#METABOLOMICS WORKBENCH amitch_20180414_194139 DATATRACK_ID:1379 STUDY_ID:ST000956 ANALYSIS_ID:AN001568 PROJECT_ID:PR000657 VERSION 1 CREATED_ON April 19, 2018, 12:26 pm #PROJECT PR:PROJECT_TITLE Determine metabolomics signatures important for the ability of Streptococus PR:PROJECT_TITLE gallolyticus to promote colon cancer cell proliferation PR:PROJECT_SUMMARY "It is now known that intestinal microbiota influences the development of PR:PROJECT_SUMMARY colorectal cancer (CRC). This microbe-CRC connection suggests a potential PR:PROJECT_SUMMARY paradigm shift in the way CRC is detected, treated and managed. Knowledge of PR:PROJECT_SUMMARY specific microbial components involved in the development of CRC is critical to PR:PROJECT_SUMMARY moving this field forward. Among the bacterial species known to associate with PR:PROJECT_SUMMARY CRC, Streptococcus gallolyticus subsp. gallolyticus (Sg), previously known as S. PR:PROJECT_SUMMARY bovis biotype I, stands out as having a strong and well-documented clinical PR:PROJECT_SUMMARY association supported by numerous case reports and surveys over the past several PR:PROJECT_SUMMARY decades. We and others also found that Sg is present in a substantial percentage PR:PROJECT_SUMMARY of CRC patients (up to ~ 74%). We further demonstrated that Sg actively promotes PR:PROJECT_SUMMARY colon tumor growth. These exciting discoveries underscore the importance of Sg PR:PROJECT_SUMMARY in CRC with respect to both function and clinical relevance. Further PR:PROJECT_SUMMARY investigation into the molecular details of the Sg-CRC relationship should have PR:PROJECT_SUMMARY a high priority. Going forward, the key question is how Sg promotes colon tumor PR:PROJECT_SUMMARY development. Data from our lab led us to hypothesize that Sg produces certain PR:PROJECT_SUMMARY metabolites that contribute to its ability to promote cell proliferation. We PR:PROJECT_SUMMARY propose to identify the metabolites important for promoting colon cancer cell PR:PROJECT_SUMMARY proliferation. Our approach is based on two recent findings. We discovered that PR:PROJECT_SUMMARY there are variations among Sg strains in the ability to stimulate host cell PR:PROJECT_SUMMARY proliferation. We also observed that the ability of Sg to promote cell PR:PROJECT_SUMMARY proliferation is bacterial growth phase regulated. Thus by comparing the PR:PROJECT_SUMMARY metabolomics profiles of different Sg strains, and Sg strains from different PR:PROJECT_SUMMARY growth phase co-cultured with colon cancer cells, respectively, we will identify PR:PROJECT_SUMMARY metabolomics signatures that correlate with the ability of Sg to promote cell PR:PROJECT_SUMMARY proliferation. These metabolites will then be investigated in more detail in PR:PROJECT_SUMMARY future studies. In addition, DNA methylation pattern in cells treated with Sg, PR:PROJECT_SUMMARY negative control bacteria and media only will also be compared. " PR:INSTITUTE Texas A&M Health Scicence Center, Institute of Biosciences and Technology PR:DEPARTMENT Center for Infectious and Inflammatory Diseases PR:LAST_NAME Xu PR:FIRST_NAME Yi PR:ADDRESS 2121 W. Holcombe Blvd., Houston, TX 77030 PR:EMAIL yxu@ibt.tamhsc.edu PR:PHONE NA #STUDY ST:STUDY_TITLE Determine metabolomics signatures important for the ability of Streptococus ST:STUDY_TITLE gallolyticus to promote colon cancer cell proliferation ST:STUDY_SUMMARY HT29 cells were treated with Sg TX20005 stationary phase, Sg TX20005 exponential ST:STUDY_SUMMARY phase (negative control), and Sg TX20008 stationary phase (negative control), ST:STUDY_SUMMARY and media only (baseline control). The cells were washed and aliquoted. One ST:STUDY_SUMMARY aliquot was pelleted and stored at -80C for metabolomics analysis. DNA was also ST:STUDY_SUMMARY extracted from the other aliquot for DNA methylation studies. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Xu ST:FIRST_NAME Yi ST:ADDRESS 2121 W. Holcombe Blvd., Houston, TX 77030 ST:EMAIL yxu@ibt.tamhsc.edu ST:PHONE NA ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 40 ST:STUDY_COMMENTS SECIM pilot and feasibility, NIH U24 DK097209 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN HT29 cell line (colorectal cancer) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - HT29-1 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-2 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-3 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-4 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-5 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-6 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-7 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-8 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-9 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-10 Treatment:Control Label=No bacteria; Description=media only (baseline control) SUBJECT_SAMPLE_FACTORS - HT29-TX08-1 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-2 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-3 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-4 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-5 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-6 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-7 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-8 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-9 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX08-10 Treatment:Condition-1 Label=TX20008-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-1 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-2 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-3 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-4 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-5 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-6 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-7 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-8 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-9 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-S-10 Treatment:Condition-2 Label=TX20005-S; Description=stationary phase SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-1 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-2 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-3 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-4 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-5 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-6 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-7 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-8 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-9 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) SUBJECT_SAMPLE_FACTORS - HT29-TX05-E-10 Treatment:Condition-3 Label=TX20005-E; Description=exponential phase (negative control) #COLLECTION CO:COLLECTION_SUMMARY HT29 cells were treated with Sg TX20005 stationary phase, Sg TX20005 exponential CO:COLLECTION_SUMMARY phase (negative control), and Sg TX20008 stationary phase (negative control), CO:COLLECTION_SUMMARY and media only (baseline control). The cells were washed and aliquoted. One CO:COLLECTION_SUMMARY aliquot was pelleted and stored at -80C for metabolomics analysis. DNA was also CO:COLLECTION_SUMMARY extracted from the other aliquot for DNA methylation studies. CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY HT29 cells were co-cultured with S. streptococcus gallolyticus strains TX20008 TR:TREATMENT_SUMMARY (stationary phase), TX20005 (Stationary phase) and TX20005 (Exponential phase). TR:TREATMENT_SUMMARY Cell storage: After collection ells were stored at -80 C Cell growth TR:TREATMENT_SUMMARY container:10 cm plates Cell percent confluence:80% Cell media: F12/DMEM 1:1 + TR:TREATMENT_SUMMARY 10% FBS Cell harvesting: Trypisinization #SAMPLEPREP SP:SAMPLEPREP_SUMMARY No details provided. HT29 cells 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 350ul/min 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 ST000956_AN001568_Results.txt UNITS:peak height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples HT29-1 HT29-2 HT29-3 HT29-4 HT29-5 HT29-6 HT29-7 HT29-8 HT29-9 HT29-10 HT29-TX08-1 HT29-TX08-4 HT29-TX08-2 HT29-TX08-5 HT29-TX08-3 HT29-TX08-6 HT29-TX08-7 HT29-TX08-8 HT29-TX08-9 HT29-TX08-10 HT29-TX05-S-3 HT29-TX05-S-1 HT29-TX05-S-2 HT29-TX05-S-4 HT29-TX05-S-6 HT29-TX05-S-5 HT29-TX05-S-8 HT29-TX05-S-9 HT29-TX05-E-1 HT29-TX05-S-10 HT29-TX05-S-7 HT29-TX05-E-2 HT29-TX05-E-3 HT29-TX05-E-4 HT29-TX05-E-6 HT29-TX05-E-7 HT29-TX05-E-5 HT29-TX05-E-8 HT29-TX05-E-9 HT29-TX05-E-10 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-1 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-3 Treatment:Condition-2 Treatment:Condition-2 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 Treatment:Condition-3 (R)-MALATE 851631 167408 338413 186106 169486 679833 516554 545132 114488 326595 261687 150779 101328 171118 79853 125469 153357 543248 590008 449426 820085 1239402 313955 1071899 534838 994998 572417 885229 251027 1063298 952893 484745 316908 99984 238462 107651 228948 809546 761388 771542 2-hydroxyglutarate+Na 17669 4689 6039 10725 11895 15187 13660 16015 6307 6247 11303 13504 5505 13124 5388 9377 10440 20536 17440 11672 17765 21066 15874 21453 17910 24468 18784 20491 5887 20269 33522 13156 12301 7276 5520 10846 12723 21692 25482 21721 2-Hydroxyphenylalanine;L-TYROSINE 21800000 13400000 14200000 13100000 13500000 20500000 17800000 21000000 10500000 16600000 13500000 10600000 10500000 12600000 10900000 12900000 15800000 18000000 20200000 17200000 20900000 27700000 13900000 24700000 13000000 23800000 16900000 23000000 13500000 24400000 20900000 18400000 17000000 10400000 14100000 9779960 14400000 22900000 21100000 21600000 3'-CMP 15283 5926 22185 24756 20342 14974 27653 18122 33667 27746 38077 12148 33527 27463 29931 27443 43838 20594 19956 20353 23783 37813 104366 30052 80055 44203 109141 32344 35619 38573 112265 28451 30077 32758 50318 37543 41664 27335 25262 25852 3-UREIDOPROPIONATE 64757 38885 69837 100678 57879 80123 65753 49583 98740 108328 76609 25555 44157 41948 72422 54014 107087 36056 76400 42595 55270 106602 59787 95763 51515 93448 57231 71382 94437 76949 110182 61485 124535 67536 118203 58715 71576 77576 83930 75897 4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE 2626258 1228358 2140907 1861789 1739084 2646395 3195248 2386979 1164998 2522106 2038483 873441 1014326 1802273 1006578 1521243 2299701 2222704 2457833 1784864 4791316 6132144 2623327 5923486 3333178 5899307 3991052 5248066 1956554 5621744 6165570 1983251 2760889 917817 1836792 1036343 2004672 3064643 2677647 2831610 4-GUANIDINOBUTANOATE 1087870 482779 680589 961115 582556 1102181 1218080 870802 344907 839923 665919 539887 359584 528172 364377 610155 691585 1259667 1071146 557984 655365 909430 374699 888414 446275 1039088 616289 762440 559473 817944 1163316 719192 797141 411582 578455 285199 632388 1175200 1190259 1759097 5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline 164479 86901 172548 143394 132657 143744 180963 131666 97110 197841 209151 187843 154201 211639 193550 199192 280487 279869 321061 261051 513528 692713 327884 710348 423466 598955 436070 517645 253275 645978 588277 369098 308569 177727 275883 187408 240416 418752 485896 407927 5'-DEOXYADENOSINE 74918 69561 128169 196052 258286 74449 123588 77819 234046 164460 148533 44245 216048 197401 275258 342985 270549 45388 69410 67240 661020 232447 36904 393902 162417 793536 1836165 658877 191352 933113 130655 80614 175921 303199 198983 200776 170768 93304 78947 36691 5-HYDROXYINDOLEACETATE 281351 139106 186514 196327 194882 260281 236446 275753 130779 210070 213747 155842 126531 200559 182488 193825 263718 277535 300225 231102 376917 564746 530502 474802 506603 421820 683290 460920 210735 429743 872056 329426 225015 160889 246090 175258 232835 413717 341358 366374 5-HYDROXY-L-TRYPTOPHAN 9454 12574 14835 8203 9359 14802 16982 16194 8058 12721 9727 9709 7759 19222 7825 21349 21451 23598 15258 7847 18466 19378 13115 14051 13583 16698 15417 18170 9558 16747 21654 11042 19724 6847 11194 12583 13945 20664 21386 21981 5-Hydroxymethyl-2-furaldehyde 822378 543426 783956 812715 690678 723181 894670 697195 344689 822403 820674 737720 764994 740335 637471 786317 704961 337579 896016 960347 1037820 1167783 688436 1100605 802743 1066122 864581 962432 903995 1074115 869205 919423 879490 604959 1061244 623782 826575 911320 894152 891829 5-Hydroxy-N-formylkynurenine 154381 167053 162745 157668 167803 152533 175398 193710 148725 163724 175123 185885 175883 213093 201782 212307 172090 176399 171918 194421 169783 145740 164395 128084 163819 170757 164593 160548 182562 171780 186603 169388 168631 173927 239095 167647 178718 164868 127113 161741 5-OXO-L-PROLINE;Pyroglutamic Acid 12200000 5361435 8421379 5887920 4935046 11200000 9795299 10500000 3973565 8210058 6753349 4920069 3615237 5268393 4637810 5725785 8742128 8967249 9912147 7507657 8924984 10400000 5098418 10400000 5871159 10400000 6287313 8769243 6079485 10200000 10800000 6957632 7848897 3781509 5774096 3254979 7247053 10500000 10100000 10300000 6C-SUGAR ALCOHOL_R1 260212 136956 668038 614118 607962 254632 851881 219335 341748 820418 643856 99532 375973 514647 363351 491510 666536 173919 236761 190606 951742 1315208 702402 1238899 757573 1047840 967323 1088340 660486 1063705 1330865 150395 726636 316952 657378 323016 564511 180867 177612 156487 6C-SUGAR ALCOHOL_R2 38018 62670 99232 54057 116905 73833 53596 46314 71698 98511 71324 61818 60333 60719 70474 103913 83267 71486 50152 58443 41156 0 53819 45200 33428 66578 34309 45759 70337 42528 74647 62739 51689 99436 46250 71920 56685 84586 44614 34650 ALANINE/SARCOSINE 15400000 9187384 9727681 9819031 9957708 15300000 13000000 14300000 6347771 12100000 9749168 7202298 7315728 8959246 7932300 9350193 9895063 12000000 14400000 11200000 17400000 24500000 13100000 23400000 13300000 19100000 15500000 19500000 10100000 20800000 16800000 14100000 12800000 8146658 10800000 7624027 10300000 18600000 17800000 18100000 ALDO/KETO-HEXOSE 44400000 29800000 40800000 36000000 36000000 40600000 51200000 41000000 22600000 47500000 41200000 23500000 22500000 33300000 22700000 30300000 38100000 31600000 42200000 33500000 46000000 53600000 29300000 50800000 37100000 49500000 41800000 47000000 32900000 46700000 54800000 38300000 42400000 19700000 35600000 23400000 35800000 52900000 45300000 51800000 Allopurinol 7712835 5881156 3377419 3638152 4095789 6958589 4199983 9904809 2780966 3585361 7170961 7854235 7049147 6599387 4461801 5070514 6822068 10200000 12700000 11800000 22100000 30200000 16700000 26600000 20800000 23500000 27400000 22800000 7319525 27300000 29600000 18600000 6555515 5120838 9270868 3502485 4958562 26300000 22700000 16800000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid 62558 57282 58340 63820 111071 65420 114691 141238 88158 78841 55365 56282 101967 120417 72302 297591 68723 65399 67821 136063 284468 503259 137342 678022 198160 979367 222887 475183 54175 553684 309519 64583 59007 85926 68230 60088 94899 72795 65277 78651 Anthranilate 184296 72265 63070 72557 69136 64181 54382 74477 60659 83439 63816 78248 70831 56318 64797 83670 61021 73613 60565 80030 56714 75956 62439 74004 69302 59274 57876 65644 64587 68119 66970 57158 64632 73734 79385 65519 62413 80708 61424 58247 ASPARTATE 21500000 15000000 17600000 15700000 14400000 21500000 20700000 21700000 8954155 17200000 19000000 12100000 10300000 16400000 12300000 15800000 16800000 16800000 22100000 18300000 20600000 21700000 17400000 21000000 17300000 19200000 20100000 19800000 15200000 21500000 22200000 19300000 19300000 9569791 16200000 10100000 15400000 23100000 21600000 23500000 BOC-D-Phenylalanine 45400000 45500000 48100000 50500000 47100000 45500000 46800000 46800000 48200000 47200000 47700000 45100000 46900000 45100000 47700000 47300000 49200000 42900000 46400000 48100000 45900000 47900000 44900000 44900000 44300000 47300000 47300000 48500000 44900000 44400000 44100000 47600000 46500000 48000000 47000000 43900000 46800000 51100000 43700000 48700000 BOC-L-Tyrosine_R1 85400000 87000000 86200000 85300000 86500000 82300000 89900000 87400000 89400000 91700000 92100000 90300000 92500000 88400000 94100000 91700000 89900000 92300000 89800000 86900000 88000000 85600000 85600000 83800000 83800000 85900000 82100000 94400000 89600000 90700000 87500000 91600000 91100000 91900000 94000000 87200000 91100000 96000000 79900000 85900000 BOC-L-Tyrosine_R2 539075 468120 507390 525565 554819 523554 524509 501987 526882 498122 524570 565767 507195 551536 481692 503174 576095 506885 557653 511574 524819 487372 527251 589138 551336 502725 477617 539769 546093 556116 473911 573852 554283 532008 589728 521141 482238 525859 509326 484021 BUTYROBETAINE 1824303 780266 1390653 1050988 1074561 1897075 2144367 1613877 673419 1549490 1239700 512655 499863 1105994 585835 877941 1306930 1546492 1689004 1227603 2588032 3460249 1362295 3227336 1782621 3528065 2217431 2919524 1186267 3029186 3702800 1452700 1622765 409826 1141061 505604 1149306 2191522 1885616 2061313 Butyrylcarnitine 971845 393701 471084 341286 367933 1063060 721893 774862 206601 629867 341157 220518 109043 267360 115079 255282 284890 879430 723937 685643 791305 954704 253814 922815 422823 1153811 331292 813221 330025 926297 1114876 481024 463827 103161 280873 144862 349270 638018 564627 817259 Caffeine-D3 10200000 11200000 10100000 9813147 10400000 10500000 10900000 10000000 9817918 10200000 10200000 10400000 9917816 9834608 10600000 10500000 10400000 10700000 10300000 10800000 10000000 9348677 9935858 9201733 8915778 11000000 9896088 10300000 9783389 9178799 9069540 10500000 10300000 10100000 10300000 8885531 9559995 10100000 9241534 9431457 Choline 84500000 83900000 133000000 124000000 139000000 83300000 144000000 88800000 121000000 140000000 116000000 67100000 104000000 113000000 107000000 123000000 134000000 73500000 78500000 66600000 35300000 40200000 25200000 37600000 20800000 37500000 27800000 33100000 121000000 34900000 29400000 79900000 152000000 97400000 121000000 96900000 125000000 78500000 80000000 86300000 Citrate source fragment (+H and + NH3) 859107 670628 609708 650893 640228 810963 700234 824325 359720 771764 477994 337615 350535 212191 310993 411491 682138 540198 632706 475813 691758 915876 511070 929618 561642 842285 664968 679890 460864 611623 720463 489807 808251 310816 407382 276462 572506 718317 658551 732383 Citrate source fragment (+NH3)_R1 289668 250605 236797 221977 235977 338529 303703 314437 129984 303854 186835 130388 129236 86963 120854 161054 260827 215338 254833 187047 263640 333578 172230 311539 192360 343798 267642 280616 181668 269208 302865 201938 298528 116501 164790 109997 229109 257960 226981 287989 Citrate source fragment (+NH3)_R2 165693 128071 122570 129799 109731 159800 129656 159907 73010 153493 87966 62754 66016 44388 65269 81899 125765 100637 122575 93446 131293 175608 99548 176575 101756 159941 143996 137167 85727 114838 138553 102050 163536 60969 77368 52890 108236 136161 130762 138989 Citrate+Na;CITRATE 630932 522996 491766 455364 463188 646601 555565 630004 264587 603483 372674 247823 244329 168579 233201 319756 504763 408391 495101 370856 516329 691938 363574 662437 391524 654215 519880 533473 334157 474616 566405 383996 612972 220731 319014 212787 449911 506753 478576 566919 Citrate+NH3 991632 819707 783263 741085 792877 1167449 1048348 1046585 443472 999978 552451 395568 423126 295246 380754 573255 891665 728226 861183 604082 863260 1147484 553347 1022346 654175 1129291 899350 883838 565268 961713 937158 687148 995254 364962 564838 352390 752461 834180 784553 952349 CITRULLINE 442506 541478 450701 537222 448449 345817 377294 440439 421640 608054 362171 721218 653380 605036 1122047 1333387 534655 427522 419703 293196 988576 1139506 471357 1007454 461647 954798 683996 921615 476920 1060914 1493314 378384 586727 839871 602385 532480 588090 559820 850955 396725 CMP 3345120 2069197 2574301 2458946 2377180 3252019 3109340 3068337 1969073 2916622 2422452 1852365 1591743 1929977 1716228 1912074 2425022 2418224 2863248 2560066 1383208 1920758 980576 1596658 1061816 1714633 1384985 1472694 2010787 1611101 2043196 2330240 2356197 1551248 2320150 1723326 2114007 3170413 2676574 2998997 CREATINE 153000000 64900000 98400000 82200000 75200000 142000000 134000000 133000000 50500000 109000000 89500000 44800000 43000000 72900000 44600000 63200000 95500000 121000000 129000000 101000000 132000000 172000000 82700000 166000000 109000000 162000000 120000000 144000000 82200000 152000000 177000000 95700000 111000000 34000000 80500000 39400000 84600000 143000000 134000000 137000000 Creatine-D3 30500000 32100000 30300000 32000000 29900000 27800000 28300000 29800000 30900000 66900000 29500000 33700000 33100000 30200000 30900000 28900000 29300000 26000000 29800000 29500000 29800000 28200000 31100000 28500000 31400000 26700000 28900000 28100000 30700000 26500000 26100000 30700000 30200000 32100000 29300000 29100000 29700000 40200000 102000000 27900000 Cyclic-ADP Ribose 202994 107113 139798 126014 121315 221493 201794 179730 92122 199360 143270 77440 72661 110208 93983 101828 167498 206871 209367 146081 142903 212644 123220 196804 140233 203891 160538 175926 112797 166376 265991 153540 165392 52978 139039 55784 122405 219917 168044 259699 CYS-GLY 456461 304785 317485 231272 325126 790900 839458 522118 99768 365716 413370 198685 97529 394194 357784 408513 399585 702102 612787 573452 472788 633102 1039685 533478 841845 878994 2308160 815542 403865 731348 2879096 567498 413302 109413 490972 206961 320533 811357 401003 478160 CYTIDINE 365713 470181 187086 223148 188384 391300 226145 429926 136851 159568 127589 385451 148421 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712017 286446 284911 559997 491086 389505 1029673 910906 831675 Glutathione Disulfide 4896972 3670861 5405437 5663940 4757314 5739876 8010398 6598275 7547000 8834768 6945636 2716054 5875170 4274747 2722338 3822074 7148879 4461700 5854927 5441216 4934852 5084708 2489321 4596493 6827117 6690327 5771816 4622445 5778010 6260258 6559399 4572788 9473443 2516534 5291366 4052585 5201452 6863297 6479240 7460042 Glycerophosphocholine 187000000 75300000 60100000 44000000 33700000 177000000 104000000 172000000 16000000 66900000 63800000 56700000 16600000 43300000 16200000 30100000 59100000 158000000 177000000 143000000 81200000 108000000 51700000 100000000 62200000 97700000 75700000 86400000 48900000 93100000 113000000 136000000 57800000 9438711 52900000 13000000 51100000 205000000 172000000 195000000 GLYCINE 3006926 1866264 1744738 1864863 1674947 2981150 2203234 2978798 1059670 1845886 1602811 1643944 1191727 1655113 1651537 1858058 1816902 1483666 2788976 2249920 2520301 3151917 1549339 2981696 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1091604 1804042 431142 677082 424462 521616 350434 793649 595057 549818 533057 Hippuric Acid 372524 457034 359340 361144 387690 398613 401127 367183 358887 410773 432647 402334 353793 393985 428483 382570 381711 433607 392661 408390 348437 371197 366458 353404 339702 389088 363465 405197 379952 367219 322882 367095 410085 362599 445328 358989 354946 395866 322447 354521 HYPOTAURINE 446880 201932 215024 174530 187850 448977 323083 371341 65423 245680 194503 137195 65217 201769 118018 150694 158976 332005 404308 309923 356762 458290 194151 455590 249978 421556 285159 398394 181496 345446 359111 356221 261359 87449 164049 93222 197893 417433 442169 373969 ISOCITRIC ACID_R1 48846 23168 34079 38741 34816 56056 44800 47517 26524 46425 28364 25609 24326 28570 25968 24094 41184 36304 41015 32291 42837 53369 29189 47619 36894 60546 45193 38385 25683 46265 51616 25955 45227 17039 29289 17389 41213 44580 38127 50334 ISOCITRIC ACID_R2 25894 5847 13690 22208 16009 25084 21416 28627 9037 24838 17597 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102219 60702 130492 53877 114368 100431 126269 52875 89976 108783 148580 109891 119152 77895 71021 56369 62489 74031 416947 53344 298003 68215 408338 66388 111445 78753 478853 78484 134358 162472 149916 141384 122679 88673 102549 89828 N-BOC-L-Aspartic Acid_R1 4721062 4663593 4499343 4727638 4468611 4580793 4591912 4756030 4369221 4978976 4662453 4666079 4761282 4271687 4730700 4847028 4804374 4746486 4706830 4551095 4305427 4443447 4608127 4422956 4637424 4588575 4494013 4732621 4687432 4403894 4086087 4718821 5091881 4571926 4945302 4235568 4615511 5281473 4382328 4500602 N-BOC-L-Aspartic Acid_R2 96892 124409 114376 116941 112043 121952 129848 124823 95925 117759 115793 119524 107745 112768 118521 126958 107409 122723 117202 130817 111995 94404 124624 97074 97782 128716 103782 116474 113006 128606 107526 120784 123275 106008 133872 109436 105356 121647 100896 112890 N-BOC-L-tert-Leucine 4509510 4686631 4720881 4863169 4725956 4485373 4795111 4828106 4835374 4948078 5070132 4580523 4602462 4458280 4705774 5003160 4864178 4662280 4793167 4685974 5236763 4912005 4913273 4950484 4625360 4955904 4892869 4887732 4444104 4635116 4844719 4749035 4946959 4580540 4640248 4284720 4739625 5065136 4290600 4669971 N-BOC-L-Tryptophan_R1 25900000 26800000 28100000 26700000 28800000 29300000 29200000 27400000 26900000 27100000 27900000 26000000 25800000 28800000 26500000 28300000 27900000 25200000 26700000 26700000 25900000 26500000 27900000 27000000 26300000 29500000 28500000 28100000 28200000 27200000 28500000 28300000 27900000 28600000 26800000 28400000 29100000 29300000 25700000 26800000 N-BOC-L-Tryptophan_R2 1625102 1480078 1601971 1467394 1629501 1723420 1603333 1576852 1491329 1536115 1544769 1426716 1546156 1720665 1454184 1628950 1648485 1425125 1502448 1554525 1473459 1613519 1641404 1693337 1578406 1858135 1655192 1600336 1584011 1520981 1677786 1669492 1660009 1671583 1508248 1614045 1803445 1653764 1552945 1584591 N-Butylbenzenesulfonamide 483241 567461 643518 574318 598567 542198 755100 640615 569608 683818 622959 794146 650386 628183 538421 556927 627779 721880 550859 629000 537456 580583 527777 466933 582327 659323 590202 601566 656427 693964 721128 557714 673214 625122 685921 624288 570313 600316 576684 716696 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 482627 430122 466131 651202 528026 443065 555598 460123 589511 542630 565771 369769 636880 618657 892501 671274 615974 419765 407665 375090 455163 447941 1876546 384651 1411448 438730 1277158 354113 474785 501174 1220475 466296 585972 739109 609367 659633 531183 521140 543968 582693 NICOTINAMIDE MONONUCLEOTIDE 51966 74524 85864 96100 91635 62916 71433 73648 103014 67692 84470 75164 160922 111762 108325 123797 130367 42604 61877 51508 34611 57753 39232 43993 36693 43773 44113 46863 112813 42177 34126 82202 107597 142649 144312 112256 110941 91690 76010 54646 NICOTINAMIDE;NIACINAMIDE 10500000 7328857 5797680 5245033 4976725 9489901 6973533 9896861 5144590 6030475 6284931 7264337 5078850 5252541 5036651 6157564 6720417 10700000 12400000 9480503 8879135 11400000 5373480 9632007 5469617 10300000 6808164 8491861 6489211 9588210 7132722 10800000 7552603 4396024 6630407 4028585 6103529 15000000 13300000 15000000 N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine 120000000 73200000 98300000 84100000 82900000 124000000 123000000 116000000 60500000 112000000 91600000 49800000 54100000 76300000 54000000 74200000 96500000 85200000 103000000 86700000 123000000 145000000 84400000 142000000 105000000 137000000 110000000 130000000 82900000 140000000 151000000 99400000 114000000 47300000 82900000 52500000 84200000 132000000 127000000 127000000 ORNITHINE 314317 622884 873416 334939 344428 328181 1077665 532659 239597 403740 580189 801700 384084 416285 503871 417591 391347 294521 337824 319375 533104 289901 452142 346008 424092 306865 263511 270817 414620 418360 483996 537059 354638 653250 254395 355935 460060 392824 453549 358733 Orthophosphate 6721132 9033316 7116773 8356202 8191519 6945777 7231082 7294717 3312104 7679324 7371479 9301279 5602529 7389119 8421732 9510685 6668351 2211825 7473165 8569621 7299291 7152881 7279462 7282119 7131634 6476612 8182882 7162278 8724090 7663281 7645303 8354432 7809344 8365717 9098898 8270884 7312460 7159304 8192257 5971850 Pantothenic Acid 6890850 3279601 3484603 2834514 3042837 7440955 5529261 6603111 1968386 4148595 3728850 2355337 1654686 2992861 1848783 2603426 4086934 6346163 6894510 4996073 3221333 3947151 1991979 3674135 2300030 3935944 2945531 3755301 3198411 3749173 4496694 5143103 4233651 1307531 3337206 1605276 3221299 7719647 6357482 7235934 PEG n5 4191547 6433139 3206478 4108208 6695919 3205824 4556081 5347693 3829642 4688731 3663337 4952089 5358169 4579362 7530593 6735364 5956157 6576196 5330995 2539040 3106159 2601559 3477004 2850578 2191078 1946452 1640393 2036954 7175585 2557736 3389959 3719219 6653070 4777557 4410297 3678034 5996662 4960685 3378068 4132921 Phenylalanine 62600000 37400000 41000000 39100000 39100000 58900000 53600000 64400000 31000000 48100000 38900000 31900000 31300000 37300000 30600000 36200000 46900000 56000000 60900000 49600000 57100000 79500000 41500000 68800000 39600000 65000000 49200000 62800000 41100000 67900000 63700000 54700000 50200000 29500000 41000000 29000000 43600000 69300000 65900000 68400000 Phe-Phe 53919 28517 64834 54748 51599 71614 84768 77760 53817 69962 74722 37989 53112 56993 54954 55207 76938 79607 64318 57110 78058 123195 214674 114770 215849 139710 403806 108605 45752 80973 404119 73133 56905 31971 55753 26309 58423 94491 65089 77626 PHOSPHOCHOLINE 216000000 108000000 140000000 130000000 121000000 191000000 185000000 189000000 75600000 157000000 135000000 81500000 76400000 113000000 79600000 112000000 137000000 169000000 189000000 151000000 275000000 338000000 194000000 334000000 245000000 298000000 262000000 292000000 117000000 296000000 325000000 136000000 157000000 63500000 136000000 73900000 123000000 189000000 181000000 190000000 Proprionylcarnitine 155465 83734 112155 102844 110412 171134 174403 138705 59202 142828 93946 75287 43603 88785 44581 65725 105802 129774 183715 122231 196467 214167 119547 210485 129007 216133 160616 190054 84797 181628 297235 128322 111276 38060 98421 48869 91155 168199 146286 164643 PUTRESCINE 5200189 3417906 2835328 2921540 2482078 4242364 3037722 4485080 1988923 2971969 2813757 4053392 2391292 2326422 2147511 2438207 2979889 4402823 5832704 4490792 11200000 13700000 9009326 13100000 9769071 10600000 10100000 11000000 2848462 10900000 10700000 6594374 3377022 2395138 3013712 2140813 3177032 7992250 7992032 7884155 PYRIDOXAL 570540 329284 349219 380010 326808 776964 668355 591521 257184 478136 481083 299176 287479 369483 306742 382611 445555 802674 663558 559735 591697 772979 419260 634019 470365 911016 657212 742539 449938 895623 1036000 562321 557287 209685 511977 258457 363865 834092 606949 726886 PYRIDOXAMINE 1163254 1090347 1303274 1593071 1514805 1217356 1419978 1335771 1147638 1463322 1580982 1155523 1495735 1580297 1780178 1835362 1764373 964749 1307195 1179099 1995970 2293048 2792014 2011158 2410355 1792814 2741792 2051910 1515907 2094907 2919831 1502322 1716380 1711179 1767287 1493400 1694511 1544217 1396519 1445167 PYRIDOXINE 757881 314951 379675 370980 323918 817573 560978 717447 219644 503019 326245 190037 228324 310325 245636 326786 562389 492999 575361 427336 382920 555768 188346 535936 217077 492516 262211 412523 346422 456338 358051 436592 404983 180059 408818 195957 429103 695642 624980 657913 QUINATE 198941 183286 160360 178377 148034 235697 189096 342289 195514 263931 221681 166397 202543 158390 134611 182435 225710 98275 238643 233571 332866 334109 195018 314209 281989 284155 279224 251460 225044 448850 254784 212014 280782 154054 201795 150419 201829 298978 320467 287888 RIBOFLAVIN_R1 57171 54707 89379 101085 97139 69885 107040 81084 96741 110022 91182 48867 87880 92122 106060 99311 119885 56326 74988 63564 35348 47906 21039 33234 21873 35661 27248 38641 114883 35138 30669 65421 132944 123720 138269 129483 107936 74069 61417 71139 RIBOFLAVIN_R2 44059 5809 38369 101085 0 29081 0 0 69647 14883 5922 15104 54389 18095 43674 39746 6932 0 0 63564 6141 33249 15268 27000 15021 4947 6126 18812 6581 28307 16003 28919 0 59322 0 18214 13882 0 61417 5080 Ribulose 5-Phosphate 376085 244379 496429 827570 732285 272151 605261 302757 758697 726461 1518023 341931 1319490 1282081 783224 807625 1474272 446103 461271 444608 456973 563475 439645 458017 475887 458582 517729 503892 1302901 404995 374206 517452 1450812 1207698 1771254 834720 794715 481966 553792 434788 S-CARBOXYMETHYL-L-CYSTEINE 55882 29830 33294 37010 36096 58829 31605 71781 22813 34636 34489 29723 22756 38181 30192 28111 61392 58826 66242 58151 67122 109378 70013 75340 138331 130756 145283 93729 51249 81088 137482 84801 63639 32564 57813 60677 62735 163246 216608 168272 SEROTONIN-NH3 21248 8255 26538 21547 15087 24882 20988 19051 17927 25096 28866 6565 16005 19686 17337 19175 31800 17048 20581 8313 65488 68053 30480 71367 33198 67991 39074 62794 19935 46477 50518 9271 26275 14633 26887 12307 22214 19310 17395 14687 Source Fragment TRP 72679 43296 42677 35641 44349 78148 56954 62980 41523 49306 48966 44514 36320 45578 42378 35193 50335 64310 65420 59251 47283 56361 47066 52785 40163 51708 44613 58073 42328 56486 74253 72850 52471 33887 41756 31443 45323 79615 65203 71086 SPERMIDINE 69200000 69000000 77900000 80100000 83600000 73400000 83400000 83100000 75100000 85400000 77900000 72100000 87600000 79400000 79700000 81400000 84500000 71500000 76900000 58600000 73500000 78200000 63200000 69800000 58600000 63300000 70200000 70000000 78900000 76600000 73600000 68400000 84900000 83100000 85800000 71900000 80100000 75400000 65600000 74400000 SPERMINE 2587174 2262596 2231241 1963035 2253602 3271528 2596221 3713979 2616704 2795457 2432073 2758001 2060476 1731612 1926523 1602213 2376463 4581391 3324679 2951423 2965220 594185 2840394 3069300 2465562 3360682 3317780 3282096 2137142 2871888 3310638 2953680 2483367 1881674 2377889 1545771 2213896 4054824 3031429 3983588 TAURINE 5477829 2649241 3150062 2566761 2493196 5223577 4248971 4771118 1548734 3347162 2938208 1897309 1168071 2443999 1422138 2198004 2577388 4734770 4617069 3736959 5406165 5981623 3392856 6428681 4231591 6417828 4333792 5943787 2733064 6069011 6080689 3714796 3520846 1014142 2539108 1309056 2541609 4973093 4586858 4786690 THREONINE/HOMOSERINE 48800000 27900000 27700000 28300000 27000000 43100000 36000000 42700000 17500000 32300000 29700000 21200000 19700000 27100000 21100000 27400000 31700000 31800000 40700000 34100000 39500000 51400000 23800000 48300000 25700000 41500000 27900000 39500000 28500000 43400000 30900000 40000000 32800000 19200000 29900000 19900000 26600000 50800000 50500000 47300000 TRANS-CINNAMATE 500639 571933 551427 507128 598228 555935 769836 545048 534026 755518 620020 770140 609383 589403 648984 673604 640090 772162 579475 551947 563569 506979 538459 464201 572645 675761 516493 584067 628169 742906 730596 558538 711632 598110 743509 576307 534739 600032 493639 660034 Tryptophan 15400000 9177045 9170251 8690320 9054823 15400000 12100000 14300000 6764873 10900000 9973393 8233573 6811166 9279621 8466646 8799470 11200000 14400000 15800000 11900000 10600000 12900000 9413456 12600000 9213753 11700000 11500000 10900000 9241702 12300000 14900000 14400000 11500000 6275786 10900000 6746954 9794637 19800000 16800000 18900000 Tryptophan-2,3,3-D3 40900000 42500000 40600000 40600000 42700000 40600000 42900000 40800000 40200000 42100000 39500000 42900000 37800000 41500000 43300000 40900000 41100000 38700000 44300000 41200000 43600000 38400000 41000000 40300000 39800000 40500000 41800000 40500000 42400000 39900000 39900000 43800000 41100000 39300000 44700000 39300000 40900000 46100000 41600000 40500000 URACIL;Uracil 674148 513257 1175340 1498108 1293562 700902 1273814 980441 1547374 1375349 1590977 544526 1667379 1514248 1867491 1643862 2128056 568958 739561 587268 343804 501374 346355 387394 281969 267627 335615 373028 1836361 398138 394407 991996 2396730 2135242 2265579 1859363 1836190 1209130 1223390 916270 URIDINE 429350 689463 316275 469640 539675 440521 334889 598978 369576 324015 384281 541888 584064 470323 542367 586647 402747 365918 535143 507410 991966 1735435 871219 1312672 727587 1203777 1105523 1221269 450213 1208674 1042707 723508 327306 650848 532956 416758 340700 1018482 752951 589010 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum (R)-MALATE 1.06 92824 157.0110 2-hydroxyglutarate+Na 1.49 171.0262 2-Hydroxyphenylalanine;L-TYROSINE 3.33 182.0810 3'-CMP 1.62 6131 324.0584 3-UREIDOPROPIONATE 1.33 111 133.0600 4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE 0.77 119611964956 104.0710 4-GUANIDINOBUTANOATE 1.55 500 146.0922 5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline 0.72 1375810 132.0654 5'-DEOXYADENOSINE 6.05 439182 252.1087 5-HYDROXYINDOLEACETATE 7.29 1826 192.0688 5-HYDROXY-L-TRYPTOPHAN 6.74 144 221.0918 5-Hydroxymethyl-2-furaldehyde 0.69 237332 127.0390 5-Hydroxy-N-formylkynurenine 11.14 440744 253.0814 5-OXO-L-PROLINE;Pyroglutamic Acid 1.75 74057405 130.0499 6C-SUGAR ALCOHOL_R1 0.79 205.0728 6C-SUGAR ALCOHOL_R2 0.70 205.0679 ALANINE/SARCOSINE 0.70 90.0554 ALDO/KETO-HEXOSE 0.69 203.0523 Allopurinol 6.09 2094 137.0457 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid 0.84 162.0761 Anthranilate 8.62 227 120.0445 ASPARTATE 0.69 5960 134.0448 BOC-D-Phenylalanine 11.42 637610 166.0861 BOC-L-Tyrosine_R1 10.00 182.0810 BOC-L-Tyrosine_R2 10.00 304.1149 BUTYROBETAINE 1.25 725 C01181 146.1174 Butyrylcarnitine 7.51 213144 232.1540 Caffeine-D3 7.88 13001298 198.1062 Choline 0.83 305 104.1073 Citrate source fragment (+H and + NH3) 1.84 129.0188 Citrate source fragment (+NH3)_R1 1.85 175.0235 Citrate source fragment (+NH3)_R2 1.85 157.0132 Citrate+Na;CITRATE 1.85 215.0158 Citrate+NH3 1.85 210.0605 CITRULLINE 0.75 9750 176.1028 CMP 1.00 6131 324.0585 CREATINE 0.88 586 132.0767 Creatine-D3 0.88 135.0956 Cyclic-ADP Ribose 3.17 123847 542.0678 CYS-GLY 0.90 439498 179.0482 CYTIDINE 1.51 6175 244.0924 CYTIDINE 5'-DIPHOSPHOCHOLINE 0.86 13804 489.1140 CYTOSINE_R1 0.84 597 112.0508 CYTOSINE_R2 0.98 597 112.0508 D-(+)-RAFFINOSE 1.14 439242 527.1576 DIETHANOLAMINE 0.85 8113 106.0865 DIHYDROXYACETONE PHOSPHATE 0.65 668 171.0056 DL-5-HYDROXYLYSINE 0.62 1029 163.1075 D-Ribose;ALDOPENTOSE 0.74 1097565707 173.0420 D-SACCHARIC ACID 0.88 33037 233.0243 ETHANOLAMINE PHOSPHATE;2-AMINOETHYL DIHYDROGEN PHOSPHATE 0.66 10151015 142.0261 Formyl-5-hydroxykynurenamine 11.14 440743 209.0916 Formylkynurenine 10.67 910 237.0866 GLUCOSE/FRUCTOSE-PHOSPHATE 0.68 283.0185 Glutathione Disulfide 3.86 65359 307.0827 Glycerophosphocholine 0.75 71920 258.1096 GLYCINE 0.66 750 76.0399 Glycyl-L-leucine_R1 6.80 92843 189.1230 Glycyl-L-leucine_R2 6.50 92843 189.1230 HEXOSE-DISACCHARIDE;Lactose+Na 0.77 365.1048 Hippuric Acid 7.89 464 180.0701 HYPOTAURINE 0.70 107812 110.0273 ISOCITRIC ACID_R1 1.12 1198 215.0158 ISOCITRIC ACID_R2 1.10 1198 193.0357 Isocytosine 1.51 66950 112.0508 Isovalerylcarnitine;Valerylcarnitine 7.99 246.1696 L-ARGININE 0.68 6322 175.1187 L-ASPARAGINE 0.70 6267 133.0608 L-CYSTATHIONINE 0.87 439258 223.0744 L-CYSTEINE 0.70 5862 122.0272 L-Cystine 0.71 67678 241.0308 Leu Pro_R1 7.31 229.1542 Leu Pro_R2 7.16 229.1542 L-GLUTAMINE 0.71 5961 147.0762 L-HISTIDINE 0.68 6274 156.0766 L-Isoleucine 2.20 6306 132.1019 L-KYNURENINE 6.49 161166 209.0918 L-LEUCINE 2.51 857 132.1019 L-Leucine 13C6 2.52 138.1220 L-Leucine-D10 2.48 16213587 142.1646 L-LYSINE_R1 0.62 5962 147.1126 L-LYSINE_R2 0.76 5962 147.1176 L-METHIONINE 1.37 6137 150.0582 L-Phenylalanine 13C6 6.27 172.1061 L-PROLINE 0.87 145742 116.0708 L-SERINE 0.69 5951 106.0502 L-Tyrosine 13C6 3.32 188.1009 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE;BETAINE 1.03 118.0864 LysoPC (16:1) 12.70 24779461 494.3232 Methionine Sulfoxide 0.75 847 166.0531 METHYL BETA-D-GALACTOSIDE 1.03 94214 217.0681 N(PAI)-METHYL-L-HISTIDINE 0.70 64969 170.0922 N-Acetyl-Arginine 1.54 67427 217.1292 N-ACETYL-DL-GLUTAMIC ACID 2.13 185 190.0708 N-ACETYL-HEXOSAMINE 0.79 244.0786 N-ACETYL-L-ALANINE;3-AMINO-5-HYDROXYBENZOIC ACID 2.19 154.0473 N-ACETYL-L-ASPARTIC ACID_R1 1.42 65065 176.0551 N-ACETYL-L-ASPARTIC ACID_R2 1.53 65065 176.0551 N-ACETYLNEURAMINATE 0.79 439197 310.1125 N-ACETYLPUTRESCINE 1.08 122356 131.1178 N-ALPHA-ACETYL-L-LYSINE 1.24 92907 189.1229 N-BOC-L-Aspartic Acid_R1 8.50 134.0447 N-BOC-L-Aspartic Acid_R2 8.51 256.0785 N-BOC-L-tert-Leucine 10.88 2734668 132.1018 N-BOC-L-Tryptophan_R1 11.45 205.0969 N-BOC-L-Tryptophan_R2 11.45 327.1307 N-Butylbenzenesulfonamide 11.88 19241 214.0892 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.70 440120 189.1597 NICOTINAMIDE MONONUCLEOTIDE 1.05 14180 335.0631 NICOTINAMIDE;NIACINAMIDE 1.55 936 123.0555 N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine 0.74 228809947833032 148.0603 ORNITHINE 0.61 6262 133.0970 Orthophosphate 0.72 1061 98.9846 Pantothenic Acid 6.63 6613 220.1176 PEG n5 7.07 62551 261.1305 Phenylalanine 6.27 6140 166.0861 Phe-Phe 8.90 65104 313.1537 PHOSPHOCHOLINE 0.72 1014 184.0729 Proprionylcarnitine 6.75 107738 218.1385 PUTRESCINE 0.56 1045 89.1079 PYRIDOXAL 1.81 1050 168.0649 PYRIDOXAMINE 0.63 1052 191.0764 PYRIDOXINE 2.85 1054 170.0805 QUINATE 0.89 6508 215.0483 RIBOFLAVIN_R1 7.98 493570 377.1448 RIBOFLAVIN_R2 7.97 493570 377.1421 Ribulose 5-Phosphate 0.70 439184 C00199 231.0261 S-CARBOXYMETHYL-L-CYSTEINE 0.75 193653 180.0325 SEROTONIN-NH3 6.77 5202 160.0755 Source Fragment TRP 7.67 118.0653 SPERMIDINE 0.56 1102 146.1650 SPERMINE 0.69 1103 203.2228 TAURINE 0.69 1123 126.0220 THREONINE/HOMOSERINE 0.71 120.0656 TRANS-CINNAMATE 9.76 444539 149.0595 Tryptophan 7.64 6305 205.0970 Tryptophan-2,3,3-D3 7.64 208.1159 URACIL;Uracil 1.31 1174 113.0348 URIDINE 2.73 6029 267.0583 METABOLITES_END #END