#METABOLOMICS WORKBENCH amitch_20180414_103204 DATATRACK_ID:1378 STUDY_ID:ST000955 ANALYSIS_ID:AN001566 PROJECT_ID:PR000656 VERSION 1 CREATED_ON April 19, 2018, 11:02 am #PROJECT PR:PROJECT_TITLE Cereblon suppression offers novel approach for anti-tumor immunity in melanoma PR:PROJECT_TYPE Exploratory PR:PROJECT_SUMMARY The functional suppression of T cells in the tumor are intimately linked to PR:PROJECT_SUMMARY impared cellular metabolism. Glucose acts as the primary fuel source for the PR:PROJECT_SUMMARY generation of ATP in activated T cells and both oxidative phosphorylation and PR:PROJECT_SUMMARY glycolysis are critical for full effector functions and tumor erradication. We PR:PROJECT_SUMMARY have identified a checkpoint protein that regulates the metabolic suppression in PR:PROJECT_SUMMARY the tumor. Identification of the precise function of different metabolic events PR:PROJECT_SUMMARY regulated by this checkpoint protein will be informative. This project will PR:PROJECT_SUMMARY define the role of a glutamine/arginine mediated pathway in CD8+ T-cells. PR:INSTITUTE Moffitt Cancer Center PR:DEPARTMENT Immunology PR:LABORATORY Burnette PR:LAST_NAME Burnette PR:FIRST_NAME Pearlie PR:ADDRESS 12902 Magnolia Drive, Tampa, FL 33612 PR:EMAIL Pearlie.Burnette@moffitt.org PR:PHONE 813-270-9181 PR:FUNDING_SOURCE Moffitt Cancer Center #STUDY ST:STUDY_TITLE Effects of ODC inhibition on T cell metabolism ST:STUDY_TYPE drug treatment at two time ST:STUDY_SUMMARY Isolated T cells were activated for 48-72 hours in the presence and absence of ST:STUDY_SUMMARY 5mM DFMO, an ODC inhibitor ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Hesterberg ST:FIRST_NAME Rebecca ST:ADDRESS 12902 Magnolia Dr ST:EMAIL rebecca.hesterberg@moffitt.org ST:PHONE 813-270-9181 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 16 ST:STUDY_COMMENTS OT-1 mice express a transgenic T cell receptor in all CD8+ T cells that binds ST:STUDY_COMMENTS with high affinity to a peptide derived from the protein ovalbumin (SIINFEKL). #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57Bl6 OT-1 SU:AGE_OR_AGE_RANGE 6-8 weeks SU:ANIMAL_ANIMAL_SUPPLIER Breeding at Moffitt for several generations, originally from Jax SU:ANIMAL_LIGHT_CYCLE 12 hour #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_0mM_1 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_0mM_2 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_0mM_3 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_5mM_1 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_5mM_2 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT1 WT1_48h_5mM_3 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_0mM_1 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_0mM_2 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_0mM_3 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_5mM_1 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_5mM_2 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT1 WT1_72h_5mM_3 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_0mM_1 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_0mM_2 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_0mM_3 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_5mM_1 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_5mM_2 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_48h_5mM_3 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_0mM_1 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_0mM_2 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_0mM_3 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_5mM_1 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_5mM_2 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT3 WT3_72h_5mM_3 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_0mM_1 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_0mM_2 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_0mM_3 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_5mM_1 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_5mM_2 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_48h_5mM_3 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_0mM_1 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_0mM_2 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_0mM_3 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_5mM_1 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_5mM_2 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT7 WT7_72h_5mM_3 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_0mM_1 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_0mM_2 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_0mM_3 Time activated with peptide:48 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_5mM_1 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_5mM_2 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_48h_5mM_3 Time activated with peptide:48 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_0mM_1 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_0mM_2 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_0mM_3 Time activated with peptide:72 | DFMO treatment (mM):- SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_5mM_1 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_5mM_2 Time activated with peptide:72 | DFMO treatment (mM):5 SUBJECT_SAMPLE_FACTORS WT8 WT8_72h_5mM_3 Time activated with peptide:72 | DFMO treatment (mM):5 #COLLECTION CO:COLLECTION_SUMMARY At 48 or 72 hours cells in culture medium were centrifuged on a Ficoll gradient CO:COLLECTION_SUMMARY to enrich viable cells. Cells were washed 1x with PBS, counted, and frozen as CO:COLLECTION_SUMMARY cell pellets at -80. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Splenic CD8+ T cells were isolated from 4 OT-1 mice (WT1, 3, 7, 8) by negative TR:TREATMENT_SUMMARY immunomagnetic selection. T cells stimulated with ova-derived peptide (SIINFEKL) TR:TREATMENT_SUMMARY that binds with high affinity to the OT-1 transgenic TCR and 10ng/mL IL-2 with TR:TREATMENT_SUMMARY and without 5mM DFMO for 48-72 hours. Cell stoarge: 37 degrees, Cell growth TR:TREATMENT_SUMMARY container: 24 well plate, cell media: RPMI1640 with glutamine. Added components TR:TREATMENT_SUMMARY were: NEAA, Sodium Pyruvate, Fetal Bovine Serum, Fungizone, Gentimycin, TR:TREATMENT_SUMMARY Pen/strep. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:FLOW_RATE 350 ul/min CH:METHODS_FILENAME GMetabolomics_LCMS_Protocol_092117.pdf CH:SOLVENT_A 0.1% Formic Acid in Water CH:SOLVENT_B Acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST000955_AN001566_Results.txt UNITS:peak height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples WT1_48h_0mM_1 WT1_72h_0mM_1 WT1_48h_5mM_1 WT1_72h_5mM_1 WT1_48h_0mM_2 WT1_48h_5mM_2 WT1_48h_5mM_3 WT1_72h_0mM_3 WT1_72h_0mM_2 WT1_48h_0mM_3 WT3_48h_5mM_3 WT1_72h_5mM_3 WT3_48h_5mM_1 WT3_48h_0mM_2 WT3_48h_0mM_3 WT1_72h_5mM_2 WT3_48h_5mM_2 WT3_72h_0mM_1 WT3_72h_0mM_2 WT3_72h_0mM_3 WT3_72h_5mM_2 WT3_72h_5mM_1 WT3_48h_0mM_1 WT3_72h_5mM_3 WT7_72h_0mM_2 WT7_48h_5mM_2 WT7_48h_0mM_2 WT7_48h_5mM_1 WT7_48h_0mM_1 WT8_48h_0mM_3 WT7_48h_5mM_3 WT7_72h_0mM_3 WT7_72h_0mM_1 WT8_48h_0mM_1 WT7_48h_0mM_3 WT7_72h_5mM_1 WT8_48h_5mM_1 WT7_72h_5mM_3 WT7_72h_5mM_2 WT8_72h_0mM_2 WT8_48h_5mM_2 WT8_72h_0mM_1 WT8_48h_0mM_2 WT8_48h_5mM_3 WT8_72h_5mM_2 WT8_72h_0mM_3 WT8_72h_5mM_3 WT8_72h_5mM_1 Factors Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):- Time activated with peptide:48 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):- Time activated with peptide:72 | DFMO treatment (mM):5 Time activated with peptide:72 | DFMO treatment (mM):5 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 1613412 928784 475872 730639 1947237 471554 571267 924794 771762 1549047 865405 841481 1000434 1248521 1456832 789980 977265 812745 795162 813680 1080435 909499 1566656 1015395 790765 909029 736302 1018606 928127 1345827 1176161 914452 898891 1332273 893431 1597220 759312 1570105 1495143 946254 819684 1159705 1749413 806958 1020740 1042491 994494 1073712 2-Hydroxyphenylalanine 6068434 3630817 2025923 2667350 6399056 1939037 2232064 3669404 3129157 5911660 3387473 3396412 3694131 4240373 4823969 3302017 3733187 3367084 3488614 3566866 3207065 3195895 4793977 3303786 3250483 3813233 2629190 4074041 3295418 5407577 4139896 3633919 3739184 5118070 3302840 5296028 2693598 5387606 5386724 3666808 2895633 4387290 6546603 2660322 3156147 4002746 3204483 3218488 3-SULFINO-L-ALANINE 70343 60893 65955 65404 83152 55325 77142 65160 59165 82589 99459 93874 127155 119674 129335 80275 103416 31190 47330 37251 88650 79918 135306 97522 70318 90664 79178 91930 120761 101813 114292 85093 82690 91544 133761 103966 72441 96904 109451 33602 78163 38349 118943 61865 138225 31511 163629 159989 5-AMINOLEVULINIC ACID 1419575 107733 100725 123948 1541396 99586 107506 111199 109469 1368924 513644 139208 543421 1854483 1933915 147785 523979 113919 107363 112428 298765 279434 2061553 276898 156728 110045 138810 106858 143262 641518 117924 181144 180555 617234 151024 1057886 157178 1078481 1070285 129333 166448 149783 722391 168602 125877 136801 138915 155996 5-Hydroxy-N-formylkynurenine 678066 757610 730444 562147 833487 698848 877527 739420 696457 727126 680703 775477 731384 595576 774628 731356 766752 738278 788062 728858 729595 740396 738929 776663 622592 745464 581909 803983 824065 574917 747216 702702 697720 553035 745608 660947 755899 711230 692828 628199 802177 764463 766924 664737 776970 716924 822448 745277 6C-SUGAR ALCOHOL 740833 93802 36781 60258 917746 36930 41672 104827 81154 768500 54193 84427 57712 101337 123576 74722 50040 101628 121624 116423 44516 44346 130270 46810 21343 66418 56148 56181 64801 51798 77343 36562 29447 49842 63602 128844 301677 120961 126006 61480 295813 60041 77568 276327 61281 56043 50118 60340 ALANINE/SARCOSINE 6710583 4268491 2004455 2953236 8091903 2015276 2156237 4197479 3665227 6990164 3638384 4050092 4056031 4750556 5611301 3721141 4154865 3614211 3665591 3801738 3889268 3721515 6054730 3836404 3409247 4307397 3330229 4613589 4366046 5970953 5127421 3911934 3851734 5622164 4259872 6068107 3161162 6448019 6015512 4428113 3517212 5032156 7053855 3347515 4721674 4472338 4676238 5115024 ALDO/KETO-HEXOSE 1214608 550771 401835 569253 1605051 359923 415929 524506 456329 1274593 735495 805773 857721 811930 937946 714877 800477 601913 647250 651334 601606 605849 1013884 584602 596412 902025 376085 887382 487207 961026 1024966 635111 690688 874150 438807 869086 1126811 817701 840663 677877 1260281 814143 1121961 1112454 566529 699598 636285 691656 Allopurinol 4201612 2729405 3316426 1970721 4582874 3226240 3747119 2726601 2287454 4224714 3511902 2617460 3883683 3472170 3912588 2534673 3782059 2326814 2360790 2353232 3064432 2817256 4057092 3139725 3010932 2315163 1863574 2616164 2523369 3321740 2656637 3424701 3505362 3305699 2570700 3860939 3369547 4166646 3955486 2449264 3430409 2606141 4305911 3161754 2813302 2689198 2772515 2819976 ASPARTATE 10600000 5595961 2954051 2979887 12000000 2720508 3051424 5609633 4708175 10800000 5628488 4616438 6012788 8702034 10100000 4268078 6050451 4707562 4677317 4799224 5695031 5430280 10500000 5746934 4533445 5583781 3867249 5943213 5111591 8589241 6424827 5269592 5295453 8561602 5270325 11000000 4805221 11200000 10600000 6009093 5278817 6811877 10700000 4974206 7257675 6112859 7219067 7513125 BOC-D-Phenylalanine_R1 46600000 45800000 49700000 39000000 55300000 47400000 50200000 45100000 45800000 46600000 45200000 46800000 45000000 46500000 45000000 45700000 46400000 45000000 44400000 46800000 43500000 47500000 43600000 44700000 40900000 60400000 43600000 46400000 42900000 42900000 44300000 42800000 42400000 42600000 46500000 43400000 48500000 42400000 44300000 44700000 47600000 43800000 45600000 48700000 49300000 44700000 49300000 48100000 BOC-D-Phenylalanine_R2 95454 99408 87461 73943 87505 89064 94449 115431 75405 91696 90015 92472 88708 75845 89476 80397 84605 76211 92945 107727 83416 95183 105035 99679 82856 83028 93948 100338 73395 87398 98275 78000 78602 76034 96157 95470 110620 88816 79889 88775 94393 86040 86018 109414 96208 96216 101594 121889 BOC-L-Tyrosine_R1 77000000 75400000 79100000 65400000 90500000 77400000 81200000 78700000 77500000 79300000 79000000 79700000 81100000 71100000 77400000 79900000 77800000 77600000 80900000 81500000 77900000 79100000 77900000 76500000 69100000 91800000 73100000 77800000 77800000 71900000 80200000 81900000 82200000 72000000 79300000 80300000 82300000 76500000 78300000 77900000 78900000 83100000 84800000 80500000 82600000 81400000 80000000 78800000 BOC-L-Tyrosine_R2 393639 327000 405694 532289 383955 379591 402102 414604 347644 411352 366153 425672 410714 368802 406164 471903 344994 439866 413005 403431 462040 368770 404567 312157 345810 346876 417858 380246 358873 332320 476424 505301 404488 426225 352040 394288 447524 511187 383404 350892 366792 439430 358979 532199 415290 373523 493630 385801 C5-SUGAR ALCOHOL 366719 194207 35507 214903 358160 74983 55368 203700 110062 355280 227012 229842 237549 37340 206514 224248 223223 187381 191490 210571 143930 179829 232634 159615 220298 151366 200445 146088 243638 337079 145443 211938 193461 320077 226855 330934 101821 309815 339267 202557 114057 206138 387874 144799 259154 202046 234750 244090 Caffeine-D3 7233136 8095613 7702472 6559760 8203732 7271807 8143352 7916710 6815257 8022435 6701161 7752307 7637920 6544796 7317560 7795247 7020603 7865980 7378749 7526062 7938291 8041432 7604784 8354762 6980030 6937448 5791684 7531043 7245847 6258724 7079308 7522623 7655171 6124084 6721265 7790204 6115011 7466015 7426749 6762261 6766703 7604184 7932885 6081615 8271357 7679296 8382058 7771161 CARNOSINE 104924 152661 84451 102951 114391 71719 87041 149917 120762 127445 77539 139809 73528 74669 73158 136142 86308 70297 86989 98660 156942 128841 69173 173420 93090 91084 201393 91385 257210 84042 106461 92533 99453 54376 260337 64669 356547 85531 76704 88918 409948 115184 95284 338771 502058 96193 575577 506204 Choline 19000000 12500000 14900000 12100000 20100000 14500000 16700000 12400000 10200000 18900000 18500000 15200000 21000000 15600000 18400000 14900000 20100000 11400000 11400000 11400000 15900000 14800000 18900000 15300000 14700000 11100000 13000000 12800000 16500000 13600000 13400000 17000000 17000000 13100000 16300000 17600000 15300000 18500000 17100000 9914881 16000000 11400000 17300000 15100000 13500000 11900000 13000000 13600000 CITRULLINE 1008331 6177015 680217 1317761 1246214 692036 719025 6067437 5604799 1232738 729475 1512706 773769 691284 767063 1518634 749680 9698596 9979363 9657785 2990149 2896134 780655 3034480 855238 16700000 1813602 19000000 2014920 534724 19300000 936753 994829 527887 2031698 633936 2815646 663782 636881 10400000 2989276 11900000 607982 2726001 1465140 11100000 1445890 1508474 CMP 1069521 692613 236470 322839 1222181 229485 232801 700101 716893 1067225 460256 396690 447568 753723 874248 393736 445502 639393 592608 575537 525378 523434 881572 536945 330348 508345 269176 564332 320104 974921 593495 341541 371739 969840 319476 1030152 200021 955780 1007722 570351 194942 704730 1034787 187131 339162 652225 312874 336437 Creatine-D3_R1 22400000 25100000 22000000 19600000 23600000 22100000 24700000 24700000 22300000 22500000 21600000 22400000 23800000 20700000 22500000 22300000 23300000 23300000 22700000 23900000 25500000 23900000 23600000 25000000 21000000 22900000 20200000 24500000 23700000 21200000 24600000 22400000 22300000 20700000 23800000 22200000 22900000 23200000 21900000 21600000 24200000 25500000 24000000 23200000 23200000 23700000 24300000 24400000 Creatine-D3_R2 1805672 1865769 1616527 1270025 1646303 1684400 1891796 1822619 1573964 1942564 1729493 1561819 1989282 1539932 1790105 1595573 1849305 1793109 1865418 1885414 1859384 1952901 1668292 2043439 1629333 1640035 1402253 1883791 1859644 1462450 1555015 1680040 1841172 1406755 1808477 1727476 1880940 1648588 1763219 1806916 1962445 1768420 1855897 1579941 2183553 1980568 2293484 2175152 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 40436 13289 264370 29380 37264 261129 302865 15960 13404 35031 21186 40833 25643 5017 10210 40540 24473 6847 3681 3526 14079 16708 11541 18590 24750 5546 17378 3391 18574 27888 5596 33457 32910 29064 19648 18019 126957 25035 18970 6025 124643 6525 32923 119352 73948 11303 81426 78301 D-GLUCOSAMINE 6-PHOSPHATE 20590 36480 14034 6450 8757 17017 6476 38367 28520 56226 13763 8553 11627 11114 12910 12548 5921 73677 55414 57600 26813 20618 30179 22172 9159 82562 9377 100296 27914 30849 96766 6884 7182 7223 30145 22558 17511 43478 29945 62532 22281 59272 0 14510 45603 73983 32784 27855 Dimethyl pthalate (DMP) 100575 114581 102526 78427 130417 105051 116486 111391 97723 112099 115330 121418 153664 103295 132292 116180 129972 106662 109949 105115 132066 132853 129160 143008 112932 139300 85929 135318 109413 98652 114822 128440 124567 88262 115770 114574 125968 108560 102899 120094 131413 130959 113616 117363 131698 134161 126084 117071 D-Ribose 195202 124710 241355 134849 256562 235621 269733 115987 105659 210631 189116 175008 199926 141236 144120 152870 195511 93208 92628 91235 166663 153102 146663 175490 266733 122628 177284 127826 222570 191369 131574 284829 277967 178182 222135 229472 316840 213206 221251 106720 347622 129538 233052 317420 236455 113603 264092 272582 Formyl-5-hydroxykynurenamine 360669 446932 369635 285886 454530 333625 445672 409464 316047 377829 344802 381949 405816 310712 381006 388663 404297 378863 413838 387990 385698 434589 392658 423566 303605 359912 302227 399658 419479 273874 390469 336993 352447 268284 412423 359494 385437 349571 363498 307893 441800 387257 434284 350427 416755 398451 415108 403669 Formylkynurenine 1016230 966712 958005 752431 1083058 1000202 1033866 1006572 941676 1058532 947300 1047272 1059656 898133 1072711 955352 989485 987271 1051020 1018953 955238 1017115 1077466 1064481 906871 937691 754168 1023977 997688 929689 989289 908369 982747 863379 1030377 1013461 1038206 910118 936691 955527 961555 1042329 1080371 918223 1083212 1110846 1029804 1068744 GLUCOSAMINE/MANNOSAMINE 611307 270252 183397 268161 593209 169634 194735 254445 227735 647364 432920 289625 488645 452347 485532 275375 490217 300279 276021 291486 253887 247085 497709 248266 290360 462563 237324 502163 266931 371676 546254 311909 305309 325589 253033 343491 775582 359241 346087 228152 787297 257052 424891 710031 276714 273273 291743 280274 GLUCOSE/FRUCTOSE-PHOSPHATE 537182 141550 14122 85792 580902 7128 19062 149189 120796 575986 213424 112411 240216 428473 437357 97171 225952 152991 165604 146093 133119 143894 492601 140184 123819 164708 12123 190980 11775 493485 180074 123816 124065 518059 18581 649290 18308 598534 587995 194312 19985 211361 605373 7393 14416 216735 26001 29741 Glycerophosphocholine 1175222 1967787 1940826 1607311 1346482 1986090 2138999 2053373 1829361 1246197 1292616 1824674 1398570 872029 971508 1798256 1430058 1599211 1494748 1668621 1604818 1631453 1056558 1548997 1352422 1508752 1469138 1608588 1632203 1054091 1651477 1462495 1436798 987834 1680408 1073183 1974454 1169379 1164317 1442955 2083302 1796760 1153605 1965187 1648177 1722389 1575075 1573414 GLYCINE 1837730 953796 573165 802381 2107299 582810 590369 996705 919530 1809439 1141003 963217 1232214 1556623 1656382 983641 1171859 972327 934791 1013164 1102884 967269 1888134 1066322 926345 1069673 718340 1059011 853745 1646782 1241626 1075836 1025048 1759227 851813 1822755 786467 2032202 1805680 1161842 904951 1408016 2000586 860136 1161047 1267505 1098118 1265569 GUANIDINOACETATE_R1 148087 129201 109398 152360 159928 105454 121455 127788 119864 145432 116190 166219 133648 139140 161634 154913 124517 117196 122791 122705 130440 135215 176337 122130 101062 100745 97634 116452 124689 126551 143328 106809 118508 135075 133364 152227 121491 158207 150913 124052 130015 137712 148357 121877 112623 118094 123085 120074 GUANIDINOACETATE_R2 13284 17642 101095 104174 15329 100925 125863 20475 16460 17720 16026 144249 16769 32902 15979 142111 14118 14992 11338 12834 20754 20192 31342 10585 32249 23489 26565 24397 29010 12842 29013 25711 25495 16731 39705 14261 33098 10949 14067 26517 40513 30496 35536 35613 31790 31416 35262 35066 HEXOSE-6-PHOSPHATE 468860 146118 17610 104699 506009 20590 24123 164315 149281 515813 214427 106480 195367 391736 446597 112850 206732 160518 144936 153757 126706 131485 392500 124864 111072 164623 37706 179060 34713 480917 181332 111529 108720 458077 39717 518309 27461 521894 511548 184748 29597 187272 511690 31113 40547 203447 45298 41006 HEXOSE-DISACCHARIDE_R1 474249 252321 162196 187704 519154 168956 165273 231041 214336 510784 244479 216826 229180 289044 332738 218764 241365 552475 655561 557158 257286 296069 335817 336725 116580 499899 353337 547479 491021 203565 518977 119847 113696 202025 455068 265568 273647 202476 224441 258770 252012 284524 248856 229755 476389 276679 515656 538826 HEXOSE-DISACCHARIDE_R2 575962 37316 36825 73872 781046 34296 38827 37199 37073 617271 36990 84916 45723 34642 38481 92792 50670 58492 55834 52232 32076 26463 39710 25666 28597 67121 58447 80149 57609 51927 77704 31929 33959 51137 63580 84461 51380 73329 81826 46920 54500 52889 55796 54529 87530 49528 99472 103235 Isocytosine 3977249 1463333 1390133 772746 5047692 1369560 1611532 1423431 1154446 3998529 1826369 1024824 2281528 2829663 3413290 1000059 2141048 1068706 1099121 1125271 1481544 1408510 3657028 1564237 1509081 1299180 569290 1415241 876719 3255291 1487379 1785461 1810063 3126049 818832 4462441 1492542 4391207 4243156 1219269 1674953 1520586 4537709 1443379 1178525 1478818 1227876 1278869 Lactose 370667 6274 7653 6508 290441 6320 7741 7417 6381 375402 15748 4513 7659 19640 9622 8625 20151 5784 8336 6748 7884 5949 7985 7177 6244 37701 4962 48205 8615 7382 38076 8705 7344 6543 6726 40537 13784 43299 46816 5102 17067 6405 6869 7727 27123 9441 30396 24271 L-ALLOTHREONINE 244587 158738 84963 114793 251754 74030 88885 194517 142021 240927 161685 137050 187587 167067 194172 127479 180739 134268 158340 142612 151516 147162 198221 160532 147548 167833 122432 205549 181599 192489 194861 144782 167141 188442 159194 221244 140817 215805 213927 191352 169486 211005 266361 132475 184966 211343 205524 184270 L-ARGININE 92000000 50500000 20400000 50300000 99800000 21500000 22700000 50900000 45100000 93000000 60300000 58000000 59600000 72500000 77300000 57200000 59600000 48300000 51700000 49300000 65600000 59400000 82900000 66400000 50900000 33600000 49100000 37100000 62200000 83300000 38600000 56200000 55700000 80000000 56600000 88500000 40500000 91800000 87600000 48500000 44000000 56300000 95400000 38300000 65400000 56300000 67300000 65700000 L-ASPARAGINE 7174324 3303462 1334220 2415652 7925327 1290628 1380552 3165179 2893625 7129421 3342861 3206928 3525907 5476813 5722867 2857201 3593523 3096821 3232383 3219503 2977331 2664750 6001092 2918506 3006936 3732830 1719861 3687298 2109025 6191512 4141929 3199349 3183030 5783757 2070257 6373663 1667757 6797182 6566855 3774392 1855871 4261605 6883926 1788453 2205906 3727875 2229032 2338547 L-CYSTEIC ACID 17586 54544 98414 72976 32586 63996 84878 54965 47034 24835 59058 92999 59827 133805 142054 90214 53001 13268 14260 11335 62320 55279 142872 57769 50272 59106 117303 65409 143825 79863 66206 41580 45656 91628 144927 48288 118881 59069 56610 13076 127953 14846 108712 105874 149309 14699 137275 133240 L-CYSTEINE 316041 44943 17930 33103 451477 17226 19602 46775 27491 334405 51296 44806 60414 78196 98448 38138 63995 79107 88863 79878 50101 36360 117322 59926 27870 17440 16189 27739 23590 64424 26525 27992 33656 61673 20380 166442 16946 189844 172294 40094 14868 61740 103964 14453 28134 54358 33258 30612 L-Cystine 462584 175207 98997 235718 557462 108647 113917 186342 152157 470201 428433 238071 452106 745396 742849 232835 454574 145454 157075 177560 242496 247478 837695 247202 196425 214162 239523 223723 291776 522151 222494 202525 208226 511791 291049 601517 119884 602972 610055 119506 126318 137430 545575 119863 347965 125421 333339 387550 Leu Pro_R1 90091 114503 91032 70421 100316 81002 96773 116562 101486 90042 52122 91218 77270 67067 72383 87886 59676 115932 121023 110186 63335 78117 80815 67643 49888 86743 110964 93323 118483 69424 98225 57826 60992 70916 120394 66759 105952 69541 58590 90433 85192 102238 79334 101518 163848 98565 144356 142028 Leu Pro_R2 39147 47885 36289 27074 38936 41880 37258 39513 32673 37252 20352 33639 24767 27160 22714 32644 23349 42676 42409 38258 27340 26696 34187 27053 18958 36114 42476 34928 43955 21650 32304 22170 22352 22902 45503 28769 39806 18935 28702 30226 40714 36604 26097 35837 51187 43747 59901 55882 L-GLUTAMINE 27300000 12400000 3081180 6932736 29700000 2885313 3385846 12200000 9859495 27800000 8592913 8460341 9492540 14000000 16300000 8561807 9381159 10100000 10400000 10200000 9217105 8555394 16700000 9103992 8781619 11600000 6225226 14200000 7960118 18700000 13700000 9698763 10100000 17700000 7791776 18800000 6199385 19900000 19100000 11800000 6747882 13400000 23400000 6031831 7691520 13600000 7853224 7736231 L-HISTIDINE 4659708 2458361 1260558 2045841 5034873 1221562 1300334 2465824 2279481 4602123 2506233 2318357 2599986 3264719 3424663 2208297 2657804 2721474 2875976 2881572 3175681 2865670 3430009 3150097 2143910 3251770 1780983 3537399 1922901 3974402 3871403 2347780 2257929 3873036 1845619 3996913 2365100 4169879 4157444 3113616 2554257 3689853 4446080 2341028 2985276 3517723 3086031 2873643 L-Isoleucine 10700000 7301005 4118440 4592018 12000000 3924057 4236860 7339971 6648428 11200000 5714882 5447908 6028615 7639348 8415457 5299751 6056371 5828902 5859370 6038339 6556518 6335357 8909591 6323639 5893436 8377925 6782348 8430012 8252943 10700000 8327220 6372691 6348160 9382152 8037578 10200000 6274954 10900000 10500000 6770506 6629679 7732602 11700000 6649820 9182784 7298544 9124453 9536624 L-KYNURENINE 80224 28464 28901 28339 71267 24108 35095 33211 32228 75516 35969 34246 35945 46400 52332 34037 36082 42508 44390 36876 23895 29282 56347 25271 39920 33131 27610 38772 40766 33719 41809 36863 34161 32163 44826 63780 31361 53512 50556 30280 32305 42619 49747 31817 42993 39895 38728 40644 L-LEUCINE 25700000 16700000 8598897 10100000 27600000 8441066 9067508 16400000 14900000 25700000 13200000 12600000 14100000 17800000 19600000 12400000 14400000 13100000 13400000 14300000 14000000 13500000 21200000 14100000 12800000 17800000 14400000 18800000 17900000 23100000 18900000 14700000 14700000 21300000 17900000 23400000 12500000 24600000 24100000 14800000 13300000 16900000 26900000 13100000 18800000 16000000 17800000 18500000 L-Leucine 13C6 12800000 15300000 10800000 7901690 14800000 10200000 14300000 15300000 10100000 13200000 10900000 13200000 14500000 9137707 13100000 12600000 14700000 13800000 14200000 15000000 15600000 14600000 14700000 15400000 8798118 10900000 8230694 14600000 14700000 9096552 14900000 12400000 12600000 8134454 14800000 12800000 13300000 13800000 12900000 10600000 14800000 15500000 14600000 12600000 15000000 14700000 14200000 14600000 L-Leucine-D10 11600000 12600000 11300000 9117494 12800000 11200000 12000000 12600000 11000000 11600000 11300000 12000000 12500000 10000000 11500000 11700000 12100000 12100000 12000000 12600000 12900000 12600000 12400000 13200000 10200000 12100000 9945218 12500000 12600000 10500000 12600000 11900000 11000000 9154176 12400000 11600000 11700000 12300000 11300000 11400000 12300000 12800000 12900000 12200000 12400000 12500000 12700000 12400000 L-LYSINE 8836478 6487462 3135391 4015341 10200000 2935913 3341542 6245340 5419047 8758166 4726199 5151732 5357068 6008188 6924513 4897940 5200757 5222089 5239337 5421310 5195159 5171647 7652605 5246099 4724866 6632567 5856866 7054099 7252058 8131269 7429658 5216815 5150188 8144042 7608413 8723835 4451157 9226562 8295433 5628750 4796212 6479077 10000000 4584268 7766232 5771838 7654842 8034767 L-METHIONINE 3958699 637683 26720 326370 4699204 20670 26649 623311 584772 3982920 916882 391003 1001122 1435899 1615925 377453 983557 2164423 2193057 2353940 855197 831753 1777872 852437 368468 247751 16468 250429 20486 1708930 269914 410412 407629 1654149 23356 3377882 4490 3719605 3533401 1719183 4749 2182537 2112217 4848 25953 1928706 20414 27026 L-Phenylalanine 13C6 9047840 9372214 8631264 7971807 9155449 8770596 9353951 9418949 8775326 9011128 8708408 9383814 9368780 8312728 8900846 8901877 9447004 9120838 9511742 9294646 9397093 9807242 8930185 9755930 8462135 9264221 7848069 9565515 9478066 8082798 9609072 9082308 9060690 7698113 9221315 9095208 9180138 9138094 9123134 8889293 9551582 9497524 9418431 9329788 9216325 9451569 8983165 8886535 L-PROLINE 32300000 16000000 7681454 10500000 40100000 7366404 8779665 16300000 13600000 32700000 15000000 13500000 17300000 24500000 27600000 12800000 16900000 13800000 14000000 14200000 15500000 14600000 29400000 15400000 12800000 17500000 13000000 19000000 16800000 27500000 21200000 14800000 14600000 26400000 16700000 29300000 12800000 30400000 29200000 15600000 14100000 19700000 34900000 12900000 17700000 17700000 17600000 19100000 L-SERINE 9875451 6318515 3122406 4318381 11600000 3015413 3469825 6311876 5111265 9714832 5655232 6343544 6462947 6778504 7826422 5987751 6321790 5804385 6098741 6170382 6142100 5380149 8747341 6147788 4849682 6168657 3486231 6746015 5243155 8044335 7863440 5923330 5971394 7514069 4957188 9012117 5161426 9838242 8891697 7566627 5823944 9585403 10700000 5179429 6447166 8695427 6795871 6899637 L-Tyrosine 13C6 1654346 1762369 1538116 1357037 1735377 1501100 1660409 1813459 1580623 1610260 1580858 1675969 1732875 1500456 1662098 1628023 1684475 1598652 1696363 1693885 1714551 1767932 1643519 1754209 1459810 1635205 1408673 1686258 1662679 1488928 1738196 1664617 1680275 1411957 1668343 1592688 1610327 1645882 1640446 1571390 1672896 1820145 1731307 1622948 1682835 1707025 1720595 1727310 Methionine Sulfoxide 8608714 8916451 5074769 6414654 8975094 5034447 5575793 8621923 7785044 8636717 6485345 7307176 7425012 9133350 10000000 7188660 7060541 4047783 4141698 4033301 6849908 6515764 10300000 6896560 8139766 9711503 8098739 11200000 9327186 11600000 11300000 8595545 8784174 11400000 9134336 8383494 7143308 8575204 8398306 5696854 7479345 6391417 12900000 6879796 10000000 6097198 10200000 10200000 METHYL BETA-D-GALACTOSIDE 45893 62688 16180 80962 42989 18376 17630 65574 48277 44122 21022 92914 32665 41941 39540 93067 29629 50861 53862 55499 107021 123560 39758 124640 42310 31312 9772 33119 13918 71967 35465 40207 41891 63795 13259 43799 19358 45274 50603 39689 26655 42422 96689 18198 23376 40842 27671 36263 N(PAI)-METHYL-L-HISTIDINE 216548 98054 7365 298219 186853 13553 23205 80700 62117 188942 59687 383722 49322 114547 125750 361852 59558 53662 60172 64825 73211 55811 111346 64250 45124 49823 37493 66855 56174 99106 77877 59039 54918 97330 51435 136018 61182 133769 117369 64248 59633 78739 129995 54906 62689 90375 71550 74996 N-ACETYL-HEXOSAMINE 193086 24311 7523 32121 201795 13992 18382 26829 18815 187034 93530 47052 97447 148535 185254 51621 92030 25628 28731 27608 75178 91151 165437 83118 48313 26302 0 26405 0 54226 22352 53830 57425 55004 11205 181560 21325 167644 187695 26330 16866 34276 56878 21155 13948 29696 13340 18046 N-ACETYL-L-LEUCINE 227390 802400 152736 140186 191818 175813 180023 808629 747778 210667 181309 172626 182593 293008 292233 163388 176640 340237 348905 333650 480682 526571 300384 476035 278151 619434 1361430 680017 1495684 994595 678173 295689 305796 976878 1564169 289405 263211 310086 294393 304995 260988 279866 1056810 272260 257523 333702 249903 262850 N-ACETYLNEURAMINATE 205829 117011 33519 80184 209754 42906 42110 118655 127398 217622 38160 97870 37178 144765 140000 98229 50305 116503 114574 117446 86184 76278 160649 84251 28231 97592 48397 108124 61604 187743 108312 25286 31318 165959 55157 170107 38848 166458 157071 106899 40418 131622 194321 36822 62236 135463 66842 73295 N-ACETYLPUTRESCINE 747025 644220 373160 549008 740709 372341 404532 668341 561464 783001 580239 632139 630431 674453 738937 587584 614158 629404 666791 637703 703957 679509 720852 703094 555347 580802 469505 653052 568083 635665 704857 619383 621578 646687 550623 715947 514070 721030 688743 642269 529970 703265 754201 502705 535956 676177 543874 506814 N-ALPHA-ACETYL-L-LYSINE 98892 49083 22739 37853 116210 18524 25088 56989 45766 101827 41900 42066 40953 47871 60348 43014 41214 55684 55909 53053 34835 37299 62879 35735 36584 55972 36941 73497 44077 55435 71177 43229 37983 55806 48236 55368 28401 61751 48874 48017 32325 58221 72197 29841 32204 70833 32568 38150 N-BOC-L-Aspartic Acid 2581829 2687331 2602769 1959950 2799771 2464348 2666483 2574953 2395255 2478571 2480386 2590904 2640722 2238556 2457844 2583528 2561024 2544238 2647381 2622710 2678841 2645960 2478700 2590689 2298981 2746340 2077340 2536205 2530133 2190386 2661793 2502336 2673918 2032699 2570370 2474459 2605486 2419581 2550962 2611894 2608636 2935134 2582191 2607227 2630150 2641998 2676824 2607630 N-BOC-L-tert-Leucine 2472554 2325297 2299130 1976466 3025947 2343718 2387107 2266094 2234583 2680473 2209465 2457180 2284334 2009230 2368802 2452257 2222799 2434254 2458230 2396945 2347079 2716941 2164671 2490300 2241285 3147165 2014180 2461753 2250564 1979274 2310705 2360714 2520886 1883738 2327966 2339329 1827830 2218855 2280148 2308896 1806361 2290220 2171587 1835870 2572666 2429724 2360607 2606168 N-BOC-L-Tryptophan_R1 26000000 27200000 29100000 22700000 28400000 28800000 31400000 26100000 25100000 27900000 25800000 27200000 26900000 26400000 28000000 27000000 27100000 27400000 27000000 27300000 27400000 27900000 27500000 27900000 22400000 30000000 26300000 30200000 30000000 25700000 28600000 24600000 24600000 23600000 29000000 26500000 30000000 25800000 25600000 24200000 30800000 28400000 27300000 28900000 30200000 28000000 30600000 29900000 N-BOC-L-Tryptophan_R2 1193412 1049806 1321793 1232009 1027898 1306708 1418278 1059259 1077090 1251826 1018935 1161717 1012522 1136102 1186847 1191000 1110923 1117941 1055062 1080649 1373423 1171086 1206377 1095700 945387 1277772 1325309 1238424 1278055 1123447 1253257 1090574 983634 1148928 1209081 1040607 1308834 1240687 1059920 996687 1336889 1192386 1117585 1462982 1337389 1110553 1287368 1289704 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 466915 401662 112079 311274 536499 119553 146439 388608 334983 502245 210088 386553 259826 285255 353940 369996 240585 263199 264444 253814 362824 350635 299575 363211 275809 355610 602086 399360 675647 343645 397457 270126 284466 345922 709032 590641 356596 619428 570274 284343 389940 310957 419644 336080 758587 325878 841380 751602 N-METHYL-D-ASPARTIC ACID 40600000 17300000 8692212 14200000 46900000 8697740 9732451 17600000 15100000 40700000 21400000 17400000 23100000 34600000 39400000 17000000 24000000 14400000 14500000 14600000 22900000 21400000 42400000 22500000 16600000 17800000 15100000 19800000 18900000 34000000 21300000 18900000 18300000 31200000 18500000 38200000 14400000 40100000 38600000 17400000 15200000 21300000 39400000 14100000 23100000 19300000 22600000 23000000 ORNITHINE 1016182 837926 696266 585401 1224307 601666 697176 821672 734638 1032670 900191 834817 964215 642814 723128 715931 911436 639270 662163 658239 777485 758690 782494 796649 756402 858627 872950 884974 1093050 608905 958782 849684 805389 593130 1101070 689536 1498330 743890 654199 1012054 1620224 1090220 772570 1581875 1906681 976420 1815604 2033080 Orthophosphate 3464835 2265536 1535171 1181684 5027452 1376554 1586819 2168210 1729985 3485616 1915345 1941960 2187984 2763492 3285279 1627800 2137812 1803440 1709030 1845751 1669947 1467106 3925622 1702223 1296844 1562512 1173892 1555851 1670095 2962473 1989105 1656243 1624912 2930400 1552324 4093268 1998660 4224366 3798202 1741731 2215987 2286828 3814248 2037178 2287945 1772134 2488290 2712501 Pantothenic Acid 208078 70347 51496 84907 218957 50267 50017 72893 69412 222085 192599 100968 209187 200738 262280 108554 222356 73584 71072 72953 133661 142060 211167 138002 114992 86903 52281 79638 66328 138810 82360 132452 131337 151373 68242 169162 69626 153329 187397 88120 75344 83117 187391 55962 62082 94171 59548 52772 PEG n5 3014747 10900000 9852247 4124491 3208663 9971233 10900000 10500000 9295829 2821619 3714045 4774632 4523799 2397500 2637037 5291561 4165236 6481601 5966733 6135825 7270770 7004800 2933817 7168867 4722391 6713592 15800000 6938520 19700000 2918740 7532754 4945620 4946293 2873017 20300000 5583244 16400000 6437889 5721760 5430348 15900000 5786167 3637900 16400000 22800000 5507693 24100000 22400000 Phenylalanine 14600000 9164984 5028376 6513440 14900000 5099409 5490014 9146089 8148146 14900000 7861881 7920095 8479251 10600000 11700000 7550419 8308658 7989076 8526116 8068904 7679854 8047405 11700000 8055565 8042796 10000000 7546689 10300000 9336425 13800000 10500000 8658113 8859206 13200000 9045910 14000000 7063406 14200000 13900000 8895557 7535350 9496016 15800000 7362998 9356795 9604492 9119449 9093113 Phenylalanine-HCOOH 2734807 1768370 945845 1266148 2899644 915218 1037685 1683398 1543712 2706980 1481809 1465811 1613565 1976407 2235951 1403777 1592518 1463029 1582385 1527784 1500132 1481098 2138074 1549186 1513814 1893587 1475201 1929459 1779545 2581932 1981295 1631579 1659419 2483256 1717897 2610803 1432048 2661902 2625028 1689633 1410748 1775125 3120649 1348700 1713051 1801667 1765892 1719155 PHOSPHOCHOLINE 3579451 1503511 640984 716216 3837594 642694 691806 1464875 1352286 3762379 1395743 864581 1495651 3696572 4034682 771659 1446421 1582800 1639274 1590166 1159391 1146083 4120128 1187949 552606 1292683 451387 1320595 557280 2173538 1383271 566652 614521 2095357 476857 2727205 540975 2822065 2706360 1625797 541405 1776247 2381816 521134 604349 1852644 663516 646118 PUTRESCINE 5812099 1644124 247421 397195 5243237 347691 219305 1507436 1646431 5650200 432634 348450 449567 5242714 4901774 312331 413722 1620879 1559760 1618743 414145 458291 4696556 444446 372573 1992964 365514 2049730 335225 5174700 1934588 295764 350280 5071626 313157 5251426 355779 5486489 5699633 2396621 320901 2154824 4856335 342361 445489 2040489 339486 430628 Pyroglutamic Acid 3042625 2279427 1432373 3236562 3401197 1331512 1507075 2276796 2128027 3209924 2370896 3641621 2563025 2517251 2853867 3815680 2564900 2340823 2366116 2334395 2979064 2905445 2943125 2925094 1914706 2315746 1525939 2408402 1819076 1852370 2511866 1978097 2054774 1798189 1796875 2098749 3539758 2203652 2116534 4468134 3566110 4964783 2183998 3488598 2681774 4899387 2780995 2848084 Ribulose 5-Phosphate 78369 58295 21867 40298 72435 25965 28266 48737 50583 73932 49561 34215 50815 70930 84560 35184 48350 52277 43955 37090 36034 37352 82781 38513 44069 54052 39535 62653 48099 75388 52944 34905 46413 83384 40304 74095 29998 70776 86149 55180 30980 50239 85340 35059 50195 56800 41065 49503 S-(5'-ADENOSYL)-L-METHIONINE 193816 56616 16602 44232 174382 18059 14973 62774 56820 192658 111845 45415 115009 154390 160753 53320 106091 68677 83108 62330 87671 84725 144343 80476 91889 50450 17909 54433 21906 123680 48021 88589 95857 130450 17616 140762 64415 165944 146906 80400 61627 72070 157969 56679 22207 74530 21236 15276 SPERMINE 2910964 2211373 509835 1728492 3181191 433392 466401 2175208 1935304 3233452 1410765 2242306 1794264 1266800 1604342 2142692 1809759 2607281 3215486 2870425 1896354 1884756 1587838 1965894 1916316 1583616 340265 1825281 499520 1620210 1633948 2166897 2133333 1446307 602807 2196440 122576 1848346 1925383 1790965 137216 1888633 2208744 98774 474834 2243316 436943 560011 TAURINE 2064632 400328 164367 203197 2205614 172581 195312 384643 344893 2172479 521331 273196 605123 3139540 3550762 248495 601829 379324 394690 386566 323132 327881 3571957 332728 200396 303280 125755 375970 152621 1115875 355660 211389 229660 1135624 152769 1791064 210546 1839767 1738764 312228 245981 371267 1320629 197415 187497 359356 163582 164870 THREONINE/HOMOSERINE 12400000 7888480 3472828 5401589 14800000 3357236 3777642 7599580 6534532 12900000 6618913 6815742 7632690 8749251 10000000 6440441 7084543 6607953 6826518 6844956 7449649 7028004 10800000 7155930 6424071 8204105 5836273 8789577 7134257 11000000 9449730 7164475 7119555 11200000 7227005 11600000 5980684 12100000 11700000 8515912 6539848 10000000 13500000 6248244 7799492 8899883 7934829 8338150 Tryptophan 4505343 2861141 1933768 2070530 4968888 1842170 2092528 3051790 2668078 4583573 2781153 2713975 3079819 3213527 3783608 2530164 3078633 2745257 2801116 2682003 3086460 3009339 4049731 2958709 2536529 3044884 2153405 3220343 2753366 4108627 3097918 2766117 2640850 3868779 2734270 4219828 2578959 4343977 4038624 2916768 2565893 3309623 4754185 2560991 2915165 3262905 2848796 2873430 Tryptophan-2,3,3-D3 26900000 28200000 25600000 22000000 29000000 24300000 26400000 29900000 27500000 27400000 26900000 27400000 29000000 24700000 27800000 26100000 28200000 27400000 28400000 27800000 30400000 31200000 28500000 29900000 25400000 27000000 22500000 27200000 25600000 25000000 26700000 26400000 25800000 23700000 27300000 27500000 26800000 27300000 27500000 27000000 25800000 29700000 28200000 27800000 27900000 29600000 27100000 27000000 Tryptophan-2,3,3-D3-NH3 8350262 9161956 7689006 6660725 9251700 7192237 8450175 9541354 8202207 8546635 8143545 8445000 9059092 7378349 8791757 7943906 8683873 8395214 9133461 8678312 9703480 9655241 8671458 9717669 7554389 7972522 6802631 8581054 8507068 7485767 8416878 8125703 7994494 7129563 8707445 8850766 8555577 8616309 8329168 8231352 8466596 9385947 9402851 8398969 8633538 9625087 8748733 8489366 Tryptophan-NH3 1505562 1012803 623437 704727 1687643 592106 700378 1049693 898300 1511542 900844 864585 1034452 1033657 1212363 854483 1007744 928031 938771 896140 1086063 1022588 1285027 1010967 775581 909352 661041 1019886 931597 1279612 1058034 912982 889892 1235000 907148 1486072 857441 1442559 1393998 977149 884651 1187080 1627308 837276 962557 1150378 963049 957230 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.74 535 102.0553 2-Hydroxyphenylalanine 3.30 6950574 182.0808 3-SULFINO-L-ALANINE 0.71 1549098 154.0171 5-AMINOLEVULINIC ACID 0.72 137 132.0655 5-Hydroxy-N-formylkynurenine 11.11 440744 253.0813 6C-SUGAR ALCOHOL 0.71 205.0682 ALANINE/SARCOSINE 0.72 90.0555 ALDO/KETO-HEXOSE 0.72 203.0523 Allopurinol 6.06 2094 137.0457 ASPARTATE 0.70 5960 134.0448 BOC-D-Phenylalanine_R1 11.40 166.0861 BOC-D-Phenylalanine_R2 11.40 288.1199 BOC-L-Tyrosine_R1 9.98 182.0810 BOC-L-Tyrosine_R2 9.98 304.1148 C5-SUGAR ALCOHOL 0.69 175.0575 Caffeine-D3 7.87 13001298 198.1062 CARNOSINE 0.69 439224 227.1134 Choline 0.84 305 104.1073 CITRULLINE 0.76 9750 176.1028 CMP 1.00 6131 324.0584 Creatine-D3_R1 0.88 135.0955 Creatine-D3_R2 0.88 157.0774 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 1.04 53481030 306.0480 D-GLUCOSAMINE 6-PHOSPHATE 0.74 440997 260.0541 Dimethyl pthalate (DMP) 11.02 195.0650 D-Ribose 0.77 10975657 173.0418 Formyl-5-hydroxykynurenamine 11.11 440743 209.0914 Formylkynurenine 10.65 910 237.0865 GLUCOSAMINE/MANNOSAMINE 0.73 180.0865 GLUCOSE/FRUCTOSE-PHOSPHATE 0.68 283.0185 Glycerophosphocholine 0.74 71920 258.1096 GLYCINE 0.69 750 76.0399 GUANIDINOACETATE_R1 0.76 763 118.0615 GUANIDINOACETATE_R2 0.69 763 118.0615 HEXOSE-6-PHOSPHATE 0.70 261.0367 HEXOSE-DISACCHARIDE_R1 0.85 365.1047 HEXOSE-DISACCHARIDE_R2 0.77 365.1047 Isocytosine 1.52 66950 112.0508 Lactose 0.74 84571 343.1230 L-ALLOTHREONINE 0.72 99289 142.0475 L-ARGININE 0.68 6322 175.1188 L-ASPARAGINE 0.69 6267 133.0608 L-CYSTEIC ACID 0.70 72886 170.0113 L-CYSTEINE 0.74 5862 122.0269 L-Cystine 0.68 67678 241.0308 Leu Pro_R1 7.30 229.1542 Leu Pro_R2 7.13 229.1542 L-GLUTAMINE 0.71 5961 147.0762 L-HISTIDINE 0.68 6274 156.0767 L-Isoleucine 2.18 6306 132.1019 L-KYNURENINE 6.47 161166 209.0914 L-LEUCINE 2.50 857 132.1019 L-Leucine 13C6 2.50 138.1219 L-Leucine-D10 2.46 16213587 142.1645 L-LYSINE 0.62 5962 147.1126 L-METHIONINE 1.36 6137 150.0582 L-Phenylalanine 13C6 6.24 172.1062 L-PROLINE 0.83 145742 116.0708 L-SERINE 0.69 5951 106.0502 L-Tyrosine 13C6 3.30 188.1010 Methionine Sulfoxide 0.76 847 166.0531 METHYL BETA-D-GALACTOSIDE 1.01 94214 217.0680 N(PAI)-METHYL-L-HISTIDINE 0.69 64969 170.0919 N-ACETYL-HEXOSAMINE 0.81 244.0786 N-ACETYL-L-LEUCINE 7.54 70912 174.1123 N-ACETYLNEURAMINATE 0.79 439197 310.1125 N-ACETYLPUTRESCINE 1.09 122356 131.1179 N-ALPHA-ACETYL-L-LYSINE 1.23 92907 189.1229 N-BOC-L-Aspartic Acid 8.49 99718 134.0448 N-BOC-L-tert-Leucine 10.85 2734668 132.1019 N-BOC-L-Tryptophan_R1 11.43 205.0969 N-BOC-L-Tryptophan_R2 11.43 327.1307 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.69 440120 189.1596 N-METHYL-D-ASPARTIC ACID 0.74 22880 148.0603 ORNITHINE 0.62 6262 133.0971 Orthophosphate 0.72 1061 98.9846 Pantothenic Acid 6.61 6613 220.1175 PEG n5 7.05 62551 261.1303 Phenylalanine 6.24 6140 166.0858 Phenylalanine-HCOOH 6.24 120.0809 PHOSPHOCHOLINE 0.71 1014 184.0731 PUTRESCINE 0.59 1045 89.1079 Pyroglutamic Acid 1.75 7405 130.0499 Ribulose 5-Phosphate 0.71 439184 C00199 231.0275 S-(5'-ADENOSYL)-L-METHIONINE 0.80 34755 399.1438 SPERMINE 0.62 1103 203.2227 TAURINE 0.70 1123 126.0220 THREONINE/HOMOSERINE 0.72 120.0657 Tryptophan 7.63 6305 205.0969 Tryptophan-2,3,3-D3 7.63 208.1158 Tryptophan-2,3,3-D3-NH3 7.63 191.0893 Tryptophan-NH3 7.63 188.0703 METABOLITES_END #END