#METABOLOMICS WORKBENCH juliehaines_20231214_114006 DATATRACK_ID:4519 STUDY_ID:ST003012 ANALYSIS_ID:AN004945 PROJECT_ID:PR001875 VERSION 1 CREATED_ON December 15, 2023, 8:45 am #PROJECT PR:PROJECT_TITLE A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal PR:PROJECT_TITLE Weight Women PR:PROJECT_SUMMARY Objective: We examined the effects of one month of a eucaloric, high-fat (48% of PR:PROJECT_SUMMARY calories) diet (HFD) on gonadotropin secretion in normal weight women to PR:PROJECT_SUMMARY interrogate the role of free fatty acids and insulin in mediating the relative PR:PROJECT_SUMMARY hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women PR:PROJECT_SUMMARY (BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual PR:PROJECT_SUMMARY cycle before and after exposure to a HFD with frequent blood sampling for LH and PR:PROJECT_SUMMARY FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass PR:PROJECT_SUMMARY spectrometrybased plasma metabolomic analysis was also performed. Paired testing PR:PROJECT_SUMMARY and time series analysis were performed as appropriate. Results: Mean endogenous PR:PROJECT_SUMMARY LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ± PR:PROJECT_SUMMARY 1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2 PR:PROJECT_SUMMARY ± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg PR:PROJECT_SUMMARY of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse PR:PROJECT_SUMMARY interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not PR:PROJECT_SUMMARY cause weight change. Plasma metabolomics confirmed adherence with elevation of PR:PROJECT_SUMMARY fasting free fatty acids (especially long-chain mono-, poly- and PR:PROJECT_SUMMARY highly-unsaturated fatty acids) by the last day of the HFD. Conclusion: PR:PROJECT_SUMMARY One-month exposure to a HFD successfully induced key reproductive and metabolic PR:PROJECT_SUMMARY features of Reprometabolic Syndrome in normal weight women. Dietary factors may PR:PROJECT_SUMMARY underly the gonadotrope compromise seen in obesity related subfertility and that PR:PROJECT_SUMMARY therapeutic dietary interventions, independent of weight loss, may be possible. PR:INSTITUTE University of Colorado Denver PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Nanette Santoro PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE A High-Fat Eucaloric Diet Induces Reprometabolic Syndrome of Obesity in Normal ST:STUDY_TITLE Weight Women - metabolomics ST:STUDY_SUMMARY Objective: We examined the effects of one month of a eucaloric, high-fat (48% of ST:STUDY_SUMMARY calories) diet (HFD) on gonadotropin secretion in normal weight women to ST:STUDY_SUMMARY interrogate the role of free fatty acids and insulin in mediating the relative ST:STUDY_SUMMARY hypogonadotropic hypogonadism of obesity. Methods: Eighteen eumenorrheic women ST:STUDY_SUMMARY (BMI 18-25 kg/m2) were studied in the early follicular phase of the menstrual ST:STUDY_SUMMARY cycle before and after exposure to a HFD with frequent blood sampling for LH and ST:STUDY_SUMMARY FSH, followed by an assessment of pituitary sensitivity to GnRH. Mass ST:STUDY_SUMMARY spectrometrybased plasma metabolomic analysis was also performed. Paired testing ST:STUDY_SUMMARY and time series analysis were performed as appropriate. Results: Mean endogenous ST:STUDY_SUMMARY LH (unstimulated) was significantly decreased after the HFD (4.3 ±1.0 vs 3.8 ± ST:STUDY_SUMMARY 1.0, P<0.01); mean unstimulated FSH was not changed. Both LH (10.1 ± 1.0 vs 7.2 ST:STUDY_SUMMARY ± 1.0, P<0.01), and FSH (9.5 ± 1.0 vs 8.8 ± 1.0, P<0.01) response to 75 ng/kg ST:STUDY_SUMMARY of GnRH were reduced after the HFD. Mean LH pulse amplitude and LH interpulse ST:STUDY_SUMMARY interval were unaffected by the dietary exposure. Eucaloric HFD exposure did not ST:STUDY_SUMMARY cause weight change. Plasma metabolomics confirmed adherence with elevation of ST:STUDY_SUMMARY fasting free fatty acids (especially long-chain mono-, poly- and ST:STUDY_SUMMARY highly-unsaturated fatty acids) by the last day of the HFD. Conclusion: ST:STUDY_SUMMARY One-month exposure to a HFD successfully induced key reproductive and metabolic ST:STUDY_SUMMARY features of Reprometabolic Syndrome in normal weight women. Dietary factors may ST:STUDY_SUMMARY underly the gonadotrope compromise seen in obesity related subfertility and that ST:STUDY_SUMMARY therapeutic dietary interventions, independent of weight loss, may be possible. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #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 203 DS1-27-02 factor:On-diet RAW_FILE_NAME=DS1-27-02 SUBJECT_SAMPLE_FACTORS 205 DS1-27-05 factor:On-diet RAW_FILE_NAME=DS1-27-05 SUBJECT_SAMPLE_FACTORS 213 DS1-27-08 factor:On-diet RAW_FILE_NAME=DS1-27-08 SUBJECT_SAMPLE_FACTORS 215 DS1-27-11 factor:On-diet RAW_FILE_NAME=DS1-27-11 SUBJECT_SAMPLE_FACTORS 216 DS1-27-14 factor:On-diet RAW_FILE_NAME=DS1-27-14 SUBJECT_SAMPLE_FACTORS 221 DS1-27-17 factor:On-diet RAW_FILE_NAME=DS1-27-17 SUBJECT_SAMPLE_FACTORS 226 DS1-27-20 factor:On-diet RAW_FILE_NAME=DS1-27-20 SUBJECT_SAMPLE_FACTORS 233 DS1-27-26 factor:On-diet RAW_FILE_NAME=DS1-27-26 SUBJECT_SAMPLE_FACTORS 235 DS1-27-29 factor:On-diet RAW_FILE_NAME=DS1-27-29 SUBJECT_SAMPLE_FACTORS 246 DS1-27-35 factor:On-diet RAW_FILE_NAME=DS1-27-35 SUBJECT_SAMPLE_FACTORS 247 DS1-27-38 factor:On-diet RAW_FILE_NAME=DS1-27-38 SUBJECT_SAMPLE_FACTORS 252 DS1-27-43 factor:On-diet RAW_FILE_NAME=DS1-27-43 SUBJECT_SAMPLE_FACTORS 258 DS1-27-46 factor:On-diet RAW_FILE_NAME=DS1-27-46 SUBJECT_SAMPLE_FACTORS 253 DS1-27-49 factor:On-diet RAW_FILE_NAME=DS1-27-49 SUBJECT_SAMPLE_FACTORS 250 DS1-27-41 factor:On-diet RAW_FILE_NAME=DS1-27-41 SUBJECT_SAMPLE_FACTORS 260 DS1-27-52 factor:On-diet RAW_FILE_NAME=DS1-27-52 SUBJECT_SAMPLE_FACTORS 263 DS1-27-54 factor:On-diet RAW_FILE_NAME=DS1-27-54 SUBJECT_SAMPLE_FACTORS 264 DS1-27-56 factor:On-diet RAW_FILE_NAME=DS1-27-56 SUBJECT_SAMPLE_FACTORS 203 DS1-27-03 factor:Post-diet RAW_FILE_NAME=DS1-27-03 SUBJECT_SAMPLE_FACTORS 205 DS1-27-06 factor:Post-diet RAW_FILE_NAME=DS1-27-06 SUBJECT_SAMPLE_FACTORS 213 DS1-27-09 factor:Post-diet RAW_FILE_NAME=DS1-27-09 SUBJECT_SAMPLE_FACTORS 215 DS1-27-12 factor:Post-diet RAW_FILE_NAME=DS1-27-12 SUBJECT_SAMPLE_FACTORS 216 DS1-27-15 factor:Post-diet RAW_FILE_NAME=DS1-27-15 SUBJECT_SAMPLE_FACTORS 221 DS1-27-18 factor:Post-diet RAW_FILE_NAME=DS1-27-18 SUBJECT_SAMPLE_FACTORS 226 DS1-27-21 factor:Post-diet RAW_FILE_NAME=DS1-27-21 SUBJECT_SAMPLE_FACTORS 233 DS1-27-27 factor:Post-diet RAW_FILE_NAME=DS1-27-27 SUBJECT_SAMPLE_FACTORS 235 DS1-27-30 factor:Post-diet RAW_FILE_NAME=DS1-27-30 SUBJECT_SAMPLE_FACTORS 246 DS1-27-36 factor:Post-diet RAW_FILE_NAME=DS1-27-36 SUBJECT_SAMPLE_FACTORS 247 DS1-27-39 factor:Post-diet RAW_FILE_NAME=DS1-27-39 SUBJECT_SAMPLE_FACTORS 252 DS1-27-44 factor:Post-diet RAW_FILE_NAME=DS1-27-44 SUBJECT_SAMPLE_FACTORS 258 DS1-27-47 factor:Post-diet RAW_FILE_NAME=DS1-27-47 SUBJECT_SAMPLE_FACTORS 253 DS1-27-50 factor:Post-diet RAW_FILE_NAME=DS1-27-50 SUBJECT_SAMPLE_FACTORS 203 DS1-27-01 factor:Pre-diet RAW_FILE_NAME=DS1-27-01 SUBJECT_SAMPLE_FACTORS 205 DS1-27-04 factor:Pre-diet RAW_FILE_NAME=DS1-27-04 SUBJECT_SAMPLE_FACTORS 213 DS1-27-07 factor:Pre-diet RAW_FILE_NAME=DS1-27-07 SUBJECT_SAMPLE_FACTORS 215 DS1-27-10 factor:Pre-diet RAW_FILE_NAME=DS1-27-10 SUBJECT_SAMPLE_FACTORS 216 DS1-27-13 factor:Pre-diet RAW_FILE_NAME=DS1-27-13 SUBJECT_SAMPLE_FACTORS 221 DS1-27-16 factor:Pre-diet RAW_FILE_NAME=DS1-27-16 SUBJECT_SAMPLE_FACTORS 226 DS1-27-19 factor:Pre-diet RAW_FILE_NAME=DS1-27-19 SUBJECT_SAMPLE_FACTORS 233 DS1-27-25 factor:Pre-diet RAW_FILE_NAME=DS1-27-25 SUBJECT_SAMPLE_FACTORS 235 DS1-27-28 factor:Pre-diet RAW_FILE_NAME=DS1-27-28 SUBJECT_SAMPLE_FACTORS 246 DS1-27-34 factor:Pre-diet RAW_FILE_NAME=DS1-27-34 SUBJECT_SAMPLE_FACTORS 247 DS1-27-37 factor:Pre-diet RAW_FILE_NAME=DS1-27-37 SUBJECT_SAMPLE_FACTORS 252 DS1-27-42 factor:Pre-diet RAW_FILE_NAME=DS1-27-42 SUBJECT_SAMPLE_FACTORS 258 DS1-27-45 factor:Pre-diet RAW_FILE_NAME=DS1-27-45 SUBJECT_SAMPLE_FACTORS 253 DS1-27-48 factor:Pre-diet RAW_FILE_NAME=DS1-27-48 SUBJECT_SAMPLE_FACTORS 250 DS1-27-40 factor:Pre-diet RAW_FILE_NAME=DS1-27-40 SUBJECT_SAMPLE_FACTORS 260 DS1-27-51 factor:Pre-diet RAW_FILE_NAME=DS1-27-51 SUBJECT_SAMPLE_FACTORS 263 DS1-27-53 factor:Pre-diet RAW_FILE_NAME=DS1-27-53 SUBJECT_SAMPLE_FACTORS 264 DS1-27-55 factor:Pre-diet RAW_FILE_NAME=DS1-27-55 #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected from consented study subjects and plasma isolated CO:COLLECTION_SUMMARY according to standard clinical laboratory protocols. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY This study was a clinical trial (NCT02653092) and was approved by the Colorado TR:TREATMENT_SUMMARY Multiple Institutional Review Board (COMIRB). All participants provided informed TR:TREATMENT_SUMMARY consent. Women aged 18-38 with menstrual cycles 25-35 days in length and no use TR:TREATMENT_SUMMARY of reproductive hormones within 3 months of enrollment were eligible for the TR:TREATMENT_SUMMARY study. Additional eligibility criteria included: a) no history of chronic TR:TREATMENT_SUMMARY disease affecting hormone production, metabolism, or clearance and no use of TR:TREATMENT_SUMMARY medications known to interact with reproductive hormones or insulin metabolism; TR:TREATMENT_SUMMARY b) normal screening prolactin and TSH; c) normal hemoglobin A1c; d) hemoglobin > TR:TREATMENT_SUMMARY 11 g/dl at screening; e) use of reliable non-hormonal contraception throughout TR:TREATMENT_SUMMARY the study period. Because the goal was to investigate the effects of a high-fat TR:TREATMENT_SUMMARY diet, women with a baseline dietary assessment indicative of >40% calories from TR:TREATMENT_SUMMARY fat were excluded, as were women who were unable to comply with the protocol, TR:TREATMENT_SUMMARY which involved eating only foods provided by the Colorado Clinical and TR:TREATMENT_SUMMARY Translational Sciences Institute’s (CCTSI) Nutrition Services. Because of the TR:TREATMENT_SUMMARY restrictions on their ability to consume animal or dairy fats, vegans and TR:TREATMENT_SUMMARY lactose intolerant individuals were excluded. Cycle 1 was a baseline cycle; TR:TREATMENT_SUMMARY Cycle 2 entailed consumption of the high-fat diet which was continued until TR:TREATMENT_SUMMARY frequent blood sampling was completed in the early follicular phase of Cycle 3. TR:TREATMENT_SUMMARY Cycle 3 was the immediate post-high-fat-diet cycle and Cycle 4 was a recovery TR:TREATMENT_SUMMARY cycle. Participants underwent baseline and end-of-diet assessments of TR:TREATMENT_SUMMARY gonadotropin dynamics. A 6-hour frequent blood sampling study was performed to TR:TREATMENT_SUMMARY determine endogenous LH and FSH secretion (Time 0- 341 240 minutes) and TR:TREATMENT_SUMMARY concluded with a physiologic bolus of 75 ng/kg GnRH to assess pituitary 342 TR:TREATMENT_SUMMARY responsiveness (Time 240-360 minutes). Frequent sampling studies for TR:TREATMENT_SUMMARY gonadotropin determination were 343 all performed in the early follicular phase TR:TREATMENT_SUMMARY of the menstrual cycle (cycle days 2-5). Participants were also 344 seen weekly TR:TREATMENT_SUMMARY during the high-fat diet cycle and had a blood draw to assess compliance. 345 TR:TREATMENT_SUMMARY 346 High-fat diet protocol. Participants completed a food preference screening TR:TREATMENT_SUMMARY survey and a 3-day diet diary, 347 which estimated their daily caloric intake TR:TREATMENT_SUMMARY and approximate proportion of daily calories derived from fat. 348 Participants TR:TREATMENT_SUMMARY were provided with a customized eucaloric high-fat diet comprised of TR:TREATMENT_SUMMARY approximately 48% 349 calories from fat, 33% calories from carbohydrates and 19% TR:TREATMENT_SUMMARY calories from protein. Food was portioned 350 into individual meals with snacks TR:TREATMENT_SUMMARY and boxed into 3-4 days’ worth at a time. Participants picked up food 351 TR:TREATMENT_SUMMARY directly from the Clinical and Translational Research Center; when this was not TR:TREATMENT_SUMMARY possible, study staff 352 delivered food to the participant. Urinary ketones TR:TREATMENT_SUMMARY were measured at each frequent blood sampling 353 session (Siemens Healthineers, TR:TREATMENT_SUMMARY Malvern, PA). During administration of the high-fat diet, blood samples were TR:TREATMENT_SUMMARY drawn weekly for 364 metabolomic analysis to determine compliance with the TR:TREATMENT_SUMMARY protocol. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma for metabolomics was obtained after an overnight fast and 20 μl was SP:SAMPLEPREP_SUMMARY extracted in 980 μl of cold methanol:acetonitrile:water (5:3:2, v/v/v). After SP:SAMPLEPREP_SUMMARY vortexing at 4°C for 30 min, extracts were separated from the protein pellet by SP:SAMPLEPREP_SUMMARY centrifugation for 10 min at 18,000 g at 4°C and stored at −80°C until SP:SAMPLEPREP_SUMMARY analysis. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100%acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 6 uL #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 Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples DS1-27-02 DS1-27-05 DS1-27-08 DS1-27-11 DS1-27-14 DS1-27-17 DS1-27-20 DS1-27-26 DS1-27-29 DS1-27-35 DS1-27-38 DS1-27-43 DS1-27-46 DS1-27-49 DS1-27-41 DS1-27-52 DS1-27-54 DS1-27-56 DS1-27-03 DS1-27-06 DS1-27-09 DS1-27-12 DS1-27-15 DS1-27-18 DS1-27-21 DS1-27-27 DS1-27-30 DS1-27-36 DS1-27-39 DS1-27-44 DS1-27-47 DS1-27-50 DS1-27-01 DS1-27-04 DS1-27-07 DS1-27-10 DS1-27-13 DS1-27-16 DS1-27-19 DS1-27-25 DS1-27-28 DS1-27-34 DS1-27-37 DS1-27-42 DS1-27-45 DS1-27-48 DS1-27-40 DS1-27-51 DS1-27-53 DS1-27-55 Factors factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:On-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Post-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet factor:Pre-diet L-alanine 20806520 15896370 24700820 12916760 13034390 23315850 16721690 15311210 17686160 18359450 29929080 16234120 12901070 21805750 12569100 13636640 11744380 15095770 20079150 13935690 13579010 15145050 23367800 20650440 19334350 15418360 14279520 19618230 18647380 12070830 9211699 15184070 22699350 17956830 22669640 22631260 22986500 17310800 13899240 28116130 19710610 22800500 28755920 26893510 13770880 16659230 15164170 20412460 17385460 18406280 L-asparagine 940630.2 962185.6 1449062 1040722 925923.8 1193138 1589101 1062821 910795.7 955693.8 1316259 889764.9 875313.6 1138982 1024668 1044846 850888 1129036 1282976 913934.6 1144611 1322068 1145491 1449410 1490507 1006006 1004343 985495.5 1173193 1071020 619016.4 1440151 1191077 1031125 1743352 1090756 1236672 1236245 972282.3 1665126 1102969 1042514 1245005 1096307 999116.6 1071279 1021156 1212450 1028008 1111606 L-aspartate 1637170 900273.2 4659888 3329740 3687755 4791363 4109387 3339588 7422772 5649406 10993890 8085332 646952.4 4415303 867853.7 1835692 1335897 2718664 1457972 970787.8 2085332 969087.2 1931621 840897.7 1259819 3072547 1320784 1115882 1149092 4652822 1961123 2958985 939239.8 1041359 4362644 4556048 4039655 5410274 3652699 3390708 5092162 4608970 7552644 5943414 5402588 5116458 6765636 1388502 2297228 1349879 L-cysteine 941521.2 994176.9 783660.6 650783.2 1439122 1706214 1116884 1200266 1441379 1196975 1334162 1481560 1059364 801089.8 998749 1083037 1257954 1325559 597549.7 950315.7 964955 809073.7 1811328 2113334 1127719 1146870 874369.8 1144771 1703860 1476707 795327.8 1144306 938302 773795.5 1049491 847254.8 1213219 970843.1 1113193 771085.8 1623315 1251587 1673297 1481305 974101.2 1124464 1066702 2011757 1747787 1084174 L-glutamate 1443234 2851370 2169593 1592336 1689242 1879823 1323557 2032370 2495826 2574362 3081484 2774873 1465550 2130211 1748863 1152801 1576732 2543269 2468813 3147806 3852387 3949473 2160985 7507426 4440966 5232238 1965897 7123076 7325680 3905611 4415152 7797380 2646708 2094749 2480766 1708571 1805074 3192896 2144563 3485857 1801875 4971272 3072769 2737437 1339799 3832078 1712131 1841845 2764655 2104242 L-glutamine 22123580 20916140 18466060 22560780 22135740 24683060 32517630 23276140 23796890 24433340 24440150 21182900 16977090 26535110 20637950 20618400 18922140 21384670 25548370 19340270 22666380 28158010 29062220 25651290 28004900 24483830 22734040 23919390 26030350 24227610 16735980 26583050 28979040 22719070 28490410 26573970 23405070 25745490 23314650 25492640 28433080 23205430 26442890 22372440 19623800 24333790 19857670 24206870 24885810 22165220 glycine 3514392 2935312 2311930 3122011 2041080 3066821 2814949 2438582 2750350 2479390 2376459 2174072 2399813 3383719 2142926 2576108 1978480 4201870 3301925 3689266 2552721 3497964 2769695 2872091 3479671 2888847 3063102 2403647 1991439 2483312 2284398 3581364 4049766 3414611 3752939 2903077 2930039 2681104 3141750 2692285 3464063 2631619 2190493 2868150 2762562 3320162 2211637 2917149 2976926 3787231 L-histidine 2660881 1928366 2640983 2316710 2466253 2700559 2933687 2690298 2959695 2326752 2843366 2573325 2548363 2027423 2607222 2248772 1972259 2464471 2619578 1915791 2477344 2376205 2407147 3008546 3073623 2327045 2155166 2715901 3119436 2132965 1621566 2331768 2543664 2306615 2830973 2054609 3018029 2763156 2587948 3032136 2618216 2656731 3114031 2452997 2049612 2236018 2368326 2759750 2391954 2392481 L-leucine/isoleucine 63718370 49740500 90598740 47720170 42581070 60829920 50534820 41905360 83541220 62702010 77366700 65296620 45783720 43562280 65323310 33103900 40398550 52414680 44198950 51215880 42172480 55183520 67703870 47825990 42519890 42220240 51828180 80825030 69719140 42141450 36559240 52445600 48743730 55193960 42656160 45066640 66985720 58650760 37560400 51516610 49338840 54011140 78843390 66796260 48790090 44773040 69911450 72349830 44537880 40248490 L-lysine 7495500 5340786 7938694 4989032 4629424 5757078 5729732 5819362 5934814 5827134 8906260 7180846 4674786 4284928 4857604 3217132 3773593 5833248 5483612 5592826 5157338 6479146 7163406 7043336 5285160 6377920 5466966 6072760 9234771 4946150 4284554 5162236 6210228 5836172 4702116 4616760 8011292 7279232 4362728 7782342 4334982 5418986 9228431 8317108 4987545 4952432 5001188 5763348 4590915 4760670 L-methionine 9582168 6697120 12245900 7042682 8162114 12491860 13550400 8672639 12495890 9805943 14929290 8892387 6262096 10738990 5867338 8097706 6901880 10359990 9047055 8686873 8036914 9954980 13587580 9911269 8788839 8538912 9330142 10346220 11877070 8273878 5834256 9188528 12434600 10178060 9708397 7549364 11987450 10302380 9745749 12234640 8839483 9094804 15711290 13569150 9155688 9016785 10313770 10433260 12753110 7772576 L-proline 85559810 60111600 129187600 42276360 70838730 78984980 86191270 47361210 63852740 63086180 76587810 69726240 45196200 83422330 55127870 53925160 62170720 51662060 97952900 68184200 91852900 66386720 108843400 106462900 149514100 50186590 64368800 77624900 70683050 64832010 38708450 98239870 91815110 67713220 97351700 55803920 138289600 67682230 89898140 72176220 59313830 65305630 116088500 95737750 54783540 83787220 62938740 122104500 80080060 67653700 L-serine 1819529 2275674 1462040 1767045 1566650 1522182 2660286 1691579 1424962 1676516 2072852 1284716 1442624 1879915 1488640 1095052 1344417 1534669 1954570 2110992 1824407 2372660 1952854 2384897 2772770 2171072 1811327 1688912 2471689 1947345 1405605 2435857 2102536 2080388 1774098 1819290 1514143 1956129 1954944 1887347 1747576 1432146 2002434 1471156 1673318 2169533 1281831 1341302 1279301 1673081 L-threonine 5179996 6144544 5330204 6286498 5475482 6490558 13207390 5896128 5094216 4435928 7226410 4962018 3571359 7009080 5168722 4588706 3680201 4872172 7529190 5591157 6628132 9925693 9385849 10312170 13270470 6400558 6035650 6156310 8284928 7285616 4124330 10607050 7903886 8105796 9644540 6417908 11442980 8789476 8583357 10608570 6303224 6467552 12570750 9117863 4793321 6721676 5131018 5902454 4974802 5192826 L-tryptophan 49695760 41935080 60450210 36950390 45545880 52829930 48178480 52719900 65747780 47372660 50278560 56691580 49042990 40433670 62455240 26181180 25136140 50965370 38195720 47639220 42475160 37007680 77665720 72819670 53626570 35333860 36646760 50745870 55129320 49445440 27239070 41177030 51206640 35228970 45589040 39499360 70371960 51332720 48675280 38687460 47504140 45001100 48339010 54837240 30372200 46389160 51650250 48162140 36785200 38298400 L-tyrosine 23933240 15469900 39306460 14373060 22894730 26059300 30583790 18103470 26477260 24510680 28025420 20076950 16875190 18855780 23129510 18615040 10284350 18039320 23151330 19288070 20312880 20205990 39041160 24921960 23881990 19697090 19943410 32420980 29543470 17381460 15492100 22421830 24029920 18294730 17091380 15111550 31299510 22615090 24547250 29300900 20077490 19473470 29955450 25533340 20316150 22373030 19661200 21868160 20979810 13991130 L-valine 134856000 91089020 177910000 100384800 98199350 140656600 121826000 88788500 175549100 126131000 152916000 104619600 88062820 74031740 127238400 74654220 85572200 126719000 84599980 95502940 74582150 117817300 143769000 116734000 83235870 76145480 86692740 158478700 121475700 76928870 58506690 91175080 111753200 111516800 70447860 79894410 115136700 99375360 94134620 93497220 83108020 96731780 114126200 103929400 81715050 86998480 123050500 132516400 86475710 57846080 Guanine 499550.1 320854.7 714811.2 347368.7 379162.7 589568.1 567792.2 394784.7 501058.4 449372.5 626443.1 467828.1 292114.5 482025.9 426384.9 366525.5 324007.9 317743.8 423094.2 411552.9 426433.9 449634.2 621955.4 460855.2 483626.5 368013 406808 497165.7 449906 317376.8 264710 436035.3 560997 320541.8 393114.8 342172.9 645727.6 446647 431438 567700.3 392451.7 403082.5 735415 595568.9 394840.7 426072.9 358277 450997.7 556586.7 437441.1 Cytosine 23133.94 43267.52 76261.69 41199.91 61564.74 71303.51 60051.23 65766.52 89392.29 60142.5 73355.69 18289.86 51234.98 36817.69 54125.8 42207.76 47301.01 45835.55 42086.64 53427.53 63572.19 66952.35 53826.37 61454.19 37833.19 48938.19 51271.09 71610.04 57924.25 48605.79 33739.98 66131.71 54650.2 41358.16 63251.87 40777.04 58957.57 52235.21 48494.29 59554.12 36022.46 31853.99 56877.98 64735.06 44011.81 47725.59 58347.07 116592.3 51082.98 38450.31 Allantoate 258593.9 227354.4 210105.6 185392.2 186557.2 253605.8 337479.8 255758 172845.7 186675.8 189128.1 203634.7 189448.7 229051.7 269610.7 138539.8 174149.8 174106.8 525922.2 191317.7 297560.7 333193.4 257406 681095.6 546551.3 313894.5 420696 219298 295410.5 270122.9 159932 425136.7 254642.3 328067.5 197075.6 227143.3 231387 377921.3 304703 441994.6 311141.8 240461.4 258080.6 269620.6 216125 387146.5 217004.7 238102.4 184556 284058 5-Hydroxyisourate 742558.6 479553.3 570027.2 632929.6 367854 943838.2 851256.9 637508.6 820734.3 753337.9 1166256 696065.3 357798.3 762959.6 572395.8 509400.3 522515.2 686343.7 510556.5 466125.5 423877.6 631963.8 789196 534940.3 591527.8 605311.8 677511.9 655760 736373.5 554377.2 371315.7 629612.3 651117.1 715769.6 744265.7 747110.2 888928.5 660486.9 648828.7 539415.8 740304 545136.9 1022964 841574.5 534801.9 688919.1 751804.9 686011.4 498750 678844.3 5-6-Dihydrothymine 6082134 3213202 13418280 3141840 11001060 3121097 3601629 3097986 2294630 2601397 1639364 6046272 1379478 2404295 6028842 11946060 3615430 6185392 5505994 3882435 12527360 4465348 14772440 5826646 2897131 4318488 1776502 3251660 1913217 5477235 1297595 2632733 5993562 4718816 10121440 3910684 14211210 3302871 3922758 2894837 2770644 2445700 1582428 8355478 1390592 3524529 5827882 9167686 14883300 5739256 Nicotinamide 195817.5 141366.5 277988.3 138915.8 161904.3 306266.3 165712.8 153962.7 268643 211038.8 386897.1 214826.8 158056.9 157664.9 216049.1 170560.2 160699.8 318015 440192.7 263988.4 167151.1 181059.4 272884.8 191034.7 153443.5 203428.6 221114.6 268327.1 195375.2 226591.3 174412.3 164648.5 157596.3 171238 208979.7 161248.7 193846 128399.4 175944.8 173329.5 188578.5 188035.3 303966.2 305227.3 153275.6 194298.9 258294.7 209527.7 193292.1 227534.2 Glutathione 9949.452 19250.37 11971.94 17842.21 39502.15 48655.78 35746.77 54855.74 92912.34 54063.94 17682.05 74030.87 38782.59 19400.19 34944.92 51306.49 41568.84 11779.91 27031.76 42713.57 37205.04 57606.71 28317.53 55877.21 29052.02 7410.144 57667.41 37173.29 0 4073.777 7488.711 9845.249 49066.14 37172.03 51826.71 29612.14 0 10457.19 19792.15 16840.51 43184.19 49840.04 8261.397 47076.86 19617.67 31322.43 12439.03 22181.86 99819.44 31285.33 5-Oxoproline 9696474 12989490 8885409 13759030 13614450 9658825 19473280 14705040 9941342 13390850 9125792 10653540 10892310 16972860 11556560 12564940 11912560 9136340 15998430 11542930 13524600 17927100 14320100 17506710 16718450 15345000 13606810 11983420 16127210 15514540 10922100 16317310 17277380 14034080 17216510 16602750 12118760 15854680 14612580 16300560 17091790 14231480 12550540 11165110 12211930 16702610 10535710 8563980 15646820 13827640 S-Glutathionyl-L-cysteine 34805.4 22162.1 27623.65 21209.88 44958.64 58523.17 41755.8 43749.07 60767.66 33605.5 21023.24 42868.81 43898.14 13557.92 9623.622 35263.59 6086.663 32072.06 45687.21 20854.86 18757.66 19359.73 23960.75 30520.9 32769.87 21476.54 74035.47 7663.489 0 18830.88 0 2917.595 8454.217 30229.01 41523.84 25138.06 15574.99 31896.67 8726.24 31630.31 36653.54 12975.82 22744.02 0 19645.08 0 14074.55 7627.083 72521.27 27324.74 Cys-Gly 778168.8 500128.3 685255.5 495977.3 1043806 990903.4 762654.6 845649.2 1174638 981427.5 921849.8 968393.6 536466.9 826531 789021.3 714528.5 881268.5 939687.5 685230.4 772280 610771.6 704893.8 1178046 1585596 816492.8 566329.6 681761.8 691723.7 752215 687872.2 335079.2 834178.5 679533.9 491213 950460.8 771179.8 866276.8 742319.8 613628.1 826187.5 979494 721828 756659.2 1009809 547721.1 1048546 815815.8 1271414 1329748 776301.5 gamma-Glutamyl-Se-methylselenocysteine 107856.9 99608.01 83208.09 104447.3 76979.96 88685.31 145124.1 129012 66594.27 55895.63 75959.79 103217.8 72477.85 80519.45 107358.4 57782.17 75687.16 38706.28 229570 72571.72 90168.5 181691.1 123231.8 325879.9 270093 140876.4 190483.2 121289.9 99951.28 113484.6 67444.99 156448.2 116078.3 120914.7 92557.01 98556.88 91990.01 150989 146435.5 183349.7 121328.1 94230.45 80787.93 82170.52 75242.43 151373.3 99011.27 88392.91 68986.45 123985.8 gamma-L-Glutamyl-D-alanine 436779.5 268757.3 596265.3 352221.2 400240.5 598930.3 458525.5 335711.7 514887.5 516337.6 643333.4 549365.9 122872.5 483126.5 222507.9 369872.8 203223.1 267429.7 666226.9 196946 316352 200266.4 488582.7 488622.6 394667.4 300053.4 246679.2 289224.7 273543 407052.5 129510.7 304746.3 502121.2 266040.8 594824.7 548590.1 637882.4 597685.4 464256.9 606725.2 548536.4 468251.4 608627 767489.8 485800.1 493666.2 474482.8 387159.8 739576.2 370453.8 gamma-Glutamyl-gamma-aminobutyrate 26564.84 34529.67 40797.14 39628.48 39803.51 38147.18 56584.43 28197.42 77478.51 65513.21 65851.76 47347.77 14916.71 17863.43 35466.44 51564.93 36028.13 35259.74 45396.72 45668.68 43025.73 36949.11 37660.25 63346.21 33410.54 29671.97 29642.68 34950.12 13719.32 45758.25 16258 13525.62 17700.9 18863.48 36974.44 45188.19 54596.75 46232.15 43690.78 28260.03 40678.9 41515.18 36103.23 36930.58 34196.29 20983.64 44840.8 48491.75 33842.8 19160.72 (5-L-Glutamyl)-L-glutamine 751920.7 562878.6 543126.2 931618.2 1037348 745598.3 1030702 727681.2 817378.8 951786.8 497954.1 691186.4 443879 736285 521776.3 903943.2 684812.1 610888.4 1396462 543104.9 766475.6 591201.8 994036.8 1266530 1249062 693343.7 842893.4 452876 689635.8 658585.6 406369.5 744519.9 1139336 637132.3 1206290 1089853 954959.2 955746.4 889017.3 970132.1 1178872 812275.5 835099.3 881811.4 628774.5 826977.2 587393.7 719423.3 1592667 740676.5 L-Homocysteine 1188907 201201.4 498348.8 267144.7 207908.9 404729.9 410728 223159.3 629614.8 264562.4 316029.9 320996.9 469487 315455 195515.7 174364.8 225984.2 371785.5 623054.1 231097.7 461055.3 518659.2 370826.8 367819 322332.6 612886.2 251202.7 581263.8 410630.6 312309.1 191473.5 211042.6 936532.8 286662 477220.9 692258.2 742034.2 280510.2 264884.9 420367.8 294166.2 323269.2 351470.2 384265.5 238806.8 452107.3 163953.4 700197 411518.2 301146.2 Dimethylglycine 6420528 3915685 2915697 3228533 3080663 5891386 3597037 2560103 4200412 5668542 5237719 3854575 2094077 2540404 2474138 2818981 2966319 3608234 3045210 3892142 3877043 3654817 4895388 7078172 2681573 3878591 2816252 5729478 7482574 3440023 2259182 2272901 3401949 4551718 2411271 2692386 2377426 5953616 3036179 4451154 2756148 3602947 5388106 2881490 2402440 2378049 2217398 3996556 2540384 2237834 Ornithine 1543983 1142164 1355081 804498.4 631716.5 1515850 1329597 933611.8 1184046 997927.3 2063683 1396135 764359.4 933106.3 1284372 477444.8 658043.7 1059903 1753012 1228573 907632.7 1515786 1337762 3045171 1969601 1335628 1685844 1240091 1469459 1132465 743124 1533852 1107905 1150200 920889.7 945548.3 1318999 1263983 1266754 1616944 1092902 1038572 1450562 1550056 922340.8 1525889 1171287 1557440 739566 967323.8 L-Citrulline 2643648 1671375 1657402 2052068 1979149 2559528 2827402 2656007 2452541 1832698 2067216 2564342 2565788 2760566 2195488 2203653 1835872 2272503 2984904 2040288 3303482 2683717 2464980 3728008 2768493 2595853 2346319 2206866 2429423 2492231 2743524 3790138 3453267 2477678 3239428 2187974 2278449 3208151 2575138 2904828 2660778 2020666 2324528 1921357 2965015 2959232 2295170 2931470 2096919 2203900 Cadaverine 47138.27 57773.11 20786.66 4169.919 6261.522 20626.84 8000.297 3703.472 12623.23 7422.622 10957.83 8061.287 217300.7 1624.859 296779.6 7523.777 213863.1 8515.567 147405.1 39578.2 5157.824 7376.916 6818.156 52665.95 7836.539 27229.44 6370.49 9669.247 30834.81 13394.03 3879.515 5861.583 88932.04 189481.3 8356.08 5847.656 17084.31 5085.46 15122.06 9562.999 5377.016 7013.331 16909.26 15996.45 3549.87 17951.02 19443.37 461587.2 17227.79 5486.382 Spermidine 32276.8 15114.18 12464.68 12589.78 35170.1 11529.25 5917.581 36320.91 6792.344 7710.422 14247.17 40150.07 41555.29 57826.64 14366.02 40538.64 6772.524 8622.466 12463.07 71897.59 5760.714 13267.77 9212.605 2364.829 18856.8 19475.79 52582.48 1488.823 9285.023 20077.2 22166.45 7204.977 17296.72 27632.78 12193.21 35184.72 11259.22 17069.24 25347.16 10832.79 7769.055 8955.611 0 16032.48 42420.76 12283.72 6359.209 32998.96 0 25269.47 alpha-D-Glucosamine 1-phosphate 23237.46 23412.16 41563.93 13950.61 26893.13 11918.95 19857.48 16963.25 28097.29 14448.7 29219.3 21856.67 8596.06 18332.68 39836.97 29553.42 17655.66 11390.41 14159.97 29551.97 5860.203 32994.37 43340.84 35168.08 5928.028 28269.34 8936.796 17731.81 19070.94 29533.98 8985.164 15938.72 30976.03 16387.5 10511.87 24427.8 15810.97 33395.7 24334.52 15395.71 21240.1 28071.55 13620.14 21095.67 14296.3 25154.96 41224.63 6784.404 47890.75 12568.31 D-Glucosamine 270219.4 216494.4 296494.5 270780.8 258320.4 309844 207986.8 370605.8 276333.8 342574.2 270429.2 213732.9 222983.2 435378.3 274879.1 376268.4 228591.1 209320.1 268411.8 235411.8 213712.1 332246.3 209375.3 195963.6 201598.2 285644 197538.2 317025.9 406390.6 309594 297778.9 187748.6 187827.5 190835.8 184609.8 257908.1 238256.7 253785.8 268077.8 182258.3 290236.4 255240.1 308610.5 288318.2 298270.5 275439.7 281074.5 357322.8 328650.4 239068.6 Phosphocreatine 122966.6 73387.26 107088.1 157868.3 176564.6 200283.2 154444.3 142020.9 237163.5 180795.2 102355 161195 115734.1 57001.18 177643.5 127691.7 181877.5 123152.3 131712.8 72640 79449.34 141172.7 201100.6 80463.38 99417.68 53120.61 183739.6 75214.79 80537.4 108533.5 50307.95 63480.89 158614.2 107208.8 146377.7 191613.2 157347 153744.6 124654.9 96467.63 148404.1 122339.2 79490.15 216424.5 110263.2 96666.45 122283.3 174431.1 145504.8 78233.3 Creatine 26089190 19336380 13687180 16453190 8709891 20702090 18182930 17031460 15717930 15553280 40562270 22318370 15072670 22760420 14595060 5825330 9804097 8179258 30686510 22117910 13388990 27191830 18016910 52564420 20359110 27478630 13624420 32692840 66676990 28476130 30421620 23060390 18006970 48994560 3872087 13281940 6591188 32392750 13948960 31612030 6790426 18961500 51442900 15122440 23270130 10842200 17418250 16485970 3869804 6485254 Creatinine 47913300 50036580 52515930 40387110 49894000 52633930 45893980 53167460 55365850 52636590 37964200 63690000 40876510 33416030 45218410 44841850 46920880 49551710 39357920 44333380 50175860 49357790 69930550 73997600 31419180 44542850 34972800 41662160 36565810 48433320 27931350 39066540 49112380 50361870 58327370 49010290 50988080 45152980 33068470 40849160 47088490 36684760 39612850 50091460 39409520 43019880 48796030 53100990 51706510 36234370 4-Acetamidobutanoate 647671.8 1178724 1042811 220567.1 150329.6 318844.2 489947.4 173718.8 132255.8 1485680 93809.6 362664.5 700504 59029 1865982 492657.5 304531.3 311862.7 1287289 78662.62 187130 712449 158772.6 1352231 1537262 717527.3 57497.72 230554.8 96105.4 431347.5 487677.2 294711.5 246414.6 427590.2 290433.2 823219.5 244320.2 350194.8 1381694 447583.3 118853.5 345339.8 173007.5 167144.4 142517.5 145933.2 1131144 109047.6 182220 269937.7 N-Acetylornithine 1111382 495146 1487405 440190.9 746692.2 667454.5 4558796 413099.6 1236904 910284.3 661761.7 634181.8 482584.2 580165.2 342035 337425.8 634824 305864.7 754246.2 589202.1 779252.8 337140.2 485740.2 190402.8 406500.8 274349.3 425540.2 503189.8 398218.9 656134.2 329096.4 395136.5 780828.8 702490.8 1485871 962554 888869.5 431849.8 522682.7 581549.3 566789.4 559671.8 808966.3 663308.8 539006.9 648922.8 540322 663574.6 694713.4 276366 Guanidinoacetate 862267.1 605694.3 570701.6 573795 475383.7 702582.3 1169821 712176.9 682621.4 749128.1 715942.2 891482.5 601172.8 713318.9 482866.2 576714.8 569715.2 852893.1 722155.8 562766.8 685253.2 1066951 866888 1041085 959694.6 844259.7 582715.4 692478.9 702156.2 861809 456077.7 913011.1 1080670 544633.8 793443.4 788174.5 541326.2 603439.9 796625 688022 795362.4 775962.4 618093.1 767671.7 648484.6 825975.1 540854.1 890985.3 484685.5 677584.1 trans-4-Hydroxy-L-proline 1045459 1663966 1021817 795141.7 1453289 1153138 1196939 1628795 1597956 2352147 1773466 1450378 1600910 1124141 1193702 898057.4 1208407 1045215 1359669 1380009 1013872 894612.3 2865913 1360690 1069749 893355.3 2688743 1260392 1399080 1783658 795401.8 2019491 1044847 1636610 1330948 1151065 1924754 1056955 1510206 1497218 951989.2 1202972 1281436 1709064 1873019 1291488 1132432 1594570 1154422 1432500 (R)-S-Lactoylglutathione 127008.9 180819.2 134573.8 207231.7 202504.9 166747.7 223140.7 264345.3 223881.3 245833.5 131837.7 165997.6 190327 152160.4 128380.1 260595.4 186473.5 130370.2 155410.4 96278.06 243460.6 314256.9 162531.2 144476 169835.4 247373.1 192509 244808.9 323827.2 180037.8 162333.9 296253.2 207772 187573.8 285934.5 214201.8 88568.79 236327.7 130810.4 176152.8 192590.5 197295 190218.2 128925.8 190906.6 267860.6 185930.9 125636.6 220890.8 129396.4 g-Oxalo-crotonate 581395.2 490966.1 255555.6 289082.8 245564.5 127728.2 183541 355394.8 260185.6 298338.7 929827 676967.6 224622 376999.2 524306.3 160555.1 285084.2 141785.7 32281.78 1595967 1173284 1421401 556246.6 812153.4 513507.9 1228869 898716.8 1539789 1793598 481830.2 420868.3 1739758 359786.6 389713.6 174910.2 494356.3 91620.44 186046.3 311418.5 372334.8 267056.4 128181.9 577143.4 583333.3 312111.8 522691 404817 281410.5 386145.6 165999.6 L-Adrenaline 5876826 3302114 4282698 2872219 3891029 6062058 4243302 4380122 3690289 5024168 4593512 4654322 3693965 4757228 4871541 3745752 2939528 3074043 4188714 4089123 3415890 3763106 5520470 5406410 3695668 3933585 2872757 5997498 6126540 4232958 3940308 4057379 4841270 3631448 3500364 3837760 3898303 4284296 3295801 4657367 3009208 4992338 6031290 4432928 4567394 2812814 5555111 4942642 4360040 1876821 Ectoine 124302.6 107619.8 177037.5 174070 174390.4 175685.4 238906.4 113607.5 151837.2 148986.2 133207.6 169626.3 155515.6 109498.3 244359.6 66559.96 66128.8 226260 108844.4 105109.4 75286.85 190511.6 267274.8 118340.8 116926.6 91313.94 57221.46 212507.4 160292.8 127219.2 94952.62 86316.27 80068.71 86179.35 143385.5 203544.7 156967.6 195152 128597.2 227148.1 126843.6 208237 153902.7 130914 139216.1 110496 412317.2 412607.2 133432.5 82367.48 N-Methylethanolamine phosphate 4477590 3058021 5599192 2791275 3643404 5415620 4082135 3128488 4681923 5078582 6513948 4270524 3205636 4970828 3504252 4100995 3224940 2775069 3472371 3325585 2824855 3483586 3587969 4295358 3339075 3067557 3754990 3521916 5213814 3915900 3012406 3542719 3881182 3639336 4134805 3803768 4936208 4598432 4478292 2135297 4491302 2882672 5399332 4392572 4017995 3946207 4202862 4776607 3688457 3251969 Acetylcholine 2131808 1241638 1728503 1047499 1691476 1913325 1689677 1311224 1600884 1429837 1609007 1728054 1067066 1718209 1022653 1661905 964041.3 1228384 1370459 1528294 1216357 1387224 2696076 1930939 2015895 1093564 1106250 1409755 1624572 1474465 667601.4 1530162 1391043 1602773 1229817 1660734 2103683 1546267 1639733 1297280 1303237 1029943 1891420 1740302 1335511 1142529 1328824 2139932 2508322 1144659 Choline 14133650 17738660 15431480 7608846 8698896 13528160 11522870 8296340 14345120 16221330 27396390 15052460 11365220 9746296 10921260 8182166 11174760 13771460 11514760 20902080 12401590 13983900 16466460 20223470 15854780 10425220 9018321 12496390 23675680 16625120 8366634 11446310 13243610 13584410 12741310 10452040 11464420 11751230 12019860 13148170 14568710 10908240 22314680 9515908 7407800 8743771 10763040 13151730 8119194 11923270 L-Carnitine 55171340 35107120 42518860 25770170 38577340 57335230 46497840 33698640 35664890 46826810 62793800 51262080 29052670 41258260 42361030 41523710 27569110 30844700 52126410 39820590 33950390 35964450 63255950 62660440 38636240 33847110 28837260 50511140 73906860 48027800 30505030 41083580 49623660 46856360 34547120 36774800 37561030 47078930 34485740 42104880 30303650 42380730 73901580 52936750 37811880 27485140 46936410 45660000 44205420 22641700 acyl-C2 (acetyl-carnitine) 55828390 24164940 23073230 33509480 40190270 31572270 39157150 14956820 34324430 50013430 44499460 27844300 14696970 14860540 46007560 32780390 35103660 22665360 21369930 32431560 26620070 44985170 59383000 51572240 19433390 21437640 15728030 38413920 41381650 43760500 15272860 24696930 34136590 37004780 20059630 26489340 31433880 25841910 24732210 13488740 20133270 16782040 40033410 24452900 20230970 19857400 33904330 40630480 46129440 10697560 acyl-C3 (propionyl-carnitine) 1234488 904672.2 2027350 577971.9 934725.2 1461488 923454.8 564524.3 1354109 984051.4 2368110 1618869 483145.5 497443 1176579 1008872 540910.2 621246.9 849144.2 1088708 711151.1 733219.2 1342242 1579513 734679.1 537290.8 580860.6 1412537 2478791 852316.8 517101 659592.1 855665.2 1384590 741085.2 563576.6 1065887 1006519 788962.7 535839.2 623809.9 723004.3 1909076 1386150 816427.8 484170.5 1177619 1372006 634900 413537.2 acyl-C4 (butanoyl-l-carnitine) 101934.9 72880.77 145064.7 58614.66 86896.04 120098.3 53282 43069.91 75791.62 65851.88 88715.52 126131.4 82971.23 31604.07 142690.1 81346.54 69881.61 47354.5 56358.2 45133.36 39757.26 89215.53 108400.1 46287.06 48358.14 32952.54 15423.66 134538.2 88085.88 73414.26 56952.18 60482.75 34530.83 58544.54 52959.78 55355.28 131898.9 68531.24 49143.43 45142.03 20503.39 66411.91 107748.3 97734.28 50087.64 24335.37 191327.3 159402.1 39192.98 17757.52 acyl-C5 (isovalerylcarnitine) 1448952 1515161 1293371 431072.1 893872.5 1316763 771383.7 641845.2 904475.3 625992.6 1155966 812649.7 624241.8 312527.8 567905.9 547340.4 607443.6 518080.1 547115.9 661267.1 601667.9 956010.1 1231074 1590460 1513726 517128 309314.3 764673.2 1356755 725562.2 508900.1 609098.2 510388.5 1132398 512806 631119.1 1140858 695712.6 533670.5 823824.8 330562.3 424198.4 1148198 539775.9 475084.8 400122.6 667398 1026182 423694.2 460466.9 acyl-C5:1 (Tiglylcarnitine) 125126.6 78285.84 220651.2 73656.51 122028.1 208457.4 146780.4 70092.06 103185.9 151785.1 261548.2 148325.5 104734.1 34972.68 201463.5 64879.08 149347.4 84704.23 67345.91 63616.36 130225.2 67922.7 217043.4 142245.5 52210.81 57829.94 46072.39 165074.5 199963.5 133565.7 76811.53 48119.39 63576.68 147759.2 101692.1 81884.43 136833.8 104350.7 78224.47 98132.12 42507.15 120264.9 193975.5 71443.18 53907.31 36679.47 188342.6 122839.8 41990.36 54759.21 acyl-C6 (hexanoyl-l-carnitine) 345334.9 252284.8 120499.6 103857.7 182196.3 154102.5 315589.8 150900.1 327132.4 458736.6 283733 229089.1 115575.2 134316.1 167785.2 595956.8 259470.8 94224.35 134978.1 125326.7 157893.4 241195 262834.1 304770.6 191105.2 123418.3 142930.5 200742.4 329415.3 260578.2 99793.66 146038.3 253468.3 349716.3 240706 175238.7 136502.8 159126.7 178787.3 108182.7 196037.3 118929.5 384130 142086.8 121173 133149 206848.6 313981.7 634560.9 83189.07 acyl-C8 (L-octanoylcarnitine 2491269 1699919 536056.2 754966.2 1429343 1110410 2287783 979708.8 3339562 4412896 2107021 1840954 983632.2 757594.6 974459.3 5150390 1984331 880825.5 1161458 1061992 1143545 2267073 1540837 1460308 938017.3 1154563 1133192 1386693 1297019 2497861 436191.2 1061271 1762156 2848717 2884506 2691813 721651.4 719577.4 1049164 1089548 2163030 891677.7 1957325 938127.2 668549.5 1193826 1036309 1932319 5748524 539488.6 acyl-C8:1 (octenoyl-l-carnitine) 1144200 1015484 997239.7 468008.6 1397183 3169359 1138011 508882 1355123 2050199 2426490 2555440 1379840 523893.3 512657.3 1378832 1053994 630932.4 725680.3 742622.2 1156713 1107161 2123679 4172136 1000575 760644.6 563758 2974791 3547069 2428434 1436922 620952.6 1288989 1153780 1635211 956709.3 1675129 2120223 615807.8 557546 951129.8 545385.9 2195206 1304282 1771459 787334.4 438996.7 1768904 2966512 277647.3 acyl-C10:1 (O-Decenoyl-L-carnitine) 1848752 1341204 493670.6 565705.9 1206738 1628662 2158123 924202.2 2682770 3441939 1576519 1405526 1024661 551692.4 1261017 3541795 1177576 669176.9 877741.2 682800.9 1029324 1040004 1258099 1592281 934793.3 650397.9 782229.3 1336878 1428594 1142125 414100.5 413019.6 1568106 1643560 3032760 1450205 764125.5 1219923 952071.3 876463 1628429 885889.4 1488809 615642.5 784698.1 879698 798344.9 1744793 4069227 560975.1 Bilirubin 720093.6 218971.7 311900.2 484684.6 386567.2 530047.8 248845.2 121532.8 312077.8 277084.6 360921.1 147161.8 106499.7 154003.1 916929.9 1812378 1253880 1926263 1436700 889843.2 1860027 1619619 2508128 4008191 1509198 727093.1 703473.8 1062903 5316778 705633.7 823266.9 709637.8 2296647 766294.3 902327.5 983740 1174283 936059.9 760257.8 1024236 1474191 782062.3 2269457 1430897 1063103 2147631 1091624 1335511 2797901 1154118 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID m/z r.t. L-alanine C00041 90.05566 0.6436465 L-asparagine C00152 133.0607 0.6448501 L-aspartate C00049 134.0449 0.6631347 L-cysteine C00097 122.0273 0.6745232 L-glutamate C00025 148.0605 0.6449742 L-glutamine C00064 147.0762 0.6433383 glycine C00037 76.04005 0.6423455 L-histidine C00135 156.0768 0.5928553 L-leucine/isoleucine C00123 132.1019 0.6862464 L-lysine C00047 147.1131 0.5856591 L-methionine C00073 150.0584 0.697204 L-proline C00148 116.0711 0.6605852 L-serine C00065 106.0505 0.6415964 L-threonine C00188 120.0657 0.646426 L-tryptophan C00078 205.0973 1.747016 L-tyrosine C00082 182.0811 0.6755493 L-valine C00183 118.0867 0.6747919 Guanine C00242 152.0556 0.6754601 Cytosine C00380 112.0508 0.6690788 Allantoate C00499 177.0607 0.6061106 5-Hydroxyisourate C11821 185.0311 0.6436889 5-6-Dihydrothymine C00906 129.0662 0.6438684 Nicotinamide C00153 123.0556 0.7043744 Glutathione C00051 308.0905 0.6744895 5-Oxoproline C01879 130.05 0.6442001 S-Glutathionyl-L-cysteine C05526 427.0939 0.6483705 Cys-Gly C01419 179.0485 0.6644948 gamma-Glutamyl-Se-methylselenocysteine C05695 313.0338 0.6206779 gamma-L-Glutamyl-D-alanine C03738 219.0975 0.6671818 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1132 0.6739472 (5-L-Glutamyl)-L-glutamine C05283 276.1189 0.7021459 L-Homocysteine C00155 136.0428 0.6870256 Dimethylglycine C01026 104.0712 0.6571748 Ornithine C01602 133.0975 0.5882422 L-Citrulline C00327 176.1031 0.644418 Cadaverine C01672 103.1235 0.6176838 Spermidine C00315 146.1651 0.58801 alpha-D-Glucosamine 1-phosphate C06156 260.0528 0.6623582 D-Glucosamine C00329 180.0867 0.658132 Phosphocreatine C02305 212.043 0.7001954 Creatine C00300 132.0769 0.651583 Creatinine C00791 114.0665 0.6465368 4-Acetamidobutanoate C02946 146.0812 0.6553148 N-Acetylornithine C00437 175.1076 0.6679595 Guanidinoacetate C00581 118.0615 0.6420634 trans-4-Hydroxy-L-proline C01157 132.0656 0.6483464 (R)-S-Lactoylglutathione C03451 380.109 0.6662721 g-Oxalo-crotonate C03453 159.0276 0.6761248 L-Adrenaline C00788 184.0961 0.6434208 Ectoine C06231 143.0818 0.66902 N-Methylethanolamine phosphate C01210 156.0417 0.6517635 Acetylcholine C01996 146.1176 0.6570374 Choline C00114 104.1074 0.6377051 L-Carnitine C00318 162.1125 0.6430774 acyl-C2 (acetyl-carnitine) C02571 204.123 0.6758406 acyl-C3 (propionyl-carnitine) C03017 218.1386 0.6759059 acyl-C4 (butanoyl-l-carnitine) C02862 232.1543 0.6985252 acyl-C5 (isovalerylcarnitine) C20826 246.17 1.777792 acyl-C5:1 (Tiglylcarnitine) HMDB02366 244.1543 1.77357 acyl-C6 (hexanoyl-l-carnitine) HMDB00756 260.1855 1.82166 acyl-C8 (L-octanoylcarnitine HMDB00791 288.2166 1.886119 acyl-C8:1 (octenoyl-l-carnitine) ac111 286.201 1.860569 acyl-C10:1 (O-Decenoyl-L-carnitine) CID57357170 314.232 1.927923 Bilirubin C00486 585.2685 1.926666 METABOLITES_END #END