#METABOLOMICS WORKBENCH zuo_MUSC_20230803_094635 DATATRACK_ID:4200 STUDY_ID:ST002809 ANALYSIS_ID:AN004566 PROJECT_ID:PR001756 VERSION 1 CREATED_ON August 7, 2023, 1:13 pm #PROJECT PR:PROJECT_TITLE Role of cilia in mitochondrial function PR:PROJECT_SUMMARY Autosomal dominant polycystic kidney disease (ADPKD), the most common PR:PROJECT_SUMMARY potentially lethal genetic disease in humans and the fourth leading cause of PR:PROJECT_SUMMARY kidney disease, exhibits features of both a ciliary and metabolic disorder. Our PR:PROJECT_SUMMARY previous research revealed that cells overexpressing Exoc5 with elongated cilia PR:PROJECT_SUMMARY demonstrate enhanced recovery from oxidative stress. To investigate the PR:PROJECT_SUMMARY connection between primary cilia and metabolism, we conducted an unbiased PR:PROJECT_SUMMARY metabolomics screen. Global metabolic profiling was performed on canine MDCK PR:PROJECT_SUMMARY cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5 PR:PROJECT_SUMMARY knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout PR:PROJECT_SUMMARY (KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation PR:PROJECT_SUMMARY (CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss. PR:PROJECT_SUMMARY Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental PR:PROJECT_SUMMARY group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and PR:PROJECT_SUMMARY control MDCK cells, as well as six independent replicates of murine Ift88 KO and PR:PROJECT_SUMMARY rescue cells. Cell pellets were obtained from the cultures, and we analyzed the PR:PROJECT_SUMMARY global metabolic profiles for all 36 cell pellets. The most significant findings PR:PROJECT_SUMMARY from the metabolomics screen indicated defects in tryptophan metabolism. This PR:PROJECT_SUMMARY discovery suggests a potential link between primary cilia function and PR:PROJECT_SUMMARY tryptophan-related metabolic pathways. Further exploration of these findings may PR:PROJECT_SUMMARY shed light on the underlying mechanisms and implications for ADPKD pathogenesis PR:PROJECT_SUMMARY and metabolic disturbances. PR:INSTITUTE Medical University of South Carolina PR:DEPARTMENT Medicine PR:LAST_NAME Lipschutz PR:FIRST_NAME Josh PR:ADDRESS 96 Jonathan Lucas St, Charleston, SC 29425 PR:EMAIL lipschut@musc.edu PR:PHONE 843-792-7659 #STUDY ST:STUDY_TITLE Role of cilia in mitochondrial function ST:STUDY_TYPE cultured cells ST:STUDY_SUMMARY Autosomal dominant polycystic kidney disease (ADPKD), the most common ST:STUDY_SUMMARY potentially lethal genetic disease in humans and the fourth leading cause of ST:STUDY_SUMMARY kidney disease, exhibits features of both a ciliary and metabolic disorder. Our ST:STUDY_SUMMARY previous research revealed that cells overexpressing Exoc5 with elongated cilia ST:STUDY_SUMMARY demonstrate enhanced recovery from oxidative stress. To investigate the ST:STUDY_SUMMARY connection between primary cilia and metabolism, we conducted an unbiased ST:STUDY_SUMMARY metabolomics screen. Global metabolic profiling was performed on canine MDCK ST:STUDY_SUMMARY cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5 ST:STUDY_SUMMARY knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout ST:STUDY_SUMMARY (KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation ST:STUDY_SUMMARY (CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss. ST:STUDY_SUMMARY Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental ST:STUDY_SUMMARY group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and ST:STUDY_SUMMARY control MDCK cells, as well as six independent replicates of murine Ift88 KO and ST:STUDY_SUMMARY rescue cells. Cell pellets were obtained from the cultures, and we analyzed the ST:STUDY_SUMMARY global metabolic profiles for all 36 cell pellets. The most significant findings ST:STUDY_SUMMARY from the metabolomics screen indicated defects in tryptophan metabolism. This ST:STUDY_SUMMARY discovery suggests a potential link between primary cilia function and ST:STUDY_SUMMARY tryptophan-related metabolic pathways. Further exploration of these findings may ST:STUDY_SUMMARY shed light on the underlying mechanisms and implications for ADPKD pathogenesis ST:STUDY_SUMMARY and metabolic disturbances. ST:INSTITUTE Medical University of South Carolina ST:DEPARTMENT Medicine ST:LAST_NAME Lipschutz ST:FIRST_NAME Josh ST:ADDRESS 96 Jonathan Lucas St, Charleston, SC 29425 ST:EMAIL lipschut@musc.edu ST:PHONE 8437927659 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mouse/canine 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 - MUSC-00277 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00278 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00279 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00280 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00281 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00282 Genotype:EXOC5_KO Description=Exoc5 ciliary targeting sequence point mutant MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00283 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00284 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00285 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00286 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00287 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00288 Genotype:EXOC5_KD Description=Exoc5 knockdown MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00289 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00290 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00291 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00292 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00293 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00294 Genotype:EXOC5_OE Description=Exoc5 overexpressing MDCK cells SUBJECT_SAMPLE_FACTORS - MUSC-00295 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00296 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00297 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00298 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00299 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00300 Genotype:WT Description=MDCK wild-type control cells SUBJECT_SAMPLE_FACTORS - MUSC-00301 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00302 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00303 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00304 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00305 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00306 Genotype:IFT88_KO Description=Intraflagellar transport protein 88 (Ift88) null mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00307 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00308 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00309 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00310 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00311 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells SUBJECT_SAMPLE_FACTORS - MUSC-00312 Genotype:IFT88_KO_WT Description=Ift88 rescue mouse cells #COLLECTION CO:COLLECTION_SUMMARY Six independent replicates of Exoc5 OE, KD, CTS-mut, and control MDCK cells were CO:COLLECTION_SUMMARY grown in cell culture in 15 cm dishes. The cells were then washed in PBS, CO:COLLECTION_SUMMARY scraped, and centrifuged to a pellet and snap frozen in liquid nitrogen. CO:COLLECTION_SUMMARY Similarly six independent replicates of murine Ift88 KO and rescue cells were CO:COLLECTION_SUMMARY grown in cell culture, washed with PBS, scraped, centrifuged to a pellet and CO:COLLECTION_SUMMARY snap frozen in liquid nitrogen. CO:SAMPLE_TYPE Cultured kidney cells #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were thawed on ice prior to extraction. Samples were prepared using the SP:SAMPLEPREP_SUMMARY automated MicroLab STAR® system from Hamilton Company. Several recovery SP:SAMPLEPREP_SUMMARY standards were added prior to the first step in the extraction process for QC SP:SAMPLEPREP_SUMMARY purposes. In order to dissociate small molecules bound to or trapped in SP:SAMPLEPREP_SUMMARY proteins, lysate was precipitated with methanol under vigorous shaking for 2 min SP:SAMPLEPREP_SUMMARY (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract SP:SAMPLEPREP_SUMMARY was divided into multiple fractions: two for analysis by two separate reverse SP:SAMPLEPREP_SUMMARY phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization SP:SAMPLEPREP_SUMMARY (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for SP:SAMPLEPREP_SUMMARY analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions SP:SAMPLEPREP_SUMMARY reserved for backup. Samples were dried under warm nitrogen to remove the SP:SAMPLEPREP_SUMMARY organic solvent. The sample extracts were stored sealed at -80oC if not analyzed SP:SAMPLEPREP_SUMMARY immediately. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:SOLVENT_A 0.1% formic acid and 0.05% PFPA in water, pH ~2.5 CH:SOLVENT_B 0.1% formic acid and 0.05% PFPA in methanol, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes. CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Proprietary analytical software for integration and peak picking (Metabolon). Normalized raw MS:MS_COMMENTS area counts for each sample are normalized by Bradford protein concentration. MS:MS_COMMENTS Each metabolite is then rescaled to set the median equal to 1. Lastly, missing MS:MS_COMMENTS values are imputed with the minimum. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized/scaled raw area counts MS_METABOLITE_DATA_START Samples MUSC-00277 MUSC-00278 MUSC-00279 MUSC-00280 MUSC-00281 MUSC-00282 MUSC-00283 MUSC-00284 MUSC-00285 MUSC-00286 MUSC-00287 MUSC-00288 MUSC-00289 MUSC-00290 MUSC-00291 MUSC-00292 MUSC-00293 MUSC-00294 MUSC-00295 MUSC-00296 MUSC-00297 MUSC-00298 MUSC-00299 MUSC-00300 MUSC-00301 MUSC-00302 MUSC-00303 MUSC-00304 MUSC-00305 MUSC-00306 MUSC-00307 MUSC-00308 MUSC-00309 MUSC-00310 MUSC-00311 MUSC-00312 Factors Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KO Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_KD Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:EXOC5_OE Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT Genotype:IFT88_KO_WT (N(1) + N(8))-acetylspermidine 5.2449 5.2646 4.2785 4.4147 4.4941 5.7822 0.4382 0.4382 0.4382 0.4382 0.4382 0.4382 1.6105 1.3419 0.7412 0.7723 0.8218 1.0788 0.9212 0.5732 0.4382 0.7034 0.6254 0.6269 1.4054 1.007 1.0417 0.5527 1.0996 0.8779 0.993 0.9336 0.9654 0.81 1.2851 1.4746 (R)-3-hydroxybutyrylcarnitine 4.7647 3.3147 4.4898 3.8718 3.457 5.4652 0.969 0.713 0.2717 0.531 0.5475 0.5428 1.9609 1.4885 1.031 0.4041 0.8718 1.0811 1.1077 0.2717 0.2845 0.7082 0.8301 0.2717 (S)-3-hydroxybutyrylcarnitine 1.8044 2.3015 2.1641 1.6268 1.7322 2.626 0.9359 0.7843 0.5031 0.7692 0.4745 0.4973 2.2681 2.0656 1.2081 1.2783 1.0641 1.4545 0.8627 0.5166 0.4895 0.5291 0.653 0.4864 0.6843 0.8194 0.828 0.7038 0.7858 0.6123 1.6519 1.3614 1.2866 1.2703 1.172 1.4057 1-methyl-4-imidazoleacetate 1.0891 1.1106 1.3187 1.382 1.1445 1.5678 0.7085 0.8108 0.8897 0.8041 0.55 0.4531 1.5648 0.9241 1.0641 0.8184 0.5175 1.0053 0.9087 1.0846 0.9947 1.0357 0.8377 1.2722 1.1945 0.9689 0.8441 0.8503 0.9792 1.0208 0.9315 1.1875 1.3409 0.9242 1.2967 1.1204 1-methyl-5-imidazoleacetate 3.8587 4.0051 4.7434 4.4904 3.9473 5.5577 1.2188 1.0777 0.6066 0.7179 0.7421 0.5892 1.5721 1.1441 0.9465 0.8481 0.9131 1.1541 1.0471 0.8509 0.7845 0.9529 0.7643 0.9482 1.2287 1.1578 1.1779 1.0443 1.2458 1.1278 0.8698 0.7749 0.8208 0.8477 0.8319 0.9557 1-methyl-5-imidazolelactate 2.9247 3.1121 3.0951 3.4036 3.4027 4.4834 1.1561 1.0358 0.5636 0.7457 0.6775 0.6593 1.6157 1.2856 0.9459 0.8827 0.841 1.143 1.2214 0.853 0.745 0.9642 0.8929 0.9312 1-methyladenine 1 1.3853 1.2594 1.7942 1.4033 1.7071 0.5483 0.5483 0.5898 0.7882 0.5483 0.5483 1.0192 1.4908 0.5483 0.8216 1.0588 0.7912 0.5483 0.8449 0.5483 0.6119 0.5483 0.9979 1-methyladenosine 1.3646 1.4706 1.5218 1.5087 1.4421 2.0125 0.6268 0.5575 0.436 0.5842 0.4506 0.4335 1.7181 1.5502 1.2399 1.068 1.031 1.2287 0.969 0.6841 0.7092 0.8096 0.7171 0.7457 1.1289 1.1128 1.0257 0.9743 1.1299 1.2165 0.8845 0.7618 0.8344 0.8347 0.9421 1.0669 1-methylhistidine 4.142 3.8837 4.1076 0.8862 0.1931 2.8801 0.3056 0.453 0.1931 0.1931 0.2132 0.1931 2.7194 2.5618 1.8773 1.1336 1.079 1.698 0.921 0.1931 0.428 0.6536 0.7588 0.6586 0.4342 0.6425 0.659 1.2647 1.1388 0.4342 1.9207 0.4342 1.2101 1.4146 0.8612 0.8107 1-methylnicotinamide 1.2873 1.187 1.001 0.8407 1.1249 1.0153 0.969 0.7747 0.8496 0.7802 0.999 1.1132 2-aminoadipate 5.8412 5.3151 2.7164 5.648 5.9162 7.4385 0.5336 0.517 0.7021 0.8866 0.3572 0.3495 1.5128 3.6453 0.995 2.4057 2.0958 1.1183 0.5537 1.005 0.8085 0.4833 0.4548 0.4208 2'-deoxyadenosine 0.8875 0.9132 1.0025 1.0054 0.9018 1.3312 2.4588 2.1378 1.6347 2.0948 2.2914 1.9936 1.7258 1.2626 0.9804 0.9191 0.9721 0.9975 0.8655 0.8055 1.0221 0.7526 0.6639 0.734 2'-deoxyadenosine 5'-monophosphate 1.7775 1.4681 1.7138 1.7143 1.5241 2.1306 1.2225 0.9225 1.026 1.0865 1.0142 0.8418 1.2123 1.3393 0.8519 0.8036 0.9139 0.9858 0.7579 0.7482 0.7491 0.6711 0.669 0.667 0.7946 0.7206 0.7711 1.133 0.8489 1.0356 1.502 1.3092 1.4267 1.3058 0.6136 0.9644 2'-deoxycytidine 0.9006 0.8921 1.0699 0.9998 1.0909 1.6554 1.8005 1.6708 0.8465 1.1744 1.1938 1.3071 1.4328 1.3659 1.0063 0.8184 0.7583 0.9148 0.5965 1.0002 0.967 0.7961 0.4264 0.6945 1.0748 0.9033 0.9732 1.0824 1.1283 1.1631 0.7367 0.6525 0.7613 0.6571 1.0268 1.0724 2-hydroxyglutarate 1.8066 1.7799 2.0189 1.6686 1.6594 2.3852 1.0099 1.2781 0.6402 0.9901 0.916 0.7091 1.5549 1.2386 1.3062 0.9244 1.2259 0.8588 0.9429 0.5501 0.7353 0.6124 0.7047 0.6901 1.2858 0.7865 0.9947 0.8093 0.9266 0.7463 1.1418 1.0053 0.9105 1.0908 1.2278 1.3178 2-methylbutyrylcarnitine (C5) 1.4987 1.6421 1.6434 1.758 1.5063 2.2143 0.4291 0.4865 0.4195 0.4018 0.3287 0.2785 2.2489 2.4377 1.5243 1.6549 1.366 1.5593 0.6042 0.634 0.549 0.5076 0.488 0.5588 0.4508 0.4317 0.5662 0.3817 0.2948 0.235 2.0328 1.9646 1.5592 1.4519 1.6113 1.4338 2'-O-methylcytidine 1.2724 0.8486 1.1337 1.4202 1.012 1.4928 0.6413 0.6091 0.4266 0.4266 0.4574 0.4266 1.5156 1.2394 1.043 1.209 0.8985 1.3892 1.1587 0.635 0.9706 0.988 0.8909 0.8981 1.3634 1.2011 1.0268 0.9732 1.041 1.443 0.9692 0.9413 0.8327 0.8295 1.0609 0.8552 2-oxoarginine* 0.3874 0.4867 0.2125 0.4309 0.451 0.5744 3.7495 4.5619 2.2355 1.5292 2.9661 2.4881 0.4515 0.6944 0.4728 0.3519 0.4808 0.5304 1.5723 1.6089 1.603 1.3449 1.3056 1.5183 1.1865 1.385 1 1.1948 1.3461 1.1303 0.9196 0.6987 0.7285 0.6089 0.8032 0.6089 3-amino-2-piperidone 0.9738 0.9153 1.0391 0.9589 1.0017 1.2527 1.0058 1.0775 0.8166 0.9158 0.9366 0.9903 1.0232 1.0945 0.7998 0.8018 0.8884 1.7228 1.0716 1.0812 1.1102 0.9983 0.9067 1.0796 0.9437 1.02 0.765 0.7495 0.8813 0.8624 1.097 0.98 1.1875 1.1246 1.2696 1.1612 3-aminoisobutyrate 6.2297 6.1093 5.8685 6.9856 6.5486 8.299 0.6488 0.7629 0.668 0.7085 0.406 0.5705 0.8221 1.3927 0.8839 1.0624 0.607 1.0159 1.5042 0.9264 0.9841 1.14 0.7094 1.0811 0.9952 1.0048 0.9951 1.4026 0.6734 1.7326 0.7305 1.0254 0.7467 0.6587 1.8111 2.0525 3-formylindole 0.9547 0.8794 0.845 0.8457 0.7633 1.2884 0.2412 0.2783 0.2107 0.2805 0.1525 0.286 1.6447 1.4935 1.2302 1.3337 1.1725 1.1916 1.259 1.0225 1.0687 0.9781 1.0219 1.235 0.6042 0.5705 0.6545 0.5978 0.7049 0.8774 1.5723 1.4228 1.4082 1.2739 1.3941 1.1226 3-hydroxyhexanoylcarnitine (1) 1.3862 0.7553 1.2044 1.0682 0.9476 1.1655 1.0754 0.7006 0.927 1 0.6751 0.723 1.5477 1.0029 1.1313 0.6751 0.8623 1.4342 0.6751 0.6751 0.6751 0.6751 0.9182 0.757 0.5465 0.8858 0.8286 0.6164 0.7627 0.8767 1.2322 1.1142 1.2565 1.3299 1.2059 1.7394 3-methoxytyrosine 1.0068 1.7996 1.0375 0.698 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.9932 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 0.2625 3-methylcytidine 0.9553 0.8677 0.8725 0.9902 0.9947 0.8364 1.0855 1.0053 1.2743 1.1148 1.3104 1.5157 3-methylhistidine 4.162 3.6474 2.9814 2.7326 1.0669 1.077 0.6183 0.9331 0.4725 0.6077 0.6977 0.6233 2.1257 2.0447 1.5828 1.3169 1.4699 1.7036 0.8183 0.1943 0.6924 0.6166 0.7911 0.8924 0.981 0.9031 1.0006 1.0572 1.2689 1.024 1.5056 0.8829 0.9433 1.0375 0.9151 0.9994 3-phosphoglycerate 0.0096 0.0165 0.0138 0.0099 0.0101 0.0188 1.4146 1.47 1.2169 1.2237 1.2027 1.1873 1.8468 1.2534 1.1149 1.0274 0.9726 1.1115 0.6851 0.9352 1.2443 0.8468 0.5403 0.8922 0.7388 0.239 0.3736 0.4721 0.2531 0.6646 1.7486 1.398 1.4095 1.2612 1.6442 1.8263 3-phosphoserine 1.2883 0.4681 0.9113 1.0114 0.5184 0.9886 1.1516 0.9538 1.0125 1.058 0.704 1.0292 3-ureidopropionate 2.623 2.7442 2.9505 2.7808 2.8019 3.5648 0.9738 0.9753 0.6454 0.6701 0.8382 0.6878 0.6907 0.5742 0.4582 0.5042 0.5123 0.6756 1.1557 1.2893 1.1379 1.2162 1.0247 1.2559 4-acetamidobutanoate 1.3972 1.4419 0.8316 1.1538 1.5006 2.088 1.1381 0.7256 0.8897 0.7547 1.2939 0.7742 0.9787 1.0032 0.9168 0.9968 0.9692 1.1026 0.9834 1.1801 1.0481 0.6914 0.7402 1.0449 1.1649 0.8107 0.9047 0.9377 0.897 0.954 1.0886 1.0968 1.0512 0.9239 1.046 1.3438 4-guanidinobutanoate 2.2621 2.1477 2.8346 2.5904 2.4379 3.3253 1.0166 1.137 0.5491 0.6354 0.8615 0.7881 0.7887 0.6197 0.445 0.3985 0.4554 0.4019 1.098 1.1242 0.9391 1.187 0.9834 1.1995 1.7629 1.7527 1.547 1.1393 1.6643 1.5766 0.8607 0.8076 0.6566 0.8409 0.7369 0.7446 4-hydroxyglutamate 3.7405 3.0099 3.7599 3.21 3.0737 4.3076 0.4181 0.3458 0.2717 0.384 0.1987 0.2406 1.8011 1.8299 1.2185 1.1054 1.0529 1.2912 0.9471 0.724 0.7218 0.8367 0.7449 0.7768 4-imidazoleacetate 3.8218 4.3339 4.7129 4.732 4.2732 5.5243 1.2846 1.0584 0.4699 0.5687 0.7009 0.8605 1.0946 1.5446 0.6286 0.8478 0.7269 1.5044 0.9416 0.8324 0.7241 0.9379 0.7316 1.2126 0.8607 0.7333 1.1496 0.735 0.8383 0.9133 1.208 1.5569 1 1.4664 1.7106 0.7333 5'- GMP 1.6455 1.4269 1.7839 1.4497 1.294 1.6561 0.984 0.9322 0.771 0.9032 0.8589 0.7967 1.5735 1.3675 1.0989 1.016 0.9337 1.1305 1.0713 0.7598 0.7741 0.8553 0.8705 0.9614 1.0405 1.1221 0.9984 1.0341 1.0693 1.0016 1.062 0.8333 0.8857 0.8454 0.8592 0.9309 5-(2-Hydroxyethyl)-4-methylthiazole 4.8618 3.9027 3.8856 3.1405 2.9367 4.3063 0.2221 0.2221 0.2866 0.249 0.2221 0.2221 0.2221 1.3303 0.2221 0.6697 0.4771 0.2221 0.2221 0.5414 0.4028 0.2221 0.2221 0.2221 5-(galactosylhydroxy)-L-lysine 0.8967 0.7598 0.9235 0.6865 0.686 1.0478 0.9046 1.3056 0.8139 0.9323 0.9431 1.1979 1.1939 1.1306 0.8752 0.916 1.0117 1.2219 1.2037 1.1577 1.1878 1.1657 0.9883 1.2243 1.0662 1.0435 0.9939 1.0061 1.1257 0.7877 0.8044 0.7085 0.7639 0.7981 1.0917 1.1627 5,6-dihydrothymine 2.4704 2.1519 2.92 2.4801 1.9632 2.9341 1.0755 1.1446 0.783 0.563 0.5316 0.7723 1.196 0.7596 0.8174 0.6728 0.5667 0.9475 1.4306 0.5655 0.7688 1.0234 0.9766 1.1374 5,6-dihydrouridine 0.9938 1.1062 0.8452 0.7902 0.8373 1.2351 0.7945 0.6612 0.5385 0.5385 0.5385 0.6415 1.7354 1.216 1.02 1.1312 1.0419 1.1672 1.2127 1.0062 0.9518 0.9369 0.862 1.3942 1.3024 1.0556 1 0.844 1.0697 1.3173 0.6159 0.5469 0.6193 0.5469 0.8742 1.0302 5-aminovalerate 1.5857 2.0311 1.9184 1.8671 1.774 0.2112 0.2112 0.2112 0.2112 0.2112 0.2112 0.2112 0.8685 0.5526 1 0.2112 0.5531 0.5308 1.3732 0.2263 0.2112 1.0878 0.2112 0.393 1.1133 1.0172 0.6444 0.9281 0.8374 1.0358 0.9828 1.1624 1.1828 0.6888 0.5042 1.152 5-hydroxylysine 1.3511 1.2 1.2277 1.2779 1.0916 1.3705 0.9497 1.1218 0.7566 1.0474 0.92 0.9718 0.8225 0.9783 0.7264 0.7467 0.8404 1.0152 1.0158 0.8247 0.9848 1.0164 0.8019 1.0321 1.108 1.0014 0.7436 0.8069 1.056 1.0331 1.0849 0.8449 0.9986 0.8206 0.7884 1.1479 5-methylcytidine 2.5188 2.0243 1.9802 2.0577 1.7614 2.4286 0.4029 0.578 0.4298 0.5623 0.3827 0.401 1.3576 1.3289 0.9078 1.1358 1.0867 1.3087 1.1626 0.8009 0.8223 0.9133 0.9046 0.8707 1.2459 1.1284 1.073 0.9579 1.0421 1.2267 1.0471 0.9488 0.8848 0.7981 0.7719 0.8386 5-methylcytosine 2.4692 2.1347 2.131 2.1293 1.8583 2.6286 0.459 0.459 0.459 0.459 0.459 0.459 0.8942 1.2884 0.9918 0.9616 0.7567 0.459 0.9117 1.0898 0.459 0.9943 0.9049 1 5-methylnorleucine 1.7806 1.94 1.6201 1.7017 1.9145 2.4939 0.9401 1.0042 0.674 0.818 0.9958 0.7614 1.6604 1.9632 1.0843 1.0884 0.9035 1.5823 0.8714 0.8944 0.9363 0.7513 0.6055 0.6748 5-methylthioadenosine (MTA) 2.5663 2.1153 2.4531 2.1857 1.9867 2.8295 0.9087 0.962 0.6872 0.7101 0.6044 0.7129 1.3029 1.416 0.9138 0.8971 1.1148 1.2009 1.1102 0.9058 0.9259 0.9121 0.8344 1.038 0.9951 0.9527 1.0606 0.7503 0.8726 0.8746 1.0403 0.9629 1.0464 1.0049 1.3469 1.4606 6-oxopiperidine-2-carboxylate 1.0878 1.2469 0.8671 1.1519 1 1.0833 1.3614 0.483 0.5224 0.4595 0.4595 0.9511 0.81 2.232 0.4595 0.9252 0.97 1.5849 1.1922 0.4595 0.4595 0.9161 0.4595 1.0409 7-methylguanine 2.9753 3.037 2.8585 3.554 3.4082 4.3933 0.4293 0.4348 0.3046 0.3081 0.3046 0.3499 1.1625 1.2882 0.7604 0.9212 0.7729 1.1175 1.1181 1 0.9867 0.798 0.7495 1.0234 1.5584 1.1757 1.3196 0.9958 1.1345 1.6127 1.0042 0.8581 0.9244 0.9304 0.8377 0.9063 acetylcarnitine (C2) 4.0518 2.6815 2.1303 1.8614 1.8809 2.5747 0.4327 0.3938 0.3669 0.5062 0.2438 0.23 1.1049 1.3485 0.8067 0.9865 0.9933 1.1731 1.2796 0.85 0.6174 1.0067 1.0843 0.98 0.9749 0.9741 1.0719 0.8013 0.9035 0.995 1.0931 1.0654 0.9709 1.005 1.4016 1.3349 adenine 1.0446 1.3619 1.308 1.1508 0.9982 1.3889 1.5766 1.609 0.4999 1.0018 0.9104 0.9681 1.6029 1.0996 0.9278 0.8592 1.127 1.4418 0.8644 0.5759 0.6091 0.7489 0.7712 0.6595 0.719 0.8116 0.9337 0.859 0.9985 0.9833 1.392 1.0015 1.2746 1.6415 1.3582 1.1393 adenosine 0.6085 0.7282 0.7079 0.7164 0.7316 0.7936 1.6949 2.1421 1.3073 1.6427 1.7264 1.6153 1.8887 1.3097 1.16 1.0815 0.915 1.1104 0.9584 0.9271 0.9384 0.7951 0.7575 1.0416 0.5788 0.6137 0.6608 0.6522 0.7851 0.5884 1.5876 1.2149 1.751 1.7339 1.7843 2.0299 alanine 1.7649 2.1644 2.6176 2.164 2.2067 2.8022 0.6844 0.7952 0.4965 0.5345 0.6183 0.5813 1.4129 1.2142 1.0172 0.8316 0.8417 1.1818 0.9828 0.8487 0.7562 1.0447 0.8203 1.0716 0.8852 0.9174 0.8738 0.9195 0.9679 0.8991 1.3815 1.0321 1.1359 1.0579 1.0807 1.1478 alanylleucine 2.1177 0.9739 1.6908 0.4643 1.1931 3.5599 0.7272 1.0822 0.6274 0.763 0.915 1.0958 1.1048 2.9864 0.4643 0.4643 0.4643 1.0261 0.6824 1.0359 0.7417 0.8609 0.4643 0.7914 1.1334 0.7087 1.2783 0.7034 0.8307 1.3134 0.6882 0.6882 0.8666 0.6882 2.5153 2.1217 AMP 1.5032 1.2257 1.3651 1.2971 1.1302 1.4202 1.0065 0.9077 0.8781 0.9608 0.9015 0.8135 1.4319 1.3557 1.0299 1.0267 0.9935 1.1179 0.8928 0.8996 0.8692 0.8502 0.8222 0.9188 0.813 1.0269 0.9731 0.967 0.94 0.8827 1.1455 1.0997 1.221 1.1703 0.8072 1.0278 anserine 11.3789 10.3398 12.9312 12.1264 10.3754 14.4546 1.0297 0.9404 0.7228 1.0488 0.8316 0.7235 1.4525 1.461 0.8111 1.0281 0.989 1.011 0.6931 0.6117 0.471 0.6608 0.4266 0.6518 arginine 0.9409 0.9573 0.8637 0.7179 0.7634 1.0052 1.2405 1.686 0.9312 1.2983 1.2077 1.2529 0.9453 0.8907 0.7378 0.8129 0.8415 0.9948 1.1881 1.1261 1.2662 1.2322 1.0895 1.3594 1.6864 1.5586 1.6251 1.2587 1.5228 1.6186 0.7413 0.3623 0.1835 0.3262 0.4125 0.3714 argininosuccinate 1.1744 0.9833 1.3829 0.7766 1.0226 1.6423 1.4256 1.7617 0.5565 0.7729 0.7705 0.672 1.8979 1.0992 1.0242 0.5233 0.6438 1.0261 1.1175 0.4786 0.5687 0.7098 0.9129 1.0167 1.1119 1.3808 1.2594 1.3256 1.6732 0.8881 1.1811 0.2948 0.2596 0.4828 0.3407 0.3238 asparagine 1.5631 1.3375 1.2139 1.135 1.068 1.3077 1.0469 1.2687 0.8479 0.9919 0.9439 0.9182 1.0096 1.0286 0.7369 0.8313 0.8497 0.8976 1.0081 0.87 0.9579 0.9343 0.9443 1.1108 1.3168 1.0107 1.0702 0.891 1.1828 1.45 0.9085 0.7541 0.7528 0.6775 0.9893 1.2444 aspartate 2.7613 2.3749 2.4122 2.2883 2.014 2.614 1.068 1.1384 0.8646 1.0188 0.876 0.7824 1.1887 1.1928 0.8179 0.8316 0.7587 0.8464 1.0713 0.8589 0.9045 0.947 0.9509 0.9812 0.9315 0.8889 0.896 0.784 0.9142 1.0792 1.2455 1.08 1.0388 0.9612 1.2121 1.3355 benzoylcarnitine* 2.2462 1.9539 2.0286 1.9082 1.8582 2.8149 1.0012 0.889 0.6331 0.804 0.4968 0.5871 1.3701 1.7417 0.8906 0.9988 1.0421 1.1809 1.234 0.9479 0.7443 0.9224 0.704 0.9074 1.1763 0.9999 1.1985 0.8159 1.0539 1.197 1.0001 0.916 0.9378 0.8069 0.8916 1.3068 beta-alanine 1.6265 1.6748 1.6092 1.7636 1.6038 2.2313 0.5224 0.5342 0.4205 0.4976 0.3403 0.3406 1.8086 1.9818 1.1403 1.1244 1.1674 1.2875 0.7131 0.8756 0.6922 0.7323 0.6223 0.6781 0.9938 0.7584 0.8731 0.7606 0.8096 1.0062 1.1787 1.1096 1.0998 0.9886 1.3769 1.5065 beta-guanidinopropanoate 0.9949 2.089 1.0051 0.5786 1.0399 1.0526 0.9126 1.2022 0.8135 0.6221 1.0578 0.9379 beta-hydroxyisovaleroylcarnitine 1.4682 1.0354 1.774 1.1787 0.992 1.7285 0.6855 0.9725 0.7937 0.9137 1.6512 0.4563 2.0145 1.3791 1.3625 0.9735 1.202 1.008 0.9592 0.5665 0.692 0.7755 1.0758 0.642 0.7214 0.6105 0.8561 0.797 0.8789 0.6138 1.4076 1.1211 1.2522 1.3319 1.4536 1.2348 betaine 5.1021 5.2442 5.3742 5.125 4.967 6.4724 0.7001 0.6846 0.5561 0.5881 0.5126 0.4836 1.1632 1.0337 0.7022 0.6546 0.6789 0.8423 1.224 1.0795 0.9663 1.1906 0.9174 1.0975 1.0527 0.9969 1.0031 0.9932 1.0275 1.0378 1.0108 0.8146 0.9367 0.8915 0.9744 1.1007 betaine aldehyde 0.2083 0.4724 0.395 0.8023 0.4983 0.5239 1.5369 1.4873 2 1.7507 1.1977 1.3711 butyrylcarnitine (C4) 1.3362 1.7875 1.3469 1.0924 1.3854 1.9039 0.5107 0.678 0.5976 0.4788 0.6822 0.4104 2.2725 2.5852 1.7429 1.8209 1.6752 2.242 0.755 0.7668 0.7963 0.9076 0.6139 0.7626 1.4484 0.4406 0.8548 0.4406 0.731 0.602 1.7293 1.1176 1 0.7869 2.7456 2.0377 cadaverine 0.9939 0.8354 1.2253 0.4762 1.0061 1.5666 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 0.4762 carboxyethyl-GABA 1.5388 1.8379 1.8627 2.0801 1.6878 2.247 0.9845 0.7152 0.763 0.807 0.5428 0.6089 1.2462 1.0292 0.723 0.5679 1.1337 1.0155 1.1298 0.8198 1.0226 0.8277 0.8433 0.776 carnitine 1.7107 1.7308 2.2224 2.247 1.8306 2.4738 1.0621 0.9573 0.7158 0.819 0.7565 0.6375 1.5196 1.2802 0.8677 0.8595 0.8143 0.9492 1.1187 0.9833 0.9538 1.0167 0.8751 1.0262 0.9397 0.8305 0.9308 0.7182 0.8227 0.8355 1.3334 1.0603 1.1528 1.0897 1.1698 1.3572 carnosine 14.2027 14.3741 18.456 17.8733 14.8521 19.4227 0.8235 0.7816 0.5343 0.7065 0.5699 0.5519 2.0432 1.9022 1.2695 1.1963 1.1765 1.5302 0.7114 0.6173 0.5178 0.6 0.5086 0.6287 1.1014 1.0162 1.0446 0.8939 1.1113 0.9838 0.9259 0.902 0.9596 0.9526 1.1877 1.2834 C-glycosyltryptophan 1.3247 1.1046 1.4133 1.3619 1.2058 1.5243 1.1525 1.1471 0.6469 0.8471 0.7393 1.0058 0.9204 0.9403 0.4355 0.53 0.4335 0.6139 1.172 0.8821 0.9079 1.0058 0.9942 1.1326 1.3422 1.3446 1.4319 1 1.3524 1.4613 0.7732 0.7129 0.7646 0.7129 0.7531 0.8597 choline 1.171 1.0218 1.0343 0.9851 0.9347 1.2167 1.0319 0.9526 0.7945 1 1 0.9899 1.8043 1.54 1.2159 1.3639 1.4265 1.6043 0.9429 0.8658 0.915 0.8767 0.8278 0.909 0.8833 0.8425 0.7854 0.9389 0.8774 1.0141 1.1186 1.0477 1.1352 1.0046 0.9954 1.2424 citrulline 2.1723 2.2273 1.4089 2.03 2.2828 2.7554 0.4281 0.3744 0.3114 0.4467 0.2929 0.3843 1.6468 2.3371 1.0653 1.4508 1.3724 1.4368 0.8487 0.9347 0.8048 0.7942 0.7622 0.807 0.8683 0.6366 0.6593 0.7456 0.761 1.0624 1.1018 1.135 1.1193 0.9426 1.0574 1.3937 CMP 1.9112 1.44 1.7925 1.6737 1.571 1.8172 0.8269 0.8238 0.7156 0.8163 0.7934 0.7183 1.8263 1.782 1.2587 1.23 1.1731 1.3179 0.6337 0.5412 0.5814 0.5643 0.572 0.6691 0.9032 0.9958 0.9821 0.9734 0.912 0.9057 1.224 1.052 1.1637 1.098 1.0042 1.1987 creatine 4.821 4.7483 4.461 4.7976 4.726 5.5819 0.56 0.4836 0.4208 0.4879 0.3451 0.3377 1.8488 2.079 1.2561 1.2693 1.2692 1.3905 0.7036 0.7439 0.6268 0.672 0.5579 0.7023 1.1233 0.9653 1.0446 0.9231 0.9985 1.1212 1.0015 0.9178 0.8657 0.8299 1.0383 1.1709 creatinine 2.7299 2.7808 3.0669 2.8305 2.5995 3.6384 0.8056 0.796 0.5644 0.5877 0.6199 0.6079 1.2077 1.1219 0.8321 0.8008 0.8628 1.042 0.9882 1.0522 0.9227 1.0118 0.7925 1.0473 1.1699 1.2185 1.1606 1.1306 1.1708 1.1018 0.7861 0.8133 0.7523 0.7847 0.7831 0.8982 cystathionine 2.0831 1.95 1.9151 1.9953 1.9768 2.8486 0.3044 0.2609 0.1914 0.1807 0.1796 0.1653 3.2078 2.1446 1.8692 1.3062 1.2837 1.8369 0.7163 0.3878 0.3461 0.4796 0.5288 0.4479 0.6024 0.6714 0.6801 0.6401 0.6805 0.5748 1.8538 1.4047 1.555 1.3195 1.4736 1.7989 cysteine 2.6003 2.1096 2.3559 2.284 2.0237 2.7199 0.9226 0.8775 0.607 0.7935 0.6156 0.6065 1.3158 1.2949 1.0086 1.0059 0.9941 1.2066 1.1714 0.8527 0.8116 0.9735 0.9312 0.9763 1.0708 1.0514 0.8674 0.7331 1.074 1.1141 1.0259 0.8276 0.9741 0.8259 0.9544 1.0311 cysteine-glutathione disulfide 2.5562 5.7542 6.9572 5.6356 6.0673 7.9276 0.3049 0.291 0.1561 0.151 0.27 0.2442 7.8298 6.8179 4.1568 1.91 1 3.1711 0.6473 0.2113 0.151 0.2646 0.3066 0.2515 0.9676 0.802 0.9235 0.6004 0.8746 0.8911 1.1786 1.2629 1.0928 1.0324 1.4628 1.319 cysteinylglycine 7.4053 14.8876 24.692 12.267 17.2946 45.1232 0.3096 0.2721 0.2428 0.3381 0.2484 0.3427 12.0795 15.4902 5.571 2.1583 1.0587 3.8629 0.9413 0.3369 0.3509 0.3524 0.2928 0.323 0.9506 0.9852 0.8501 0.5851 0.5831 0.8374 1.4698 1.3977 1.2766 1.0148 1.4197 2.0543 cysteinylglycine disulfide* 0.6047 0.8509 1.6231 0.5714 1 2.3929 0.4064 0.4064 0.4064 0.4064 0.4064 0.4064 1.0291 1.7323 1.0864 0.4064 0.4064 0.8765 0.4064 0.4064 0.4064 0.4064 0.4064 0.4064 cystine 1.6216 0.8675 0.7949 0.9384 0.8048 1.0103 1.1735 1.1444 0.9311 0.9993 0.9523 0.8424 0.692 0.8346 0.8229 1.3042 1.4399 1.3286 1.0007 1.0896 1.1511 1.0477 0.8897 1.0838 1.3993 1.1931 0.9868 0.7061 1.0058 1.2926 0.8841 0.9942 0.9005 0.7892 1.1466 1.1587 cytidine 2.0381 1.755 2.0253 1.6298 1.5938 2.2261 0.7746 0.6944 0.5083 0.5838 0.4466 0.5177 1.6611 1.6423 1.1793 1.1849 1.0995 1.3006 0.9005 0.6709 0.6979 0.7379 0.6969 0.7074 1.1504 1.0728 1.0742 0.9122 1.0227 1.0884 1.1714 0.9773 0.8364 0.7107 0.8774 0.9745 cytosine 1.8398 1.5978 1.7677 1.5544 1.4477 2.0494 0.7822 0.7212 0.5404 0.5939 0.4691 0.5324 1.641 1.5888 1.1611 1.1876 1.1211 1.2901 0.8789 0.7162 0.7538 0.7446 0.6907 0.7499 1.2991 0.8221 0.677 0.8129 1 0.6545 0.6545 1.6398 1.5065 1.0134 0.786 1.8177 dCMP 1.0838 1.0447 1.0995 1.2017 1.2369 1.184 0.9553 0.7699 0.9047 0.8602 0.9064 0.849 deoxycarnitine 4.4546 4.019 5.1515 5.3848 4.341 6.2498 0.8025 0.7152 0.516 0.6486 0.5028 0.477 1.8077 1.5956 1.039 0.9817 0.8546 1.1238 1.14 0.8711 0.7669 1.0183 0.8535 0.925 1.0187 1.0963 0.9163 0.9569 1.035 1.0469 0.9813 0.8044 0.917 0.8767 1.0433 1.0909 diacetylchitobiose 1.0035 0.902 1.0565 0.7205 0.6008 0.6689 1.5642 1.2774 1.1955 1.692 1.8481 1.7195 0.8192 0.6045 0.7135 0.8109 0.9845 0.7674 1.2392 0.9965 1.1783 1.2986 0.8836 1.3412 dimethylarginine (ADMA + SDMA) 1.6279 1.2476 1.294 1.0966 1.1331 1.4869 1.0523 1.3776 0.9719 0.9924 1.1549 1.0918 0.7908 0.8719 0.6493 0.6772 0.7102 0.8062 0.9401 0.8701 0.9357 0.9971 1.0029 1.2601 1.3546 1.2085 1.0194 0.9229 1.3488 1.5216 0.9806 0.7338 0.7367 0.6318 0.8282 1.0786 dimethylglycine 2.2612 2.1123 2.1676 2.2805 2.044 2.6045 0.9615 0.995 0.6439 1.0357 0.6822 0.7429 1.711 1.0738 0.7687 1.3157 0.6204 0.8882 1.0476 0.9923 0.9565 1.005 0.8784 0.8826 0.8688 1.0362 1.1666 0.9645 0.9008 1.2078 0.7776 1.289 0.7697 0.8584 1.3963 1.0355 ectoine 0.9916 1.0006 1.612 2.0249 1.263 0.9994 0.3467 0.3467 0.4991 0.3467 1.1415 0.3467 1.7362 1.0879 1.5001 0.5559 0.3467 0.7959 0.465 0.3467 0.4921 0.4699 7.4043 0.3467 ergothioneine 1.0642 1.1966 1.0743 0.9973 1.2636 1.1101 1.0027 0.7056 0.8028 0.7718 0.8093 0.9111 formiminoglutamate 0.1495 2.2679 2.3049 2.0504 2.114 2.9445 0.8309 0.8792 0.1495 0.1836 0.533 0.1495 1.6191 1.755 0.9933 0.843 1.0222 1.5806 0.9554 0.1495 1.0067 0.9157 0.8557 0.1495 fructosyllysine 1.7311 1.7558 2.6348 1.6301 1.5885 2.1641 0.5694 0.5694 0.6466 0.5694 0.5694 0.5989 0.5694 0.9964 0.5694 0.5694 0.5694 1.0624 1.3311 0.7016 0.7381 1 0.8382 0.8551 1.2668 0.9028 0.8513 0.4588 1.0215 0.8923 0.9785 2.047 0.9681 1.2125 1.5303 2.0044 gamma-glutamyl-2-aminobutyrate 1.3102 1.0786 1.5736 1.0274 1.0392 1.2854 0.6699 0.7246 0.3741 0.3715 0.546 0.5193 2.3394 2.1132 1.3873 1.4409 1.3919 1.5119 0.9726 0.6046 0.7081 0.8509 0.8357 0.8769 gamma-glutamylalanine 3.3454 5.689 6.9491 11.4195 9.8294 10.103 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 2.9323 3.2222 1.4239 0.7392 0.4566 1 0.3481 0.0429 0.0163 0.0596 0.0884 0.0243 gamma-glutamyl-alpha-lysine 4.7417 2.4063 4.1766 4.3262 3.3455 4.4045 0.6784 0.4525 0.3916 0.5872 0.2776 0.3375 1.7236 1.8244 1.0284 0.9292 1.0936 0.9716 1.3107 0.5419 0.7043 0.9039 1.0373 0.7622 gamma-glutamylcitrulline* 0.3439 1.0905 1.5817 1.3197 1.1143 1.4823 0.3439 0.3439 0.3439 0.3439 0.3439 0.3439 0.9095 0.6749 0.3815 0.3439 0.3439 0.4596 0.3439 0.3439 0.3439 0.3439 0.3439 0.3439 0.063 0.063 0.063 0.063 0.063 0.063 1.1104 1 1.8313 1.5062 0.4496 0.6492 gamma-glutamylcysteine 0.593 0.5778 0.6384 0.569 0.5227 0.3886 1.8591 1.5734 1.6921 1.591 1.3616 1.743 gamma-glutamyl-epsilon-lysine 2.1883 0.3189 1.8548 0.7862 0.8179 0.9828 0.5883 0.6691 0.3189 0.3189 0.3189 0.4902 1.267 1.1546 1.1071 1.2014 0.9875 1.3254 1.1956 0.4871 0.5509 1 1.3495 1.0134 0.3055 0.378 0.4348 0.3943 0.4274 0.2802 2.0272 1.5652 2.0819 2.0167 2.2428 2.2839 gamma-glutamylglutamate 4.6441 5.0873 7.0822 7.0415 6.0548 8.1384 0.0339 0.0103 0.0119 0.0323 0.0077 0.0125 2.5089 2.9639 1.5147 1.2474 1.0514 1.2175 0.9486 0.2613 0.1131 0.1942 0.2592 0.0824 0.6315 0.7225 0.7543 0.686 0.5184 0.5126 1.4352 1.5608 1.265 1.2999 1.2457 1.635 gamma-glutamylglutamine 3.9096 5.2041 6.4591 4.7696 4.831 6.4629 0.0456 0.0456 0.0456 0.0456 0.0456 0.0456 1.6704 1.5736 0.8699 0.5104 0.3213 1 1.1384 0.1885 0.089 0.201 0.3388 0.1212 0.1358 0.1358 0.1506 0.1524 0.1441 0.1376 1.5015 1 1.1656 1.1826 1.0619 1.6717 gamma-glutamylglycine 6.2808 4.7303 6.5579 7.7253 6.4639 7.7869 0.0681 0.0235 0.0235 0.0736 0.0235 0.0235 1.9146 2.0165 1.1352 1.0984 0.7878 1 0.9409 0.3954 0.2208 0.3862 0.4474 0.2309 0.6631 0.6121 0.672 0.5914 0.6528 0.7121 1.5574 1.2943 1.2879 1.3106 1.6313 1.6227 gamma-glutamylhistidine 7.3142 5.0121 6.0489 6.842 6.5534 8.099 0.2959 0.2296 0.1781 0.2728 0.1106 0.1176 2.0333 2.3538 1.2803 1.0983 1.0593 1.1336 0.9407 0.4534 0.4192 0.5329 0.6798 0.4957 0.4994 0.4994 0.4994 0.6153 0.4994 0.4994 1.253 1 1.0375 0.4994 0.4994 0.4994 gamma-glutamylisoleucine* 3.6155 2.4887 3.6153 3.859 2.7957 3.8911 0.67 0.3953 0.335 0.5296 0.2538 0.3056 1.6848 1.7766 1.0164 0.995 1.005 1.2261 1.201 0.594 0.5283 0.7419 0.7721 0.7666 0.4989 0.4512 0.5522 0.4346 0.3991 0.4246 1.7201 1.4519 1.5454 1.5426 1.4478 1.7731 gamma-glutamylleucine 4.7972 2.9874 4.135 4.3512 3.4743 4.8011 0.5397 0.2825 0.3436 0.5159 0.2405 0.2669 1.7015 1.8667 1.1966 1.0369 0.9631 1.0689 1.3748 0.5089 0.5277 0.7067 0.8304 0.6603 0.5626 0.538 0.5647 0.5667 0.5751 0.4854 1.9267 1.4249 1.5744 1.4333 1.5541 1.7467 gamma-glutamylmethionine 1.6612 2.2446 2.4641 2.0283 1.9688 2.9012 0.0135 0.0135 0.0135 0.0135 0.0135 0.0135 2.0856 2.1596 1.3095 0.794 0.4978 1 0.5018 0.0748 0.0465 0.0854 0.1269 0.0511 0.6454 0.6454 0.6454 0.6454 0.6454 0.6454 1.1571 0.9815 1.2549 0.9995 0.6454 1.0005 gamma-glutamylphenylalanine 6.3831 4.1652 4.6843 5.7044 5.0371 6.273 0.4465 0.2257 0.2388 0.3971 0.1609 0.1834 1.7951 1.8777 1.2119 1.0511 0.9774 1.085 1.0226 0.4411 0.383 0.5572 0.7266 0.5662 gamma-glutamylserine 4.4469 3.6175 6.0464 5.2438 4.4824 5.4034 0.0755 0.0268 0.0317 0.0648 0.0268 0.0268 2.385 1.9992 1.296 0.9341 0.739 1.1 1.0659 0.2633 0.1536 0.2992 0.4651 0.1953 0.4388 0.4349 0.4506 0.5401 0.45 0.7159 2.5851 1.902 2.0198 2.257 1.2841 1.5828 gamma-glutamylthreonine 5.953 3.9741 3.9051 6.3898 5.4055 7.176 0.4118 0.2613 0.227 0.3031 0.1381 0.1886 1.9939 2.2777 1.307 1.0887 1.1349 1.2951 0.9113 0.7572 0.5502 0.703 0.5884 0.7636 0.4718 0.5559 0.5066 0.4664 0.508 0.4383 1.9134 1.4441 1.8364 1.6572 1.4747 1.5141 gamma-glutamyltyrosine 5.8444 3.995 5.1421 5.554 5.0581 6.4743 0.3016 0.1348 0.1954 0.2711 0.0878 0.0997 2.0876 2.0487 1.3922 1.1629 0.9569 1.1919 1.0431 0.3894 0.3314 0.5385 0.6724 0.4786 gamma-glutamylvaline 4.2145 2.2498 4.001 3.7003 2.7977 3.6262 0.7676 0.4999 0.4441 0.5193 0.3185 0.2803 1.8877 2.0419 1.2903 1.3162 0.96 1.2831 1.04 0.6713 0.6898 0.7124 0.853 0.631 0.3355 0.3407 0.4138 0.41 0.3888 0.3029 2.2569 1.7487 1.7942 1.5862 1.6196 1.8464 glutamate 2.4797 2.1844 2.2316 2.281 2.1281 2.8736 0.9901 0.9366 0.8239 0.9307 0.758 0.7035 1.323 1.3755 0.9354 1.0401 0.9865 1.0755 1.1301 0.9971 0.947 1.0029 0.9066 0.9387 1.1012 0.9294 0.9871 1.0128 1.0234 1.2159 1.2913 1.1391 0.9872 0.9332 0.8915 0.9753 glutamate, gamma-methyl ester 7.9825 7.5324 13.6614 5.3064 8.251 25.2831 0.5802 0.6954 0.3424 0.5319 0.3952 0.6334 4.3612 9.6088 2.181 1.1767 0.8233 1.5524 1.2095 0.6654 0.5636 0.7722 0.6429 0.6868 1.1383 0.7313 1.0582 0.584 0.9715 1.0285 1.0819 0.7606 0.8315 0.5429 1.4275 1.5357 glutamine 1.6228 1.3538 1.2618 1.0333 1.0049 1.3487 1.1055 1.591 0.5485 1.0774 0.8432 0.8278 0.3142 0.3221 0.1958 0.2096 0.1651 0.3057 1.0833 0.9511 0.8173 1.0149 0.9951 1.2761 1.2685 0.8212 1.1788 0.5935 1.2422 1.502 0.7963 0.4291 0.5537 0.4787 1.568 1.7335 glutamine_degradant* 5.8286 5.5593 5.5563 6.1798 5.6569 6.9357 0.9294 0.8993 0.808 0.9454 0.6456 0.6348 1.574 1.7475 0.9527 1.0152 1.0501 1.1628 0.9848 1.0793 0.8583 0.9538 0.7783 0.9626 1.2903 1.1107 1.1855 0.9968 1.1252 1.2806 0.8159 0.777 0.7391 0.7674 0.9179 1.0032 glutathione, oxidized (GSSG) 0.1006 1 1.1363 0.9054 1.1002 1.7496 0.1006 0.1006 0.1006 0.1006 0.1006 0.1006 2.7215 2.026 0.6441 0.1011 0.1006 0.2612 0.1006 0.1006 0.1006 0.1006 0.1006 0.1006 0.7886 0.5297 0.6936 0.4026 0.5813 0.4644 1.5171 1.7786 1.3689 1.2114 2.9841 2.634 glutathione, reduced (GSH) 3.4425 11.4056 26.4146 19.0992 14.4737 17.0721 0.5935 0.3736 0.1487 0.253 0.3355 0.2493 41.0875 18.818 10.5838 1.9766 0.9947 4.4605 1.0053 0.1736 0.1867 0.3248 0.4406 0.3373 0.4856 0.923 0.8601 1.1343 1.2349 0.5199 2.4619 0.994 1.6827 1.5533 0.7967 1.006 glycerol 3-phosphate 1.2845 0.8137 0.8803 1.0167 0.9727 1.145 0.9826 0.7232 0.7131 0.7547 0.932 1.0891 1.9975 1.4793 1.2042 1.3856 1.395 1.3829 0.8965 1.0139 1.3593 0.9861 0.9382 0.8987 1.0252 0.8877 0.8225 0.974 0.8072 0.9823 1.7461 1.6298 1.2585 1.1636 0.911 1.0177 glycerophosphoethanolamine 1.118 1.0597 1.1128 1.1036 1.0539 1.3321 0.9835 0.9446 0.8169 1.0247 0.9321 0.7944 1.1353 1.0676 0.8299 0.8883 0.9147 1.0165 0.9415 0.9525 1.0199 1.0691 0.9032 0.8868 0.9749 0.9875 0.8243 0.977 0.9 1.0125 1.2273 1.2503 1.1063 1.0187 0.9595 1.0543 glycerophosphorylcholine (GPC) 1.0004 0.9199 0.9996 0.9564 0.9823 1.2506 0.9457 0.9198 0.8505 1.1217 1.011 0.8654 1.6553 1.5642 1.2855 1.3304 1.3813 1.5656 0.9816 0.9805 1.0668 1.0729 0.9178 0.9386 0.9789 0.9224 0.8153 0.9392 0.8248 1.0211 1.1177 1.1726 1.1273 1.0347 0.9062 1.0819 glycerophosphoserine* 1.0582 0.905 0.8979 0.9164 0.8105 0.9716 0.9732 1.0031 0.9969 1.0624 1.1108 0.9879 1.4286 1.3829 1.1187 1.2541 1.2212 1.3117 0.9898 0.9718 1.1676 0.985 0.9578 1.0311 1.711 1.2768 1.5271 1.2677 1.3511 1.7313 0.6047 0.5841 0.552 0.5241 0.6467 0.7323 glycine 2.1363 1.8271 2.4779 1.9037 1.8261 2.4025 0.8725 0.8826 0.5666 0.691 0.7046 0.633 1.3429 1.0959 0.9612 0.8438 0.8112 1.1583 1.0918 0.8091 0.797 1.0388 0.9511 1.0773 0.98 1.0439 0.8367 0.9995 1.1168 1.078 1.1854 0.8688 1.0005 0.9044 0.8997 1.0356 glycylisoleucine 1.0871 1.0472 1.1196 0.7852 1.0008 1.286 0.3036 0.2949 0.2949 0.4252 0.8901 1 glycylleucine 0.8468 1.0141 0.7634 0.5753 0.646 0.9859 0.8947 1.4346 0.8823 1.1334 1.3797 1.3774 1.2494 1.1937 0.8652 0.9543 0.8673 1.223 0.9704 1.2745 1.266 1.0569 0.8417 1.277 1.1573 0.8735 1.3705 0.7942 1.1265 1.3046 0.4702 0.4415 0.6105 0.6164 1.8939 1.809 glycylvaline 1.0461 1.1552 1.0301 0.6709 0.8054 1.1732 0.6914 1.1834 0.6292 0.7901 0.9228 0.9551 1.1041 1.1685 0.8397 0.7612 0.8166 1.0645 1.1042 1.0854 1.1545 0.9699 0.8796 1.0925 1.1257 0.9078 1.2382 0.8089 1.1343 1.4148 0.5018 0.3962 0.5474 0.6048 1.0922 1.2507 guanidinoacetate 0.3562 0.4986 0.8214 1.1786 0.8027 0.2262 0.329 0.2262 0.2262 0.2262 0.2262 0.2262 8.8499 6.9935 4.5947 3.7872 3.6412 4.6384 0.2262 0.2262 0.2262 0.2262 0.249 0.2262 1.0505 1.4397 1.3418 1.1806 1.5932 1.3872 0.9495 0.7016 0.7575 0.7616 0.6962 0.7737 guanine 1.8932 1.6636 1.9246 1.8124 1.4717 1.9586 1.1456 1.2916 0.6354 0.8786 0.7249 0.6478 1.3877 1.1387 0.8174 0.9334 0.9095 1.0387 1.2747 0.6901 0.7464 0.8256 0.9613 0.8204 1.4037 0.9198 0.9833 0.682 1.055 1.291 1.0463 0.8631 0.8727 0.7684 1.0167 1.1224 hexanoylcarnitine (C6) 0.6362 1.526 1.0624 0.8368 0.9739 1.4231 0.6769 0.5849 0.5849 0.5849 0.5849 0.5849 1.8524 2.123 1.3397 1.0261 0.8662 1.7544 0.9443 0.5849 0.5849 0.5849 0.5849 0.6924 homoarginine 2.9024 3.341 3.202 3.0501 3.2947 5.6124 0.3703 0.466 0.3719 0.2311 0.374 0.943 2.1686 1.424 1.0951 0.7103 1.057 0.7708 1.0724 1.1051 0.5549 0.9085 0.8488 0.8689 homocitrulline 1.4084 1.6343 0.5749 1.1721 1.5067 1.986 0.2714 0.2714 0.2714 0.2714 0.2714 0.2714 0.2714 0.8279 0.2714 0.5189 0.5081 0.2714 0.2714 0.2714 0.2714 0.2714 0.2714 0.2714 homocysteine 1.1993 1.1318 1.0142 1.1375 1.0882 1.1666 0.9858 0.8815 0.7094 0.6798 0.488 0.6492 homostachydrine* 3.7974 3.6585 4.1378 3.9733 3.6331 5.4413 0.9012 1.0137 0.9622 0.8064 0.5582 0.432 1.8819 1.5069 0.9863 1.0522 1.1875 0.8405 1.0685 0.9471 0.6 0.8865 0.9775 0.9093 1.1485 1.0443 1.0766 0.9825 1.1078 1.1657 0.9312 0.744 0.7352 0.6751 1.0175 0.8948 hydroxyasparagine 0.3488 1.5301 0.9819 0.3488 2.4311 2.138 0.815 0.983 0.3488 0.3488 0.3488 0.3488 0.3488 0.3488 0.3488 0.3488 0.3757 0.5164 1.1068 1.017 0.3488 1.2714 0.8004 1.3252 hydroxy-N6,N6,N6-trimethyllysine* 0.8766 0.9961 1.0573 0.8801 1.0323 1.0085 1.0509 0.8761 1.0039 0.8654 0.9949 1.1132 hydroxyproline 1.9616 1.9843 1.9695 1.9433 2.0003 2.5042 0.5937 0.5949 0.4453 0.4709 0.3829 0.4107 1.5029 1.4146 0.9947 1.0053 1.0504 1.1929 1.0096 0.9747 0.8915 0.9366 0.7614 0.9596 0.8346 0.7674 0.8522 0.7923 0.8058 0.7701 1.321 1.1507 1.1478 1.1741 1.3162 1.4967 hypotaurine 3.5316 3.279 3.8088 3.9044 3.5709 4.5454 0.9553 0.8478 0.6403 0.9041 0.5854 0.5847 1.7583 1.6698 1.0274 0.9543 0.8476 1.1511 1.0398 0.9726 0.7574 1.0484 0.8053 0.9552 0.9668 1.0008 0.9992 0.9408 1.0279 1.0542 1.0701 0.9166 0.9036 0.8835 1.0782 1.2049 imidazole lactate 3.961 4.5234 4.4362 4.7969 4.831 5.8573 0.4509 0.3806 0.2974 0.299 0.2791 0.2586 2.3416 2.0945 1.2757 1.2932 1.2856 1.5068 0.7243 0.5612 0.4881 0.589 0.5424 0.5691 1.4666 1.5666 1.4581 1.4271 1.7437 1.6165 0.4476 0.4147 0.424 0.4209 0.4914 0.5729 imidazole propionate 4.0806 4.3408 6.0241 6.0713 4.7845 6.7468 0.9319 0.7012 0.4617 0.5409 0.6337 0.5788 1.409 1.1325 0.8532 0.7166 0.8445 1.1409 1.09 0.9279 0.7151 1.0681 0.7781 1.0775 1.1424 1.4917 1.3293 1.1431 1.3445 1.198 0.8576 0.6423 0.7214 0.6863 0.6602 0.8122 inosine 5'-monophosphate (IMP) 4.2307 3.9123 8.0243 5.8216 6.2834 9.3832 1.0174 0.5161 0.5785 0.693 0.5139 0.5329 2.4304 1.6443 1.124 0.9826 0.8003 1.5039 1.2474 0.5918 0.5293 0.5137 0.7898 0.7231 0.7998 1.6238 0.9936 2.1335 1.278 1.0064 1.7728 1.2453 0.8845 0.9179 0.3878 0.6666 isobutyrylcarnitine (C4) 1.9845 2.3004 2.0325 2.8375 2.8965 3.4779 0.7247 0.4806 0.3423 0.3765 0.2878 0.2027 3.1932 2.1495 1.517 1.2995 1.2536 1.3757 0.7464 0.3337 0.3688 0.4437 0.5545 0.3495 0.9597 0.8568 1.0134 0.7346 0.6038 0.4529 2.0559 1.5496 1.48 1.2156 1.3744 0.9866 isoleucine 1.1157 1.131 1.0631 1.0247 0.9956 1.2217 0.9923 1.08 0.7305 0.9284 0.8745 0.877 1.3781 1.2816 0.9834 0.9881 1.0044 1.1985 1.0644 0.8945 1.0394 0.9844 0.9024 0.995 1.1679 0.9481 1.0043 0.9589 0.9733 1.2006 1.1571 0.9957 0.9786 0.929 1.1091 1.2746 isoleucylhydroxyproline* 1.0534 0.9382 1.1124 0.9466 0.9098 1.0694 0.9098 0.9098 0.9098 0.9098 0.9098 0.9098 isovalerylcarnitine (C5) 1.8688 1.7422 1.6072 2.2008 1.8195 2.6921 0.5084 0.4782 0.3757 0.3533 0.3235 0.2821 2.159 2.2123 1.4372 1.4037 1.3894 1.4842 0.6106 0.4476 0.4393 0.4427 0.4116 0.4927 0.9591 1.1119 0.8311 0.8312 0.7961 0.4179 1.5777 1.3515 1.1187 1.0409 1.5126 0.8128 kynurenate 1.1472 1.0287 0.9552 1.021 0.979 1.3627 0.2002 0.2704 0.2982 0.163 0.2252 0.2151 2.1977 2.0896 1.4253 1.524 1.4439 1.7502 1.2416 0.9664 0.8642 0.8407 0.9539 1.0619 0.9261 0.9521 0.8647 0.8707 1.0366 0.9939 1.067 0.9166 1.0061 1.032 1.1632 1.16 kynurenine 0.8991 0.8318 0.7776 0.8291 0.8097 1.1523 0.2032 0.2375 0.1771 0.1584 0.1449 0.1744 1.6426 1.6706 1.204 1.1974 1.1838 1.3407 1.2141 1.0669 1.0465 1.0181 0.9819 1.2713 0.7043 0.6187 0.8138 0.6841 0.7087 0.7651 1.5402 1.4013 1.2353 1.1862 1.5401 1.5786 lanthionine 9.185 4.6374 4.6901 6.3022 5.105 5.6866 0.517 0.517 0.517 0.517 0.517 0.517 1 0.8202 0.517 0.517 0.517 0.8652 0.8685 0.517 0.517 0.517 0.7423 0.809 leucine 1.1324 1.0334 0.9933 0.9449 0.8396 1.1729 0.9976 1.3693 0.8764 1.0262 1.0666 1.0024 1.1202 1.1234 0.8255 0.9176 0.9031 1.0366 1.0197 0.889 0.9757 0.9625 0.9411 1.0889 1.1067 0.9415 0.9803 0.8857 1.0443 1.1716 1.0197 0.8512 0.8343 0.7497 1.0546 1.1387 leucylglutamine* 0.9146 0.709 0.6032 0.6032 0.6032 0.9447 1.4213 1.6968 0.7315 1.2475 1.5223 1.5887 0.6032 0.9814 0.6948 1.0186 0.6032 1.1499 0.9078 1.1199 1.3255 0.907 0.7372 1.0194 1.0079 0.5637 1.3651 0.5533 0.9573 0.9124 0.5533 0.5533 1.1912 0.9921 2.0714 2.3323 leucylglycine 0.6861 0.6233 0.602 0.2605 0.3039 0.4212 1.2589 2.1282 1.0045 1.3845 1.5934 1.624 1.3033 0.9231 0.906 0.9315 0.8222 1.0819 0.9955 1.3785 1.1389 1.2069 0.89 1.2495 1.0293 0.8771 1.3599 0.8118 0.9707 1.3278 0.8571 0.6688 0.9496 1.0871 2.5709 2.7472 lysine 1.1057 1.0818 0.9853 0.9099 0.9305 1.1468 1.0106 1.1471 0.7665 0.9372 0.9894 0.9719 1.1826 1.0555 0.8827 0.9438 0.9681 1.1629 1.0381 0.918 1.0897 1.0371 0.9435 1.0923 1.1709 0.9551 0.9842 0.9698 1.0154 1.2399 1.1231 0.9291 0.9846 0.8872 1.0218 1.2231 methionine 1.0721 0.8953 0.9024 0.6862 0.6839 0.9163 1.1212 1.5054 0.9226 1.1045 1.2635 1.1648 1.1186 1.0199 0.8295 0.8796 0.858 1.0623 1.0617 0.9228 0.9968 1.0032 0.9903 1.2009 1.1722 1.0388 1.0094 0.9557 1.1093 1.2423 0.9906 0.7841 0.7785 0.7598 0.926 1.0867 methionine sulfone 2.7103 2.4758 2.1419 2.4622 2.754 3.2835 0.3807 0.3239 0.254 0.189 0.3696 0.2508 2.46 1.8648 1.5061 1.1997 1.2815 1.733 0.7926 0.7647 0.6267 0.7247 0.7986 0.8003 0.931 0.9572 0.8623 0.9912 1.0088 0.7309 1.5999 1.2892 1.3321 1.307 0.7599 1.1856 methionine sulfoxide 1.6266 1.5223 1.3016 1.331 1.5301 1.8942 0.8622 1.0934 0.7147 0.8072 0.9463 0.8662 1.4274 1.4143 0.9635 1.0076 0.9775 1.1598 0.9832 0.9418 0.9924 0.9698 0.8683 1.113 0.9661 0.899 1.03 0.9331 0.97 1.1164 1.1709 1.131 0.9574 0.9651 1.1896 1.4327 methylphosphate 1.1987 0.7345 0.8531 0.7203 0.7181 1.0522 2.5136 2.7866 1.9455 2.4186 3.0726 3.0685 0.9413 1.0463 0.7166 0.724 0.7723 0.8284 0.7748 1.0738 1.3839 0.9537 0.7717 1.1087 1.1683 1.0054 1.0506 0.8754 0.9946 1.1158 0.89 0.7679 0.9259 0.847 1.1597 1.1696 N,N,N-trimethyl-5-aminovalerate 1.9575 1.724 2.2566 2.1606 1.9059 2.756 0.9986 0.9703 0.648 0.8793 0.7026 0.6599 1.6717 1.6041 1.011 1.0014 0.8739 1.1278 1.1326 0.8834 0.8173 0.9164 0.8915 0.9351 0.9559 0.9418 0.9316 0.8501 0.9188 0.9067 1.3261 1.0912 1.112 1.0441 1.1936 1.327 N,N,N-trimethyl-alanylproline betaine (TMAP) 3.495 2.8884 3.7356 3.5517 2.5811 4.5501 1.8391 1.5376 0.6662 1.2862 1.4073 0.9832 1.3049 0.6026 0.6909 0.6005 0.6319 0.9799 1.0168 0.7342 0.65 0.6766 0.7897 0.939 1.2075 1.3024 1.0421 1.1225 1.387 0.5421 0.8684 0.5421 0.8662 1 0.921 0.7897 N,N-dimethyl-5-aminovalerate 0.7191 0.9965 0.4965 0.6251 0.952 1.5036 1.4805 1.0589 0.819 1.4199 2.2332 1 3.2082 1.1774 0.5742 1.2032 1.4693 2.3204 0.7363 0.7686 1.0915 0.4858 0.1461 0.1461 N,N-dimethyl-pro-pro 2.1584 1.6895 2.1109 1.8993 1.8178 2.5017 1.452 1.2819 0.8887 1.5574 1.278 1.1682 0.8479 0.9866 0.4441 0.6165 0.4917 0.5717 1.0134 0.9305 0.7833 0.9682 0.8268 0.9356 N1-methylinosine 1.7108 0.7995 1.5113 1.2342 1.2005 1.4709 0.3419 0.3926 0.3419 0.3419 0.5905 0.6492 N2,N2-dimethylguanosine 1.812 2.0695 1.9097 1.667 1.6147 2.082 0.5311 0.6199 0.4939 0.4669 0.4214 0.4403 1.3309 1.1109 0.7634 0.9262 1.0005 1.0571 1.3423 0.8492 1.0254 0.9995 0.7659 0.9755 1.4084 0.9873 1.0991 1.0207 1.0127 1.27 0.8321 0.7982 0.9012 0.7763 0.6614 1.031 N4-acetylcytidine 1.4889 1.958 1.0196 1.0943 1 1.6708 0.3717 0.8135 0.3717 0.759 0.3717 0.3717 0.3717 1.5475 0.3717 0.5089 0.3717 0.3717 0.3717 0.7832 0.3717 0.3717 0.4466 0.3717 N6,N6,N6-trimethyllysine 2.3416 2.3393 2.371 2.2856 2.1735 2.6676 0.8901 0.9175 0.627 0.9404 0.7097 0.7022 0.7469 0.7893 0.4892 0.5211 0.5071 0.6212 1.3192 1.0596 1.0803 1.22 1.0665 1.2274 1.1146 0.9987 0.9594 1.1173 1.1528 1.2097 1.1012 0.9433 0.9589 0.9376 0.9597 1.0013 N6,N6-dimethyllysine 2.0655 2.0388 1.9202 1.94 2.0166 2.5284 0.5264 0.39 0.39 0.5063 0.563 0.7979 0.7904 0.7048 0.5519 0.39 0.5426 0.5884 1.3583 0.913 1.087 1.2173 1.0947 1.407 0.9302 0.9758 0.8356 1.3921 1.1971 1.4992 1.2628 0.9188 1.0242 1.0248 0.8694 0.9653 N6-methyllysine 2.2166 2.0357 1.9986 2.0298 2.119 2.7089 0.6914 0.7028 0.5462 0.6586 0.6947 0.8026 1.2042 1.1991 0.7265 0.7509 0.7193 1.0262 1.1703 0.9636 0.9549 1.0352 0.9738 1.1224 0.9669 0.8787 0.9707 0.9886 0.913 0.9848 1.2837 1.0114 1.1085 1.1061 1.0973 1.2496 N-acetylarginine 2.2155 1.9604 2.1857 2.141 2.1007 2.8259 1.5398 1.2478 0.6455 1.1949 1.0005 0.9995 0.8763 0.8237 0.435 0.4002 0.4002 0.4002 1.3404 0.8407 0.99 0.9772 0.8852 0.9725 0.876 0.8492 0.8223 0.6933 0.9812 1.0053 1.3432 1.1455 1.1159 0.9947 1.1539 1.3954 N-acetylasparagine 1.8801 1.4352 1.5537 1.1385 0.9518 1.5897 0.5871 0.5871 0.5871 0.5871 0.5871 0.5871 1.2234 0.5871 0.7758 1 0.6913 0.5871 0.5871 0.6868 0.5871 0.5871 0.5871 0.7149 0.9474 0.9146 0.8627 0.9082 0.9414 0.9276 1.3266 1.0526 1.1735 1.2695 1.5198 1.5979 N-acetylaspartate (NAA) 1.2171 1.2508 1.2725 1.2688 1.1249 1.5552 1.191 1.0417 0.6695 0.9194 0.6887 0.7907 1.3763 1.2186 0.862 0.9153 0.8997 1.0731 1.1765 0.8678 0.8585 0.8485 0.8095 0.9583 0.6866 0.9807 1.0644 1.1549 0.8384 0.8102 1.1532 0.6865 1.1747 1.0815 0.8577 1.0193 N-acetylcysteine 1.9773 1.5896 0.2215 1.0513 0.8568 1 0.5514 0.5606 0.6241 0.6813 0.4211 0.2215 1.0944 1.727 0.8762 1.2429 1.5812 1.0322 1.1199 1.2674 1.2651 0.7424 0.9494 0.7783 1.2726 0.7463 1.0885 1.0131 0.9741 1.4338 0.912 0.9869 0.8281 0.764 1.3801 1.3595 N-acetylglucosamine/N-acetylgalactosamine 0.3425 0.1697 0.1345 0.0948 0.1505 0.1189 0.7188 0.9344 0.8147 0.8656 1.164 1.0278 1.2275 1.2241 1.1685 1.4474 1.721 1.8678 1.0249 0.9638 1.1645 1.1437 0.9751 1.0689 1.0158 0.5613 0.7624 0.8873 0.7738 0.7497 1.3478 1.1889 0.9842 1.1628 1.4608 1.5925 N-acetylglucosaminylasparagine 1.1825 0.8768 1.153 1.065 0.8863 1.1802 1.0859 1.2002 0.9363 1.0913 1.1167 1.0135 1.1236 1.0481 0.772 0.7827 0.8329 0.9622 0.9865 0.8452 0.8877 0.8556 0.8873 1.0168 1.2865 1.1807 1.0848 1.0103 1.2618 1.0673 0.8905 0.6507 0.7975 0.7448 0.8932 0.9897 N-acetylglutamate 1.2032 1.6095 0.7604 1.6418 1.5657 1.9267 1.0748 0.8429 0.7256 0.9252 0.6337 0.6056 1.3257 1.71 1.1538 1.2984 1.2709 1.1127 0.5927 0.7979 0.773 0.5556 0.5309 0.528 1.0096 0.7045 0.9552 0.7037 0.7037 0.9904 0.8418 2.5242 1.2298 0.7037 2.8982 2.9852 N-acetylglutamine 1.3657 1.137 1.2024 1.0987 1.1334 1.397 0.9829 0.9054 0.5405 0.8026 0.7794 0.694 1.5887 1.0509 1.0171 0.946 1.335 1.4633 0.647 0.8202 0.761 0.7918 0.7397 1.0899 0.6978 0.6024 0.6733 0.6654 0.6658 0.6824 1.6735 1.3022 1.4869 2.2458 1.5589 1.8458 N-acetylglycine 1.1994 1.6172 1.5333 1.6888 1.2588 1.8789 0.8092 0.8884 0.8256 1.0334 0.3892 0.4264 1.3819 0.8266 1.3706 1.2755 0.9666 1.4446 0.5805 1.3878 0.7905 0.9329 0.4211 0.6579 N-acetylhistidine 2.4278 2.7864 2.5903 2.825 2.5669 3.6279 1.0997 1.056 0.7363 1.0772 0.7869 0.7018 1.4612 1.1863 0.7968 0.9056 0.8694 0.8827 1.1632 0.8664 0.8379 0.944 0.784 0.8469 N-acetylisoleucine 1.5319 1.5373 2.7971 1.7645 1.8934 2.5719 1.0228 1.2848 0.3374 0.876 0.3374 0.8428 1.283 0.6867 0.3374 0.7644 0.5492 1.3274 0.9406 0.4966 0.3374 0.6778 0.6891 1 N-acetyl-isoputreanine 1 0.8723 1.3468 1.1371 0.8379 1.5347 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.3727 0.2807 0.5214 0.4756 0.3677 0.4711 0.2807 1.2269 1.1549 1.0532 1 1.0845 1.0175 N-acetylmethionine sulfoxide 0.9426 1.0003 0.9997 0.7994 0.7874 1.0889 1.2901 1.8218 0.9374 1.3239 1.5748 1.6552 1.0569 1.0414 0.875 0.9669 0.7777 0.9993 0.9511 1.1514 1.2349 0.9562 0.9161 1.2259 0.8462 0.6251 0.9371 0.6515 0.7162 0.9119 1.1118 1.0629 1.1662 1.1942 2.5543 3.0195 N-acetylproline 1.1229 1.415 0.2648 0.2648 0.9157 0.9046 0.2648 0.2648 1.0843 1.2519 0.7186 0.7772 0.2648 1.8326 0.2648 0.2648 0.2648 0.8525 1.0879 0.2648 0.2648 0.2648 0.2648 0.2648 N-acetylputrescine 15.3889 13.5881 14.1375 15.3281 13.1441 18.0633 1.2713 1.2558 2.0709 1.093 1.7548 0.8032 0.7664 0.6769 0.4899 0.3517 0.515 0.604 1.0863 0.8022 0.9137 0.8092 0.7908 0.6368 0.5817 0.4773 0.5491 0.4664 0.4081 0.4225 1.7087 1.7932 1.7923 1.4183 1.7211 2.16 N-glycolylneuraminate 1.3653 0.9725 1.443 1.0134 1.1634 1.4683 1.1485 0.9866 0.9649 0.8907 0.8652 0.9652 nicotinamide 1.2329 1.0591 1.0994 1.2838 1.0968 1.2362 1.2415 1.1734 0.9444 1.1671 0.7646 0.8365 1.2988 1.2106 0.8635 1.0556 0.9025 0.8999 0.741 0.7549 0.7328 0.6256 0.6225 0.7711 1.131 0.9199 1.0327 0.9373 0.9221 1.1018 1.0738 0.9673 0.9407 0.8974 1.089 1.1509 nicotinamide ribonucleotide (NMN) 1.0218 0.6138 0.6542 0.4663 0.4573 0.723 0.9865 1.252 1.2693 1.0135 2.1685 1.3281 1.0759 1.0554 0.8522 1.1145 1.3162 1.2037 0.8316 0.8341 0.9298 0.7952 0.7669 1.0756 1.4287 1.2487 1.1316 1.0878 1.0696 1.4241 0.8766 0.775 0.802 0.7665 0.8876 0.9304 nicotinamide riboside 1.5038 1.3531 1.4143 1.3467 1.2731 1.7669 1.0605 0.9998 0.5677 0.8694 0.6227 0.5852 1.6051 1.3701 0.9245 1.0029 1.0002 1.156 0.8716 0.639 0.6738 0.6793 0.671 0.611 1.4041 1.1965 1.2434 0.9434 1.431 1.2678 1.0147 0.7265 0.8364 0.8471 0.8956 0.9853 N-methyl-GABA 0.8747 0.6755 0.9514 0.676 1.0187 1.1155 1.1382 1.3765 1.0906 0.8081 0.9813 1.4024 N-methylpipecolate 1.1588 1.1592 1.0099 0.9901 0.8817 1.5818 0.6633 0.6633 0.6633 0.6633 0.6633 0.6633 1.3546 0.8872 0.6633 0.6633 0.6633 0.6633 0.9635 0.6633 0.6633 0.6633 0.6633 0.6633 N-methylproline 3.9921 3.3334 3.563 3.7736 3.7971 4.717 0.6481 0.93 0.5607 1 0.7889 1.3123 1.3927 0.8293 0.8951 0.8758 0.9351 0.8137 1.451 0.7551 0.5607 1.4577 0.7696 1.4346 1.5649 1.1024 1.2022 0.9831 1.1005 0.9892 1.0108 0.9791 0.9311 0.8973 1.0374 0.9375 N-monomethylarginine 1.4466 0.9409 1.0333 0.7106 0.7544 1.0424 1.178 1.7088 1.1439 1.1282 1.3694 1.3087 0.7596 0.7727 0.6444 0.7864 0.7354 0.8217 0.9075 0.8836 0.9667 1.0482 1.1113 1.4444 1.1301 1.1799 1.0563 1.0823 1.2645 1.3172 0.9437 0.7735 0.7361 0.7157 0.6599 0.9275 O-methyltyrosine 1.2614 1.1124 1.3452 1.0143 1.2575 1.3507 0.9857 0.7465 0.9844 0.8448 0.7223 0.7801 ophthalmate 0.7639 1.7066 2.3201 2.2228 1.8396 2.9241 0.0691 0.0691 0.0691 0.0691 0.0691 0.0691 1.0223 0.9777 0.4147 0.1361 0.0691 0.2029 0.0691 0.0691 0.0691 0.0691 0.0691 0.0691 0.3605 0.6438 0.6977 0.5754 0.5603 0.5742 1.5239 1.3063 1.3023 1.3151 1.5142 1.7391 ornithine 1.3604 0.9758 1.1505 0.9506 0.9056 1.215 0.784 1.0039 0.8078 0.5605 0.7587 0.8025 1.2473 1.322 0.9104 1.0371 1.2406 1.3126 0.9866 0.9061 1.1178 0.9961 1.0565 1.1411 0.6965 0.6379 0.703 0.7491 0.7043 0.7314 1.4068 1.2646 1.3819 1.2509 1.5388 1.9155 oxindolylalanine 1.9066 1.7605 1.331 1.1607 1.3287 1.6305 0.4058 0.8393 0.6039 0.4676 0.4658 0.4987 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 0.4058 1.1867 0.9751 1.0163 0.8595 1.0475 1.116 1.1243 1.0876 0.7986 0.7242 0.8336 0.9837 pantothenate (Vitamin B5) 2.1324 1.8748 1.5191 2.0467 1.8833 2.5283 0.9575 0.8305 0.7148 0.9094 0.6906 0.6423 1.4068 1.6259 0.9286 1.062 1.0353 1.1313 0.9725 1.0214 0.9786 0.9055 0.7216 0.9229 1.1518 1.0928 1.0628 0.98 1.1249 1.1978 0.975 0.9114 0.9295 0.8095 0.905 1.02 phenylacetylglycine 0.7043 0.884 1.0351 0.9398 0.8958 1.2847 0.5418 0.5071 0.3397 0.2945 0.3995 0.3484 1.243 1.0611 0.9178 0.9739 1.0261 1.3917 1.6043 1.8452 1.4872 1.3874 1.3453 1.6614 0.9964 0.7333 0.871 1.0036 0.8965 0.9134 0.9387 1.0755 1.0551 1.0561 1.1301 1.1675 phenylalanine 1.4574 1.3462 1.1526 1.2042 1.2172 1.5317 0.8818 1.1176 0.7448 0.8714 0.9259 0.8651 1.3865 1.3564 1.002 0.9964 0.9996 1.137 0.9125 0.8224 0.8689 0.8782 0.8493 1.0004 1.0778 0.9712 0.959 0.8972 1.0476 1.1601 1.0372 0.8608 0.8429 0.7905 1.0288 1.1501 phenylalanylalanine 0.6308 1.0253 0.6308 0.6308 0.6308 0.8333 1.0983 1.586 0.7939 0.837 1.5529 0.6308 0.6308 0.784 0.6308 0.6308 0.6308 0.6308 0.6308 1.0021 1.3094 0.6308 0.6308 0.9979 1.4396 0.9103 1.5043 0.5517 1.0897 1.4456 0.365 0.2763 0.37 0.4911 3.6991 3.2104 phenylalanylglycine 0.4117 0.7103 0.429 0.2284 0.2856 0.3847 1.3184 2.2362 1.1138 1.4819 2.0674 1.957 0.8998 0.7851 0.6763 0.8352 0.826 1.1793 1.1002 1.4345 1.347 1.156 0.8921 1.3045 1.7512 0.8276 1.2148 0.5277 1.1724 1.5692 0.3933 0.2783 0.4593 0.4929 3.6682 3.6031 phosphate 0.9106 0.8732 0.8187 0.8054 0.7847 0.9675 0.9458 1.0223 0.9848 0.9881 1.1462 0.9839 1.3202 1.2635 1.0824 1.2041 1.1743 1.4099 0.9743 1.0279 1.0643 1.0255 0.9053 1.0119 0.9947 0.8378 0.869 0.8138 0.8554 1.0053 1.0761 1.0186 1.0344 0.965 1.2423 1.3819 phosphocholine 1.5538 1.3107 1.4633 1.4192 1.2095 1.5856 0.8823 0.7705 0.6193 0.8266 0.6403 0.5066 1.8244 1.6521 1.3074 1.2784 1.1177 1.3614 0.7467 0.4626 0.5362 0.5375 0.6036 0.5237 1.0381 0.968 0.9663 0.8434 0.8799 0.9968 1.1272 1.0032 1.0268 0.9574 1.0096 1.2156 phosphoethanolamine (PE) 2.1036 1.9768 1.8485 1.9643 1.7437 2.0176 1.1465 1.0164 0.862 1.4284 1.0262 0.7616 1.1297 0.9836 0.806 0.8941 0.9696 0.9785 1.0826 0.7491 0.8364 0.888 0.9728 0.7965 0.7777 1.0879 1.1512 1.5464 1.1969 1.2108 0.9717 1.0283 0.9337 0.8894 0.7679 0.8898 pipecolate 0.7916 0.7777 0.7947 0.8749 0.9127 1.2342 4.2705 5.1746 2.1488 2.2165 3.0782 2.5387 1.0019 0.9745 0.6371 0.6617 0.5002 0.6448 1.3863 0.9981 0.7992 1.1328 1.0088 1.0999 1.2541 1.5249 1.3632 1.1467 1.5748 1.5564 0.8249 0.4237 0.7046 0.8533 0.6272 0.6501 proline 1.4276 1.3357 1.3805 1.3243 1.2929 1.6292 0.9142 0.9346 0.7231 0.7477 0.7248 0.6966 1.6491 1.5032 1.0773 1.1387 1.0563 1.2968 0.9437 0.7776 0.7842 0.825 0.8063 0.9087 1.0576 1.0823 1.0057 0.9597 1.0702 1.096 1.0726 0.8966 0.8184 0.8028 0.8077 0.9943 prolylglycine 1.231 1.3971 1.2175 0.8476 0.8589 1.2571 1.2436 1.775 0.6934 0.9132 1.2908 1.3487 1.316 0.9808 0.8703 0.8307 0.8904 1.0265 1.1921 0.9104 0.9155 0.8542 0.8509 1.0192 0.8279 0.857 0.9629 0.7973 1.1678 1.0093 1.1563 0.7929 1.0827 0.9907 1.0711 1.409 prolylhydroxyproline 1.3101 1.5266 1.7492 1.4884 1.4284 2.2048 0.358 0.2552 0.2648 0.2309 0.1285 0.1855 2.9348 1.9714 1.6916 1.2936 1.2587 1.5146 0.7413 0.6848 0.5598 0.675 0.5673 0.6305 1.2282 1.161 1.2145 1.3895 1.3744 1 0.2929 0.7263 0.2929 0.4177 0.6949 0.535 propionylcarnitine (C3) 1.1867 2.0906 2.8975 2.7858 2.5076 3.432 0.6617 0.6887 0.3617 0.3767 0.4285 0.4161 3.0294 2.1844 1.7634 1.489 1.3872 2.084 0.8133 0.7591 0.6227 0.7113 0.4815 0.5463 0.7353 0.678 1.046 0.5477 0.5963 0.4485 1.1854 0.954 1.0486 1.1366 2.055 1.4035 pterin 1.354 1.3242 1.2891 0.8621 0.9537 1.3483 1.174 1.3612 0.7228 0.9354 0.9194 0.8631 1.0037 0.9965 1.0326 1.0035 1.0925 1.2428 0.9301 0.9808 0.8149 0.9391 0.8294 1.4536 1.0107 0.9664 1.192 0.9893 1.112 1.0484 0.7074 0.7665 0.7248 0.8259 1.0199 1.0659 putrescine 15.0905 14.4339 15.1758 13.134 12.8246 20.4493 1.141 1.2096 0.703 1.0562 1.1845 0.9599 0.6204 0.4223 0.4027 0.3171 0.4243 0.6268 0.9948 1.0052 0.7469 1.053 0.8713 0.836 0.6989 0.5594 0.6848 0.5272 0.5428 0.5186 1.5207 1.5834 1.5113 1.3011 1.8438 2.5065 pyridoxal 1.1628 1.1522 1.2721 1.0987 0.9933 1.3902 1.2664 1.2397 0.6731 0.8717 0.8819 0.8589 1.3086 1.077 0.8565 0.883 0.8542 1.0067 1.2779 0.9369 0.9808 0.9007 0.8778 1.0696 1.1621 0.9755 1.0245 0.8369 1.04 1.1415 0.936 0.8172 0.839 0.8009 1.1142 1.1158 pyridoxamine 0.7416 0.9394 0.796 0.6471 0.6879 0.9285 1.1844 1.1737 0.7888 0.8719 0.9024 0.8532 1.2466 1.1209 0.9809 1.0191 1.0777 1.2854 1.2903 1.3025 1.4189 1.2531 0.9672 1.3206 1.104 0.9598 0.8094 0.8414 0.8459 1.0681 1.0473 1.0402 0.8523 0.8639 1.1357 1.2108 pyridoxamine phosphate 0.4614 1.2695 0.8822 1.1793 1.4189 0.8104 1.4033 0.6185 1.1178 1.1681 0.5995 0.6654 quinolinate 0.8942 0.834 1 1.0301 0.7595 0.7595 0.7968 0.9945 1.366 1.3012 1.3276 1.9082 riboflavin (Vitamin B2) 3.7655 3.409 5.4919 3.3118 3.364 4.6664 1.1725 0.9835 0.9272 0.9468 1.1795 1.0791 1.0165 0.6664 0.4852 0.4373 0.4693 0.7279 1.384 0.8574 0.7517 1.061 0.7863 0.9425 1.1703 1.0603 0.9397 1.2669 1.1106 1.3434 1.386 0.7775 0.7034 0.7346 0.8931 0.8369 S-1-pyrroline-5-carboxylate 1.2246 1.5016 1.4998 1.1747 1.212 1.11 0.759 0.7226 0.6393 0.7473 1.0557 0.9443 2.2299 1.4762 1.4221 0.2516 1.3117 1.5886 0.9369 0.921 0.7863 0.8466 0.5333 0.7902 0.5345 1.6306 1 0.6155 0.5345 1.1759 1.6095 0.7875 0.8684 2.3476 0.8228 1.6912 saccharopine 1.8787 1.6942 1.6629 1.6918 1.9406 2.2542 0.2944 0.3233 0.2306 0.3371 0.2571 0.2343 2.9962 3.1892 2.2029 2.3343 2.2288 2.456 0.324 0.3174 0.298 0.3066 0.3331 0.3262 S-adenosylmethionine (SAM) 2.3388 2.1973 2.5086 2.3409 2.0886 3.1414 0.8557 0.8381 0.5161 0.6942 0.5294 0.5406 1.795 1.6658 1.1118 1.0014 0.9986 1.2857 1.0369 0.671 0.6866 0.7481 0.7756 0.7567 1.1038 0.9992 1.0008 0.8835 1.0434 0.9024 1.1111 0.7853 0.9741 0.9842 1.0984 1.1947 sarcosine 4.4271 4.4573 4.8828 4.5541 4.9213 6.2703 0.3732 0.4181 0.3133 0.2165 0.2922 0.2866 2.1255 1.9708 1.3716 1.1135 0.9619 1.4943 0.9789 0.825 0.6536 1.0211 0.7889 0.8866 S-carboxymethyl-L-cysteine 2.2076 1.748 2.1478 1.4037 1.7451 2.4446 0.8266 1.1052 0.5794 0.6594 0.5849 0.6776 1.6338 1.518 0.9772 0.9739 1.0132 1.5195 0.9715 0.9868 0.8039 0.8924 0.7508 1.3325 serine 1.3111 1.1701 1.264 1.0088 1.0549 1.3594 1.1869 1.3279 0.8643 0.9912 1.0363 0.9159 1.0367 0.9804 0.7233 0.7492 0.7507 0.86 1.0362 0.8875 0.927 0.9858 0.9537 1.1569 1.0033 1.0068 0.9801 1.0131 1.0947 1.2221 1.0782 0.8996 0.8741 0.832 0.7959 0.9967 serotonin 1.8957 2.0382 1.8115 1.9479 1.7537 2.6761 0.9397 0.9056 0.5766 0.7652 0.631 0.6109 1.2956 1.6625 0.8845 0.9678 0.9012 0.8806 1.098 1.2778 0.9731 1.0269 0.8034 1.0569 S-methylcysteine sulfoxide 1.8497 1.5548 1.8515 1.1137 0.8657 1.8989 0.2089 0.2089 0.2089 0.2089 0.2089 0.2089 1 0.4881 0.2089 0.2089 0.2428 0.5673 0.2089 0.2089 0.2089 0.2089 0.2089 0.2089 S-methylmethionine 0.9858 1.3261 0.7674 1.0264 1 1.2775 0.1804 0.1804 1.0614 0.1804 0.1804 0.1804 0.1804 0.1804 0.1804 0.1804 0.1804 0.1804 0.2217 0.1804 0.1804 0.1804 0.1804 0.1804 spermidine 3.7718 3.572 4.2099 3.477 3.6514 5.5635 0.7641 0.9201 0.6128 0.7432 0.6133 0.6195 1.3174 1.2489 0.8066 0.7744 0.8133 1.0453 1.0578 1.0141 0.9453 1.086 0.8956 0.9859 1.2078 1.027 1.0423 0.9411 1.1575 0.973 0.9544 0.872 0.9198 0.8346 1.0823 1.1903 spermine 1.161 1.0404 1 1.2454 1.2775 0.7986 0.5082 0.5082 0.6998 0.5082 0.5082 0.5919 stachydrine 1.0397 1.0653 1.0121 0.892 1.0039 0.9961 0.8482 0.799 0.8269 1.0096 0.7016 1.0842 succinylcarnitine (C4-DC) 0.6208 0.5911 0.9595 0.6436 0.7295 0.5911 1.6433 1 1.7467 1.5921 1.5944 2.289 taurine 2.7119 2.4748 2.7307 2.746 2.4677 3.297 0.8105 0.7504 0.5921 0.8112 0.6704 0.5988 1.5127 1.3673 0.9321 0.9104 0.8554 1.1299 0.9944 1.0062 0.7999 1.0984 0.8447 1.0056 1.051 0.9618 0.9591 0.9257 0.9459 1.0619 1.0875 1.0182 0.9818 0.8778 1.1257 1.3826 thiamin (Vitamin B1) 3.9721 3.0302 3.7555 3.2622 3.0397 4.3418 0.9781 1.1335 0.7476 0.8463 0.6939 0.6973 1.3593 1.425 0.892 0.9854 0.896 1.0259 1.0435 0.7797 0.7574 0.8062 0.9327 1.0146 1.4468 1.324 1.44 1.0496 1.4694 1.7594 0.8385 0.8141 0.6726 0.6383 0.9383 0.9504 thiamin monophosphate 0.4167 0.5341 0.2287 0.1479 0.2529 0.3515 0.7574 0.8138 0.7327 0.7791 1.1091 0.944 1.4245 1.4285 1.0531 1.016 1.2066 1.4763 1.0713 1.3326 1.3815 1.3346 0.984 1.2797 0.9388 0.7891 0.8324 1.0437 0.8126 0.9563 1.1091 0.9512 1.2109 1.1593 1.3924 1.5384 thioproline 1.4349 1.3207 1.3071 1.3561 1.2444 1.4587 0.8951 0.7687 0.5963 0.7649 0.6164 0.6113 1.2999 1.1732 0.9862 1.0138 1.0702 1.1349 1.0163 0.8735 0.8655 0.804 0.7864 0.9085 1.349 0.923 1.0377 0.7537 0.9449 1.1766 0.9592 0.91 1.1464 0.9623 1.5446 1.6168 threonine 2.7033 2.7322 2.2332 2.5404 2.6775 3.3717 0.596 0.699 0.5762 0.5665 0.5442 0.4998 1.5976 1.7508 1.0675 1.0996 1.0625 1.211 0.8757 0.8909 0.8308 0.835 0.7697 0.9375 1.1314 0.9366 1.0295 0.9286 1.024 1.2734 1.0988 0.976 0.8754 0.8206 0.9336 1.1001 tiglyl carnitine (C5) 2.8256 2.847 3.8215 3.1859 2.8367 4.0112 1.0616 0.9384 0.6773 0.7281 0.6088 0.564 2.0102 1.3008 1.1652 0.8919 0.9078 1.3608 1.3398 0.5977 0.6399 0.9052 0.8908 0.9098 0.819 0.9485 0.9006 0.7621 0.8551 0.7112 1.5377 1.0848 1.2378 1.3051 1.0515 1.1299 trigonelline (N'-methylnicotinate) 1.31 1.7797 1.3373 1.4172 1.1732 1.5055 0.9119 0.7648 0.7811 1.2344 0.6131 0.7661 0.2962 0.7442 0.4906 2.0911 1.0075 1.2319 0.709 0.7292 1.0448 1.2469 0.9925 0.9721 0.9998 0.8708 1.0674 0.8208 1.0002 1.0621 1.3175 0.6977 0.5882 0.9822 1.444 1.3851 trimethylamine N-oxide 1.0338 1.0822 1.0571 1.0367 1.0766 0.9578 0.8866 0.7935 0.8277 1.0203 0.9433 0.9797 tryptamine 0.9376 1.1603 1 0.7579 1.3201 2.3649 0.6446 2.1133 0.6395 0.7687 0.6395 0.6395 0.6395 0.6395 0.6395 0.6395 0.6395 0.6395 0.6395 1.1238 1.2283 0.6395 0.7701 0.6395 tryptophan 5.6455 5.8453 4.2489 4.5272 4.7107 5.7363 2.7446 3.6112 1.9521 2.7688 2.4691 2.2762 0.0176 0.0182 0.0158 0.0162 0.0166 0.0271 0.0471 0.0477 0.0466 0.0464 0.0364 0.0479 1.3254 1.0048 1.0233 0.9633 1.1111 1.2609 0.9952 0.8554 0.8635 0.7695 0.9395 1.1143 tryptophan betaine 1.1088 1.1909 0.9418 1.0582 1.0699 1.1686 0.8673 0.4227 0.4916 1.246 0.6415 0.8619 tryptophylglycine 0.4972 0.4972 0.4972 0.4972 0.4972 0.4972 0.4972 0.4972 0.558 1.0881 0.4972 0.4972 0.4972 0.995 0.4972 0.4972 0.4972 0.4972 1.0803 1.3947 1.3092 1.005 0.811 0.9605 2.0928 0.8384 1.4003 0.5066 1.1616 1.7692 0.4212 0.2801 0.5866 0.7775 5.7361 4.6387 tyrosine 1.7744 1.5291 1.4332 1.259 1.4159 1.7117 0.9486 1.2675 0.8211 0.906 1.0014 0.8774 1.5513 1.2558 1.003 0.8813 0.9372 1.153 0.9489 0.8015 0.8534 0.8481 0.9563 0.9986 1.1419 0.9553 0.9626 1.0374 1.1903 1.329 1.2011 0.785 0.7978 0.8511 0.8986 1.1276 UMP 1.3607 1.1651 1.4387 1.5556 1.5012 1.8213 1.0682 0.9098 0.9855 1.0145 0.9238 0.8632 1.4361 1.3385 0.949 1.0538 0.9177 1.0246 0.6495 0.7232 0.7169 0.6818 0.5687 0.7565 0.8808 0.8378 1.0151 0.964 0.8592 0.9759 1.1655 1.1333 1.1197 0.9849 1.1793 1.3534 uracil 2.3676 1.9109 2.421 1.9631 1.7976 2.5311 0.8404 0.8901 0.5728 0.7323 0.4726 0.4711 1.386 1.482 0.9158 1.079 1.0964 1.2327 1.1235 0.6823 0.7306 0.8525 0.921 0.7968 1.3604 1.2505 1.0901 0.9133 1.1532 1.3154 1.0754 0.9246 0.7431 0.622 0.5702 0.6892 urate 0.7368 0.5523 0.6712 0.9746 0.7544 0.6316 1.2934 1.0254 1.2474 1.5661 1.2417 1.4674 urea 0.9332 0.8432 0.7625 0.6581 0.8059 1.2138 0.9995 0.9777 0.7414 0.6349 0.6821 0.8303 1.117 1.0083 0.7813 1.0128 1.0005 1.1623 1.129 1.269 1.1816 1.031 1.0114 1.2724 valine 1.6206 1.41 1.3031 1.2167 1.2566 1.7189 0.899 1.2076 0.8296 0.9861 0.9322 0.9264 1.1856 1.2959 0.841 0.9601 0.912 1.0309 0.9933 0.9553 1.0067 0.9351 0.8932 1.0753 1.2196 1.0575 0.9872 0.9191 0.965 1.2855 1.059 1.0128 0.8691 0.8095 0.9696 1.1851 valylleucine 0.8502 0.5286 0.8212 0.5286 0.5286 1.4112 0.5286 1.1658 0.5286 0.5286 0.5286 0.9775 1.1225 1.2138 0.5286 0.5286 0.5286 0.5286 1.0225 0.5286 0.5286 0.5866 0.5286 0.5286 1.1105 0.5493 0.5493 0.5493 0.5493 0.8895 0.5493 0.5493 0.5493 0.7503 1.7931 1.9272 X - 10445 0.7687 0.6844 0.5781 0.6168 0.5783 0.715 1.93 1.6651 1.6586 1.3901 1.2313 1.6673 X - 11677 1.38 0.9741 1.2433 0.922 1.0885 1.2904 1.0109 0.8817 0.9233 0.8609 0.9891 1.2929 X - 11787 2.1574 2.4403 1.6895 1.9715 2.3307 2.9002 0.1019 0.1019 0.1019 0.1019 0.1019 0.1019 1.5524 1.6768 1 0.8152 1.034 0.9849 0.359 0.3032 0.2787 0.3362 0.3993 0.3421 X - 12100 2.3235 1.8403 2.4306 1.982 1.7748 2.8196 0.6001 0.5946 0.4031 0.3758 0.3528 0.3993 0.5157 0.4861 0.3393 0.3704 0.3537 0.4325 1.9953 1.4837 1.3999 1.5907 1.4948 1.7761 0.9697 0.8189 0.854 0.759 0.9127 0.9617 1.4651 1.1706 1.2787 1.0303 1.2521 1.4756 X - 12101 6.1065 5.4149 6.944 6.0251 5.2355 7.4847 0.599 0.5099 0.3542 0.6609 0.2995 0.2995 1.6713 1.1771 0.8361 0.9326 0.821 0.909 1.585 1 0.742 1.2276 1.1621 0.965 X - 12117 0.9787 0.5666 1.4717 0.2856 0.9958 0.2856 1.0877 1.1938 0.2856 0.2856 1.2044 0.2856 1.132 0.2856 0.9101 0.5284 0.2856 1.2369 1.0144 0.5975 0.6359 1.183 0.9097 1.0042 0.7895 0.7942 0.7895 1.0658 1.1182 0.7895 1.2951 0.9342 1.1868 1.3746 0.9338 0.928 X - 12127 0.9888 0.7275 0.8248 0.8049 0.7714 1.1847 1.2315 1.0937 1.0112 0.8923 0.6821 0.7204 1.1157 1.0714 0.7451 0.8416 0.7842 0.8116 2.0532 1.6883 1.5526 1.5122 1.3309 1.53 X - 12462 1.2013 0.8875 0.9928 0.8161 1.0265 1.2233 1.1117 0.8745 0.9537 0.8555 1.0072 1.063 X - 14056 1.5213 1.2841 1.6228 1.4966 1.4259 2.1258 0.9992 0.9583 0.6671 0.6575 0.5411 0.6866 1.5926 3.2909 1.0856 0.9339 1.0008 1.1974 1.1036 0.709 0.6839 0.7632 0.7032 0.964 1.7633 0.896 1.4212 1.8078 1.5516 2.1235 1.104 0.7028 0.7786 0.7192 0.8352 0.8325 X - 15161 0.5073 0.6144 0.4574 0.8252 0.7135 0.4988 1.7919 1.4949 1.9544 1.7135 1.1748 1.556 X - 21283 0.9092 0.7819 0.7098 1.0207 0.9095 0.8339 1.1517 0.9793 1.2582 1.4201 1.3242 1.4217 X - 23593 2.2414 2.3295 2.3131 2.0776 2.2939 2.6705 0.7589 0.7315 0.5137 0.6919 0.4189 0.544 1.5578 1.4576 0.9327 0.9974 0.9827 1.1119 1.21 1.0026 0.9008 1.0315 0.8838 0.9782 0.7926 0.8748 0.8861 0.8311 0.9757 0.8964 1.4723 1.0243 1.1454 1.0742 1.1343 1.2667 X - 23639 1.8903 2.9491 2.1196 2.571 2.6699 3.3504 0.2293 0.266 0.339 0.3003 0.3183 0.2462 1.8488 1.8853 1.0873 1.0988 1.2148 1.622 0.7567 0.9127 0.7409 0.7672 0.5158 0.7478 1.0787 0.6404 1.0008 0.8064 0.8503 0.9992 1.2472 0.8783 1.1396 1.3004 0.9945 1.2092 X - 23644 0.2447 0.9605 0.6865 1.0395 0.2447 0.2447 0.2447 0.2447 1.2751 2.0692 0.2447 0.2447 X - 23645 0.4301 0.6872 0.565 0.5881 0.633 0.7428 1.0665 0.8227 0.5481 0.9246 0.9617 1.0384 1.6587 1.3769 1.232 1.2276 0.9727 1.7064 1.1856 1.151 1.2468 1.1552 0.9813 1.0187 X - 23654 1.9623 0.9406 0.6412 2.2769 0.8098 0.9884 2.8383 0.783 2.3181 1.5594 0.9823 1.0116 X - 23665 2.1844 1.1061 2.6036 0.3536 1.1205 4.7188 0.7613 0.7921 0.819 0.6055 0.3536 0.8486 2.7317 4.3229 1.2895 1.1398 0.8939 0.837 0.6201 0.3536 0.3536 0.3536 0.3536 0.3536 X - 23739 5.2181 3.515 4.6901 5.2899 4.1588 5.0941 0.1383 0.0529 0.0505 0.1717 0.0505 0.0513 1.8264 1.858 1.2089 1.0139 0.8073 1 1.1447 0.3309 0.2225 0.4872 0.6307 0.3033 X - 23780 1.5761 1 0.7915 0.811 1.0511 0.785 0.785 0.785 1.1178 0.785 1.1797 0.8467 X - 24243 1.0682 0.9456 1.042 0.5585 0.6694 1.0596 0.8314 1.3874 0.958 0.6312 1.4387 1.3661 X - 24412 1.0024 0.9171 0.7634 0.9257 0.7764 1.0947 1.2021 1.2397 1.0648 0.8787 1.0273 0.9976 X - 24425 0.5649 1.3029 1.0099 1 1.4245 0.5649 0.8877 0.5649 0.5649 0.9824 0.5649 0.5649 X - 24475 1.2304 0.9012 0.4045 0.9089 1.4723 1.7634 1.1509 0.4045 1.3183 1 0.9678 0.9021 X - 24518 0.6769 0.7204 1.036 0.9688 0.9148 0.8119 0.8214 1.2379 1.0312 1.0457 1.1343 1.2595 X - 24697 0.9068 0.3103 0.4722 0.193 0.2978 0.5067 1.0932 1.4966 1.4271 1.1287 3.5065 3.6211 X - 24728 1.2836 0.9829 0.8684 1.0171 0.8712 0.922 1.8495 0.7229 0.9662 1.3495 1.0551 1.2016 X - 24729 1.0043 0.8157 0.824 0.8763 1.1011 1.1823 1.6112 1.6932 0.9269 0.9641 0.9957 1.1594 X - 24730 0.5961 0.4571 0.6206 0.4127 0.3781 0.4544 1.4543 1.4581 1.3794 1.5296 1.8823 2.0686 X - 24807 0.2881 0.3165 0.2881 1 0.6514 0.2881 2.9368 1.888 3.3526 2.8439 0.2881 0.2975 X - 25109 0.8459 0.9208 0.8528 1.41 1.5512 0.8097 0.9873 0.5943 1.1533 1.0127 1.0446 1.6556 X - 25491 0.7769 0.515 0.643 0.5341 0.1359 1.5509 1.0125 0.9875 1.1869 1.0723 1.4471 1.4718 X - 25563 1.7338 0.8348 1.3862 0.5411 1.1652 1.6075 0.5167 0.4369 0.6336 0.5616 2.0276 2.2504 X - 25828 0.8367 0.8744 0.7211 0.7685 0.7951 0.9856 1.0526 1.0144 1.2449 1.0267 1.2187 1.452 X - 25932 0.5246 0.4556 0.4962 0.5047 0.5009 0.5643 1.7699 1.4357 1.657 1.6029 1.693 2.0561 X - 25936 0.7336 0.4479 0.7249 0.6918 0.5561 0.4699 2.4177 1.6218 1.6151 1.2729 1.2664 1.6974 X - 26035 0.9747 0.9733 0.786 0.8762 1.0446 1.1176 1.1376 0.8122 1.0253 0.9329 1.3333 1.3379 xanthine 4.5083 3.8291 3.295 3.2605 2.4771 2.4205 1.0771 0.9171 0.3436 0.8047 0.3197 0.2142 1.939 3.0165 1.7558 1.1963 0.9431 0.7537 1.0569 0.7007 0.7062 0.87 0.8495 0.5749 0.8852 0.6305 0.7232 0.9372 0.902 0.9057 1.5174 1.0794 1.3532 1.0628 1.4651 1.6063 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER PATHWAY SUB PATHWAY COMP ID PLATFORM CHEMICAL ID RI MASS PUBCHEM CAS KEGG HMDB (N(1) + N(8))-acetylspermidine Amino Acid Polyamine Metabolism 57814 LC/MS Pos Early 100016038 3080 188.1757 123689;496 C00612,C01029 HMDB0001276,HMDB0002189 (R)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 43264 LC/MS Pos Early 100003926 2400 248.1493 53481617 HMDB0013127 (S)-3-hydroxybutyrylcarnitine Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 52984 LC/MS Pos Early 100009271 2340 248.1493 71464477 HMDB0013127 1-methyl-4-imidazoleacetate Amino Acid Histidine Metabolism 32350 LC/MS Pos Early 100001208 2064 141.0659 75810 2625-49-2 C05828 HMDB0002820 1-methyl-5-imidazoleacetate Amino Acid Histidine Metabolism 62946 LC/MS Pos Early 100002910 1989 141.0659 6451814 4200-48-0 HMDB04988 1-methyl-5-imidazolelactate Amino Acid Histidine Metabolism 64596 LC/MS Pos Early 100021478 1995 171.0764 2022510-60-5 1-methyladenine Nucleotide Purine Metabolism, Adenine containing 1527 LC/MS Pos Early 54 2133 150.0774 135398646 5142-22-3 C02216 HMDB0011599 1-methyladenosine Nucleotide Purine Metabolism, Adenine containing 15650 LC/MS Pos Early 1242 2120 282.1197 27476 15763-06-1 C02494 HMDB0003331 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Pos Early 100001051 2755 170.0924 92105 332-80-9 C01152 HMDB0000001 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27665 LC/MS Pos Early 55 1940 137.0709 457 1005-24-9 C02918 HMDB0000699 2-aminoadipate Amino Acid Lysine Metabolism 6146 LC/MS Pos Early 381 1912 162.0761 92136 542-32-5;1118-90-7 C00956 HMDB0000510 2'-deoxyadenosine Nucleotide Purine Metabolism, Adenine containing 1553 LC/MS Pos Early 211 2252 252.1091 13730 16373-93-6 C00559 HMDB0000101 2'-deoxyadenosine 5'-monophosphate Nucleotide Purine Metabolism, Adenine containing 46333 LC/MS Pos Early 100000485 1284 332.0755 12599 653-63-4 C00360 HMDB0000905 2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 15949 LC/MS Pos Early 100000125 2193 228.0979 13711 951-77-9 C00881 HMDB0000014 2-hydroxyglutarate Lipid Fatty Acid, Dicarboxylate 37253 LC/MS Pos Early 100002070 958 131.0339 43 40951-21-1 C02630 HMDB0059655 2-methylbutyrylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 45095 LC/MS Pos Early 100001509 3050 246.17 6426901 31023-25-3 HMDB0000378 2'-O-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 57554 LC/MS Pos Early 100010895 2411 258.1085 150971 2140-72-9 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 55072 LC/MS Pos Early 100002784 1760 174.0873 558 663193 C03771 HMDB0004225 3-amino-2-piperidone Amino Acid Urea cycle; Arginine and Proline Metabolism 62853 LC/MS Pos Early 100020361 2065 115.0866 5200225 1892-22-4 HMDB0000323 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 1566 LC/MS Pos Early 1114 2190 104.0706 64956 10569-72-9;214139-20-5 C05145 HMDB0002166 3-formylindole Xenobiotics Food Component/Plant 62863 LC/MS Pos Early 100020219 2736 146.06 10256 487-89-8 C08493 HMDB29737 3-hydroxyhexanoylcarnitine (1) Lipid Fatty Acid Metabolism (Acyl Carnitine, Hydroxy) 62557 LC/MS Pos Early 100020825 2918 276.1806 3-methoxytyrosine Amino Acid Tyrosine Metabolism 12017 LC/MS Pos Early 1342 2555 212.0917 9307 300-48-1 HMDB0001434 3-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35132 LC/MS Pos Early 100001466 2176 258.1085 14237477 21028-20-6 HMDB0240577 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Pos Early 100000042 2670 170.0924 64969 368-16-1 C01152 HMDB0000479 3-phosphoglycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1414 LC/MS Pos Early 132 590 187.0002 724 80731-10-8 C00597 HMDB0000807 3-phosphoserine Amino Acid Glycine, Serine and Threonine Metabolism 543 LC/MS Pos Early 133 591 186.0162 68841 407-41-0 C02532,C01005 HMDB0000272,HMDB0001721 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 3155 LC/MS Pos Early 1053 875 133.0608 111 462-88-4 C02642 HMDB0000026 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Pos Early 1113 1350 146.0812 18189 3025-96-5 C02946 HMDB0003681 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 15681 LC/MS Pos Early 100000096 2320 146.0924 500 463-003;463-00-3 C01035 HMDB0003464 4-hydroxyglutamate Amino Acid Glutamate Metabolism 40499 LC/MS Pos Early 100002544 1141 164.0554 439902 2485-33-8 C03079 HMDB0001344 4-imidazoleacetate Amino Acid Histidine Metabolism 32349 LC/MS Pos Early 100001207 2055 127.0502 96215 645-65-8 C02835 HMDB0002024 5'- GMP Nucleotide Purine Metabolism, Guanine containing 2849 LC/MS Pos Early 347 800 364.0653 6804 1333479 C00144 HMDB0001397 5-(2-Hydroxyethyl)-4-methylthiazole Cofactors and Vitamins Thiamine Metabolism 27673 LC/MS Pos Early 100000098 2310 144.0478 1136 137-00-8 C04294 HMDB0032985 5-(galactosylhydroxy)-L-lysine Amino Acid Lysine Metabolism 43582 LC/MS Pos Early 100002462 2755 325.1606 66995551 32448-36-5 5,6-dihydrothymine Nucleotide Pyrimidine Metabolism, Thymine containing 1418 LC/MS Pos Early 158 1280 129.0659 93556 696-04-8 C00906 HMDB0000079 5,6-dihydrouridine Nucleotide Pyrimidine Metabolism, Uracil containing 61833 LC/MS Pos Early 100001425 780 247.0925 94312 1361384 HMDB0000497 5-aminovalerate Amino Acid Lysine Metabolism 18319 LC/MS Pos Early 100000454 2220 118.0863 138 660-88-8 C00431 HMDB0003355 5-hydroxylysine Amino Acid Lysine Metabolism 15685 LC/MS Pos Early 100000054 2790 163.1077 3032849 13204-98-3 C16741 HMDB0000450 5-methylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 22119 LC/MS Pos Early 100000763 2227 258.1085 92918 2140-61-6 HMDB0000982 5-methylcytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 21106 LC/MS Pos Early 1049 2195 126.0662 65040 58366-64-6 C02376 HMDB0002894 5-methylnorleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 43546 LC/MS Pos Early 100004549 3116 146.1176 94817 31872-98-7 5-methylthioadenosine (MTA) Amino Acid Polyamine Metabolism 1419 LC/MS Pos Early 212 2752 298.0968 439176 2457-80-9 C00170 HMDB0001173 6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism 43231 LC/MS Pos Early 100004499 1432 144.0655 3014237 34622-39-4 HMDB0061705 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 35114 LC/MS Pos Early 100001456 2175 166.0723 135398679 578-76-7 C02242 HMDB0000897 acetylcarnitine (C2) Lipid Fatty Acid Metabolism (Acyl Carnitine, Short Chain) 32198 LC/MS Pos Early 100000802 2282 204.123 7045767 5080-50-2 C02571 HMDB0000201 adenine Nucleotide Purine Metabolism, Adenine containing 554 LC/MS Pos Early 880 2221 136.0618 190 73-24-5 C00147 HMDB0000034 adenosine Nucleotide Purine Metabolism, Adenine containing 555 LC/MS Pos Early 798 2169 268.104 60961 58-61-7 C00212 HMDB0000050 alanine Amino Acid Alanine and Aspartate Metabolism 1126 LC/MS Pos Early 811 1700 90.055 5950 56-41-7 C00041 HMDB0000161 alanylleucine Peptide Dipeptide 37093 LC/MS Pos Early 100001890 3055 203.139 259583 1638-60-4 HMDB0028691 AMP Nucleotide Purine Metabolism, Adenine containing 32342 LC/MS Pos Early 209 1013 348.0704 6083 149022-20-8 C00020 HMDB0000045 anserine Amino Acid Histidine Metabolism 15747 LC/MS Pos Early 100000044 2924 241.1295 112072 10030-52-1 C01262 HMDB0000194 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 1638 LC/MS Pos Early 231 2825 175.119 6322 1119-34-2 C00062 HMDB0000517 argininosuccinate Amino Acid Urea cycle; Arginine and Proline Metabolism 15497 LC/MS Pos Early 232 2745 291.1299 60150382 156637-58-0 C03406 HMDB0000052 asparagine Amino Acid Alanine and Aspartate Metabolism 512 LC/MS Pos Early 917 1225 133.0608 6267 70-47-3 C00152 HMDB0000168 aspartate Amino Acid Alanine and Aspartate Metabolism 443 LC/MS Pos Early 234 1165 134.0448 5960 56-84-8 C00049 HMDB0000191 benzoylcarnitine* Xenobiotics Chemical 43265 LC/MS Pos Early 100004555 3041 266.1387 105450-08-6 beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 55 LC/MS Pos Early 244 1905 90.055 239 56-41-7;107-95-9 C00099 HMDB0000056 beta-guanidinopropanoate Xenobiotics Food Component/Plant 35101 LC/MS Pos Early 100001411 2145 132.0768 67701 353-09-3 C03065 HMDB0013222 beta-hydroxyisovaleroylcarnitine Amino Acid Leucine, Isoleucine and Valine Metabolism 35433 LC/MS Pos Early 100001594 2584 262.1649 99159-87-2 betaine Amino Acid Glycine, Serine and Threonine Metabolism 3141 LC/MS Pos Early 799 1064 118.0863 247 107-43-7 C00719 HMDB0000043 betaine aldehyde Amino Acid Glycine, Serine and Threonine Metabolism 15499 LC/MS Pos Early 1219 1915 120.1019 249 7758-31-8 C00576 HMDB0001252 butyrylcarnitine (C4) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32412 LC/MS Pos Early 100001054 2860 232.1543 439829 25576-40-3 C02862 HMDB0002013 cadaverine Amino Acid Lysine Metabolism 15308 LC/MS Pos Early 100000110 3036 103.123 273 462-94-2;1476-39-7 C01672 HMDB0002322 carboxyethyl-GABA Amino Acid Glutamate Metabolism 40007 LC/MS Pos Early 100003260 2085 176.0917 2572 908055 HMDB0002201 carnitine Lipid Carnitine Metabolism 15500 LC/MS Pos Early 100000007 1978 162.1125 288 461-05-2 C00487,C00308 HMDB0000062 carnosine Amino Acid Histidine Metabolism 1768 LC/MS Pos Early 249 2942 227.1139 439224 305-84-0 C00386 HMDB0000033 C-glycosyltryptophan Amino Acid Tryptophan Metabolism 48782 LC/MS Pos Early 100006379 2700 367.15 10981970 180509-18-6 HMDB0240296 choline Lipid Phospholipid Metabolism 15506 LC/MS Pos Early 1256 1961 104.107 305 67-48-1 C00114 HMDB0000097 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 2132 LC/MS Pos Early 391 1520 176.103 9750 372-75-8 C00327 HMDB0000904 CMP Nucleotide Pyrimidine Metabolism, Cytidine containing 2372 LC/MS Pos Early 282 835 324.0591 6131 63-37-6 C00055 HMDB0000095 creatine Amino Acid Creatine Metabolism 27718 LC/MS Pos Early 1221 1947 132.0768 586 57-00-1 C00300 HMDB0000064 creatinine Amino Acid Creatine Metabolism 513 LC/MS Pos Early 275 2055 114.0662 588 60-27-5 C00791 HMDB0000562 cystathionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15705 LC/MS Pos Early 310 2270 223.0747 439258 535-34-2 C02291 HMDB0000099 cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1868 LC/MS Pos Early 800 1475 122.027 5862 52-90-4;56-89-3 C00097 HMDB0000574 cysteine-glutathione disulfide Amino Acid Glutathione Metabolism 35159 LC/MS Pos Early 100001437 2465 427.0952 3080690 13081-14-6 R00900 HMDB0000656 cysteinylglycine Amino Acid Glutathione Metabolism 35637 LC/MS Pos Early 278 2132 179.0485 439498 19246-18-5 C01419 HMDB0000078 cysteinylglycine disulfide* Amino Acid Glutathione Metabolism 62103 LC/MS Pos Early 100002466 2547 298.0526 22833544 70555-24-7 HMDB0000709 cystine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 56 LC/MS Pos Early 279 2000 241.0311 67678 56-89-3 C00491 HMDB0000192 cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 514 LC/MS Pos Early 827 2124 244.0928 6175 65-46-3 C00475 HMDB0000089 cytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 573 LC/MS Pos Early 881 2060 112.0505 597 71-30-7 C00380 HMDB0000630 dCMP Nucleotide Pyrimidine Metabolism, Cytidine containing 533 LC/MS Pos Early 298 975 308.0642 13945 1032-65-1 C00239 HMDB0001202 deoxycarnitine Lipid Carnitine Metabolism 36747 LC/MS Pos Early 100001662 2052 146.1176 22620 6249-56-5 C01181 HMDB0001161 diacetylchitobiose Carbohydrate Aminosugar Metabolism 35158 LC/MS Pos Early 100001492 790 425.1766 439544 35061-50-8 C01674 HMDB0003556 dimethylarginine (ADMA + SDMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 36808 LC/MS Pos Early 100001810 2850 203.1503 123831;169148 102783-24-4 C21189,C03626 HMDB0003334,HMDB0001539 dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 5086 LC/MS Pos Early 806 1104 104.0706 673 1118-68-9 C03626 HMDB0000092 ectoine Xenobiotics Chemical 35651 LC/MS Pos Early 100001635 1980 143.0815 126041 96702-03-3 C06231 ergothioneine Xenobiotics Food Component/Plant 37459 LC/MS Pos Early 100002154 850 230.0958 5351619 58511-63-0 C05570 HMDB0003045 formiminoglutamate Amino Acid Histidine Metabolism 43493 LC/MS Pos Early 100002500 1880 175.0713 439233 816-90-0 C00439 HMDB0000854 fructosyllysine Amino Acid Lysine Metabolism 46227 LC/MS Pos Early 100005373 2784 309.1656 9839580 21291-40-7 HMDB0034879 gamma-glutamyl-2-aminobutyrate Peptide Gamma-glutamyl Amino Acid 37092 LC/MS Pos Early 100001502 2380 233.1132 16869-42-4 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid 37063 LC/MS Pos Early 100001843 1986 219.0976 440103 5875-41-2 C03738 HMDB0029142 gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 55015 LC/MS Pos Early 100010901 2784 276.1554 65254 gamma-glutamylcitrulline* Peptide Gamma-glutamyl Amino Acid 62104 LC/MS Pos Early 100020241 1644 305.1456 gamma-glutamylcysteine Peptide Gamma-glutamyl Amino Acid 1778 LC/MS Pos Early 1036 2118 251.0696 123938 636-58-8 C00669 HMDB0001049 gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid 33934 LC/MS Pos Early 100001262 2725 276.1554 7015685 17105-15-6 HMDB0003869 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 36738 LC/MS Pos Early 331 1775 277.103 92865 1116-22-9 C05282 HMDB0011737 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 2730 LC/MS Pos Early 1140 1430 276.119 150914 10148-81-9 C05283 HMDB0011738 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid 33949 LC/MS Pos Early 100001294 1535 205.0819 100099 1948-29-4 HMDB0011667 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid 18245 LC/MS Pos Early 1235 2740 285.1194 7017195 37460-15-4 HMDB0029151 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid 34456 LC/MS Pos Early 100001485 2940 261.1445 22885096 HMDB0011170 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 18369 LC/MS Pos Early 1268 2991 261.1445 151023 2566-39-4 HMDB0011171 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid 44872 LC/MS Pos Early 100001313 2640 279.1009 7009567 17663-87-5 HMDB0029155 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 33422 LC/MS Pos Early 100000491 2992 295.1289 111299 7432-24-8 HMDB0000594 gamma-glutamylserine Peptide Gamma-glutamyl Amino Acid 54914 LC/MS Pos Early 100009231 1351 235.0925 22844748 5875-35-4 HMDB0029158 gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 33364 LC/MS Pos Early 100001314 1750 249.1081 76078708 5652-48-2 HMDB0029159 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid 2734 LC/MS Pos Early 1102 2518 311.1238 94340 7432-23-7 HMDB0011741 gamma-glutamylvaline Peptide Gamma-glutamyl Amino Acid 43829 LC/MS Pos Early 100001126 2700 247.1289 7015683 2746-34-1 HMDB0011172 glutamate Amino Acid Glutamate Metabolism 57 LC/MS Pos Early 561 1500 148.0604 33032 56-86-0 C00025,C00217 HMDB0000148 glutamate, gamma-methyl ester Amino Acid Glutamate Metabolism 33487 LC/MS Pos Early 100001103 2170 162.0761 68662 1499-55-4;1499-55-4 HMDB0061715 glutamine Amino Acid Glutamate Metabolism 53 LC/MS Pos Early 563 1291 147.0764 5961 56-85-9 C00064 HMDB0000641 glutamine_degradant* Partially Characterized Molecules Partially Characterized Molecules 46225 LC/MS Pos Early 100001540 1900 129.0659 2353-44-8 glutathione, oxidized (GSSG) Amino Acid Glutathione Metabolism 38783 LC/MS Pos Early 448 2667 307.0833 65359 103239-24-3 D00031,C00127 HMDB0003337 glutathione, reduced (GSH) Amino Acid Glutathione Metabolism 2127 LC/MS Pos Early 496 2000 308.0911 124886 70-18-8 D00014,C00051 HMDB0000125 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Pos Early 100000258 580 173.021 754 29849-82-9 C0093 HMDB0000126 glycerophosphoethanolamine Lipid Phospholipid Metabolism 37455 LC/MS Pos Early 100001620 659 216.0632 123874 33049-08-0 C01233 HMDB0000114 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 15990 LC/MS Pos Early 100000269 672 258.1101 71920 28319-77-9 C00670 HMDB0000086 glycerophosphoserine* Lipid Phospholipid Metabolism 57404 LC/MS Pos Early 100015666 577 260.053 3081457 glycine Amino Acid Glycine, Serine and Threonine Metabolism 58 LC/MS Pos Early 340 1375 76.0393 750 56-40-6 C00037 HMDB0000123 glycylisoleucine Peptide Dipeptide 36659 LC/MS Pos Early 100001790 3002 189.1234 259613 19461-38-2 HMDB0028844 glycylleucine Peptide Dipeptide 34398 LC/MS Pos Early 100001258 3059 189.1234 92843 869-19-2 C02155 HMDB0000759 glycylvaline Peptide Dipeptide 18357 LC/MS Pos Early 100000487 2734 175.1077 2724807 1963-21-9 HMDB0028854 guanidinoacetate Amino Acid Creatine Metabolism 43802 LC/MS Pos Early 344 1937 118.0611 763 352-97-6 C00581 HMDB0000128 guanine Nucleotide Purine Metabolism, Guanine containing 32352 LC/MS Pos Early 172 2032 152.0567 135398634 73-40-5 C00242 HMDB0000132 hexanoylcarnitine (C6) Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 32328 LC/MS Pos Early 100000781 3358 260.1856 6426853 6920-35-0 HMDB0000756 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 22137 LC/MS Pos Early 100000961 2882 189.1346 9085 156-86-5 C01924 HMDB0000670 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 22138 LC/MS Pos Early 100000963 1908 190.1186 65072 1190-49-4 C02427 HMDB0000679 homocysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15128 LC/MS Pos Early 311 2155 136.0427 778 454-29-5 C00155 HMDB0000742 homostachydrine* Xenobiotics Food Component/Plant 33009 LC/MS Pos Early 100001550 1750 158.1176 441447 1195-94-4 C08283 HMDB0033433 hydroxyasparagine Amino Acid Alanine and Aspartate Metabolism 62060 LC/MS Pos Early 100020205 1149 149.0557 15991574 C20631 HMDB32332 hydroxy-N6,N6,N6-trimethyllysine* Amino Acid Lysine Metabolism 62959 LC/MS Pos Early 100021123 2759 205.1547 hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 32306 LC/MS Pos Early 1001 1064 132.0655 5810 51-35-4 C01157 HMDB0000725 hypotaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 590 LC/MS Pos Early 358 724 110.027 107812 300-84-5 C00519 HMDB0000965 imidazole lactate Amino Acid Histidine Metabolism 15716 LC/MS Pos Early 100000263 2040 157.0608 793 14403-45-3 C05568 HMDB0002320 imidazole propionate Amino Acid Histidine Metabolism 40730 LC/MS Pos Early 100003434 2263 141.0659 70630 1074-59-5 HMDB0002271 inosine 5'-monophosphate (IMP) Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 2133 LC/MS Pos Early 362 650 349.0544 8582 4691-65-0 C00130 HMDB0000175 isobutyrylcarnitine (C4) Amino Acid Leucine, Isoleucine and Valine Metabolism 33441 LC/MS Pos Early 100001055 2810 232.1543 168379 25518-49-4 HMDB0000736 isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1125 LC/MS Pos Early 376 2800 132.1019 6306 73-32-5 C16424,C00407,C06418 HMDB0000172 isoleucylhydroxyproline* Peptide Dipeptide Derivative 63051 LC/MS Pos Early 100021262 2707 245.1496 61158802 HMDB0028908 isovalerylcarnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 34407 LC/MS Pos Early 100001393 3085 246.17 169235 31023-24-2 C20826 HMDB0000688 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Pos Early 98 2385 190.0499 3845 492-27-3 C01717 HMDB0000715 kynurenine Amino Acid Tryptophan Metabolism 15140 LC/MS Pos Early 100000265 2739 209.0921 161166 2922-83-0 C00328 HMDB0000684 lanthionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42002 LC/MS Pos Early 100003892 1730 209.0591 98504 468821 leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 60 LC/MS Pos Early 397 2864 132.1019 6106 61-90-5 C00123 HMDB0000687 leucylglutamine* Peptide Dipeptide 48189 LC/MS Pos Early 100003183 2620 260.1605 4305457 HMDB0028927 leucylglycine Peptide Dipeptide 40045 LC/MS Pos Early 100003185 2778 189.1234 79070 686-50-0 HMDB0028929 lysine Amino Acid Lysine Metabolism 1301 LC/MS Pos Early 407 2850 147.1128 5962 56-87-1 C00047,C00739 HMDB0003405 methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1302 LC/MS Pos Early 415 2526 150.0583 6137 63-68-3 C00073 HMDB0000696 methionine sulfone Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 44878 LC/MS Pos Early 100004635 1250 182.0482 69961 820-10-0 HMDB0062174 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Pos Early 100000039 1272 166.0533 158980 3226-65-1 C02989 HMDB0002005 methylphosphate Nucleotide Purine and Pyrimidine Metabolism 37070 LC/MS Pos Early 100001805 544 112.9998 13130 7023-27-0 HMDB61711 N,N,N-trimethyl-5-aminovalerate Amino Acid Lysine Metabolism 57687 LC/MS Pos Early 100015962 2186 160.1332 14274897 N,N,N-trimethyl-alanylproline betaine (TMAP) Amino Acid Urea cycle; Arginine and Proline Metabolism 62947 LC/MS Pos Early 100020217 2470 229.1547 HMDB0240365 N,N-dimethyl-5-aminovalerate Amino Acid Lysine Metabolism 62819 LC/MS Pos Early 100020842 2290 146.1176 N,N-dimethyl-pro-pro Peptide Modified Peptides 64571 LC/MS Pos Early 100022041 2500 241.1547 N1-methylinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 48351 LC/MS Pos Early 100001409 1430 283.1037 650095 20245-33-4 HMDB0002721 N2,N2-dimethylguanosine Nucleotide Purine Metabolism, Guanine containing 35137 LC/MS Pos Early 100001412 2210 312.1303 135501639 2140-67-2 HMDB0004824 N4-acetylcytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 35130 LC/MS Pos Early 100001413 1580 286.1034 107461 3768-18-1 HMDB0005923 N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 1498 LC/MS Pos Early 189 2825 189.1598 440120 23284-33-5 C03793 HMDB0001325 N6,N6-dimethyllysine Amino Acid Lysine Metabolism 62862 LC/MS Pos Early 100020417 2831 175.1441 193344 2259-86-1 C05545 HMDB0013287 N6-methyllysine Amino Acid Lysine Metabolism 62860 LC/MS Pos Early 100003415 2831 161.1285 164795 1188-07-4 C02728 HMDB0002038 N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 33953 LC/MS Pos Early 100001266 2245 217.1295 67427 155-84-0 C02562 HMDB0004620 N-acetylasparagine Amino Acid Alanine and Aspartate Metabolism 33942 LC/MS Pos Early 100001257 785 175.0713 99715 4033-40-3 HMDB0006028 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism 22185 LC/MS Pos Early 100000787 880 176.0554 65065 997-55-7;997-55-7 C01042 HMDB0000812 N-acetylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1586 LC/MS Pos Early 1107 1416 164.0376 12035 616-91-1 C06809 HMDB0001890 N-acetylglucosamine/N-acetylgalactosamine Carbohydrate Aminosugar Metabolism 46539 LC/MS Pos Early 100006435 715 222.0972 84265;439174 C01074 HMDB0000212,HMDB0000215 N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 48149 LC/MS Pos Early 1215 1212 336.1402 123826 2776-93-4 C04540 HMDB0000489 N-acetylglutamate Amino Acid Glutamate Metabolism 15720 LC/MS Pos Early 100000282 1050 190.071 70914 1430871 C00624 HMDB0001138 N-acetylglutamine Amino Acid Glutamate Metabolism 33943 LC/MS Pos Early 100001253 845 189.087 182230 2490-97-3 C02716 HMDB0006029 N-acetylglycine Amino Acid Glycine, Serine and Threonine Metabolism 27710 LC/MS Pos Early 100001006 826 118.0499 10972 543-24-8 HMDB0000532 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Pos Early 100001293 2065 198.0873 75619 39145-52-3 C02997 HMDB0032055 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 33967 LC/MS Pos Early 100001276 2600 174.1125 306109 3077-46-1 HMDB0061684 N-acetyl-isoputreanine Amino Acid Polyamine Metabolism 62309 LC/MS Pos Early 100020487 2305 203.139 131802901 N-acetylmethionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 45428 LC/MS Pos Early 100005463 880 208.0638 11902949 108646-71-5 N-acetylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 34387 LC/MS Pos Early 100001334 1695 158.0812 322640 1074-79-9 HMDB0094701 N-acetylputrescine Amino Acid Polyamine Metabolism 37496 LC/MS Pos Early 192 2230 131.1179 122356 18233-70-0 C02714 HMDB0002064 N-glycolylneuraminate Carbohydrate Aminosugar Metabolism 37123 LC/MS Pos Early 100001491 636 326.1082 123802 1113-83-3 C03410 HMDB0000833 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 594 LC/MS Pos Early 432 1942 123.0553 936 98-92-0 C00153 HMDB0001406 nicotinamide ribonucleotide (NMN) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 22152 LC/MS Pos Early 1312 766 335.0639 14180 1094-61-7 C00455 HMDB0000229 nicotinamide riboside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 33013 LC/MS Pos Early 100001310 2040 255.0976 439924 1341-23-7 C03150 HMDB0000855 N-methyl-GABA Amino Acid Glutamate Metabolism 39577 LC/MS Pos Early 100003152 2109 118.0863 70703 1119-48-8 C15987 N-methylpipecolate Xenobiotics Bacterial/Fungal 47101 LC/MS Pos Early 100005383 1932 144.1019 11286529 41447-17-0 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 37431 LC/MS Pos Early 100001956 1335 130.0863 643474 475-11-6 HMDB0094696 N-monomethylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 43586 LC/MS Pos Early 100004488 2845 189.1346 132862 53308-83-1 C03884 HMDB0029416 O-methyltyrosine Amino Acid Tyrosine Metabolism 37451 LC/MS Pos Early 100002078 2790 196.0968 441350;2723935 1080-06-4 D00762 HMDB0014903 ophthalmate Amino Acid Glutathione Metabolism 34592 LC/MS Pos Early 100001311 2085 290.1347 7018721 495-27-2 HMDB0005765 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 1493 LC/MS Pos Early 444 2800 133.0972 6262 3184-13-2 C00077 HMDB0000214 oxindolylalanine Amino Acid Tryptophan Metabolism 64568 LC/MS Pos Early 100022120 2756 221.0921 20977764 pantothenate (Vitamin B5) Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Pos Early 1024 1667 220.118 6613 137-08-6 C00864 HMDB0000210 phenylacetylglycine Peptide Acetylated Peptides 33945 LC/MS Pos Early 100001275 2317 194.0812 68144 500-98-1 C05598 HMDB0000821 phenylalanine Amino Acid Phenylalanine Metabolism 64 LC/MS Pos Early 460 2878 166.0863 6140 63-91-2 C00079 HMDB0000159 phenylalanylalanine Peptide Dipeptide 41374 LC/MS Pos Early 100003589 2909 237.1234 5488196 3918-87-4 HMDB0028988 phenylalanylglycine Peptide Dipeptide 41370 LC/MS Pos Early 100003588 2898 223.1077 6992304 721-90-4 HMDB0028995 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Pos Early 461 576 98.9842 1061 7664-38-2 C00009 HMDB0001429 phosphocholine Lipid Phospholipid Metabolism 34396 LC/MS Pos Early 267 700 184.0733 1014 72556-74-2 C00588 HMDB0001565 phosphoethanolamine (PE) Lipid Phospholipid Metabolism 1600 LC/MS Pos Early 1026 700 142.0264 1015 1071-23-4 C00346 HMDB0000224 pipecolate Amino Acid Lysine Metabolism 1444 LC/MS Pos Early 1025 2200 130.0863 4043-87-2 proline Amino Acid Urea cycle; Arginine and Proline Metabolism 1898 LC/MS Pos Early 480 1603 116.0706 145742;614;8988 147-85-3 C00148,C000763 HMDB0000162,HMDB0003411 prolylglycine Peptide Dipeptide 40703 LC/MS Pos Early 100003674 2136 173.0921 6426709 2578-57-6 HMDB0011178 prolylhydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 35127 LC/MS Pos Early 100001167 2128 229.1183 11902893 18684-24-7 HMDB0006695 propionylcarnitine (C3) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 32452 LC/MS Pos Early 100001162 2590 218.1387 107738 17298-37-2 C03017 HMDB0000824 pterin Cofactors and Vitamins Pterin Metabolism 43023 LC/MS Pos Early 100004216 1805 164.0567 135398660 22363-60-4 C00715 HMDB0000802 putrescine Amino Acid Polyamine Metabolism 1408 LC/MS Pos Early 49 3027 89.1073 1045 110-60-1 C00134 HMDB0001414 pyridoxal Cofactors and Vitamins Vitamin B6 Metabolism 1651 LC/MS Pos Early 491 2343 168.0655 1050 65-22-5 C00250 HMDB0001545 pyridoxamine Cofactors and Vitamins Vitamin B6 Metabolism 2150 LC/MS Pos Early 568 2975 169.0972 1052 58052-48-5 C00534 HMDB0001431 pyridoxamine phosphate Cofactors and Vitamins Vitamin B6 Metabolism 3138 LC/MS Pos Early 493 1932 249.0635 1053 529-96-4 C00647 HMDB0001555 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1899 LC/MS Pos Early 182 845 168.0291 1066 89-00-9 C03722 HMDB0000232 riboflavin (Vitamin B2) Cofactors and Vitamins Riboflavin Metabolism 1827 LC/MS Pos Early 500 2292 377.1456 493570 83-88-5 C00255 HMDB0000244 S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism 42370 LC/MS Pos Early 35 1528 114.055 11966181 2906-39-0 C04322 HMDB0001301 saccharopine Amino Acid Lysine Metabolism 1495 LC/MS Pos Early 392 2530 277.1394 160556 997-68-2 C00449 HMDB0000279 S-adenosylmethionine (SAM) Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 15915 LC/MS Pos Early 1263 3002 399.1445 34755 24346-00-7;86867-01-8;86867-0108 C00019 HMDB0001185 sarcosine Amino Acid Glycine, Serine and Threonine Metabolism 1516 LC/MS Pos Early 1023 1280 90.055 1088 107-97-1 C00213 HMDB0000271 S-carboxymethyl-L-cysteine Xenobiotics Drug - Other 47897 LC/MS Pos Early 100002324 1490 180.0325 193653 638-23-3 C03727 HMDB0029415 serine Amino Acid Glycine, Serine and Threonine Metabolism 1648 LC/MS Pos Early 503 1239 106.0499 5951 56-45-1 C00065 HMDB0000187 serotonin Amino Acid Tryptophan Metabolism 2342 LC/MS Pos Early 504 2550 177.1022 5202 153-98-0 C00780 HMDB0000259 S-methylcysteine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 43378 LC/MS Pos Early 100002927 900 152.0376 82142 6853-87-8 HMDB0029432 S-methylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 38127 LC/MS Pos Early 100002183 2555 164.074 458 582174 C05319 HMDB0038670 spermidine Amino Acid Polyamine Metabolism 485 LC/MS Pos Early 50 3355 146.1652 1102 124-20-9 C00315 HMDB0001257 spermine Amino Acid Polyamine Metabolism 603 LC/MS Pos Early 507 3350 203.223 1103 71-44-3 C00750 HMDB0001256 stachydrine Xenobiotics Food Component/Plant 34384 LC/MS Pos Early 100001296 1440 144.1019 115244 4136-37-2 C10172 HMDB0004827 succinylcarnitine (C4-DC) Energy TCA Cycle 37058 LC/MS Pos Early 100001948 2291 262.1285 71464481 256928-74-2 HMDB0061717 taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2125 LC/MS Pos Early 512 660 126.022 1123 107-35-7 C00245 HMDB0000251 thiamin (Vitamin B1) Cofactors and Vitamins Thiamine Metabolism 5341 LC/MS Pos Early 873 3050 265.1118 1130 59-43-8 DG00125,C00378,D08580 HMDB0000235 thiamin monophosphate Cofactors and Vitamins Thiamine Metabolism 15798 LC/MS Pos Early 523 2378 345.0781 1131;3382778 532-40-1 C01081 HMDB0002666 thioproline Xenobiotics Chemical 53231 LC/MS Pos Early 100009232 1250 134.027 93176 34592-47-4 threonine Amino Acid Glycine, Serine and Threonine Metabolism 1284 LC/MS Pos Early 564 1514 120.0655 6288 72-19-5 C00188 HMDB0000167 tiglyl carnitine (C5) Amino Acid Leucine, Isoleucine and Valine Metabolism 35428 LC/MS Pos Early 100001597 2962 244.1543 22833596 64191-86-2 HMDB0002366 trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 32401 LC/MS Pos Early 100001092 1388 138.055 5570 535-83-1 C01004 HMDB0000875 trimethylamine N-oxide Lipid Phospholipid Metabolism 40406 LC/MS Pos Early 100003397 2100 76.0757 1145 1184-78-7 C01104 HMDB0000925 tryptamine Amino Acid Tryptophan Metabolism 6104 LC/MS Pos Early 1095 3062 161.1073 1150 61-54-1 C00398 HMDB0000303 tryptophan Amino Acid Tryptophan Metabolism 54 LC/MS Pos Early 565 2986 205.0972 6305 73-22-3 C00078 HMDB0000929 tryptophan betaine Amino Acid Tryptophan Metabolism 37097 LC/MS Pos Early 100001743 2673 247.1441 442106 20671-76-5 C09213 HMDB0061115 tryptophylglycine Peptide Dipeptide 43028 LC/MS Pos Early 100003609 2930 262.1186 263471 7360-09-0 HMDB0029083 tyrosine Amino Acid Tyrosine Metabolism 1299 LC/MS Pos Early 815 2430 182.0812 6057 60-18-4 C00082 HMDB0000158 UMP Nucleotide Pyrimidine Metabolism, Uracil containing 2856 LC/MS Pos Early 869 590 325.0432 6030 3387-36-8 C00105 HMDB0000288 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Pos Early 825 827 113.0346 1174 66-22-8 C00106 HMDB0000300 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Pos Early 1134 776 169.0356 1175 69-93-2;120K5305 C00366 HMDB0000289 urea Amino Acid Urea cycle; Arginine and Proline Metabolism 1670 LC/MS Pos Early 533 700 121.072 1176 57-13-6 C00086 HMDB0000294 valine Amino Acid Leucine, Isoleucine and Valine Metabolism 1649 LC/MS Pos Early 566 2479 118.0863 6287 72-18-4 C00183 HMDB0000883 valylleucine Peptide Dipeptide 39994 LC/MS Pos Early 100003210 3138 231.1703 352039 22906-55-4 HMDB0029131 X - 10445 47680 LC/MS Pos Early X - 11677 47607 LC/MS Pos Early X - 11787 33132 LC/MS Pos Early X - 12100 47687 LC/MS Pos Early X - 12101 47642 LC/MS Pos Early X - 12117 47695 LC/MS Pos Early X - 12127 47702 LC/MS Pos Early X - 12462 46620 LC/MS Pos Early X - 14056 46632 LC/MS Pos Early X - 15161 47620 LC/MS Pos Early X - 21283 46285 LC/MS Pos Early X - 23593 49469 LC/MS Pos Early X - 23639 49515 LC/MS Pos Early X - 23644 49521 LC/MS Pos Early X - 23645 49522 LC/MS Pos Early X - 23654 49531 LC/MS Pos Early X - 23665 49542 LC/MS Pos Early X - 23739 49637 LC/MS Pos Early X - 23780 49679 LC/MS Pos Early X - 24243 52286 LC/MS Pos Early X - 24412 52641 LC/MS Pos Early X - 24425 52655 LC/MS Pos Early X - 24475 52792 LC/MS Pos Early X - 24518 52839 LC/MS Pos Early X - 24697 53125 LC/MS Pos Early X - 24728 53157 LC/MS Pos Early X - 24729 53158 LC/MS Pos Early X - 24730 53159 LC/MS Pos Early X - 24807 54835 LC/MS Pos Early X - 25109 61682 LC/MS Pos Early X - 25491 62925 LC/MS Pos Early X - 25563 63098 LC/MS Pos Early X - 25828 63634 LC/MS Pos Early X - 25932 63836 LC/MS Pos Early X - 25936 63840 LC/MS Pos Early X - 26035 64248 LC/MS Pos Early xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3147 LC/MS Pos Early 1004 1032 153.0407 1188 69-89-6 C00385 HMDB0000292 METABOLITES_END #END