#METABOLOMICS WORKBENCH araskind_20170619_182751 DATATRACK_ID:1054 STUDY_ID:ST000750 ANALYSIS_ID:AN001176 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 NEGATIVE #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 16:0 LYSO PC (M+CL)- 100903 323960 422907 322868 232013 280299 154389 356620 255117 281082 16:0-18:0 PC (M+CL)- 5078 22449 35228 26310 21337 31979 15394 30803 20315 23938 18:0 LYSO-PE (M-H)- 34654 130255 200371 127211 94902 154927 68394 143186 86998 130562 2'-DEOXYINOSINE (M-H)- 8444 3045 1004 3261 7812 2-DEOXY-D-GLUCOSE (M+CL)- 368473 485186 197052 474303 298715 451947 524230 159030 685607 118102 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 280045 204346 485483 302484 191066 344770 216737 240855 223046 177686 2-HYDROXYBUTYRIC ACID (M-H)- 47168 42778 38017 26442 43124 23148 23946 24:0 SM (D18:1/24:0) (M+CL)- 22163 36473 38106 46953 33293 42289 27758 44863 37270 45424 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 93255 95880 118729 120015 189519 139086 164071 99392 68416 86036 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 11545 22338 33801 26625 21483 11386 33355 13793 23029 3-METHOXYTYROSINE (M-H)- 11553 5233 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 1738117 1286719 1838524 1743515 1557782 1524677 1869190 1617640 1618461 1527796 3-UREIDOPROPIONIC ACID (M-H)- 27137 16496 33281 40711 33234 40698 25463 44190 30304 35531 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 3752547 2700079 3688966 3714236 3470508 3337796 3651153 3371592 3430750 3045422 4-NITROPHENOL (M-H)- 5854 4-PYRIDOXIC ACID (M-H)- 8087 5802 6445 7205 2381 3415 2015 3153 5'-METHYLTHIOADENOSINE (M+CL)- 40008 85369 120895 89180 53387 75071 41734 90672 46871 70321 5-AMINOPENTANOIC ACID (M-H)- 18436 49602 51248 41556 34363 29709 33566 37761 36085 42508 5-HYDROXYTRYPTOPHAN (M-H)- 16786 13993 19272 16854 15625 18574 15626 5-METHYLTETRAHYDROFOLIC ACID (M-H)- 5977 1819 6116 5807 4293 4056 5-OXOPROLINE (M-H)- 1045861 893908 711623 771611 817116 1066980 1192064 868855 1176560 923073 ADENOSINE (M+CL)- 147072 116558 152877 232178 273547 296349 195471 125386 102190 238129 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 13950 31203 48295 20951 46078 66927 22484 41905 ADIPIC ACID (M-H)- 22348 19957 10907 24221 15741 12715 26681 ALLANTOIN (M-H)- 14502 57228 11171 18050 39428 43422 33902 14028 75289 46666 ARACHIDIC ACID (M-H)- 15701 20729 21926 17920 23197 26234 19418 23048 25802 34472 ARACHIDONIC ACID (M-H)- 428268 838329 1184464 973687 906214 1150905 854612 1035127 799390 1383011 ASPARAGINE (M-H)- 15081 11925 6772 7612 20102 10035 5718 AZELAIC ACID (M-H)- 75554 71936 63355 93706 54589 126717 57996 42171 57046 120643 BEHENIC ACID (M-H)- 3743 7110 8582 7957 7294 12543 5899 8973 6968 10300 BILIVERDIN (M-H)- 9317 8921 6079 6102 BIOTIN (M+CL)- 16859 11307 11852 15280 4587 9519 BIOTIN (M-H)- 66896 127458 95124 99413 125260 44303 42179 73789 41323 58992 CHOLIC ACID (M-H)- 3030 3451 7808 8019 6034 4469 8532 2072 10520 1777 CIS-11-EICOSENOIC ACID (M-H)- 18893 19689 24739 20736 17574 36172 22395 24797 22069 28088 CIS-ACONITIC ACID (M-H)- 6055 81795 8996 6230 5419 7088 8274 4050 CITRIC ACID (M-H)- 254266 746710 1642494 1092856 614256 1691901 767987 801425 1394080 693602 CITRULLINE (M-H)- 3009 CORTICOSTERONE (M+CL)- 115114 46296 58180 38045 26464 45857 24909 67414 30209 22122 DECANOIC ACID (M-H)- 3673 DEHYDROASCORBIC ACID (M+CL)- 13912 15058 19137 2637 DEHYDROASCORBIC ACID (M-H)- 84668 85803 244983 178766 111301 95111 93581 137166 80328 DEOXYADENOSINE (M+CL)- 6743 4911 9504 6247 DEOXYCYTIDINE (M+CL)- 6416 47888 74632 39235 15939 29841 9022 39074 18346 23592 DEOXYURIDINE (M+CL)- 162177 685431 2297255 914859 448005 292519 273349 723183 214154 946959 DEOXYURIDINE (M-H)- 144804 226860 112216 58844 74621 39902 159744 63331 110123 DOCOSAHEXAENOIC ACID (M-H)- 1300280 2314102 3037476 2439559 2314443 2340150 1824014 2250332 2199531 2527647 DUMP (M-H)- 7603 17324 7080 8697 7088 4404 19727 4369 1441 EPIBRASSINOLIDE [ISTD] (M+CL)- 721078 733924 795088 773582 770943 750122 747497 764869 819850 803555 ERUCIC ACID (M-H)- 2765 7375 5797 12475 19701 9473 6208 6305 3967 5558 FUMARIC ACID (M-H)- 19102 21507 19934 20185 26581 25797 22202 26898 GALACTARIC ACID (M-H)- 21617 4341 GERANYLGERANYL DIPHOSPHATE (M-H)- 1186 1169 1490 1519 1659 3165 GLUCONIC ACID (M-H)- 10667 11073 16464 11674 20215 40312 30971 27266 106663 68758 GLUCOSE (M+CL)- 630223 281171 442829 1005287 1258294 2005834 2053350 604326 5618534 3561231 GLUTAMINE (M-H)- 26308 54578 73445 60294 50480 22482 21052 78141 41304 35776 GLUTARIC ACID (M-H)- 18230 17349 27077 19418 20699 17278 35740 23825 39368 GLUTATHIONE (OXIDIZED) (M-H)- 2827 1752 2723 8397 2579 4186 GLYCERIC ACID (M-H)- 31061 28844 32104 28804 33709 23593 34907 GLYCOCHOLIC ACID (M-H)- 3690 22423 17369 32096 8823 4007 5592 13669 6143 19027 GUANINE (M-H)- 3080 2440 GUANOSINE (M-H)- 7728 HEPTADECANOIC ACID (M-H)- 75764 76014 75707 73163 72900 78652 73225 79346 78723 84007 HEXACOSANOIC ACID (M-H)- 3450 4900 3959 4250 4268 6475 3956 5790 3958 6017 HIPPURIC ACID (M-H)- 95896 43044 99043 58023 40698 43321 39986 53306 HOMOVANILLIC ACID (2M-H)- 4937 4035 4348 4678 3980 HYODEOXYCHOLIC ACID (M-H)- 896524 387366 78651 98270 357167 346951 873825 375689 921432 346496 HYPOXANTHINE (M-H)- 34749 86677 30103 55644 50304 27818 11298 37566 INOSINE (M-H)- 28129 46354 85327 88915 142440 128911 48741 63636 29247 119960 INOSINE 5'-DIPHOSPHATE (M-H)- 66330 47422 80641 100207 97906 91114 76695 46582 98846 93328 ISOCITRIC ACID (M-H)- 1813185 1703267 876271 2139335 2316626 1560293 1793833 798828 2441201 2299329 ISOLEUCINE (M-H)- 473645 722504 1572641 1289216 895592 2138292 1457062 1764954 1136628 1128895 KYNURENIC ACID (M-H)- 13388 8690 18512 27947 18138 12693 7091 21064 30638 KYNURENINE (M-H)- 28979 100653 180599 105791 74066 85838 47652 100975 72518 66454 L-ARGININE (M-H)- 9989 18728 25824 15309 13882 13036 8360 16788 15099 11443 L-HISTIDINE (M-H)- 29575 62756 86151 56276 37755 44940 34975 71404 50535 45700 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 640877 617263 623314 642983 631666 633737 641117 625674 672935 639600 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 167202 163366 173389 176784 169781 163655 164624 171196 182048 178661 LAURIC ACID (M-H)- 18030 16304 19707 18641 18576 17927 19296 19517 20344 18253 LEUCINE (M-H)- 767486 689519 1747421 1177297 780988 2138121 1454964 3305467 962847 1070101 LIGNOCERIC ACID (M-H)- 13072 29695 28162 31035 29598 31467 26075 39321 32018 39170 LINOLEIC ACID (M-H)- 216826 224349 314466 358998 357429 380835 278664 265806 208845 329058 LYSINE (M-H)- 99436 137613 187700 161283 116815 138263 102373 149453 125157 133518 MALEIC ACID (M-H)- 20677 51524 28021 37734 38144 53877 71486 73091 52778 33936 MALIC ACID (M-H)- 59350 86113 151592 105717 183760 105270 86385 135464 96921 293178 MANDELIC ACID (M-H)- 8488 7228 11209 7634 METHIONINE (M-H)- 86467 125444 131512 81178 100820 96010 114080 111945 80805 METHYL BETA-D-GALACTOSIDE (M+CL)- 20741 29305 35587 19669 32128 28269 25169 38793 29728 17211 MEVALONIC ACID (M-H)- 65882 67848 51760 57949 51792 67068 58618 57793 56029 57391 MYRISTIC ACID (M-H)- 283094 293431 325330 303281 311673 316224 312104 325311 319776 335669 MYRISTOLEIC ACID (M-H)- 4433 N-ACETYL-D-GLUCOSAMINE (M+CL)- 301896 590814 85697 389283 420063 501678 390789 202148 706215 302422 N-ACETYL-L-ALANINE (M-H)- 55194 1850 21366 6856 N-ACETYL-L-LEUCINE (M-H)- 33992 36470 59774 44433 25112 31444 23133 53209 33587 29046 N-ACETYL-L-PHENYLALANINE (M-H)- 38107 50031 73726 45145 32592 34796 27017 53088 30179 26709 N-ACETYLGLYCINE (M-H)- 10747 14101 10363 14191 13954 13667 10876 N-ACETYLNEURAMINIC ACID (M-H)- 4003 28097 14404 11116 19131 18333 11105 25765 14889 NERVONIC ACID (M-H)- 2322 7228 10409 8877 7448 14101 4209 9038 4981 9080 O-PHOSPHO-SERINE (2M-H)+ 2955 2113 3710 3981 3524 2035 3007 4756 O-SUCCINYL-L-HOMOSERINE (M-H)- 53616 44405 41663 44903 46402 49988 45057 48144 49151 48165 OLEIC ACID (M-H)- 604025 670824 851628 816425 781096 953707 764585 789812 683020 941323 ORNITHINE (M-H)- 8359 10149 10774 10167 8280 7477 13120 8937 12266 OROTIC ACID (M-H)- 18738 44113 90955 63963 39368 53666 39595 88463 51721 121469 OXALIC ACID (M-H)- 6399 30472 12024 27246 OXALOACETIC ACID (M-H)-[-H2O] 743645 799366 800428 823567 801224 781567 752800 754795 716649 754699 PALMITIC ACID (M-H)- 1210946 1247536 1275239 1230611 1324033 1258971 1406419 1392886 1484512 1555078 PALMITOLEIC ACID (M-H)- 90257 110659 146386 136861 136981 215050 113682 135986 97841 152872 PANTOTHENIC ACID (M+CL)- 793307 1365379 1411302 1021042 1376966 957471 660882 1082972 774806 1034868 PANTOTHENIC ACID (M-H)- 5751950 11400000 13600000 12300000 16700000 12300000 9916853 7953570 10900000 9635160 PHENYLALANINE (M-H)- 2180849 5970332 8660140 5821920 4677793 5031579 3701189 7303343 4963888 5167197 PHYTANIC ACID (M-H)- 11950 14681 15221 12872 13343 14993 16369 14419 17557 15912 PINITOL (M+CL)- 33203 43647 24191 14963 33036 33977 22111 40749 21803 PROTOPORPHYRIN (M-H)- 2281 2381 2054 1982 2982 2106 PTERIN (M-H)- 6919 8291 PYRUVIC ACID (M-H)- 107982 88638 12319 53018 43779 78366 39519 51698 47560 RAFFINOSE (M+CL)- 8046 8527 8893 18170 19026 32297 50566 5401 13916 9375 RIBOFLAVIN (M+CL)- 4343 4981 4156 4409 RIBOFLAVIN (M-H)- 4155 5040 2209 1660 4519 2515 5103 RIBOSE (M+CL)- 26550 24994 13322 20063 23182 21224 8517 27608 14859 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 9701 4521 10492 3117 SALICYLATE #2 (M-H)- 190463 156338 212236 204253 197029 150495 235767 225772 212251 204200 SEBACIC ACID (M-H)- 6533 8351 5371 5214 8961 SERINE (M-H)- 4598 11213 16182 8495 6002 5931 3529 11472 8442 5494 STACHYOSE (M+CL)- 2524 1451 1627 3038 9167 3635 4552 1179 1980 3036 STEARIC ACID (M-H)- 1328307 1361588 1414871 1298847 1291845 1384608 1491442 1510806 1635487 1679074 SUBERIC ACID (M-H)- 24569 25489 17132 23881 13667 39481 18221 16192 18847 37828 SUCCINIC ACID (M-H)- 191336 373303 468991 307654 291770 394030 296519 521903 356982 513760 SUCROSE (M+CL)- 40663 45822 10558 44848 61352 78206 97193 20523 56610 28760 TAURINE (M-H)- 13940 19990 27377 22943 19550 15947 12786 13934 17515 15437 THYMIDINE (M+CL)- 54340 454443 894264 332096 133398 262003 87763 511347 203767 363754 THYMIDINE (M-H)- 9962 72980 134117 44534 22586 39725 11631 71081 27294 53414 TRANS-ACONITIC ACID (M-H)- 50685 41006 223255 82267 51533 35283 30847 88662 38655 TRICARBALLYLIC ACID (M-H)-[-H2O] 11556 14852 13930 TRICOSANOIC ACID (M-H)- 3192 3626 3464 3231 4566 2589 3968 3094 4412 TRIDECANOIC ACID (M-H)- 3227 3288 3740 4014 3590 9070 9304 9561 TRYPTOPHAN (M-H)- 1842890 3243252 4698464 2945901 2623377 2863857 2429416 3588680 2937065 2778358 TYROSINE (M-H)- 808717 1910175 2434198 1721660 1295824 1604464 1330886 2038366 1640581 1390882 URIC ACID (M-H)- 42488 85652 27861 40266 56324 57495 31554 134545 44763 54026 URIDINE (M+CL)- 379997 2564724 3253967 1739212 1071755 1970482 676096 2862815 1121093 2327155 URIDINE (M-H)- 72705 280717 321272 226008 166353 260235 79640 236656 151907 187914 VALINE (M-H)- 10103 32809 72631 35836 33082 47166 37395 44515 25503 39253 XANTHINE (M-H)- 92579 167228 277101 216030 204490 187360 123497 238390 164407 284915 XANTHOSINE (M-H)- 4445 7539 4825 ZEATIN [ISTD] (M+CL)- 409196 411419 431048 439349 428365 424573 428413 418433 428341 451312 ZEATIN [ISTD] (M-H)- 249001 259299 255911 253241 61273 271048 268627 263177 264661 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)- 495.3329 22.254 460602 16:0-18:0 PC (M+CL)- 761.5939 25.454 18631368 18:0 LYSO-PE (M-H)- 481.3173 22.651 9547068 2'-DEOXYINOSINE (M-H)- 252.0833 2.058 65058 2-DEOXY-D-GLUCOSE (M+CL)- 164.0692 0.662 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0629 3.496 853180 2-HYDROXYBUTYRIC ACID (M-H)- 104.0475 1.748 11266 24:0 SM (D18:1/24:0) (M+CL)- 814.6969 27.806 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0574 3.807 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.051 1.603 1662 3-METHOXYTYROSINE (M-H)- 211.0833 1.972 9307 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.301 440877 3-UREIDOPROPIONIC ACID (M-H)- 132.0512 0.867 111 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.704 70 4-NITROPHENOL (M-H)- 139.0268 6.988 980 4-PYRIDOXIC ACID (M-H)- 183.0517 1.848 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.089 4.471 439176 5-AMINOPENTANOIC ACID (M-H)- 117.0781 0.714 138 5-HYDROXYTRYPTOPHAN (M-H)- 220.0848 1.753 439280 5-METHYLTETRAHYDROFOLIC ACID (M-H)- 459.1853 3.666 9825434 5-OXOPROLINE (M-H)- 129.0424 1.171 7405 ADENOSINE (M+CL)- 267.0949 1.754 60961 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.06 0.905 6083 ADIPIC ACID (M-H)- 146.0596 3.555 196 ALLANTOIN (M-H)- 158.0435 0.639 439714 ARACHIDIC ACID (M-H)- 312.3021 23.594 10467 ARACHIDONIC ACID (M-H)- 304.2408 22.693 444899 ASPARAGINE (M-H)- 132.0543 0.619 6267 AZELAIC ACID (M-H)- 188.1044 10.769 2266 BEHENIC ACID (M-H)- 340.3339 24.112 8215 BILIVERDIN (M-H)- 582.2537 18.689 5280353 BIOTIN (M+CL)- 244.0888 6.272 11966127 BIOTIN (M-H)- 244.0878 6.27 11966127 CHOLIC ACID (M-H)- 408.2866 20.449 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2869 23.253 5282768 CIS-ACONITIC ACID (M-H)- 174.0166 1.449 643757 CITRIC ACID (M-H)- 192.0269 1.008 311 CITRULLINE (M-H)- 175.0981 0.627 9750 CORTICOSTERONE (M+CL)- 346.2142 15.464 5753 DECANOIC ACID (M-H)- 172.1457 19.894 2969 DEHYDROASCORBIC ACID (M+CL)- 174.0178 0.658 440667 DEHYDROASCORBIC ACID (M-H)- 174.016 0.832 440667 DEOXYADENOSINE (M+CL)- 251.1006 1.774 13730 DEOXYCYTIDINE (M+CL)- 227.0886 0.92 13711 DEOXYURIDINE (M+CL)- 228.0751 1.592 13712 DEOXYURIDINE (M-H)- 228.0739 1.562 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2407 22.673 445580 DUMP (M-H)- 308.0428 0.978 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3457 19.891 115196 ERUCIC ACID (M-H)- 338.3182 23.663 5281116 FUMARIC ACID (M-H)- 116.0108 1.221 444972 GALACTARIC ACID (M-H)- 210.0395 0.637 3037582 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.1908 23.225 447277 GLUCONIC ACID (M-H)- 196.057 0.655 10690 GLUCOSE (M+CL)- 180.064 0.626 5793 GLUTAMINE (M-H)- 146.0686 0.596 5961 GLUTARIC ACID (M-H)- 132.0423 2.041 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.152 1.35 65359 GLYCERIC ACID (M-H)- 106.0265 0.798 439194 GLYCOCHOLIC ACID (M-H)- 465.3087 18.975 10140 GUANINE (M-H)- 151.0489 0.766 764 GUANOSINE (M-H)- 283.0914 1.806 6802 HEPTADECANOIC ACID (M-H)- 270.2556 22.998 10465 HEXACOSANOIC ACID (M-H)- 396.3968 25.771 10469 HIPPURIC ACID (M-H)- 179.0579 4.792 464 HOMOVANILLIC ACID (2M-H)- 182.0586 5.728 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2955 22.874 5283820 HYPOXANTHINE (M-H)- 136.0369 1.037 790 INOSINE (M-H)- 268.0806 1.802 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0169 0.71 6831 ISOCITRIC ACID (M-H)- 192.0267 0.707 5318532 ISOLEUCINE (M-H)- 131.0943 1.465 6306 KYNURENIC ACID (M-H)- 189.0411 4.874 3845 KYNURENINE (M-H)- 208.0825 2.16 161166 L-ARGININE (M-H)- 174.1108 0.596 6322 L-HISTIDINE (M-H)- 155.0689 0.582 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0841 3.573 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.292 227 LAURIC ACID (M-H)- 200.1773 21.764 3893 LEUCINE (M-H)- 131.0945 1.523 6106 LIGNOCERIC ACID (M-H)- 368.3655 24.813 11197 LINOLEIC ACID (M-H)- 280.2405 22.709 5280450 LYSINE (M-H)- 146.1045 0.562 5962 MALEIC ACID (M-H)- 116.0115 0.946 444266 MALIC ACID (M-H)- 134.0212 0.78 222656 MANDELIC ACID (M-H)- 152.0469 5.634 11914 METHIONINE (M-H)- 149.0502 0.921 6137 METHYL BETA-D-GALACTOSIDE (M+CL)- 194.0781 0.862 94214 MEVALONIC ACID (M-H)- 148.0724 1.567 439230 MYRISTIC ACID (M-H)- 228.2088 22.442 11005 MYRISTOLEIC ACID (M-H)- 226.1932 22.085 5281119 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0912 0.65 446101 N-ACETYL-L-ALANINE (M-H)- 131.0575 1.456 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1047 7.156 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0884 7.698 74839 N-ACETYLGLYCINE (M-H)- 117.0416 0.892 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1051 0.663 444885 NERVONIC ACID (M-H)- 366.3493 24.188 5281120 O-PHOSPHO-SERINE (2M-H)+ 185.0107 0.718 68841 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0733 0.836 439406 OLEIC ACID (M-H)- 282.2565 22.91 445639 ORNITHINE (M-H)- 132.0888 0.564 6262 OROTIC ACID (M-H)- 156.0161 0.834 967 OXALIC ACID (M-H)- 89.9962 0.603 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.541 970 PALMITIC ACID (M-H)- 256.2406 22.833 985 PALMITOLEIC ACID (M-H)- 254.2245 22.568 445638 PANTOTHENIC ACID (M+CL)- 219.1105 3.276 6613 PANTOTHENIC ACID (M-H)- 219.1108 3.274 6613 PHENYLALANINE (M-H)- 165.0789 2.47 6140 PHYTANIC ACID (M-H)- 312.3012 23.26 10380830 PINITOL (M+CL)- 194.0817 0.658 164619 PROTOPORPHYRIN (M-H)- 562.2571 22.926 4971 PTERIN (M-H)- 163.0481 1.519 73000 PYRUVIC ACID (M-H)- 88.0164 0.691 1060 RAFFINOSE (M+CL)- 504.1698 0.655 439242 RIBOFLAVIN (M+CL)- 376.1379 7.62 493570 RIBOFLAVIN (M-H)- 376.1369 7.622 493570 RIBOSE (M+CL)- 150.0531 0.644 5779 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1159 1.474 439155 SALICYLATE #2 (M-H)- 138.0315 8.188 338 SEBACIC ACID (M-H)- 202.1201 13.008 5192 SERINE (M-H)- 105.0428 0.597 617 STACHYOSE (M+CL)- 666.218 0.661 439531 STEARIC ACID (M-H)- 284.272 23.185 5281 SUBERIC ACID (M-H)- 174.0887 8.27 10457 SUCCINIC ACID (M-H)- 118.0264 1.298 1110 SUCROSE (M+CL)- 342.1177 0.651 5988 TAURINE (M-H)- 125.0146 0.586 1123 THYMIDINE (M+CL)- 242.0901 2.743 5789 THYMIDINE (M-H)- 242.09 2.739 5789 TRANS-ACONITIC ACID (M-H)- 174.0162 1.121 444212 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0294 1.366 14925 TRICOSANOIC ACID (M-H)- 354.3494 24.429 17085 TRIDECANOIC ACID (M-H)- 214.1926 22.152 12530 TRYPTOPHAN (M-H)- 204.0873 3.573 6305 TYROSINE (M-H)- 181.0734 1.286 6057 URIC ACID (M-H)- 168.0279 0.986 1175 URIDINE (M+CL)- 244.0696 1.315 6029 URIDINE (M-H)- 244.0695 1.351 6029 VALINE (M-H)- 117.0783 0.871 6287 XANTHINE (M-H)- 152.0329 1.245 1188 XANTHOSINE (M-H)- 284.0773 2.272 64959 ZEATIN [ISTD] (M+CL)- 219.1118 3.863 449093 ZEATIN [ISTD] (M-H)- 219.1118 3.86 449093 METABOLITES_END #END