#METABOLOMICS WORKBENCH torichristian_20230810_093829 DATATRACK_ID:4215 STUDY_ID:ST002830 ANALYSIS_ID:AN004623 PROJECT_ID:PR001772 VERSION 1 CREATED_ON August 21, 2023, 7:43 am #PROJECT PR:PROJECT_TITLE L-isoleucine in P10 STZ (Streptozotocin) PR:PROJECT_SUMMARY The effects of intraperitoneal L-isoleucine injection in murine PR:PROJECT_SUMMARY hyperglycemia-associated retinopathy, a model mimicking aspects of retinopathy PR:PROJECT_SUMMARY of prematurity (ROP), will be studied. ROP is a leading cause of blindness in PR:PROJECT_SUMMARY children worldwide. Amino acid metabolism is altered in preterm infants. In this PR:PROJECT_SUMMARY study, pups were daily injected with streptozotocin from P1 to P10 to induce PR:PROJECT_SUMMARY hyperglycemia-associated retinopathy. L-isoleucine or PBS control was injected PR:PROJECT_SUMMARY intraperitoneally from P7 to P10. Retinas were collected at P10. 8 retinas (from PR:PROJECT_SUMMARY 4 pups) were pooled to generate 1 sample. 3 samples per group will be compared. PR:INSTITUTE Boston Childrens Hospital PR:LAST_NAME Fu PR:FIRST_NAME Zhongjie PR:ADDRESS 1 Blackfan Circle, Boston, MA 02114 PR:EMAIL Zhongjie.Fu@childrens.harvard.edu PR:PHONE 617-919-2534 #STUDY ST:STUDY_TITLE L-isoleucine in P10 STZ ST:STUDY_SUMMARY Summary Reactive oxygen species (ROS) are by-products of metabolism of oxygen ST:STUDY_SUMMARY and they play an important role in normal homeostasis and cell signaling, as ST:STUDY_SUMMARY well as in the initiation of diseases including cancer when their production is ST:STUDY_SUMMARY upregulated. Thus, it is imperative to understand the cellular and molecular ST:STUDY_SUMMARY basis by which ROS impact on various biological and pathological processes. ST:STUDY_SUMMARY Here, we identified 2-oxindole, a tryptophan derivative, was a major catabolic ST:STUDY_SUMMARY product in hydrogen peroxide-treated cell culture medium. We used 2-oxindole to ST:STUDY_SUMMARY study its role in regulating AhR signaling and tryptophan metabolic pathways. We ST:STUDY_SUMMARY found that 2-oxindole significantly increased the activity of AhR, leading to ST:STUDY_SUMMARY enhanced expression of its downstream targets including cytochrome P450 genes. ST:INSTITUTE Boston Childrens Hospital ST:LAST_NAME Fu ST:FIRST_NAME Zhongjie ST:ADDRESS 1 Blackfan Circle, Boston, MA 02114 ST:EMAIL Zhongjie.Fu@childrens.harvard.edu ST:PHONE 6179192534 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 6 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #FACTORS #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 - L-isoleucine 1 Group:L-isoleucine RAW_FILE_NAME=S30657 SUBJECT_SAMPLE_FACTORS - L-isoleucine 2 Group:L-isoleucine RAW_FILE_NAME=S30658 SUBJECT_SAMPLE_FACTORS - L-isoleucine 3 Group:L-isoleucine RAW_FILE_NAME=S30659 SUBJECT_SAMPLE_FACTORS - PBS 1 Group:PBS RAW_FILE_NAME=S30660 SUBJECT_SAMPLE_FACTORS - PBS 2 Group:PBS RAW_FILE_NAME=S30661 SUBJECT_SAMPLE_FACTORS - PBS 3 Group:PBS RAW_FILE_NAME=S30662 SUBJECT_SAMPLE_FACTORS - Blank_0 Group:Blank RAW_FILE_NAME=SQ1406_Blank_0 SUBJECT_SAMPLE_FACTORS - Blank_1 Group:Blank RAW_FILE_NAME=SQ1406_Blank_1 SUBJECT_SAMPLE_FACTORS - Blank_2 Group:Blank RAW_FILE_NAME=SQ1406_Blank_2 SUBJECT_SAMPLE_FACTORS - Blank_3 Group:Blank RAW_FILE_NAME=SQ1406_Blank_3 SUBJECT_SAMPLE_FACTORS - Blank_4 Group:Blank RAW_FILE_NAME=SQ1406_Blank_4 SUBJECT_SAMPLE_FACTORS - Blank_5 Group:Blank RAW_FILE_NAME=SQ1406_Blank_5 SUBJECT_SAMPLE_FACTORS - ISTD_0 Group:ISTD RAW_FILE_NAME=SQ1406_ISTD_0 SUBJECT_SAMPLE_FACTORS - ISTD_1 Group:ISTD RAW_FILE_NAME=SQ1406_ISTD_1 SUBJECT_SAMPLE_FACTORS - ISTD_2 Group:ISTD RAW_FILE_NAME=SQ1406_ISTD_2 #COLLECTION CO:COLLECTION_SUMMARY Retinas were collected at P10 following a single incision across the sclera and CO:COLLECTION_SUMMARY immediately snap frozen in liquid nitrogen and stored at -80 ºC until sample CO:COLLECTION_SUMMARY processing 2. Samples were processed and analyzed by LC-MS/MS by the NYU CO:COLLECTION_SUMMARY Metabolomics Core Resource Laboratory, New York, NY, USA, as described CO:COLLECTION_SUMMARY previously 3,4. Briefly, samples were homogenized using a bead blaster for 10 CO:COLLECTION_SUMMARY cycles with 30 seconds on and 30 seconds off. Metabolites were extracted using CO:COLLECTION_SUMMARY 80% methanol and dried down using a speedvac. Next, samples were reconstituted CO:COLLECTION_SUMMARY in 50 µL MS-grade water and sonicated for two minutes. Samples were then spun CO:COLLECTION_SUMMARY down in a centrifuge at 10 G for 4 min and finally transferred to MS vials for CO:COLLECTION_SUMMARY analysis. Internal standards were used for correction of retention time and CO:COLLECTION_SUMMARY identification of metabolites. Six retinas were pooled as one replicate to CO:COLLECTION_SUMMARY reduce biological variability for metabolomics analysis in each group, n=6 per CO:COLLECTION_SUMMARY group (HAR vs. control) CO:SAMPLE_TYPE Retina #TREATMENT TR:TREATMENT_SUMMARY To study the metabolic alterations occurring in hyperglycemia-associated Phase I TR:TREATMENT_SUMMARY ROP, we applied quantitative metabolomics and proteomics on mouse retinas from TR:TREATMENT_SUMMARY HAR and normal control mice. C57BL/6J (Jackson Laboratory, Bar Harbor, ME) mice, TR:TREATMENT_SUMMARY of each sex, aged 10-12 weeks, were purchased, housed and bred in the TR:TREATMENT_SUMMARY institutional vivarium and maintained on a 12hour/12hour light/dark cycle with TR:TREATMENT_SUMMARY mouse chow provided ad libitum. Neonatal mice were randomly assigned to TR:TREATMENT_SUMMARY experimental groups. Induction of hyperglycemia was accomplished as previously TR:TREATMENT_SUMMARY described 1. Neonatal mice were intraperitoneally injected with 50mg/kg/day STZ TR:TREATMENT_SUMMARY consecutively from P1 to P9 using a 34-G needle (Hamilton syringe) (Fig. 1B). TR:TREATMENT_SUMMARY Vehicle control animals received equal volumes of vehicle phosphate-buffered TR:TREATMENT_SUMMARY saline (PBS, Gibco, Waltham, MA). Hyperglycemia is induced around P8 and delayed TR:TREATMENT_SUMMARY retinal vascularization is found at P10 1. Mice with weight range 4 to 5 grams TR:TREATMENT_SUMMARY were used for further metabolomics and proteomics analysis. Mouse litters were TR:TREATMENT_SUMMARY randomly assigned to HAR or control groups, both sexes were used. The cages were TR:TREATMENT_SUMMARY located at close spots to minimize the potential housing influences. All TR:TREATMENT_SUMMARY procedures were approved by our Institutional Animal Care and Use Committee and TR:TREATMENT_SUMMARY adhered to ARRIVE guidelines and the NIH Guide for the Care and Use of TR:TREATMENT_SUMMARY Laboratory Animals. With conditions tested with β=0.8 and α=0.05, at least n=6 TR:TREATMENT_SUMMARY per group will be needed for the analysis. Control was re-named as group 1 and TR:TREATMENT_SUMMARY HAR was re-named as group 2 for analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Both retinas from each mouse were collected, pooled, and prepared for targeted SP:SAMPLEPREP_SUMMARY MS-based proteomics as described previously 1. After sample preparation, SP:SAMPLEPREP_SUMMARY LC-tandem MS analysis was performed using selected reaction monitoring (SRM) 5 SP:SAMPLEPREP_SUMMARY on a Thermo Scientific TSQ Vantage mass spectrometer equipped with an Eksigent SP:SAMPLEPREP_SUMMARY splitless nanoflow HPLC system. 7 µL aliquots of each sample were injected onto SP:SAMPLEPREP_SUMMARY a 10 cm x 75 µm i.d. capillary column packed with Phenomenex Jupiter C18 SP:SAMPLEPREP_SUMMARY reversed phase beads. The column was eluted at 150 nL/min with a 60 min linear SP:SAMPLEPREP_SUMMARY gradient of acetonitrile in 0.1% formic acid. The SRM assays were developed and SP:SAMPLEPREP_SUMMARY validated to monitor two peptides per protein. Each peptide was monitored in a SP:SAMPLEPREP_SUMMARY 6-min window centered on the known elution time of the peptide 6-8. SP:SAMPLEPREP_SUMMARY Approximately 30 protein assays are grouped into a panel of proteins that are SP:SAMPLEPREP_SUMMARY measured in a single LC-tandem MS run. SP:SAMPLEPREP_PROTOCOL_ID SP002600 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC-pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 100% water; 10 mM ammonium carbonate, pH 9.0 CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 80-20%B (0-30 min), 20-80%B (30-31 min), 80-80%B (31-42 min) CH:FLOW_RATE 0.1mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Metabolomics Core Resource Laboratory AN:SOFTWARE_VERSION 4.1 #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Xcalibur, chromeleon unspecified because both negative and positive ion mode MS:MS_COMMENTS were collected #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance/intensity MS_METABOLITE_DATA_START Samples L-isoleucine 1 L-isoleucine 2 L-isoleucine 3 PBS 1 PBS 2 PBS 3 Factors Group:L-isoleucine Group:L-isoleucine Group:L-isoleucine Group:PBS Group:PBS Group:PBS 1-Methylnicotinamide 4249390 2863372 2777217 4635830 3562369 3421097 2,3-Diphosphoglyceric acid - - - - - - 3-Hydroxybutyric acid 1942468 2452051 2141340 2813537 3500328 2316222 3-Phosphoglyceric acid 282093 327558 146408 172429 226270 232587 4,5-Dihydroorotic acid 23746 22340 - 24727 - 36447 4-Hydroxyproline 8803071 9408142 6465230 10564256 8091488 13279929 5'-Methylthioadenosine 8973991 8043298 7062992 8193215 8593253 12044370 5-Phosphoribosylamine - 10869 - - - - 6-Phosphogluconic acid 17751 18977 12085 16899 16416 33106 Acetoacetic acid 1460125 1213765 951267 1329576 1290384 1421756 Acetyl-CoA 67917 - - - - - Acetylcysteine 74548 115898 198837 135425 97648 350873 Adenine 83246392 76494512 77880056 88142400 84732496 81453808 Adenosine 671242688 651015104 610686272 701713024 683250048 670434240 Adenosine diphosphate ribose 20692 12308 33185 17502 16728 34444 Adenosine monophosphate 22167626 24772412 26533096 35229224 43344572 52479668 Adenosine triphosphate 81343 94551 65399 73145 78238 99313 Adenylsuccinic acid 175204 219253 212402 398024 428242 469944 ADP 2068797 2646324 2166823 2741345 2835510 3590616 Allantoin 1767438 1620240 1622055 1622678 1486903 1591407 Aminoadipic acid 526769 342537 345955 449928 415904 421425 Argininosuccinic acid 137184 140519 131999 144168 126367 147442 Beta-Alanine 13271733 14381044 10118144 12678376 11905221 13344714 Betaine 604121920 429970400 377316928 452135840 422163648 475783424 Butyrylcarnitine 19926424 15704778 12651025 22153812 23200970 17129492 Carbamoyl phosphate 2099359 2168751 2019106 2193320 2203592 2346300 Carnosine 9270963 9280964 7661969 9905975 8222194 7898454 CDP 60896 56641 43636 67820 47997 55959 Choline 720862 575122 542750 746582 663091 661368 cis-Aconitic acid 2577777 2727502 2324350 2634226 2257640 3983312 Citric acid 32668446 31040678 27308106 34585700 27886548 42398588 Citrulline 38162784 39763436 38163084 40800616 36428712 41802860 Creatine 2139475200 2066985728 2347261184 2157418496 2144221440 2193171456 Creatinine 52159168 41663524 37787008 47590344 42504876 48190316 Cyclic AMP 61642 72184 64951 58156 61097 104148 Cytidine 13815188 11644981 9740854 11580956 10083112 12068753 Cytidine monophosphate 1420778 1662060 1495719 1903435 2037192 2254936 Cytidine triphosphate - - - - - - Cytosine - - - - - - D-2-Hydroxyglutaric acid 10156437 10127568 10459637 10581814 11723587 14084360 D-Glucose 406158 307895 243837 334106 266379 157164 D-Glyceraldehyde 3-phosphate 635898 537435 284969 592030 501833 326762 Dihydrofolic acid - - - - - - Dihydroxyacetone phosphate 714110 551120 278415 589966 488559 335261 D-Ribose 5-phosphate 821397 1014485 901018 778795 1022638 835045 D-Sedoheptulose 7-phosphate 1093804 1061017 967674 1320233 1584729 2144290 dTDP - - - - 13788 - FAD 33180 35114 31358 35940 35126 45221 Folic acid - - - - - - Fructose 1,6-bisphosphate 48699 34138 33090 44521 34541 70577 Fructose 6-phosphate 3834442 700530 1375895 1242128 1579466 3843600 Fumaric acid 7780646 7419650 6524558 7062854 7081206 6358326 Glucose 6-phosphate 1633371 1603117 1774589 1899608 2155604 3951443 Glutathione 18172562 22073482 16528939 13958232 13316762 - Glycerol 3-phosphate 14595171 11274823 10616502 13175567 10405906 10874453 Glycine 14482960 14835672 13146725 13446512 13766066 14125195 Guanidoacetic acid 38691744 50616728 31566580 44266984 23038106 37663376 Guanine 116892304 105537248 97032512 95830144 84810168 96635304 Guanosine 25754032 23954416 19821026 21928268 21668552 18762114 Guanosine diphosphate 328575 369201 252377 336102 304869 337912 Guanosine monophosphate 8462942 9357850 10413250 12436119 14257473 15013494 Guanosine triphosphate 14126 12888 - 14471 - - Homocysteine 15153 15098 13704 15919 12583 16663 Hypotaurine 56292332 67908848 57580504 60985584 41285836 81991840 Hypoxanthine 370240544 337836000 294658144 315647808 276949536 303414080 Inosine 32524910 34586652 25885574 27504282 26595778 28834710 Inosinic acid 361805 690707 592513 537142 632003 1601149 L-Acetylcarnitine 378421344 344848192 273062624 350004160 421838592 332630624 L-Alanine 28017554 27517926 27770236 26928612 27168492 26577286 L-Arginine 20584814 14981508 15957908 19267802 16490404 16037659 L-Asparagine 3808000 3946038 3255908 3574364 4074160 3968505 L-Aspartic acid 56184080 52250672 47420456 51364520 54353256 56433260 L-Carnitine 811192896 684923968 585865472 736363008 679726976 756743232 L-Cystathionine 2642399 2350286 2088639 2441014 2330690 2530474 L-Cysteine - - - - - - L-Cystine - - - - - 49977 L-Glutamic acid 66898100 70089800 68031760 73400824 70128008 81068560 L-Glutamine 385018592 395980000 365262976 393044704 396838208 379921280 L-Histidine 49101808 61957700 50802004 54920856 51775900 54777488 L-Isoleucine 28581514 25268470 21279226 26684316 31188894 26967100 L-Kynurenine 263747 158413 170717 233315 210201 177412 L-Lactic acid 269218624 269157600 209358032 268875168 242419216 262065760 L-Leucine 22274654 23812256 22030314 26841148 28208258 22457300 L-Lysine 27671210 18663348 20940600 27695128 24462844 24473440 L-Malic acid 83756904 81134728 71607232 77798400 79644560 73069792 L-Methionine 94893912 75555376 71489640 86296272 76928088 84796032 L-Phenylalanine 161306400 126483168 151517280 170115440 148272416 175530400 L-Proline 409929984 393898688 368377984 379826336 415305088 421982080 L-Serine 18229188 18815044 15711841 19367272 15587901 18408308 L-Threonine 3719369 3659611 2650220 3288722 3031066 3757657 L-Tryptophan 80530448 65921188 61259336 85367928 61234424 71711680 L-Tyrosine 198778336 158700144 152740800 177376048 160500496 169280752 L-Valine 41066172 39090104 32330998 41152724 38683484 37911940 N6-Acetyl-L-lysine - - - - - - N-Acetylglutamic acid 257369 398983 245573 281585 319748 287669 N-Acetylglutamine 1112962 784954 955111 1158574 1220494 1163992 N-Acetyl-L-alanine 1132596 995509 783137 1021278 794609 930358 N-Acetyl-L-methionine 294783 289541 181349 213617 227100 176247 N-Acetyl-L-phenylalanine 377111 279092 368527 438353 288825 263076 N-Acetylornithine 294753 178699 158734 220498 266276 209717 N-Acetylserine 4570092 4176326 3092084 4484424 3736331 4821056 NAD 742623 759100 840526 1061483 1148056 817346 NADH 26996 31014 27095 37120 40206 27581 NADP 97246 95534 77376 111672 84198 102144 NADPH - - - - - - Niacinamide 420984608 407195584 399931520 387290240 394347840 439666080 Nicotinic acid - - - 28839 26502 30977 O-Phosphoethanolamine 15151705 13969881 13022355 15939495 15435910 16343020 Ornithine 3302452 3256602 2726025 3727926 2999114 3367523 Orotic acid 82255 104052 62050 124166 79501 229893 Orotidylic acid - - - - 32358 - Oxidized glutathione 10031442 7770010 7997618 11046459 9813726 16811650 Oxoadipic acid - - - - - - Oxoglutaric acid 136539 155272 122377 155222 174454 525512 Palmitic acid 9233180 12253842 19292610 24043662 79991192 65985864 Pantothenic acid 28664986 25615306 21824172 26532986 26991144 29669090 Phenol - - - - - - Phosphocreatine 513842 222393 202683 382459 245577 250369 Phosphoenolpyruvic acid 879442 773103 524715 595539 620190 1106507 Phosphoribosyl pyrophosphate - - - - - - Phosphorylcholine 854369920 693303808 584894208 765639040 695561920 819299584 Phosphoserine - - - - 10878 12892 Pipecolic acid 14439983 12418024 12369291 13908488 15427647 13522105 Propionylcarnitine 16719592 11420047 9066338 12511647 13065424 13619304 Pyruvic acid 569365 536204 476600 604959 609902 606438 Ribose 1-phosphate 1979096 2200607 2065145 2247784 2554705 2338502 Saccharopine 66466 40197 54273 53502 78313 52352 S-Adenosylhomocysteine 913279 835017 729116 1022091 970745 1185353 S-Adenosylmethionine 3230051 2976122 3309104 2811616 3658221 3281404 Sarcosine 2364109 3034935 2780678 2561350 2395074 2683546 Succinic acid 8813557 9346692 10005264 11812261 14063670 11648768 Taurine 472701664 444544832 439155616 459129824 500327808 480981184 Thymidine 545556 351938 354332 509427 496505 442047 Uracil 7026970 7109172 5222488 6203316 5475362 6149857 Ureidopropionic acid 2841595 2494395 2215581 2530961 2553499 2556492 Ureidosuccinic acid 16491 17918 - 22725 13612 17279 Uric acid - - - - - - Uridine 11296742 11204658 8703716 10407844 8945147 9985778 Uridine 5'-diphosphate 1508570 1368388 1028489 1456240 1242796 1893581 Uridine 5'-monophosphate 7177066 9345739 9861106 11710335 12951104 13934011 Uridine diphosphate glucose 12686967 10884087 8248676 11232975 9208108 9100103 Uridine diphosphate-N-acetylglucosamine 989443 981749 793194 910389 1015516 1127594 Uridine triphosphate 16897 16319 11852 16007 11640 13509 Valerylcarnitine 5589399 4148155 3727842 5713435 7781748 5451185 Xanthine 8118156 8272256 5426721 6637688 4189880 6861037 Xanthosine 10036 - - - - - Xanthylic acid 263324 174593 135494 233982 217021 373686 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Ion Type m/z ppm RT RT_range 1-Methylnicotinamide C7H8N2O [M+H]+ 137.0709 0.4 20.03 0.47 2,3-Diphosphoglyceric acid C3H8O10P2 [M-H]- 264.952 -1.1 14.48 0.07 3-Hydroxybutyric acid C4H8O3 [M-H]- 103.0401 -12.3 6.37 0.43 3-Phosphoglyceric acid C3H7O7P [M-H]- 184.9857 -5.8 13.62 0.23 4,5-Dihydroorotic acid C5H6N2O4 [M-H]- 157.0255 -7.5 7.95 0.3 4-Hydroxyproline C5H9NO3 [M+H]+ 132.0655 14.2 10.45 0.24 5'-Methylthioadenosine C11H15N5O3S [M+H]+ 298.0968 -0.8 4 0.35 5-Phosphoribosylamine C5H12NO7P [M-H]- 228.0279 -3.4 12.24 0.26 6-Phosphogluconic acid C6H13O10P [M-H]- 275.0174 -2 14.66 0.25 Acetoacetic acid C4H6O3 [M-H]- 101.0244 -11.1 9.49 0.49 Acetyl-CoA C23H38N7O17P3S [M+H]+ 810.1331 13.8 10.91 0 Acetylcysteine C5H9NO3S [M+H]+ 164.0376 1.3 6.58 0.4 Adenine C5H5N5 [M+H]+ 136.0618 0.9 5.74 0.31 Adenosine C10H13N5O4 [M+H]+ 268.104 0.6 5.74 0.41 Adenosine diphosphate ribose C15H23N5O14P2 [M-H]- 558.0644 -2.7 11.6 0.11 Adenosine monophosphate C10H14N5O7P [M+H]+ 348.0704 -1 10.42 0.48 Adenosine triphosphate C10H16N5O13P3 [M-H]- 505.9885 -4.9 13.45 0.35 Adenylsuccinic acid C14H18N5O11P [M-H]- 462.0668 -2.5 15.51 0.31 ADP C10H15N5O10P2 [M-H]- 426.0221 -1.5 11.96 0.28 Allantoin C4H6N4O3 [M-H]- 157.0367 -5.8 10.07 0.31 Aminoadipic acid C6H11NO4 [M-H]- 160.0615 -6.5 6.54 0.43 Argininosuccinic acid C10H18N4O6 [M-H]- 289.1154 -2.3 13.34 0.04 Beta-Alanine C3H7NO2 [M+H]+ 90.055 7.2 10.17 0.35 Betaine C5H11NO2 [M+H]+ 118.0863 3.8 7.66 0.06 Butyrylcarnitine C11H21NO4 [M+H]+ 232.1543 -1 5.46 0.43 Carbamoyl phosphate CH4NO5P [M-H]- 139.9754 -8.8 27.33 0.37 Carnosine C9H14N4O3 [M+H]+ 227.1139 0.6 11.76 0.25 CDP C9H15N3O11P2 [M+H]+ 404.0255 -4.1 13.9 0.24 Choline C5H14NO [Cat]+ 104.107 3.9 11.4 0.32 cis-Aconitic acid C6H6O6 [M-H]- 173.0092 -6.1 14.89 0.25 Citric acid C6H8O7 [M-H]- 191.0197 -4.9 15.16 0.28 Citrulline C6H13N3O3 [M+H]+ 176.103 0.2 12.04 0.11 Creatine C4H9N3O2 [M+H]+ 132.0768 1.9 10.75 0.11 Creatinine C4H7N3O [M+H]+ 114.0662 3.6 6.34 0.3 Cyclic AMP C10H12N5O6P [M-H]- 328.0452 -4.1 6.5 0.13 Cytidine C9H13N3O5 [M+H]+ 244.0928 1.6 8.19 0.24 Cytidine monophosphate C9H14N3O8P [M+H]+ 324.0591 -0.7 12.54 0.41 Cytidine triphosphate C9H16N3O14P3 [M-H]- 481.9772 1.8 17.55 0.16 Cytosine C4H5N3O [M+H]+ 112.0505 2.3 9.01 0.25 D-2-Hydroxyglutaric acid C5H8O5 [M-H]- 147.0299 -8.2 12.07 0.48 D-Glucose C6H12O6 [M-H]- 179.0561 -4 9.43 0.47 D-Glyceraldehyde 3-phosphate C3H7O6P [M-H]- 168.9908 -5 13.02 0.14 Dihydrofolic acid C19H21N7O6 [M+H]+ 444.1626 2.9 13.14 0.18 Dihydroxyacetone phosphate C3H7O6P [M-H]- 168.9908 -5 13 0.21 D-Ribose 5-phosphate C5H11O8P [M-H]- 229.0119 -3.8 12.5 0.21 D-Sedoheptulose 7-phosphate C7H15O10P [M-H]- 289.033 -2.1 12.97 0.19 dTDP C10H16N2O11P2 [M-H]- 401.0157 -8.6 11.51 0.23 FAD C27H33N9O15P2 [M+H]+ 786.1644 -1.2 8.26 0.22 Folic acid C19H19N7O6 [M+H]+ 442.147 4.4 14.98 0 Fructose 1,6-bisphosphate C6H14O12P2 [M-H]- 338.9888 -1.7 15.18 0.35 Fructose 6-phosphate C6H13O9P [M-H]- 259.0224 -2.1 12.64 0.2 Fumaric acid C4H4O4 [M-H]- 115.0037 -10.3 12.88 0.45 Glucose 6-phosphate C6H13O9P [M-H]- 259.0224 -2.1 13.62 0.17 Glutathione C10H17N3O6S [M+H]+ 308.0911 -1.6 11 0.31 Glycerol 3-phosphate C3H9O6P [M-H]- 171.0064 -4.7 11.68 0.24 Glycine C2H5NO2 [M+H]+ 76.0393 9.1 11.81 0.27 Guanidoacetic acid C3H7N3O2 [M+H]+ 118.0611 2.5 11.84 0.16 Guanine C5H5N5O [M+H]+ 152.0567 1.4 8.49 0.24 Guanosine C10H13N5O5 [M+H]+ 284.0989 0.5 8.82 0.4 Guanosine diphosphate C10H15N5O11P2 [M-H]- 442.0171 -3.3 14.85 0.44 Guanosine monophosphate C10H14N5O8P [M+H]+ 364.0653 -0.8 13.4 0.28 Guanosine triphosphate C10H16N5O14P3 [M-H]- 521.9834 -1.7 16.49 0.42 Homocysteine C4H9NO2S [M-H]- 134.0281 -9.1 8.2 0.16 Hypotaurine C2H7NO2S [M+H]+ 110.027 2.5 11.17 0.21 Hypoxanthine C5H4N4O [M+H]+ 137.0458 1.6 6.67 0.34 Inosine C10H12N4O5 [M+H]+ 269.088 -1.3 7.51 0.22 Inosinic acid C10H13N4O8P [M+H]+ 349.0544 -1.1 12.17 0.24 L-Acetylcarnitine C9H17NO4 [M+H]+ 204.123 -0.7 7.4 0.47 L-Alanine C3H7NO2 [M+H]+ 90.055 8.3 10.85 0.26 L-Arginine C6H14N4O2 [M+H]+ 175.119 1.4 21 0.02 L-Asparagine C4H8N2O3 [M+H]+ 133.0608 0.2 11.45 0.41 L-Aspartic acid C4H7NO4 [M-H]- 132.0302 -10.1 11.58 0.44 L-Carnitine C7H16NO3 [Cat]+ 162.1125 0.8 9.48 0.11 L-Cystathionine C7H14N2O4S [M+H]+ 223.0747 1.3 13.31 0.44 L-Cysteine C3H7NO2S [M+H]+ 122.027 1.4 13.66 0.27 L-Cystine C6H12N2O4S2 [M-H]- 239.0166 -5.8 12.57 0.23 L-Glutamic acid C5H9NO4 [M+H]+ 148.0604 -0.9 11.33 0.26 L-Glutamine C5H10N2O3 [M+H]+ 147.0764 -0.8 11.22 0.28 L-Histidine C6H9N3O2 [M+H]+ 156.0768 -0.3 10.98 0.33 L-Isoleucine C6H13NO2 [M+H]+ 132.1019 0 7.24 0.16 L-Kynurenine C10H12N2O3 [M+H]+ 209.0921 1.1 7.1 0.32 L-Lactic acid C3H6O3 [M-H]- 89.0244 -13.7 6.71 0.09 L-Leucine C6H13NO2 [M+H]+ 132.1019 0.7 7.65 0.13 L-Lysine C6H14N2O2 [M+H]+ 147.1128 0.6 19.99 0.05 L-Malic acid C4H6O5 [M-H]- 133.0142 -8.6 12.88 0.27 L-Methionine C5H11NO2S [M+H]+ 150.0583 1.8 7.87 0.36 L-Phenylalanine C9H11NO2 [M+H]+ 166.0863 -0.3 6.71 0.08 L-Proline C5H9NO2 [M+H]+ 116.0706 2.5 9.05 0.11 L-Serine C3H7NO3 [M+H]+ 106.0499 5 11.91 0.2 L-Threonine C4H9NO3 [M-H]- 118.051 -11.6 10.57 0.29 L-Tryptophan C11H12N2O2 [M+H]+ 205.0972 1.7 7.9 0.47 L-Tyrosine C9H11NO3 [M+H]+ 182.0812 1.8 9.22 0.22 L-Valine C5H11NO2 [M+H]+ 118.0863 2.9 8.71 0.11 N6-Acetyl-L-lysine C8H16N2O3 [M+H]+ 189.1234 2.3 3.01 0.35 N-Acetylglutamic acid C7H11NO5 [M+H]+ 190.071 -1.1 11.03 0.45 N-Acetylglutamine C7H12N2O4 [M-H]- 187.0724 -5.5 7.46 0.45 N-Acetyl-L-alanine C5H9NO3 [M+H]+ 132.0655 2.1 6.1 0.3 N-Acetyl-L-methionine C7H13NO3S [M+H]+ 192.0689 1.6 3.49 0.26 N-Acetyl-L-phenylalanine C11H13NO3 [M+H]+ 208.0968 1.8 3.05 0.38 N-Acetylornithine C7H14N2O3 [M+H]+ 175.1077 2.7 9.71 0.42 N-Acetylserine C5H9NO4 [M-H]- 146.0459 -8.8 7.62 0.32 NAD C21H28N7O14P2 [Cat]+ 664.1164 -2 10.56 0.21 NADH C21H29N7O14P2 [M-H]- 664.1175 -3.5 10.16 0.05 NADP C21H29N7O17P3 [Cat]+ 744.0827 -1.7 13.62 0.34 NADPH C21H30N7O17P3 [M-H]- 744.0838 -0.2 14.32 0.08 Niacinamide C6H6N2O [M+H]+ 123.0553 0.1 4.3 0.1 Nicotinic acid C6H5NO2 [M-H]- 122.0248 -8.6 6.69 0.37 O-Phosphoethanolamine C2H8NO4P [M+H]+ 142.0264 0.9 12.39 0.22 Ornithine C5H12N2O2 [M+H]+ 133.0972 1.8 18.52 0.25 Orotic acid C5H4N2O4 [M-H]- 155.0098 -7.3 7.13 0.33 Orotidylic acid C10H13N2O11P [M+H]+ 369.033 -7 2.47 0 Oxidized glutathione C20H32N6O12S2 [M+H]+ 613.1592 -0.4 14.31 0.16 Oxoadipic acid C6H8O5 [M-H]- 159.0299 6.9 7.82 0.42 Oxoglutaric acid C5H6O5 [M-H]- 145.0142 -8.6 11.74 0.31 Palmitic acid C16H32O2 [M-H]- 255.233 -2.6 2.52 0.11 Pantothenic acid C9H17NO5 [M+H]+ 220.118 -1.1 5.82 0.26 Phenol C6H6O [M-H]- 93.0346 -12.8 2.43 0.28 Phosphocreatine C4H10N3O5P [M-H]- 210.0285 -2.5 11.93 0.47 Phosphoenolpyruvic acid C3H5O6P [M-H]- 166.9751 -6.6 14.54 0.14 Phosphoribosyl pyrophosphate C5H13O14P3 [M-H]- 388.9445 0 0 0 Phosphorylcholine C5H14NO4P [M+H]+ 184.0733 1.5 11.38 0.26 Phosphoserine C3H8NO6P [M+H]+ 186.0162 0.5 13.11 0.17 Pipecolic acid C6H11NO2 [M+H]+ 130.0863 1.1 8.65 0.33 Propionylcarnitine C10H19NO4 [M+H]+ 218.1387 1 6.32 0.43 Pyruvic acid C3H4O3 [M-H]- 87.0088 -14.6 6.69 0.45 Ribose 1-phosphate C5H11O8P [M-H]- 229.0119 -3 11.74 0.46 Saccharopine C11H20N2O6 [M-H]- 275.1249 -4.2 12.23 0.19 S-Adenosylhomocysteine C14H20N6O5S [M-H]- 383.1143 -1.3 9.64 0.08 S-Adenosylmethionine C15H22N6O5S [M+H]+ 399.1445 -0.5 12.38 0.27 Sarcosine C3H7NO2 [M+H]+ 90.055 6 11.45 0.19 Succinic acid C4H6O4 [M-H]- 117.0193 -11.4 12.06 0.04 Taurine C2H7NO3S [M-H]- 124.0074 -11.2 11.21 0.45 Thymidine C10H14N2O5 [M-H]- 241.083 -1.6 4.31 0.41 Uracil C4H4N2O2 [M+H]+ 113.0346 3.1 6.48 0.36 Ureidopropionic acid C4H8N2O3 [M-H]- 131.0462 -8.5 11.47 0.18 Ureidosuccinic acid C5H8N2O5 [M-H]- 175.036 -3.7 13.59 0.07 Uric acid C5H4N4O3 [M+H]+ 169.0356 -14.9 9.54 0.42 Uridine C9H12N2O6 [M-H]- 243.0623 -1.5 6.47 0.25 Uridine 5'-diphosphate C9H14N2O12P2 [M+H]+ 405.0095 -0.9 13.21 0.2 Uridine 5'-monophosphate C9H13N2O9P [M-H]- 323.0286 -1.8 11.83 0.23 Uridine diphosphate glucose C15H24N2O17P2 [M-H]- 565.0478 -0.1 13.18 0.05 Uridine diphosphate-N-acetylglucosamine C17H27N3O17P2 [M+H]+ 608.0889 -0.9 11.99 0.11 Uridine triphosphate C9H15N2O15P3 [M-H]- 482.9613 0.7 15.1 0.22 Valerylcarnitine C12H23NO4 [M+H]+ 246.17 -0.8 4.78 0.48 Xanthine C5H4N4O2 [M-H]- 151.0261 -7.6 7.98 0.46 Xanthosine C10H12N4O6 [M-H]- 283.0684 -0.4 8.68 0.15 Xanthylic acid C10H13N4O9P [M-H]- 363.0347 -5.9 11.74 0.05 METABOLITES_END #END