#METABOLOMICS WORKBENCH efep20_20191207_063422 DATATRACK_ID:1865 STUDY_ID:ST001364 ANALYSIS_ID:AN002270 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 Atlantis HILIC 100Ã… (100 x 2.1mm, 3um) #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 POSITIVE MS:MS_COMMENTS Interface: Turboionspray, positive 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 Glycine 0.6641831 0.5823931 1.2106617 0.9025589 1.5920184 1.0904165 1.1692121 1.6381223 0.6308562 0.8260433 1.7375804 0.7042194 0.6814035 0.6332008 0.7727448 0.5794820 1.1678283 1.6124281 1.1343096 0.7655554 0.9525287 0.8253839 1.2861586 0.5581865 0.6274818 0.4628444 1.1154824 0.9035295 0.8830181 1.0904958 0.9473865 2.1236158 0.9221450 0.8175267 0.8128674 0.6357194 0.7937877 1.0216081 0.9692261 0.9331046 0.6881318 0.7323945 0.5345380 1.1282173 Alanine 1.7360074 1.5325778 1.3558606 0.6778450 1.4987369 1.4323758 0.8821346 1.2836593 1.2464781 1.3750416 0.9842472 0.8999998 1.1242248 0.8429006 0.5860075 0.9042016 0.4564879 1.4082533 0.7840911 0.9047781 0.7766194 0.9096230 0.9396520 1.0166192 1.3274073 1.2718492 1.1990160 1.4981781 0.9596641 0.4615636 1.4065416 1.6312005 0.8684013 1.1782572 0.3032742 0.5391739 0.6177580 0.6628346 0.6946242 0.7528290 0.9677075 1.0259390 0.4017568 0.5456400 Serine 0.9829767 1.0444886 1.7308137 1.0926756 1.4756829 1.4746297 2.5033116 1.5758280 1.3385214 0.8848087 1.6991237 0.7968586 0.9192123 0.7355677 0.7708518 0.5162596 0.9812571 1.4750102 1.3296300 0.8938499 0.6552542 0.7598502 1.4725655 1.2106947 1.0990299 0.9556347 1.7990258 1.3710048 0.9542026 0.8436883 1.1885704 0.9184323 0.5632652 1.1449915 0.5209699 0.6202222 0.6817494 0.7831688 0.9006959 0.7908329 1.4333824 1.2041231 0.5773901 1.0574945 Proline 0.7597914 0.8491804 1.6462950 0.6463434 1.2660828 1.0368600 1.5488434 1.9455101 0.2975706 0.7245077 2.0106284 0.3755476 0.5053424 0.4443746 0.6915176 1.0376806 1.0670454 2.2580843 0.4498044 0.8171973 1.1038683 0.8918080 1.6111794 0.8486903 0.7378483 0.8840724 1.5197147 1.1926380 0.8397884 1.1216207 1.1155445 2.7311858 1.0329448 0.9254012 0.8811172 1.5605294 0.5184425 1.2733069 1.1600215 1.2800334 1.0039367 0.6423728 0.4748521 0.6740115 Valine 2.1123335 1.7316887 0.6393724 0.5542947 0.7366801 1.2005641 0.3952106 0.4788397 0.7964143 0.5883920 0.3540782 0.8398212 0.4394334 0.9349184 1.0544933 1.9007148 0.6241232 1.7163274 0.8223594 2.0754078 1.3716302 0.9910592 1.3018425 1.6951284 1.3834101 2.0828436 1.9756209 1.9672531 1.4232912 1.0796074 1.6765127 1.9605937 1.0303671 1.6503612 0.9260828 0.7669943 1.0938641 1.0445790 1.5308892 0.9143743 1.4912305 1.3014527 0.6856599 0.9976423 Threonine 1.4949002 1.7555501 0.6590926 2.0716696 1.4338568 1.3959911 1.1881970 0.9798629 1.3904009 1.6021249 0.8731791 1.2200641 0.9156117 0.5758664 0.8803781 1.2022605 0.7276234 1.8626756 0.6528311 1.2333679 1.0436309 1.0576120 1.0775138 1.3481587 1.0210251 1.5961182 1.3193239 1.2711617 0.7961868 0.6404125 1.2366547 4.0161861 0.8727233 1.2301760 0.3628089 0.5585195 0.7979847 0.5941755 0.6607964 0.8690401 1.0391445 1.2550014 0.4274285 0.6613131 Cysteine 1.4171689 1.4734435 0.4551778 1.0497922 1.2607651 1.7873594 0.5158760 1.4091313 0.6174308 0.6375454 0.3195509 0.9146241 0.3606892 0.4385774 2.2195738 0.8041446 0.8081371 1.6233584 0.7402441 0.5400555 1.1880371 1.0166110 1.4403393 1.1333957 1.4225637 1.1575495 1.8072541 2.3504256 0.8123084 1.4974797 1.1474504 5.1495362 1.1869762 1.4543885 1.1801322 0.6565658 0.8575633 1.1657767 1.1814828 0.5451285 1.0520187 1.3806928 0.7102909 1.2315303 Isoleucine 1.9347372 1.8855000 0.2591790 0.2813910 0.2825000 0.9665433 0.1832941 0.2133866 0.2245106 0.2880937 0.1094119 0.3209901 0.1222943 0.3152498 0.5426614 0.7960547 0.2885958 27.5568587 0.3221111 0.6349825 0.6836622 0.5193573 0.9563821 0.9102703 1.1119867 1.2389915 1.0675647 1.2870446 0.9094947 0.4542326 0.9166369 1.8187265 0.4452643 0.9842242 0.4575916 0.3047193 0.4538740 0.5436721 14.3537449 0.4807911 0.9398374 0.6420502 0.2819753 0.3427764 Leucine 3.4956055 3.8313687 0.6042936 0.5315849 0.7971574 2.3686344 0.4801190 0.5805934 0.6388995 0.6258188 0.3916192 0.8041608 0.4167535 1.0806130 0.9512575 1.2971912 0.6327917 7.0530587 0.7137978 1.6132367 1.1755929 1.0071634 1.6158235 1.4044528 1.8465434 2.7358655 2.0502208 2.1734096 1.3793860 0.9310218 1.7042178 2.8023550 0.8533214 1.8008842 0.9644339 0.6029584 0.8491023 1.0639249 3.4995823 0.9118971 1.2643158 1.2309110 0.6146511 0.8166373 Aspartate 0.8033782 1.5090718 0.5828385 1.1247875 0.3782220 1.2458220 0.5563496 0.5606232 0.9637705 1.2966208 3.5855534 1.2097068 3.1143890 0.3790958 0.2218817 0.8057461 0.6348506 0.5702223 1.0014629 0.7053994 1.1385907 1.2427008 1.2603703 0.6349976 4.0363960 1.2379109 0.7896001 1.2242562 0.9211091 0.7394680 1.3544014 1.0933233 0.5324741 1.5703126 1.5416392 1.3352815 0.6363646 0.7410479 1.1064516 0.5355146 2.1602296 2.9571548 0.5572942 1.0069699 Lysine 1.4092918 1.3228760 1.0158993 0.9562599 1.0543933 1.0430020 1.0040040 0.9302338 1.0775189 0.9437058 1.2913764 0.9849015 0.8965048 0.6280120 0.9589777 1.2414561 0.5831105 1.1212727 1.0238445 1.1579785 0.6578803 1.3179493 0.9279302 1.3164130 1.0943306 1.2765861 1.2915303 1.0675323 0.8094176 0.7334466 1.2189110 0.9667638 1.1985140 1.1538612 0.5772056 0.8326301 0.7349252 1.0306172 0.6600314 0.7631275 1.1219521 1.2713234 0.9338523 0.8076913 Glutamine 1.6805383 1.4099875 1.0988830 0.9588197 1.1173820 1.1242971 1.0285378 0.9553475 1.1881901 0.8857632 1.3533260 1.0250534 0.9363447 0.5949191 0.9370086 1.3543589 0.5048161 1.2102907 1.0230470 1.1610692 0.6162269 1.4179987 0.9467839 1.5037126 1.0690592 1.3772250 1.3962226 1.0654388 0.7463732 0.6974623 1.1997552 0.9845143 1.2401106 1.1187006 0.5142284 0.8424090 0.6924122 1.0571650 0.5847169 0.7019804 1.2655844 1.3675553 0.9420521 0.7772477 Glutamate 0.9181046 1.3132615 1.0344404 1.0353846 0.6127128 1.1598309 0.7641479 1.1635371 1.1630950 0.8441427 0.8880450 0.9804132 0.9247058 0.3565945 1.2494421 1.2433774 0.6875534 0.5483524 0.8009520 1.2111349 0.9736383 1.1711957 1.0969361 1.2429818 1.1466585 1.2780877 1.0356874 0.9408710 1.1120061 0.9453898 1.0132074 0.7746941 0.8503789 1.2401151 0.7630199 0.9692949 0.9255649 1.0497658 0.9798368 0.7130226 1.1734304 1.3267662 0.9461439 1.0619211 Methionine 2.4274027 3.2262762 1.8216958 1.0292181 1.4057665 3.4103954 1.4545528 2.1781127 1.3653880 1.2825804 1.9221941 0.9534446 1.3992457 0.2346128 1.1631207 0.8055846 0.5629987 1.3292509 0.5940519 0.8420281 0.7848304 0.9520726 1.1443803 1.3375409 0.9379682 1.4055277 1.8044084 1.7407838 1.0326871 0.7480933 1.3019836 4.4867341 0.7319547 1.4353739 0.3945977 0.5308765 0.6088743 0.7465309 0.6087634 0.3255302 1.1619543 1.2150048 0.4225705 0.6734138 Histidine 2.00349232 4.26855210 0.30021894 3.26275605 0.31555290 3.07521864 0.14474611 2.78639003 0.32433578 0.16350445 0.35595205 0.21178070 0.24004133 0.07581208 4.80385827 0.28075395 0.15791340 0.46864053 0.11354130 0.29345055 0.15353908 0.35921987 0.19794550 0.29950550 0.29787696 0.42162902 0.34856668 0.49194585 0.19394077 0.14921215 0.33002045 0.69331447 0.27117294 0.46984354 0.10776894 0.10100857 0.11739731 0.15023463 0.12620485 0.12907904 0.20100898 0.23076200 0.14283097 0.23924642 Phenylalanine 2.8592468 2.6741452 1.0113700 1.0059851 1.7872389 2.2723069 0.8832541 0.8975679 0.7555148 1.1815103 0.7231945 0.8638330 0.8667989 0.7095214 1.3457441 1.3110177 0.7367359 1.6604851 0.7028064 1.1144490 0.7652091 1.2150164 1.2018372 1.3658810 1.4673872 1.6644428 1.8549432 1.7710441 1.0344729 0.9820531 1.6160664 3.9975170 0.9848059 1.6269524 0.8408050 0.6391262 0.7254753 0.9699014 1.0028650 0.5808922 1.3758556 1.3965092 0.7640282 1.0757188 Arginine 2.1771066 2.3541640 1.0107385 0.6280254 0.7607025 2.3064388 0.5762104 0.7112269 1.0056556 0.7864484 0.5867483 0.7537934 0.4402240 0.3395746 0.5045858 1.2541152 0.9242302 2.0598466 0.7848201 1.3245193 1.0217420 1.7842514 1.2785591 2.2857892 1.6390691 1.7086429 2.6339969 1.1263117 0.7633929 0.9141958 1.1653795 1.9136759 1.1571792 1.7405064 0.7722905 0.8351888 0.4393420 1.0424548 0.6658226 0.6797267 1.3967683 1.1984865 0.8242906 0.8538427 Tyrosine 1.8767849 2.3149890 1.3371849 1.2490063 0.9623557 2.2779968 0.6327520 0.7348442 1.0033640 0.9987558 0.5624510 0.8721644 0.7519129 0.4208712 0.6032451 0.7661740 0.3854480 1.4451885 0.4577029 1.0646247 1.0944164 1.7037114 0.9849544 0.9207582 2.2676539 1.5885820 1.8692405 2.0966150 1.1505593 0.7900017 1.1799254 4.7680119 0.8479332 2.2397636 0.6054073 0.6704085 0.9228257 0.8337233 0.7946252 0.5263755 2.0382417 2.4619367 0.9328301 1.1057243 Tryptophan 2.7390155 2.2172860 0.2589922 0.8241359 1.2329643 2.1068430 0.6374050 0.5973593 0.6201375 0.9505355 0.3652405 0.7814561 0.5565908 0.3466688 0.5740657 1.0181548 0.8536514 2.4800452 0.5773341 1.3221801 1.4051344 1.7603385 1.4660728 1.4228207 3.0739643 1.7502366 1.7739753 2.6089578 1.3229756 1.2132391 1.6871866 3.8081251 0.9233358 2.0072645 0.9699436 0.7547096 0.9873812 1.0411868 0.9469209 0.5950497 1.8735895 2.3178133 1.1090740 1.4992308 Asparagine 1.3600734 0.9974689 1.0018425 1.2973844 1.2057484 1.3710590 1.4847662 0.9393784 1.0481681 1.1392147 1.4044905 0.9880457 1.1398218 0.5860228 1.3338275 0.7069942 0.8285186 1.1196549 0.8381745 0.9239346 0.6771712 0.8678771 0.6328249 0.7487035 0.9607105 0.7726103 0.8923978 1.0154897 0.9090062 0.7709291 1.0047895 2.7216510 0.8931270 1.1185503 0.5478794 0.7691038 0.6273676 0.6064479 0.6147272 0.4873293 0.7731814 0.9449334 1.1459439 0.6789635 1-methylhistamine 0.9346502 0.9967288 0.9921519 0.9364427 1.1106138 0.9063923 1.1095145 0.9550027 0.9515052 1.0506567 1.0723493 0.9915018 0.9585443 0.9909336 0.9848367 1.0198961 1.0424794 0.9860424 1.0429893 1.1605707 1.0323596 1.0431629 0.9314134 0.9157320 0.9293903 0.9899603 1.0134152 0.9512892 0.9317510 1.1057784 0.9164294 0.9548708 0.9645720 1.0884500 0.7419476 0.9487281 1.1115482 1.0372381 1.1594775 1.0138937 0.9680899 0.9893087 0.9387445 0.9970259 2-deoxyadenosine 0.3821040 0.8502876 1.7523501 1.1650321 0.9025543 0.9900612 1.7075599 1.0723618 1.9751351 1.7899941 2.3137724 0.3419911 2.6183371 0.9439502 0.7678661 0.7464343 3.5983936 2.6565243 2.5883777 2.8060992 3.7228998 0.8001041 1.4497690 1.9580312 0.3923030 1.9929109 0.7046670 0.7131799 0.7965495 1.6882662 0.5714989 1.1946356 0.6147026 0.3587244 1.1864112 1.1101039 1.6543033 2.2538689 3.2053034 3.9489412 4.1425288 1.9277443 1.9731078 2.0998540 2-deoxycytidine 0.2819526 0.4056462 0.9068110 0.1744320 0.3522175 2.6781567 0.1528695 0.2542014 0.2439179 0.7372509 0.6111934 0.3986117 0.3689826 0.5726787 0.1436466 1.7171058 0.4629858 0.7103616 1.0139987 3.1501200 0.9648672 2.0451802 2.7344769 2.5173824 3.2463994 4.5411241 2.3693756 2.8609153 1.3002792 0.9144012 1.6452426 1.4461508 0.8436100 3.6375409 0.7199083 0.3748761 0.9869717 1.3724203 1.1960924 0.8185002 2.6894570 1.8352219 1.0999474 0.6452390 5-HIAA 2.6552442 1.7384712 1.0774607 0.9232313 1.2942734 1.1465108 0.7489923 2.3243611 0.9473909 1.1562474 1.3065037 0.9708078 0.9728185 0.7626160 0.7070638 1.6847751 0.9370668 1.1034057 0.8245034 1.0459639 0.7615832 1.1176911 1.2848924 1.2094897 1.1022661 1.1373800 1.5219629 1.2543888 1.1386900 0.9814072 1.3506748 2.3423826 0.8232277 1.2508589 0.7592088 0.4059634 1.1569493 1.0778866 0.8813126 0.7032209 1.3042157 1.0777941 0.7529162 1.0502290 Adenosine 0.5573448 0.8623071 0.3503429 0.1869082 0.4474434 1.3122786 0.2735426 0.1120161 1.5366914 0.3095777 1.1546472 0.4544539 0.2823131 0.2678816 0.1268862 1.6474428 1.1754551 1.1187720 1.0037356 1.6166569 0.9241333 1.2080019 1.3281923 1.4333566 2.4087212 1.8478474 2.1258214 2.2237878 0.6594626 0.4606415 1.6418540 2.7929183 0.7976237 1.4246146 0.4498227 0.3711215 0.7835421 1.2056928 0.9420833 0.8171196 1.9161854 2.0142018 0.6104145 0.8689744 ADMA 2.0368073 1.7241608 1.4180038 0.9936597 2.1098259 0.9637883 0.6351408 0.7006465 0.8780100 0.6446514 0.9459697 0.6636255 1.0404478 0.3856898 0.5572919 1.0082239 0.4989564 1.4166095 0.7492001 0.8441890 0.5038318 1.6195957 1.5435043 1.5758776 2.1622039 1.5040961 1.3175221 2.1632902 0.8060718 0.7029388 2.0750518 6.8665840 0.8726612 1.6267013 0.6446869 0.6876588 0.6466244 1.2143662 0.6875743 0.5178370 1.6490535 1.5506974 0.6502616 1.1829426 α-keto-δ-NG-NG-dimethylguanidino-valeric-acid 1.8926070 0.2732481 1.0381591 0.3631300 1.3405070 0.4265868 0.4555169 0.9612715 0.2209333 0.8849007 0.3227679 0.4260229 0.5757471 0.2310228 0.2117163 0.5706773 0.3615976 0.8778519 0.2781131 0.3112960 1.9299959 0.4326131 0.6598400 0.5295512 5.4142325 0.8380336 2.0661396 0.9423237 0.4525717 1.7516220 1.5874644 16.4413392 0.6578423 0.4834374 2.2158844 0.7979534 0.8153247 1.1555075 0.6906672 1.7459930 0.8491515 2.2241345 0.7017909 2.4496618 Anserine 0.1463310 1.1239587 2.1533190 0.2315036 1.8920328 2.0193009 1.1488232 1.1949230 0.6236253 0.2827357 1.0176398 0.4735418 1.1127572 0.1461208 0.1613543 1.0644910 0.7054297 2.1729123 0.4033921 1.4638204 1.0321012 0.6717723 1.0339792 3.2975269 2.9770212 1.8323674 1.3916931 9.4893637 0.6544430 0.6909948 0.7759631 0.7757884 1.6583554 1.3666503 0.4879998 0.4347321 1.0852287 0.8156296 0.7051102 0.6122230 0.9698273 0.6831106 1.2606797 1.8324202 beta-Alanine 1.6191625 1.3495245 0.7033488 0.6190257 1.3491933 0.8341115 0.9105928 0.9973747 0.8406507 1.1099997 0.9991085 0.8866294 0.8221146 1.1067263 0.8880769 1.1772324 1.3198970 1.1065244 1.3621807 1.1258640 0.5496322 0.8572417 0.7355307 1.2061055 1.5702158 0.6962315 1.0126345 1.0115209 0.7584494 0.8182337 1.2607002 1.1163092 1.0208017 1.0293849 0.7997558 0.9130306 0.7666728 0.4645137 0.9776406 0.9456743 1.3850883 0.8113771 0.7901940 0.5721587 Betaine 0.5740856 0.7050325 1.0330660 1.0741655 0.9945073 0.9945341 1.0985354 0.9681979 0.9395612 1.1659251 0.9913505 0.8989329 1.1131153 0.9439325 1.2254046 0.8899482 1.1041381 1.0330258 1.0020479 1.1319960 1.1498461 0.9367073 0.9129058 0.7335663 0.8283174 0.9613318 0.7476393 0.8483343 0.9990657 1.1495208 0.7216638 0.7520869 0.9963586 0.8874571 1.1080579 1.1221256 1.0740318 1.1018316 1.1417301 1.0807520 0.9563452 1.0507887 1.1697344 1.0824735 Butyrlcarnitine 1.3236740 1.4290795 1.1269374 0.9324512 1.1985097 1.1808908 0.9632632 0.9956367 1.1295949 1.0435939 0.9492907 0.8996084 1.0685737 1.0495467 1.0987877 0.9868393 0.8702372 1.0514127 0.8788859 0.9654397 0.6488003 1.0007093 1.0279152 1.1914357 0.9577240 1.1145303 0.9941606 1.0433918 0.9453104 0.7524071 1.0558641 1.1152050 1.0192652 0.9423609 0.7409861 0.6460208 0.8098495 0.9957052 0.8143604 0.8415883 0.9439128 0.9040268 0.6709186 0.7400888 Carnosine 0.9419032 1.0913652 1.4346615 0.9794141 1.2933063 0.9691475 0.8547158 0.4889497 0.4112388 0.7238120 0.4873897 0.3478604 0.5509944 0.1681427 0.1533308 1.3868799 2.1145253 4.3408239 0.2541459 1.1341319 3.0002387 1.0157392 0.8111790 0.9832089 1.6910088 1.6464745 0.6972055 1.8073425 0.6039949 1.5892477 1.2610283 6.5948025 0.6654532 1.9071027 0.4525717 0.6975009 0.6076608 0.7794494 2.3235452 0.5991313 0.6466259 2.1523213 0.4279519 1.7247190 Choline 1.4334607 1.6348101 0.2814418 0.9231017 0.2215340 0.5335372 0.2154693 0.4491901 0.7070532 0.2242665 0.3683021 0.3142183 0.2719232 0.4152381 5.7465820 0.7910036 0.6711137 1.7479392 0.8043581 0.6970688 0.8885617 1.4149238 1.0250835 1.1745585 2.3009931 2.2807947 1.4489763 1.5341879 1.0532119 1.0124301 1.5323812 1.2920446 1.3372821 1.3766152 0.7004001 0.5204674 0.7397646 1.0772807 0.9953870 0.5998657 1.0075205 1.0574484 0.6030372 1.1302978 Citrulline 0.7571870 0.5492498 0.4896493 0.6914591 0.3838823 0.3037367 0.4872094 1.2882404 0.4099955 0.8409086 0.9870785 0.2724562 0.3190377 0.2353141 0.3121400 0.6862927 1.3034057 1.5732521 1.4308068 0.8704687 0.9960329 2.9527859 0.8021629 8.7555100 2.6834905 1.8015546 1.1264332 1.9389595 0.5355111 1.0686386 0.2992554 1.5093026 1.2942453 2.3557116 1.5461809 0.9015360 0.7593887 1.6024733 0.5724066 0.6148276 1.1820696 0.9506581 2.3015952 0.7991802 Creatine 1.0626880 0.7911668 1.1065295 1.0293161 1.0013280 0.9527732 1.1891656 1.1313599 1.1255729 1.0427713 0.9935445 1.1719976 1.0827004 1.0760109 1.2683141 0.9624282 1.0831256 1.1648558 1.0759742 1.0494649 1.0834579 1.2676428 1.0493113 0.9278012 0.9319813 0.9308301 1.1156499 0.9054364 1.0878407 1.1305708 0.8058952 0.9122923 0.9631389 0.7772823 1.1367705 1.4732243 1.2505089 0.9538032 1.2117077 0.8766516 0.9280057 0.8613221 1.2244658 0.8413314 Cystamine 1.45494169 0.14248730 0.55272910 0.23757849 0.95586533 0.14986442 0.19430855 0.41455008 0.07258000 0.48727828 0.31194494 0.23207213 0.61455764 0.07768349 0.66024301 0.45298710 0.46560749 0.90346809 0.51281328 0.78711926 0.41755790 0.82811009 0.58690762 0.81447833 3.02537688 2.38841602 3.32313358 2.57003979 0.79009522 0.76201781 2.13604766 3.42712402 0.64149716 1.70201375 1.21294427 3.00765806 2.49917078 0.78817793 0.65559405 0.60887586 1.42272678 2.14412374 1.13938400 1.56264445 Cysteamine 0.83281795 0.49879557 0.38535419 0.06292086 0.80060844 0.54773749 0.08152565 8.31268137 0.65725619 0.47115727 0.63314960 0.31862845 0.21014160 0.56148755 0.03001054 0.62253948 0.62007221 1.12733741 1.00747906 0.71773586 1.99667480 2.86290245 0.65566100 1.71744737 3.31745678 5.30256875 1.18141838 2.51953654 0.56418385 1.85028540 0.87734000 2.37879152 0.83315710 1.35421805 0.70585745 0.77584898 1.15545522 0.53528692 1.13671029 0.40768041 0.88968591 3.07657662 1.59550919 0.48135901 Cytidine 0.59699310 0.15454286 0.59829764 0.14568715 0.42542236 1.21596210 0.10465527 0.08355147 0.09399784 0.68203319 0.26316073 0.17450793 0.10576454 0.60170861 0.23889756 2.66441373 0.27779137 0.26217193 0.78764248 3.66233392 1.12899487 1.57936262 1.77406540 3.78846684 2.95534661 5.09288360 3.51875330 2.99308875 1.64254651 0.81002169 2.05850324 0.78270751 0.80560540 3.01805892 0.62040847 0.12403864 1.03314184 0.99354789 0.94731556 0.43067896 2.39051247 1.70480928 0.86276301 0.94902023 Cytosine 0.63399076 0.12542817 0.55632350 0.20690002 0.37004189 1.15120524 0.11280610 0.09943925 0.13360080 0.64683536 0.27542979 0.22392168 0.14467219 0.58362670 0.24450490 2.42146013 0.35004542 0.34960965 0.79944019 3.30844613 1.07064062 1.64039643 1.73654996 3.27706045 2.85802933 4.95768783 3.09033999 2.50852549 1.55947463 0.79021627 2.03121524 0.69555688 0.84297878 3.08291055 0.63068444 0.15301595 1.03194515 0.97014137 1.00224159 0.44876063 2.21527762 1.65049224 0.92288021 0.85516431 Histamine 0.8671318 3.7210819 0.5366464 0.4219021 0.8370726 0.9911617 0.3947937 1.2528600 0.5093321 0.5451305 0.6702497 0.3954126 0.5451731 0.6054936 0.5213586 0.5798464 0.9549766 0.7368133 0.5490779 0.5695408 0.5371991 0.7700470 0.7068925 0.7516908 1.1030713 0.4705785 0.5568663 0.3803590 0.4455382 0.4385605 0.9379106 0.5971857 0.4647147 0.3885390 0.3824392 0.5219353 0.4424340 0.4512317 0.7614146 0.6929921 0.5424124 0.4461329 1.5138512 0.2485049 Ornithine 2.0918766 2.2491712 0.5436808 0.8790689 0.6657794 1.1099393 0.4011590 0.4053167 0.6053605 0.5304141 0.3489283 0.6259838 0.3321543 0.2456460 0.7950332 0.7936927 0.5190638 1.3243119 0.5290777 0.7741380 1.5773431 3.0120116 1.4906756 1.4600502 3.3228691 2.4980696 2.6846012 1.7398642 0.7576833 1.5381522 1.2770052 1.6392899 0.9212827 2.0596483 2.2790757 0.7984213 0.5611336 1.0366534 0.6712245 1.3819356 2.1804678 2.3272590 1.0503599 1.4357211 Serotonin 0.7999272 0.5746468 0.4959809 0.7779759 0.4524277 0.3543441 0.5970706 1.2429016 0.5067832 0.7104189 1.0100556 0.3515067 0.3470924 0.3126363 0.4214293 0.7880281 1.4216546 1.5304085 1.5272006 0.9447356 1.4681116 2.9298693 0.9643013 7.5332503 2.6856645 1.9956023 1.3235400 2.1412138 0.7291771 1.0311733 0.4552006 1.7093938 1.4752376 2.1800073 1.6834813 1.0974969 0.8320851 1.7896367 0.6780271 0.7449354 1.2028462 1.1505045 2.4280705 0.8206180 Spermine 2.1760621 1.8944174 1.3282735 1.0442483 1.6775293 1.1867756 0.5297104 0.7725327 0.8962008 0.6519439 0.7934984 0.6741572 0.9475168 0.4350648 0.5531867 1.1967719 0.4243726 1.3145846 0.6301581 0.7482905 0.5204335 1.5357995 1.6156671 1.4545020 2.0794181 1.6751510 1.3422730 2.0557070 0.9703901 0.6461578 2.0386804 7.3832281 0.9327410 1.4389941 0.6104402 0.7846951 0.6276215 1.0584868 0.6363066 0.6524270 1.5369584 1.7175999 0.6509362 1.2950126 Thyroxine 1.1144466 1.2901895 0.7262898 0.3086082 0.8164472 1.3585231 0.5152986 0.4116830 0.3925034 0.9703644 0.6516951 0.8556670 0.5991148 0.6233992 0.1960689 1.7720685 2.3706238 2.9258663 0.7392986 1.4018596 0.9806604 0.8610421 1.5805576 1.3967399 1.7453083 1.6894015 3.0817111 2.2918312 1.0041053 1.1655399 1.5167026 3.7921930 1.0775139 1.9946696 1.5268564 0.9579448 1.2092431 2.5400293 0.9399886 1.2129322 0.9489441 0.4764069 0.9793097 1.0121953 trans-4-hydroxyproline 1.1494905 0.8299503 1.1892959 1.1162266 1.0792974 1.1177213 1.0857586 1.2013730 1.1653530 0.9624946 0.9335323 1.1142596 1.2139230 1.0737373 1.3063609 1.0485823 1.0645654 1.1510046 1.1373216 1.0868888 1.1384180 1.2029912 1.0317572 0.9398685 1.0997062 0.9605761 1.0561906 0.8996673 1.1656956 1.1325322 0.7866541 0.9271926 0.9300574 0.9468052 1.2355619 1.4752588 1.1334376 1.0133486 1.1132692 1.0116879 1.0599896 0.9002244 1.2506711 0.8351074 Trimethylamine-N-oxide 0.78294711 0.40187974 0.60904723 0.04477446 0.66230964 0.21858848 0.14331614 0.18650027 0.85627058 0.20622667 0.37651646 0.20474848 0.44194054 0.20877499 0.16130476 0.80861911 0.48900972 3.43901376 0.81608402 0.44101322 0.67158015 3.11799403 0.25220733 0.81499755 0.36226439 1.00552702 3.72091510 2.11179668 1.13976542 4.14110651 0.12615226 1.46480514 2.52518284 1.12476600 1.57180650 0.69734443 2.61384651 0.88893764 0.59431665 0.35093709 2.27519812 1.00565186 1.26419054 0.68544910 β-aminoisobutyric-acid 0.5527417 2.3011739 1.1996894 1.0205377 0.5933744 2.8408802 0.7843246 1.0026793 1.7349740 0.8396897 0.5790652 0.7416501 0.5394605 1.8470948 0.9004878 0.6755948 0.1251791 0.8459281 0.4080860 0.6829783 0.6295391 1.3801600 0.5917969 2.5685592 1.9888305 1.7298366 0.9781138 1.6296059 0.6743641 0.3305091 0.9428886 1.3015477 2.3947664 2.4283932 0.4211116 0.5949175 1.1421687 0.8193180 1.1035126 0.9665321 1.0053682 0.7245384 0.6564796 0.8094828 Acetylcarnitine 1.6812161 1.6633585 0.9828493 0.9155120 1.1515679 1.3812683 0.9898982 0.7981900 1.3964149 0.9813105 1.1553502 1.1202227 1.2048965 0.8295205 0.5837558 1.2135188 0.6692188 1.2673829 0.9692922 0.9568391 0.6188149 1.2222018 1.0262730 1.5081464 1.4132314 1.2199471 1.4470973 1.2937348 0.9577507 0.6841290 1.6039206 1.1582572 0.8676197 1.2655902 0.7489727 0.6844643 0.8104732 0.8573396 0.6684138 0.7239242 1.0135519 1.0047867 0.7041140 0.8005587 Acetylcholine 3.5315990 2.3351217 0.9234217 0.8215865 0.9361126 1.4416606 0.5621728 0.8611212 1.7029113 0.9125002 1.2229468 1.4871292 1.4253207 0.7630309 1.3179400 0.9327883 0.3546224 1.0996060 0.5940409 0.5315476 0.3860584 1.7066146 1.3325371 2.9628106 1.1670584 1.4747579 1.5174362 1.4861059 1.1831962 0.6198270 1.6310742 1.0069328 1.2502312 1.0224120 0.3622054 0.6764055 0.7829299 0.8540340 0.4796868 0.6070681 1.4205841 1.1571725 0.6139793 0.5202819 Carnitine 1.1992465 1.1682863 1.0175989 0.9141147 0.9264845 1.0507714 0.9993812 0.8898325 1.0461396 1.0004539 1.0052505 1.1451464 1.0714913 0.9636375 0.3533210 1.0498005 0.7751756 0.9690215 0.9878783 0.8660874 0.7770229 1.1526137 0.9079354 1.1606523 1.0968284 1.0486996 1.1954202 1.0409423 1.0252988 1.0269776 1.2728084 1.0509157 0.8879312 0.9629609 0.7573248 0.9092926 0.7697748 0.8995727 0.7035936 0.7694578 1.0739727 1.0161160 0.9350279 0.8295150 L-Homoserine 1.6120316 1.6288358 0.7444171 1.7389612 1.4618301 1.3128070 1.1806962 0.9475970 1.4171316 1.7678058 1.0118689 1.1738707 1.0602835 0.6479522 0.9370565 0.9937155 0.8968954 1.7865974 0.6866478 1.2292187 0.8009325 1.0345391 1.1868527 1.4031244 1.2083737 1.4899214 1.1904463 1.1932554 0.7867070 0.5319801 1.2544237 3.6383601 0.8218475 1.4005371 0.4254777 0.4778240 0.7800497 0.5147302 0.7641581 0.7840735 1.1420858 0.9531399 0.4093971 0.5446894 N-acetylglutamine 1.2882830 1.8457088 0.8189648 0.5555165 1.9375473 0.7109818 1.6837777 1.1291851 1.0198963 0.8554621 1.9455092 0.5841883 0.4233050 0.4616345 2.0610287 0.9077878 0.4777145 1.8047063 2.1147484 1.0710314 0.7067200 1.6131986 1.1391191 1.2995975 1.5031384 1.4044760 1.8877000 1.4837843 0.3581091 0.4956505 1.4759229 3.8251500 1.0850971 1.5922273 0.2449949 0.7387278 0.4839055 1.0829740 0.6310415 0.6117979 1.9780246 2.1528386 0.6954177 0.3623930 NG-monomethyl-L-arginine 2.0682946 1.9042415 1.2298767 1.5415348 1.3833154 1.7316661 0.5277525 0.7559162 0.9544610 0.5279456 0.6700960 1.0067128 0.3867439 0.3545021 0.7868210 1.4558715 0.6321615 1.5846581 0.6821549 0.9743306 0.7864563 1.3740753 1.0524739 1.3910334 2.2451880 1.6981936 3.3609336 2.2013818 0.5173355 0.8833383 1.2027298 3.4503472 1.1515030 1.7026224 0.7374223 0.8505168 0.6962396 0.8425484 0.4903547 0.7068363 1.0557928 1.6722583 0.6289224 0.8471480 Purine 2.4985448 2.2295919 0.7241603 0.9016985 1.4743099 1.7622576 0.6956754 0.6685088 0.7605594 0.8799843 0.7011267 0.7683540 0.6650559 0.4505988 1.0286670 1.1618055 0.4672236 1.3954093 0.4760282 0.6567649 0.9628096 1.2778026 0.8781810 0.9669683 1.1903134 1.2900640 1.8634717 1.5529615 1.0393052 0.7927289 1.6571392 4.0170946 0.9308946 1.2848381 0.5025825 0.6324051 0.6123151 0.8416738 0.5573134 0.8186218 1.0490955 1.6382699 0.5070917 0.7107628 Pyridoxine 1.7863906 1.5727585 1.1190429 0.8972646 1.4313899 1.2861999 0.8870816 1.1278372 1.0947417 1.0573045 1.3410128 1.0251350 1.1392830 0.7626707 0.7385115 0.9880752 0.6977125 1.3596009 0.9490322 1.2175723 0.6216406 1.1570526 1.0751960 1.2969530 1.3026095 1.2943680 1.2009645 1.3280047 0.8160505 0.5733564 1.2791793 1.4437698 0.8754764 1.3508214 0.4446292 0.7730352 0.6483124 0.7642221 0.7232719 0.5694818 1.1540766 1.0719322 0.6684501 0.7993102 Aminoadipic-Acid 1.1161708 1.2855705 0.9265004 0.4895657 1.4591123 2.8910070 4.8770342 1.1248645 1.0672151 0.6494198 1.2587796 0.8783287 0.7276893 0.4280372 1.2060999 0.7077395 0.8613125 1.0555352 2.3284424 1.0937723 0.2817876 1.7908981 0.4447806 1.2607868 3.0849590 1.8582576 1.2126600 0.7906838 0.3385211 0.3510416 0.4264945 2.9959278 0.8695336 1.3941181 0.3394740 0.7522324 0.4815882 0.5532137 0.3886036 0.3369036 1.3645576 1.0512950 0.6116735 0.4898866 HomocysteineN 0.9348951 0.7599760 0.9156802 0.9217578 1.0465768 1.0836900 0.9833285 1.0590793 1.0263699 0.9735356 1.0055628 1.0227557 0.8993994 1.0528417 0.9763003 1.0161640 0.8994489 1.0007484 0.8890578 0.9703172 1.1501861 1.0413531 0.9712482 0.9420781 0.8806469 1.1622104 1.0063705 0.9079677 1.0112901 1.0082970 0.9384458 1.1388850 1.0104039 0.8194677 0.9652540 0.9387799 0.9707019 0.9023184 0.9462545 0.9364407 1.0996688 1.0342750 1.1294591 0.7847237 Acetoacetic-Acid 1.1970045 1.1580508 1.1909977 0.8602297 1.0378691 1.3534368 1.0986740 0.8642966 1.2603735 1.1028275 1.1745669 1.4957410 1.2278403 1.2345846 0.3695837 1.0607667 0.7470962 0.7998232 1.1063656 0.8430754 0.9002050 1.2081165 0.8108437 1.2430435 1.0331078 1.2050188 1.0966531 0.9877620 1.1339348 1.0600721 1.3186850 0.9664313 0.8922687 1.0038407 0.7793760 0.7536549 0.7638679 0.8060228 0.6889986 0.9737574 1.2961487 1.2368061 0.9373315 0.6014174 5-Aminolevulinic-Acid 1.6037614 1.8233877 1.3147657 0.8625550 1.1204831 1.4771686 0.8488102 1.1217248 1.2025468 0.9853648 1.1145112 1.1616968 1.3065327 0.7195395 1.1575409 1.0256938 0.7340347 1.3099821 1.0109523 1.1003333 0.5943619 1.1713544 0.9309147 1.5420996 0.9104697 1.1949566 1.0834984 1.0984053 0.7851086 0.6578331 1.2536197 1.1327213 0.9803043 1.0679492 0.5844024 0.8622798 0.6215957 0.9651878 0.6968275 0.6884615 1.1920893 0.8737538 0.8864978 0.8527695 α-keto-β-methylvaleric-acid 1.1441157 0.9313009 0.9193730 0.7155139 1.2916808 0.8308176 0.7229379 1.1721109 0.9374131 1.0791975 0.9657216 0.7468571 1.0123748 0.8652812 0.6695466 1.0618588 0.7332573 0.8730093 0.9480638 0.8217890 0.8340787 0.8282857 1.0977450 0.6591537 1.1898597 0.8511216 0.7437446 0.8224941 1.1524166 0.9568470 0.4761595 1.2413124 0.9860464 1.0217383 1.2408496 0.6620512 0.9899763 0.8896662 0.8968457 1.0298615 1.0777396 0.8438371 0.8872313 0.8065843 2-Methylbutyrylcarnitine 2.49442030 6.20237518 17.10020622 0.20955966 2.99324203 1.51374087 10.02852114 0.47650031 1.17432195 4.92466055 0.49334964 0.43729421 0.49617539 2.90351424 3.33986633 0.39507495 0.10308876 0.16147965 0.05759496 0.23313282 0.03266743 0.11371888 0.09893361 0.18330381 0.07676222 0.12416127 0.31500277 0.07986418 0.11019131 0.06804490 0.17325617 0.15362161 0.09045374 0.21283389 0.11703742 0.12216110 0.10997536 0.06455194 0.08884207 0.15751396 0.15040024 0.09985499 0.03641399 0.10775414 Propyl-l-carnitine 0.8655844 1.0137559 0.9551917 0.8730935 0.9393238 0.8296512 0.9013765 0.9105960 0.9023497 0.8188775 0.9789501 1.0325949 0.9550012 0.9286607 0.8806121 0.9766256 0.9590210 1.1550417 0.9644597 0.8681391 1.0338475 0.9393599 0.9361048 1.0308694 0.9960718 0.9452885 1.0518810 1.0921481 1.0650491 1.0212459 0.9768349 1.0742395 0.9157679 0.9511067 1.0761139 1.0464494 0.9606677 0.9537266 0.9986781 1.0212248 0.9912794 1.0121089 0.9338076 1.0194309 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) Glycine + 76.018 30 40 10 9 13 Alanine + 90.23 44.069 41 10 16 8 Serine + 106.074 88.094 46 10 15 10 Proline + 116.095 70.04 51 10 24 13 Valine + 118.076 72.03 61 10 16 15 Threonine + 120.099 74.055 44 10 15 8 Cysteine + 121.94 59.1 63 10 26 9 Isoleucine + 132.17 69.01 46 10 25 16 Leucine + 132.17 43 46 10 44 10 Aspartate + 134.14 73.97 85 10 19.5 12.5 Lysine + 147.14 84.007 51 10 25 12 Glutamine + 147.14 44 51 10 73 10 Glutamate + 148.15 84 54 10 23 10 Methionine + 150.088 61.072 44 10 33 10 Histidine + 156.072 110 49 10 21 12 Phenylalanine + 166.117 120.04 40 10 21 14 Arginine + 175.139 70.02 43 10 32 10 Tyrosine + 182.139 91.066 41 10 40 10 Tryptophan + 205.114 188.047 43 10 15 12 Asparagine + 133.15 74 56 10 22 10 1-methylhistamine + 126.002 85.1 41 10 27 10 2-deoxyadenosine + 252.068 57 46 10 57 16 2-deoxycytidine + 227.976 111.9 71 10 21 52 5-HIAA + 191.966 146 61 10 27 24 Adenosine + 268.002 136 26 10 29 18 ADMA + 203.069 70.3 41 10 41 12 α-keto-δ-NG-NG-dimethylguanidino-valeric-acid + 202.013 70.3 46 10 23 8 Anserine + 241.033 109.2 31 10 35 16 beta-Alanine + 90.092 72 51 10 11 10 Betaine + 118.013 58 66 10 43 16 Butyrlcarnitine + 232.076 85.1 51 10 29 4 Carnosine + 227.002 110 51 10 33 14 Choline + 104.808 59.8 111 10 31 12 Citrulline + 176.062 113.1 36 10 27 8 Creatine + 131.928 62.8 66 10 29 10 Cystamine + 152.907 65.1 51 10 33 10 Cysteamine + 78.858 61 16 10 29 8 Cytidine + 243.977 112.1 71 10 29 28 Cytosine + 112.004 95 101 10 23 10 Histamine + 112.921 68.1 36 10 45 8 Ornithine + 132.92 70.1 46 10 25 8 Serotonin + 177.086 159.9 1 10 19 16 Spermine + 202.977 70.1 56 10 37 10 Thyroxine + 777.623 731.8 71 10 43 42 trans-4-hydroxyproline + 131.753 63.1 51 10 51 6 Trimethylamine-N-oxide + 75.87 58 96 10 27 8 β-aminoisobutyric-acid + 104.024 85.9 61 10 11 12 Acetylcarnitine + 204.066 85 46 10 31 16 Acetylcholine + 147.059 88.2 51 10 21 14 Carnitine + 162.106 60 41 10 23 8 L-Homoserine + 120.086 74 51 10 17 10 N-acetylglutamine + 189 130 46 10 19 12 NG-monomethyl-L-arginine + 189.036 70 56 10 35 14 Purine + 120.977 94.2 56 10 31 14 Pyridoxine + 169.988 151.9 36 10 21 18 Aminoadipic-Acid + 162.079 98.1 1 10 21 14 HomocysteineN + 136.946 118.9 101 10 25 14 Acetoacetic-Acid + 102.881 58 96 10 51 10 5-Aminolevulinic-Acid + 132.114 113.6 100 10 30 15 α-keto-β-methylvaleric-acid + 130.823 85 61 10 13 14 2-Methylbutyrylcarnitine + 246.833 85.1 6 10 31 14 Propyl-l-carnitine + 217.4 85.2 71 10 25 10 METABOLITES_END #END