#METABOLOMICS WORKBENCH araskind_20170619_134528 DATATRACK_ID:1028 STUDY_ID:ST000725 ANALYSIS_ID:AN001136 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 NEGATIVE #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-METHYLURIC ACID (M-H)- 2215 4006 26130 2736 8371 14380 1-METHYLXANTHINE (M-H)- 73739 14089 31842 16:0 LYSO PC (M+CL)- 471977 559941 515745 502723 521418 449019 518991 539940 522382 471420 523438 16:0-18:0 PC (M+CL)- 22898 25186 23885 24666 19085 23976 21582 26656 16269 18050 21359 18:0 LYSO-PE (M-H)- 143353 222853 170625 307896 286691 122523 202750 264932 224637 85332 192372 2-DEOXY-D-GLUCOSE (M+CL)- 238975 697817 94739 499943 6819 158778 75161 162072 530451 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 531972 620903 808302 914335 750034 1127861 513123 506202 659269 740673 532433 2-HYDROXYBUTYRIC ACID (M-H)- 155596 94195 169040 83581 139035 110802 159861 93856 109061 117148 119192 24:0 SM (D18:1/24:0) (M+CL)- 114698 146246 54700 105645 74246 47549 101956 116953 66261 52122 69360 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 214052 142220 155479 170218 107780 210954 145923 195127 212245 114204 144655 3-METHOXYTYROSINE (M-H)- 7223 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 4499554 4536605 4078644 3372991 6626450 4495487 5335856 4707515 4226993 4657691 5150616 3-METHYLXANTHINE (M-H)- 92309 63181 31785 69588 20608 28116 181226 34316 30405 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 7296964 7552645 7724415 4858693 10900000 7128406 8381418 8126013 7961801 7887759 8980392 4-NITROPHENOL (M-H)- 5420 6328 4-PYRIDOXIC ACID (M-H)- 137445 62343 66342 70722 86256 40813 19330 41865 43919 28994 35714 5'-METHYLTHIOADENOSINE (M+CL)- 5969 7134 8115 4134 6125 6034 6572 6303 4986 5449 5-AMINOPENTANOIC ACID (M-H)- 2117 22795 10211 5791 1714 23221 20474 5-HYDROXYTRYPTOPHAN (M-H)- 11274 16180 17023 12719 11979 11255 11360 13545 12564 10755 11592 5-OXOPROLINE (M-H)- 221550 190612 222655 250648 277018 213268 245982 303450 318077 ADIPIC ACID (M-H)- 52990 32241 19344 24136 24294 18998 24815 29173 32198 23893 37130 ALPHA-KETO-GLUTARIC ACID (M-H)- 94840 82547 71963 37062 80747 66359 71400 69684 ARACHIDIC ACID (M-H)- 68485 65292 51577 62080 60375 25209 41145 83857 45850 45284 84147 ARACHIDONATE #2 (M-H)- 9970 ARACHIDONIC ACID (M-H)- 1755225 1390923 893801 486180 988391 450993 1667833 852092 483178 693194 994855 AZELAIC ACID (M-H)- 137240 83898 74519 95149 83200 48324 79237 91627 95257 120618 119567 BEHENIC ACID (M-H)- 18262 20361 21762 55913 19133 9019 10995 21975 11809 14381 23081 BETA-CAROTENE (M-H)- 1497 4061 4719 3070 3968 3341 BILIVERDIN (M-H)- 17060 10364 15972 13698 15093 10029 16725 20219 22831 20773 15755 CHOLIC ACID (M+CL)- 108707 15505 10269 9433 7971 16346 18437 15316 4847 5495 CHOLIC ACID (M-H)- 552745 75170 8563 53594 46028 38564 74489 98692 85989 31704 31841 CIS-11-EICOSENOIC ACID (M-H)- 217299 176624 122577 118750 209322 37046 158082 163957 55504 130322 205227 CITRIC ACID (M-H)- 3550571 2465675 3064490 2191638 2933460 3094701 3211529 2962862 3062018 3280044 3296183 CITRULLINE (M-H)- 5020 CORTICOSTERONE (M+CL)- 7501 5842 1996 5875 13075 2780 7307 18220 3402 6580 CORTISOL (M+CL)- 440421 383526 191351 537020 656096 380397 394121 600210 311931 289450 460976 CORTISONE (M+CL)- 283254 180657 139444 353422 344670 228523 252388 270469 204260 222780 310129 CREATINE (M-H)- 7521 DECANOIC ACID (M-H)- 7712 6255 9522 10238 8800 30412 6189 8037 9416 DEHYDROASCORBIC ACID (M-H)- 1026150 521794 794470 642215 782011 782343 703991 757633 713805 878309 867203 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 3976160 2094258 2454952 874990 3623886 8861444 2330592 3277180 2038626 5660277 7600441 DEOXYADENOSINE (M+CL)- 92875 58304 88099 55213 91284 74280 91450 72453 81510 75945 71039 DEOXYCHOLIC ACID (2M-H)- 14805 3216 3987 46416 3583 2426 9354 9671 19926 DEOXYCHOLIC ACID (M+CL)- 72912 36499 20254 35041 70546 36464 30875 32504 3918 56633 85090 DEOXYCHOLIC ACID (M-H)- 292725 214443 99015 226881 91874 218772 184024 26161 377390 557800 DEOXYURIDINE (M+CL)- 27544 39610 34136 35644 36736 29196 DEOXYURIDINE (M-H)- 2020 1494 DOCOSAHEXAENOIC ACID (M-H)- 849525 1040426 717498 315664 884784 258178 1285124 534272 292356 543434 625669 DUMP (M-H)- 5099 7441 16424 22243 38193 10001 8686 11187 12199 27986 32282 EPIBRASSINOLIDE [ISTD] (M+CL)- 876580 892125 895246 896237 808518 808537 869566 842910 888170 887502 874604 ERUCIC ACID (M-H)- 46194 42539 21386 27382 28707 7298 21130 34607 18268 16989 38781 GERANYLGERANYL DIPHOSPHATE (M-H)- 5945 3227 3704 1519 3073 2815 4252 GLUCOSE (M+CL)- 45429 1495795 19515 43732 36232 1479520 30691 58079 88989 866018 1118044 GLUTAMINE (M-H)- 19461 15741 15742 20655 19890 9010 14424 22023 11132 16110 19234 GLUTARIC ACID (M-H)- 48830 28129 5887 38942 18813 6451 25673 GLUTATHIONE (OXIDIZED) (M-H)- 1775 2926 2343 3812 5782 2944 2454 4811 4348 2999 4231 GLYCOCHOLIC ACID (2M-H)- 3403 6121 5715 GLYCOCHOLIC ACID (M-H)- 290080 381289 7614 553981 90197 100695 168449 531285 74891 226304 53284 HEPTADECANOIC ACID (M-H)- 99028 163705 151536 128413 153110 50235 116970 133187 40536 85424 98349 HEXACOSANOIC ACID (M-H)- 10033 11367 10714 49148 11338 6326 6580 13552 8107 5077 8661 HIPPURIC ACID (M-H)- 924041 395314 381368 200604 316902 188317 138693 111989 286201 413055 242291 HOMOVANILLIC ACID (2M-H)- 6549 6543 6448 7761 6742 6348 6561 7038 6948 6334 6902 HYODEOXYCHOLIC ACID (M-H)- 169308 312771 194464 106005 119011 92548 189854 158976 333618 61019 160124 HYPOXANTHINE (M-H)- 24414 10375 15458 113742 39108 11685 10157 14949 11047 27212 14492 INOSINE (M-H)- 2915 5113 5150 3469 8457 3859 INOSINE 5'-DIPHOSPHATE (M-H)- 15570 13797 1676 7451 3403 INOSINE 5'-PHOSPHATE (M-H)- 19478 26093 23109 9446 18424 18745 13435 10302 16360 12754 22995 ISOCITRIC ACID (M-H)- 487622 240304 2214664 1456705 667260 692576 2266836 3087447 4379283 726065 3498704 ISOLEUCINE (M-H)- 339026 491037 667403 599978 693319 526061 553690 595526 447022 416967 KYNURENIC ACID (M-H)- 12626 13622 10189 9832 KYNURENINE (M-H)- 35496 46638 48697 48384 26251 38939 27004 31641 37793 17892 26782 L-HISTIDINE (M-H)- 22199 25131 22960 20838 28288 20983 22339 29871 17058 33746 24154 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 629459 603875 598594 627925 617915 605166 603682 624760 636052 646140 634410 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 97743 126346 134060 148213 156422 121540 138284 176412 141695 118397 146994 LAURIC ACID (M-H)- 143498 130152 128370 78775 109841 46327 163736 124718 54943 87390 119838 LIGNOCERIC ACID (M-H)- 19305 22614 23012 77398 20812 11732 17563 27887 16445 16107 22895 LINOLEIC ACID (M-H)- 9416028 3906267 3710937 2324032 4040390 1806530 6634560 4554179 2096672 4502924 6538323 LYSINE (M-H)- 3502 3767 5527 4500 4842 3332 3937 MALEIC ACID (M-H)- 19201 13960 12356 22162 16783 17972 19673 21545 25097 MALIC ACID (M-H)- 61296 38891 71000 40759 71899 27872 52430 53594 61760 50016 60800 MANDELIC ACID (M-H)- 12382 6928 12467 METHIONINE (M-H)- 37360 30912 37625 54322 26277 MYRISTIC ACID (M-H)- 615089 553553 550511 446914 507897 309547 587621 565033 307924 438875 481975 MYRISTOLEIC ACID (M-H)- 245854 92673 84596 45340 109837 32696 158157 89085 32988 120811 107305 N-ACETYL-D-GLUCOSAMINE (M+CL)- 17643 5460 14275 6289 8964 N-ACETYL-D-TRYPTOPHAN (M-H)- 6418 5799 4423 2089 N-ACETYL-DL-METHIONINE (M-H)- 13981 12949 15625 12804 8541 9991 9218 9595 12766 8784 9815 N-ACETYL-L-ALANINE (M-H)- 69054 90654 95031 106959 52800 89479 77931 71562 81942 75728 70666 N-ACETYL-L-PHENYLALANINE (M-H)- 6425 3090 2275 N-ACETYLGLYCINE (M-H)- 17676 10768 41898 18825 16730 10412 24335 14461 16097 10503 14908 N-ACETYLNEURAMINIC ACID (M-H)- 5339 1137 2444 7931 1288 1154 2138 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 187465 242193 59161 156220 124646 221287 44310 143167 N-ETHYLMALEIMIDE (M-H)- 40452 9412 19946 9773 20573 29623 43797 16852 8952 N-NITROSODIETHANOLAMINE (M+CL)- 3708 6115 N-OLEOYLGLYCINE (M-H)- 3129 5691 NAD (M-H)- 1526 2006 1818 1575 1009 2013 3286 NERVONIC ACID (M-H)- 49083 43596 47977 53269 63751 18691 46089 57557 65906 37697 73997 O-SUCCINYL-L-HOMOSERINE (M-H)- 2810 3152 3696 6010 3740 1937 3281 6340 6736 OLEIC ACID (M-H)- 14300000 7381580 4746543 2826312 7467782 1565500 9753309 5923312 2428966 5558280 9223395 ORNITHINE (M-H)- 2344 OXALIC ACID (M-H)- 17391 7561 15638 9493 9826 16992 OXALOACETIC ACID (M-H)-[-H2O] 407547 385215 399033 460876 390667 407711 330543 363067 363765 396816 388422 PALMITIC ACID (M-H)- 4273718 2496932 1813236 1296964 2691040 694426 3596974 2876346 732757 1588465 2709415 PALMITOLEIC ACID (M-H)- 2327913 1138890 1148123 577811 1138854 434561 1609070 848023 518580 1400423 1382279 PANTOTHENIC ACID (M-H)- 81253 43319 36026 34643 51814 32038 31182 45389 42280 34238 29063 PHENYLALANINE (M-H)- 1360985 1291320 1432206 1127358 1454158 1185388 1293523 1783455 1109793 1269688 1249174 PHYTANIC ACID (M-H)- 43692 80013 54299 46013 68644 34566 50940 125460 30763 44897 64622 PIMELIC ACID (M-H)- 12679 8005 7803 5530 PROSTAGLANDIN E2 (M+CL)- 3435 4055 4545 RAFFINOSE (M+CL)- 6390 11174 4581 12851 3283 9196 RIBOFLAVIN (M-H)- 3566 RIBOSE (M+CL)- 3803 2141 RIBOSE 5-PHOSPHATE (M-H)- 1219 SALICYLATE #2 (M-H)- 73497 29103 21820 63162 23848 76127 18927 39473 35705 43762 52641 SEBACIC ACID (M-H)- 18123 7021 13184 17213 14353 9189 12293 50580 14633 10688 33235 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 453452 344202 315905 STACHYOSE (M+CL)- 1467 2633 1173 3718 2317 STEARIC ACID (M-H)- 1377921 1813451 1519153 1322304 1732089 830998 1519287 1949239 718238 1115779 1567303 SUBERIC ACID (M-H)- 46937 25529 23171 25299 26203 17464 26963 26366 28989 19875 37116 SUCCINIC ACID (M-H)- 239074 190526 338753 251174 263528 231090 215092 195076 198635 208487 245616 SUCROSE (M+CL)- 10229 3309 1971 2444 TAURINE (M-H)- 10105 8724 9840 4981 9432 7297 6184 8305 1038 10154 TAUROLITHOCHOLIC ACID (M-H)- 25685 17066 17004 24470 22034 THEOPHYLLINE (M-H)- 184866 31820 8892 13518 6405 7363 27667 3583 3714 THYROXINE (M+CL)- 2175 4891 3822 3701 5352 2889 4140 5294 4825 3977 THYROXINE (M-H)- 21478 12637 30567 24096 30105 36392 25506 30787 43817 32868 32811 TRANS-ACONITIC ACID (M-H)- 331144 160130 246501 198017 250380 225414 213549 238555 197061 262831 242999 TRICOSANOIC ACID (M-H)- 3471 3800 3100 5027 4845 1415 3191 6512 2112 3228 TRIDECANOIC ACID (M-H)- 30622 29920 32862 8544 10141 7589 33590 28642 17232 28396 17873 TRYPTOPHAN (M-H)- 2947573 3674708 3460568 3747524 3293368 2936835 3121201 3974547 3147885 2976854 3124605 TYROSINE (M-H)- 563862 615970 565870 659256 512226 815479 606250 996061 569191 610678 533294 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 17490 16567 20107 19085 2054 6971 11269 7466 18514 URIC ACID (M-H)- 5857633 4589801 5161612 5150128 4459665 5853381 5364981 4134322 6400384 4801984 4965383 URIDINE (M+CL)- 1800163 2224138 1951039 1419821 1932286 1806980 1516306 2027718 1516983 1833277 1699418 URIDINE (M-H)- 175029 246739 167185 125124 204563 127245 147399 142292 162755 171272 118720 VALINE (M-H)- 22228 38764 14930 9310 15150 19617 23998 32652 23221 17449 27730 XANTHINE (M-H)- 89787 57254 82403 63994 97771 52742 74253 61242 58766 93293 84234 ZEATIN [ISTD] (M+CL)- 439220 436464 430742 427986 435371 433981 431000 446666 446684 435712 428331 ZEATIN [ISTD] (M-H)- 254451 268941 243050 261802 277758 265613 262855 277744 290609 269405 266936 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-METHYLURIC ACID (M-H)- 182.0441 2.179 69726 1-METHYLXANTHINE (M-H)- 166.0493 2.541 80220 16:0 LYSO PC (M+CL)- 495.3342 22.238 460602 16:0-18:0 PC (M+CL)- 761.5979 25.426 18631368 18:0 LYSO-PE (M-H)- 481.3187 22.649 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.0692 0.669 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.063 3.491 853180 2-HYDROXYBUTYRIC ACID (M-H)- 104.0475 1.75 11266 24:0 SM (D18:1/24:0) (M+CL)- 814.6936 27.776 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0574 3.802 440177 3-METHOXYTYROSINE (M-H)- 211.0831 1.979 9307 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.296 440877 3-METHYLXANTHINE (M-H)- 166.0488 2.395 70639 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.699 70 4-NITROPHENOL (M-H)- 139.027 7.014 980 4-PYRIDOXIC ACID (M-H)- 183.0527 1.85 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0888 4.471 439176 5-AMINOPENTANOIC ACID (M-H)- 117.0777 0.774 138 5-HYDROXYTRYPTOPHAN (M-H)- 220.0827 1.757 439280 5-OXOPROLINE (M-H)- 129.0423 1.16 7405 ADIPIC ACID (M-H)- 146.0578 3.552 196 ALPHA-KETO-GLUTARIC ACID (M-H)- 146.0215 0.89 51 ARACHIDIC ACID (M-H)- 312.3028 23.584 10467 ARACHIDONATE #2 (M-H)- 304.246 22.83 444899 ARACHIDONIC ACID (M-H)- 304.2409 22.686 444899 AZELAIC ACID (M-H)- 188.1045 10.771 2266 BEHENIC ACID (M-H)- 340.334 24.105 8215 BETA-CAROTENE (M-H)- 536.4331 23.227 5280489 BILIVERDIN (M-H)- 582.2507 18.686 5280353 CHOLIC ACID (M+CL)- 408.2876 20.447 221493 CHOLIC ACID (M-H)- 408.2869 20.441 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2869 23.25 5282768 CITRIC ACID (M-H)- 192.0267 1 311 CITRULLINE (M-H)- 175.095 0.632 9750 CORTICOSTERONE (M+CL)- 346.2148 15.46 5753 CORTISOL (M+CL)- 362.2095 13.876 5754 CORTISONE (M+CL)- 360.1938 13.447 222786 CREATINE (M-H)- 131.069 0.641 586 DECANOIC ACID (M-H)- 172.1457 19.87 2969 DEHYDROASCORBIC ACID (M-H)- 174.0163 0.827 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1666 15.417 12594 DEOXYADENOSINE (M+CL)- 251.1029 1.76 13730 DEOXYCHOLIC ACID (2M-H)- 392.292 21.687 222528 DEOXYCHOLIC ACID (M+CL)- 392.2939 21.708 222528 DEOXYCHOLIC ACID (M-H)- 392.2928 21.714 222528 DEOXYURIDINE (M+CL)- 228.0734 1.638 13712 DEOXYURIDINE (M-H)- 228.0733 1.534 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2411 22.669 445580 DUMP (M-H)- 308.042 0.961 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3458 19.887 115196 ERUCIC ACID (M-H)- 338.3184 23.659 5281116 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.186 23.263 447277 GLUCOSE (M+CL)- 180.0622 0.612 5793 GLUTAMINE (M-H)- 146.0689 0.59 5961 GLUTARIC ACID (M-H)- 132.0422 2.038 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.15 1.333 65359 GLYCOCHOLIC ACID (2M-H)- 465.3089 18.97 10140 GLYCOCHOLIC ACID (M-H)- 465.3089 18.97 10140 HEPTADECANOIC ACID (M-H)- 270.2557 22.991 10465 HEXACOSANOIC ACID (M-H)- 396.3968 25.756 10469 HIPPURIC ACID (M-H)- 179.058 4.787 464 HOMOVANILLIC ACID (2M-H)- 182.0588 5.717 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2952 22.861 5283820 HYPOXANTHINE (M-H)- 136.0372 1.067 790 INOSINE (M-H)- 268.0816 1.788 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0172 0.698 6831 INOSINE 5'-PHOSPHATE (M-H)- 348.0416 0.944 8582 ISOCITRIC ACID (M-H)- 192.0265 0.721 5318532 ISOLEUCINE (M-H)- 131.094 1.494 6306 KYNURENIC ACID (M-H)- 189.041 4.89 3845 KYNURENINE (M-H)- 208.0835 2.162 161166 L-HISTIDINE (M-H)- 155.0689 0.589 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0842 3.574 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.286 227 LAURIC ACID (M-H)- 200.1774 21.76 3893 LIGNOCERIC ACID (M-H)- 368.3653 24.801 11197 LINOLEIC ACID (M-H)- 280.2408 22.702 5280450 LYSINE (M-H)- 146.1046 0.564 5962 MALEIC ACID (M-H)- 116.011 0.949 444266 MALIC ACID (M-H)- 134.021 0.78 222656 MANDELIC ACID (M-H)- 152.0469 5.635 11914 METHIONINE (M-H)- 149.0496 0.919 6137 MYRISTIC ACID (M-H)- 228.2091 22.439 11005 MYRISTOLEIC ACID (M-H)- 226.1931 22.046 5281119 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0923 0.643 446101 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.1005 7.95 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.061 4.047 448580 N-ACETYL-L-ALANINE (M-H)- 131.0578 1.476 88064 N-ACETYL-L-PHENYLALANINE (M-H)- 207.088 7.705 74839 N-ACETYLGLYCINE (M-H)- 117.0422 0.898 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1042 0.651 444885 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 175.0606 0.717 439918 N-ETHYLMALEIMIDE (M-H)- 125.0473 3.395 4362 N-NITROSODIETHANOLAMINE (M+CL)- 134.0715 1.018 14223 N-OLEOYLGLYCINE (M-H)- 339.274 22.529 6436908 NAD (M-H)- 663.1047 0.968 5893 NERVONIC ACID (M-H)- 366.3497 24.181 5281120 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.072 0.861 439406 OLEIC ACID (M-H)- 282.2565 22.908 445639 ORNITHINE (M-H)- 132.0895 0.563 6262 OXALIC ACID (M-H)- 89.9965 0.6 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.544 970 PALMITIC ACID (M-H)- 256.2405 22.829 985 PALMITOLEIC ACID (M-H)- 254.225 22.564 445638 PANTOTHENIC ACID (M-H)- 219.1103 3.273 6613 PHENYLALANINE (M-H)- 165.0788 2.48 6140 PHYTANIC ACID (M-H)- 312.3023 23.259 10380830 PIMELIC ACID (M-H)- 160.0731 5.704 385 PROSTAGLANDIN E2 (M+CL)- 352.222 16.808 5280360 RAFFINOSE (M+CL)- 504.1655 0.663 439242 RIBOFLAVIN (M-H)- 376.1388 7.623 493570 RIBOSE (M+CL)- 150.0553 0.652 5779 RIBOSE 5-PHOSPHATE (M-H)- 230.0183 0.674 439167 SALICYLATE #2 (M-H)- 138.0314 8.188 338 SEBACIC ACID (M-H)- 202.1203 13.002 5192 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 257.1066 0.722 439285 STACHYOSE (M+CL)- 666.2183 0.663 439531 STEARIC ACID (M-H)- 284.2719 23.173 5281 SUBERIC ACID (M-H)- 174.0874 8.274 10457 SUCCINIC ACID (M-H)- 118.0266 1.291 1110 SUCROSE (M+CL)- 342.1125 0.645 5988 TAURINE (M-H)- 125.0147 0.584 1123 TAUROLITHOCHOLIC ACID (M-H)- 483.2975 21.755 439763 THEOPHYLLINE (M-H)- 180.0638 4.415 2153 THYROXINE (M+CL)- 776.6852 16.267 5819 THYROXINE (M-H)- 776.6864 16.263 5819 TRANS-ACONITIC ACID (M-H)- 174.0161 1.137 444212 TRICOSANOIC ACID (M-H)- 354.3493 24.428 17085 TRIDECANOIC ACID (M-H)- 214.1928 22.158 12530 TRYPTOPHAN (M-H)- 204.0878 3.574 6305 TYROSINE (M-H)- 181.0734 1.289 6057 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 607.0811 1.268 445675 URIC ACID (M-H)- 168.028 0.974 1175 URIDINE (M+CL)- 244.0694 1.306 6029 URIDINE (M-H)- 244.0689 1.331 6029 VALINE (M-H)- 117.0779 0.87 6287 XANTHINE (M-H)- 152.033 1.236 1188 ZEATIN [ISTD] (M+CL)- 219.1119 3.863 449093 ZEATIN [ISTD] (M-H)- 219.1119 3.864 449093 METABOLITES_END #END