#METABOLOMICS WORKBENCH belielen_20190924_052541 DATATRACK_ID:1821 STUDY_ID:ST001253 ANALYSIS_ID:AN002082 PROJECT_ID:PR000840 VERSION 1 CREATED_ON September 25, 2019, 12:54 pm #PROJECT PR:PROJECT_TITLE Phenotyping blood metabolites in day and night in type 2 diabetes PR:PROJECT_SUMMARY Our hypothesis is that diabetes leads to differential regulation of circulating PR:PROJECT_SUMMARY metabolites during the day and the night. We performed an untargeted global PR:PROJECT_SUMMARY metabolomics study of plasma murine samples collected from 10-month old control PR:PROJECT_SUMMARY (db/m) and type 2 diabetic (db/db) mice (n=3). Plasma was collected in EDTA PR:PROJECT_SUMMARY tubes at a day (ZT5) and at a night (ZT17) timepoint and was frozen. Samples PR:PROJECT_SUMMARY were shipped on dry ice and analyzed by Metabolon Inc with their untargeted PR:PROJECT_SUMMARY global metabolomic platform and using UPLC- MS/MS to detect metabolites. PR:INSTITUTE Indiana University School of Medicine PR:DEPARTMENT Ophthalmology PR:LABORATORY Maria Grant Laboratory PR:LAST_NAME Beli PR:FIRST_NAME Eleni PR:ADDRESS 97 Lisburn Road PR:EMAIL e.beli@qub.ac.uk PR:PHONE 2890976461 PR:FUNDING_SOURCE NIH- NIE PR:PUBLICATIONS Nutrients.2019. Beli E. Loss of diurnal oscillatory rhythms in gut microbiota PR:PUBLICATIONS correlates with changes in circulating metabolites in type 2 diabetic, db/db PR:PUBLICATIONS mice #STUDY ST:STUDY_TITLE Phenotyping Mouse blood metabolites in day and night in type 2 diabetes ST:STUDY_TYPE time course in a 24hr period ST:STUDY_SUMMARY This experiment compares the metabolites in control db/m and diabetic db/db in ST:STUDY_SUMMARY day and night. ST:INSTITUTE Indiana University School of Medicine ST:DEPARTMENT Ophthalmology ST:LABORATORY Maria Grant Laboratory ST:LAST_NAME Beli ST:FIRST_NAME Eleni ST:ADDRESS 97 Lisburn Road ST:EMAIL e.beli@qub.ac.uk ST:PHONE 5176144409 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 15 ST:NUM_MALES 15 ST:PUBLICATIONS Nutrients.2019. Beli E. Loss of diurnal oscillatory rhythms in gut microbiota ST:PUBLICATIONS correlates with changes in circulating metabolites in type 2 diabetic, db/db ST:PUBLICATIONS mice #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN db/db SU:AGE_OR_AGE_RANGE 10 months SU:WEIGHT_OR_WEIGHT_RANGE 70-80gr SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Jackson B6.BKS(D)-Leprdb/J (stock number:000697) homozygous db/db mice SU:ANIMAL_HOUSING Indiana University LARC SU:ANIMAL_LIGHT_CYCLE 12:12 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 6924 diabetes:db/db | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 6914 diabetes:db/db | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 6991 diabetes:db/db | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 5111 diabetes:db/db | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 7001 diabetes:db/m | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 7002 diabetes:db/m | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 7003 diabetes:db/m | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 7004 diabetes:db/m | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 7005 diabetes:db/m | time of day:ZT5 SUBJECT_SAMPLE_FACTORS - 6541 diabetes:db/db | time of day:ZT17 SUBJECT_SAMPLE_FACTORS - 2891 diabetes:db/db | time of day:ZT17 SUBJECT_SAMPLE_FACTORS - 2831 diabetes:db/db | time of day:ZT17 SUBJECT_SAMPLE_FACTORS - 7011 diabetes:db/m | time of day:ZT17 SUBJECT_SAMPLE_FACTORS - 7022 diabetes:db/m | time of day:ZT17 SUBJECT_SAMPLE_FACTORS - 7021 diabetes:db/m | time of day:ZT17 #COLLECTION CO:COLLECTION_SUMMARY Upon euthanasia, blood was collected via cardiac puncture in EDTA tubes and CO:COLLECTION_SUMMARY stored on ice until plasma isolation. Plasma isolation was done at 4oC for 20 CO:COLLECTION_SUMMARY min 800g. Plasma immediately was frozen in liquid ntirogen and stored at -80oC CO:COLLECTION_SUMMARY until sended to Metabolon Inc CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD cardiac puncture CO:COLLECTION_LOCATION INDIANAPOLIS CO:COLLECTION_DURATION 1hr CO:VOLUMEORAMOUNT_COLLECTED 500ul CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS EDTA vials CO:STORAGE_VIALS 0.5ml microcentrifuge tubes CO:COLLECTION_TUBE_TEMP ice #TREATMENT TR:TREATMENT_SUMMARY Animals were fed ad lib for 10 months with chow diet (2018SX, Harlan, 18% TR:TREATMENT_SUMMARY protein, 5% fat, 5% fiber). We obtained plasma samples at ZT5 and ZT17. Mice TR:TREATMENT_SUMMARY were held in Controlled-humidity, temperature and light environment facility at TR:TREATMENT_SUMMARY Indiana University, Indianapolis #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen tissues were kept in 0.5 ml round-bottomed Eppendorf tubes at -80oC and SP:SAMPLEPREP_SUMMARY send to Metabolon Inc SP:SAMPLEPREP_PROTOCOL_ID Metabolon SP:SAMPLEPREP_PROTOCOL_FILENAME Method SP:PROCESSING_STORAGE_CONDITIONS On ice SP:SAMPLE_RESUSPENSION 100ul #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY LC/MS Polar: Instrument Waters Acquity , Reversed phase, Column: BEH Amide (150 CH:CHROMATOGRAPHY_SUMMARY X2mm, 1.7um), CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Heated electrosplay ionization HESI-II #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS VolNormImp Area counts MS_METABOLITE_DATA_START Samples 6924 6914 6991 5111 7001 7002 7003 7004 7005 6541 2891 2831 7011 7022 7021 Factors diabetes:db/db | time of day:ZT5 diabetes:db/db | time of day:ZT5 diabetes:db/db | time of day:ZT5 diabetes:db/db | time of day:ZT5 diabetes:db/m | time of day:ZT5 diabetes:db/m | time of day:ZT5 diabetes:db/m | time of day:ZT5 diabetes:db/m | time of day:ZT5 diabetes:db/m | time of day:ZT5 diabetes:db/db | time of day:ZT17 diabetes:db/db | time of day:ZT17 diabetes:db/db | time of day:ZT17 diabetes:db/m | time of day:ZT17 diabetes:db/m | time of day:ZT17 diabetes:db/m | time of day:ZT17 alanine 1.0031 1.0043 2.0511 0.5192 0.8885 1.0601 0.8912 1.0375 0.8734 0.8674 1.0057 1.0833 0.6584 1.5871 1.1698 N-acetylalanine 1.234 0.873 1.5622 0.847 0.9199 1.089 0.9936 0.997 1.1608 1.3727 1.2786 1.5353 1.0484 1.2434 1.1849 N-acetylaspartate (NAA) 0.7253 0.6079 0.9469 0.5926 0.7966 1.0791 1.3913 1.4487 1.446 0.7252 0.9549 0.6298 1.0088 1.4481 1.0453 guanidinoacetate 0.5918 0.4469 1.6199 1.2337 1.5426 1.1289 1 1.6427 1.6522 0.2539 0.9781 0.7072 1.5488 1.0505 0.7029 alpha-ketoglutaramate 1.9326 1.6527 0.885 2.7986 0.5606 0.3906 0.4574 2.0456 1.7123 1.2753 1.2368 0.9956 0.7833 0.9636 1.0175 N-acetylglutamate 1.2353 0.5563 1.0829 1.1203 0.7708 0.489 0.7264 0.9306 0.7934 3.0394 1.0785 2.794 0.9065 1.7985 2.2684 N-acetylglutamine 0.9017 0.5424 0.8355 1.4798 1.1532 1.0185 1.1773 0.9815 0.8637 1.3431 0.5646 1.2698 0.9585 1.0305 1.192 2-hydroxybutyrate/2-hydroxyisobutyrate 1.5271 2.0844 0.9107 1.2867 0.5893 0.4562 0.4873 0.6801 0.5798 1.0943 1.233 0.6401 0.7719 1.0354 0.9595 N-acetylglycine 0.7114 0.4545 0.7094 0.4517 1.352 1.3583 1.011 0.5997 0.7442 0.989 1.2954 0.7377 0.9586 1.5009 1.143 N-acetylserine 0.9618 0.6837 2.369 0.6262 1.0984 1.4279 1.232 1.4421 1.4435 1.2491 0.7798 1.3758 1.165 1.9128 1.8984 3-hydroxyisobutyrate 1.3817 0.7271 1.0084 0.4362 0.7562 0.6633 0.661 0.6044 0.6503 1.186 1.7423 1.125 0.5434 1.5337 1.3054 3-methyl-2-oxobutyrate 0.9829 1.1361 0.2996 0.4462 1.1688 1.1379 0.8909 0.4459 0.6305 0.5817 1.3583 0.596 0.8645 1.2053 0.8651 3-methylglutaconate 1.3092 1.0175 1.1691 1.717 0.6972 0.7706 0.7456 0.911 0.7646 1.2973 1.4751 0.9299 0.7905 1.2482 1.023 ethylmalonate 1.8185 1.258 0.9644 1.3805 0.7254 0.8091 0.6269 0.6574 0.6935 2.3663 1.2547 1.3604 0.7526 0.5764 0.5671 methylsuccinate 1.1799 1.1907 2.3973 2.0319 0.9243 0.6096 0.6492 0.8999 0.7178 1.4879 1.6999 2.7799 0.7942 0.9519 0.9524 2-oxoadipate 1.1357 0.7362 1.5121 0.5294 1.5617 1.3096 2.2542 0.7009 0.481 1.8035 1.7298 0.6201 1.4231 1.556 2.0846 N2-acetyllysine 1.5277 1.0118 1.9742 0.7914 0.9241 1.4809 1.3043 2.6553 2.5414 1.3322 0.6266 1.3363 1.1247 2.4739 2.4134 N6-acetyllysine 1.1801 0.8577 1.9204 0.9382 0.7799 1.0336 1.0894 2.1749 1.6792 1.3917 0.7351 1.1947 1.0571 2.4752 2.6023 cysteine s-sulfate 1.6345 0.9721 1.5983 1.1905 1.0596 0.6659 0.3327 1.0279 0.7353 2.3721 2.1044 2.7176 0.5985 1.4744 1.5398 cystine 0.4785 0.8627 3.9068 1.3412 2.0389 2.4981 1.2302 0.9417 1.002 0.5699 0.9404 1.0696 1.075 1.7151 1.5211 hypotaurine 0.5442 0.778 0.5439 0.9662 0.9366 1.2783 1.1628 1.0115 1.2142 0.6982 1.5629 0.555 1.3168 1.578 1.2422 N-formylanthranilic acid 0.5524 0.5429 1.0905 0.7347 0.5126 1.0078 1.0305 0.7725 0.8026 1.1493 1.573 0.5288 0.6603 1.1814 1.5529 2-hydroxyphenylacetate 0.1997 1.6106 1 0.6988 0.1997 0.1997 0.1997 0.3323 0.2788 1.2437 1.0806 1.4529 0.1997 0.4689 0.5341 gentisate 0.941 2.2226 0.3572 0.3572 0.633 0.3763 0.3572 1.6931 1.1473 4.7926 4.1606 3.8414 0.9054 3.4903 3.3972 erythronate 1.7297 2.6898 1.8783 1.7338 0.5493 0.5478 0.5768 1.0099 0.8333 2.7237 1.5053 1.58 0.6493 1.0832 1.3248 glucuronate 2.3717 1.2173 1.4817 1.3774 0.9114 0.9358 0.9682 1.1295 1.2202 1.6918 1.0364 1.8562 0.7251 0.9917 0.8852 N-acetylneuraminate 1.9077 0.849 1.2157 1.0925 0.8045 0.9507 1.2383 0.7961 1.1256 1.3208 1.109 1.2464 1.014 1.1827 1.0303 sucrose 0.3606 1.6984 2.8875 0.7932 0.4753 0.8667 0.405 1.0404 0.9749 6.2366 40.0715 4.3104 116.2993 6.4934 15.2754 fructose 1.3571 4.9851 1.0807 2.3268 0.2943 0.2335 0.2323 0.7513 0.7228 4.6752 5.2862 3.9162 0.5183 0.7303 2.2204 mannitol/sorbitol 1.5602 3.7876 3.1929 2.4983 0.7298 0.8314 0.7963 2.0698 1.8504 0.5136 0.8371 0.7459 0.2851 0.3897 0.2969 mannose 1.3496 1.4361 1.148 1.892 0.7163 0.8914 0.5518 0.2212 0.2924 2.3283 0.9207 2.3755 1.0522 0.991 0.7984 glucose 2.7931 2.1897 1.5324 1.6256 0.7491 0.7644 0.7286 0.1473 0.2969 2.3635 2.693 2.3209 0.8081 0.9091 0.95 glycerate 1.1071 1.3058 0.6534 1.2505 0.48 0.5929 0.5348 0.6722 0.7825 1.7486 1.3722 1.502 0.7371 0.8924 0.9229 lactate 1.2771 1.4326 2.0717 1.1921 1.0698 0.9504 0.9558 1.4951 1.3326 0.6065 0.8908 0.8418 0.7608 0.8069 0.8266 pyruvate 0.9867 0.5785 2.9363 0.382 3.8771 3.3467 2.8825 0.37 0.2965 1.1657 1.7747 1.2708 1.176 1.2622 1.273 arabitol/xylitol 2.0927 3.1447 1.002 2.1299 0.7023 0.706 0.8371 4.2628 2.8504 1.6261 1.0239 1.4088 0.998 1.6418 1.5562 arabonate/xylonate 1.8139 2.4576 2.1092 1.2097 0.3109 0.4325 0.9227 0.8434 0.9179 3.8831 1.2791 3.3503 0.4582 0.8908 1.0029 ribitol 3.0837 12.1545 1.7612 6.9787 0.5034 0.452 0.3715 11.2434 8.8977 0.3539 0.3334 0.6649 0.5884 0.6952 0.3664 ribonate 0.2423 2.5841 1.2708 0.2423 0.5631 0.7924 0.5531 0.2423 0.4148 3.2121 0.2423 2.2431 0.7213 0.917 1.1434 ribose 5.024 1.5498 0.5039 1.0017 0.2249 0.1759 0.1455 0.8535 0.2999 9.9333 7.0674 8.5339 2.6773 2.2424 3.0206 ribulonate/xylulonate 1.6264 1.5868 1.6374 1.6737 0.4729 0.7114 0.5124 0.8292 0.9113 2.2506 2.0437 2.1084 0.8271 0.9529 0.984 sedoheptulose 3.7734 1.3515 0.7079 0.5412 0.4562 0.5773 0.2058 0.2798 1.1614 1.5626 2.1205 2.6526 0.638 0.5594 1.9784 xylose 0.639 1.5935 0.2171 0.2171 0.5422 0.3829 0.2952 1 2.989 0.2171 0.2171 0.2171 0.2171 2.6227 0.2171 ribose 1-phosphate 8.3274 0.064 1.2605 0.064 0.2791 0.064 0.4178 0.064 0.064 0.3172 4.3855 1.3629 2.3376 4.7298 1 ribulose/xylulose 5-phosphate 10.3485 0.1144 1.0622 0.1144 1.6514 1 2.6671 0.1144 0.4171 1.1133 5.275 6.3614 5.2571 11.7851 4.0826 gulonate 1.8623 0.4687 0.7927 1.8847 0.9872 1.003 1.1503 0.6468 0.7994 2.3107 0.997 1.223 0.6796 1.6502 1.5577 threonate 1.1461 0.7941 1.2002 1.5075 0.6002 0.6889 0.9195 0.7699 0.7982 1.3058 1.0623 1.3764 0.7376 0.9435 0.9385 quinolinate 1.605 0.6524 0.4796 0.4525 0.9941 1.6056 3.2049 1.2698 1.1121 2.3846 1.7147 0.8392 0.8192 5.2184 5.976 acetylphosphate 3.4666 0.2901 0.5704 0.574 0.7201 0.7392 1.3785 0.6854 1.1333 1.1435 2.1326 1.915 1.9325 2.3908 1.9293 alpha-ketoglutarate 1.4379 0.4775 0.944 0.7547 1.1158 0.9738 1.123 0.4814 0.5319 0.9347 1.8667 0.6663 1.1185 1.0393 1.176 fumarate 1.8202 0.9632 2.5489 0.9988 1.0012 0.8545 0.9645 1.0558 1.0043 0.7043 1.1137 0.6507 0.7381 1.0525 0.9613 isocitric lactone 2.0996 1.135 2.2087 1.0184 0.8408 1.028 0.8304 0.8987 0.7692 1.5491 1.3067 1.1686 0.698 1.434 1.6215 itaconate 1.5138 1.64 4.0823 4.7817 0.6616 0.5193 0.8278 0.649 0.5711 3.6684 1.2166 2.686 0.5788 0.6234 0.8053 succinate 1.8637 1.2419 6.9027 1.4985 0.7875 0.6813 0.7599 1.218 1.3415 0.84 1.3185 0.6996 0.7562 0.8073 0.8325 tricarballylate 1.916 2.9995 1.093 1.2777 0.4418 0.3165 0.5198 0.6549 1.539 2.213 2.5871 2.2403 2.3866 4.3524 3.0041 methylmalonate (MMA) 1.1983 1.1793 2.5491 1.5304 0.9175 0.9028 0.7779 1.1712 1.008 1.1112 0.8471 1.0292 1.0448 1.0858 0.9734 malonate 0.8371 1.0424 0.902 0.9061 0.5232 0.7534 0.5217 1.2055 1.0252 1.182 0.9538 1.0015 1.1091 1.0017 1.0915 3-hydroxyadipate 4.8118 0.8547 2.3705 0.4539 0.4007 0.3134 0.344 0.4457 0.3548 4.3784 1.2629 0.4332 0.4608 1.6101 1.694 3-methylglutarate/2-methylglutarate 0.7778 1.2547 1.057 0.9813 0.3089 0.5848 0.1681 0.6817 0.1681 1.5056 1.7308 1.9595 1.5392 1.363 1.4821 adipate (C6-DC) 1.5418 1.0477 0.6605 1.0591 0.5377 0.6998 0.3646 0.9369 0.7393 0.9459 1.2737 1.0065 0.889 0.8661 0.9566 glutarate (C5-DC) 1.0645 1.012 0.6015 0.5955 0.5485 0.4621 0.7407 1.1715 1.4325 0.7897 1.4611 1.0021 0.9979 1.2756 1.2916 heptenedioate (C7:1-DC) 0.7275 0.7623 1.7506 1.3888 0.418 0.418 0.418 0.418 0.418 0.418 0.8887 0.418 0.418 0.418 0.418 maleate 1.0302 0.7635 1.0303 0.8115 1.1727 0.9075 0.8957 1.0893 1.3044 1.1452 1.0286 1.3153 0.8918 1.1498 1.0846 pimelate (C7-DC) 1.13 1.2122 0.9528 0.4037 0.234 0.3302 0.503 0.234 0.234 1.3662 1.6206 1.4104 0.7213 0.6592 0.6932 glycerophosphoglycerol 4.4014 0.6428 1.539 1.5923 0.6538 0.4668 0.8402 0.3191 0.6434 0.8052 1.1491 1.1937 0.6598 0.9999 0.7684 myo-inositol 2.1097 0.8566 0.9944 1.1212 0.5995 0.7944 0.7833 0.9984 0.8055 1.051 1.0579 0.9209 1.0205 0.9654 1.0738 3-hydroxybutyrate (BHBA) 1.6 0.9919 0.264 0.3529 0.3766 0.261 0.288 0.3704 0.3193 0.9374 2.6369 1.2925 0.9312 1.21 1.0081 3-hydroxy-3-methylglutarate 1.5451 1.0253 0.9786 1.5449 0.638 0.6329 0.8394 0.7906 0.601 1.804 1.4424 1.2263 1.0214 1.3791 0.834 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6) 1.3381 1.4515 0.9288 3.708 1.2798 1.3121 1.3068 0.6544 0.9559 2.3513 1.8785 2.0399 1.1732 1.3957 1.0137 1-stearoyl-2-oleoyl-GPG (18:0/18:1) 0.6647 0.8494 1.1099 0.6516 0.9861 1.0127 1.0615 1.1918 0.9264 1.0276 1.3288 0.8799 1.2231 1.2935 1.3498 1-palmitoyl-2-oleoyl-GPI (16:0/18:1) 0.9323 0.7593 0.8938 1.026 1.1832 1.347 1.3895 1.5966 1.9304 1.0598 0.8926 1.8984 1.2196 1.4993 1.1921 glycerophosphoinositol 1.7384 1.0085 1.335 0.9915 0.4996 0.5031 0.6589 1.4215 2.5806 1.1119 0.8478 1.0134 0.6919 1.2937 0.6122 sphingosine 1-phosphate 0.8414 1.3022 2.5268 1.1094 0.2809 0.4277 0.4833 0.8009 1.1809 1.6709 1.0181 1.9286 1.4629 1.2963 1.0418 allantoic acid 0.8214 1.3261 0.3828 1 0.3643 0.3643 0.3643 0.831 0.9956 2.0842 1.2579 0.9952 0.7784 0.8282 0.8681 allantoin 1.1232 0.9824 1.7481 0.8246 1.0291 1.2149 0.9752 0.915 1.0088 1.3714 0.9574 0.8849 0.7957 1.1266 1.084 dihydroorotate 0.0821 5.0895 50.0082 1.1551 0.0821 0.0821 0.0821 2.9428 0.6125 0.0821 0.0821 0.0821 0.0821 0.0821 0.0821 N-carbamoylaspartate 1.3892 1.5161 32.0616 0.9703 0.49 0.5469 0.7551 1.3747 1.98 0.5336 0.5008 0.5944 0.3523 0.2975 0.306 orotate 0.7248 1.1807 13.9244 1.2567 0.5679 0.5832 0.611 0.9432 1.2402 0.6314 0.3729 0.8409 0.7377 0.4301 0.4931 orotidine 1.5505 0.8946 1.8255 1.0293 0.8077 0.8314 1.3199 1.1038 1.4515 1.5017 1.3022 1.5052 1.0406 0.9889 1.0686 gamma-glutamylthreonine 1.137 1.0412 0.7232 0.3303 0.9188 1.2088 1.1525 2.5215 2.5058 0.9137 0.7142 0.8101 1.6155 2.3411 2.4203 glycolate (hydroxyacetate) 0.9554 1.7545 0.3983 1.0959 0.2808 0.3529 0.4047 1.2334 1.1145 1.3383 0.9276 3.5802 1.3217 2.0799 1.196 perfluorooctanesulfonic acid (PFOS) 0.6532 1.875 1.3684 0.6118 0.8309 0.6787 0.9215 0.7203 0.5708 1.0643 0.8679 1.2193 0.8863 1.0118 0.9882 salicylate 1.2803 1.2653 1.5958 0.6258 0.5044 1.2063 1 0.9179 0.7298 1.8812 1.8024 1.6909 1.0678 1.9617 2.022 2,3-dihydroxyisovalerate 2.3105 0.832 2.3005 0.5327 0.6379 0.8295 1.3102 1.6195 1.6581 1.0657 0.9394 0.9041 0.471 2.7948 2.7665 erythritol 1.4378 2.4372 1.7945 2.046 0.6074 0.7039 0.7603 1.7992 1.3154 1.4535 0.6732 0.8208 0.5813 0.8157 0.8768 gluconate 3.5191 3.2689 1.4022 7.7458 0.4187 0.3917 0.6004 0.2315 0.2694 1.8567 2.6537 2.0627 0.3579 0.3973 1.5354 N-glycolylneuraminate 5.1695 0.5393 1.5454 1.6295 0.924 1.2589 1.2488 0.5364 1.2223 1.0215 0.6875 0.602 0.6772 0.6787 0.5104 quinate 1.9882 1.8771 6.0709 0.9981 0.4454 0.4536 0.5391 0.9868 1.7979 2.8898 3.0347 5.9136 1.3795 4.1866 2.8105 caffeic acid sulfate 3.2483 2.3692 3.9944 0.7735 0.7389 0.7165 0.6733 1.877 2.0928 7.7815 5.9436 6.2303 2.707 2.8743 2.5521 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PLATFORM Retention index MASS PUBCHEM ID CHEMSPIDER KEGG ID HMDB ID alanine LC/MS Polar 2780.3 88.0404 5950 5735 C00041 HMDB00161 N-acetylalanine LC/MS Polar 1564.8 130.05096 88064 79449 C02847 HMDB00766 N-acetylaspartate (NAA) LC/MS Polar 3143 174.04079 65065 58576 C01042 HMDB00812 guanidinoacetate LC/MS Polar 2884 116.04655 763 743 C00581 HMDB00128 alpha-ketoglutaramate LC/MS Polar 1916 144.03023 N-acetylglutamate LC/MS Polar 3106 188.05644 70914 1266066 C00624 HMDB01138 N-acetylglutamine LC/MS Polar 2140 187.07243 182230 158492 C02716 HMDB06029 2-hydroxybutyrate/2-hydroxyisobutyrate LC/MS Polar 1258 103.04006 N-acetylglycine LC/MS Polar 1780 116.03531 10972 10507 HMDB00532 N-acetylserine LC/MS Polar 2000 146.04588 65249 58744 HMDB02931 3-hydroxyisobutyrate LC/MS Polar 1619 103.04007 87 10140307 C06001 HMDB00336 3-methyl-2-oxobutyrate LC/MS Polar 911 115.04006 49 48 C00141 HMDB00019 3-methylglutaconate LC/MS Polar 2700 99.04518 1551553 1267861 HMDB00522 ethylmalonate LC/MS Polar 2785 131.03498 11756 11263 HMDB00622 methylsuccinate LC/MS Polar 2800 131.03498 10349 9922 HMDB01844 2-oxoadipate LC/MS Polar 2633.1 159.0299 71 70 C00322 HMDB00225 N2-acetyllysine LC/MS Polar 3372.6 187.10881 92907 83869 C12989 HMDB00446 N6-acetyllysine LC/MS Polar 2612.6 187.10881 92832 83801 C02727 HMDB00206 cysteine s-sulfate LC/MS Polar 2273 199.96928 115015 102939 C05824 HMDB00731 cystine LC/MS Polar 3424 239.01657 67678 575 C00491 HMDB00192 hypotaurine LC/MS Polar 2763.4 108.01247 107812 96959 C00519 HMDB00965 N-formylanthranilic acid LC/MS Polar 900 164.03531 101399 91624 C05653 HMDB04089 2-hydroxyphenylacetate LC/MS Polar 858.6 151.04006 11970 11476 C05852 HMDB00669 gentisate LC/MS Polar 905 153.01933 3469 3350 C00628 HMDB00152 erythronate LC/MS Polar 2186 135.02989 2781043 2061231 HMDB00613 glucuronate LC/MS Polar 3233.3 193.03537 444791 58552 C00191 HMDB00127 N-acetylneuraminate LC/MS Polar 3072.6 308.0987 439197 10292217 C00270 HMDB00230 sucrose LC/MS Polar 3092 387.11442 5988 5768 C00089 HMDB00258 fructose LC/MS Polar 2065 179.05611 5984 5764 C00095 HMDB00660 mannitol/sorbitol LC/MS Polar 2320 181.07176 5780 440 C00794 HMDB00247 mannose LC/MS Polar 2200 179.05611 18950 141983 C00159 HMDB00169 glucose LC/MS Polar 2342 179.05611 79025 71358 C00031 HMDB00122 glycerate LC/MS Polar 2070.4 105.01933 752 732 C00258 HMDB00139 lactate LC/MS Polar 1468.8 89.02442 612 592 C00186 HMDB00190 pyruvate LC/MS Polar 1083 87.00877 1060 96901 C00022 HMDB00243 arabitol/xylitol LC/MS Polar 1932.4 151.0612 6912 C01904 arabonate/xylonate LC/MS Polar 2700 165.04046 ribitol LC/MS Polar 1789.6 151.06119 6912 10254628 C00474 HMDB00508 ribonate LC/MS Polar 2425 165.04046 5460677 4574162 C01685 HMDB00867 ribose LC/MS Polar 1508.2 195.05103 5779 4470639 C00121 HMDB00283 ribulonate/xylulonate LC/MS Polar 2350 165.04046 sedoheptulose LC/MS Polar 2255 209.06667 5459879 4573620 HMDB03219 xylose LC/MS Polar 1727 195.05103 135191 85957 C00181 HMDB00098 ribose 1-phosphate LC/MS Polar 4025 229.01188 439236 388373 C00620 HMDB01489 ribulose/xylulose 5-phosphate LC/MS Polar 3888 229.01187 C00199 gulonate LC/MS Polar 2750 195.05102 9794176 7969943 C00257 HMDB03290 threonate LC/MS Polar 2384 135.02989 151152 133224 C01620 HMDB00943 quinolinate LC/MS Polar 3000 166.01458 1066 1037 C03722 HMDB00232 acetylphosphate LC/MS Polar 4013.9 138.98018 186 181 C00227 HMDB01494 alpha-ketoglutarate LC/MS Polar 2700 145.01425 51 50 C00026 HMDB00208 fumarate LC/MS Polar 3084 115.00368 444972 10197150 C00122 HMDB00134 isocitric lactone LC/MS Polar 2970 173.00916 98259 88729 itaconate LC/MS Polar 2969 129.01933 811 789 C00490 HMDB02092 succinate LC/MS Polar 3149 117.01933 1110 1078 C00042 HMDB00254 tricarballylate LC/MS Polar 4200 14925 14220 C19806 HMDB31193 methylmalonate (MMA) LC/MS Polar 3078.4 117.01933 487 473 C02170 HMDB00202 malonate LC/MS Polar 3447 103.00368 867 844 C00383 HMDB00691 3-hydroxyadipate LC/MS Polar 3131 161.04554 151913 133894 HMDB00345 3-methylglutarate/2-methylglutarate LC/MS Polar 2832 145.05063 11781 HMDB00752 adipate (C6-DC) LC/MS Polar 3000 145.05063 196 191 C06104 HMDB00448 glutarate (C5-DC) LC/MS Polar 2900 131.03498 743 3618533 C00489 HMDB00661 heptenedioate (C7:1-DC) LC/MS Polar 2816 157.05063 maleate LC/MS Polar 2640 115.00368 444266 392248 C01384 HMDB00176 pimelate (C7-DC) LC/MS Polar 2745 159.06628 385 376 C02656 HMDB00857 glycerophosphoglycerol LC/MS Polar 2430 245.04317 439964 388990 C03274 myo-inositol LC/MS Polar 3506.3 225.06159 892 10239179 C00137 HMDB00211 3-hydroxybutyrate (BHBA) LC/MS Polar 1444 103.04007 441 428 C01089 HMDB00357 3-hydroxy-3-methylglutarate LC/MS Polar 2850 161.04555 1662 4573695 C03761 HMDB00355 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6) LC/MS Polar 752 790.53922 9546798 7825748 HMDB05334 1-stearoyl-2-oleoyl-GPG (18:0/18:1) LC/MS Polar 717 775.54946 1-palmitoyl-2-oleoyl-GPI (16:0/18:1) LC/MS Polar 893 835.5342 24767668 HMDB09783 glycerophosphoinositol LC/MS Polar 3850 333.05922 167572 sphingosine 1-phosphate LC/MS Polar 1850 378.24148 5283560 4446673 C06124 HMDB00277 allantoic acid LC/MS Polar 2960 175.04728 203 198 C00499 HMDB01209 allantoin LC/MS Polar 1672 157.03671 204 199 C02350 HMDB00462 dihydroorotate LC/MS Polar 1910 157.02548 648 628 C00337 HMDB03349 N-carbamoylaspartate LC/MS Polar 3800 175.03604 93072 4573859 C00438 HMDB00828 orotate LC/MS Polar 1638.1 155.00983 967 942 C00295 HMDB00226 orotidine LC/MS Polar 2250 287.05209 92751 83729 HMDB00788 gamma-glutamylthreonine LC/MS Polar 3476 247.09356 76078708 21403107 HMDB29159 glycolate (hydroxyacetate) LC/MS Polar 1790.4 159.01073 757 737 C00160 HMDB00115 perfluorooctanesulfonic acid (PFOS) LC/MS Polar 662 498.93021 74483 67068 C18142 HMDB59586 salicylate LC/MS Polar 802 137.02422 338 331 C00805 HMDB01895 2,3-dihydroxyisovalerate LC/MS Polar 1050 133.05063 677 657 C04039 HMDB12141 erythritol LC/MS Polar 1491 167.05611 222285 13835932 C00503 HMDB02994 gluconate LC/MS Polar 2922 195.05102 10690 10240 C00257 HMDB00625 N-glycolylneuraminate LC/MS Polar 3327.5 324.09362 123802 3794850 C03410 HMDB00833 quinate LC/MS Polar 2432.9 191.05611 6508 10246715 C00296 HMDB03072 caffeic acid sulfate LC/MS Polar 1307 258.99179 30777608 HMDB41708 METABOLITES_END #END