#METABOLOMICS WORKBENCH araskind_20170619_114731 DATATRACK_ID:1005 STUDY_ID:ST000708 ANALYSIS_ID:AN001099 PROJECT_ID:PR000505 VERSION 1 CREATED_ON July 2, 2017, 11:22 am #PROJECT PR:PROJECT_TITLE Subfertility Study PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Assess the relative efficacy of a very low energy diet (VLED) using liquid meal PR:PROJECT_SUMMARY replacement vs. standard of care dietary counseling and education (DCE) on the PR:PROJECT_SUMMARY metabolic effects of weight reduction in the obese, subfertile population and PR:PROJECT_SUMMARY assess ovulation and time to conception in these women. PR:INSTITUTE University of Michigan PR:DEPARTMENT UMich Internal Medicine PR:LABORATORY Burant Lab PR:LAST_NAME Burant PR:FIRST_NAME Chuck PR:ADDRESS 1500 E. Medical Center Drive Ann Arbor, MI 48109 PR:EMAIL burantc@umich.edu PR:PHONE 734 615-3481 #STUDY ST:STUDY_TITLE Metabolic effects of weight reduction of very low energy diet vs dietary ST:STUDY_TITLE counseling ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The goal of the study is to assess the relative efficacy of a very low energy ST:STUDY_SUMMARY diet (VLED) using liquid meal replacement vs. standard of care dietary ST:STUDY_SUMMARY counseling and education (DCE) on the metabolic effects of weight reduction in ST:STUDY_SUMMARY the obese, subfertile population and assess ovulation and time to conception in ST:STUDY_SUMMARY these women. Subfertile women were recruited for this study. They completed an ST:STUDY_SUMMARY OGTT at baseline and again after completing a very low energy diet intervention. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 12 #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 SU0013520 S00020310 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013520 S00020311 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013522 S00020312 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013522 S00020313 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013524 S00020314 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013524 S00020315 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013526 S00020316 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013526 S00020317 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013528 S00020318 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013528 S00020319 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013530 S00020320 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013530 S00020321 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013532 S00020322 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013532 S00020323 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013534 S00020324 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013534 S00020325 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013536 S00020326 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013537 S00020327 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013537 S00020328 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013539 S00020329 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013539 S00020330 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU9999996 S00020455 GROUP:POOLED | VISIT:POOLED #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00020310 S00020311 S00020312 S00020313 S00020314 S00020315 S00020316 S00020317 S00020318 S00020319 S00020320 S00020321 S00020322 S00020323 S00020324 S00020325 S00020326 S00020327 S00020328 S00020329 S00020330 Factors GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 1-METHYLXANTHINE (M+H)+ 2484163 2038916 2129953 2165516 2398900 2221765 2815022 3241528 2269068 2282694 2388679 2605286 2672889 2528340 2254952 2602321 2259278 2059115 2176187 2628729 2305479 1-METHYLXANTHINE (M+NA)+ 50101 43165 48210 45662 43757 39628 55146 64949 41217 43603 50454 50159 52327 47256 43538 50781 39212 42971 51989 48583 16:0 LYSO PC (M+H)+ 760019 1170884 1462254 1525481 2460154 1220494 932625 1169564 923507 1081994 2034722 2139692 1663134 3676111 1335262 2207315 1490330 1428104 1404268 1197511 879635 18:0 LYSO-PE (2M+H)+ 4566 5895 6836 1817 7167 20172 29968 13599 28433 13354 2'-DEOXYGUANOSINE (M+H)+ 19202 16890 46142 12761 18156 51396 22630 24306 46387 34041 23063 24575 34044 31034 27037 23277 46973 14909 22412 27635 26905 2-AMINOBUTANOIC ACID (M+H)+ 6047 6649 6309 9715 4850 7101 11805 3280 7340 7069 3005 8143 4592 6276 5710 7902 5557 4457 8355 10845 4223 24:0 SM (D18:1/24:0) (M+H)+ 21488 10909 16012 15220 15944 50974 52538 163844 17183 30731 5097 24:0 SM (D18:1/24:0) (M+NA)+ 5720 81797 72540 34212 36946 64039 27404 123710 21972 173608 21741 17238 34822 37901 40001 38332 21329 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 31230 8604 105200 18486 4864 4618 3745 2928 12076 61892 40971 58063 10842 12462 7851 11943 16700 3-METHOXYTYROSINE (M+H)+ 44314 36904 41732 48227 15524 28518 44687 36055 45908 43089 47178 47532 28644 39271 20523 39113 36152 43806 50081 4-PYRIDOXIC ACID (M+NA)+ 12303 35120 25746 68497 70733 19102 9215 28862 59799 64044 72978 28709 66947 18901 57904 57600 38635 5-AMINOPENTANOIC ACID (M+H)+ 2246545 1610726 378505 1432755 2141686 1810452 2162252 2648580 3089957 2250548 1884235 1721774 2059398 1996757 1632161 1859981 1989010 1269691 1845635 2097611 1773929 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 20860 10131 65894 844046 522594 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 385385 257579 ALPHA-LINOLENIC ACID (M+NA)+ 38332 26048 31024 32831 4909 10875 20450 17640 22679 25561 15866 15498 20780 5735 22989 30415 21816 13948 19235 30919 19726 ALPHA-TOCOPHEROL (M+H)+ 97714 145684 100561 144792 136401 118888 112405 92113 93121 97867 128852 142567 62037 35175 103820 137141 106737 103828 130047 96309 113492 BILIVERDIN (M+H)+ 260068 200220 221228 180309 215546 143995 182477 209740 95600 113247 326973 651368 174827 658165 124981 122862 102191 151617 189413 198166 226262 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 34946 56219 38648 59015 24303 54049 45160 28253 32077 80164 70522 47192 36887 160523 43678 56209 37354 16444 49043 33215 58732 BUTYRYLCARNITINE (*) (M+H)+ 443733 346661 1000569 711293 414767 799037 344164 513037 623620 907897 847910 397317 344860 412410 1236639 789501 1784360 170291 1769983 520113 737561 CARNITINE (M+H)+ 6510152 58200000 5356324 9532235 5349624 2986056 36100000 121000000 44100000 89900000 5510209 1255568 7821577 28000000 5227604 6850000 13400000 20100000 5840000 5802058 CHOLIC ACID (2M+NA)+ 3012 10716 556926 27023 CHOLINE M+ 3118938 2643829 2417180 2598796 2505028 2568946 2490875 2470170 2730367 2450219 2396532 2531840 2689783 2807308 2995997 3084389 2761763 2444233 2490726 2322582 2090369 CITRIC ACID (M+NA)+ 194059 260687 176210 324899 141322 156907 158780 186817 134066 274074 241858 223043 189974 188358 132625 167001 179907 252472 370390 153317 124745 DECANOYLCARNITINE (*) (M+H)+ 40171 33419 30684 37986 25809 18384 10891 23864 41645 49191 22466 45038 25802 34305 29993 47258 19624 DECENOYLCARNITINE (*) (M+H)+ 11263 15008 24377 52133 5228 44246 18777 39976 55488 69822 64650 14297 91500 46748 36057 22373 50690 41559 41232 DEHYDROEPIANDROSTERONE (M+NA)+ 3413 6236 8971 5601 10950 8964 13067 7019 9117 6359 5344 9126 6271 2840 6503 1769 5023 5511 2519 DEHYDROEPIANDROSTERONE SULFATE M+[-HSO4] 160873 154417 144511 161942 158235 151990 179188 147393 163867 149129 192821 167487 154423 158300 122962 191662 DESMOSTEROL (M+H)+[-H2O] 1560 5301 6214 8126 5419 11826 11394 22625 9132 7155 28076 5740 8122 6666 9320 7439 9093 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 3637 2926 3267 3789 16231 11804 2068 2303 1967 10919 3261 3515 3444 6500 5011 14429 5957 4386 2601 DODECENOYLCARNITINE (*) II M+ 110742 71678 73034 43993 270423 58555 84614 99001 83769 116698 63007 123785 55833 76278 49115 92574 64675 23813 73352 79723 20637 EDTA (M+NA)+ 1236501 1335061 1355179 1349878 1602697 1333080 838498 1103087 1400943 1129123 1185380 1226487 1259002 2111685 1182073 1251497 202358 1563284 2090082 1068650 1271036 EICOSANOYLCARNITINE (*) (M+H)+ 2401 3989 4144 2066 3456 2580 3100 2874 1103 8659 2471 1395 1666 EPINEPHRINE (M+H)+ 167846 203495 188847 185779 141752 181763 192747 226446 132931 162820 247396 182225 164578 176531 157461 161168 196446 191750 145241 205338 228325 EPINEPHRINE (M+H)+[-H2O] 13938 11570 40437 8861 13259 109347 49352 15473 39195 9943 13165 31373 17140 15946 12915 8526 15553 18004 GLUCOSE (2M+NA)+ 4671 3574 5868 4967 4103 3687 4859 5804 4224 3828 3971 3897 5370 3667 4269 2904 3951 5907 5414 6686 6485 GLUCOSE (M+NA)+ 1329678 668159 485979 212747 478619 145057 637141 537145 402724 422270 1070508 1058225 1041924 285968 627001 187682 1294607 164820 180056 748410 284019 GLUTAMINE (M+NA)+ 26447 22535 26717 24406 25923 36020 28689 27643 27663 23317 22890 26629 23496 30989 26509 28324 47359 27921 GLYCEROL MYRISTATE (M+H)+[-H2O] 4043 3595 3545 2198 2266 2023 3706 3786 889 3225 5285 3624 3488 1091 5019 1941 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 150788 498136 143214 111960 696689 89303 202810 534368 241372 41099 218085 87937 583900 603323 667138 265451 205921 74158 283621 747226 186999 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 198898 752294 176800 149420 1136465 117225 234337 814024 350679 38254 276593 97470 892389 997736 1010061 389660 289061 90975 409108 1258591 262140 GLYCOCHOLIC ACID (M+H)+ 12706 38686 19743 15772 73020 11760 39721 43803 20695 6344 18829 6803 32117 29571 150910 106876 16710 12041 16817 59167 17405 GLYCOCHOLIC ACID (M+H)+[-H2O] 28291 90234 47125 37365 176589 25746 92666 107284 48472 13400 40093 13873 73210 71079 353214 256837 39641 27539 40929 143306 43085 GLYCOCHOLIC ACID (M+NA)+ 39035 148760 66241 54242 305247 36271 141393 157843 70905 16782 73705 27891 116091 111262 701632 479846 54714 37759 56312 232799 61813 GUANOSINE (M+H)+ 1888 2107 5587 2542 8189 1913 10134 6168 7123 5188 9764 12166 1237 7358 2188 HEXANOYLCARNITINE (*) M+ 335948 255216 435784 234208 761841 316795 241430 313264 292520 430766 391212 554093 253073 369761 214501 566855 364705 151242 155270 310086 89773 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 10583 17892 2189894 1995683 1053 2961 681802 266144 5047 INDOLE-3-ACETALDEHYDE (M+H)+ 545002 878604 64820 305154 632347 527797 527244 694185 386305 244323 96973 25058 191182 666195 266558 317400 94472 179437 ISO-BUTYRYLCARNITINE (*) (M+H)+ 846899 722036 1492343 999093 700865 736980 506499 663033 691555 909913 557827 1193254 525826 203582 1092688 1546772 1212906 152975 915981 938165 579222 ISOLEUCINE (M+H)+ 28300000 28200000 50800000 24200000 19000000 19600000 18600000 17700000 31100000 18700000 54000000 50200000 45400000 51200000 35800000 27900000 38200000 17500000 17000000 25900000 20600000 ISOVALERYLCARNITINE (*) (M+H)+ 908500 710366 881779 1027200 532819 480229 663425 683666 638347 1761549 816429 1127103 532259 634271 959486 865265 468909 410188 413999 960741 887701 KYNURENIC ACID (M+H)+ 42293 34917 59542 41034 50932 32902 30649 46498 54014 42856 35516 48253 53810 132100 39076 29103 LEUCINE (M+H)+ 16200000 17800000 15900000 13300000 28000000 6710000 21700000 6573384 6590000 18500000 16000000 17700000 18500000 14400000 25600000 9298636 5990000 17900000 14100000 26600000 12100000 LYSINE (M+H)+ 21720 23650 11962 17947 17651 23010 18823 28586 22513 28537 26692 16719 15860 20023 23239 22051 19443 24304 18289 19996 20557 LYSINE (M+NA)+ 7686 6429 4798 6701 6047 8034 6882 6734 6263 9678 9198 7987 5046 6333 7625 7076 7964 7840 5544 6908 6348 METHYL JASMONATE (M+NA)+ 4739 1625 2339 5248 21635 18032 12798 4914 1741 7048 6157 5941 6820 5639 2330 18084 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 2468 3016 1092 2766 4571 3324 2922 2173 2257 2707 2301 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 4085 3456 2380 1363 4717 4214 2268 1019 2580 5456 4476 3175 3313 2044 5906 1956 2839 N-ACETYL-DL-SERINE (M+H)+[-H2O] 207879 191403 201551 170608 469848 225939 186170 281464 212978 217635 249573 188904 298532 214110 106573 189797 84877 246150 159911 242432 100962 N-METHYL-GLUTAMIC ACID (M+NA)+ 48244 126819 122017 33866 20578 83757 54639 48617 81672 33642 63948 44477 NAD (M+H)+ 1533 974 1764 2812 2294 3308 3154 2400 1752 2955 3437 1164 2683 880 2279 NAPROXEN (M+H)+ 1731 370202 1449 218258 848715 6613 1828 7434 4012 3581 2950 16757 NAPROXEN (M+NA)+ 122727 75469 287247 4328 OCTENOYLCARNITINE (*) M+ 1004431 312989 1041764 280636 2688733 568841 248379 602844 819823 402448 381737 1018893 860164 1230462 1330129 2728213 586416 1006513 879308 588269 105119 OLEAMIDE (M+H)+ 70676 73747 91434 159544 87931 272467 82104 143088 43915 222829 OLEOYL-GLYCEROL (M+H)+ 4091 8262 5337 7505 6881 5408 6832 4872 4495 5398 10118 5216 2193 10620 5926 5366 7528 3881 5777 OMEPRAZOLE (M+H)+ 1869261 1201989 OMEPRAZOLE SULFONE (2M+NA)+ 215673 235147 OMEPRAZOLE SULFONE (M+H)+ 17795 2701 2979114 3418745 ORNITHINE (M+H)+ 6131 4526 2690 3878 4487 3967 5045 4568 5210 6950 5504 4006 4995 4032 5152 6324 3458 5655 3376 7527 6365 PANTOTHENIC ACID (M+NA)+ 69568 181384 106507 255299 109515 295044 46172 42493 163184 174566 74761 205432 113458 158160 210973 246111 130594 48637 84806 102454 83134 PHENYLALANINE (M+H)+ 46359 52969 37179 30044 72451 87384 63493 55917 14324 17452 43626 16518 24794 72280 13986 52225 42762 32581 PIPECOLIC ACID (M+H)+ 296991 259660 229177 627387 411997 512534 253904 501781 315345 409284 507895 628192 566028 PROGESTERONE (M+H)+ 22950 17152 21417 17552 27280 15827 19630 19420 17639 17196 17289 18644 89038 22197 18412 21584 17539 61607 26168 19031 PROLINE (M+H)+ 2297264 1649671 1138502 1681097 1968268 1470852 1672447 1947509 2284562 2225733 1310547 1092728 2048798 1857329 2521278 2333914 3933728 2161516 1272773 1797177 1886600 PROSTAGLANDIN E2 (M+H)+ 1363 6287 12333 11973 21388 42786 12143 21749 10417 13467 12910 10312 RIBOFLAVIN (M+NA)+ 3058 4413 4084 3685 1380 4160 2879 1222 3266 8994 14308 24587 4076 6456 2959 3193 4090 4783 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 10790 9642 7427 8472 9147 8818 6707 7092 6047 16097 9728 9415 7995 9227 8466 8887 12113 8848 13650 8332 12065 SUCROSE (M+NA)+ 4436 1709 3794 1680 5955 27557 11257 1487 2518 2969 7263 3128 3717 2175 2560 4025 6367 4686 3082 2095 5851 TAUROCHOLIC ACID (M+NA)+ 5383 17125 5332 3535 7628 7215 10305 2590 3709 16474 9818 8415 THEOBROMINE (M+H)+ 2563959 1445206 4321674 2077329 773828 2956293 81608 567876 502370 934239 1051845 317992 2581410 852783 2714111 4468744 1221597 494497 3275750 4162482 6537826 THEOBROMINE (M+NA)+ 93462 45529 149478 18262 20598 26065 2313 8095 51600 61748 164373 92071 26892 83656 47327 46151 163476 38258 THEOPHYLLINE (M+H)+ 780371 72079 739617 783392 464561 67211 55488 201803 202461 146865 566548 117441 85150 259068 60105 73332 1036606 326377 45172 159941 507270 THEOPHYLLINE (M+NA)+ 340751 138351 330133 299942 223294 95273 23655 121949 167304 74380 251170 105776 75126 32312 110781 40175 543318 153421 26477 131874 200595 TRYPTOPHAN (M+NA)+ 1077060 971375 1172261 1105928 961601 1097929 1061185 1298727 852236 1010912 1099161 1000039 1015214 968002 1080704 1254708 1051620 996812 1076496 1476030 1225259 TYROSINE (M+H)+ 6487273 3847289 3169944 5287101 4999494 4613965 5811326 6906518 5334113 5120351 6058906 4240284 4873890 4685086 4481238 4863413 5590897 4185596 3198000 8129190 3465969 TYROSINE (M+NA)+ 149647 96143 125563 107043 190709 203491 118278 108211 85339 107526 100162 147274 131519 108395 65965 217768 163651 URIC ACID (M+H)+ 1282471 1309285 1562252 1233017 1740276 1612592 1080872 943077 1641332 1374623 1153269 1263846 1261793 2161389 1721246 1304554 1483318 1560015 1587336 1067355 1290889 URIDINE (M+NA)+ 33144 37264 22307 20748 39141 37900 44890 33482 30771 21449 27624 40036 48143 29494 22694 32679 48121 17897 25603 43673 43673 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLXANTHINE (M+H)+ 166.0484 2.505 80220 1-METHYLXANTHINE (M+NA)+ 166.0489 2.497 80220 16:0 LYSO PC (M+H)+ 495.3339 22.261 460602 18:0 LYSO-PE (2M+H)+ 481.3188 22.712 9547068 2'-DEOXYGUANOSINE (M+H)+ 267.0949 1.811 187790 2-AMINOBUTANOIC ACID (M+H)+ 103.0628 0.703 21889526 24:0 SM (D18:1/24:0) (M+H)+ 814.687 27.802 44260127 24:0 SM (D18:1/24:0) (M+NA)+ 814.6894 27.803 44260127 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0633 1.831 64956 3-METHOXYTYROSINE (M+H)+ 211.0833 2.037 9307 4-PYRIDOXIC ACID (M+NA)+ 183.0531 1.873 6723 5-AMINOPENTANOIC ACID (M+H)+ 117.0793 0.741 138 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0629 3.1 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.063 3.101 1983 ALPHA-LINOLENIC ACID (M+NA)+ 278.2222 22.878 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.38 24.506 14985 BILIVERDIN (M+H)+ 582.2479 18.645 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2802 23.12 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.953 213144 CARNITINE (M+H)+ 161.1052 0.689 10917 CHOLIC ACID (2M+NA)+ 408.2819 20.334 221493 CHOLINE M+ 104.1079 0.673 305 CITRIC ACID (M+NA)+ 192.0269 1.044 311 DECANOYLCARNITINE (*) (M+H)+ 315.24 15.031 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.2248 13.863 57357170 DEHYDROEPIANDROSTERONE (M+NA)+ 288.2102 17.328 5881 DEHYDROEPIANDROSTERONE SULFATE M+[-HSO4] 368.1657 14.991 12594 DESMOSTEROL (M+H)+[-H2O] 384.3397 24.209 439577 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5065 26.148 644078 DODECENOYLCARNITINE (*) II M+ 342.2637 16.692 53481671 EDTA (M+NA)+ 292.0908 1.041 6049 EICOSANOYLCARNITINE (*) (M+H)+ 455.3894 22.172 53477833 EPINEPHRINE (M+H)+ 183.0871 0.673 5816 EPINEPHRINE (M+H)+[-H2O] 183.0867 0.716 5816 GLUCOSE (2M+NA)+ 180.0631 0.679 5793 GLUCOSE (M+NA)+ 180.0636 0.724 5793 GLUTAMINE (M+NA)+ 146.0693 0.682 5961 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2415 22.095 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3136 20.274 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.3149 20.274 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3088 18.861 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3093 18.864 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3089 18.863 10140 GUANOSINE (M+H)+ 283.0903 1.856 6802 HEXANOYLCARNITINE (*) M+ 260.1867 7.091 3246939 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1051 13 10444113 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0674 1.765 800 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1467 2.835 168379 ISOLEUCINE (M+H)+ 131.0945 1.54 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1626 4.62 169235 KYNURENIC ACID (M+H)+ 189.0431 4.934 3845 LEUCINE (M+H)+ 131.0945 1.58 6106 LYSINE (M+H)+ 146.1052 0.568 5962 LYSINE (M+NA)+ 146.1052 0.592 5962 METHYL JASMONATE (M+NA)+ 224.1407 15.987 5281929 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 221.0921 0.712 446101 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1023 7.964 439917 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0529 0.825 65249 N-METHYL-GLUTAMIC ACID (M+NA)+ 161.0665 1.896 439377 NAD (M+H)+ 663.1033 1.041 5893 NAPROXEN (M+H)+ 230.0943 15.774 156391 NAPROXEN (M+NA)+ 230.0953 15.775 156391 OCTENOYLCARNITINE (*) M+ 286.2023 9.535 71464472 OLEAMIDE (M+H)+ 281.2712 22.635 5283387 OLEOYL-GLYCEROL (M+H)+ 356.2914 22.725 5319879 OMEPRAZOLE (M+H)+ 345.1151 11.178 4594 OMEPRAZOLE SULFONE (2M+NA)+ 361.1097 12.364 145900 OMEPRAZOLE SULFONE (M+H)+ 361.11 12.368 145900 ORNITHINE (M+H)+ 132.0899 0.571 6262 PANTOTHENIC ACID (M+NA)+ 219.111 3.247 6613 PHENYLALANINE (M+H)+ 165.0782 2.378 6140 PIPECOLIC ACID (M+H)+ 129.0795 0.98 849 PROGESTERONE (M+H)+ 314.223 19.504 5994 PROLINE (M+H)+ 115.0637 0.714 145742 PROSTAGLANDIN E2 (M+H)+ 352.2198 16.756 5280360 RIBOFLAVIN (M+NA)+ 376.1398 7.641 493570 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1204 1.558 439155 SUCROSE (M+NA)+ 342.1138 0.708 5988 TAUROCHOLIC ACID (M+NA)+ 515.2917 18.122 6675 THEOBROMINE (M+H)+ 180.0649 3.517 5429 THEOBROMINE (M+NA)+ 180.062 3.473 5429 THEOPHYLLINE (M+H)+ 180.0648 4.455 2153 THEOPHYLLINE (M+NA)+ 180.0645 4.457 2153 TRYPTOPHAN (M+NA)+ 204.0867 3.616 6305 TYROSINE (M+H)+ 181.0734 1.36 6057 TYROSINE (M+NA)+ 181.0716 1.362 6057 URIC ACID (M+H)+ 168.0282 1.063 1175 URIDINE (M+NA)+ 244.0673 1.369 6029 METABOLITES_END #END