#METABOLOMICS WORKBENCH araskind_20170619_181749 DATATRACK_ID:1048 STUDY_ID:ST000744 ANALYSIS_ID:AN001163 PROJECT_ID:PR000537 VERSION 1 CREATED_ON July 3, 2017, 2:13 pm #PROJECT PR:PROJECT_TITLE Callaghan IWMC plasma baseline PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Obesity study with intervention PR:INSTITUTE University of Michigan PR:DEPARTMENT Neurology PR:LABORATORY Feldman Lab PR:LAST_NAME Feldman PR:FIRST_NAME Eva PR:ADDRESS Ann Arbor, MI PR:EMAIL efeldman@umich.edu PR:PHONE 734-763-7274 #STUDY ST:STUDY_TITLE Metabolomics of intensive weight management clinic (IWMC) weight loss ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Human patients were enrolled in a weight loss clinic and followed. Patients were ST:STUDY_SUMMARY male and female, normoglycemic,pre-diabetic and diabetic and with and without ST:STUDY_SUMMARY neuropathy. 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 7 ST:TOTAL_SUBJECTS 3 #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 SU0016136 S00025582 Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025583 Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025584 Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025585 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025586 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025587 Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025588 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025589 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025590 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025591 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025592 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025593 Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025594 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025595 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025596 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025597 Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025598 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025599 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025600 Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025601 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025602 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025603 Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025604 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025605 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025606 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025607 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy #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 normalized MS_METABOLITE_DATA_START Samples S00025582 S00025583 S00025584 S00025585 S00025586 S00025587 S00025588 S00025589 S00025590 S00025591 S00025592 S00025593 S00025594 S00025595 S00025596 S00025597 S00025598 S00025599 S00025600 S00025601 S00025602 S00025603 S00025604 S00025605 S00025606 S00025607 Factors Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 25816 27957 36486 40955 27877 18139 42246 41152 57521 49760 43531 76347 78757 61340 64225 53744 62917 26551 48985 51827 49451 27835 31475 27312 18894 25823 1-METHYLADENOSINE (M+H)+ 23715 19311 18258 19463 14410 18396 13309 18245 22393 27353 25612 23071 19111 18683 23881 20507 21289 22341 23455 26357 34034 19680 20868 24870 25733 25960 1-METHYLXANTHINE (M+H)+ 3700183 3560454 4078023 3670106 3605209 3464885 3225635 3846591 4139870 4018152 3905887 3926676 3974038 3858568 3986052 3618713 4501838 4037411 3761819 3905078 4650852 3135509 4004641 4033766 4100724 3694884 1-METHYLXANTHINE (M+NA)+ 65775 65641 72357 70719 62594 62617 53878 66494 74130 69698 11389 71931 74215 19552 11548 66584 78807 71515 69057 73270 97770 50036 73382 72105 65367 16:0 LYSO PC (M+H)+ 30400000 32800000 38800000 40900000 40200000 31700000 41700000 37300000 38800000 34300000 32400000 18000000 27800000 28300000 29000000 27500000 29400000 29100000 27900000 26800000 30100000 28600000 29000000 31300000 30900000 32300000 16:0 LYSO PC (M+NA)+ 1803898 3339113 4875560 2709735 3128645 2012401 2256721 2648854 2358915 2037111 1172549 2035497 2536513 2289195 2412408 2723090 2828603 2095637 1361522 3099047 2015247 2460877 2550265 3290183 2798707 2467669 16:0-18:0 PC (M+H)+ 629661 808456 964776 1114802 1210153 1019422 1280086 923108 977195 565823 710764 713519 696781 454664 416897 628756 591356 434867 423777 498909 361685 668609 579827 644436 429492 645094 18:0 LYSO-PE (M+H)+ 208804 278333 195459 262976 290244 167322 175475 200061 435288 246828 187880 253462 236771 145742 190841 293216 190573 199502 303404 551194 187546 324018 250571 190778 211910 200585 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 15326 22044 22013 17816 30955 41583 32240 45790 38788 34604 36620 14327 22855 51628 31280 54996 29405 45222 48139 53097 42327 37305 42445 41624 47904 24:0 SM (D18:1/24:0) (M+NA)+ 1677188 1986503 151598 8938912 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 12043 24634 1570 5931 11560 20497 2847 4546 11971 11762 7496 9574 9308 3592 14124 13748 14769 14892 18969 14552 12267 3290 8293 15477 3-(4-HYDROXYPHENYL)LACTIC ACID (M+H)+ 6574 16991 155936 65362 53656 8156 21632 30153 80487 68966 46471 60411 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 16480 27989 21736 22884 28958 57095 22514 22024 29892 21369 27596 30163 31664 29591 30539 41438 24530 59126 29786 39382 41379 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 93544 129057 173654 225715 201799 53871 22358 98794 157402 231577 446521 86930 23411 148474 352684 191755 96899 146378 57538 255095 58388 113498 75571 96669 131950 112458 3-METHOXYTYROSINE (M+H)+ 37638 16287 54627 25705 36033 19438 38460 32050 45093 50576 20981 35357 42304 67706 63919 22234 38517 30333 41566 46820 26859 34079 42671 31149 54561 3-METHYLXANTHINE (M+H)+ 34300000 32900000 37400000 34300000 33600000 31800000 30400000 35200000 38100000 36500000 35800000 35100000 35600000 34900000 36400000 32900000 40600000 36900000 34600000 35400000 41900000 28900000 36600000 37100000 37600000 33900000 4-PYRIDOXIC ACID (M+NA)+ 13168 1974 11491 3505 1296 3687 68726 6285 6839 13014 3531 3411 6088 5028 5367 28483 12566 3344 5215 5066 8031 8112 4278 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 13927 19612 27767 17861 14813 7940 17576 23792 18270 30434 18674 14826 11907 23926 20584 26170 36638 24036 39732 5852 25214 34955 29352 44274 5'-METHYLTHIOADENOSINE (M+H)+ 60392 54081 62319 68973 57992 53606 29723 59112 31635 109389 81167 35275 66737 59005 72160 73643 81467 62943 79827 88905 61217 53863 63324 86403 114861 62684 ACETYLCARNITINE (M+H)+ 393231 902232 464747 325859 697247 513417 670338 736209 2037167 855349 633695 1072675 1450729 634915 1059974 1070300 717222 55646 1119124 50881 752619 568884 1616053 3261193 1578847 ADENOSINE (M+H)+ 8368 8745 9687 15120 20078 10652 16705 23336 29326 21979 34765 28998 18154 24366 65893 45864 9090 15395 18613 10034 11304 20460 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 12055 15796 5815 13456 7769 3791 39764 34079 13306 15600 44618 18596 10294 9076 18718 10271 7723 15282 33917 12774 13702 19004 ALPHA-TOCOPHEROL (M+H)+ 83943 44582 94408 63045 46465 103075 38175 32714 51265 30065 25958 117524 105022 79707 58738 142073 81787 56733 54295 53695 67353 79979 101680 123937 91410 61130 ASPARAGINE (M+H)+ 5246 8538 17194 6556 4809 5242 15258 12241 21740 11388 10695 3178 17887 11122 9351 6351 8422 8797 17463 6289 5760 16119 3712 10676 6470 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 62676 75386 79787 92177 47643 51896 87166 135143 69920 114460 77054 65635 99711 60647 88417 87684 83106 111186 180499 156934 94036 89348 63669 70484 58474 66063 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 791753 879681 1113959 1170586 545407 723369 1123703 1186583 863371 1269674 844397 761165 1100557 741496 990927 1154369 790999 1421021 2147092 1755758 996943 1019862 674761 861197 740213 694888 BUTYRYLCARNITINE (*) (M+H)+ 71147 131582 210502 283443 68482 207595 462384 264707 165863 111795 123093 361402 95678 1012594 52331 106407 135224 129651 75419 114103 115379 117015 119755 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 53816 116225 72009 124504 83677 45041 115607 88290 134233 316252 282271 155127 100081 186439 245771 111071 117756 354837 661607 259938 97883 146604 88661 157679 109102 207735 CAFFEINE (M+H)+ 288927 4270739 4215827 665558 13362 2378170 76576 88657 2607656 3557367 9913192 4141202 1199914 6809760 8204797 334252 2245914 876195 5965556 3947803 2028586 1943927 2608366 455004 CAFFEINE (M+NA)+ 7102 81647 81423 16095 2023 54055 57270 69063 176230 89620 26850 134044 156824 8042 47104 19298 110777 75495 46574 39309 51343 2332 9932 CALCIDIOL (M+H)+[-H2O] 19153 20006 17175 14913 20433 12941 17673 15300 18762 16391 15105 18361 21851 14444 29614 34055 16409 23786 24262 34875 21931 28121 29831 33204 CARNITINE (M+H)+ 935696 1425118 230924 1029183 1472349 1837826 839029 433142 698016 57303 340499 114471 241110 47271 636684 23432 148290 24829 37691 240769 25887 56277 9955 12145 58623 8537 CHOLESTEROL (M+H)+[-H2O] 331162 85163 92509 93391 77970 291071 54657 104916 41405 62054 36263 75180 71507 158428 53964 71919 156910 44492 44576 18363 67202 59971 72480 141676 188319 51216 CHOLINE PHOSPHATE (M+H)+ 22879 51377 23684 45033 42434 24439 23595 49734 43359 44384 35776 32663 95128 43002 46490 61738 41020 33308 73376 62478 37536 37102 49814 42407 25224 24512 CITRIC ACID (M+NA)+ 283889 249209 222733 309571 246138 321497 269731 327061 292491 376587 362360 281304 216366 295547 388005 298162 313035 208087 369992 300541 287565 241524 228119 285662 330274 494152 CYSTATHIONINE (M+H)+ 20764 20438 16871 18053 17207 20707 39531 24580 19435 13613 13952 18045 30823 20515 20425 18053 28691 17070 23297 17019 14383 21020 21575 15746 15404 15565 CYSTATHIONINE (M+NA)+ 5430 4810 4711 3602 3779 5991 4781 6785 4742 6316 5197 4304 6755 8128 6662 7818 5370 6515 5204 5785 6131 5229 7494 6871 7128 CYSTEIC ACID (M+H)+ 3889 13902 6719 5490 19721 14280 11379 12736 6276 8466 7619 6112 5933 10236 12758 9643 12675 7539 3518 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 695 1379 1394 2514 1893 2999 1383 1760 727 2187 3025 1933 2952 1676 2067 1849 1478 2321 1972 3153 1423 601 3638 2626 2053 DECANOYLCARNITINE (*) (M+H)+ 2262515 5402798 635228 1592223 891641 1085414 11000000 1153825 1085842 2363035 1259486 1379856 2023242 1114102 4335812 565088 1008154 2624511 504708 777620 1016631 2693114 863939 1676157 2093392 1561039 DECENOYLCARNITINE (*) (M+H)+ 1106081 1381965 329123 545409 690740 540090 2138051 593620 483726 1128060 787296 928467 908429 646819 1859566 333048 504735 619541 247523 368647 403594 392864 386859 905593 958826 741732 DESMOSTEROL (M+H)+[-H2O] 12294 8224 5736 5978 4354 6968 4094 7965 3212 2463 6090 8503 9502 6257 2087 3477 1274 4453 6607 6112 4792 5296 6395 DETHIOBIOTIN (M+H)+[-H2O] 13559 6420 15519 56777 33924 DODECENOYLCARNITINE (*) II M+ 243628 160669 107150 61709 101449 112136 91388 145383 279032 310890 179394 94155 75862 124538 77330 158147 126734 94800 105232 152298 66524 56283 89790 108761 72792 DODECENOYLCARNITINE (*) M+ 98474 279048 12468 72188 57772 55224 210960 42079 58980 119785 103039 71026 85012 72942 273475 55350 55475 133764 23850 33512 37302 69355 32913 80928 85489 78482 DUMP (M+H)+ 3376 5624 4677 16148 5809 14655 6204 3696 7514 5473 5772 7553 4232 6951 9057 9626 5561 1506 3951 EICOSANOYLCARNITINE (*) (M+H)+ 21954 38506 69018 184616 216598 133240 167489 59184 58290 41999 40603 16685 23811 20688 17429 18285 17800 22893 16264 10810 20269 16602 15334 26170 23376 31814 EICOSATRIENOYLCARNITINE (*) M+ 14982 19956 28671 18065 18921 23577 34999 26204 33351 32717 33024 24349 20448 14981 18091 13659 21290 20906 17444 19360 22668 17402 22100 24000 26327 30616 EICOSENOYLCARNITINE (*) (M+H)+ 125233 52187 37581 60720 198377 EPIBRASSINOLIDE [ISTD] (M+H)+ 3240844 3598665 3126674 3244711 3125465 3273926 3521568 3150012 3133135 3154441 3171527 3082409 3081651 3051770 3278229 3063777 3177160 3322048 3364067 3439345 3262724 3259144 3218401 3320359 3192830 3391638 EPIBRASSINOLIDE [ISTD] (M+NA)+ 2342716 2511824 2250226 2257400 2243696 2312346 2544493 2209482 2226483 2281770 2286959 2249132 2293764 2235265 2368416 2261313 2274540 2420783 2431779 2372867 2326847 2390165 2270191 2358053 2317522 2337174 GALACTURONIC ACID (M+NA)+[-H2O] 3471 7270 5162 11934 9652 8955 13266 16242 7971 17715 25101 10526 5381 25098 26399 13242 9590 GLUCOSE (M+NA)+ 73340 142512 12201 114743 86045 269021 103702 97455 108991 31428 39030 52646 57735 90587 160598 25384 137249 66089 22144 59867 51092 37759 53548 25753 30008 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 19010 13235 14853 3586 4453 5882 9930 29100 4371 24248 17849 6370 8138 63931 50118 4077 5580 28763 19071 8905 3808 22808 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 348034 273018 284476 90936 22131 117183 109878 203806 553268 125315 461502 361218 145197 160008 961458 96154 787733 74910 135132 512729 328815 151899 81388 85323 131054 385516 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 199661 148428 158423 53535 68962 74975 113212 329490 77627 252148 200527 77820 87979 636889 58015 512180 39857 81213 331900 193218 84258 45279 52092 74822 205429 GLYCOCHOLIC ACID (M+H)+[-H2O] 17908 18463 17300 11163 17398 67693 29588 42399 61690 49846 12118 3232 6928 25410 16285 47812 14870 87913 67377 13425 37737 10770 11423 45622 GUANINE (M+H)+ 13168 16335 19392 17658 16730 42512 21332 23132 24171 22495 29877 32885 36446 30207 30730 24255 37656 27631 23898 26485 22870 19300 18428 18589 16117 HEXANOYLCARNITINE (*) M+ 270145 410086 155590 193725 130047 197183 1089052 236171 269134 381843 197053 278925 355329 196146 575128 100918 225183 257956 121493 182139 128668 295061 202229 194104 333809 254094 HIPPURIC ACID (M+H)+ 329948 452336 620996 782445 702221 195395 76225 361065 560016 818148 1601001 306814 84881 544330 1267172 687002 354806 524590 206143 924841 206167 405420 272410 354895 472922 399587 HIPPURIC ACID (M+NA)+ 617513 818031 1139396 1482972 1274980 353525 664329 1064826 1482787 3067048 575534 1023085 2343792 1328562 674499 978622 1754877 761520 502138 656460 849193 761031 HOMOGENTISIC ACID (M+H)+ 188241 267018 378274 196632 349334 678388 563134 499730 331987 134055 64298 480229 492261 179172 169298 294039 296997 176704 248846 554699 403638 698124 550099 94145 424412 539040 HYPOXANTHINE (M+H)+ 174678 119195 229461 977659 331455 77903 101754 474041 182585 229484 333665 330832 167627 237792 295576 372384 118907 224947 240290 224338 266981 209050 257168 138922 187134 IBUPROFEN (M+NA)+ 150702 172005 116162 100443 358029 239075 222485 411523 314685 143980 620121 36800 156301 48471 2368342 223800 5474252 136268 INDOLE-3-ACETALDEHYDE (M+H)+ 83335 17844 70286 119463 6909 58341 87347 67422 170732 16234 43477 221067 67537 189068 2808 76229 87281 377733 39569 8414 98534 44795 975 101731 INDOLE-3-ACETIC ACID (M+H)+ 599825 379984 446433 425928 373937 436113 352376 309292 465009 337734 352463 INDOLE-3-ACETIC ACID (M+NA)+ 204060 202784 590713 153219 256258 371232 231987 188050 435092 413350 381759 245167 231832 256001 256374 212004 414163 354198 215771 307991 243011 204803 457195 334897 341522 210747 ISO-BUTYRYLCARNITINE (*) (M+H)+ 118446 143902 399352 248846 300270 204536 233077 385261 539731 529100 300094 188197 297266 411864 818182 124335 351726 258328 303070 356754 159223 180297 299428 180914 218946 167577 ISOLEUCINE (M+H)+ 61900000 33800000 39400000 39600000 56900000 37000000 34000000 66700000 42600000 35100000 34800000 65700000 39600000 30200000 52100000 59400000 38800000 60100000 60200000 29200000 33700000 48500000 47600000 51000000 26800000 44600000 ISOVALERYLCARNITINE (*) (M+H)+ 555446 524405 698071 287420 428168 372075 900036 794960 965233 838245 721287 469778 634312 524234 684206 702677 602295 770745 560284 709140 929609 646051 545405 857113 527097 465440 KYNURENIC ACID (M+H)+ 68405 55868 87612 72175 84847 57590 39990 55387 70494 103260 102781 73829 62756 82862 58622 62852 76824 48078 49473 53516 114486 73375 97280 82577 110194 KYNURENINE (M+H)+ 1191696 1146884 974998 1076463 826754 783077 576991 911243 1230257 1462418 2024316 1021412 1214795 1066217 1134570 1070392 1231486 1113099 833721 1211283 1149630 703040 1119842 1496591 1420178 1249459 KYNURENINE (M+NA)+ 31811 33825 24598 38146 25245 18856 27693 35193 41810 55856 30143 32969 30579 34929 31735 35748 31967 25601 40712 38226 20008 27349 42204 41637 32886 L-ARGININE (M+H)+ 6648 8097 4707 15549 7366 11527 5366 3732 10854 4483 12231 6098 15378 8436 14832 7071 12690 4948 4157 8892 9409 4972 5201 4590 15264 4355 L-ARGININE (M+NA)+ 7734 11086 9997 14856 10911 11351 7890 7214 8934 9283 10069 9442 11515 11250 12462 11520 8528 8411 8520 7323 7819 7397 7924 8135 10341 L-HISTIDINE (M+H)+ 723 1390 2013 1624 1779 2687 1679 998 2167 3667 1177 4229 1852 1388 1370 1986 1556 1912 837 1493 3160 2602 L-HISTIDINE (M+NA)+ 6690 16424 28655 22869 18708 12730 11203 9413 8851 1439 5095 4192 4062 4468 3507 4504 4291 2682 3867 3585 3184 L-METHIONINE SULFOXIMINE (M+NA)+ 93431 117852 153535 87875 487037 397138 80257 59233 89647 332781 309404 104190 374454 350313 250175 146321 97139 290950 667260 169058 197562 119154 194423 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 5261670 5549684 4769297 4965922 4836093 5253242 5187539 4637231 4413107 4710347 4469095 4971992 4632863 4985938 5109773 4932829 4755421 4842874 5100857 5170691 4635991 5327299 5241346 4988124 4997819 5101562 LAUROYLCARNITINE (M+H)+ 501100 1040706 204524 320752 277811 362659 1736243 352534 414447 770343 574173 514488 633552 419692 1204269 245620 366077 807998 268974 369396 399640 858309 247214 668226 618545 827098 LEUKOTRIENE B4 (M+H)+ 5237 4467 6098 5460 4468 6188 3725 6259 6719 6781 8612 9145 6360 5960 6588 5626 5924 6993 6288 5980 8945 4047 4560 6302 6697 LINOLEOYLCARNITINE (*) (M+H)+ 709892 689403 574365 516270 871296 664687 1561844 1013686 1352533 1560041 2422806 1746013 992883 1251685 2044267 700460 1458198 1007575 1137690 950388 1907854 630699 868310 1427357 1399567 2638400 LYSINE (M+H)+ 39002 34121 46695 42252 43006 38594 37973 49711 53082 53323 46381 46265 53377 42817 45233 40245 44009 49824 48979 49469 48713 37308 46866 47382 37071 42356 METHIONINE (M+H)+ 2773679 2914806 3597557 3120155 2924503 2412401 2638396 3080537 3738686 3421660 3736167 3693234 3932998 3356930 3496591 2784020 3828335 3190551 3298131 3240639 3658038 2756580 2863236 3169564 3609936 3099504 METHYL BETA-D-GALACTOSIDE (M+NA)+ 226652 91855 229040 118274 89410 83766 50566 90936 28461 96635 78504 75904 167702 204726 126453 80997 179291 148748 159272 169635 147553 76076 140382 131763 135822 126723 MYRISTOYLCARNITINE (*) (M+H)+ 350876 860450 456471 595245 522984 738128 2244448 588237 602788 734382 599272 354917 419119 286628 560345 192568 393785 487861 359943 400652 415237 607562 225203 432732 385939 749704 N-ACETYL-DL-METHIONINE (M+NA)+ 18654 11052 9392 13368 13431 12117 15078 10856 21573 17311 24883 13771 16897 12947 22844 N-ACETYL-DL-SERINE (M+H)+[-H2O] 209244 206739 131586 119501 167036 189117 125303 215769 199476 198706 149996 206917 172409 162806 191703 163372 141311 147020 220024 215870 230984 204315 133184 137444 162956 191713 N-ACETYL-L-PHENYLALANINE (M+NA)+ 3419 3290 2505 6960 6684 8915 6152 3449 3925 6106 5758 6001 6475 2744 3270 4546 4685 2154 N-CYCLOHEXYLFORMAMIDE (M+H)+ 39456 47099 45935 55932 53028 52717 46063 40626 32972 31472 35343 58125 59358 54434 52664 54376 41571 31289 21132 30323 39098 40779 42566 38620 40076 37913 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 24357 28883 26440 31936 31245 30950 26879 20096 16977 18700 30906 28987 28678 25655 25803 22483 17218 11977 16018 22526 23535 23750 22581 22464 22759 NICOTINAMIDE (M+H)+ 141160 112051 99206 49597 30507 56327 172503 338769 79804 100705 247461 149389 80886 62613 112880 68522 59767 99165 210378 55796 134316 86756 67702 77028 OCTANOYLCARNITINE (*) (M+H)+ 1493669 3201977 448344 955791 532152 647020 8967179 747739 624730 1481194 744679 879228 1285847 692423 2745868 323494 667375 1258769 349124 456764 527986 1538029 584076 987417 1314474 863082 OCTENOYLCARNITINE (*) M+ 857700 945852 574826 731581 682539 513168 750044 1421170 1755392 2039150 1204624 2874401 1341906 1399080 2334748 848089 1015216 1194240 284841 923140 631460 1020858 1604157 1010695 1822979 913036 OLEIC ACID (M+H)+ 38377 39032 39955 26932 81802 59088 49446 39107 60246 40556 57270 66314 59102 51081 38409 41785 74018 58793 56319 41700 45643 46919 54684 38598 3555 OLEIC ACID (M+NA)+ 85402 106258 84275 65981 84211 95813 51252 79166 30669 53376 27706 49040 47227 55948 66600 56049 43326 40193 42944 73926 52232 59446 67509 37364 OLEOYL-GLYCEROL (M+H)+[-H2O] 25256 31914 33195 21987 19324 21579 42522 24991 27966 18912 17858 11138 18088 13177 18789 18422 22654 30277 34936 25130 19457 25307 46118 21055 30983 23242 OLEOYL-GLYCEROL (M+NA)+ 331314 473543 610257 197243 190589 263682 612582 254569 329625 218427 241107 178929 197675 126171 238435 325251 177189 331808 439938 512909 168506 267304 317789 230875 148398 263233 OLEOYLCARNITINE (*) (M+H)+ 693316 797287 757983 732973 709952 740498 1817554 1311070 1644809 1730980 2390645 1313414 1167604 1433043 2011826 792109 1732143 1552029 1645016 1071139 2371832 985367 1311482 1535485 1519625 3091394 OMEPRAZOLE (M+H)+ 1794342 ORNITHINE (M+H)+ 12116 9339 13681 17316 8796 9410 6537 13675 11455 14595 17681 9921 15029 17800 15934 15770 12161 13116 11599 8976 16736 6402 11798 13720 15667 12471 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 43222 45290 178206 128485 148942 380784 1119753 PALMITOLEYLCARNITINE (*) M+ 454183 910764 753831 1090835 1140986 1172543 2837194 926280 895121 646632 582472 331970 426030 438390 695843 218386 449195 450219 301917 215073 669961 481153 420128 509017 434814 1167560 PALMITOYLCARNITINE (M+H)+ 674315 1379067 2273992 3370028 4240749 3641815 4438138 1772879 1595469 1275247 1236385 767666 634799 441035 646542 382539 730691 707516 669267 680432 800997 681670 595195 734219 668295 1104562 PANTOTHENIC ACID (M+H)+ 87675 99443 228997 96986 122952 75656 79240 148373 334257 74781 97154 293731 118761 106969 180618 154480 134227 104834 137597 169934 170182 87382 105561 189483 127056 104949 PANTOTHENIC ACID (M+NA)+ 64636 92119 209619 87876 106204 60711 76110 125012 168749 62477 89955 271515 111865 90217 152556 63571 124136 68367 71507 95211 42596 78452 95763 90548 115296 101081 PHENYLALANINE (M+H)+ 49428 67809 42626 606838 116587 705942 44960 54603 87649 25993 502099 42817 41386 37464 27653 524520 42629 66690 96519 20037 83380 47281 64981 32866 493731 501824 PIPECOLIC ACID (M+H)+ 573300 489554 955950 460061 493995 520393 313617 428362 515535 469234 850990 596189 416092 682598 433014 993014 551918 1819158 404666 1113904 594686 830113 1252542 555167 644599 PROPIONYLCARNITINE (*) (M+H)+ 304365 370015 549531 335085 328994 243128 455094 483767 900829 619935 571387 438299 534096 437564 509151 168220 688707 568834 154677 960843 155828 629503 525505 505256 630802 442990 RAFFINOSE (M+NA)+ 15993 17550 11119 12950 3944 4334 3960 9279 39825 4358 7891 41427 8822 4176 2403 7389 2738 2459 2799 7504 2597 8236 1891 4178 5598 RIBOFLAVIN (M+H)+ 23058 8579 133246 6052 8056 9252 6515 98594 9484 9776 24486 8448 7565 11332 37411 15182 10127 10057 21472 22661 6992 12110 14782 18412 10809 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 15629 12585 8985 12705 4791 4236 7781 21898 18220 18476 14914 19479 8759 5803 7444 13555 17556 6090 9125 16292 9640 10920 12511 24840 11556 SALICYLURIC ACID (M+H)+ 4299 12702 65711 167453 50455 SALICYLURIC ACID (M+NA)+ 3424 7880 38773 102789 4765 954 7152 1003 2879 29397 4953 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 66915 70146 162978 64275 81311 140284 259676 84464 128587 30545 131331 140689 116717 61191 92733 198682 96556 44021 97384 59276 587424 259865 73932 31263 50373 45037 SPERMIDINE (M+H)+ 44826 39167 30169 52634 42960 25643 21830 110950 62524 28532 37887 75123 47358 28607 18649 42736 32284 21265 34625 43286 20644 66170 37368 34211 51584 31155 SPERMINE (M+H)+ 15872 15947 11532 28715 12108 8648 9312 77250 22478 11004 16147 32124 21556 13639 10539 29502 13636 12769 12336 20170 25755 13769 10781 20349 13853 SPHINGANINE (M+H)+ 124592 216259 263708 1459668 17200000 683732 476268 151553 2263490 72608 110704 903468 80781 30449 38728 40911 60518 48026 66635 95389 33060 39355 36710 36760 35800 62057 SPHINGOSINE (M+H)+ 38386 34166 12236 35671 12090 7261 21314 21633 506839 22929 49405 5859 66475 18162 19744 40298 47059 37097 58005 102217 25385 36239 25745 20451 22003 54303 SPHINGOSINE (M+H)+[-H2O] 25540 23658 9876 26692 16605 16340 316532 15831 34204 360772 45666 13987 14184 26191 26320 38712 66645 24869 18612 14651 16716 38399 STEAROYLCARNITINE (*) (M+H)+ 67733 74138 77595 64353 75134 68691 244992 130861 220910 198234 289073 136489 152195 124827 143437 104693 202735 227389 209784 138520 182061 186407 130359 218280 164216 314309 SUBERIC ACID (M+NA)+ 39620 40718 35505 43651 24019 44973 29675 41813 36976 29335 34467 42262 43390 33567 55597 33770 33723 40263 47857 39372 51606 54595 37552 85496 63808 48085 SULFADIMETHOXINE (M+H)+ 1661919 1364444 1405922 1311857 1376435 1336252 1136089 1232878 1254920 1180179 1093789 1251448 1359176 1415348 1557456 1173700 1164095 1162202 1171509 1086141 1144873 1069534 1075685 1015928 1039275 1000166 SULFADIMETHOXINE (M+NA)+ 667781 597361 606547 568408 579717 585985 551294 536653 560534 496977 494764 526651 591721 607688 482961 529739 522127 540340 541092 489669 533952 504913 479530 462476 488181 455453 TAUROLITHOCHOLIC ACID (M+H)+ 78752 44547 127647 77249 97115 111698 122662 109002 144302 92895 128826 36742 33945 42890 92650 92927 64441 71344 92142 97864 42406 42514 104698 58994 65789 TETRADECADIENOYLCARNITINE (*) M+ 294601 443592 109016 182635 309099 279266 685075 202584 240490 462423 316350 491226 310056 321697 815436 149233 176354 307498 80690 187492 261486 201128 108581 445168 370940 624293 TETRADECENOYLCARNITINE (*) M+ 765093 1223266 352584 493570 576077 713577 1991639 676142 723091 1161064 890413 741318 740320 764700 1898107 338251 493013 889321 282659 464774 701975 640985 380104 951596 870493 1849654 THEOBROMINE (M+H)+ 1108033 887057 1169529 4847373 206791 565652 1050408 4484793 800223 1750942 2052147 1246617 3391476 420911 258296 202018 1087699 890023 897585 673383 793203 THEOPHYLLINE (M+H)+ 655191 676318 59219 356310 22008 312093 380542 1278749 515840 171728 1224051 4970797 46743 277967 636874 901154 527223 359644 1233399 439296 124113 THEOPHYLLINE (M+NA)+ 26824 216799 209693 32923 40187 132209 82739 62777 131017 113664 333815 172013 119227 338428 233721 23416 100868 36164 53947 234044 170049 115884 147566 141389 28485 83234 TRYPTOPHAN (M+H)+ 23100000 22700000 24600000 20900000 22300000 19600000 21000000 25400000 30400000 25100000 29700000 20300000 27500000 23500000 21000000 23900000 28400000 28400000 19900000 26000000 26400000 20800000 22800000 28200000 25000000 21100000 TRYPTOPHAN (M+NA)+ 667510 618253 632655 753801 616261 534764 602494 674433 729132 682629 879135 629890 826939 655000 611973 795953 732299 711679 564718 721312 787735 598176 673401 755196 630894 611406 TYROSINE (M+H)+ 7190344 8302391 4079234 9587470 6840782 7495478 8152956 10200000 9962318 11700000 11700000 10300000 13300000 9345012 10100000 7882626 11300000 10100000 10600000 9115757 8629797 7699642 10800000 9386214 9807419 8282956 URIC ACID (M+H)+ 2631441 2611528 2995395 2390542 2189029 2763165 2696472 3142891 3009321 3040919 2652832 2408563 2574504 2876822 2521456 2666333 3248060 2357832 2415630 2436285 2390433 2376153 2683311 3421772 2373620 3727037 URIDINE (M+H)+ 15964 20496 16835 13398 16996 18498 9681 9134 14909 26330 19779 29062 15057 24748 19705 20692 22497 23082 17181 21061 30842 19223 30606 28185 22594 22435 URIDINE (M+NA)+ 39384 47329 45782 59046 57202 39468 30541 40286 50316 48544 56095 74921 41058 55712 37706 59416 52176 56719 41810 51248 103096 49033 66502 81297 47449 53304 VALINE (M+H)+ 5831689 5896313 8359944 7761750 5360533 7505138 8609382 8845394 8227170 5904862 6498159 7535650 7647560 7443149 5908247 7013354 10800000 7972023 9126072 7218905 8216210 7848194 7154230 7305368 7426531 7167444 VALINE (M+NA)+ 32758 32703 49916 44385 34013 45289 34723 42757 50365 29862 38133 51159 41838 43402 30403 36436 48615 40322 51421 31708 69850 52007 49748 39737 51663 44023 XANTHOSINE (M+H)+ 3367 3284 1962 1745 1300 1320 1661 2509 1206 2196 1634 1330 3048 1800 1354 2183 2383 2956 2144 789 1546 7242 2264 3120 XANTHURENIC ACID (M+H)+ 15363 14547 34295 5996 16271 15704 15480 33320 20277 22197 27299 5168 21245 28075 17200 35557 37056 14819 23974 13435 ZEATIN [ISTD] (M+H)+ 2070118 2079636 2015106 1995405 2001990 2045454 2074482 1511219 2018552 1993993 2016589 2067702 1882261 2053407 2005149 2006269 1989631 2024149 2014434 2046823 1741951 2117730 1998418 1480622 1452685 1936449 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-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 101.047 0.958 535 1-METHYLADENOSINE (M+H)+ 281.113 3.022 27476 1-METHYLXANTHINE (M+H)+ 166.048 2.481 80220 1-METHYLXANTHINE (M+NA)+ 166.048 2.498 80220 16:0 LYSO PC (M+H)+ 495.334 22.266 460602 16:0 LYSO PC (M+NA)+ 495.334 22.301 460602 16:0-18:0 PC (M+H)+ 761.595 25.533 18631368 18:0 LYSO-PE (M+H)+ 481.318 22.66 9547068 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 118.063 3.418 853180 24:0 SM (D18:1/24:0) (M+NA)+ 814.693 27.813 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.345 22.793 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+H)+ 182.056 3.647 440177 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.036 0.911 439774 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.037 4.845 101 3-METHOXYTYROSINE (M+H)+ 211.085 1.983 9307 3-METHYLXANTHINE (M+H)+ 166.052 2.477 70639 4-PYRIDOXIC ACID (M+NA)+ 183.052 1.891 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.047 4.997 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.09 4.483 439176 ACETYLCARNITINE (M+H)+ 203.115 0.902 18230 ADENOSINE (M+H)+ 267.095 1.765 60961 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.062 0.921 6083 ALPHA-TOCOPHEROL (M+H)+ 430.381 24.582 14985 ASPARAGINE (M+H)+ 132.052 0.647 6267 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.278 23.105 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.278 23.107 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.867 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 643.498 23.258 46891735 CAFFEINE (M+H)+ 194.082 5.953 2519 CAFFEINE (M+NA)+ 194.082 5.95 2519 CALCIDIOL (M+H)+[-H2O] 400.331 22.591 5283731 CARNITINE (M+H)+ 161.104 0.616 10917 CHOLESTEROL (M+H)+[-H2O] 386.356 24.615 5997 CHOLINE PHOSPHATE (M+H)+ 183.065 0.623 1014 CITRIC ACID (M+NA)+ 192.027 1.023 311 CYSTATHIONINE (M+H)+ 222.066 0.634 439258 CYSTATHIONINE (M+NA)+ 222.065 0.636 439258 CYSTEIC ACID (M+H)+ 187.017 0.639 72886 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.106 0.665 13804 DECANOYLCARNITINE (*) (M+H)+ 315.242 15.191 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.226 13.843 57357170 DESMOSTEROL (M+H)+[-H2O] 384.34 24.238 439577 DETHIOBIOTIN (M+H)+[-H2O] 214.134 8.143 445027 DODECENOYLCARNITINE (*) II M+ 342.264 16.733 53481671 DODECENOYLCARNITINE (*) M+ 342.265 16.438 53481671 DUMP (M+H)+ 308.044 0.959 65063 EICOSANOYLCARNITINE (*) (M+H)+ 455.396 22.043 53477833 EICOSATRIENOYLCARNITINE (*) M+ 422.323 21.174 87076458 EICOSENOYLCARNITINE (*) (M+H)+ 453.379 21.821 71464507 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.346 19.979 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.346 19.978 115196 GALACTURONIC ACID (M+NA)+[-H2O] 194.043 0.736 84740 GLUCOSE (M+NA)+ 180.063 0.749 5793 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.312 20.461 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.315 20.46 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.315 20.46 9548796 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.309 18.817 10140 GUANINE (M+H)+ 151.048 0.844 764 HEXANOYLCARNITINE (*) M+ 260.187 6.949 3246939 HIPPURIC ACID (M+H)+ 179.059 4.842 464 HIPPURIC ACID (M+NA)+ 179.059 4.843 464 HOMOGENTISIC ACID (M+H)+ 168.04 2.085 780 HYPOXANTHINE (M+H)+ 136.039 1.077 790 IBUPROFEN (M+NA)+ 206.131 18.991 114864 INDOLE-3-ACETALDEHYDE (M+H)+ 159.069 1.717 800 INDOLE-3-ACETIC ACID (M+H)+ 175.064 8.505 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.064 8.504 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.775 168379 ISOLEUCINE (M+H)+ 131.095 1.496 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.163 4.511 169235 KYNURENIC ACID (M+H)+ 189.043 5 3845 KYNURENINE (M+H)+ 208.085 2.163 161166 KYNURENINE (M+NA)+ 208.084 2.161 161166 L-ARGININE (M+H)+ 174.111 0.605 6322 L-ARGININE (M+NA)+ 174.111 0.59 6322 L-HISTIDINE (M+H)+ 155.069 0.528 6274 L-HISTIDINE (M+NA)+ 155.069 0.6 6274 L-METHIONINE SULFOXIMINE (M+NA)+ 180.059 0.645 89034 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.085 3.576 16217285 LAUROYLCARNITINE (M+H)+ 343.273 17.79 168381 LEUKOTRIENE B4 (M+H)+ 336.227 20.804 5280492 LINOLEOYLCARNITINE (*) (M+H)+ 423.336 20.84 6450015 LYSINE (M+H)+ 146.106 0.51 5962 METHIONINE (M+H)+ 149.051 0.961 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.078 0.663 94214 MYRISTOYLCARNITINE (*) (M+H)+ 371.304 19.738 3413344 N-ACETYL-DL-METHIONINE (M+NA)+ 191.063 4.089 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.052 0.896 65249 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.091 7.786 74839 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.099 7.985 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.1 7.985 13017 NICOTINAMIDE (M+H)+ 122.047 1.081 936 OCTANOYLCARNITINE (*) (M+H)+ 287.211 11.598 123701 OCTENOYLCARNITINE (*) M+ 286.203 9.472 71464472 OLEIC ACID (M+H)+ 282.255 22.537 445639 OLEIC ACID (M+NA)+ 282.256 22.536 445639 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.288 22.727 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.293 22.727 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.352 21.389 6441392 OMEPRAZOLE (M+H)+ 345.116 11.26 4594 ORNITHINE (M+H)+ 132.09 0.513 6262 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 327.096 2.257 83944 PALMITOLEYLCARNITINE (*) M+ 398.327 20.314 71464547 PALMITOYLCARNITINE (M+H)+ 399.335 21.174 11953816 PANTOTHENIC ACID (M+H)+ 219.111 3.27 6613 PANTOTHENIC ACID (M+NA)+ 219.111 3.264 6613 PHENYLALANINE (M+H)+ 165.078 2.454 6140 PIPECOLIC ACID (M+H)+ 129.077 0.92 849 PROPIONYLCARNITINE (*) (M+H)+ 217.131 1.598 107738 RAFFINOSE (M+NA)+ 504.16 0.66 439242 RIBOFLAVIN (M+H)+ 376.141 7.687 493570 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.12 1.484 439155 SALICYLURIC ACID (M+H)+ 195.057 6.29 10253 SALICYLURIC ACID (M+NA)+ 195.054 6.29 10253 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.101 0.67 439285 SPERMIDINE (M+H)+ 145.158 0.518 1102 SPERMINE (M+H)+ 202.216 0.519 1103 SPHINGANINE (M+H)+ 301.297 20.7 644260 SPHINGOSINE (M+H)+ 299.283 20.268 5280335 SPHINGOSINE (M+H)+[-H2O] 299.282 20.271 5280335 STEAROYLCARNITINE (*) (M+H)+ 427.367 21.735 52922056 SUBERIC ACID (M+NA)+ 174.091 8.347 10457 SULFADIMETHOXINE (M+H)+ 310.075 9.413 5323 SULFADIMETHOXINE (M+NA)+ 310.075 9.412 5323 TAUROLITHOCHOLIC ACID (M+H)+ 483.312 21.745 439763 TETRADECADIENOYLCARNITINE (*) M+ 368.281 17.712 53481681 TETRADECENOYLCARNITINE (*) M+ 370.297 18.822 22833575 THEOBROMINE (M+H)+ 180.065 3.482 5429 THEOPHYLLINE (M+H)+ 180.065 4.416 2153 THEOPHYLLINE (M+NA)+ 180.065 4.452 2153 TRYPTOPHAN (M+H)+ 204.09 3.575 6305 TRYPTOPHAN (M+NA)+ 204.089 3.568 6305 TYROSINE (M+H)+ 181.074 1.297 6057 URIC ACID (M+H)+ 168.028 0.996 1175 URIDINE (M+H)+ 244.069 1.353 6029 URIDINE (M+NA)+ 244.07 1.357 6029 VALINE (M+H)+ 117.079 0.864 6287 VALINE (M+NA)+ 117.078 0.861 6287 XANTHOSINE (M+H)+ 284.074 2.312 64959 XANTHURENIC ACID (M+H)+ 205.038 4.601 5699 ZEATIN [ISTD] (M+H)+ 219.113 3.87 449093 METABOLITES_END #END