#METABOLOMICS WORKBENCH araskind_20170619_182751 DATATRACK_ID:1054 STUDY_ID:ST000750 ANALYSIS_ID:AN001177 PROJECT_ID:PR000540 VERSION 1 CREATED_ON July 4, 2017, 1:27 pm #PROJECT PR:PROJECT_TITLE Amniotic fluid metabolomics PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pregnant rats were exposed to phthalate (DEHP) or control via diet and amniotic PR:PROJECT_SUMMARY fluid was collected from amnions of treated and untreated rats 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 Rat amniotic fluid metabolomics (part II) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Pregnant rats were treated for 5 days with 100mg/kg/day DEHP or vehicle control ST:STUDY_SUMMARY (corn oil) via a wafer which the rats consumed orally. After the fifth ST:STUDY_SUMMARY treatment, rats were euthanized and uterine horns were dissected. Amniotic fluid ST:STUDY_SUMMARY was collected from the gestational sac via syringe and collected into 1.5mL ST:STUDY_SUMMARY tubes. Tubes 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 10 #SUBJECT SU:SUBJECT_TYPE Rat SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10114 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0017636 S00027730 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0017637 S00027731 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0017638 S00027732 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0017639 S00027733 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0017640 S00027734 Treatment:Control SUBJECT_SAMPLE_FACTORS SU0017641 S00027735 Treatment:DEHP treated SUBJECT_SAMPLE_FACTORS SU0017642 S00027736 Treatment:DEHP treated SUBJECT_SAMPLE_FACTORS SU0017643 S00027737 Treatment:DEHP treated SUBJECT_SAMPLE_FACTORS SU0017644 S00027738 Treatment:DEHP treated SUBJECT_SAMPLE_FACTORS SU0017645 S00027739 Treatment:DEHP treated #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 S00027730 S00027731 S00027732 S00027733 S00027734 S00027735 S00027736 S00027737 S00027738 S00027739 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:DEHP treated Treatment:DEHP treated Treatment:DEHP treated Treatment:DEHP treated Treatment:DEHP treated 1-METHYLXANTHINE (M+H)+ 3526565 7048283 8729353 6563589 5595174 6038547 4833901 7391141 5584210 5879872 1-METHYLXANTHINE (M+NA)+ 43250 97389 125057 98995 81448 86845 68334 105484 84162 81414 16:0 LYSO PC (M+H)+ 1009360 4455503 7665929 3985577 1781518 3038755 1143622 4519588 2247174 2225377 16:0 LYSO PC (M+NA)+ 1034605 2833725 3569347 2723459 1724359 2438446 1184276 2853452 2058662 2046421 16:0-18:0 PC (M+H)+ 65323 219669 303933 219767 179211 254725 111705 187446 145648 176776 16:0-18:0 PC (M+NA)+ 211406 420432 218811 146765 316457 81835 250604 143666 183364 18:0 LYSO-PE (M+H)+ 141037 232695 135084 85554 156381 12051 136783 79633 120645 18:0 LYSO-PE (M+NA)+ 7425 36178 61371 32457 22547 39188 11959 34910 20854 30155 2'-DEOXYINOSINE (M+NA)+ 5678 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 14635 23905 33541 32372 22549 24162 15412 24832 16237 19972 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 33723 44528 61801 59625 44044 49814 31602 44251 44319 41085 2-DEOXY-D-GLUCOSE (M+NA)+ 39754 54920 46722 40466 30628 64404 39852 57402 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 3369 4489 2286 3409 10537 20:0 LYSO PC (M+H)+ 11408 24:0 SM (D18:1/24:0) (M+H)+ 136603 234446 255159 223179 201702 203413 167558 230587 181318 221393 24:0 SM (D18:1/24:0) (M+NA)+ 36723 84631 100438 90592 80418 114801 71038 116610 82560 113359 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 22612 9566 6357 13448 4892 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 23110 11202 23972 11336 7733 7631 10551 9348 13487 3-METHOXYTYROSINE (M+H)+ 39512 75713 73019 86382 57002 62874 48071 64671 61973 45375 3-METHYLXANTHINE (M+H)+ 32600000 62300000 75600000 57900000 50100000 53700000 43800000 64700000 49800000 52800000 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 107046 135548 138735 96284 60022 131993 94578 109495 4-HYDROXY-L-PROLINE (M+H)+ 184365 127586 436763 102437 225991 176652 108813 114744 4-PYRIDOXIC ACID (M+NA)+ 21877 9245 12697 29190 17075 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 7322 10234 16234 5149 5952 9322 10384 7517 5'-METHYLTHIOADENOSINE (M+H)+ 103449 257942 363288 241119 129370 188536 97843 227117 103206 177695 5'-METHYLTHIOADENOSINE (M+NA)+ 4465 12192 16619 11896 6804 10288 5359 10626 5033 7375 5-HYDROXYTRYPTOPHAN (M+H)+ 41959 30979 41054 55287 49240 44288 24422 38091 44897 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 4419 14026 19064 9895 5823 16593 11076 5-OXOPROLINE (M+H)+ 815491 493167 387169 446651 518042 534807 616447 420862 671850 532841 5-VALEROLACTONE (M+H)+ 18175 14919 5008 ACETYLCARNITINE (M+H)+ 98802 176428 360876 188370 82580 151447 89585 234643 96990 60046 ADENOSINE (M+H)+ 388450 264833 379998 556995 637870 737902 411442 290047 197021 598164 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 37751 67091 41177 63846 88599 19497 37811 50015 ADIPIC ACID (M+H)+ 7799 5048 3396 1673 AHBA (M+H)+ 146028 117104 110553 128106 124826 111426 110260 124684 113395 125142 ALPHA-TOCOPHEROL (M+H)+ 35532 89793 144632 92998 56895 61870 57499 105543 78816 55052 ASPARAGINE (M+H)+ 91707 68790 56752 14057 AZELAIC ACID (M+H)+[-H2O] 29293 18326 15448 15548 9705 16763 24153 27797 26588 29821 AZELAIC ACID (M+NA)+ 85484 51870 39138 38575 30235 40537 60578 78263 75186 76985 BILIVERDIN (M+H)+ 17780 59547 50053 55204 5912 41746 44524 19391 13722 BILIVERDIN (M+NA)+ 2743 3033 1817 2094 BIOTIN (M+H)+ 59799 118498 79941 85883 108051 36038 35929 65394 33042 48099 BIOTIN (M+H)+[-H2O] 5862 1350 BIOTIN (M+NA)+ 24694 52532 35681 35204 46624 15189 14384 26983 14032 21531 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 30309 25356 31404 43265 24180 31507 31955 29161 19192 44902 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 419718 473187 603277 795726 368513 473726 527243 506675 345966 772514 BIURET (M+H)+ 34034 44357 15716 63621 11029 19771 BUTYRYLCARNITINE (*) (M+H)+ 155122 298133 298863 218481 173755 219693 135190 206307 168239 161447 CALCIDIOL (M+H)+[-H2O] 27680 1533 4205 9114 10754 CARNITINE (M+H)+ 107050 3511 6211 3260 4497 2828 2166 4837 4744 CHOLESTEROL (M+H)+[-H2O] 249209 623037 862393 592191 472768 512858 335061 538008 447084 452066 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 27331 23474 10445 42642 25044 CHOLIC ACID (M+NA)+ 2514 4477 4748 4878 6156 CHOLINE M+ 5301 3684 7920 7265 12296 6798 3083 7387 6293 2825 CHOLINE PHOSPHATE (M+H)+ 10699 8253 9771 9086 5190 7547 CITRIC ACID (M+NA)+ 363424 216444 361340 476337 285042 452503 306150 237829 376055 331702 CITRULLINE (M+H)+ 9890 9014 28743 20773 20053 4877 26833 9774 7453 CORTICOSTERONE (M+H)+ 97739 34293 44597 30168 18649 33626 18223 45735 18043 15417 CORTICOSTERONE (M+NA)+ 96937 42041 47438 40279 27985 44232 24517 53838 25194 19951 CYSTATHIONINE (M+H)+ 13645 8547 12236 11012 10683 13988 13043 CYSTATHIONINE (M+H)+[-H2O] 5195 6312 2209 8921 CYSTATHIONINE (M+NA)+ 10742 13857 10901 8416 CYSTEIC ACID (M+H)+ 27645 43609 50550 34599 40523 35763 30413 41789 29766 33171 CYSTINE (M+NA)+ 1785 CYTIDINE (M+H)+ 14244 73093 99442 59372 48824 15303 75614 26203 CYTIDINE 5'-DIPHOSPHATE (M+H)+ 2132 1875 1993 3906 2588 CYTIDINE 5'-DIPHOSPHATE (M+NA)+ 2567 2457 2050 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 1111 3080 3532 1739 2013 1273 2776 1906 D-GALACTOSAMINE (M+K)+ 3132 2089 D-GLUCOSAMINE (M+H)+ 6889 9136 11366 11741 10847 14389 11693 16088 6856 16765 DECENOYLCARNITINE (*) (M+H)+ 2256 2463 2652 1489 1575 1506 DEOXYCYTIDINE (2M+H)+ 26101 316186 819687 279974 56960 166382 21455 260446 56043 125598 DEOXYCYTIDINE (2M+NA)+ 5632 97085 175929 82382 14205 48863 72163 15722 29247 DEOXYCYTIDINE (M+H)+ 16147 96345 183187 92465 28901 70801 14293 97189 30358 59458 DEOXYCYTIDINE (M+NA)+ 33929 163247 211812 140259 54333 109480 32820 136020 65463 72971 DEOXYURIDINE (M+NA)+ 15226 107357 177690 80314 39511 51942 24230 114582 36458 76772 DESMOSTEROL (M+H)+[-H2O] 21932 30795 24410 25417 25571 17107 24383 22706 20684 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 4845 9258 6700 8786 4471 5787 4177 6439 DIPALMITOYL-GLYCEROL (M+NA)+ 176018 202621 322263 265857 249496 423815 179982 304680 193241 295139 EICOSENOYLCARNITINE (*) (M+H)+ 1738 1930 EPIBRASSINOLIDE [ISTD] (M+H)+ 2065340 2098032 2084725 2083597 1980759 2006177 1952338 1973845 1981908 1985625 EPIBRASSINOLIDE [ISTD] (M+NA)+ 1354083 1366595 1372224 1395663 1337159 1345058 1318397 1324814 1330077 1301255 ESTRONE (M+H)+ 6568 3193 7693 6957 8814 6431 5373 4511 4309 9640 ETHANOLAMINE (M+NA)+ 117754 82494 72075 66860 86763 93302 100129 80793 98253 84584 FERULIC ACID (M+H)+ 6033 3108 FLUCYTOSINE (M+H)+ 30073 38967 72808 34923 23508 47578 28730 37014 37624 20202 GAMMA-LINOLENIC ACID (M+NA)+ 84547 77134 70718 89586 103317 99050 97248 78986 94124 105390 GLUCOSE (2M+NA)+ 13264 10043 11608 GLUCOSE (M+NA)+ 562820 GLUTAMIC ACID (M+H)+ 6444 5576 7222 5200 GLUTAMINE (M+NA)+ 16379 54373 46455 22573 29156 22011 22740 21118 38265 GLUTARYLCARNITINE (*) (M+H)+ 34530 81295 121888 83920 38738 56075 46328 86455 54335 66895 GLUTATHIONE OXIDIZED (M+H)+ 2043 5432 GLYCEROL MYRISTATE (M+H)+[-H2O] 2696 6036 3250 5240 2956 GLYCEROL MYRISTATE (M+NA)+ 48867 18743 14866 16755 25891 26767 32849 26527 19303 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 2215 GLYCOCHOLIC ACID (M+H)+ 11337 8137 14833 3751 1170 6470 3272 8495 GLYCOCHOLIC ACID (M+H)+[-H2O] 1050 5899 4465 7463 2899 1538 4563 GLYCOCHOLIC ACID (M+NA)+ 1294 6138 4630 8004 2482 1884 4681 GUANINE (M+H)+ 248651 585146 744108 601703 343263 457770 325939 635414 406347 412553 HEXANOYLCARNITINE (*) M+ 14728 17707 26045 15911 17864 19905 13342 18549 15527 15854 HIPPURIC ACID (M+NA)+ 53467 54362 19207 HOMOCYSTINE (M+H)+ 1458 1852 HOMOGENTISIC ACID (M+H)+ 64829 54638 42477 44239 32336 71775 41968 73002 67610 60075 HYPOXANTHINE (M+H)+ 182318 195869 76453 105213 489974 HYPOXANTHINE (M+NA)+ 218863 74047 52633 185039 70256 133557 128493 53308 303949 INDOLE-3-ACETIC ACID (M+H)+ 14000 13966 INDOLE-3-ACETIC ACID (M+NA)+ 3075 1770 1413 1447 2282 INOSINE (M+H)+ 19404 28325 20130 52344 41844 24953 27803 23989 69495 INOSINE (M+NA)+ 13716 30250 49836 52875 89263 81015 42299 36059 23319 100466 ISO-BUTYRYLCARNITINE (*) (M+H)+ 428962 722549 756005 677129 595024 465297 365360 601477 474007 357056 ISOLEUCINE (M+H)+ 54000000 94800000 116000000 93100000 72400000 83400000 65900000 103000000 76500000 82100000 ISOLEUCINE (M+NA)+ 437052 772759 910940 801327 664895 734032 584604 865711 660625 712465 ISOVALERYLCARNITINE (*) (M+H)+ 96495 119979 165104 149612 110173 117228 70889 120365 89279 71011 KYNURENIC ACID (M+H)+ 35206 25919 45295 64318 45195 23894 33060 17260 47822 74636 KYNURENIC ACID (M+NA)+ 2071 KYNURENINE (M+H)+ 571667 2108282 3839116 2061814 1366344 1653353 862305 1966641 1330185 1200237 KYNURENINE (M+NA)+ 4712 49016 95938 52504 30004 38919 19529 50291 29681 25181 L-ARGININE (M+H)+ 49101 60017 116336 80417 71188 81380 83121 109078 72443 58359 L-ARGININE (M+NA)+ 39162 49057 61138 52055 41860 49670 49202 57420 48814 41833 L-HISTIDINE (M+H)+ 50874 7369 14970 1900 2717 4367 3833 10333 L-HISTIDINE (M+NA)+ 11922 17593 12868 9436 7404 13945 10093 9988 L-METHIONINE SULFOXIMINE (M+NA)+ 599415 388291 598839 340812 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 6152021 5886596 5426518 5702396 5590467 5642902 5633193 5421284 5618265 5634321 LANOSTEROL (M+NA)+ 12996 12100 17144 26730 24644 15536 20128 19695 12339 22173 LUMICHROME (M+NA)+ 4833 7758 6068 8435 7128 6667 3235 2220 12490 LYSINE (M+H)+ 716950 1073581 1285862 1144653 896207 1086961 817564 1092545 890302 887505 LYSINE (M+NA)+ 181084 267668 338442 280717 200994 249602 191767 268407 192279 215487 METHIONINE (M+H)+ 6009268 13000000 15500000 13000000 8255421 9898262 7814998 13300000 9538485 9510126 METHYL BETA-D-GALACTOSIDE (M+NA)+ 66275 19679 43081 24526 36201 31247 35101 48930 36169 36604 METHYL JASMONATE (M+NA)+ 32124 51804 27031 38650 24105 34290 24560 37586 24794 25664 N-ACETYL-ASPARTIC ACID (M+NA)+ 4780 2998 5680 4884 5284 2327 7777 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 33035 51634 39869 72276 40348 55425 N-ACETYL-D-TRYPTOPHAN (M+H)+ 4633 1683 N-ACETYL-DL-METHIONINE (M+H)+ 6164 9246 N-ACETYL-DL-SERINE (M+H)+[-H2O] 1449975 867985 605459 711465 981479 967640 1141269 731147 989527 857073 N-ACETYL-L-LEUCINE (M+H)+ 19031 22952 17359 12998 N-ACETYL-L-LEUCINE (M+NA)+ 29842 30533 52218 36957 20411 26443 17728 42586 27659 22410 N-ACETYL-L-PHENYLALANINE (M+H)+ 26741 40685 22593 25746 N-ACETYL-L-PHENYLALANINE (M+NA)+ 21456 28563 41714 23841 17100 17444 14757 27901 16010 15467 N-ACETYLGALACTOSAMINE (M+H)+ 4479 N-ACETYLNEURAMINIC ACID (M+H)+ 11381 25586 17025 15432 17108 10136 18069 16472 15589 N-CYCLOHEXYLFORMAMIDE (M+H)+ 10735 9021 8992 7045 5388 10383 6084 7819 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 6965 4597 2779 2947 4460 7284 4827 9170 NAD (M+H)+ 2771 1726 4981 6136 1451 2305 3451 NICOTINAMIDE (M+H)+ 586400 936682 1187114 1518696 1469345 863439 1528564 1348244 1221942 957561 NONANOIC ACID (M+NA)+ 3299 5090 5194 6483 6375 4089 6647 NORADRENALINE (M+H)+[-H2O] 11891 10855 8384 11829 10744 10430 11141 OCTANOYLCARNITINE (*) (M+H)+ 4888 4790 6726 4075 5026 5147 3520 5769 3925 3367 OLEAMIDE (M+H)+ 540351 483559 500842 520635 569030 483981 530891 487013 529435 498237 OLEAMIDE (M+NA)+ 987962 820656 1021739 1066181 835508 971663 OLEIC ACID (M+H)+ 19172 23647 21087 20235 17323 14551 OLEIC ACID (M+NA)+ 11062 257184 27522 280281 72082 41905 38637 252902 165458 OLEOYL-GLYCEROL (M+NA)+ 325842 240141 273002 372691 357304 439069 432663 279157 283106 291500 OLEOYLCARNITINE (*) (M+H)+ 10761 19717 31557 21833 21953 30749 19369 28033 19437 17647 ORNITHINE (M+H)+ 59315 72049 73098 62976 57140 69304 52933 78645 59603 65897 PANTOTHENIC ACID (M+H)+ 8755533 17300000 15300000 10000000 6465205 9578030 6974237 12100000 7593115 10700000 PANTOTHENIC ACID (M+NA)+ 6677718 11300000 12400000 7517100 9405878 7365777 5454532 8483112 5786032 9167915 PHENYLALANINE (M+H)+ 399977 69573 50203 1053820 700372 713830 514696 48777 41931 680222 PIPECOLIC ACID (M+H)+ 356147 376580 321195 130371 220366 305353 268529 274616 148804 262726 PREGNENOLONE (M+NA)+ 3349 2592 8595 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 3275 3450 3741 3137 3135 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 36212 32448 PROPIONYLCARNITINE (*) (M+H)+ 29889 46646 93905 58163 60645 48150 47945 33554 50904 31628 PROTOPORPHYRIN (M+H)+ 83551 101665 259708 240926 138243 174023 93405 105623 186776 242337 PYRIDOXAL (M+H)+ 46164 35326 25068 QUINOLIN-2-OL (M+H)+ 109571 153491 90453 117527 181423 144345 256949 QUINOLIN-2-OL (M+NA)+ 78235 102605 60043 40445 62115 84615 129714 33013 106068 174079 RAFFINOSE (M+NA)+ 6762 9661 12611 15107 29549 27912 36669 9092 10899 20705 RIBOFLAVIN (M+H)+ 4842 22377 26253 12053 8132 8012 7616 23467 10433 17462 RIBOFLAVIN (M+NA)+ 2904 3843 3544 1977 SELENOMETHIONINE (M+H)+ 6347 10689 4956 7360 10828 6689 SPERMIDINE (M+H)+ 153459 568552 783303 738353 1072993 1228310 631019 734336 574453 1248537 SPERMINE (M+H)+ 33728 146777 105393 130380 69066 373004 66923 177825 91161 124550 SPHINGANINE (M+H)+ 1339 STACHYOSE (M+NA)+ 2096 1085 8118 2302 3528 1574 4438 STEAROYLCARNITINE (*) (M+H)+ 5723 13281 18485 12806 10952 17351 9755 13531 8391 8298 SUBERIC ACID (M+H)+[-H2O] 8891 SUBERIC ACID (M+NA)+ 11075 4822 2729 14571 5062 5464 8153 SUCROSE (M+NA)+ 8529 6002 12346 13428 19230 13322 10714 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 11481 18100 3889 2518 4197 THIAMIN M+ 2157 15994 12311 10494 9687 THREONINE (M+H)+[-H2O] 66842 135494 161520 145218 90398 101880 84143 142157 101562 112197 THYMIDINE (M+NA)+ 13296 100886 226978 63982 26424 48415 14927 103096 30792 70281 TRYPTOPHAN (M+H)+ 8768568 17400000 22900000 14500000 12800000 14100000 11500000 17400000 13300000 13400000 TRYPTOPHAN (M+NA)+ 332607 557637 692834 515866 459644 505678 433397 578178 483219 459271 TYROSINE (M+H)+ 11100000 23300000 28700000 22300000 13800000 18000000 13500000 23600000 16500000 15400000 TYROSINE (M+NA)+ 314471 231010 240537 294104 430352 600748 249615 673264 265107 229766 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 1042 1232 URIDINE (M+H)+ 13668 10235 7791 12497 9925 8772 32202 URIDINE (M+NA)+ 9816 49034 52921 38879 16863 38208 15127 51513 19700 34360 URIDINE-5-MONOPHOSPHATE (M+H)+ 29701 18091 11002 17232 18845 20848 25126 13846 23555 15432 VALINE (M+H)+ 5650182 10200000 11400000 10100000 6656541 8677541 6281276 12500000 8146268 9394453 VALINE (M+NA)+ 94756 147881 162456 139673 126151 129981 105409 161177 117378 104487 XANTHOSINE (M+H)+ 1108 2880 2024 1963 1903 1256 ZEATIN [ISTD] (M+H)+ 976061 952293 960329 927523 931988 891710 913146 944751 939510 933814 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLXANTHINE (M+H)+ 166.0475 2.47 80220 1-METHYLXANTHINE (M+NA)+ 166.0468 2.466 80220 16:0 LYSO PC (M+H)+ 495.3335 22.257 460602 16:0 LYSO PC (M+NA)+ 495.3338 22.255 460602 16:0-18:0 PC (M+H)+ 761.5937 25.45 18631368 16:0-18:0 PC (M+NA)+ 761.5982 25.45 18631368 18:0 LYSO-PE (M+H)+ 481.3203 22.651 9547068 18:0 LYSO-PE (M+NA)+ 481.3182 22.652 9547068 2'-DEOXYINOSINE (M+NA)+ 252.0896 2.059 65058 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 141.0199 0.615 1015 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 141.0183 0.613 1015 2-DEOXY-D-GLUCOSE (M+NA)+ 164.066 0.752 439268 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 150.0376 3.268 11427 20:0 LYSO PC (M+H)+ 551.3902 22.947 24779473 24:0 SM (D18:1/24:0) (M+H)+ 814.6918 27.797 44260127 24:0 SM (D18:1/24:0) (M+NA)+ 814.6937 27.8 44260127 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0629 1.786 64956 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0371 4.77 101 3-METHOXYTYROSINE (M+H)+ 211.0842 1.975 9307 3-METHYLXANTHINE (M+H)+ 166.0521 2.471 70639 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.0734 1.81 18189 4-HYDROXY-L-PROLINE (M+H)+ 131.0595 0.673 440015 4-PYRIDOXIC ACID (M+NA)+ 183.0563 1.844 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0469 4.937 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0904 4.466 439176 5'-METHYLTHIOADENOSINE (M+NA)+ 297.0898 4.47 439176 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0822 1.761 439280 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 459.1855 3.673 9825434 5-OXOPROLINE (M+H)+ 129.0426 1.167 7405 5-VALEROLACTONE (M+H)+ 100.0524 2.174 10953 ACETYLCARNITINE (M+H)+ 203.113 0.902 18230 ADENOSINE (M+H)+ 267.0962 1.756 60961 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0595 0.913 6083 ADIPIC ACID (M+H)+ 146.0552 3.595 196 AHBA (M+H)+ 153.0395 1.235 127115 ALPHA-TOCOPHEROL (M+H)+ 430.3792 24.512 14985 ASPARAGINE (M+H)+ 132.0547 0.652 6267 AZELAIC ACID (M+H)+[-H2O] 188.105 10.765 2266 AZELAIC ACID (M+NA)+ 188.1058 10.763 2266 BILIVERDIN (M+H)+ 582.2482 18.69 5280353 BILIVERDIN (M+NA)+ 582.25 18.69 5280353 BIOTIN (M+H)+ 244.0893 6.272 11966127 BIOTIN (M+H)+[-H2O] 244.0891 6.223 11966127 BIOTIN (M+NA)+ 244.0906 6.268 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2766 23.078 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2783 23.078 8343 BIURET (M+H)+ 103.0396 0.736 7913 BUTYRYLCARNITINE (*) (M+H)+ 231.1472 2.894 213144 CALCIDIOL (M+H)+[-H2O] 400.3274 22.559 5283731 CARNITINE (M+H)+ 161.1026 0.624 10917 CHOLESTEROL (M+H)+[-H2O] 386.3557 24.603 5997 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 466.3118 23.864 65076 CHOLIC ACID (M+NA)+ 408.2852 20.445 221493 CHOLINE M+ 104.1062 0.6 305 CHOLINE PHOSPHATE (M+H)+ 183.0642 0.612 1014 CITRIC ACID (M+NA)+ 192.0263 1.005 311 CITRULLINE (M+H)+ 175.0931 0.636 9750 CORTICOSTERONE (M+H)+ 346.2129 15.457 5753 CORTICOSTERONE (M+NA)+ 346.2156 15.459 5753 CYSTATHIONINE (M+H)+ 222.0643 0.632 439258 CYSTATHIONINE (M+H)+[-H2O] 222.067 0.632 439258 CYSTATHIONINE (M+NA)+ 222.0717 0.656 439258 CYSTEIC ACID (M+H)+ 187.0168 0.641 72886 CYSTINE (M+NA)+ 240.0197 0.727 6857538 CYTIDINE (M+H)+ 243.0808 0.822 6175 CYTIDINE 5'-DIPHOSPHATE (M+H)+ 403.0208 0.628 6132 CYTIDINE 5'-DIPHOSPHATE (M+NA)+ 403.0229 0.781 6132 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 488.1021 0.555 13804 D-GALACTOSAMINE (M+K)+ 179.0787 0.662 3034366 D-GLUCOSAMINE (M+H)+ 179.0806 0.67 439213 DECENOYLCARNITINE (*) (M+H)+ 313.2247 13.985 57357170 DEOXYCYTIDINE (2M+H)+ 227.0899 0.921 13711 DEOXYCYTIDINE (2M+NA)+ 227.0886 0.921 13711 DEOXYCYTIDINE (M+H)+ 227.0889 0.919 13711 DEOXYCYTIDINE (M+NA)+ 227.0891 0.926 13711 DEOXYURIDINE (M+NA)+ 228.075 1.575 13712 DESMOSTEROL (M+H)+[-H2O] 384.3397 24.16 439577 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5041 26.293 644078 DIPALMITOYL-GLYCEROL (M+NA)+ 568.5076 26.296 644078 EICOSENOYLCARNITINE (*) (M+H)+ 453.3778 21.902 71464507 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3462 19.89 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3461 19.889 115196 ESTRONE (M+H)+ 270.1597 16.355 5870 ETHANOLAMINE (M+NA)+ 61.0539 0.827 700 FERULIC ACID (M+H)+ 194.0564 7.907 445858 FLUCYTOSINE (M+H)+ 129.0347 0.703 3366 GAMMA-LINOLENIC ACID (M+NA)+ 278.2233 22.826 5280933 GLUCOSE (2M+NA)+ 180.066 0.652 5793 GLUCOSE (M+NA)+ 180.0624 0.688 5793 GLUTAMIC ACID (M+H)+ 147.0507 0.617 33032 GLUTAMINE (M+NA)+ 146.0675 0.604 5961 GLUTARYLCARNITINE (*) (M+H)+ 275.1371 1.862 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1482 1.322 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2423 22.063 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2456 22.148 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3068 20.356 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3084 18.972 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3108 18.971 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3086 18.971 10140 GUANINE (M+H)+ 151.0467 0.956 764 HEXANOYLCARNITINE (*) M+ 260.186 7.027 3246939 HIPPURIC ACID (M+NA)+ 179.0588 4.777 464 HOMOCYSTINE (M+H)+ 268.0537 0.758 10010 HOMOGENTISIC ACID (M+H)+ 168.0396 2.065 780 HYPOXANTHINE (M+H)+ 136.0386 1.052 790 HYPOXANTHINE (M+NA)+ 136.0369 1.044 790 INDOLE-3-ACETIC ACID (M+H)+ 175.0642 8.389 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.0646 8.392 802 INOSINE (M+H)+ 268.0842 1.792 6021 INOSINE (M+NA)+ 268.0814 1.813 6021 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1464 2.773 168379 ISOLEUCINE (M+H)+ 131.0942 1.477 6306 ISOLEUCINE (M+NA)+ 131.0939 1.481 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1629 4.558 169235 KYNURENIC ACID (M+H)+ 189.0428 4.869 3845 KYNURENIC ACID (M+NA)+ 189.0423 4.897 3845 KYNURENINE (M+H)+ 208.085 2.161 161166 KYNURENINE (M+NA)+ 208.0826 2.163 161166 L-ARGININE (M+H)+ 174.1117 0.602 6322 L-ARGININE (M+NA)+ 174.1107 0.589 6322 L-HISTIDINE (M+H)+ 155.0674 0.61 6274 L-HISTIDINE (M+NA)+ 155.0691 0.601 6274 L-METHIONINE SULFOXIMINE (M+NA)+ 180.0602 0.633 89034 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.574 16217285 LANOSTEROL (M+NA)+ 426.3787 23.768 246983 LUMICHROME (M+NA)+ 242.0822 10.937 5326566 LYSINE (M+H)+ 146.1056 0.511 5962 LYSINE (M+NA)+ 146.1053 0.529 5962 METHIONINE (M+H)+ 149.0495 0.96 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0769 0.877 94214 METHYL JASMONATE (M+NA)+ 224.1413 15.978 5281929 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0454 0.95 65065 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 221.087 0.685 446101 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1023 7.946 439917 N-ACETYL-DL-METHIONINE (M+H)+ 191.0607 4.059 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0529 0.837 65249 N-ACETYL-L-LEUCINE (M+H)+ 173.1049 7.153 75619 N-ACETYL-L-LEUCINE (M+NA)+ 173.1065 7.15 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0905 7.701 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0896 7.696 74839 N-ACETYLGALACTOSAMINE (M+H)+ 221.0872 0.704 35717 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1019 0.71 444885 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0976 7.892 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.0981 7.893 13017 NAD (M+H)+ 663.105 0.97 5893 NICOTINAMIDE (M+H)+ 122.0468 1.071 936 NONANOIC ACID (M+NA)+ 158.1315 13.191 8158 NORADRENALINE (M+H)+[-H2O] 169.0729 0.578 951 OCTANOYLCARNITINE (*) (M+H)+ 287.2112 11.726 123701 OLEAMIDE (M+H)+ 281.2715 22.601 5283387 OLEAMIDE (M+NA)+ 281.2697 22.599 5283387 OLEIC ACID (M+H)+ 282.2564 22.508 445639 OLEIC ACID (M+NA)+ 282.2554 22.518 445639 OLEOYL-GLYCEROL (M+NA)+ 356.2927 22.691 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.3507 21.503 6441392 ORNITHINE (M+H)+ 132.0897 0.512 6262 PANTOTHENIC ACID (M+H)+ 219.1113 3.274 6613 PANTOTHENIC ACID (M+NA)+ 219.1114 3.274 6613 PHENYLALANINE (M+H)+ 165.078 2.509 6140 PIPECOLIC ACID (M+H)+ 129.0766 0.851 849 PREGNENOLONE (M+NA)+ 316.2387 20.138 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.0994 0.512 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 162.1023 0.675 83228 PROPIONYLCARNITINE (*) (M+H)+ 217.1312 1.606 107738 PROTOPORPHYRIN (M+H)+ 562.26 22.925 4971 PYRIDOXAL (M+H)+ 167.0563 0.925 1050 QUINOLIN-2-OL (M+H)+ 145.0531 7.731 6038 QUINOLIN-2-OL (M+NA)+ 145.0527 7.733 6038 RAFFINOSE (M+NA)+ 504.1591 0.664 439242 RIBOFLAVIN (M+H)+ 376.1403 7.622 493570 RIBOFLAVIN (M+NA)+ 376.1384 7.62 493570 SELENOMETHIONINE (M+H)+ 196.9986 1.18 105024 SPERMIDINE (M+H)+ 145.158 0.504 1102 SPERMINE (M+H)+ 202.2157 0.495 1103 SPHINGANINE (M+H)+ 301.2952 20.827 644260 STACHYOSE (M+NA)+ 666.2156 0.669 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3625 21.82 52922056 SUBERIC ACID (M+H)+[-H2O] 174.0886 8.275 10457 SUBERIC ACID (M+NA)+ 174.0899 8.254 10457 SUCROSE (M+NA)+ 342.1111 0.668 5988 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 499.2953 20.135 387316 THIAMIN M+ 265.1143 0.647 1130 THREONINE (M+H)+[-H2O] 119.057 0.943 6288 THYMIDINE (M+NA)+ 242.089 2.74 5789 TRYPTOPHAN (M+H)+ 204.0876 3.572 6305 TRYPTOPHAN (M+NA)+ 204.0877 3.57 6305 TYROSINE (M+H)+ 181.0727 1.287 6057 TYROSINE (M+NA)+ 181.0726 1.287 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.077 0.989 23724461 URIDINE (M+H)+ 244.0697 1.33 6029 URIDINE (M+NA)+ 244.067 1.319 6029 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0314 0.841 6030 VALINE (M+H)+ 117.0779 0.863 6287 VALINE (M+NA)+ 117.0768 0.855 6287 XANTHOSINE (M+H)+ 284.0765 2.165 64959 ZEATIN [ISTD] (M+H)+ 219.1126 3.862 449093 METABOLITES_END #END