#METABOLOMICS WORKBENCH araskind_20170619_182432 DATATRACK_ID:1052 STUDY_ID:ST000748 ANALYSIS_ID:AN001172 PROJECT_ID:PR000539 VERSION 1 CREATED_ON July 3, 2017, 2:43 pm #PROJECT PR:PROJECT_TITLE Placental cells (BeWo cell line) exposure to phthalate esters PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Placental cells (BeWo cell line) were exposed to phthalate esters or vehicle PR:PROJECT_SUMMARY control, metabolomics changes will investigated 24 hours post exposure 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 Placental cells (BeWo) phthalate exposure metabolomics ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY BeWo cells were plated in 100mm x 20mm cell culture plates and allowed to attach ST:STUDY_SUMMARY and acclimate for 24 hours. Cell culture media was then replaced with media ST:STUDY_SUMMARY containing mono(2-ethylhexyl)phthalate (MEHP) at either 90 or 180 micromolar ST:STUDY_SUMMARY concentrations or vehicle control (DMSO, 0.05% by volume). Cells were exposed ST:STUDY_SUMMARY for 24 hours followed by collection of cell media which was flash frozen in ST:STUDY_SUMMARY liquid nitrogen and then placed on dry ice. Cells were washed with sodium ST:STUDY_SUMMARY acetate and then immediately flash frozen by addition of ~8mL of liquid nitrogen ST:STUDY_SUMMARY to tissue culture plate. All samples were stored at -80 degrees C. 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 5 ST:TOTAL_SUBJECTS 3 #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 SU0014783 S00022575 MEHP concentration:- | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014784 S00022576 MEHP concentration:- | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014785 S00022577 MEHP concentration:- | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014783 S00022578 MEHP concentration:90 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014784 S00022579 MEHP concentration:90 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014785 S00022580 MEHP concentration:90 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014783 S00022581 MEHP concentration:180 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014784 S00022582 MEHP concentration:180 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014785 S00022583 MEHP concentration:180 | Sample type:Culture Media SUBJECT_SAMPLE_FACTORS SU0014783 S00022584 MEHP concentration:- | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014784 S00022585 MEHP concentration:- | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014785 S00022586 MEHP concentration:- | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014783 S00022587 MEHP concentration:90 | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014784 S00022588 MEHP concentration:90 | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014785 S00022589 MEHP concentration:90 | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014783 S00022590 MEHP concentration:180 | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014784 S00022591 MEHP concentration:180 | Sample type:Cells SUBJECT_SAMPLE_FACTORS SU0014785 S00022592 MEHP concentration:180 | Sample type:Cells #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 S00022575 S00022576 S00022577 S00022578 S00022579 S00022580 S00022581 S00022582 S00022583 S00022584 S00022585 S00022586 S00022587 S00022588 S00022589 S00022590 S00022591 S00022592 Factors MEHP concentration:- | Sample type:Culture Media MEHP concentration:- | Sample type:Culture Media MEHP concentration:- | Sample type:Culture Media MEHP concentration:90 | Sample type:Culture Media MEHP concentration:90 | Sample type:Culture Media MEHP concentration:90 | Sample type:Culture Media MEHP concentration:180 | Sample type:Culture Media MEHP concentration:180 | Sample type:Culture Media MEHP concentration:180 | Sample type:Culture Media MEHP concentration:- | Sample type:Cells MEHP concentration:- | Sample type:Cells MEHP concentration:- | Sample type:Cells MEHP concentration:90 | Sample type:Cells MEHP concentration:90 | Sample type:Cells MEHP concentration:90 | Sample type:Cells MEHP concentration:180 | Sample type:Cells MEHP concentration:180 | Sample type:Cells MEHP concentration:180 | Sample type:Cells 16:0 LYSO PC (M+CL)- 6485 4963 4488 5318 5930 4467 6786 5865 6074 18:0 LYSO-PE (M-H)- 11056 7612 8579 7714 4625 6017 10110 8200 8036 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 135416 144654 147320 128068 154873 138594 133377 136822 144198 27240 37003 17342 25345 27109 24830 23710 13073 25299 2-HYDROXYBUTYRIC ACID (M-H)- 14553 14193 11578 12114 15951 14025 17204 16846 14812 2-METHYLMALEIC ACID (M-H)- 142825 145920 126991 131831 119844 225400 270036 260214 218959 234774 239518 205536 239125 237951 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 89897 98588 88308 107721 106212 103806 80269 104319 91318 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 559263 564653 50647 465352 641915 464127 739024 722824 624535 580388 615111 587460 719582 594692 633245 711070 777552 851040 3-HYDROXYBENZOIC ACID (M-H)- 16721 19050 17551 18365 18014 18549 18215 17694 16689 4-HYDROXYBENZOIC ACID (M-H)- 10421 13195 11910 12450 14245 13200 10910 14004 12289 3273 5795 4514 3153 3861 3078 6870 6082 4-NITROPHENOL (M-H)- 34286 33889 30215 35532 30736 33964 35831 31620 30497 43454 45913 50987 49653 45033 42146 47787 46115 52981 4-PYRIDOXIC ACID (M-H)- 173491 199672 178580 183314 183821 180906 175168 168882 173660 45657 66238 44487 37990 44492 46511 35358 37354 43880 5'-METHYLTHIOADENOSINE (M+CL)- 112253 127650 120291 98550 110278 106783 98970 108975 117825 5-HYDROXYINDOLEACETIC ACID (M-H)- 27316 28777 23365 29491 30092 21460 27497 27386 27714 5-OXOPROLINE (M-H)- 2484605 2840255 2366854 2553089 2242285 2404300 2265693 2580228 2707880 ACETOACETIC ACID (M-H)- 118222 169648 129482 96499 109000 134005 102232 104808 115965 ADIPIC ACID (M-H)- 56923 65007 66626 63247 55236 56396 58056 56473 31548 34101 33148 56444 39820 35340 ALLANTOIN (M-H)- 10842 14187 12194 9234 4717 6736 10914 11397 7450 ARACHIDONIC ACID (M-H)- 346350 296151 282282 449241 333210 302111 535684 423405 433889 AZELAIC ACID (M-H)- 78058 76783 76995 86689 73005 60213 78322 67642 77651 81325 100772 88811 179263 73130 84581 77867 147753 128309 BEHENIC ACID (M-H)- 12861 12225 15365 16038 15841 14639 13632 15880 13956 BENZOIC ACID #2 (M-H)- 13499 11993 9714 12200 10031 10307 12246 11685 15352 13359 15170 13217 15274 13245 13335 11288 12340 13989 BENZOIC ACID (M-H)- 24864 41082 31148 19163 31813 26052 14277 18176 22507 13395 16179 16015 16991 16379 14649 15469 15608 23451 BILIVERDIN (M-H)- 1673 2952 2561 1587 2105 2559 1504 1384 2713 BIOTIN (M-H)- 24858 30393 28586 23433 24740 26132 22480 24771 23505 19388 27839 29384 23885 31412 37562 22778 31647 34404 CITRAMALIC ACID (M-H)- 40552 17571 14086 16547 23847 12978 35230 20831 DEOXYURIDINE (M+CL)- 60788 83249 63547 56248 54319 59201 48404 52050 52793 DOCOSAHEXAENOIC ACID (M-H)- 1063170 1222965 1115698 978312 911383 872401 855980 798782 815674 EPIBRASSINOLIDE [ISTD] (M+CL)- 99628 108764 95038 96267 93233 90153 86642 88543 86010 84910 94179 97066 95494 88924 91599 88910 86966 96789 ERUCIC ACID (M-H)- 79413 51545 46003 45891 50707 59770 56155 78980 53705 61102 82206 68893 98010 62938 53194 82436 64358 77218 ETHYLMALONIC ACID (M-H)- 33764 33763 36128 38882 33554 29172 33902 33452 32934 FOLIC ACID (M-H)- 520278 618367 487154 500221 517557 488505 506163 483979 483315 FUMARIC ACID (M-H)- 56584 134849 138324 119242 160381 75166 85352 127665 63046 GDPMANNOSE (M-H)- 14716 23845 22131 16920 25377 27840 9670 12259 28575 GLUCOSE (M+CL)- 4320087 5219840 4018434 3881959 3468254 3486020 4040388 3997584 3412311 GLUTAMINE (M-H)- 1922 2421 36088 26808 45344 3726 35904 39431 37349 GLUTARIC ACID (M-H)- 60982 65476 62643 52603 44856 64042 68362 53732 43565 GLUTATHIONE (OXIDIZED) (M-H)- 589064 649944 557902 610034 621096 576884 552799 637235 593589 GLYCOCHOLIC ACID (M-H)- 86248 94798 80428 77768 100861 98275 82160 82797 80990 16826 25439 19278 14691 15130 16819 14453 16873 17771 GLYCOLITHOCHOLIC ACID (M-H)- 21585 23923 21858 20341 21119 20715 20942 20444 21198 HEPTADECANOIC ACID (M-H)- 52623 49271 50065 49498 51196 45451 52397 46332 52206 33415 33597 39900 25283 35432 36347 23250 37740 38194 HEXACOSANOIC ACID (M-H)- 5436 4709 3596 4054 4872 4031 5316 5034 4366 2567 2534 2504 2210 2055 1306 HIPPURIC ACID (M-H)- 2067569 2454246 2067381 2073706 2064255 2085768 1953639 1965903 1963112 HOMOVANILLIC ACID (2M-H)- 9368 10834 9190 10147 10585 9072 6235 8946 8785 16797 19388 20704 23364 16249 15099 17075 13944 18963 HYODEOXYCHOLIC ACID (M-H)- 1303315 241431 1328195 1022280 1047593 1176211 836675 1028761 1621069 KYNURENIC ACID (M-H)- 23985 29271 24705 23067 24442 25080 24194 22950 23127 L-ARGININE (M-H)- 8988 9088 9093 4827 10974 1120 9043 8773 9352 33790 36596 34805 29726 32613 38370 33687 33589 31391 L-HISTIDINE (M-H)- 51615 43326 56559 56193 50407 55846 58790 55702 57779 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 583247 604895 569837 595421 587778 543057 530536 541706 553801 1054157 1042262 1199083 1151469 1144077 1192217 1136641 1064387 1101216 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 152518 144523 157596 183404 146561 155302 152195 125616 140087 251244 185583 257014 254398 257411 238549 186707 194268 219312 LAURIC ACID (M-H)- 17274 15737 14696 15227 13567 14018 14803 15170 15162 13418 15098 13491 14564 13017 13787 14381 15701 14868 LIGNOCERIC ACID (M-H)- 12288 8305 7257 8355 8535 7969 10173 10906 8588 7098 5335 5549 7478 6088 6383 6622 6394 5224 LINOLEIC ACID (M-H)- 259917 227839 226042 260890 225097 211750 275836 287169 270164 LUMICHROME (M-H)- 3715 4055 3538 2816 4009 3832 3806 3899 2594 LYSINE (M-H)- 7881 6836 7450 6358 6794 6906 6826 7549 11171 9760 10290 10706 12890 13544 13875 14175 21026 MALEIC ACID (M-H)- 251457 352291 388048 329297 341458 412958 289181 347412 170922 MALIC ACID (M-H)- 1866134 1724065 2094881 2128462 1929513 2316228 1409217 1537575 2950189 MANDELIC ACID (M-H)- 7846 14712 11287 12366 12607 12687 9042 10920 12343 MANNITOL (M-H)- 61467 101234 118800 85634 126345 140722 85304 92444 75839 METHIONINE (M-H)- 66149 72507 61628 63469 24133 64695 61074 58609 63526 MYRISTIC ACID (M-H)- 103878 98468 92836 100562 97578 97677 103219 104325 102790 86173 97382 89147 92620 91303 84718 99743 91336 89399 N-ACETYL-ASPARTIC ACID (M-H)- 1613362 1506878 1482015 1997850 1135425 1602659 2235371 2870412 2031241 N-ACETYL-D-GLUCOSAMINE (M+CL)- 8669 10709 4753 10139 12816 7735 6576 3310 N-ACETYL-D-TRYPTOPHAN (M-H)- 15315 17009 15627 15936 14785 15036 14715 13839 14943 N-ACETYL-DL-METHIONINE (M-H)- 33306 37433 31410 32413 40631 46563 27354 34217 27976 N-ACETYL-L-LEUCINE (M-H)- 8012 6254 6416 6838 6049 4475 4063 4882 6089 NAD (M-H)- 163483 138573 185593 133779 194611 172239 105649 127526 133916 OLEIC ACID (M-H)- 1021491 701708 693133 689516 644299 570368 732506 601414 692955 218212 287462 242047 523528 215846 223842 525317 274865 302546 OPHTHALMIC ACID (M-H)- 11243 11692 15543 9513 9549 8793 13900 15436 PALMITIC ACID (M-H)- 374213 453171 460013 446175 448278 412027 434463 428041 447500 347100 337555 381437 327380 381377 362356 343688 392098 381072 PALMITOLEIC ACID (M-H)- 182996 148843 154394 150268 149620 122012 168581 175199 158240 85433 122221 97423 91114 86702 99546 127459 118802 112856 PANTOTHENIC ACID (M+CL)- 263655 319060 496626 518758 502520 513299 262876 468364 462430 507714 700010 689344 480451 626929 646813 399583 524172 564677 PANTOTHENIC ACID (M-H)- 4516397 4898755 4509424 4619733 4725878 4624357 4237477 4308895 4182138 20500000 27200000 28100000 20100000 26200000 28200000 17700000 13200000 23900000 PHENYLALANINE (M-H)- 6262794 6531399 5917926 6238340 6255347 5794666 5905656 5957717 6016042 1998810 2715525 2134940 1841409 1950342 2221266 1743357 2019514 2055618 PHOSPHOCREATINE (M-H)- 36049 48909 52423 31407 21484 22161 41652 41937 47230 PHTHALIC ACID (M-H)- 78835 76906 79481 115376 115051 112256 10723 12307 14791 18231 19620 21557 PHYTANIC ACID (M-H)- 11509 4184 3274 1448 3007 3463 4041 PIMELIC ACID (M-H)- 66250 77848 70041 68844 69971 68491 62913 64725 65680 15099 23528 14962 26383 15830 11343 9439 20100 22293 PYRIDOXINE (M-H)- 74671 94927 64138 57110 71874 68979 44292 56548 53228 RIBOFLAVIN (M+CL)- 62545 73625 53632 56520 60071 55699 52483 53562 54633 RIBOFLAVIN (M-H)- 88740 93227 76370 82575 81168 80402 78913 76588 82110 4193 5116 4233 3509 2685 4448 3042 3585 7681 SALICYLATE #2 (M-H)- 15414 15162 17438 19198 14086 14630 11317 12849 14646 SALICYLURIC ACID (M-H)- 12944 14669 13087 14196 12657 13616 13439 13143 13440 SEBACIC ACID (M-H)- 15942 12386 11229 15918 14337 9577 14445 11850 12929 10498 16253 16135 18982 13209 12977 14034 15840 18567 STACHYOSE (M-H)- 1705 2141 1943 1630 2630 2264 2587 2099 STEARIC ACID (M-H)- 402169 539540 631794 486039 574691 475075 599593 474008 488419 497744 390422 490449 431642 571162 513043 410996 496467 453253 SUBERIC ACID (M-H)- 43266 47515 41281 42770 42120 32837 37865 37372 41467 29212 34367 31116 70199 25222 29710 28642 56079 49337 TAURINE (M-H)- 77793 83518 114012 85316 106379 126677 90057 82653 85906 THYMIDINE (M+CL)- 898995 840722 794133 911553 827479 769245 846393 815018 400115 236718 282163 224897 199018 191767 204188 187550 216368 227042 THYMIDINE (M-H)- 116255 96116 95917 112344 94104 94852 112922 104012 109091 50453 57718 47440 44178 41722 48462 47952 48926 48542 THYROXINE (M-H)- 5414 5906 5213 5125 5068 5024 4956 4823 5118 1562 2784 2157 2452 2542 2131 2291 TRICARBALLYLIC ACID (M-H)- 37049 39690 24979 14962 17735 16752 25433 30398 TRYPTOPHAN (M-H)- 3109682 3339535 3010984 3177426 3186946 2933982 2845651 2872368 2937748 TYROSINE (M-H)- 685379 816658 707791 657575 684520 709045 594766 647708 642587 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 115772 218402 382455 331151 366064 399602 280876 383953 451562 XANTHINE (M-H)- 198442 259253 197231 169791 176525 190401 144498 169400 174021 ZEATIN [ISTD] (M+CL)- 212536 220746 216364 218280 217085 213223 204032 208457 212574 191575 187149 192816 186158 191863 183211 181438 180512 187551 ZEATIN [ISTD] (M-H)- 265108 250285 261127 276423 262958 257412 257898 267399 258943 326738 320556 310964 314377 353584 329832 322885 316850 305349 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)- 495.3308 22.36 460602 18:0 LYSO-PE (M-H)- 481.3166 22.64 9547068 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0625 3.44 853180 2-HYDROXYBUTYRIC ACID (M-H)- 104.0469 1.7 11266 2-METHYLMALEIC ACID (M-H)- 130.0265 1.81 643798 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0579 3.76 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0523 1.64 1662 3-HYDROXYBENZOIC ACID (M-H)- 138.0316 5.06 7420 4-HYDROXYBENZOIC ACID (M-H)- 138.0316 4.12 135 4-NITROPHENOL (M-H)- 139.0269 7.03 980 4-PYRIDOXIC ACID (M-H)- 183.0528 1.93 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0895 4.52 439176 5-HYDROXYINDOLEACETIC ACID (M-H)- 191.0574 4.3 1826 5-OXOPROLINE (M-H)- 129.0426 1.21 7405 ACETOACETIC ACID (M-H)- 102.0314 2.83 96 ADIPIC ACID (M-H)- 146.0581 3.55 196 ALLANTOIN (M-H)- 158.0428 0.72 439714 ARACHIDONIC ACID (M-H)- 304.2406 22.76 444899 AZELAIC ACID (M-H)- 188.1048 10.67 2266 BEHENIC ACID (M-H)- 340.3336 24.11 8215 BENZOIC ACID #2 (M-H)- 122.0366 8.24 243 BENZOIC ACID (M-H)- 122.0365 4.97 243 BILIVERDIN (M-H)- 582.2494 18.61 5280353 BIOTIN (M-H)- 244.0881 6.24 11966127 CITRAMALIC ACID (M-H)- 148.0373 1.44 441696 DEOXYURIDINE (M+CL)- 228.0751 1.61 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2411 22.74 445580 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3446 19.8 115196 ERUCIC ACID (M-H)- 338.3185 23.7 5281116 ETHYLMALONIC ACID (M-H)- 132.0423 2.76 11756 FOLIC ACID (M-H)- 441.1396 5.85 6037 FUMARIC ACID (M-H)- 116.0108 1.3 444972 GDPMANNOSE (M-H)- 605.0791 0.83 18396 GLUCOSE (M+CL)- 180.0665 0.69 5793 GLUTAMINE (M-H)- 146.0694 0.68 5961 GLUTARIC ACID (M-H)- 132.042 2.06 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1524 1.38 65359 GLYCOCHOLIC ACID (M-H)- 465.3086 18.83 10140 GLYCOLITHOCHOLIC ACID (M-H)- 433.3201 21.59 115245 HEPTADECANOIC ACID (M-H)- 270.2557 23.06 10465 HEXACOSANOIC ACID (M-H)- 396.3955 25.6 10469 HIPPURIC ACID (M-H)- 179.0584 4.75 464 HOMOVANILLIC ACID (2M-H)- 182.0586 5.68 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2957 22.84 5283820 KYNURENIC ACID (M-H)- 189.0422 4.94 3845 L-ARGININE (M-H)- 174.1113 0.68 6322 L-HISTIDINE (M-H)- 155.0691 0.67 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0842 3.63 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0446 5.33 227 LAURIC ACID (M-H)- 200.1773 21.79 3893 LIGNOCERIC ACID (M-H)- 368.365 24.74 11197 LINOLEIC ACID (M-H)- 280.2403 22.77 5280450 LUMICHROME (M-H)- 242.0813 10.94 5326566 LYSINE (M-H)- 146.1049 0.64 5962 MALEIC ACID (M-H)- 116.0112 0.99 444266 MALIC ACID (M-H)- 134.0216 0.88 222656 MANDELIC ACID (M-H)- 152.0469 5.56 11914 MANNITOL (M-H)- 182.0782 0.71 6251 METHIONINE (M-H)- 149.0498 1.01 6137 MYRISTIC ACID (M-H)- 228.2088 22.5 11005 N-ACETYL-ASPARTIC ACID (M-H)- 175.0478 1.04 65065 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0902 0.74 446101 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.1004 7.92 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.0607 4.01 448580 N-ACETYL-L-LEUCINE (M-H)- 173.1047 7.06 75619 NAD (M-H)- 663.1092 1.08 5893 OLEIC ACID (M-H)- 282.2564 22.98 445639 OPHTHALMIC ACID (M-H)- 289.1241 1.23 7018721 PALMITIC ACID (M-H)- 256.2404 22.9 985 PALMITOLEIC ACID (M-H)- 254.2246 22.63 445638 PANTOTHENIC ACID (M+CL)- 219.1102 3.23 6613 PANTOTHENIC ACID (M-H)- 219.111 3.23 6613 PHENYLALANINE (M-H)- 165.0793 2.5 6140 PHOSPHOCREATINE (M-H)- 211.0357 0.84 9548602 PHTHALIC ACID (M-H)- 166.0274 4.75 1017 PHYTANIC ACID (M-H)- 312.3014 23.31 10380830 PIMELIC ACID (M-H)- 160.0732 5.62 385 PYRIDOXINE (M-H)- 169.0717 1.15 1054 RIBOFLAVIN (M+CL)- 376.1381 7.65 493570 RIBOFLAVIN (M-H)- 376.1381 7.65 493570 SALICYLATE #2 (M-H)- 138.032 8.1 338 SALICYLURIC ACID (M-H)- 195.0537 6.18 10253 SEBACIC ACID (M-H)- 202.1206 12.91 5192 STACHYOSE (M-H)- 666.2112 0.7 439531 STEARIC ACID (M-H)- 284.2719 23.22 5281 SUBERIC ACID (M-H)- 174.0888 8.17 10457 TAURINE (M-H)- 125.0146 0.66 1123 THYMIDINE (M+CL)- 242.0904 2.74 5789 THYMIDINE (M-H)- 242.0898 2.73 5789 THYROXINE (M-H)- 776.6896 16.27 5819 TRICARBALLYLIC ACID (M-H)- 176.0343 1.36 14925 TRYPTOPHAN (M-H)- 204.0877 3.63 6305 TYROSINE (M-H)- 181.0735 1.38 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 607.0821 0.93 23724461 XANTHINE (M-H)- 152.0331 1.32 1188 ZEATIN [ISTD] (M+CL)- 219.1118 3.95 449093 ZEATIN [ISTD] (M-H)- 219.1119 3.95 449093 METABOLITES_END #END