#METABOLOMICS WORKBENCH jeetp_20220803_093224 DATATRACK_ID:3381 STUDY_ID:ST002271 ANALYSIS_ID:AN003712 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Glucose metabolism during Xenopus Regeneration PR:PROJECT_SUMMARY Targeted metabolomics of Xenopus tropicalis to study glucose metabolism during PR:PROJECT_SUMMARY regeneration PR:INSTITUTE University of Washington PR:DEPARTMENT Biochemistry PR:LABORATORY Wills Lab PR:LAST_NAME Patel PR:FIRST_NAME Jeet PR:ADDRESS 1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA PR:EMAIL pateljeet1224@gmail.com PR:PHONE 2065431748 PR:FUNDING_SOURCE Royalty Research Fund, 1R01NS099124 from NINDS PR:DOI http://dx.doi.org/10.21228/M81Q5B #STUDY ST:STUDY_TITLE Xenopus tropicalis regeneration timecourse ST:STUDY_SUMMARY To identify changes in metabolites that correlate with progression of tail ST:STUDY_SUMMARY regeneration, we collected a timecourse of tissues containing 250 um of tissue ST:STUDY_SUMMARY anterior to the wound site as well as all regenerating tissue at 0, 3, and 24 ST:STUDY_SUMMARY hours post amputation. We also collected the posterior 500 um of the developing ST:STUDY_SUMMARY tail to represent the metabolic profile of uninjured tissues. Tissues from 25 ST:STUDY_SUMMARY individuals were collected and frozen in more than 5-8 minutes per replicate ST:STUDY_SUMMARY before processing as in the methods. 104 metabolites were identified in these ST:STUDY_SUMMARY samples and relative peak intensities were compared to identify changes in ST:STUDY_SUMMARY abundance corresponding to regeneration. 42 differentially abundant metabolites ST:STUDY_SUMMARY were found using MetaboAnalyst, the majority of which were increased 24 hours ST:STUDY_SUMMARY post amputation. Further investigation of these 24 hours post amputation ST:STUDY_SUMMARY enriched metabolites revealed that these metabolites were largely associated ST:STUDY_SUMMARY with increased growth and nucleotide metabolism. This finding is in line with ST:STUDY_SUMMARY the growth of new tissue seen at this timepoint and also suggests that ST:STUDY_SUMMARY generation of nucleotides are a major factor in sustaining this growth. ST:INSTITUTE University of Washington ST:LAST_NAME Patel ST:FIRST_NAME Jeet ST:ADDRESS 1705 NE Pacific St., HSB J-Wing, J405, Seattle, Washington, 98195, USA ST:EMAIL pateljeet1224@gmail.com ST:PHONE 2065431748 ST:SUBMIT_DATE 2022-08-03 #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Xenopus tropicalis SU:AGE_OR_AGE_RANGE Stage 41-43 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 21 0hpa_B Timepoint:0hpa Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-21_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-21_NEG.mzML SUBJECT_SAMPLE_FACTORS 28 0hpa_G Timepoint:0hpa Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-28_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-28_NEG.mzML SUBJECT_SAMPLE_FACTORS 11 0hpa_K Timepoint:0hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-11_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-11_NEG.mzML SUBJECT_SAMPLE_FACTORS 35 0hpa_L Timepoint:0hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-35_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-35_NEG.mzML SUBJECT_SAMPLE_FACTORS 16 0hpa_M Timepoint:0hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-16_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-16_NEG.mzML SUBJECT_SAMPLE_FACTORS 24 0hpa_O Timepoint:0hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-24_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-24_NEG.mzML SUBJECT_SAMPLE_FACTORS 2 0hpa_P Timepoint:0hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-2_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-2_NEG.mzML SUBJECT_SAMPLE_FACTORS 31 0hpa_R Timepoint:0hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-31_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-31_NEG.mzML SUBJECT_SAMPLE_FACTORS 27 0hpa_S Timepoint:0hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-27_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-27_NEG.mzML SUBJECT_SAMPLE_FACTORS 25 0hpa_T Timepoint:0hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-25_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-25_NEG.mzML SUBJECT_SAMPLE_FACTORS 37 24hpa_K Timepoint:24hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-37_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-37_NEG.mzML SUBJECT_SAMPLE_FACTORS 20 24hpa_L Timepoint:24hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-20_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-20_NEG.mzML SUBJECT_SAMPLE_FACTORS 32 24hpa_M Timepoint:24hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-32_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-32_NEG.mzML SUBJECT_SAMPLE_FACTORS 22 24hpa_O Timepoint:24hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-22_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-22_NEG.mzML SUBJECT_SAMPLE_FACTORS 5 24hpa_P Timepoint:24hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-5_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-5_NEG.mzML SUBJECT_SAMPLE_FACTORS 10 24hpa_R Timepoint:24hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-10_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-10_NEG.mzML SUBJECT_SAMPLE_FACTORS 8 24hpa_S Timepoint:24hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-8_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-8_NEG.mzML SUBJECT_SAMPLE_FACTORS 17 24hpa_T Timepoint:24hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-17_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-17_NEG.mzML SUBJECT_SAMPLE_FACTORS 12 3hpa_B Timepoint:3hpa Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-12_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-12_NEG.mzML SUBJECT_SAMPLE_FACTORS 23 3hpa_G Timepoint:3hpa Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-23_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-23_NEG.mzML SUBJECT_SAMPLE_FACTORS 26 3hpa_K Timepoint:3hpa Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-26_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-26_NEG.mzML SUBJECT_SAMPLE_FACTORS 4 3hpa_L Timepoint:3hpa Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-4_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-4_NEG.mzML SUBJECT_SAMPLE_FACTORS 9 3hpa_M Timepoint:3hpa Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-9_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-9_NEG.mzML SUBJECT_SAMPLE_FACTORS 18 3hpa_O Timepoint:3hpa Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-18_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-18_NEG.mzML SUBJECT_SAMPLE_FACTORS 30 3hpa_P Timepoint:3hpa Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-30_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-30_NEG.mzML SUBJECT_SAMPLE_FACTORS 14 3hpa_R Timepoint:3hpa Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-14_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-14_NEG.mzML SUBJECT_SAMPLE_FACTORS 6 3hpa_S Timepoint:3hpa Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-6_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-6_NEG.mzML SUBJECT_SAMPLE_FACTORS 7 3hpa_T Timepoint:3hpa Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-7_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-7_NEG.mzML SUBJECT_SAMPLE_FACTORS 29 Tips_B Timepoint:Tips Replicate_ID=B; RAW_FILE_NAME=2021-10-15_Wills-38-29_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-29_NEG.mzML SUBJECT_SAMPLE_FACTORS 33 Tips_G Timepoint:Tips Replicate_ID=G; RAW_FILE_NAME=2021-10-15_Wills-38-33_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-33_NEG.mzML SUBJECT_SAMPLE_FACTORS 15 Tips_K Timepoint:Tips Replicate_ID=K; RAW_FILE_NAME=2021-10-15_Wills-38-15_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-15_NEG.mzML SUBJECT_SAMPLE_FACTORS 19 Tips_L Timepoint:Tips Replicate_ID=L; RAW_FILE_NAME=2021-10-15_Wills-38-19_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-19_NEG.mzML SUBJECT_SAMPLE_FACTORS 3 Tips_M Timepoint:Tips Replicate_ID=M; RAW_FILE_NAME=2021-10-15_Wills-38-3_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-3_NEG.mzML SUBJECT_SAMPLE_FACTORS 13 Tips_O Timepoint:Tips Replicate_ID=O; RAW_FILE_NAME=2021-10-15_Wills-38-13_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-13_NEG.mzML SUBJECT_SAMPLE_FACTORS 38 Tips_P Timepoint:Tips Replicate_ID=P; RAW_FILE_NAME=2021-10-15_Wills-38-38_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-38_NEG.mzML SUBJECT_SAMPLE_FACTORS 1 Tips_R Timepoint:Tips Replicate_ID=R; RAW_FILE_NAME=2021-10-15_Wills-38-1_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-1_NEG.mzML SUBJECT_SAMPLE_FACTORS 34 Tips_S Timepoint:Tips Replicate_ID=S; RAW_FILE_NAME=2021-10-15_Wills-38-34_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-34_NEG.mzML SUBJECT_SAMPLE_FACTORS 36 Tips_T Timepoint:Tips Replicate_ID=T; RAW_FILE_NAME=2021-10-15_Wills-38-36_POS.mzML; RAW_FILE_NAME=2021-10-15_Wills-38-36_NEG.mzML #COLLECTION CO:COLLECTION_SUMMARY Tadpoles were anesthetized with 0.05% MS-222 in 1/9x MR and tested for response CO:COLLECTION_SUMMARY to touch prior to tissue collection. For uninjured tips (Tips), a sterilized CO:COLLECTION_SUMMARY scalpel was used to amputate 500µm of the posterior tip. For 0 hours post CO:COLLECTION_SUMMARY amputation (hpa) samples, the posterior third of the tail was amputated followed CO:COLLECTION_SUMMARY by collection of tail tissue 250µm anterior to the initial wound. For 3 and CO:COLLECTION_SUMMARY 24hpa, 250µm of tissue, including the regenerating tissue, was collected. 10 CO:COLLECTION_SUMMARY replicates of 25 tails (8 replicates for the 24hpa timepoint) were collected. CO:COLLECTION_SUMMARY For each sample, media was removed, and samples were frozen on dry ice within CO:COLLECTION_SUMMARY 5-8 minutes from the first amputation. CO:SAMPLE_TYPE Tails #TREATMENT TR:TREATMENT_SUMMARY No applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aqueous metabolites for targeted LC-MS analysis were extracted using a protein SP:SAMPLEPREP_SUMMARY precipitation method similar to the one described elsewhere (Mathon et al., SP:SAMPLEPREP_SUMMARY 2019; Meador et al., 2020). Samples were first homogenized in 200 µL purified SP:SAMPLEPREP_SUMMARY deionized water at 4 ˚C, and then 800 µL of methanol containing 6C13-glucose SP:SAMPLEPREP_SUMMARY and 2C13-glutamate (reference internal standards) was added. Afterwards samples SP:SAMPLEPREP_SUMMARY were vortexed, stored for 30 minutes at -20 ˚C, sonicated in an ice bath for 10 SP:SAMPLEPREP_SUMMARY minutes, centrifuged for 15 min at 14,000 rpm and 4 ˚C, and then 600 µL of SP:SAMPLEPREP_SUMMARY supernatant was collected from each sample. Lastly, recovered supernatants were SP:SAMPLEPREP_SUMMARY dried on a SpeedVac and reconstituted in 1.0 mL of LC-matching solvent SP:SAMPLEPREP_SUMMARY containing 2C13-tyrosine and 3C13-lactate (reference internal standards). SP:SAMPLEPREP_PROTOCOL_FILENAME JPatel_LC-MS_Methods.pdf #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters XBridge BEH Amide XP CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE JPatel_LC-MS_Methods.pdf #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode. MS:MS_COMMENTS LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. Measured MS MS:MS_COMMENTS peaks were integrated using AB Sciex MultiQuant 3.0.3 software. The LC-MS assay MS:MS_COMMENTS was targeting 361 metabolites (plus 4 spiked reference internal standards). MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Intensity MS_METABOLITE_DATA_START Samples 0hpa_B 0hpa_G 0hpa_K 0hpa_L 0hpa_M 0hpa_O 0hpa_P 0hpa_R 0hpa_S 0hpa_T 24hpa_K 24hpa_L 24hpa_M 24hpa_O 24hpa_P 24hpa_R 24hpa_S 24hpa_T 3hpa_B 3hpa_G 3hpa_K 3hpa_L 3hpa_M 3hpa_O 3hpa_P 3hpa_R 3hpa_S 3hpa_T Tips_B Tips_G Tips_K Tips_L Tips_M Tips_O Tips_P Tips_R Tips_S Tips_T Factors Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:0hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:24hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:3hpa Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips Timepoint:Tips 10C13-Arginine 10C13-Phenylalanine 10C13-Tyrosine 11C13-Uridine 13C13-Tryptophan 1/3-Methylhistidine 1_7-Dimethylxanthine 1-Methyladenosine 10900.5497 11068.9747 15912.5097 9362.5273 9956.7784 4977.4181 7553.8826 6247.6916 5789.3978 10595.2184 20055.4386 36113.0453 31554.2905 9987.6486 26986.2287 20280.7346 25520.3495 21376.5855 22271.9208 4014.9845 21375.0985 10907.0708 6821.4492 2233.9366 7924.5938 11514.5955 12725.1236 13914.6271 5822.9289 15758.1201 12436.3690 15819.2167 8934.1972 5825.6210 6600.1482 14515.3748 8706.4065 15776.2244 1-Methylguanidine 1-Methylhistamine 1-Methylimidazole Acetate 1-Methylnicotinamide 2_3-Diphosphoglyceric Acid 2-Aminoisobutyric Acid 22718.9910 24789.4523 2C13-Choline 2C13-Glutamic acid 85850416.7100 79843169.4300 88216310.7800 136900291.5000 94813074.8700 123997015.1000 81825496.4400 81059076.0000 134764321.1000 89221109.2600 106499202.0000 136231785.4000 83260227.2100 87104929.6000 95970112.4500 93160757.9000 89006347.4600 126181435.6000 144681188.4000 133794735.9000 138092249.5000 107248894.0000 122071859.4000 97305822.9400 79152896.7800 94974747.6400 83966839.7400 105342753.4000 83487477.0800 81717015.8800 92958803.2900 193399198.2000 80779357.9800 97510842.0700 127242055.5000 76938945.0900 97680515.0300 79496371.9400 2C13-Tyrosine 6743919.8580 6962108.5010 6772788.6370 9243349.7690 7351981.0780 7593853.8710 6029552.9390 7524080.6660 10061775.6700 7191666.3780 8690746.3120 8763808.7360 7234985.3910 6945388.8600 6572158.1120 7447190.4050 6642986.2010 7900638.0100 8578728.2340 5627731.1710 10381926.6000 6580035.3470 7245831.5020 7193311.8390 6711077.5170 7426945.8330 6632675.8340 7632757.1730 6250187.8370 7333846.4710 7292874.8490 10639619.5200 6107672.9920 6724301.2480 7746691.0650 5744589.7700 6483570.3670 6694319.0780 2^-Deoxycytidine 34234.7430 51895.0266 46519.7732 40556.2469 50392.1224 48635.4961 26420.3245 39580.9834 28692.6646 25606.9987 52972.6385 77235.5517 61107.8955 44279.7126 68407.7017 70719.3126 54950.6618 50217.9954 64467.0130 35998.1068 51166.6695 55853.3282 48416.1274 4257.8495 31143.6090 36875.4551 22953.9188 35581.4993 22376.6778 37399.5072 20963.9558 30256.1491 25994.9399 19579.5547 17063.7946 22853.4359 23430.0141 21819.2769 2^-Deoxyuridine 3-Aminoisobutyrate 3C13-Glycine 3-Indolebutyric Acid 4-Aminobenzoic Acid 4C13-Alanine 4C13-Serine 4-Guanidinobutanoate 5_6-Dihydrothymine 5_6-Dihydrouracil 5-Aminovaleric Acid 5C13-Aspartic Acid 5C13-Threonine 5-Methylcytidine 5^-Methylthioadenosine 14004.4712 13346.7527 9772.5774 11120.8182 6644.1694 9381.6842 2887.6548 6992.6629 4767.7325 7550.4919 30475.3632 32297.0086 15726.1095 10791.9172 18889.8726 15522.0844 11092.6902 7643.1345 20483.9915 14472.0303 16405.2495 11959.8400 11879.5476 9226.5346 8292.8733 3369.4631 5957.4171 15023.2852 17596.5620 5616.4229 21786.6208 5081.8798 6135.9514 12831.4638 6133.1599 9313.0844 10414.7014 6C13-Asparagine 6C13-Glutamic acid 6C13-Methionine 6C13-Proline 6C13-Valine 6-Methyladenosine 7C13-Glutamine 7C13-iso-Leucine 7C13-Leucine 7-Methylguanine 73369.6812 63818.2219 79187.4440 147136.2139 72879.8326 109191.7051 27767.2426 70609.6436 60725.3006 62872.5886 145549.7290 183857.6318 80073.2386 58723.1040 55519.7315 87741.2767 55880.3889 65335.6336 120798.9244 60596.4260 109101.0479 110783.9718 133734.2715 12161.1885 54631.5546 59494.7755 31032.1159 55245.1706 42792.6260 43470.1687 19460.7057 74686.1276 25887.1315 33298.2590 47735.3416 22086.9460 36740.9200 29038.6580 8C13-Cystine 8C13-Lysine 9C13-Histidine Acetylcarnitine 19185342.4500 16772931.7700 16786747.6700 24434940.8300 14211055.3600 23786196.3300 7822581.2760 16222155.0600 12081703.6000 15552438.5500 19773331.7800 27408068.4100 12334176.3200 9423093.0560 12157239.6800 14390167.7300 9923391.0240 11105184.1200 23834376.1700 11169398.2700 19872184.3400 14852724.8700 17687753.7300 2620741.1490 10098049.2200 12030333.4700 6689565.4830 12212714.5300 13654915.4200 18535285.5000 13644295.1800 32725421.5100 13534603.0200 13910746.4700 16036535.5400 13779202.7600 16516607.4300 15245141.8400 Acetylcholine 977793.9026 465048.0849 555843.7781 496535.7516 408808.0200 501467.2176 157758.9135 538786.7278 138125.3245 334000.9269 976493.5823 1957951.3560 421542.6086 551604.4810 575000.5962 295224.3278 872182.3747 443255.8577 836745.1225 1185812.4080 370185.9954 502411.2241 201571.0990 246347.5788 Adenosine 1441412.5770 2501870.5920 1340395.5630 4945902.5230 1518003.1960 618381.6425 553659.7380 2619035.6730 1310869.1110 1423084.0060 4525134.2240 4175387.7260 3310485.1100 956753.1795 1304994.0110 1644414.3390 1441146.9040 567629.5233 1954595.2690 824194.0255 2487037.7760 1321161.5980 1568024.0990 31193.7574 1330404.7510 1025240.1190 556156.9291 961506.1482 1732599.9760 3504945.7970 843746.5497 2528128.8370 977894.9268 734022.6442 2327598.2870 751171.7926 2480184.6720 2283832.6380 Adenosylcobalamin Agmatine Alanine 240676.2489 155388.1000 461506.7930 228516.0514 146383.3329 257718.3664 72908.6159 124398.0961 88881.8724 112529.9287 265912.0244 281092.7602 165152.4663 136987.8859 104122.8333 124801.1525 80972.8697 125299.9721 285968.1724 255593.6614 311462.9541 320899.1430 382218.6104 50204.4471 146958.4424 152638.1339 83844.2709 85350.9889 49345.8743 60130.5420 45263.8685 119061.5557 88299.9547 59384.6765 46454.7557 31582.6345 56391.2298 45884.1011 Aminoacetone Aminolevulinate Anserine Arginine 383568.2160 458196.4235 422759.0134 612942.9042 311873.7271 536982.6356 259302.6747 333030.8929 258243.6546 443347.6958 784305.4781 745190.5689 417400.3584 287434.6137 515816.6411 390472.7513 297449.4566 364233.6260 642236.9322 449523.2019 1055058.7130 539513.1156 581159.7849 78261.6809 325281.0322 285825.7333 187677.3006 297450.8452 337152.7708 457252.5518 180718.4917 628425.9013 335785.1899 232017.2166 340269.9490 249901.9110 283621.4675 222219.4808 Argininosuccinate Asparagine 82902.2914 98054.6216 60466.6089 88644.4500 76985.5243 86286.1964 65259.0132 80399.4681 81881.9796 89581.1204 87370.1742 109966.5351 94939.3850 48431.7631 52577.8291 67184.4716 55905.1444 53398.3595 67909.3325 98403.4656 109278.8754 67954.7997 68131.5247 56206.5626 91412.4664 53516.7173 65007.8670 79583.5362 91103.6785 63137.5536 44016.5387 99577.6774 57956.2294 51059.1033 83062.5191 51022.3753 80623.8410 61917.5981 Aspartic Acid 270094.1881 259541.9645 278710.6404 535759.1112 321313.3087 443108.9458 174256.9683 286529.4333 315965.7741 334311.0068 601292.1941 668514.4897 434596.1277 354078.7926 366625.7873 369002.6318 253006.0880 403053.0551 471020.9063 409463.6643 435042.1783 400887.2152 560693.6777 160221.5287 244485.9102 382036.8959 235383.7579 251000.8461 218438.0036 219624.8777 235010.3743 463383.0928 188507.2355 274994.6037 277497.2751 169668.0251 336922.7845 289732.8895 betaAlanine Betaine 18121416.0000 16600968.2200 17941736.5600 23153297.4000 16104085.4600 23032001.1400 11026249.6300 15773084.6600 15883165.7800 16400051.8100 22233046.5800 22113046.2500 18907971.5400 15574313.2300 15420104.3700 17746186.0400 15297781.0200 21159526.9100 23838292.7400 21633288.4500 22281762.5700 17283546.6300 20872740.3900 11435921.1200 15423712.9200 17770596.4300 11779485.8400 14545610.5500 15790677.5000 17652011.4000 15925246.2900 20454073.8500 14377704.7100 18922072.1300 19848094.1000 13113614.5500 17602007.2100 14944968.3200 Betaine Aldehyde Biliverdin Biopterin Cadaverine 480091.8954 401673.7643 489404.6926 715106.7648 485905.5947 633946.0731 447660.9400 401732.0659 743936.5145 474588.3747 538883.3461 688011.4719 456321.5296 455771.8095 472341.5848 486115.0973 465613.8623 672008.3957 744769.0878 731219.6090 760358.1423 588156.6211 643542.5350 541624.5995 440448.0961 476662.6755 461946.2459 498571.6467 440059.4801 411352.7816 512520.4549 994780.5160 422863.2245 471865.2345 683033.9218 426654.9300 526697.3607 432702.0989 Caffeine cAMP Carnitine 702688.0894 534172.8463 902535.5331 823644.2788 513244.7209 900807.8521 256201.2152 524348.1826 391955.0210 369523.5674 905120.4863 1336053.8300 660791.3669 596025.9527 783894.3281 735458.7813 594970.7985 544342.1079 1064805.3000 745949.5222 884080.7438 1101378.6340 1267970.0710 132733.3437 456670.6797 707439.3907 308800.7792 413813.9256 411672.5972 507768.8070 268930.2983 1024801.9750 360670.1041 447176.6462 379686.9131 389343.5833 412763.9248 401964.6902 Carnosine 66172.0625 44428.8029 174487.6193 89991.3721 64173.6383 105828.4423 26137.2249 38313.2977 39982.2147 52380.8488 87009.4031 103931.9108 49054.7618 35393.3665 33638.9639 46023.2223 27231.9888 41209.4838 89178.1691 56266.7827 83227.5950 88159.8692 152547.3869 5692.6660 30495.0364 42891.6982 18376.7983 22645.4665 14327.1805 15879.1699 21719.2431 60199.7721 18935.1205 18750.7403 19269.5746 21299.1322 25042.1687 16347.6590 CDP Cholecalciferol 64346.5473 65541.6451 66459.8161 91801.9529 56942.7335 79010.2650 32532.8192 54402.7975 42862.2149 48590.5918 69849.2699 100980.0647 51295.8076 8646.1788 50932.9731 50374.9844 42873.7425 64670.0835 82661.3757 26951.1213 78936.7537 84778.1006 81008.4320 8163.5111 42632.6676 51093.5456 34251.5774 52542.8207 43852.1285 58780.5189 41400.7173 15260.3908 44470.1214 54068.2948 61468.2807 41472.5044 53241.9277 46044.8187 Choline 3319379.6730 4508785.8710 2759921.7960 4457056.1600 2095723.2030 4332051.4240 1524012.1160 2661999.5390 2274322.4570 2482505.4440 4150221.5160 5490948.1310 2761349.7630 2215496.3890 3467643.6660 3055959.4210 2572965.5690 2561250.6460 6876985.4370 3833718.6530 4694118.0270 4435709.2760 4682530.5680 859120.0528 2423287.6670 2600493.4750 1691456.6330 2662436.6170 5093251.1650 7066454.9040 3592076.6740 12665270.0400 4215091.4890 4717414.8750 6686041.1500 4049196.8720 5162136.5480 3872749.1730 Cotinine Creatine 8048808.8470 4562562.5760 15989329.1200 8158001.5590 4765003.5900 8387318.7080 1667037.3550 4248856.7770 2526633.3530 2651110.4920 7269038.2390 7058674.1580 4339126.3660 3152377.7700 2588550.1620 3183222.6730 1922637.3690 2806066.4620 9691185.3920 8132642.6200 6150076.8920 10081504.0800 13365856.6800 1197245.2430 3740091.8250 4481307.6360 1609412.2180 2344092.6450 604500.4410 901447.3391 350754.5652 1506131.3620 380648.1044 364560.4480 335455.4881 316560.3999 312136.6618 478061.7647 Creatinine Cyanocobalamin (Vitamin B12) Cystamine Cysteine Cysteinyl-Glycine (Cys-Gly) Cystine Cytidine 222053.7408 412713.6100 211402.3841 322992.9129 235766.0717 252470.9093 116218.4768 251281.2426 203984.5254 195068.9856 369326.9284 388418.0423 328118.8738 192655.0001 294065.1485 324530.4579 210616.3265 194795.5957 380409.1058 132320.2630 430236.7499 272818.9848 261720.0602 15301.6586 190691.2816 194685.9374 143456.1180 162416.2770 121013.9870 320235.4770 134768.2319 200203.2193 105157.6303 87539.3647 110958.0528 109894.2997 163272.6355 137386.4326 Cytosine d3-Creatinine Deoxycarnitine Deoxyguanosine Dimethylarginine (A/SDMA) 1321915.9390 822940.2968 921419.4337 1887672.3600 867669.9767 1830852.8020 410894.6189 847480.5624 757121.1245 800502.2753 1853400.5080 3313846.9190 1133484.5490 785649.2499 1469572.2870 1174650.2630 979862.3194 1099794.1170 2849721.3680 1813936.8010 1878521.0330 1994449.8080 2265080.3170 157086.8678 705510.7820 881120.9117 518119.2701 951326.6411 457802.6292 465888.7453 366902.4628 1327666.9320 363612.5815 407269.6150 569703.3441 330905.6207 475963.0123 362354.8451 Dimethylglycine DL DOPA 3599912.9920 1818985.3060 1188671.2920 2888790.1400 1649453.5900 3486151.6840 476152.1909 1449452.9080 702638.6010 815742.9762 3009024.9690 2423792.7730 1705453.6180 1163099.8490 858209.5489 1072731.7950 612735.9336 899252.7921 3854379.2670 3439212.8670 1931763.8790 4566516.0260 6399208.5160 353291.5776 1130424.0410 1561480.6390 489272.3598 713446.8334 866407.1104 1019377.1020 548685.0774 2248963.5160 709808.7153 586521.9723 576121.3523 517154.8353 715008.7466 629103.7153 Epinephrine Ergocalciferol 32079.8360 39439.4800 38945.8603 54287.3354 38474.1907 35669.2980 24137.5854 35281.8210 40768.1337 29056.1830 45315.5020 65699.1743 33129.7531 14212.5539 37958.1300 39471.2982 33341.1613 51256.0730 53418.8320 45587.9163 48630.8400 41966.1287 52157.8257 8597.7042 33328.9918 36788.5411 27472.0612 38299.4953 40938.4380 43998.0645 35177.0666 41474.9687 33104.7389 42404.0942 50226.4394 33139.6755 37775.9719 36781.4412 Ethanolamine FAD 89419.0902 59400.3354 52041.6676 94613.2206 53728.4096 53109.6618 18550.8842 54001.5086 43905.3902 51672.2612 65950.1589 132545.2008 49741.4950 13036.3479 46243.3863 46924.6159 33554.9625 18654.5962 94811.5496 29047.1046 93467.2781 71455.4550 111517.0130 1320.1696 35803.8733 64443.3831 27426.1776 41637.2012 11114.7491 35811.2829 27711.0224 87610.3907 21613.2287 32056.2173 45599.5028 23719.1764 40539.6034 29722.8828 Folic Acid Gluconolactone Glucosamine Glutamic acid 1273283.2390 1042850.1550 1141581.5540 1674211.1830 938554.5742 1591176.5630 638610.1473 1176927.6670 757698.9715 830855.8734 2267719.7980 2728084.3550 1614606.7890 1281704.5230 1607047.7670 1575646.6600 1104763.4380 1330201.7130 1708246.7470 1306212.6820 1607169.1780 1543705.0910 1737680.9010 283977.4756 1055333.4760 1077730.4160 496179.4469 834588.3106 755589.7127 1063568.6040 636679.1255 1601329.2420 661934.9009 547741.1457 821364.7099 591361.4163 768370.2454 628029.7062 Glutamine 213332.8588 223507.6603 228014.7862 257510.9829 132517.5674 176960.0301 124678.2391 147564.0652 97501.9857 66830.2205 455099.5074 435999.0000 161851.0533 110941.4895 270454.8867 219875.9367 130563.0282 128271.2408 326259.9997 227806.5592 322423.1503 255294.4460 237219.0511 30166.3314 189114.2425 149487.2586 63945.2899 114441.1367 257157.9788 272893.8188 140665.2186 343443.1582 136870.9351 113574.5167 193719.8454 146200.0354 151333.7855 114416.7267 Glutarylcarnitine Glycerophosphocholine 322184.6069 405276.6088 198763.6913 451574.9153 191871.4433 323110.0602 202294.1213 281681.1153 178816.3727 206752.3281 877397.5491 1004651.8980 640022.1061 608424.3943 575861.6818 583261.7760 439182.9304 417233.1451 902907.8431 466706.0136 450328.7075 733440.1242 450960.1688 82745.5523 428500.6765 300973.8038 236258.1399 229524.4429 330677.0412 440936.0358 317279.6525 880561.1251 346552.2874 399141.3072 505303.5481 635331.6512 428027.4914 336302.2274 Glycine 33670.9644 21538.0017 GMP Guanine 69465.1741 76459.2888 55455.6521 94755.9328 45893.4365 71388.6745 35111.1697 65022.6055 51521.6527 58212.6169 153046.2888 209808.0340 80713.3859 63419.9431 103600.0849 88070.5576 75277.6352 73588.2872 159243.1861 104385.2963 125149.3208 128001.0292 139626.1332 10384.0582 59991.7871 62669.4264 39026.3158 73167.5356 55772.8893 69988.8554 46984.2911 104175.1767 37258.2413 58609.9859 58747.7785 41413.9163 59790.2578 48729.6899 Guanosine 81047.7709 147406.2379 68319.6734 214492.4748 75368.4622 123405.1391 75517.3348 122077.7406 92080.7147 101914.3314 221601.5347 213729.5931 180041.2685 147082.1406 74588.2861 106944.4420 82234.6120 152141.4183 125498.7693 107904.3148 199011.3899 105531.1083 110613.5879 5662.0109 88941.0626 78066.0351 32720.9681 75099.0309 56380.6587 104966.9267 34490.4137 105064.6801 34575.5425 31601.8203 55905.8044 28001.9533 75663.4289 59495.5082 Histamine Histidine Homoarginine Homocitrulline Homocysteine Hydroxyproline 169533.3477 117666.7469 285820.2808 196896.6613 103665.0953 177653.9237 44687.2525 116859.2456 69979.8940 70422.9710 212862.6179 240067.2418 132947.4339 86575.1097 96982.5043 110793.2524 64673.5055 87191.8372 294731.0285 217571.2042 161426.4006 220171.0316 304001.5720 29328.7220 97948.3032 109424.1614 45685.1215 82772.1461 42814.3093 50838.0325 24369.0254 79217.5571 25881.0819 23599.3383 36295.5711 24722.0493 37708.3281 34966.1599 Hypotaurine Imidazoleacetic Acid Imidazole Propionate Indole Inosine 167154.4392 498827.6862 212228.7269 771720.6458 248749.6618 631979.9745 323143.0879 421414.4349 436053.4407 337576.4887 903757.1606 579790.8743 548429.7657 657057.0739 278203.9077 297297.7674 264155.4134 867304.6529 429773.4267 570373.3423 724246.9973 357140.7568 403359.6420 32526.2472 315997.2587 201951.5590 106295.5490 236359.1584 55157.1926 171220.1411 57239.1930 161565.3198 58614.5937 48704.9053 76300.6825 44068.6457 107944.1314 69763.0029 iso-Leucine /allo-isoLeucine 60803.7657 71446.8432 73314.1963 51105.6174 35748.4458 47034.0229 30328.6172 30075.3462 40045.6478 44558.8387 47776.9807 83175.9286 44925.2536 36468.7234 49230.3449 36115.4759 35731.4492 38957.7502 38072.3535 73660.4317 101829.7164 67046.6040 54830.4731 10867.7579 30192.0939 29669.2866 23120.8624 31437.6159 64213.5497 72459.8984 45940.7682 28205.3834 68537.4912 43565.6606 59617.9758 35289.3718 30464.3802 21906.7266 isoValerylcarnitine 80244.8157 76323.3552 99595.4494 88861.6776 49187.0173 80203.2854 59248.8619 69715.2648 40604.2886 45677.3661 159990.7311 229206.2645 116182.6783 87735.1068 141803.5039 121863.4395 82713.8352 84815.2035 126839.8233 109447.0895 90482.4667 94687.8032 82850.8357 23413.6804 70287.1629 71567.8492 31400.3248 38384.2508 23180.7222 37884.5662 47293.6434 102324.6413 44372.1399 54803.0512 49308.2311 55667.1646 62905.0576 44962.4092 L-2-Aminobutyric Acid 57649.7734 18064.8676 67804.4702 81081.9365 33363.2971 97859.8917 23707.3171 26193.3913 46884.7889 18243.8801 43427.1894 78057.4584 27857.1958 38041.5458 38268.3839 10539.4048 12697.3075 15054.3469 138665.6830 164693.8161 37610.0995 76666.5281 123394.4759 18743.4049 38314.7221 15476.6157 10369.7295 13861.7667 100936.5759 17728.1309 8397.4542 144095.4047 24026.1505 119571.8479 197826.3376 18271.0311 122681.2524 14260.7714 Leucine /D-Norleucine 186931.6852 224892.9029 222315.6096 215277.9806 123624.0846 216995.5108 98350.9593 128560.6045 95282.0830 130090.9401 210352.5466 212790.5113 152953.5752 129068.5802 151885.2906 114708.2580 112699.4506 120289.6238 217357.9143 167783.1946 272274.3689 249151.9503 159284.0876 51152.7390 112742.7358 101849.6850 67798.9520 101759.9227 127458.7219 196553.3077 122177.5870 242202.8910 145638.1181 126983.1658 147869.9082 93846.1832 121465.7447 113601.2168 L-Kynurenine Lysine 645863.3395 582575.6318 532778.4406 551818.5468 322092.1380 727671.3099 224681.0548 305283.3508 300161.0325 252176.6660 668269.7493 771217.3560 418871.0154 283412.4973 456881.5716 338585.1412 265764.5773 339105.6970 968364.0903 606824.1752 847240.5399 559583.1993 557134.1610 91787.0635 387583.0870 340695.5404 237841.0866 314861.9328 351109.9275 359757.7431 219881.3218 448038.5312 261142.7327 253581.1050 326211.5025 236574.0086 236720.1145 195012.5767 Methionine Methionine Sulfoxide 14190.8078 19406.1968 10224.9760 18951.4425 12260.1049 17113.9503 12080.9750 13885.6560 19737.9366 18631.5230 25036.8007 16798.9434 17486.8229 17362.0154 9250.7080 14359.8619 9362.7579 19133.7769 20436.2333 32431.2782 32638.9722 17452.3134 23226.0636 4915.9509 15052.7848 11102.2196 12797.7196 14769.1847 18117.7743 16660.9703 14136.4307 22045.9554 13262.8342 10907.8952 24784.5618 9818.6074 20553.5244 11622.5376 Methylcobalamin N2_N2-Dimethylguanosine N6-Acetyl-Lysine N6-Trimethyllysine 224155.7034 290568.0753 152901.1309 293573.0464 121004.1146 307580.1049 53993.1562 137333.8546 125205.5789 121046.6158 276887.5614 503917.7593 166490.9836 122567.0789 173797.7670 187452.9856 128886.7055 175817.6287 561570.7148 337524.7698 292408.2152 282438.6494 325182.5533 30528.2709 93599.5553 115836.2078 64223.1217 128596.8905 356419.8330 475458.1248 122343.1946 812472.4543 189670.9573 227539.1644 335312.2542 190513.7855 239979.2298 186182.0930 N-Ac-Arginine 65085.0105 63808.7973 80457.8991 100992.8322 64380.6644 135588.8899 51030.9855 47101.1008 38038.2730 56385.3139 68544.1447 82300.9505 54779.3342 35643.3110 58936.2150 26110.0354 37926.9935 46206.4222 97004.3512 60156.6790 102817.0894 116861.9407 115857.0612 24782.2208 52217.3103 62214.9732 20936.9323 63175.9554 44196.4191 63878.8768 58150.0193 95390.3724 69484.1008 58579.2604 38731.2933 56303.3067 55583.2852 50538.5372 N-Acetylornithine N-Acetylputrescine NAD NADPH Neopterin n-Glycylproline Niacinamide 661033.4028 618245.0290 399410.2686 691174.8228 386404.4433 691798.3322 214667.2672 454260.7546 304744.2641 323665.0363 825141.2601 1083325.6840 610804.1153 537921.5227 491922.7743 546881.1601 423009.6151 460840.4616 912246.0552 689273.8170 555160.7944 587226.1584 750943.6554 73709.0619 359259.5523 401932.1633 209381.2192 316198.6734 246265.2371 452840.3671 191420.1392 599955.6038 200230.7213 238229.6762 277617.9219 195230.5635 280256.8221 255726.3419 Norepinephrine Normetanephrine Ornithine 89760.7467 71472.0251 189410.4824 105783.8466 73757.0523 98572.0336 63074.2237 62976.8431 64728.8990 49812.6954 80091.8893 107793.5493 68539.6377 67166.8785 69372.9827 63934.6224 56231.5653 42944.0447 149975.6258 97098.5442 382884.7862 97106.8859 101421.9759 41311.3863 43021.8660 72025.2631 53045.7132 61531.8573 35959.0227 55502.7511 68868.8869 172307.3180 111243.8666 86266.4633 59142.6931 61197.2160 47464.0172 50036.4660 Phenylalanine 489783.2136 647528.6366 423566.0765 506145.9962 284210.2546 533578.2262 167286.5696 259424.9594 241592.5763 237972.8352 303598.6036 290242.8303 232225.7662 203557.8619 208541.3984 186536.4100 163586.7221 149977.4983 614013.2770 472869.9861 594875.8645 465257.0273 438441.4029 67877.4388 203936.4914 212307.4880 132386.8092 190253.2133 203044.4662 300816.6478 160382.6396 375069.5583 197438.4302 198616.0995 244199.8680 183877.2592 194385.0906 182030.8394 Phosphocreatine Phosphorylcholine Phosphotyrosine Pipecolate Proline 81252.1984 83927.3358 98592.9623 43283.0898 62201.2640 76419.4113 39666.9722 39511.7107 46120.2216 56971.3735 85894.6217 93878.4641 63752.9733 52212.0220 75822.9395 66439.6953 64497.6003 92760.9969 93462.9657 21399.6632 183716.0188 68509.1170 75138.3093 19221.4480 45686.0204 39299.5634 51273.2449 30556.4191 78814.4965 84149.8680 61538.3810 82584.6838 101305.2500 75563.3644 70302.1330 48134.1700 30030.1662 44360.7651 Putrescine 1183088.4450 1088543.9730 1035978.9140 1897479.3190 890245.5343 1441854.8780 431471.8916 987465.1849 867125.5075 859729.9736 1771149.2600 2552882.1580 1135760.2240 657823.1826 1167508.6660 1306179.9500 824962.1081 859383.1386 1894858.5380 891967.8662 1649013.5360 1599642.5250 1982449.2860 99876.5367 740192.0587 956143.2643 486782.4962 881112.2243 801796.6297 979210.5499 652278.4525 2139353.7720 707178.5238 854365.2471 1111162.6540 634745.4139 953748.9466 793948.3675 Pyridoxamine Pyroglutamic Acid 74587.8127 124594.1237 210932.1054 47090.1590 77765.2986 33083.9973 106592.7378 53279.1583 29047.6623 122826.8072 56924.6311 37263.0834 59257.4964 87614.6395 39583.0390 71142.7008 58391.0375 40075.5323 50468.2377 35933.3636 194441.6976 25805.9133 45283.0083 49928.8535 57141.8499 63475.0466 61076.8920 23326.6703 45541.6675 66863.5255 92225.5436 77498.4165 226330.0908 131328.9392 30248.8459 114748.9363 22248.0317 55283.6120 Retinal Retinol Riboflavin S-Adenosylmethionine (SAM) SAH Salicylurate Sarcosine Selenomethionine Se-Methylselenocysteine 8121318.4830 8428450.6380 7741835.7880 10983897.6900 8730390.4080 8982068.8980 6957841.2610 8558479.5440 12253136.0700 8526190.4620 10173608.7500 10590019.4500 8652154.0850 7968447.2910 7663701.1450 8556742.8240 7923458.7010 9372939.2860 10561130.9000 6903507.2800 12351850.6600 7982363.1110 8848266.6940 8520836.2390 8122041.2740 8345901.8250 7705456.8450 9043012.5050 7614315.5800 8302493.9030 8711623.8230 12843679.5600 7008531.4610 7880581.1260 9560619.0560 6769536.6720 7784206.0800 8036664.9280 Serine 153106.6852 268027.9888 377060.7241 269303.7809 185296.8881 182130.9064 186687.4067 147204.0124 126884.6912 261511.1458 293187.5155 259950.1696 157627.2411 186285.5321 177142.4533 163131.0615 147483.8454 147523.5293 332820.8586 208173.7970 1177212.4720 204254.5512 239689.8850 73006.5403 151271.0550 131187.8512 150994.8407 131543.2786 127286.2646 165130.2780 199438.8736 522358.2215 477402.2290 212974.2232 205459.6084 180889.8135 109503.7881 134749.0039 Serotonin S-Methylcysteine 41607.7321 55039.7342 49135.3249 49898.5328 30118.1576 41531.7079 26683.5800 33886.1310 36761.0616 42908.6989 30490.7310 36013.5926 31690.1572 20568.7440 20264.2981 28331.9909 39499.5727 32006.5959 50295.7820 18761.8912 43663.9793 53476.4246 38956.0547 20721.0033 28495.6410 37105.7322 17329.7527 21033.8660 26324.6872 24722.7283 32194.9351 27147.6837 31110.2271 25535.9739 26232.8662 24780.6531 19790.9852 26079.1393 Spermidine 52159.7506 110535.4105 50039.7245 503858.7302 42157.0097 63985.6800 21723.9386 130675.2625 440857.2754 172359.9332 304178.4857 234751.7609 178584.4928 38954.8522 50076.7059 80023.1965 59632.4166 26934.1024 247478.6173 95965.7835 668376.4873 61184.9215 143524.6929 9981.4711 128567.2923 79489.8451 32326.9512 141774.8869 64599.0077 87064.0298 56150.4660 188767.6914 14325.5811 66761.1767 370752.5497 31531.2910 184282.3635 99543.1512 Spermine Succinylcarnitine Taurine Taurocyamine 120082.0821 120258.0047 110862.9084 179073.7087 133559.7567 145534.8450 94397.8290 115817.1085 195421.6254 123307.2753 155590.9999 164932.2274 150079.4414 134723.2245 114421.8280 164642.5351 112285.7025 172802.0364 165235.2578 125185.2268 190580.2409 135565.3758 141658.4011 126911.1028 126534.7844 117495.6647 129926.5819 148828.8945 119677.5282 129736.7069 147663.3900 186273.4622 115975.2423 126736.5261 153196.3826 107441.4900 145269.8630 133324.4914 Theobromine Thiamine Thiamine pyrophosphate Threonine 55021.0448 94696.8113 131831.8289 101099.3340 54086.3996 77261.9664 59330.3387 56767.3813 39729.3487 92145.6133 109219.7246 111484.5320 55554.4852 57884.5195 75186.8436 53673.0685 49103.4743 68286.7393 128819.0201 86051.9452 298370.8618 92551.2802 90684.2905 19358.6218 49625.2312 51609.7201 44807.8059 50018.7913 50524.2681 71698.1401 61822.0845 188508.4744 107512.7084 88851.2072 62797.3192 66091.7901 43577.0835 46906.9427 Thyroxine Trigonelline 41785.4911 51242.5299 23777.5762 44606.1889 22358.1330 31133.0453 21212.5532 26144.6043 47368.5372 23701.6026 42488.9082 28861.9024 30654.3828 36079.0392 44321.2638 42903.7396 24751.3824 49250.7265 22703.6787 24487.8423 25930.7351 Trimethylamine-N-Oxide (TMAO) 24286.5788 32670.5791 27811.1580 40963.5125 27934.1491 40052.4186 15658.0840 25687.4476 46234.4624 25710.2793 33983.0248 58867.5435 28570.4860 21430.7647 32119.7229 30045.5420 27802.6235 27818.7791 52855.3538 21837.4024 39083.3774 37419.7395 42728.2289 18532.5050 21849.7876 28787.8829 17387.6180 28451.8230 31234.6047 23523.2106 24002.2780 52187.3101 24163.2161 31672.7050 19152.7942 21331.0936 29350.9932 33848.5105 Trimethylamine (TMA) Tryptamine Tryptophan 204972.4393 213944.4057 153104.5624 178800.6312 110370.3544 199536.1983 36821.0782 83856.9526 69630.8197 95082.5422 99420.6960 101783.9867 58887.3179 50125.6161 47094.7850 56119.7707 44807.6150 30649.2544 269952.0049 156492.8007 166538.0656 172366.4141 186028.5271 17087.1829 66128.4014 85908.3163 37165.0371 54907.6817 66361.8753 99970.3199 57129.0202 90746.3510 72621.6127 56879.4564 61512.3706 43301.1839 48488.0340 53552.9890 Tyramine Tyrosine 410110.8034 474533.3004 390001.4620 432544.2883 280795.3032 463173.6521 190451.4337 276955.0701 308756.7453 292466.3172 298020.1747 323158.0258 265019.8975 239416.8048 244898.6039 249375.0236 232966.3500 230909.8557 388028.3905 223700.3661 422140.6940 354722.0688 326607.9086 171466.5663 279715.9550 281938.9157 199899.5438 234450.1248 205683.5598 278046.5660 221487.8639 210633.9378 207832.7918 211671.7037 217656.5598 172725.0300 196426.1132 222792.9816 Ubiquinol UMP 661943.4801 533020.1222 425906.0655 851095.8117 376915.5886 727750.5283 186387.5775 468767.6277 382262.2315 471819.2418 881661.3215 1118766.0120 574110.6382 400262.1326 592472.2715 541612.8559 388650.9492 451906.7733 887812.2117 637643.5092 712132.2873 702675.3117 930456.1903 151944.8180 442073.4143 462356.8769 290025.1632 387545.3386 470023.2952 601489.5545 334004.3704 964254.9102 328926.4992 489982.9528 606833.5733 275369.4977 503517.0295 455798.2329 Uridine 82381.9702 137298.2175 72442.1504 109537.9006 78367.3513 100144.2118 41077.5119 88578.9036 66957.4277 66487.4862 126332.4707 115667.6658 100431.7565 62894.3572 91007.7720 89727.9079 68904.4833 59157.9886 115271.9695 71651.0107 136414.0114 74759.3060 79739.9541 6692.7182 66600.5136 65126.4647 38957.4171 55057.1634 43607.9728 111920.5864 46448.6973 79843.7263 35369.1798 31039.7637 47663.6173 41575.3481 61871.4339 42013.1186 Valine 38256.7789 60316.5327 47872.0140 48750.2897 32240.4334 38189.4948 30464.2097 30572.6925 14426.1746 30308.0222 48580.9974 65725.2282 32922.7350 25033.2859 27643.4956 36741.3176 29830.4352 32762.2605 61889.4697 74354.6312 101846.8202 39591.5287 28437.0082 13808.0079 19815.3702 22287.2836 23442.0931 30498.5959 34119.9094 52295.0464 46537.2963 72552.6313 49535.1653 35172.2150 38762.3053 29940.7110 18819.3772 27098.4086 Vitamin K1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10C13-Arginine 10C13-Phenylalanine 10C13-Tyrosine 11C13-Uridine 13C13-Tryptophan 1/3-Methylhistidine C01152 1,7-Dimethylxanthine C13747 1-Methyladenosine C02494 1-Methylguanidine C02294 1-Methylhistamine C05127 1-Methylimidazole Acetate C05828 1-Methylnicotinamide C02918 2,3-Diphosphoglyceric Acid C01159 2-Aminoisobutyric Acid C03665 2C13-Choline 2C13-Glutamic acid 2C13-Tyrosine 2'-Deoxycytidine C00881 2'-Deoxyuridine C00526 3-Aminoisobutyrate C03284 3C13-Glycine 3-Indolebutyric Acid C11284 4-Aminobenzoic Acid C00568 4C13-Alanine 4C13-Serine 4-Guanidinobutanoate C01035 5,6-Dihydrothymine C00906 5,6-Dihydrouracil C00429 5-Aminovaleric Acid C00431 5C13-Aspartic Acid 5C13-Threonine 5-Methylcytidine N/A 5'-Methylthioadenosine C00170 6C13-Asparagine 6C13-Glutamic acid 6C13-Methionine 6C13-Proline 6C13-Valine 6-Methyladenosine N/A 7C13-Glutamine 7C13-iso-Leucine 7C13-Leucine 7-Methylguanine C02242 8C13-Cystine 8C13-Lysine 9C13-Histidine Acetylcarnitine C02571 Acetylcholine C01996 Adenosine C00212 Adenosylcobalamin C00194 Agmatine C00179 Alanine C00041 Aminoacetone C01888 Aminolevulinate C00430 Anserine C01262 Arginine C00062 Argininosuccinate C03406 Asparagine C00152 Aspartic Acid C00049 betaAlanine C00099 Betaine C00719 Betaine Aldehyde C00576 Biliverdin C00500 Biopterin C06313 Cadaverine C01672 Caffeine C07481 cAMP C00575 Carnitine C00487 Carnosine C00386 CDP C00112 Cholecalciferol C05443 Choline C00114 Cotinine N/A Creatine C00300 Creatinine C00791 Cyanocobalamin (Vitamin B12) C02823 Cystamine N/A Cysteine C00097 Cysteinyl-Glycine (Cys-Gly) C01419 Cystine C00491 Cytidine C00475 Cytosine C00380 d3-Creatinine Deoxycarnitine C01181 Deoxyguanosine C00330 Dimethylarginine (A/SDMA) C03626 Dimethylglycine C01026 DL DOPA C00355 Epinephrine C00788 Ergocalciferol C05441 Ethanolamine C00189 FAD C00016 Folic Acid C00504 Gluconolactone C00198 Glucosamine C00329 Glutamic acid C00025 Glutamine C00064 Glutarylcarnitine N/A Glycerophosphocholine C00670 Glycine C00037 GMP C00144 Guanine C00242 Guanosine C00387 Histamine C00388 Histidine C00135 Homoarginine C01924 Homocitrulline C02427 Homocysteine C00155 Hydroxyproline C01157 Hypotaurine C00519 Imidazoleacetic Acid C02835 Imidazole Propionate C20522 Indole C00463 Inosine C00294 iso-Leucine /allo-isoLeucine C00407/C21096 isoValerylcarnitine C20826 L-2-Aminobutyric Acid C02356 Leucine /D-Norleucine C00123 L-Kynurenine C00328 Lysine C00047 Methionine C00073 Methionine Sulfoxide C02989 Methylcobalamin C06453 N2,N2-Dimethylguanosine N/A N6-Acetyl-Lysine C02727 N6-Trimethyllysine C03793 N-Ac-Arginine N/A N-Acetylornithine C00437 N-Acetylputrescine C02714 NAD C00003 NADPH C00005 Neopterin C05926 n-Glycylproline N/A Niacinamide C00153 Norepinephrine C00547 Normetanephrine C05589 Ornithine C01602 Phenylalanine C00079 Phosphocreatine C02305 Phosphorylcholine C00588 Phosphotyrosine C06501 Pipecolate C00408 Proline C00148 Putrescine C00134 Pyridoxamine C00534 Pyroglutamic Acid C01879 Retinal C00376 Retinol C19962 Riboflavin C00255 S-Adenosylmethionine (SAM) C00019 SAH C00021 Salicylurate C07588 Sarcosine C00213 Selenomethionine C05335 Se-Methylselenocysteine C05689 Serine C00065 Serotonin C00780 S-Methylcysteine C22040 Spermidine C00315 Spermine C00750 Succinylcarnitine N/A Taurine C00245 Taurocyamine C01959 Theobromine C07480 Thiamine C00378 Thiamine pyrophosphate C00068 Threonine C00188 Thyroxine C01829 Trigonelline C01004 Trimethylamine-N-Oxide (TMAO) C01104 Trimethylamine (TMA) C00565 Tryptamine C00398 Tryptophan C00078 Tyramine C00483 Tyrosine C00082 Ubiquinol C11378 UMP C00105 Uridine C00299 Valine C00183 Vitamin K1 C02059 METABOLITES_END #END