#METABOLOMICS WORKBENCH araskind_20170619_134528 DATATRACK_ID:1028 STUDY_ID:ST000725 ANALYSIS_ID:AN001137 PROJECT_ID:PR000522 VERSION 1 CREATED_ON July 2, 2017, 10:04 pm #PROJECT PR:PROJECT_TITLE Metabolome, body composition, and muscle performance in children PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Examining potential relationships between metabolome, body composition, and PR:PROJECT_SUMMARY muscle performance in children PR:INSTITUTE University of Kansas PR:DEPARTMENT Health, Sport, and Exercise Sciences PR:LABORATORY Herda Lab PR:LAST_NAME Herda PR:FIRST_NAME Trent PR:ADDRESS Lawrence, KS PR:EMAIL t.herda@ku.edu PR:PHONE 785-864-2224 #STUDY ST:STUDY_TITLE Metabolome, body composition, and muscle performance in children ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The purpose of this study is to determine potential relationships between plasma ST:STUDY_SUMMARY metabolome patterns and body composition in addition to muscle quality and ST:STUDY_SUMMARY muscular performance in children. Children ages 8 to 10 will complete body ST:STUDY_SUMMARY composition testing including BMI and skin fold measurements. An ultrasound ST:STUDY_SUMMARY machine will be used to determine cross-sectional area and echo intensity in the ST:STUDY_SUMMARY vastus lateralis and rectus femoris muscles as a measure of muscle quality. ST:STUDY_SUMMARY Isokinetic leg extension strength, power, and fatigability will be determined ST:STUDY_SUMMARY from a series of maximal knee extensions using an isokinetic dynamometer. An ST:STUDY_SUMMARY untargeted metabolomics test will be used on a single plasma sample from each ST:STUDY_SUMMARY subject in order to examine plasma metabolome 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 12 ST:TOTAL_SUBJECTS 11 #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 SU0017646 S00027740 gender:Male BMI=22.67 SUBJECT_SAMPLE_FACTORS SU0017647 S00027741 gender:Male BMI=15.94 SUBJECT_SAMPLE_FACTORS SU0017648 S00027742 gender:Male BMI=16.53 SUBJECT_SAMPLE_FACTORS SU0017649 S00027743 gender:Male BMI=16.09 SUBJECT_SAMPLE_FACTORS SU0017650 S00027744 gender:Female BMI=16.61 SUBJECT_SAMPLE_FACTORS SU0017651 S00027745 gender:Female BMI=25.56 SUBJECT_SAMPLE_FACTORS SU0017652 S00027746 gender:Female BMI=17.82 SUBJECT_SAMPLE_FACTORS SU0017653 S00027747 gender:Male BMI=15.51 SUBJECT_SAMPLE_FACTORS SU0017654 S00027748 gender:Male BMI=16.09 SUBJECT_SAMPLE_FACTORS SU0017655 S00027749 gender:Female BMI=18.14 SUBJECT_SAMPLE_FACTORS SU0017656 S00027750 gender:Male BMI=15.35 #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 S00027740 S00027741 S00027742 S00027743 S00027744 S00027745 S00027746 S00027747 S00027748 S00027749 S00027750 Factors gender:Male gender:Male gender:Male gender:Male gender:Female gender:Female gender:Female gender:Male gender:Male gender:Female gender:Male 1-METHYLADENOSINE (M+H)+ 20125 14070 15488 9725 9460 15482 10312 10754 14558 11354 12047 1-METHYLXANTHINE (M+H)+ 1899726 2080067 2157346 1893305 2069199 1899625 1966794 2417199 1755109 1848905 1860649 1-METHYLXANTHINE (M+NA)+ 27750 30277 31392 26927 29581 27861 27077 35333 24442 23698 27202 16:0 LYSO PC (M+H)+ 12700000 18100000 15700000 17600000 26500000 14400000 18500000 18800000 15700000 14300000 14700000 16:0 LYSO PC (M+NA)+ 3603830 4080817 4054814 4037949 4446465 4005575 4419253 4081302 3804699 3879740 3835848 16:0-18:0 PC (M+H)+ 178630 331554 186214 207066 407568 168144 229914 283165 157309 156733 183786 18:0 LYSO-PE (M+H)+ 103281 138699 131736 140827 192607 94414 145294 109814 134112 96007 112967 18:0 LYSO-PE (M+NA)+ 32021 27559 35895 33894 26525 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 5583 5327 6561 5159 5228 5121 5723 4357 5381 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 7664 6190 5210 8313 2-DEOXY-D-GLUCOSE (M+NA)+ 14932 7948 10109 17102 17740 27780 16081 23838 9090 21760 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 48500 87048 20:0 LYSO PC (M+H)+ 81964 131621 99800 60589 147961 52012 104822 111208 76653 68327 110966 24:0 SM (D18:1/24:0) (M+H)+ 381085 587856 208208 367097 616103 355801 442707 471056 292787 367986 348684 24:0 SM (D18:1/24:0) (M+NA)+ 419364 1387000 195090 412375 980589 228559 807594 581383 180772 522047 282430 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 6626 3495 3697 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 75393 92502 83829 66722 90551 52873 61187 62180 68619 74248 87529 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 7802 6022 9331 4886 9476 9254 5060 11027 24932 3-HYDROXYANTHRANILIC ACID (M+H)+ 4698 2477 1744 1517 3316 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 163929 76637 80434 45016 66267 40835 29258 24214 61390 87662 52157 3-METHOXYTYROSINE (M+H)+ 32408 29981 12644 28700 27419 27809 25625 22239 37568 3-METHYLXANTHINE (M+H)+ 18900000 20300000 20300000 18200000 19300000 18900000 18900000 23500000 16600000 17600000 18200000 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 56995 41090 40904 49291 33230 4-PYRIDOXIC ACID (M+NA)+ 2834 6115 2385 5659 6020 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 17057 15074 17171 20850 9494 14991 10022 7750 5'-METHYLTHIOADENOSINE (M+H)+ 10860 14909 13359 8157 10977 11625 10727 10779 10109 8921 10345 5-AMINOPENTANOIC ACID (M+H)+ 975145 1531312 4339511 929873 1709177 6039091 1221490 1083427 4001149 913656 1492974 5-HYDROXYTRYPTOPHAN (M+H)+ 33438 44627 45025 16682 17125 31544 36864 41342 33586 5-OXOPROLINE (M+H)+ 232638 158551 207524 206606 200417 207331 190362 189797 198609 247983 236279 ACETYLCARNITINE (M+H)+ 153996 359642 708901 480385 781363 339530 308468 376939 200488 537152 367664 ADENOSINE (M+H)+ 17317 48831 29271 6616 18081 12557 18072 10379 22320 9139 10811 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 23993 14356 27389 18934 15750 21789 25827 ADIPIC ACID (M+NA)+ 10713 4507 5490 10491 22622 10812 14054 40261 11930 ALANINE (M+H)+ 20566 14659 30902 18475 19669 24674 10873 ALLANTOIN (M+H)+ 7533 7924 8599 5675 ALPHA-D-GALACTOSE 1-PHOSPHATE (M+NA)+ 3170 ALPHA-TOCOPHEROL (M+H)+ 71238 63110 53884 67173 41800 66228 70749 54514 60801 71887 74693 ASPARAGINE (M+H)+ 23611 19806 25478 18124 18742 10724 21719 6521 13628 15559 ASPARTIC ACID (M+NA)+ 19604 AZELAIC ACID (M+H)+ 3516 1890 1890 AZELAIC ACID (M+H)+[-H2O] 18566 18799 15922 43249 20388 11822 19275 23792 17776 13315 17447 AZELAIC ACID (M+NA)+ 52762 50675 43010 121028 54941 29460 52317 67197 46685 30816 44718 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 2148 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 1548 2553 1714 2133 1876 BILIVERDIN (M+H)+ 169658 67130 116580 79158 109420 70373 128211 132607 157571 110967 94512 BILIVERDIN (M+NA)+ 13242 5327 8004 4973 8366 5010 9144 10399 11664 11054 6853 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 51228 105463 75497 85138 94445 98076 78562 74855 42018 90167 54250 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 577568 1661546 1247571 1180942 1300056 995698 981832 946775 398200 1143065 703441 BUTYRYLCARNITINE (*) (M+H)+ 127153 132144 120104 126266 81300 154519 82725 159703 140030 77770 255520 CAFFEINE (M+H)+ 682470 26077 7939 42003 57011 29454 41188 3332 CALCIDIOL (M+H)+[-H2O] 12571 22194 18028 35086 15112 17923 18799 16553 18400 16783 11458 CALCIDIOL (M+NA)+ 13680 2539 12470 4235 CARNITINE (M+H)+ 9481 26298 16846 495082 53686 5916 670295 34860 26001 363282 36492 CARNOSINE (M+NA)+ 35547 18650 22911 34760 16706 17387 22246 2642 24515 CHOLESTEROL (M+H)+[-H2O] 772643 649660 726187 674451 582923 862714 804684 697244 713259 778945 777802 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 60098 19907 35953 7268 24533 63496 32321 21553 CHOLINE PHOSPHATE (M+H)+ 24985 25932 24833 16303 18551 22943 20528 25889 20781 15565 26544 CITRIC ACID (M+NA)+ 354749 245936 323771 167028 293291 262582 340387 245604 311589 379619 356262 CORTICOSTERONE (M+H)+ 5522 10536 5276 13438 4455 CORTICOSTERONE (M+NA)+ 6964 3058 1974 5156 11663 5331 14967 4140 4756 CORTISOL (M+H)+ 110824 108106 52064 164023 221651 107235 106009 196412 78352 74885 134117 CORTISOL (M+NA)+ 150268 157964 81895 199283 259935 145933 154601 237890 114813 101157 168006 CORTISONE (M+H)+ 34235 31456 25101 52281 51927 32530 34013 36906 26319 29917 42041 CORTISONE (M+NA)+ 30312 29575 22242 44468 48666 29029 31840 33820 24792 26442 36812 CREATINE (M+H)+ 84760 65880 143683 43245 40494 73525 CREATININE (M+H)+ 4971 9214 13736 14223 29065 CYSTATHIONINE (M+H)+ 18966 16826 15108 16225 17007 16129 14721 15291 CYSTEIC ACID (M+H)+ 15332 18159 17886 19850 14464 15377 7512 19169 6851 8490 7908 CYSTINE (M+NA)+ 1360 2526 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 4247 7401 4959 4719 4016 4475 1312 7245 5416 3522 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 6791 9688 8729 7254 9463 7325 4934 9263 CYTOSINE (M+NA)+ 3064 4353 3692 5354 4815 DECENOYLCARNITINE (*) (M+H)+ 390947 41634 51339 6782 30746 DEOXYCHOLIC ACID (2M+NA)+ 64048 17732 DEOXYCHOLIC ACID (M+H)+[-H2O] 37192 6007 21033 6970 DEOXYCHOLIC ACID (M+NA)+ 47539 23078 8065 DESMOSTEROL (M+H)+[-H2O] 4847 10638 8251 10042 9066 10830 4977 DIETHYLSTILBESTROL (M+NA)+ 8661 4246 DIPALMITOYL-GLYCEROL (M+NA)+ 51114 65148 96552 448743 147550 163253 84365 306447 102091 49414 56662 DODECENOYLCARNITINE (*) II M+ 172221 91518 177748 63713 14379 44955 112028 159788 29805 19502 56777 DUMP (M+H)+ 2726 3831 8501 13491 11195 6659 3748 6573 5375 EICOSADIENOYLCARNITINE (*) (M+H)+ 5842 8330 5779 5000 14589 2881 5659 12637 5432 10975 12426 EICOSANOYLCARNITINE (*) (M+H)+ 6381 9938 9442 6136 10942 5088 6674 8103 7206 5614 7861 EICOSENOYLCARNITINE (*) (M+H)+ 12151 27258 10110 10376 15002 16176 ELAIDIC ACID (M+H)+ 78416 45462 33083 72191 44436 53832 EPIBRASSINOLIDE [ISTD] (M+H)+ 1750707 1976087 2019793 2028819 1953022 1999258 1962281 1993075 1896139 1943789 1835364 EPIBRASSINOLIDE [ISTD] (M+NA)+ 1251023 1357583 1406103 1357374 1373868 1369432 1395768 1484371 1299735 1307154 1288969 ESTRONE (M+H)+ 8761 6089 7563 4608 8648 5662 9045 6260 7693 GAMMA-LINOLENIC ACID (M+NA)+ 38621 53137 50725 21382 48812 10828 51842 30057 24726 27820 GENTISURIC ACID (M+H)+ 3412 2999 5450 1957 2656 3863 1515 3377 3322 GLUCOSAMINIC ACID (M+NA)+ 10746 9865 8972 15188 5952 11978 6457 10679 9409 9548 8441 GLUCOSE (M+NA)+ 43385 64169 58146 78436 90611 33176 91075 47417 122123 GLUTATHIONE OXIDIZED (M+H)+ 2044 1186 GLUTATHIONE OXIDIZED (M+H2)+2 12229 10860 11954 22332 11609 11639 14941 19761 13325 22766 GLYCEROL MYRISTATE (M+H)+[-H2O] 4065 2228 2937 2317 2332 3069 2579 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 17278 25514 55549 15761 10665 29877 73865 6410 43139 7004 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 295204 415621 17899 787529 254499 185302 449509 979520 112489 586297 115747 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 159538 223373 12060 438703 136327 105460 250464 571857 59638 335384 60400 GLYCOCHOLIC ACID (M+H)+ 98811 142180 2864 206326 37677 40969 66735 208502 27205 86914 22633 GLYCOCHOLIC ACID (M+H)+[-H2O] 53643 24253 21006 20099 8914 10550 104281 15817 52270 11854 GLYCOCHOLIC ACID (M+NA)+ 53917 77096 1805 111433 19795 22989 35167 108159 15901 47916 12764 GUANINE (M+H)+ 22133 21107 21726 88394 20451 25758 33659 17244 22986 21162 GUANOSINE (M+H)+ 3800 4981 5498 3046 HEXANOYLCARNITINE (*) M+ 106483 94583 182408 63359 101558 101014 151221 170832 66053 107594 178202 HIPPURIC ACID (M+H)+ 368713 178727 178847 92977 153301 88999 65790 53829 132923 195888 116759 HIPPURIC ACID (M+NA)+ 455395 219730 231208 110898 203294 114562 87082 70910 172263 233066 156469 HISTAMINE (M+NA)+ 1604 2643 1278 HOMOGENTISIC ACID (M+H)+ 9900 59786 23131 56840 15663 19960 98698 132842 HOMOSERINE (M+NA)+ 1384 1600 1699 HYODEOXYCHOLIC ACID (M+NA)+ 11471 9392 HYPOXANTHINE (M+H)+ 216898 102664 180297 367311 540952 132906 97033 181060 121161 437412 200233 HYPOXANTHINE (M+NA)+ 21269 116220 INDOLE-3-ACETALDEHYDE (M+H)+ 372956 585261 556316 202402 404415 330284 162072 359742 657931 252815 436099 INDOLE-3-ACETIC ACID (M+H)+ 201843 195042 157150 154579 89472 322176 124531 142164 160441 208143 208302 INDOLE-3-ACETIC ACID (M+NA)+ 53954 53720 43678 41594 24873 86307 23960 38209 44018 50527 54971 INOSINE 5'-PHOSPHATE (M+H)+ 14847 17032 16070 5074 13267 12230 8170 5345 8777 9336 14388 ISO-BUTYRYLCARNITINE (*) (M+H)+ 267695 591612 226122 389289 156894 253728 154965 286619 140030 168789 255520 ISOLEUCINE (M+H)+ 33200000 22700000 19100000 21800000 22300000 24700000 21200000 28300000 19400000 30800000 18100000 ISOLEUCINE (M+NA)+ 233744 288960 258221 245156 291250 294295 265369 356979 236347 244311 274458 ISOVALERYLCARNITINE (*) (M+H)+ 280039 293303 205671 182864 248429 135265 217129 277607 99714 185048 162818 KYNURENIC ACID (M+H)+ 27862 35345 25269 38716 23752 22751 18927 29632 15595 19148 KYNURENINE (M+H)+ 545492 763816 786848 780358 450407 663136 448639 502068 591017 336967 452904 KYNURENINE (M+NA)+ 14063 21998 20131 23063 13981 19010 11865 14629 18832 10801 12604 L-ARGININE (M+H)+ 4662 7685 6856 5981 9125 5078 8925 7806 7316 7011 8337 L-ARGININE (M+NA)+ 4447 5548 5145 4006 4215 6785 5414 6533 6999 L-HISTIDINE (M+H)+ 1745 4952 5543 3781 1875 4517 4936 L-HISTIDINOL (M+H)+ 1276 1493 1943 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 4691699 4999097 5007349 5192274 5056218 5169351 5013883 4932750 5098856 5204661 5060355 LAUROYLCARNITINE (M+H)+ 44291 39355 41654 11581 14770 68206 41738 89375 16996 20690 18137 LITHOCHOLIC ACID (M+NA)+ 12395 4965 9606 LYSINE (M+H)+ 35980 43159 31370 36196 39331 41954 44214 46816 31901 42443 37199 LYSINE (M+NA)+ 6647 8095 6778 8445 8503 6733 9209 8222 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 1661 1352 METHIONINE (M+H)+ 2047847 2517690 2417968 2582719 2682467 2414608 2860374 3679453 1999845 2733329 2655738 METHYL BETA-D-GALACTOSIDE (M+NA)+ 135229 106359 110259 200161 110768 129211 109681 141178 90772 158526 83453 METHYL INDOLE-3-ACETATE (M+H)+ 19502 10006 9129 6739 8733 METHYL JASMONATE (M+NA)+ 24254 42684 27957 33973 19609 24078 26027 28381 15861 24511 23747 N-ACETYL-D-TRYPTOPHAN (M+H)+ 3784 2037 2323 1191 N-ACETYL-DL-METHIONINE (M+H)+ 4471 1783 N-ACETYL-DL-SERINE (M+H)+[-H2O] 172217 111889 146539 179055 141440 143074 141185 110114 154854 243298 233744 N-ACETYL-L-ALANINE (M+NA)+ 3080 11323 7822 5225 2649 N-ACETYL-L-LEUCINE (M+H)+ 1308 1418 N-ACETYL-L-PHENYLALANINE (M+NA)+ 2783 1090 N-ACETYLGLYCINE (M+NA)+ 2349 13795 1581 1935 5965 2951 3707 3161 N-ACETYLNEURAMINIC ACID (M+H)+ 5904 5377 4678 4848 4457 5137 4576 4108 4385 4067 N-ACETYLSEROTONIN (M+NA)+ 2002 1625 2194 N-CYCLOHEXYLFORMAMIDE (M+H)+ 6569 6095 5525 8157 7382 5206 6431 7471 8340 10019 5959 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 2012 5052 3964 4654 4943 5276 5547 4341 NAD (M+H)+ 3057 4653 2913 2572 3359 5918 NICOTINAMIDE (M+H)+ 114757 116098 116991 29100 93241 89472 59969 69561 95628 50064 78516 NICOTINAMIDE MONONUCLEOTIDE (M+NA)+ 1776 NONANOIC ACID (M+NA)+ 2402 3415 4310 2726 4529 4793 4912 2656 OCTANOYLCARNITINE (*) (M+H)+ 393656 413358 904037 352079 304143 605644 859207 565697 401318 404869 740320 OCTENOYLCARNITINE (*) M+ 571376 240729 149848 38233 82969 103238 404418 151085 102754 260031 179394 OLEAMIDE (M+H)+ 391566 474165 480793 432250 419592 442978 471327 530112 405942 476546 351897 OLEAMIDE (M+NA)+ 296148 406840 432653 363794 290577 455877 356469 321463 269461 OLEIC ACID (M+H)+ 20667 14009 10175 17658 28293 18475 23972 12974 11621 23788 OLEIC ACID (M+NA)+ 124524 157025 169088 155480 119802 145779 155757 78191 137491 118995 OLEOYL-GLYCEROL (M+NA)+ 90101 101209 107889 93635 88826 60035 113581 81106 57264 75438 68182 OLEOYLCARNITINE (*) (M+H)+ 454804 370922 397921 283993 741563 226440 407185 487797 384541 557015 655048 ORNITHINE (M+H)+ 12023 7680 8324 10897 11890 14441 10677 13436 8044 15619 17265 PANTOTHENIC ACID (M+H)+ 63805 36984 36021 28137 46385 27811 28118 38416 39169 28079 24820 PANTOTHENIC ACID (M+NA)+ 33896 23138 18116 18267 25936 15844 20251 19774 16149 14811 PHENYLALANINE (M+H)+ 312328 316627 487752 288229 353643 285771 50012 356786 304612 418464 323329 PHENYLALANINE (M+NA)+ 1559 2808 1947 2384 2671 3209 PIMELIC ACID (M+NA)+ 9691 4845 2837 3517 5518 4358 PIPECOLIC ACID (M+H)+ 382262 364242 563862 312574 313821 314841 218313 265978 265437 321940 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 19724 8370 18396 9217 13135 10613 PROGESTERONE (M+NA)+ 3445 PROLINE (M+H)+ 130518 191106 171435 253039 214620 275103 63626 419876 PROPIONYLCARNITINE (*) (M+H)+ 79961 375173 109918 217814 183668 269726 175060 156784 76499 194240 108615 PROSTAGLANDIN E2 (M+H)+ 38580 8315 29026 26157 23628 36827 18763 34226 RIBOFLAVIN (M+H)+ 10573 3937 2436 4087 3025 2785 3438 SEBACIC ACID (M+NA)+ 9501 9998 13972 9345 2930 33084 7312 18565 SELENOMETHIONINE (M+H)+ 8856 5225 7563 3506 1665 7875 4459 6763 3873 SEROTONIN (M+H)+ 288579 481317 477954 337573 275206 161857 286513 577670 213256 379013 SEROTONIN (M+NA)+ 3033 9879 12520 8357 7240 7019 5322 9502 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 23900 67846 74359 29342 19601 57028 66724 92799 49709 66939 SPERMIDINE (M+H)+ 10368 42951 13093 20571 44098 6559 18323 15952 22870 34742 36623 SPERMINE (M+H)+ 20596 13912 6031 9349 11935 10383 16885 7958 19770 4337 6552 SPHINGANINE (M+H)+ 2318 STEAROYLCARNITINE (*) (M+H)+ 90511 136819 113043 58748 196174 59920 121238 150980 68837 79795 102417 SUBERIC ACID (M+H)+[-H2O] 6439 6596 6048 15366 8156 5520 8925 7626 3973 6652 SUBERIC ACID (M+NA)+ 12945 12191 12418 37371 18783 10810 15363 19616 19856 8427 17599 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 16339 21990 12305 25832 4239 TAUROLITHOCHOLIC ACID (M+H)+[-H2O] 3781 4420 2454 4281 TETRADECENOYLCARNITINE (*) M+ 40140 12679 40465 7363 33067 26625 45888 23123 19354 38546 77437 THEOBROMINE (M+H)+ 311430 3359 9873 230718 151069 468112 219548 397584 1138722 122631 137307 THEOPHYLLINE (M+H)+ 101802 17112 4385 THEOPHYLLINE (M+NA)+ 69058 10812 5011 5068 3096 THREONINE (M+H)+[-H2O] 42326 48655 51813 55655 56144 42072 49494 38196 55093 44898 THYROXINE (M+H)+ 42902 25873 68223 52090 67057 88997 57510 72917 95278 77148 72700 TRANS-4-HYDROXYPROLINE (M+H)+ 74373 108577 139466 102812 94027 32053 83511 182534 TRYPTOPHAN (M+H)+ 11800000 17000000 16200000 16900000 15000000 13800000 14300000 17300000 13900000 13300000 14000000 TRYPTOPHAN (M+NA)+ 487580 620225 589686 616614 571706 547069 561010 642661 564292 517487 534683 TYROSINE (M+H)+ 5558614 5232305 6373250 5957423 5036405 7773492 6427385 9124538 5013136 6188070 5521586 TYROSINE (M+NA)+ 189289 213838 213350 137937 124357 220569 132017 268909 109593 190868 177195 URIC ACID (M+H)+ 2109688 1319005 1842521 1616267 1670252 1865767 1967550 1208047 1978481 1704671 1672124 URIC ACID (M+NA)+ 58135 96580 53222 62842 41016 112824 53205 36119 96893 43565 37922 URIDINE (M+H)+ 22360 30504 25497 10765 28864 14556 29118 22401 30889 16984 19510 URIDINE (M+NA)+ 36989 54107 41716 19569 59357 32651 29887 42704 23054 34053 36599 UROCANIC ACID (M+H)+ 11172 6880 9321 17949 8652 7325 URSODIOL (M+NA)+ 225584 129218 88381 143865 30105 112475 106446 214190 284548 VALINE (M+H)+ 3535714 4898283 4382326 3907578 4004430 6039374 3782121 4640836 4001149 2967089 3112013 VALINE (M+NA)+ 5347 5112 7817 5418 13451 6303 XANTHURENIC ACID (M+H)+ 4143 3988 2345 10659 4644 ZEATIN [ISTD] (M+H)+ 842774 893121 844919 883374 866146 845519 809101 856694 858389 838074 785939 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-METHYLADENOSINE (M+H)+ 281.1126 2.987 27476 1-METHYLXANTHINE (M+H)+ 166.0482 2.478 80220 1-METHYLXANTHINE (M+NA)+ 166.0479 2.472 80220 16:0 LYSO PC (M+H)+ 495.3333 22.255 460602 16:0 LYSO PC (M+NA)+ 495.333 22.246 460602 16:0-18:0 PC (M+H)+ 761.5917 25.434 18631368 18:0 LYSO-PE (M+H)+ 481.3152 22.651 9547068 18:0 LYSO-PE (M+NA)+ 481.3261 22.649 9547068 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 141.0195 0.609 1015 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 141.0193 0.612 1015 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0682 0.677 439268 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 150.0323 3.459 11427 20:0 LYSO PC (M+H)+ 551.3959 22.952 24779473 24:0 SM (D18:1/24:0) (M+H)+ 814.6923 27.791 44260127 24:0 SM (D18:1/24:0) (M+NA)+ 814.6927 27.785 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3421 22.76 65094 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 153.0399 1.173 65083 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0353 0.948 439774 3-HYDROXYANTHRANILIC ACID (M+H)+ 153.0429 2.885 86 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0366 4.783 101 3-METHOXYTYROSINE (M+H)+ 211.0837 1.975 9307 3-METHYLXANTHINE (M+H)+ 166.0522 2.478 70639 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 184.0743 2.54 688030 4-PYRIDOXIC ACID (M+NA)+ 183.0497 1.835 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0469 4.942 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0903 4.469 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0781 0.727 138 5-HYDROXYTRYPTOPHAN (M+H)+ 220.084 1.742 439280 5-OXOPROLINE (M+H)+ 129.0439 1.164 7405 ACETYLCARNITINE (M+H)+ 203.1153 0.904 18230 ADENOSINE (M+H)+ 267.0967 1.747 60961 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0626 0.913 6083 ADIPIC ACID (M+NA)+ 146.0564 3.465 196 ALANINE (M+H)+ 89.0475 1.213 5950 ALLANTOIN (M+H)+ 158.0458 0.619 439714 ALPHA-D-GALACTOSE 1-PHOSPHATE (M+NA)+ 260.0292 0.494 123912 ALPHA-TOCOPHEROL (M+H)+ 430.3806 24.512 14985 ASPARAGINE (M+H)+ 132.0514 0.643 6267 ASPARTIC ACID (M+NA)+ 133.0358 0.619 5960 AZELAIC ACID (M+H)+ 188.1036 10.781 2266 AZELAIC ACID (M+H)+[-H2O] 188.1043 10.769 2266 AZELAIC ACID (M+NA)+ 188.1059 10.769 2266 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 240.1248 0.666 112072 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 240.122 0.668 112072 BILIVERDIN (M+H)+ 582.248 18.691 5280353 BILIVERDIN (M+NA)+ 582.2521 18.697 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2788 23.079 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2776 23.077 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.895 213144 CAFFEINE (M+H)+ 194.0824 5.879 2519 CALCIDIOL (M+H)+[-H2O] 400.3317 22.552 5283731 CALCIDIOL (M+NA)+ 400.3271 22.585 5283731 CARNITINE (M+H)+ 161.1042 0.618 10917 CARNOSINE (M+NA)+ 226.1059 0.656 439224 CHOLESTEROL (M+H)+[-H2O] 386.3558 24.557 5997 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 466.3108 23.852 65076 CHOLINE PHOSPHATE (M+H)+ 183.0648 0.624 1014 CITRIC ACID (M+NA)+ 192.0269 1.003 311 CORTICOSTERONE (M+H)+ 346.2136 15.456 5753 CORTICOSTERONE (M+NA)+ 346.2159 15.461 5753 CORTISOL (M+H)+ 362.2104 13.879 5754 CORTISOL (M+NA)+ 362.2105 13.879 5754 CORTISONE (M+H)+ 360.1946 13.448 222786 CORTISONE (M+NA)+ 360.1958 13.446 222786 CREATINE (M+H)+ 131.0669 0.691 586 CREATININE (M+H)+ 113.0577 0.693 588 CYSTATHIONINE (M+H)+ 222.0635 0.626 439258 CYSTEIC ACID (M+H)+ 187.0159 0.634 72886 CYSTINE (M+NA)+ 240.0216 0.599 6857538 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.1039 0.661 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 488.1146 0.681 13804 CYTOSINE (M+NA)+ 111.0446 0.701 597 DECENOYLCARNITINE (*) (M+H)+ 313.2259 13.865 57357170 DEOXYCHOLIC ACID (2M+NA)+ 392.2913 21.621 222528 DEOXYCHOLIC ACID (M+H)+[-H2O] 392.288 21.622 222528 DEOXYCHOLIC ACID (M+NA)+ 392.2907 21.625 222528 DESMOSTEROL (M+H)+[-H2O] 384.3391 24.223 439577 DIETHYLSTILBESTROL (M+NA)+ 268.1416 18.873 448537 DIPALMITOYL-GLYCEROL (M+NA)+ 568.5068 26.283 644078 DODECENOYLCARNITINE (*) II M+ 342.2648 16.714 53481671 DUMP (M+H)+ 308.0438 0.946 65063 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.3615 21.684 71464509 EICOSANOYLCARNITINE (*) (M+H)+ 455.3947 22.121 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.3757 21.904 71464507 ELAIDIC ACID (M+H)+ 282.2591 22.908 637517 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3463 19.893 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3462 19.892 115196 ESTRONE (M+H)+ 270.1606 16.355 5870 GAMMA-LINOLENIC ACID (M+NA)+ 278.2221 22.83 5280933 GENTISURIC ACID (M+H)+ 211.046 4.29 161488 GLUCOSAMINIC ACID (M+NA)+ 195.0765 0.658 73563 GLUCOSE (M+NA)+ 180.0621 0.682 5793 GLUTATHIONE OXIDIZED (M+H)+ 612.1453 1.323 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.158 1.341 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2417 22.062 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.3119 20.365 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3149 20.363 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.3146 20.366 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3098 18.974 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3098 18.857 10140 GLYCOCHOLIC ACID (M+NA)+ 465.309 18.97 10140 GUANINE (M+H)+ 151.0471 0.826 764 GUANOSINE (M+H)+ 283.0916 1.793 6802 HEXANOYLCARNITINE (*) M+ 260.187 7.029 3246939 HIPPURIC ACID (M+H)+ 179.0589 4.783 464 HIPPURIC ACID (M+NA)+ 179.0586 4.784 464 HISTAMINE (M+NA)+ 111.078 0.662 774 HOMOGENTISIC ACID (M+H)+ 168.0398 2.064 780 HOMOSERINE (M+NA)+ 119.0568 0.602 12647 HYODEOXYCHOLIC ACID (M+NA)+ 392.29 20.199 5283820 HYPOXANTHINE (M+H)+ 136.0388 1.061 790 HYPOXANTHINE (M+NA)+ 136.0379 1.047 790 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0689 1.754 800 INDOLE-3-ACETIC ACID (M+H)+ 175.0637 8.41 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.0634 8.407 802 INOSINE 5'-PHOSPHATE (M+H)+ 348.0469 0.951 8582 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.79 168379 ISOLEUCINE (M+H)+ 131.0947 1.481 6306 ISOLEUCINE (M+NA)+ 131.0934 1.494 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1631 4.561 169235 KYNURENIC ACID (M+H)+ 189.043 4.894 3845 KYNURENINE (M+H)+ 208.0845 2.162 161166 KYNURENINE (M+NA)+ 208.0816 2.155 161166 L-ARGININE (M+H)+ 174.1106 0.6 6322 L-ARGININE (M+NA)+ 174.111 0.59 6322 L-HISTIDINE (M+H)+ 155.0691 0.574 6274 L-HISTIDINOL (M+H)+ 141.0899 0.452 165271 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0849 3.575 16217285 LAUROYLCARNITINE (M+H)+ 343.2728 17.683 168381 LITHOCHOLIC ACID (M+NA)+ 376.3003 22.31 9903 LYSINE (M+H)+ 146.1056 0.517 5962 LYSINE (M+NA)+ 146.1044 0.548 5962 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 168.0406 2.129 86957 METHIONINE (M+H)+ 149.0509 0.959 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.08 0.661 94214 METHYL INDOLE-3-ACETATE (M+H)+ 189.0789 11.681 74706 METHYL JASMONATE (M+NA)+ 224.1404 15.978 5281929 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.101 7.97 439917 N-ACETYL-DL-METHIONINE (M+H)+ 191.0619 4.029 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0528 0.854 65249 N-ACETYL-L-ALANINE (M+NA)+ 131.0572 1.434 88064 N-ACETYL-L-LEUCINE (M+H)+ 173.1051 7.162 75619 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0888 7.708 74839 N-ACETYLGLYCINE (M+NA)+ 117.0414 0.905 1097 N-ACETYLNEURAMINIC ACID (M+H)+ 309.102 0.705 444885 N-ACETYLSEROTONIN (M+NA)+ 218.1057 4.941 903 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0993 7.894 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.099 7.901 13017 NAD (M+H)+ 663.1021 0.966 5893 NICOTINAMIDE (M+H)+ 122.047 1.069 936 NICOTINAMIDE MONONUCLEOTIDE (M+NA)+ 334.0532 0.945 14180 NONANOIC ACID (M+NA)+ 158.1316 13.181 8158 OCTANOYLCARNITINE (*) (M+H)+ 287.2108 11.729 123701 OCTENOYLCARNITINE (*) M+ 286.2028 9.503 71464472 OLEAMIDE (M+H)+ 281.2713 22.6 5283387 OLEAMIDE (M+NA)+ 281.2716 22.6 5283387 OLEIC ACID (M+H)+ 282.2563 22.511 445639 OLEIC ACID (M+NA)+ 282.2546 22.531 445639 OLEOYL-GLYCEROL (M+NA)+ 356.293 22.697 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.3512 21.508 6441392 ORNITHINE (M+H)+ 132.0901 0.517 6262 PANTOTHENIC ACID (M+H)+ 219.1116 3.271 6613 PANTOTHENIC ACID (M+NA)+ 219.1117 3.272 6613 PHENYLALANINE (M+H)+ 165.0779 2.54 6140 PHENYLALANINE (M+NA)+ 165.0766 2.566 6140 PIMELIC ACID (M+NA)+ 160.0738 5.713 385 PIPECOLIC ACID (M+H)+ 129.0765 0.929 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1013 0.673 83228 PROGESTERONE (M+NA)+ 314.2276 19.716 5994 PROLINE (M+H)+ 115.0617 0.692 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1315 1.607 107738 PROSTAGLANDIN E2 (M+H)+ 352.2226 16.81 5280360 RIBOFLAVIN (M+H)+ 376.14 7.616 493570 SEBACIC ACID (M+NA)+ 202.1237 13.005 5192 SELENOMETHIONINE (M+H)+ 196.9967 1.264 105024 SEROTONIN (M+H)+ 176.0956 1.755 5202 SEROTONIN (M+NA)+ 176.0941 1.656 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1019 0.686 439285 SPERMIDINE (M+H)+ 145.1579 0.494 1102 SPERMINE (M+H)+ 202.2162 0.494 1103 SPHINGANINE (M+H)+ 301.2956 20.759 644260 STEAROYLCARNITINE (*) (M+H)+ 427.3658 21.828 52922056 SUBERIC ACID (M+H)+[-H2O] 174.0888 8.274 10457 SUBERIC ACID (M+NA)+ 174.0907 8.273 10457 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 499.2981 20.109 387316 TAUROLITHOCHOLIC ACID (M+H)+[-H2O] 483.2929 21.764 439763 TETRADECENOYLCARNITINE (*) M+ 370.2958 18.807 22833575 THEOBROMINE (M+H)+ 180.0651 3.458 5429 THEOPHYLLINE (M+H)+ 180.0657 4.395 2153 THEOPHYLLINE (M+NA)+ 180.0652 4.416 2153 THREONINE (M+H)+[-H2O] 119.0577 0.952 6288 THYROXINE (M+H)+ 776.6867 16.259 5819 TRANS-4-HYDROXYPROLINE (M+H)+ 131.0577 0.661 5810 TRYPTOPHAN (M+H)+ 204.0877 3.575 6305 TRYPTOPHAN (M+NA)+ 204.0883 3.575 6305 TYROSINE (M+H)+ 181.0739 1.291 6057 TYROSINE (M+NA)+ 181.0737 1.292 6057 URIC ACID (M+H)+ 168.0279 0.982 1175 URIC ACID (M+NA)+ 168.0312 0.981 1175 URIDINE (M+H)+ 244.0697 1.332 6029 URIDINE (M+NA)+ 244.0692 1.328 6029 UROCANIC ACID (M+H)+ 138.0419 0.91 736715 URSODIOL (M+NA)+ 392.2965 21.711 31401 VALINE (M+H)+ 117.0787 0.866 6287 VALINE (M+NA)+ 117.0772 0.859 6287 XANTHURENIC ACID (M+H)+ 205.0381 4.529 5699 ZEATIN [ISTD] (M+H)+ 219.1126 3.862 449093 METABOLITES_END #END