634 3.5332119 0.5134066 1.6483093 1.0062040 1.2596690 2.3775565 1.1382197 1.5917516 1.3639924 1.7858231 0.4425921 1.1835756 1.0355294 0.7475487 1.0887948 0.9466108 0.6898951 0.3087078 0.7230681 0.8668268 0.4499378 1.1643896 1.1920197 1.0079149 0.7385054 0.2856249 0.4203301 0.5558450 0.5483948 1.3233221 0.6280199 3.1431009 1.1205670 0.8062200 0.8337232 0.4474585 2.3942424 1.1958420 1.1337121 1.0258387 Uracil 3.68942486 0.97083084 0.30644035 0.18838828 2.28141979 1.51028230 0.47496110 0.45754287 0.12943023 0.60906686 0.11943009 0.12443484 0.06382871 1.30274664 1.36744959 0.27273926 0.11630337 0.29852913 0.21789004 0.94360219 0.37344309 1.75194730 1.79069351 0.95340725 0.70572092 3.71982790 0.66972905 1.94598553 0.65321677 0.59849501 0.50054345 3.50732864 2.38898713 0.85769877 0.70409741 0.11741613 0.54690018 0.64106230 1.32527802 0.65453274 0.35925898 0.38321266 0.22606921 0.47245259 Ureidopropionic-acid 1.6883970 1.1914689 1.2545934 1.1808821 1.2641736 1.4419327 0.9170137 1.5966740 1.1499531 0.9777731 0.9567806 1.3927533 1.2350972 0.5920365 0.9995949 1.1306728 0.6459593 0.6510452 1.3680270 1.1594976 0.3651090 0.9095017 0.5705897 1.3448835 0.5523833 1.1276930 0.8111144 0.6371315 0.8867384 0.5351527 1.0185848 0.6799869 1.2337652 0.6854375 0.5240547 1.0178307 0.6703956 0.9123435 0.7352935 0.7306422 0.6685440 0.6013121 0.9143067 0.6321481 Uridine 0.44135903 0.28333640 0.53391820 0.24704227 0.87410230 1.63253549 0.22468705 0.33058093 0.09388867 0.76063393 0.15572130 0.19627104 0.07174704 0.96206724 0.34281819 1.58153848 0.26289840 0.23216254 0.64967668 1.80970696 1.04193700 1.71725873 1.19467403 1.99979214 1.79469343 2.53053434 1.30468595 1.46068773 1.42832022 0.80523961 1.36863562 0.91665549 1.73386356 1.60605572 0.98603715 0.19771837 1.16655407 1.00750754 1.88463622 0.84695533 0.83182848 0.74322380 0.67324931 0.92854596 Xanthurenate 1.1499559 0.7909336 0.3201423 1.0603477 0.8352670 1.2079538 0.9162124 0.6074900 0.4837157 0.9423996 0.7596219 0.6978112 0.6503541 0.5196060 0.6120160 0.8458762 1.0739344 1.0427840 0.4763287 1.0992134 1.0492166 1.0590342 0.8993609 1.5049623 1.3617107 1.5698830 0.8251036 1.2741083 1.1245519 1.0970077 0.9951173 1.4571726 0.7099524 0.6461209 1.1650102 0.9157500 1.1444570 1.1791962 0.9864452 0.7277648 1.0989355 1.4664682 1.5285765 1.0218518 Xanthine 2.5906786 1.5469835 0.3228663 0.3260112 2.4315187 1.9474433 0.3935067 0.5255360 0.1251650 0.7158526 0.2755993 0.5370827 0.1012126 0.7020276 1.4516372 0.4612712 0.1511893 0.4783477 0.4150382 1.1275146 0.2682674 0.4709958 1.2907829 0.7065725 0.4504405 0.8096344 1.0988884 0.6051322 5.7199010 0.6620007 0.4993419 3.5173057 0.5004581 0.7061684 5.0967441 0.3001965 0.4853367 0.5195670 1.1020475 1.3990202 0.2312091 1.1852344 0.3764322 0.4191965 Xanthosine 0.9502709 0.6285012 0.3248412 0.6928203 0.4109066 1.4431477 0.3228868 0.1205351 0.2295805 0.5662076 0.1726814 0.2926670 0.1867893 0.9743649 1.0060672 1.2013171 0.5799954 0.4432967 0.6841836 1.0147145 0.5198420 0.8887402 2.4113118 1.0578270 1.5163097 1.8627778 0.9886604 2.2790277 2.1491563 0.8168303 1.2229646 2.4938376 2.2807357 2.9145373 1.2234835 0.2920670 0.8522620 1.2380926 2.3503327 2.4501758 0.4081861 0.7475027 0.2301556 0.7424564 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Ionization mode Q1 Mass (Da) Q3 Mass (Da) DP (volts) EP (volts) CE (volts) CXP (volts) 2-hydroxy-2-methylbutyrate - 146.993 100.9 -55 -10 -20 -13 2-hydroxyglutarate - 146.957 128.8 -55 -10 -18 -7 2-methylacetoacetate - 99 71 -30 -10 -16 -19 3-methyl-2-oxobutyrate - 114.985 70.9 -40 -10 -14 -9 3-methyl-4-hydroxyphenylglycine - 182.983 149.9 -20 -10 -20 -25 3-phosphoglycerate - 184.885 78.7 -125 -10 -56 -39 4-hydroxyphenylacetate - 150.99 106.9 -20 -10 -14 -17 5-hydroxyindoleacetic acid - 190.952 146.8 -35 -10 -18 -21 Acetoacetic-acid - 135.913 91.8 -50 -10 -22 -27 Acetyl-coA - 808.099 79.1 -135 -10 -130 -41 ADP - 425.576 78.6 -105 -10 -102 -29 Argininosuccinate - 289.046 271 -75 -10 -18 -19 ATP - 505.894 78.9 -115 -10 -122 -9 Biotin - 242.991 42.2 -50 -10 -56 -7 cAMP - 327.982 134.2 -60 -10 -46 -13 Cholesterol-sulfate - 465.163 96.7 -220 -10 -94 -31 Citraconic-acid - 128.959 85 -5 -10 -16 -11 Deoxycholic-Acid - 391.225 345.1 -150 -10 -48 -19 Deoxyribose-5-phosphate - 212.933 79 -115 -10 -58 -9 D-erythrose-4-phosphate - 198.852 97 -50 -10 -16 -3 Fructose-1-6-bisphosphate - 338.925 78.8 -55 -10 -92 -9 Fructose-6-phosphate - 259.089 78.7 -65 -10 -84 -11 Glyceraldehyde-3-phosphate - 168.879 78.9 -5 -10 -40 -15 Guanidoacetate - 116 74.3 -25 -10 -16 -11 Glucose - 179.037 32 -45 -10 -26 -15 Glucose-6-phosphate - 258.988 78.9 -75 -10 -80 -9 Glyceraldehyde - 89 59 -25 -10 -10 -5 Glutathione-oxidized-GSSG- - 611.072 306.1 -85 -10 -36 -17 Homocysteate - 181.944 79.8 -70 -10 -38 -13 Hydroxyisocaproate - 131.011 84.9 -65 -10 -22 -9 Hypoxanthine - 134.971 91.8 -5 -10 -24 -11 Inosine - 267.022 135.1 -40 -10 -36 -21 Isocitrate - 190.913 72.9 -35 -10 -36 -35 Kynurenic-acid - 187.975 144 -105 -10 -24 -15 Kynurenine - 207.012 190 -50 -10 -12 -27 Lactate - 88.83 42.94 -34 -10 -17 -11 Malonate - 102.945 59 -15 -10 -14 -15 Malonyl-coA - 852.062 78.9 -135 -10 -128 -9 Mevalonate - 147.187 59.1 -40 -10 -20 -9 N-Acetyl-L-Alanine - 130.005 88 -30 -10 -16 -15 N-carbomyl-aspartate - 174.999 131.8 -45 -10 -18 -7 Niacinamide - 120.712 42.2 -30 -10 -70 -9 Oxaloacetate - 130.974 86.9 -40 -10 -16 -13 p-aminobenzoate-p-AB - 135.974 92.2 -80 -10 -16 -11 Phenyllactic - 165.129 147.1 -40 -10 -18 -11 Phenylpyruvate - 163.123 91.1 -30 -10 -16 -1 Pyroglutamic-acid - 127.947 82.2 -40 -10 -22 -11 Pyruvate - 87 43 -25 -10 -16 -11 Quercetin - 300.924 151 -80 -10 -34 -25 Riboflavin-5-MonoPhosphate - 454.988 96.8 -90 -10 -46 -15 S-adenosyl-L-homocysteine - 383.063 133.9 -40 -10 -40 -21 Succinate - 116.72 72.98 -24 -10 -17 -10 Taurine - 124 80 -50 -10 -22 -55 Taurodeoxycholate - 497.727 79.8 -280 -10 -108 -25 Thymidine - 241.037 42.1 -80 -10 -60 -11 Thiamine-Pyrophosphate - 423.946 78.9 -50 -10 -80 -9 Tropisetron - 283.094 182.9 -135 -10 -44 -29 Uridine-5-diphosphate - 402.972 79 -100 -10 -30 -15 Uracil - 111.05 42.1 -35 -10 -24 -11 Ureidopropionic-acid - 130.996 87.9 -40 -10 -14 -11 Uridine - 242.949 42.1 -75 -10 -44 -9 Xanthurenate - 203.939 159.8 -50 -10 -22 -19 Xanthine - 150.961 107.9 -20 -10 -24 -5 Xanthosine - 282.932 150.9 -75 -10 -28 -15 METABOLITES_END #END