#METABOLOMICS WORKBENCH araskind_20170619_182922 DATATRACK_ID:1055 STUDY_ID:ST000751 ANALYSIS_ID:AN001178 PROJECT_ID:PR000541 VERSION 1 CREATED_ON July 4, 2017, 1:34 pm #PROJECT PR:PROJECT_TITLE Mouse placentas-DEHP exposure PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pregnant mice were treated with DEHP or vehicle control and placenta were PR:PROJECT_SUMMARY removed for metabolomics analysis PR:INSTITUTE University of Michigan PR:DEPARTMENT Environmental Health PR:LABORATORY Loch-Caruso Lab PR:LAST_NAME Loch-Caruso PR:FIRST_NAME Rita PR:ADDRESS Ann Arbor, MI PR:EMAIL rlc@umich.edu PR:PHONE 734-936-1256 #STUDY ST:STUDY_TITLE Mouse placentas-DEHP exposure (part II) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Pregnant mice were treated for 14 days (from GD 0.5-13.5) with 125mg/kg/day DEHP ST:STUDY_SUMMARY or vehicle control (corn oil) via oral gavage. After the last treatment, mice ST:STUDY_SUMMARY were euthanized and placenta were removed and flash frozen in liquid nitrogen. ST:STUDY_SUMMARY Placentas were then stored at -80 celsius. 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 2 ST:TOTAL_SUBJECTS 13 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0018494 S00028203 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018495 S00028204 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018496 S00028205 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018497 S00028206 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018498 S00028207 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018499 S00028208 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018500 S00028209 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0018501 S00028210 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018502 S00028211 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018503 S00028212 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018504 S00028213 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018505 S00028214 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018505 S00028215 Treatment:DEHP SUBJECT_SAMPLE_FACTORS SU0018506 S00028216 Treatment:DEHP #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 S00028203 S00028204 S00028205 S00028206 S00028207 S00028208 S00028209 S00028210 S00028211 S00028212 S00028213 S00028214 S00028215 S00028216 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP Treatment:DEHP 16:0 LYSO PC (M+CL)- 162949 95790 154217 179229 162525 148796 116118 152125 154528 141035 158061 148662 163745 178763 16:0-18:0 PC (M+CL)- 169723 84805 102908 93555 194798 146943 169095 107910 134973 169482 126195 123251 125287 209980 18:0 LYSO-PE (M-H)- 5779389 1045615 4153504 6068973 5151238 3239659 1256454 2957403 4965208 3367670 5785085 3772416 3593789 5838341 2'-DEOXYINOSINE (M+CL)- 5423 12127 8220 2'-DEOXYINOSINE (M-H)- 58518 29080 46823 43111 39710 63727 11997 44102 94775 66195 54483 36747 59720 57530 2-DEOXY-D-GLUCOSE (M+CL)- 21532 21331 5017 60453 7940 10593 3394 23668 2619 4338 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 188186 105787 184794 221412 212875 196512 103695 189909 148243 109779 338275 141058 244203 529690 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)- 14391 17341 15996 21151 19417 23105 14451 33220 27144 2-HYDROXYBUTYRIC ACID (M-H)- 19346 13925 56363 69371 23400 112929 46161 14471 24218 16420 36021 2-METHYLMALEIC ACID #2 (M-H)- 37626 11003 15281 11471 13111 14596 29684 22229 2-METHYLMALEIC ACID (M-H)- 8548 5331 4829 14039 6444 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 1765 2305 1820 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 180095 77124 258656 247417 232912 150146 105311 210575 175774 93215 273083 175388 255353 279901 3-(4-HYDROXYPHENYL)PYRUVIC ACID (M-H)- 3270 1528 24993 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 84014 28805 178398 165083 107202 124890 16464 93963 95371 74073 83247 40344 214329 367833 3-HYDROXYKYNURENINE (M-H)- 3149 2043 2821 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 8572 20990 45166 33401 23103 13029 46128 7817 15911 26084 41822 107684 3-UREIDOPROPIONIC ACID (M-H)- 8383 4-COUMARIC ACID (M-H)- 12529 25434 39302 33295 2354 8439 28385 4215 4-HYDROXYBENZOIC ACID (M-H)- 4249 5667 2370 4-HYDROXYPHENYLACETIC ACID (M-H)- 1300 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 19806 32428 102524 70797 26720 46658 30273 76958 20335 14022 39983 53916 76278 182936 4-NITROPHENOL (M-H)- 87738 13497 13560 10979 9758 10932 13265 17377 13831 13680 14423 12211 4-PYRIDOXIC ACID (M-H)- 12593 10927 14053 6890 11012 8663 3832 8593 5'-METHYLTHIOADENOSINE (M+CL)- 10340 3515 12859 9327 8422 12586 4560 9406 8551 10956 7485 5349 10951 11077 5-HYDROXYINDOLEACETIC ACID (M-H)- 754165 172879 17654 27904 580498 25231 238770 19811 663354 435442 495352 321792 582825 15264 5-HYDROXYTRYPTOPHAN (M-H)- 9376 3883 5496 11354 9224 7315 5-METHYLTETRAHYDROFOLIC ACID (M-H)- 6875 7203 6807 5054 7061 4236 3603 2924 12164 13403 5-OXOPROLINE (M-H)- 693752 198605 572892 653404 704866 1123091 324058 1538311 1080891 708731 274358 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 3702 8128 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 210282 279914 42406 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 7426 ADIPIC ACID (M-H)- 21830 15984 20042 9819 14697 10977 11936 13635 11049 11329 12772 12453 ADP-RIBOSE (M-H)- 9344 1986 1106 5851 5736 4759 17163 20738 ALLANTOIN (M-H)- 9736 29305 20675 21532 17766 31861 12857 27326 10021 25080 ALLOPREGNANOLONE (M+CL)-[-H2O] 4002 3715 ARACHIDIC ACID (M-H)- 224272 83990 140403 182606 140949 128464 89266 133720 159218 225267 121458 136597 138084 135620 ARACHIDONATE #2 (M-H)- 891995 183435 763642 677085 685411 593398 199012 354534 864524 607676 815095 472915 528522 866675 ARACHIDONIC ACID (M-H)- 21700000 5111317 18600000 22000000 20500000 15100000 7177359 14600000 20500000 17500000 21000000 13800000 15500000 17700000 ASPARAGINE (M-H)- 9562 ASPARTIC ACID (M-H)- 12627 52787 23712 126326 30173 5865 17461 20842 41610 AZELAIC ACID (M-H)- 274778 124426 197628 84614 105460 99682 126415 134890 115231 108564 145198 BEHENIC ACID (M-H)- 103871 61785 79772 97924 82783 71645 91992 70660 96634 89848 80148 125145 68276 66660 BENZOIC ACID #2 (M-H)- 5224 BENZOIC ACID (M-H)- 18370 8909 10773 13002 24112 16393 13775 15359 22401 21516 22049 BILIVERDIN (M-H)- 49972 34722 34947 44019 35470 64397 52331 57812 41064 23923 77325 82736 BIOTIN (M-H)- 21085 18406 20495 24850 24460 18912 14584 13700 14497 28267 56425 BIS-GAMMA-GLUTAMYLCYSTINE (M-H)- 3648 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 23588 26055 21941 14425 4451 25620 21590 14643 34341 CAPRYLIC ACID (M-H)- 1339 2147 CHOLESTEROL HYDROGEN SULFATE (M-H)- 410911 42850 55571 43808 66154 45013 413028 157271 128429 64043 279769 2036616 CHOLIC ACID (M+CL)- 3226 5915 12067 46588 8693 3586 6361 56786 16952 57342 CHOLIC ACID (M-H)- 60318 56395 20155 81552 20664 122609 694996 140396 72836 55286 82264 972473 216247 947908 CIS-11-EICOSENOIC ACID (M-H)- 925909 277161 668050 882657 714096 654644 270324 425540 847567 658656 585992 570433 586324 785920 CITRAMALIC ACID (M-H)- 35817 CITRIC ACID (M-H)- 59371 4808 CITRULLINE (M-H)- 2204 1404 CORTICOSTERONE (M+CL)- 46749 50692 73496 157449 66868 28845 71658 15353 65665 61672 88701 51283 CORTISOL 21-ACETIC ACID (M+CL)- 1035 CREATINE (M-H)- 16942 40655 26158 54947 35245 CYSTINE (M-H)- 4055 4330 9584 7899 7052 13630 10611 16749 4822 5972 5655 7241 3347 10253 CYTIDINE (M+CL)- 2423 CYTIDINE 5'-DIPHOSPHOCHOLINE (2M-H)- 2766 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 2297 2646 3741 D-GLUCOSAMINE (M+CL)- 20431 D-GLUCOSAMINE 6-SULFATE (M-H)-[-H2O] 1519 2433 D-GLUCOSE 6-PHOSPHATE (M-H)- 411669 231602 363597 34263 537861 59616 88622 485200 577848 408438 663199 864888 34867 DECANOIC ACID (M-H)- 6150 5591 6127 6594 6309 6734 6590 7379 DEHYDROASCORBIC ACID (M+CL)- 244557 1138600 236997 218024 409448 182343 326527 280534 449820 825839 151552 102724 DEHYDROASCORBIC ACID (M-H)- 1011173 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 3267 DEOXYADENOSINE (M+CL)- 8433 1867 11703 8005 DEOXYCHOLIC ACID (M+CL)- 4547 2408 7534 DEOXYCHOLIC ACID (M-H)- 41184 29182 33735 37906 41437 32570 70827 128380 DEOXYURIDINE (M+CL)- 325828 331685 465975 485764 285765 564258 126710 519577 588347 252426 257161 603486 809344 611565 DEOXYURIDINE (M-H)- 126035 257476 210861 184605 112341 240155 280550 386036 166620 168986 499932 330007 235741 DGDP (M-H)- 15205 DIETHYLSTILBESTROL (M-H)- 1362 3225 DIHYDROOROTIC ACID (M-H)- 11385 3583 1914 9464 14438 6220 DIHYDROXYFUMARIC ACID (M-H)- 5146 8309 2269 4097 4516 4751 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 50925 151752 71180 56242 62440 75784 219923 126990 82110 173988 96334 120364 48978 40386 DOCOSAHEXAENOIC ACID (M-H)- 20600000 3843893 17000000 21100000 17400000 15400000 5537072 11800000 19300000 16600000 16300000 12700000 13600000 17900000 DUMP (M-H)- 30718 161045 108907 92949 100904 50282 146696 96015 101697 121211 28183 36658 EPIBRASSINOLIDE [ISTD] (M+CL)- 391885 434833 422160 413804 428525 434119 441413 395955 398892 430046 427663 434888 408371 412584 ERUCIC ACID (M-H)- 207996 67597 123584 160963 141368 121268 128855 104064 159770 177836 105216 144891 99452 124562 ETHANOLAMINE PHOSPHATE (M-H)- 23167 20420 40985 30232 18654 13680 ETHYLMALONIC ACID (M-H)- 7123 3453 FUMARIC ACID (2M-H)- 6789 9840 7127 7930 19325 7472 FUMARIC ACID (M-H)- 150593 188102 233666 197649 170398 334861 182941 194379 300893 334080 245326 193548 383844 387119 GALACTARIC ACID (M-H)- 10644 GDPMANNOSE (M-H)- 1296 1377 1287 GERANYL DIPHOSPHATE (M-H)- 5052 GLUCONIC ACID (M-H)- 24958 12581 60057 GLUCOSE (M+CL)- 169021 708834 694717 505428 256352 934400 98172 941956 269594 190329 244135 308724 21985 155225 GLUCURONIC ACID (M-H)- 1720 GLUTAMIC ACID (M-H)- 393623 478584 157956 190911 616433 383754 537921 103422 67135 179867 253824 422737 GLUTAMINE (M-H)- 29856 16511 32845 4782 29768 92143 GLUTARIC ACID (M-H)- 63003 42253 91825 81112 46980 119691 36602 56253 83510 90796 48140 38527 84389 115923 GLUTATHIONE (OXIDIZED) (M-H)- 217732 105210 396421 202694 223419 519953 28080 428907 140037 536029 150548 38299 264055 384542 GLYCEROL 2-PHOSPHATE (M-H)- 8194 10552 7317 63220 38979 42079 47501 GLYCEROL MYRISTATE (M+CL)- 6869 GLYCOCHOLIC ACID (M-H)- 1802 2642 3133 1433 2947 23774 3060 1107 34029 4878 GLYOXYLIC ACID (M-H)- 1473 GUANINE (M-H)- 7751 1592 3766 8162 13279 GUANOSINE (M+CL)- 52858 11118 26096 33511 37870 32642 34597 39931 24715 24534 28374 18903 33442 53440 GUANOSINE (M-H)- 1254181 342268 698382 804888 1218004 900524 896768 723545 779252 832804 1013355 546455 959180 1252389 GUANOSINE 5'-PHOSPHATE (M-H)- 23030 19508 52387 36777 32607 8212 49128 17380 HEPTADECANOIC ACID (M-H)- 305745 161953 261140 237704 243646 201276 191491 222777 253448 254098 282545 264095 210545 333950 HEXACOSANOIC ACID (M-H)- 3683 4322 HIPPURIC ACID (M-H)- 156939 79300 85391 80212 105812 132319 72291 156394 110401 56584 90870 79876 117022 HOMOSERINE (M-H)- 21982 50853 10554 15012 28584 71467 29913 11606 9895 21766 11147 15459 14510 HOMOVANILLIC ACID (2M-H)- 10894 13567 13232 11384 10116 9917 11546 10746 13290 11626 10672 11863 11440 10651 HOMOVANILLIC ACID (M-H)- 2339 HYODEOXYCHOLIC ACID (M-H)- 419503 51218 519954 354843 14974 23371 320271 203356 516716 373183 75677 211076 518005 556742 HYPOXANTHINE (M-H)- 4050216 1770500 3098226 2843917 3643214 2442173 1698790 1530672 2785292 3908563 3517180 1500121 75479 65110 INOSINE (M+CL)- 751799 92803 572265 674954 353079 659732 470122 473786 402643 429633 373107 223593 785846 836369 INOSINE (M-H)- 7016363 2849646 5862989 13000000 14000000 7166579 10500000 11200000 9869673 11300000 10200000 8482860 15500000 17700000 INOSINE 5'-DIPHOSPHATE (M-H)- 1166 3547 3554 1237 5483 INOSINE 5'-PHOSPHATE (M-H)- 43353 45282 134531 87332 82223 7721 28529 109982 10156 54540 47768 40910 6808 13035 ISOCITRIC ACID (M-H)- 113831 315081 151685 9859 212781 26289 62986 197211 15462 18470 11046 270615 81201 66133 ISOLEUCINE (M-H)- 1530785 721726 1594199 1376905 1397244 1408071 1158636 1191870 1535334 1266928 1349004 1515879 1573205 1465441 KYNURENIC ACID (M-H)- 6378 4315 8811 14889 6138 7869 8065 10724 11940 3797 12421 9845 13116 KYNURENINE (M-H)- 95596 75684 112939 121632 81342 139830 28256 77489 129213 49770 81802 119646 163812 114870 L-ARGININE (M-H)- 1710 L-CARNITINE (M+CL)- 89295 274475 220823 47863 134896 374452 587840 265665 73562 16231 139184 131983 22096 L-FUCOSE 1-PHOSPHATE (2M-H)- 1820 1892 L-HISTIDINE (M-H)- 23570 16515 21657 1983 74633 1055 18444 3003 77479 132972 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 818560 1009978 906477 883840 862107 884937 908865 927897 896944 941711 896635 921937 838446 800805 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 276113 277338 303145 298093 284119 288520 273280 296975 299904 295192 304457 292118 274282 268641 LAURIC ACID (M-H)- 46021 35014 38021 37895 36884 36823 36630 55907 31102 35312 49212 43357 48349 43626 LIGNOCERIC ACID (M-H)- 26633 113932 28725 23518 28981 168994 63182 56798 62472 52709 118722 29235 10946 LINOLEIC ACID (M-H)- 3691707 1623060 3500022 3815841 3465158 4088326 2647600 2731593 4235625 5137586 3445235 4109829 3786196 3654599 LYSINE (M-H)- 3454 3203 3313 4443 1503 8531 LYSOPHOSPHATIDIC ACID (M-H)- 7455 M-HYDROXYMANDELIC ACID (2M-H)- 3466 MALEIC ACID (M-H)- 151876 188102 179198 177743 156209 303288 181783 58001 205551 244995 204721 112530 27091 386781 MALIC ACID (M-H)+[-H2O] 195204 178872 141800 207776 131995 186676 54748 95753 31739 185756 222931 MALIC ACID (M-H)- 123826 211880 158332 604383 859016 1377952 584876 787840 77604 2321545 91414 656197 2479907 2381593 MALONIC ACID (M-H)- 31117 23192 26328 30568 18132 13131 20950 19110 16828 29160 17286 16344 25988 MANDELIC ACID (M-H)- 4332 4377 6857 METHIONINE (M-H)- 68233 51660 63219 METHYL BETA-D-GALACTOSIDE (M+CL)- 54172 66099 63169 18012 71841 54894 48558 41652 METHYLMALONIC ACID (M-H)- 53673 36200 51951 92214 23664 16907 60708 352437 237322 MEVALONIC ACID (M-H)- 2984 MYRISTIC ACID (M-H)- 405723 330087 386861 414164 356002 331380 356899 392111 410043 359043 395770 404530 407392 159263 MYRISTOLEIC ACID (M-H)- 50638 25237 52240 71645 51563 43752 43454 57863 57219 35989 65110 77789 50621 53210 N-ACETYL-ASPARTIC ACID (M-H)- 373035 1213686 266989 N-ACETYL-D-GLUCOSAMINE (M+CL)- 26688 29879 6747 82898 48278 12758 14373 13385 48792 227188 8987 8073 N-ACETYL-D-TRYPTOPHAN (M-H)- 19324 10165 12012 20058 13692 26154 23507 23444 10012 10832 28263 20991 21035 N-ACETYL-DL-METHIONINE (M-H)- 766296 173583 542953 584866 587410 589276 239814 430193 670614 425829 499378 323743 582745 604662 N-ACETYL-DL-SERINE (M-H)- 402131 207708 485043 148940 47824 N-ACETYL-L-ALANINE (M-H)- 496764 156455 409796 500620 441519 418562 182522 399101 544986 312909 440847 285776 361024 392319 N-ACETYL-L-LEUCINE (M-H)- 42758 17170 32585 28879 40577 33442 20578 33371 22064 16716 42660 24207 35106 31411 N-ACETYL-L-PHENYLALANINE (M-H)- 18873 9786 17793 15526 18529 16727 17816 21026 13575 9691 24891 25791 22359 20599 N-ACETYLGLYCINE (M-H)- 16413 N-ACETYLNEURAMINIC ACID (M-H)- 79414 45734 13002 53573 177897 26887 81468 20676 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 8311 2164 2566 3752 8095 36793 N-FORMYLGLYCINE (M-H)- 10803 NAD (M-H)- 3754 3123 5880 3707 5296 NERVONIC ACID (M-H)- 760840 262689 526955 787858 608791 497125 419593 447869 733789 471474 504189 749923 381147 584237 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M-H)- 1678 1921 2263 O-SUCCINYL-L-HOMOSERINE (M-H)- 21043 21070 23073 9311 11652 23846 18799 OLEIC ACID (M-H)- 11500000 2787964 9147202 9974100 9865427 8761033 3220125 5494577 12100000 10600000 9079144 7189412 7518518 12300000 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 3613 3637 6883 OROTIC ACID (M-H)- 37109 11696 10708 19350 12887 17594 27563 20622 15845 11768 17103 28301 OXALIC ACID (M-H)- 1101 1290 3137 OXALOACETIC ACID (M-H)-[-H2O] 728733 873502 851413 824658 819976 697188 832359 825351 714468 774659 757607 735687 663445 682831 PALMITIC ACID (M-H)- 7374405 2363280 6772994 6553199 6391413 5567143 2886376 4227514 7426252 6811780 6730114 5891647 5455299 8960067 PALMITOLEIC ACID (M-H)- 1461137 351374 1325048 1706665 1269373 1146494 534487 930907 1396450 1315573 1208738 948104 1162759 1261685 PANTOTHENIC ACID (M+CL)- 90970 20413 81586 85572 84810 83759 48977 63721 69861 62818 52508 39627 86087 125930 PANTOTHENIC ACID (M-H)- 5820246 1546202 5166549 5217241 5563947 5752659 3553342 4818314 5394272 4854766 3729410 3003124 5529876 8764826 PHENYLALANINE (M-H)- 3133870 1147656 3010597 2945418 2737292 2966424 1978470 2192954 2838159 2451059 2357148 2461385 3553785 3693274 PHENYLPYRUVIC ACID (M-H)- 12614 PHTHALIC ACID (M-H)- 9443 4057 3580 19033 37149 26885 48769 24815 52790 50968 PHYTANIC ACID (M-H)- 47338 23612 35777 41757 32377 36438 27491 29350 41948 35655 33482 33541 34886 40307 PIMELIC ACID (M-H)- 8745 3007 PROPENOIC ACID (M-H)- 7001 25301 11163 33676 30288 75461 35889 34070 31470 48598 52092 PROTOPORPHYRIN (M-H)- 34155 9608 23688 17851 30902 57173 6463 12137 30879 23646 17713 14524 23873 84594 PURINE (M-H)- 4675 9789 PYRUVIC ACID (M-H)- 6752 62457 48401 5856 7352 43685 7668 RAFFINOSE (M+CL)- 291875 285306 204665 41097 467824 83987 122226 138211 105813 28858 220165 202803 28121 69543 RETINOIC ACID (M-H)- 4050 1850 RIBITOL (M+CL)- 12997 24280 6340 RIBOFLAVIN (M+CL)- 4478 3866 2656 4196 5658 RIBOFLAVIN (M-H)- 27370 13692 22917 26058 26030 27567 13407 21751 32550 24465 22165 19205 31552 35116 RIBOSE (M+CL)- 36816 20949 30630 79499 29528 27821 17063 134623 4853 RIBOSE 5-PHOSPHATE (M-H)- 13465 5192 13740 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 35702 13877 38708 40724 29348 34127 23008 19659 50710 41099 36220 39849 42855 26702 SEBACIC ACID (M-H)- 5484 SERINE (M-H)- 1645 6121 6597 4427 5624 9027 3952 5582 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 31265 8540 STACHYOSE (M+CL)- 138381 81570 88606 11854 187235 40741 2099 58266 26044 15972 68422 48978 13797 24886 STACHYOSE (M-H)- 33449 11849 18976 19898 30408 28516 11153 23085 7126 9512 4505 12702 19065 STEARIC ACID (M-H)- 15300000 5043129 11900000 14000000 13000000 10200000 5700322 7859065 14800000 12600000 12800000 13100000 10000000 15800000 SUBERIC ACID (M-H)- 39835 21050 25679 25412 17009 20119 18038 19623 18114 20023 22416 22743 26173 23869 SUCCINIC ACID (M-H)- 2674144 1281424 2534754 1648386 1757712 2505851 2115835 2392288 850450 810389 1496419 2057243 3326301 4544521 SUCROSE (M+CL)- 179404 151604 75530 24427 500461 236324 157911 101634 131374 40261 163486 504857 64937 26319 TAURINE (M-H)- 111420 239765 321855 56839 88359 348477 201880 308278 290766 131316 175986 120248 341679 545266 THEOPHYLLINE (M-H)- 10703 8155 4160 6524 12941 THYMIDINE (M+CL)- 120429 51101 116265 113910 90162 168184 60447 85585 125039 164383 84182 77959 171008 197047 THYMIDINE (M-H)- 139010 67952 140649 125632 116372 206681 73211 122545 179217 237961 128633 115038 187325 204549 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 20611 14130 28592 23614 10159 6266 THYMINE (M-H)- 26682 20973 25571 25099 28522 38386 22475 24244 45148 29232 33248 29984 33881 31474 TRANS-ACONITIC ACID (M-H)- 119798 391619 TRICARBALLYLIC ACID (M-H)- 9017 54349 16583 TRICARBALLYLIC ACID (M-H)-[-H2O] 13921 8948 5724 9283 20705 21619 30922 19943 35182 11499 30775 32107 16755 16844 TRICOSANOIC ACID (M-H)- 4168 8130 3552 3586 2891 3441 13688 5725 5177 3740 4540 10320 2085 1542 TRIDECANOIC ACID (M-H)- 5921 12963 12672 14680 6062 11407 13410 5812 12630 12179 13656 5520 14140 12235 TRYPTOPHAN (2M-H)- 11508 TRYPTOPHAN (M-H)- 2190313 1546208 2274432 2527043 2216462 2359273 1847948 2061032 2198572 2131119 2020796 1921609 2464800 2912906 TYROSINE (M-H)- 677553 433808 725963 701674 632630 656563 642241 475782 752377 705708 642058 726580 694600 600578 UDP-GLUCOSE (M-H)- 308128 91090 226672 104872 273643 279486 73668 55246 108400 148593 64763 62242 90235 158466 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)+[-H2O] 1304 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 13442 54318 13786 38645 277325 536413 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 793409 643905 470946 1391989 286987 483991 118542 544042 730210 URACIL (M-H)- 689591 474036 546519 656232 511871 421461 619966 751916 URACIL 5-CARBOXYLIC ACID (M-H)- 14547 8285 URIC ACID (M-H)- 1065902 373433 1094356 1455333 1302560 46751 1223665 1425947 778952 361996 1396943 1133885 392002 73338 URIDINE (M+CL)- 1605795 251061 1233944 1535069 1188761 1423094 947401 943937 738079 1713149 979118 903757 2122151 2024964 URIDINE (M-H)- 1265425 402431 592534 945993 990366 1103498 730765 824196 920234 1647935 657026 1093794 1009116 911569 URIDINE-5-MONOPHOSPHATE (M-H)- 177388 124308 309884 236740 102076 250376 66000 230906 54661 216146 76666 53745 316979 380993 UROCANIC ACID (M-H)- 5641 23556 14988 3405 VALINE (M-H)- 36120 27910 23641 43985 42761 21016 41890 25456 45578 49287 27256 33687 15993 XANTHINE (M-H)- 9009494 1495088 2613080 4585783 5430184 3520855 3349509 2954756 5976353 3812702 7937282 2516529 2589992 2363056 XANTHOSINE (M-H)- 659414 144583 327742 458564 441745 493282 198016 286394 300862 198458 467974 258092 236148 244621 XANTHOSINE 5'-PHOSPHATE (M-H)- 5084 11421 ZEATIN [ISTD] (M+CL)- 126956 120952 127687 133217 120945 123859 138322 114180 109231 114150 108050 117100 129658 127713 ZEATIN [ISTD] (M-H)- 696253 721133 713037 666091 676905 687097 740063 712641 700020 704927 688500 703766 670628 677379 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 16:0 LYSO PC (M+CL)- 495.334 22.289 460602 16:0-18:0 PC (M+CL)- 761.597 25.612 18631368 18:0 LYSO-PE (M-H)- 481.3177 22.69 9547068 2'-DEOXYINOSINE (M+CL)- 252.0883 2.096 65058 2'-DEOXYINOSINE (M-H)- 252.0853 2.101 65058 2-DEOXY-D-GLUCOSE (M+CL)- 164.0657 0.692 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0627 3.548 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)- 150.0349 3.401 11427 2-HYDROXYBUTYRIC ACID (M-H)- 104.0471 1.742 11266 2-METHYLMALEIC ACID #2 (M-H)- 130.0265 2.378 643798 2-METHYLMALEIC ACID (M-H)- 130.0261 1.843 643798 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 182.0605 3.857 440177 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0572 3.859 440177 3-(4-HYDROXYPHENYL)PYRUVIC ACID (M-H)- 180.0439 2.765 979 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.052 1.647 1662 3-HYDROXYKYNURENINE (M-H)- 224.0801 1.199 11811 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0627 4.476 440877 3-UREIDOPROPIONIC ACID (M-H)- 132.0518 0.893 111 4-COUMARIC ACID (M-H)- 164.0469 6.983 637542 4-HYDROXYBENZOIC ACID (M-H)- 138.0311 4.107 135 4-HYDROXYPHENYLACETIC ACID (M-H)- 152.0461 4.764 127 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0628 4.888 70 4-NITROPHENOL (M-H)- 139.0266 7.105 980 4-PYRIDOXIC ACID (M-H)- 183.0523 1.907 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0894 4.481 439176 5-HYDROXYINDOLEACETIC ACID (M-H)- 191.0608 4.172 1826 5-HYDROXYTRYPTOPHAN (M-H)- 220.0828 1.794 439280 5-METHYLTETRAHYDROFOLIC ACID (M-H)- 459.1885 3.712 9825434 5-OXOPROLINE (M-H)- 129.0419 1.2 7405 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 347.0687 0.936 6083 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.0609 0.935 6083 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 427.0133 0.671 10238 ADIPIC ACID (M-H)- 146.0582 3.6 196 ADP-RIBOSE (M-H)- 559.0666 0.863 33576 ALLANTOIN (M-H)- 158.043 0.655 439714 ALLOPREGNANOLONE (M+CL)-[-H2O] 318.2591 20.914 92787 ARACHIDIC ACID (M-H)- 312.3026 23.646 10467 ARACHIDONATE #2 (M-H)- 304.2407 22.855 444899 ARACHIDONIC ACID (M-H)- 304.2406 22.731 444899 ASPARAGINE (M-H)- 132.0528 0.601 6267 ASPARTIC ACID (M-H)- 133.0369 0.622 5960 AZELAIC ACID (M-H)- 188.1044 10.857 2266 BEHENIC ACID (M-H)- 340.3338 24.185 8215 BENZOIC ACID #2 (M-H)- 122.0368 8.407 243 BENZOIC ACID (M-H)- 122.0366 4.982 243 BILIVERDIN (M-H)- 582.2504 18.696 5280353 BIOTIN (M-H)- 244.0879 6.34 11966127 BIS-GAMMA-GLUTAMYLCYSTINE (M-H)- 498.1037 0.961 90657696 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 643.5007 23.219 46891735 CAPRYLIC ACID (M-H)- 144.1146 10.167 379 CHOLESTEROL HYDROGEN SULFATE (M-H)- 466.312 23.885 65076 CHOLIC ACID (M+CL)- 408.2868 20.498 221493 CHOLIC ACID (M-H)- 408.2874 20.498 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2874 23.294 5282768 CITRAMALIC ACID (M-H)- 148.0368 1.277 441696 CITRIC ACID (M-H)- 192.0256 1.039 311 CITRULLINE (M-H)- 175.0956 0.629 9750 CORTICOSTERONE (M+CL)- 346.2142 15.528 5753 CORTISOL 21-ACETIC ACID (M+CL)- 404.2243 15.786 5744 CREATINE (M-H)- 131.0674 0.657 586 CYSTINE (M-H)- 240.0244 0.641 6857538 CYTIDINE (M+CL)- 243.0812 0.688 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (2M-H)- 488.1168 0.562 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 488.1029 0.677 13804 D-GLUCOSAMINE (M+CL)- 179.0787 0.727 439213 D-GLUCOSAMINE 6-SULFATE (M-H)-[-H2O] 259.0344 0.648 3330962 D-GLUCOSE 6-PHOSPHATE (M-H)- 260.0265 0.707 5958 DECANOIC ACID (M-H)- 172.1459 19.952 2969 DEHYDROASCORBIC ACID (M+CL)- 174.0146 0.712 440667 DEHYDROASCORBIC ACID (M-H)- 174.0142 0.709 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1696 15.278 12594 DEOXYADENOSINE (M+CL)- 251.1028 1.924 13730 DEOXYCHOLIC ACID (M+CL)- 392.2908 21.772 222528 DEOXYCHOLIC ACID (M-H)- 392.2926 21.766 222528 DEOXYURIDINE (M+CL)- 228.0741 1.669 13712 DEOXYURIDINE (M-H)- 228.0733 1.692 13712 DGDP (M-H)- 427.0236 1.143 439220 DIETHYLSTILBESTROL (M-H)- 268.1512 18.86 448537 DIHYDROOROTIC ACID (M-H)- 158.0328 0.704 1149667 DIHYDROXYFUMARIC ACID (M-H)- 147.9998 0.733 54678503 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 691.5152 24.769 445468 DOCOSAHEXAENOIC ACID (M-H)- 328.2406 22.712 445580 DUMP (M-H)- 308.046 0.984 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.345 19.957 115196 ERUCIC ACID (M-H)- 338.3184 23.725 5281116 ETHANOLAMINE PHOSPHATE (M-H)- 141.0185 0.756 1015 ETHYLMALONIC ACID (M-H)- 132.0411 2.85 11756 FUMARIC ACID (2M-H)- 116.011 1.26 444972 FUMARIC ACID (M-H)- 116.0108 1.254 444972 GALACTARIC ACID (M-H)- 210.0386 0.687 3037582 GDPMANNOSE (M-H)- 605.0741 0.773 18396 GERANYL DIPHOSPHATE (M-H)- 314.0726 14.209 445995 GLUCONIC ACID (M-H)- 196.0575 0.646 10690 GLUCOSE (M+CL)- 180.0626 0.64 5793 GLUCURONIC ACID (M-H)- 194.0411 0.635 94715 GLUTAMIC ACID (M-H)- 147.0534 0.639 33032 GLUTAMINE (M-H)- 146.0698 0.602 5961 GLUTARIC ACID (M-H)- 132.0417 2.075 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1512 1.385 65359 GLYCEROL 2-PHOSPHATE (M-H)- 172.0128 0.821 2526 GLYCEROL MYRISTATE (M+CL)- 302.2435 22.079 79050 GLYCOCHOLIC ACID (M-H)- 465.3089 19.012 10140 GLYOXYLIC ACID (M-H)- 74 0.679 760 GUANINE (M-H)- 151.0469 0.878 764 GUANOSINE (M+CL)- 283.0928 1.814 6802 GUANOSINE (M-H)- 283.0912 1.833 6802 GUANOSINE 5'-PHOSPHATE (M-H)- 363.0543 0.979 6804 HEPTADECANOIC ACID (M-H)- 270.2555 23.034 10465 HEXACOSANOIC ACID (M-H)- 396.3974 25.719 10469 HIPPURIC ACID (M-H)- 179.0578 4.864 464 HOMOSERINE (M-H)- 119.0582 0.621 12647 HOMOVANILLIC ACID (2M-H)- 182.0586 5.787 1738 HOMOVANILLIC ACID (M-H)- 182.0564 5.789 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2953 22.867 5283820 HYPOXANTHINE (M-H)- 136.0381 1.096 790 INOSINE (M+CL)- 268.0809 1.844 6021 INOSINE (M-H)- 268.0809 1.844 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0099 0.764 6831 INOSINE 5'-PHOSPHATE (M-H)- 348.0471 0.985 8582 ISOCITRIC ACID (M-H)- 192.0242 0.695 5318532 ISOLEUCINE (M-H)- 131.0939 1.624 6306 KYNURENIC ACID (M-H)- 189.0418 5.024 3845 KYNURENINE (M-H)- 208.0832 2.23 161166 L-ARGININE (M-H)- 174.1126 0.61 6322 L-CARNITINE (M+CL)- 161.1043 0.651 10917 L-FUCOSE 1-PHOSPHATE (2M-H)- 244.0322 0.69 439871 L-HISTIDINE (M-H)- 155.0687 0.593 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0838 3.686 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0444 5.381 227 LAURIC ACID (M-H)- 200.1771 21.811 3893 LIGNOCERIC ACID (M-H)- 368.3649 24.891 11197 LINOLEIC ACID (M-H)- 280.2404 22.747 5280450 LYSINE (M-H)- 146.1051 0.536 5962 LYSOPHOSPHATIDIC ACID (M-H)- 436.2535 25.366 3988 M-HYDROXYMANDELIC ACID (2M-H)- 168.0419 2.105 86957 MALEIC ACID (M-H)- 116.011 1.11 444266 MALIC ACID (M-H)+[-H2O] 134.0215 0.822 222656 MALIC ACID (M-H)- 134.0207 0.843 222656 MALONIC ACID (M-H)- 104.0098 0.841 867 MANDELIC ACID (M-H)- 152.0466 5.719 11914 METHIONINE (M-H)- 149.0484 0.855 6137 METHYL BETA-D-GALACTOSIDE (M+CL)- 194.0773 0.894 94214 METHYLMALONIC ACID (M-H)- 118.0264 1.529 487 MEVALONIC ACID (M-H)- 148.0712 1.556 439230 MYRISTIC ACID (M-H)- 228.2086 22.479 11005 MYRISTOLEIC ACID (M-H)- 226.1925 22.163 5281119 N-ACETYL-ASPARTIC ACID (M-H)- 175.0469 0.979 65065 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0866 0.671 446101 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.0998 8.036 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.0613 4.119 448580 N-ACETYL-DL-SERINE (M-H)- 147.0516 0.803 65249 N-ACETYL-L-ALANINE (M-H)- 131.0577 1.514 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1046 7.26 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0906 7.808 74839 N-ACETYLGLYCINE (M-H)- 117.0408 0.918 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1025 0.68 444885 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 175.0628 0.656 439918 N-FORMYLGLYCINE (M-H)- 103.0257 0.646 75606 NAD (M-H)- 663.1075 1.002 5893 NERVONIC ACID (M-H)- 366.3499 24.26 5281120 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M-H)- 664.083 1.009 440334 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.073 0.97 439406 OLEIC ACID (M-H)- 282.2564 22.949 445639 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 216.1717 17.143 79034 OROTIC ACID (M-H)- 156.0153 0.852 967 OXALIC ACID (M-H)- 89.9962 0.637 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.564 970 PALMITIC ACID (M-H)- 256.2405 22.868 985 PALMITOLEIC ACID (M-H)- 254.2247 22.614 445638 PANTOTHENIC ACID (M+CL)- 219.1102 3.315 6613 PANTOTHENIC ACID (M-H)- 219.1108 3.317 6613 PHENYLALANINE (M-H)- 165.0789 2.553 6140 PHENYLPYRUVIC ACID (M-H)- 164.0458 5.496 997 PHTHALIC ACID (M-H)- 166.0261 4.919 1017 PHYTANIC ACID (M-H)- 312.2981 23.303 10380830 PIMELIC ACID (M-H)- 160.0729 5.789 385 PROPENOIC ACID (M-H)- 72.0217 1.247 6581 PROTOPORPHYRIN (M-H)- 562.2579 22.954 4971 PURINE (M-H)- 120.0428 1.469 1044 PYRUVIC ACID (M-H)- 88.0159 0.688 1060 RAFFINOSE (M+CL)- 504.1644 0.699 439242 RETINOIC ACID (M-H)- 300.2128 22.339 444795 RIBITOL (M+CL)- 152.0662 0.642 94154 RIBOFLAVIN (M+CL)- 376.1409 7.686 493570 RIBOFLAVIN (M-H)- 376.1377 7.687 493570 RIBOSE (M+CL)- 150.0505 0.665 5779 RIBOSE 5-PHOSPHATE (M-H)- 230.0176 0.647 439167 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1271 1.355 439155 SEBACIC ACID (M-H)- 202.1198 12.852 5192 SERINE (M-H)- 105.0409 0.605 617 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 257.1003 0.626 439285 STACHYOSE (M+CL)- 666.2209 0.697 439531 STACHYOSE (M-H)- 666.2137 0.809 439531 STEARIC ACID (M-H)- 284.2718 23.218 5281 SUBERIC ACID (M-H)- 174.0885 8.36 10457 SUCCINIC ACID (M-H)- 118.0267 1.328 1110 SUCROSE (M+CL)- 342.1137 0.677 5988 TAURINE (M-H)- 125.015 0.612 1123 THEOPHYLLINE (M-H)- 180.062 4.375 2153 THYMIDINE (M+CL)- 242.09 2.783 5789 THYMIDINE (M-H)- 242.0894 2.785 5789 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 322.0585 1.569 12803287 THYMINE (M-H)- 126.0419 1.713 1135 TRANS-ACONITIC ACID (M-H)- 174.0165 1.21 444212 TRICARBALLYLIC ACID (M-H)- 176.0301 1.277 14925 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0291 1.385 14925 TRICOSANOIC ACID (M-H)- 354.3491 24.501 17085 TRIDECANOIC ACID (M-H)- 214.1922 22.147 12530 TRYPTOPHAN (2M-H)- 204.0887 3.689 6305 TRYPTOPHAN (M-H)- 204.0861 3.683 6305 TYROSINE (M-H)- 181.0731 1.349 6057 UDP-GLUCOSE (M-H)- 566.0555 1.196 53477679 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)+[-H2O] 607.076 0.794 23724461 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 607.0808 0.908 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 607.0814 1.208 445675 URACIL (M-H)- 112.0272 0.939 1174 URACIL 5-CARBOXYLIC ACID (M-H)- 156.019 1.266 6971263 URIC ACID (M-H)- 168.0278 1.005 1175 URIDINE (M+CL)- 244.0691 1.365 6029 URIDINE (M-H)- 244.0689 1.371 6029 URIDINE-5-MONOPHOSPHATE (M-H)- 324.034 0.856 6030 UROCANIC ACID (M-H)- 138.042 0.933 736715 VALINE (M-H)- 117.0767 0.856 6287 XANTHINE (M-H)- 152.0332 1.282 1188 XANTHOSINE (M-H)- 284.0756 2.38 64959 XANTHOSINE 5'-PHOSPHATE (M-H)- 364.0451 1.028 73323 ZEATIN [ISTD] (M+CL)- 219.1113 3.899 449093 ZEATIN [ISTD] (M-H)- 219.1117 3.904 449093 METABOLITES_END #END