#METABOLOMICS WORKBENCH amitch_20180111_102002 DATATRACK_ID:1294 STUDY_ID:ST000919 ANALYSIS_ID:AN001506 PROJECT_ID:PR000635 VERSION 1 CREATED_ON January 18, 2018, 11:11 pm #PROJECT PR:PROJECT_TITLE Investigating Eicosanoids Implications on the Blood Pressure Response to PR:PROJECT_TITLE Thiazide Diuretics PR:PROJECT_TYPE Blood pressure response to hydrochlorthiazide PR:PROJECT_SUMMARY Identify eicosanoids significantly associated with the blood pressure response PR:PROJECT_SUMMARY to hydrochlorothiazide PR:INSTITUTE University of Florida PR:DEPARTMENT Pharmacotherapy and Translational Research PR:LAST_NAME Shahin PR:FIRST_NAME Mohamed PR:ADDRESS 1600 SW Archer RD, Medical Science Building, Rm#PG-31 PR:EMAIL mhossam@cop.ufl.edu PR:PHONE 352-273-6405 #STUDY ST:STUDY_TITLE Investigating Eicosanoids Implications on the Blood Pressure Response to ST:STUDY_TITLE Thiazide Diuretics ST:STUDY_TYPE Blood pressure response to hydrochlorthiazide ST:STUDY_SUMMARY Identify eicosanoids significantly associated with the blood pressure response ST:STUDY_SUMMARY to hydrochlorothiazide ST:INSTITUTE University of Florida ST:DEPARTMENT Pharmacotherapy and Translational Research ST:LAST_NAME Shahin ST:FIRST_NAME Mohamed ST:ADDRESS 1600 SW Archer RD, Medical Science Building, Rm#PG-31 ST:EMAIL mhossam@cop.ufl.edu ST:PHONE 352-273-6405 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 140 ST:STUDY_COMMENTS 140 (70 subjects per group) #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS EIC83 PE0109 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC42 PE0133 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC71 PE0160 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC79 PE0248 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC22 PE0327 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC63 PE0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC61 PE0501 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC39 PE0511 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC131 PF0001 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC62 PF0026 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC17 PF0034 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC90 PF0043 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC54 PF0064 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC122 PF0082 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC30 PF0087 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC132 PF0120 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC105 PF0123 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC76 PF0125 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC32 PF0137 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC46 PF0176 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC48 PF0178 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC125 PF0226 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC130 PF0227 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC29 PF0244 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC66 PF0265 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC72 PF0280 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC74 PF0292 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC21 PF0307 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC5 PF0310 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC28 PF0313 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC57 PF0323 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC33 PF0334 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC94 PF0336 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC18 PF0379 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC9 PF0380 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC36 PF0400 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC140 PF0427 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC107 PF0454 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC92 PF0456 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC70 PF0457 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC31 PF0459 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC69 PF0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC115 PF0490 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC81 PF0513 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC73 PF0520 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC75 PF0533 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC95 PF0573 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC126 PF0574 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC78 PF0576 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC135 PF0585 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC108 PF0597 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC52 PF0617 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC37 PF0623 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC59 PR0006 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC27 PR0019 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC3 PR0030 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC65 PR0046 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC38 PR0050 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC113 PR0051 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC50 PR0055 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC25 PR0059 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC117 PR0060 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC114 PR0061 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC96 PR0067 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC133 PR0068 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC67 PR0075 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC121 PR0078 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC41 PR0079 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC134 PR0080 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC110 PR0081 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC12 PR0086 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC111 PR0092 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC6 PR0106 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC8 PR0113 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC44 PR0114 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC99 PR0119 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC102 PR0122 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC120 PR0129 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC13 PR0146 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC116 PR0159 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC128 PR0163 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC139 PR0169 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC60 PR0171 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC127 PR0175 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC19 PR0183 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC104 PR0184 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC88 PR0187 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC53 PR0198 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC97 PR0202 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC80 PR0206 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC10 PR0230 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC82 PR0232 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC26 PR0240 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC4 PR0242 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC23 PR0262 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC55 PR0281 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC24 PR0288 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC51 PR0293 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC7 PR0294 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC40 PR0307 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC20 PR0310 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC112 PR0313 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC85 PR0319 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC93 PR0326 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC123 PR0339 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC43 PR0346 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC103 PR0369 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC64 PR0401 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC98 PR0433 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC77 PR0443 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC47 PR0452 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC129 PR0457 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC35 PR0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC136 PR0480 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC137 PR0490 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC11 PR0496 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC106 PR0502 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC2 PR0504 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC16 PR0510 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC89 PR0542 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC56 PR0559 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC34 PR0560 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC109 PR0566 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC15 PR0572 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC14 PR0575 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC68 PR0583 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC87 PR0585 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC119 PR0592 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC84 PR0599 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC45 PR0601 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC124 PR0625 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC100 PR0654 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC101 PR0674 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC58 PR0675 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC1 PR0682 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC91 PR0686 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC49 PR0698 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC86 PR0700 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC118 PR0703 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC138 PR0704 Response:NR | Gender:Male #COLLECTION CO:COLLECTION_SUMMARY Fasting plasma samples were collected at baseline (before hydrochlorothiazide) CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY No treatment was given to any of the patients at the time of sample collection. TR:TREATMENT_SUMMARY Samples were collected before hydrochlorothiazide treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None (See files) SP:SAMPLEPREP_PROTOCOL_FILENAME Appendix_A_-_Internal_Standard_Prep_GLCMS.pdf;GMetabolomics_LCMS_Protocol_092117.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 ST000919_AN001506_Results.txt UNITS:Peak Height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples PR0682 PR0504 PR0030 PR0242 PF0310 PR0106 PR0294 PR0113 PF0380 PR0230 PR0496 PR0086 PR0146 PR0575 PR0572 PR0510 PF0034 PF0379 PR0183 PR0310 PE0327 PR0262 PR0288 PR0059 PR0240 PR0019 PF0313 PF0244 PF0087 PF0459 PF0137 PF0334 PR0560 PR0475 PF0400 PF0623 PR0050 PE0511 PR0307 PR0079 PE0133 PR0346 PR0114 PR0601 PF0176 PR0452 PF0178 PR0698 PR0055 PR0293 PF0617 PR0198 PF0064 PR0281 PR0559 PF0323 PR0675 PR0006 PR0171 PE0501 PF0026 PE0475 PR0401 PR0046 PF0265 PR0075 PR0583 PF0475 PF0457 PE0160 PF0280 PF0520 PF0292 PF0533 PF0125 PR0443 PF0576 PE0248 PR0206 PF0513 PR0232 PE0109 PR0599 PR0319 PR0700 PR0585 PR0187 PR0542 PF0043 PR0686 PF0456 PR0326 PF0336 PF0573 PR0067 PR0202 PR0433 PR0119 PR0654 PR0674 PR0122 PR0369 PR0184 PF0123 PR0502 PF0454 PF0597 PR0566 PR0081 PR0092 PR0313 PR0051 PR0061 PF0490 PR0159 PR0060 PR0703 PR0592 PR0129 PR0078 PF0082 PR0339 PR0625 PF0226 PF0574 PR0175 PR0163 PR0457 PF0227 PF0001 PF0120 PR0068 PR0080 PF0585 PR0480 PR0490 PR0704 PR0169 PF0427 Factors Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female 2,6-Dimethylheptanoyl Carnitine_R1 3090518 1067123 870359 763803 820444 740808 1202465 711242 923152 2531252 8523178 717953 1135471 538742 1413585 791021 630305 1125446 1027904 738320 1285207 662961 855686 579032 1082271 784855 512659 12300000 7830376 927766 3192620 465045 1213176 673675 536150 636987 295642 358832 1010201 1136998 868943 635420 781111 924664 1859905 671603 1068401 519268 281771 478374 1083258 469140 1410485 304989 745748 359617 640018 979188 411808 4122851 10500000 922593 995471 675735 1539598 636152 1519495 668971 933210 571556 1015846 949660 1010002 634376 281309 557337 707582 15100000 1104629 4282675 1278614 1335828 896178 713717 310908 13000000 13000000 583039 1194360 987960 849381 881001 5732668 1546509 820682 988322 11200000 973902 683709 727660 838956 12700000 10500000 354174 544971 532395 406901 674218 968417 474934 3013850 865004 3690197 463369 576631 229249 2020212 617269 812279 824158 535498 645788 351760 1143618 357252 439362 15200000 315011 410093 2213696 521510 978118 249886 396964 999922 718463 664310 529951 723947 2,6-Dimethylheptanoyl Carnitine_R2 1166829 13000000 5787747 5673415 13000000 3320883 5403816 7465518 6340172 7124979 9579853 4452309 10700000 6709801 8021718 3801626 1731143 3519727 4148453 10900000 7148055 3858278 2496599 4334213 6349249 8016719 5640975 14300000 10300000 5547298 5742084 4833079 12800000 4134024 3030369 3967208 2458349 3094119 7023227 4766934 2330350 4804559 4993541 10400000 6408078 3643618 5372004 4013059 2471973 2263634 2203469 2254630 9903220 1359777 6624126 2401622 7110105 8517187 3114784 1916518 12600000 9884854 9395639 8242037 2091258 3507697 16900000 3504525 5287721 8632004 5496126 2906934 1431441 6848327 1697070 7718075 8415987 18000000 3860895 5218007 2462663 11200000 5466144 2794416 1648960 15900000 15300000 7488330 4520140 14800000 8377997 8505651 8496538 5582263 7771762 9890697 14200000 5710982 4178090 4558145 5638389 14100000 12700000 2079251 3484229 4774895 4395229 6475776 9459232 5868604 4075734 8661722 5146609 6461871 4708343 2237822 3795216 4776396 4142263 3231565 6444065 3289290 4264400 4784343 5537664 2266800 16800000 3106234 5217742 3926348 4846816 7664002 1211291 3838640 4983526 7633293 5301403 6421136 8165016 2-AMINO-2-METHYLPROPANOATE 13000000 12300000 8364628 6102036 14400000 7816968 16700000 9325314 6679241 11500000 6372193 13500000 12000000 7866597 7716824 15800000 13500000 9088857 7916214 10900000 2909974 13600000 9616883 9882909 14200000 16600000 19900000 12400000 13700000 12300000 8339777 11600000 17500000 19100000 6944773 5700262 11600000 32800000 15300000 8097366 8223182 10400000 9720505 27300000 17600000 6684384 14800000 6825762 11400000 17700000 23600000 5253038 6325019 11600000 7189260 8542680 11600000 17800000 5533444 20600000 10400000 26200000 14300000 8982471 6979814 10500000 18700000 8647697 10500000 12200000 23300000 21900000 5095516 7284072 7422473 9938582 10600000 4953578 8231246 16500000 18700000 24800000 8962602 25600000 10400000 20500000 17600000 22800000 8676098 6642783 29300000 9064980 10400000 19200000 19000000 11000000 22500000 12000000 20000000 8128945 4889268 6686448 6437810 10100000 15300000 15700000 7590257 13500000 12800000 7925924 26000000 14700000 17100000 17400000 12500000 7668823 7487959 19400000 15300000 5769079 5983444 10300000 20900000 12500000 5622803 5827773 9408662 8652183 10600000 6702868 6035262 5611614 7552404 10000000 3549621 7554608 10600000 19300000 8881711 2-Hydroxyphenylalanine 2010000000 2510000000 2580000000 2240000000 2350000000 1550000000 2150000000 2410000000 2140000000 1510000000 2120000000 3220000000 2610000000 3510000000 2400000000 2950000000 2760000000 2150000000 2040000000 3020000000 2150000000 3050000000 2170000000 2420000000 2450000000 3010000000 3340000000 2380000000 2250000000 2610000000 2920000000 3280000000 2580000000 3210000000 2310000000 2220000000 2020000000 2130000000 2270000000 2550000000 2530000000 4500000000 2410000000 2010000000 2450000000 2330000000 2170000000 2530000000 3000000000 2780000000 2760000000 2600000000 2790000000 1080000000 1580000000 3340000000 2600000000 2160000000 2150000000 1990000000 3480000000 2580000000 2420000000 2300000000 1770000000 3600000000 2590000000 1960000000 2950000000 2400000000 2700000000 2440000000 1770000000 2900000000 2160000000 2370000000 2320000000 2200000000 2800000000 2310000000 1920000000 2250000000 2550000000 2630000000 2400000000 2100000000 3670000000 2630000000 2220000000 2150000000 2600000000 2370000000 2910000000 1910000000 3250000000 2600000000 2220000000 2450000000 2380000000 2320000000 1750000000 3030000000 2750000000 2100000000 2420000000 1980000000 2420000000 2710000000 2540000000 2580000000 2320000000 1890000000 2840000000 2650000000 1930000000 2080000000 1850000000 3080000000 1670000000 2110000000 1840000000 2480000000 1950000000 2420000000 1640000000 3030000000 2880000000 1390000000 3360000000 2710000000 2220000000 1770000000 1040000000 1460000000 1080000000 2200000000 2040000000 2020000000 2300000000 3-(Hydroxyphenyl) Propionic Acid 329748 273642 174929 247978 192580 190596 223593 201110 233153 288603 263586 202823 261128 226851 200748 421329 312598 377530 252371 203419 224192 197377 120721 240671 438639 182193 245112 173730 194238 205214 98152 234016 295141 312346 306531 173684 185292 175238 357377 228621 152180 212188 215967 350648 252239 200295 246977 352415 300114 259222 222706 187110 436940 119565 218092 162439 142433 277714 203262 232033 266032 243953 340726 106232 117667 364674 390246 132816 220267 207751 383434 291457 204514 75188 457287 210005 242809 387693 118374 166506 361933 249382 260952 242671 227202 416404 132074 220199 401718 287239 328263 272223 97437 446599 303191 202471 284093 68860 262812 213857 296191 201410 183072 208249 187043 329664 114381 261063 265985 437948 210088 189411 546597 215059 251640 93278 216674 200086 318665 344807 135515 265228 115116 208282 182344 245195 219419 207023 161305 145853 190745 151320 133105 121325 261591 138263 137251 130612 123889 3-HYDROXYANTHRANILIC ACID 1222466 3769387 3822961 1176452 1558244 532725 2021720 271473 2896637 1648107 1919468 832500 3738450 3119208 1571865 1726456 1041580 3973611 898342 1977769 2363830 34600000 957981 1443384 1167617 3763142 2416611 2225220 2935111 2224722 1897232 1837288 2472531 3155550 1442312 123150 636353 1591878 2270509 2771137 2001826 1800995 1282303 470520 2886028 8852039 4349926 2554406 1290097 987499 2549570 2668468 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1500000000 1380000000 1580000000 1590000000 1560000000 1130000000 1170000000 916000000 1110000000 1190000000 1040000000 1650000000 1320000000 1720000000 1220000000 933000000 1410000000 1230000000 1260000000 1440000000 931000000 1810000000 1460000000 1550000000 1450000000 1170000000 1330000000 1110000000 1100000000 1300000000 1580000000 1030000000 1390000000 1390000000 1330000000 1420000000 1010000000 1450000000 1470000000 1040000000 795000000 593000000 1230000000 1070000000 1330000000 1430000000 1110000000 1300000000 URIDINE 8758364 23400000 30400000 20500000 21200000 14500000 15800000 17000000 28500000 17800000 21500000 19900000 38900000 30000000 22700000 17100000 22500000 23400000 20200000 19300000 22600000 21000000 21300000 20900000 23300000 29800000 13600000 19000000 18000000 24800000 17900000 27300000 25800000 27800000 29000000 14600000 15900000 21600000 20900000 21200000 17200000 17000000 12000000 10600000 17800000 20700000 21600000 24400000 28900000 15900000 20600000 20700000 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280113 227386 131178 340673 230387 175733 208749 323513 44971 353953 373813 304000 184944 348107 276948 484321 277138 268400 254899 290390 157172 275364 191054 65224 36276 196409 457501 247946 509425 298129 25201 381319 525324 764505 689521 391197 367103 318416 193619 258122 203775 191100 507782 110089 185605 259685 92289 538469 210022 349501 247441 430150 149820 308876 406943 332349 343849 141741 677595 336145 73071 254965 319703 178328 204644 127838 172479 235388 544980 9157 261587 499678 419481 663652 341224 200831 472006 690345 289701 258089 275340 606567 188422 60799 164806 196397 189187 396816 229564 104378 131851 359751 111803 154410 561300 389276 799072 296004 126975 156376 241696 235870 130014 164066 240491 108350 452812 373318 259186 273766 UROCANATE_R2 12000000 31000000 18500000 17000000 16900000 9734127 21200000 9187199 10400000 12100000 13800000 8006604 9059361 15500000 13300000 9650642 10300000 19200000 11400000 8882744 7779724 10500000 15300000 9762183 12300000 14100000 12400000 6823798 9666721 10100000 8589080 12000000 12800000 15700000 8967728 8086419 8793233 12300000 9699903 6364435 21900000 8768494 24000000 12000000 13700000 15000000 13700000 6908983 15900000 6143650 10000000 12400000 11200000 2892108 11200000 3651027 14700000 6976823 13100000 10900000 10600000 12200000 16400000 14500000 12700000 6455118 21200000 9827566 9243866 13600000 9009228 14000000 7041390 12500000 11000000 6969812 22500000 13400000 11100000 9966863 15300000 13400000 16400000 19700000 16600000 29200000 14200000 13300000 17100000 17400000 5805621 17200000 6734803 18300000 10500000 18800000 8109544 15000000 17200000 10600000 10400000 6417971 9557437 10900000 15800000 19800000 6655034 12200000 16800000 25900000 11000000 16900000 5302191 10800000 14400000 8184787 19300000 7561594 24200000 8801436 6055646 10300000 6274943 6162356 12700000 6790558 17700000 2853178 9647730 9208578 7227796 9093451 5577258 8519981 5548911 33300000 6934741 8231906 14900000 Ursodeoxycholic Acid (UDCA)_R1 40734 522054 145425 127770 431634 82165 1269879 24925 424607 617252 2670 363325 209927 1847598 1568393 5866169 334414 51497 35466 20733 249990 825068 114522 439900 6139 915860 33741 752836 2406938 343688 103209 41330 1003226 5176 685518 3718968 589605 54136 726188 162485 529508 2278796 817039 34208 29352 100021 5489 518717 6043001 468455 104673 424680 69048 66952 1392359 36247 450299 1345354 192564 61144 876198 87092 147593 1811441 423144 1966697 60053 6230 479305 16938 1002728 2729351 1798153 52600 716505 212242 196636 7668974 479029 239592 21151 385895 18504 68122 179874 174335 1926665 115571 14670 233517 741660 953630 194451 93936 244908 19357 467142 991958 13225 1011533 393114 29269 227147 104770 121754 249385 4848 284953 33615 0 724014 113923 819979 28421 379115 104534 3252 175417 433029 924154 284163 25789 258965 14497 16209 359100 104050 65288 512478 489571 2275452 1085365 55523 251254 540682 2254527 183022 109083 2925045 Ursodeoxycholic Acid (UDCA)_R2 388902 2221400 533236 420724 1937898 254958 5461483 136205 1151413 746217 346493 1594576 5248899 5216381 4255325 15800000 2187680 775366 265632 169658 4871993 3169893 310080 2081613 131050 638243 649935 3813933 10600000 923834 645569 172768 3120646 194397 4991726 14500000 1988533 340241 2241012 1311405 5459902 6546766 4556868 185764 1079689 341259 249759 2131908 21300000 1463502 529320 1210154 931504 174536 6094374 932880 1468475 3875544 753119 266213 3333522 305274 624283 5684554 1827677 20200000 308633 98025 1924039 119112 2775680 8625556 8500575 201511 2317387 1621838 590450 28300000 1940260 1296966 276728 2594220 139172 509465 616866 3399211 6787828 231171 141088 789596 2288471 3663667 2710227 487792 1341557 129846 925520 3999087 21473 2841620 1190095 836390 762269 394035 724133 804767 397433 103495 61355 1975 2124852 369864 5043938 326253 1318233 417204 52859 2439668 1367832 2495662 1136273 164029 1068521 93585 143891 1994110 327454 1312946 1763528 2182177 1094322 3138003 129396 762880 2247376 5723474 522041 426625 8061529 Xanthurenic Acid 302227 582153 1183943 567852 1120411 357234 119153 489362 598296 367864 718732 131589 1298880 1108275 577496 83340 239722 403771 355323 853121 409009 665287 61100 53454 491401 1369681 1108962 648402 446674 706920 942675 712841 66763 553387 440651 181431 81729 75695 67315 604710 574507 1584052 243262 887116 503621 466554 394621 400090 776839 257212 697248 186950 1312333 15943 727236 374566 1162463 44719 383603 800421 1070124 789601 600314 738108 28132 82062 954650 35413 789907 999514 337556 1441284 507284 790710 830056 441232 869828 477117 641184 49770 395038 586270 536285 837859 482431 1245899 1463589 789725 418676 571145 721623 309053 1305574 802958 640956 1141422 259266 93153 224292 1283821 254448 528895 795783 1904252 661210 652791 411251 455690 439023 416927 609048 532246 642003 699805 558004 569563 482761 1248944 41563 323264 342770 1134038 452042 641347 619053 1053394 670041 565221 1114163 564763 23123 586414 236970 398109 94631 70964 557155 1171039 292244 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 2,6-Dimethylheptanoyl Carnitine_R1 10.75 53477823 302.2322 2,6-Dimethylheptanoyl Carnitine_R2 10.60 53477823 302.2322 2-AMINO-2-METHYLPROPANOATE 1.04 6119 104.0707 2-Hydroxyphenylalanine 3.22 6950574 182.0812 3-(Hydroxyphenyl) Propionic Acid 6.04 91 167.0702 3-HYDROXYANTHRANILIC ACID 5.23 86 154.0498 3-HYDROXYKYNURENINE 3.08 89 225.0868 3-UREIDOPROPIONATE 1.18 111 133.0607 4-AMINOBUTANOATE (GABA) 0.79 119 104.0707 4-GUANIDINOBUTANOATE 1.54 500 146.0924 4-IMIDAZOLEACETIC ACID 0.93 96215 127.0500 5,6-DIHYDROURACIL 1.27 649 115.0503 5-AMINOLEVULINIC ACID_R1 0.74 137 132.0655 5-AMINOLEVULINIC ACID_R2 0.94 137 132.0656 5-HYDROXY-L-TRYPTOPHAN_R1 6.72 144 221.0918 5-HYDROXY-L-TRYPTOPHAN_R2 6.85 144 221.0919 5-Hydroxymethyl-2-furaldehyde 0.74 237332 127.0390 5-Hydroxy-N-formylkynurenine 11.12 440744 253.0816 5-METHYLCYTOSINE HYDROCLORIDE 1.08 65040 126.0665 6C-SUGAR ALCOHOL 0.71 205.0679 6-DEOXY-HEXOSE_R1 1.06 187.0579 6-DEOXY-HEXOSE_R2 0.81 187.0576 6-Quinolincarboxylic Acid 7.88 6849 174.0550 Acetaminophen/Paracetamol 6.85 1983 152.0705 Acyl-Carnitine(2:0) 3.83 204.1230 Acyl-Carnitine(4-OH)_R1 5.40 248.1490 Acyl-Carnitine(4-OH)_R2 5.29 248.1490 Acyl-Carnitine(5-OH) 6.62 262.1647 ADENINE 1.42 190 136.0617 ALDO/KETO-HEXOSE 0.72 203.0524 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.86 162.0760 Anthranilate 8.59 227 120.0445 ANTHRANILATE/4-AMINOBENZOATE_R1 8.05 138.0550 ANTHRANILATE/4-AMINOBENZOATE_R2 7.82 138.0550 BOC-D-Phenylalanine 11.40 637610 166.0862 BOC-L-Tyrosine_R1 9.99 304.1152 BOC-L-Tyrosine_R2 9.99 182.0812 BUTYROBETAINE 1.19 725 C01181 146.1175 C5-SUGAR ALCOHOL 0.72 175.0580 Caffeine-D3 7.88 13001298 198.1062 Chenodeoxycholic Acid (CDCA)_R1 12.36 375.2891 Chenodeoxycholic Acid (CDCA)_R2 12.37 357.2784 Chenodeoxycholyglycine (GCDCA) 11.41 450.3211 Cholic Acid_R1 11.16 426.3209 Cholic Acid_R2 11.40 373.2735 Cholic Acid_R3 11.17 373.2734 CITRULLINE 0.77 9750 176.1029 CREATINE_R1 1.11 586 132.0769 CREATINE_R2 0.88 586 132.0767 Creatine-D3 0.88 135.0955 CREATININE 0.90 588 114.0663 Decanoylcarnitine 11.61 10245190 316.2479 Diphenylamine 13.65 11487 170.0965 Dodecanoylcarnitine_R1 12.55 168381 344.2790 Dodecanoylcarnitine_R2 12.81 168381 344.2789 Formyl-5-hydroxykynurenamine 11.12 440743 209.0919 Formylkynurenine 10.66 910 237.0868 GLUCOSAMINE/MANNOSAMINE 0.73 180.0864 GLYCEROL 0.78 753 115.0372 GLYCOCHOLATE 9.89 10140 466.3161 Glycocholic Acid (GCA)_R1 10.47 430.2950 Glycocholic Acid (GCA)_R2 10.46 466.3162 Glycodeoxycholic acid (GDCA)_R1 11.31 414.2998 Glycodeoxycholic acid (GDCA)_R2 11.31 432.3106 Glycoursodeoxycholic acid (G-UDCA)_R1 10.62 450.3211 Glycoursodeoxycholic acid (G-UDCA)_R2 10.60 414.2998 Glycoursodeoxycholic acid (G-UDCA)_R3 10.62 432.3106 Glycyl-L-leucine 6.75 92843 189.1233 HIPPURATE 7.49 464 180.0647 Hippuric Acid 7.90 464 180.0653 HOMOCYSTEINE 0.88 778 136.0426 Hydroxyhippuric acid 7.91 10253 196.0393 HYPOXANTHINE 1.96 790 137.0459 Isobutyrylcarnitine 7.36 10177002 232.1542 Isovalerylcarnitine_R1 7.97 169235 246.1698 Isovalerylcarnitine_R2 8.09 169235 246.1698 Kynurenic Acid 7.68 3845 190.0498 L-ARGININE 0.71 6322 175.1189 L-CARNITINE 0.91 10917 162.1124 L-GLUTAMINE 0.72 5961 147.0763 L-HISTIDINE 0.71 6274 156.0767 L-Isoleucine 2.07 6306 132.1019 L-KYNURENINE 6.42 161166 209.0920 LL-2,6-DIAMINOHEPTANEDIOATE 0.86 439283 191.1024 L-LEUCINE 2.33 857 132.1020 L-Leucine 13C6 2.34 138.1221 L-Leucine-D10 2.31 16213587 142.1647 L-METHIONINE_R1 1.69 6137 150.0584 L-METHIONINE_R2 1.34 6137 150.0584 L-Phenylalanine 13C6 6.11 172.1064 L-PROLINE 0.83 145742 116.0707 L-SERINE 0.70 5951 106.0499 L-Tyrosine 13C6 3.22 188.1011 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.16 118.0863 LysoPC (16:0)_R1 13.53 460602 496.3394 LysoPC (16:0)_R2 13.69 460602 496.3395 LysoPC (16:1)_R1 12.72 24779461 494.3238 LysoPC (16:1)_R2 12.88 24779461 494.3238 LysoPC (18:0) 14.89 524.3706 LysoPC (18:2)_R1 13.06 520.3395 LysoPC (18:2)_R2 13.19 520.3395 LysoPE (18:0)_R1 14.36 482.3241 LysoPE (18:0)_R2 14.50 482.3239 LysoPE (18:1)_R1 13.50 9547071 480.3085 LysoPE (18:1)_R2 13.64 9547071 480.3085 LysoPE (20:4)_R1 12.92 502.2926 LysoPE (20:4)_R2 13.03 502.2925 LysoPE (22:6)_R1 12.87 526.2926 LysoPE (22:6)_R2 13.02 526.2926 Methionine Sulfoxide 0.77 847 166.0532 METHYL INDOLE-3-ACETATE 10.53 74706 190.0861 Myristoylcarnitine 14.08 6426854 372.3101 N(PAI)-METHYL-L-HISTIDINE 0.73 64969 170.0922 N1-Methyl-4-pyridone-5-carboxamide 4.84 440810 153.0658 N-Acetyl-Arginine 1.53 67427 217.1294 N-ACETYLGLYCINE 1.16 10972 140.0321 N-ACETYL-L-ASPARTIC ACID_R1 1.55 65065 176.0554 N-ACETYL-L-ASPARTIC ACID_R2 1.39 65065 176.0554 N-ACETYLPUTRESCINE 1.08 122356 131.1178 N-ALPHA-ACETYL-L-LYSINE 1.21 92907 189.1233 N-BOC-L-Aspartic Acid_R1 8.49 256.0788 N-BOC-L-Aspartic Acid_R2 8.48 134.0448 N-BOC-L-tert-Leucine 10.85 2734668 132.1018 N-BOC-L-Tryptophan_R1 11.43 327.1310 N-BOC-L-Tryptophan_R2 11.43 205.0971 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.72 440120 189.1596 NICOTINAMIDE 1.58 936 123.0554 NICOTINAMIDE-N-OXIDE 1.52 139.0502 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0603 N-Methylnicotinamide 0.87 64950 137.0709 O-ACETYL-L-SERINE 1.04 99478 148.0604 Octanoylcarnitine 10.38 11953814 288.2166 Pantothenic Acid 6.60 6613 220.1176 Phenylalanine 6.11 6140 166.0862 PIPECOLATE/L-PIPECOLIC ACID 1.22 439227 130.0864 Proprionylcarnitine 6.60 107738 218.1386 Pulegone 6.57 442495 153.1274 PYRIDOXAL 1.82 1050 168.0654 Pyroglutamic Acid 1.73 7405 130.0500 SEROTONIN 6.85 5202 177.1021 SEROTONIN-NH3 6.83 5202 160.0756 Source Fragment TRP 7.60 118.0652 Sphingosine (d18:1) 13.54 5280335 300.2895 Stachydrine 1.13 115244 144.1019 SUCCINATE 2.19 1110 141.0160 TAURINE 0.71 1123 126.0220 Taurochenodesoxycholic acid (T-CDCA)_R1 10.66 500.3038 Taurochenodesoxycholic acid (T-CDCA)_R2 10.54 464.2824 Tetrahydrothiophene-1-oxide 2.20 1128 105.0369 THREONINE/HOMOSERINE 0.72 120.0656 Tryptophan 7.60 6305 205.0972 Tryptophan-2,3,3-D3 7.60 208.1159 Tryptophan-NH3 7.60 188.0706 URATE 1.77 1175 169.0356 URIDINE 2.71 6029 267.0585 UROCANATE_R1 2.06 736715 139.0501 UROCANATE_R2 1.90 736715 139.0502 Ursodeoxycholic Acid (UDCA)_R1 11.51 375.2888 Ursodeoxycholic Acid (UDCA)_R2 11.49 357.2781 Xanthurenic Acid 7.47 5699 206.0449 METABOLITES_END #END