#METABOLOMICS WORKBENCH araskind_20170619_182432 DATATRACK_ID:1052 STUDY_ID:ST000748 ANALYSIS_ID:AN001173 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 POSITIVE #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 1-METHYLXANTHINE (M+H)+ 8609937 8497086 8585520 8757561 8748669 8895800 8677350 8811468 8705027 3875669 4608793 3572167 3219948 3541481 3952771 3708534 3727384 16:0 LYSO PC (M+H)+ 219272 182239 181354 228152 200445 190706 257157 202134 205365 134992 119387 118184 103857 104846 145104 155917 102358 107974 16:0 LYSO PC (M+NA)+ 76152 61541 60125 81534 70418 57859 94859 70297 79464 42480 34098 30568 31763 27231 41864 37798 32396 31768 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 37246 39336 40283 41472 36335 35366 38668 44371 41114 39065 41652 40191 39549 40850 36910 41111 40517 40686 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 448913 431550 453935 451155 467518 472958 466591 472879 460870 3-METHYLXANTHINE (M+H)+ 75600000 74700000 75800000 76200000 76300000 78200000 76400000 76800000 75300000 36000000 41900000 33400000 30000000 33500000 37500000 32200000 34900000 35100000 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 87990 96117 81982 81025 77756 84509 70525 87731 90803 4-HYDROXY-L-PROLINE (M+H)+ 34374 36784 37208 35993 40842 38617 32665 38016 5'-METHYLTHIOADENOSINE (M+H)+ 62177 78596 84359 59354 79953 88980 57266 79139 80468 1423573 1689840 1504096 1190249 1322727 1452489 1116291 1395458 1413721 5'-METHYLTHIOADENOSINE (M+NA)+ 28633 23911 23584 23900 23922 20352 23915 23137 25128 5-AMINOPENTANOIC ACID (M+H)+ 7132093 4689630 6983077 3869813 5713685 6441104 5722820 6253511 6764860 7042504 6026083 6066409 5462370 5367048 5841489 6173522 6655484 5-HYDROXYINDOLEACETIC ACID (M+H)+ 58691 52701 51992 55935 62868 52487 47036 52953 51700 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 30533 28492 29621 30829 33164 30018 29869 5-OXOPROLINE (M+H)+ 3704211 4216223 3887468 3766727 3803198 3793717 3673258 3744191 3646043 2477504 1871072 1864157 1928742 1382682 1347903 1396453 1939203 1932846 ACETYLCARNITINE (M+H)+ 539630 565603 562096 530436 586616 599983 564658 557369 577694 1432022 1683810 1588493 1183772 1374401 1579386 1054633 1237025 1235320 ADENOSINE (M+H)+ 12291 42084 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 1784340 1537223 1525151 1820386 1501082 1412873 1890982 1625066 1613525 18605 31506 54733 14724 154626 247197 34753 40205 69120 ALLANTOIN (M+NA)+ 4373 5132 4958 4926 4010 4776 4870 5407 4529 ALPHA-LINOLENIC ACID (M+NA)+ 9343 14791 15272 14179 10196 14991 12701 9367 ASPARTIC ACID (M+NA)+ 7020 6460 11900 8000 9850 10800 8800 8820 8390 AZELAIC ACID (M+H)+ 4584 2583 2778 1986 3071 2440 7736 6761 AZELAIC ACID (M+H)+[-H2O] 22330 21237 20808 20766 19858 25694 19812 18720 23280 33968 29355 27204 23517 18277 28619 25846 51140 39133 AZELAIC ACID (M+NA)+ 71699 57375 72163 65945 61482 81931 58270 58793 74765 85950 78285 61530 65259 43112 64157 69006 127187 97353 BILIVERDIN (M+H)+ 11967 15188 11781 8982 11463 14928 9778 12164 14528 BIOTIN (M+H)+ 22611 23217 25591 24756 25207 26122 23501 25845 26090 25065 32662 34254 26552 35109 45043 28091 36627 37479 BIOTIN (M+NA)+ 9695 14606 14691 10083 17953 21234 10735 15857 16800 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 34546 37157 33709 88622 86116 72348 122811 117711 115214 69677 66432 72899 184948 173024 207569 270109 189110 200878 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 262937 302868 275309 626644 595453 523389 768508 641823 736725 474737 407210 526404 991798 972520 1093652 1141910 1016144 1024604 BUTYRYLCARNITINE (*) (M+H)+ 541487 613592 650401 583640 633299 825589 635992 677883 598662 5110290 6884784 6647310 5535710 7567654 9623548 5386456 6989756 7341275 CADAVERINE (M+H)+ 3165 2256 3548 3907 3860 3237 3873 CHOLESTEROL (M+H)+[-H2O] 178000 163000 194000 141000 150000 189000 186000 87400 107000 CHOLINE M+ 2795125 2697910 2805800 2774993 2773272 2891197 2729854 2928232 2732348 2005174 2297666 2255882 1947846 2289098 2505407 1962080 2148846 2164629 CHOLINE PHOSPHATE (M+NA)+ 276920 303329 353580 256998 317719 312863 237386 286815 282732 CITRIC ACID (M+NA)+ 9418 12933 9278 13621 14227 9485 8778 13480 21042 26608 20816 20439 30061 16627 28863 29535 CREATINE (M+H)+ 1072676 1131484 1265702 1080692 1164594 1201854 1010207 1118077 1192579 CREATININE (M+H)+ 140530 134440 144516 146848 147989 137915 145147 148523 141608 100227 174700 210879 159114 199922 212059 183975 65254 CREATININE (M+NA)+ 20927 23193 22273 29927 26659 23071 24136 23367 10857 25619 24956 33744 36563 18809 25518 18560 CYTIDINE (2M+H)+ 2430 15500 7930 7550 10700 5700 14700 13300 D-GALACTOSAMINE (M+H)+[-H2O] 113159 123406 116790 146740 1747 117549 172571 11553 2877 D-GLUCOSAMINE (M+H)+ 266742 339370 305354 330398 387896 396376 341901 281257 DETHIOBIOTIN (M+NA)+ 22932 22437 23598 23127 23333 24234 24315 24502 24063 24651 26738 27082 26921 27200 31004 29303 27769 28743 ERYTHRITOL (M+NA)+ 15859 17715 18888 13825 15635 26281 15277 16269 25429 26006 39171 28780 24440 ETHANOLAMINE (M+NA)+ 135208 101777 124433 119139 67172 91994 100698 128198 110071 FOLIC ACID (M+H)+ 857712 833324 888831 900146 890362 1015877 946426 994178 982058 201776 283385 176285 140485 189038 184711 158725 209645 183578 FOLIC ACID (M+NA)+ 52632 44254 50962 50695 125403 61603 55580 57253 55888 32706 44264 28587 24154 26508 30415 25771 31565 12772 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 8170 6237 8335 9456 8938 5516 9860 GAMMA-LINOLENIC ACID (M+NA)+ 9655 8189 9910 9964 10074 8189 7090 12845 10000 GLUCOSE (2M+NA)+ 115212 110056 106091 119104 113450 111520 113628 108918 110466 50874 52267 34863 39838 33091 33777 32673 39812 44325 GLUCOSE (M+NA)+ 4477076 4299189 4420394 4487072 4498748 4363294 4513176 4459024 3759154 1854490 2089796 1535544 1477910 1444247 1404535 1455417 1606664 1631340 GLUTAMINE (M+NA)+ 277440 270980 170468 276284 272252 274533 277415 277099 269435 GLUTARYLCARNITINE (*) (M+H)+ 33000000 31100000 32300000 32600000 33500000 32700000 34500000 33900000 33800000 6751090 8905380 5687519 5798649 4817175 5126701 5102572 6119292 6462227 GLUTATHIONE OXIDIZED (M+H)+ 655567 747562 743182 655635 697084 765545 697241 681442 GLUTATHIONE OXIDIZED (M+H2)+2 7017 6833 6557 6126 7315 8737 7591 8703 2111248 2057824 2344804 2314192 2299927 2283615 2207318 2343831 GLYCEROL MYRISTATE (M+H)+[-H2O] 4119 5136 2359 5693 3984 6331 5317 3012 4470 GLYCEROL MYRISTATE (M+NA)+ 91200 54700 52200 68300 63600 60307 52400 56285 54800 46873 54558 36257 61583 49986 55338 58591 40717 51792 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 15546 18636 19392 18505 20274 19044 20298 21195 22114 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 28023 25345 22061 25780 23296 28413 26328 GLYCOCHOLIC ACID (M+H)+ 37833 39831 45644 46816 50033 53740 41195 42393 42052 GLYCOCHOLIC ACID (M+H)+[-H2O] 21091 19160 21033 22520 25538 24577 24686 22364 23922 5962 7699 5374 2896 6466 5423 3937 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 3132 6483 3184 4379 3984 4126 6293 GLYCOLITHOCHOLIC ACID (M+NA)+ 5829 6099 6336 7110 7317 7034 6355 8593 HEXANOYLCARNITINE (*) M+ 27407 24593 27080 28926 28871 27728 33365 29667 28579 22859 29564 24868 18635 31493 39538 21343 24734 28820 HIPPURIC ACID (M+H)+ 1011257 997074 1046626 1040373 1073109 1126649 1038656 1082916 1047230 190148 252715 168827 148747 158995 178375 146003 176733 169119 HIPPURIC ACID (M+NA)+ 1144905 1134474 1219501 1221238 1256523 1336371 1204182 1201029 1209943 HOMOSERINE (M+NA)+ 15002 16288 13724 13119 14166 13558 13149 12693 14636 HYPOXANTHINE (M+H)+ 1777545 1542437 1530030 1820442 1506792 1420505 1897542 1636086 1629220 665003 652117 489959 537768 434738 441874 533369 539072 331252 HYPOXANTHINE (M+NA)+ 162454 116871 150252 183669 367244 139187 185008 158543 382498 INDOLE-3-ACETALDEHYDE (M+H)+ 237960 333576 344526 216395 346205 404113 277958 280609 INDOLE-3-ACETIC ACID (M+NA)+ 8140 7717 7483 7543 6224 6551 6637 7078 ISO-BUTYRYLCARNITINE (*) (M+H)+ 1180138 1183023 1245895 1252927 1287668 1316160 1159347 1325090 1265734 5101933 6865007 6632671 5533822 7557585 9592913 5378493 6976478 7324874 ISOLEUCINE (M+H)+ 122000000 121000000 122000000 123000000 124000000 122000000 123000000 124000000 123000000 74400000 83100000 70600000 68000000 71600000 75300000 73500000 72500000 ISOLEUCINE (M+NA)+ 679156 730641 770732 737112 772238 736963 746651 743100 225738 256337 191874 192849 210119 225250 230583 214283 206145 ISOVALERYLCARNITINE (*) (M+H)+ 1834549 2351929 2458370 1939368 2601951 2930173 1626416 2398343 2366305 15700000 21800000 21100000 16000000 22400000 25900000 15700000 21000000 20900000 KYNURENIC ACID (M+H)+ 105047 108356 112149 107749 115246 120605 109134 111231 109936 22595 26063 18521 17449 14676 20809 KYNURENINE (M+H)+ 284355 295908 295319 301868 309094 310847 290086 306394 296211 60671 73137 52646 46028 51318 56634 43146 53443 53193 L-ARGININE (M+H)+ 630029 704215 612836 585488 597274 627636 617796 643306 622795 L-ARGININE (M+NA)+ 59357 59001 62524 51538 47467 61959 59379 58111 54721 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 6160680 5962773 6430393 6534636 6253898 6503909 5904537 6272535 6065041 12100000 11400000 12100000 12100000 12400000 13100000 12600000 11800000 12000000 LUMICHROME (M+H)+ 29400 32100 39200 35500 37400 40000 46300 39400 33200 13600 18100 13100 9000 14500 13900 10989 15900 11700 LUMICHROME (M+NA)+ 43759 48754 57251 55386 57089 62283 73544 62043 54533 21574 26642 18673 12734 22128 24912 20035 23808 17445 LYSINE (M+H)+ 112971 112283 100122 106660 108693 118957 114988 106018 109812 LYSINE (M+NA)+ 32000 29996 33157 32431 29467 33319 30655 29009 30038 23269 23203 20203 21789 21801 26100 25571 19411 21404 MANNITOL (M+NA)+ 153479 197477 206458 195383 202157 205769 190939 205731 205033 METHIONINE (M+H)+ 10900000 11300000 10800000 11100000 11100000 11200000 10700000 11100000 10700000 4184764 5527850 3696057 3284554 3367792 4293549 3886271 4508929 4597992 METHYL BETA-D-GALACTOSIDE (M+NA)+ 12154 6669 7510 19767 21120 12395 18801 N-ACETYL-ASPARTIC ACID (M+H)+ 4726 6718 6173 2690 9347 11266 7535 9144 8653 184522 165874 195978 218670 169248 174996 156439 256653 201809 N-ACETYL-ASPARTIC ACID (M+NA)+ 68143 75085 66724 74243 68371 65318 59982 100399 108456 N-ACETYL-D-TRYPTOPHAN (M+H)+ 11026 11327 11863 11089 11505 11736 9311 11159 12385 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 4408 7098 7466 7705 5618 8186 5352 5628 7285 N-ACETYL-DL-METHIONINE (M+NA)+ 30286 27573 32438 35181 29299 30540 N-ACETYL-DL-SERINE (M+H)+[-H2O] 2118678 2004624 1883839 1784143 1674253 1736986 1772009 1941949 1871201 N-ACETYL-L-PHENYLALANINE (M+H)+ 48346 42631 32050 30258 25819 27100 26548 34965 42220 N-ACETYL-L-PHENYLALANINE (M+NA)+ 176154 253170 234896 262324 256885 276684 188425 249416 181023 108359 118089 78357 70662 61813 61879 61245 76203 88837 N-ACETYLNEURAMINIC ACID (M+H)+ 49642 70153 43280 55765 59165 56553 61024 44392 286097 256538 304379 352421 237542 234110 191799 279045 323298 N-ACETYLNEURAMINIC ACID (M+NA)+ 123071 124522 125579 121108 120613 126129 118125 129459 118257 107532 106465 115360 108168 96352 93839 90251 97375 109650 N-CYCLOHEXYLFORMAMIDE (M+H)+ 75358 57091 65454 71400 63946 57283 57931 74341 64847 101800 107752 112014 102544 118411 113336 103775 98606 103238 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 28131 25160 28502 29963 26548 23252 23180 23390 27309 52212 54944 55575 52858 61159 53250 54665 50930 53033 NAD (M+2H)+2 171839 164255 213348 167753 233458 238013 121109 191405 168745 NAD (M+H)+ 414986 434977 513217 390784 639614 586140 369204 485083 452301 NAD (M+NA)+ 15180 19900 17700 18283 18100 21500 14516 18000 18300 NICOTINAMIDE (M+H)+ 4323859 4344797 4222275 4279396 4413860 4439663 4388084 4379959 4314536 1666457 2052710 1661823 1399783 1551385 1730961 1257994 1677586 1690064 OCTANOYLCARNITINE (*) (M+H)+ 9621 13178 12361 13615 14523 14169 13528 13484 14580 OLEAMIDE (M+H)+ 129196 67084 86148 90129 116145 101930 97827 94987 79379 77681 70672 78614 93394 67739 105688 92987 60071 73051 OLEAMIDE (M+NA)+ 94963 61510 72197 90415 77769 72473 57272 49297 56763 67779 49899 62680 62386 45804 50865 OLEOYL-GLYCEROL (M+H)+ 2196 2828 4940 6233 OLEOYL-GLYCEROL (M+NA)+ 37132 35829 40281 43315 40132 33831 40893 40100 42578 32066 38553 40219 31736 40548 53389 41732 42844 43354 ORNITHINE (M+H)+ 14760 14990 14644 15336 13648 16360 14794 15729 15517 10680 11025 10973 10262 9949 13177 10761 11619 9215 PANTOTHENIC ACID (M+H)+ 3688354 5913467 3783912 3662659 3825449 3926291 3732018 3621904 3480180 7896276 22000000 21300000 16300000 21300000 24500000 19100000 8366171 PANTOTHENIC ACID (M+NA)+ 9130188 11000000 10300000 8258781 10300000 11400000 8021041 9569703 9629435 PROGESTERONE (M+NA)+ 35929 47189 48553 38252 51270 62409 35384 48421 48350 47885 74708 71438 41476 59316 75511 35665 55917 55462 PROLINE (M+H)+ 2458174 2652175 2659802 2439479 2539961 2555573 2394335 2545086 2472319 2945879 3119579 3175291 2810560 2679347 2779947 2648299 3096691 3327045 PROLINE (M+NA)+ 143507 152763 156550 151800 148109 159140 142375 164473 138483 53528 83529 65021 48664 81549 90891 52204 64835 61097 PROPIONYLCARNITINE (*) (M+H)+ 1343360 1819287 1594606 1199615 1516971 1822450 1268695 1530921 1498011 PYRIDOXINE (M+H)+ 8297408 8784616 8338501 8232514 8555940 8665766 8431498 8575831 8392819 2594244 3215933 2395861 2055857 2437792 2518900 1483968 2593235 2385230 RIBOFLAVIN (2M+NA)+ 13202 11119 11349 13627 15720 16787 10204 14104 15454 RIBOFLAVIN (M+H)+ 423290 400372 368173 404270 432142 426595 371226 402508 414908 42874 45065 33040 28302 28201 41759 28040 28654 52129 RIBOFLAVIN (M+NA)+ 264101 245635 241506 254585 277723 278476 226317 271159 268273 17789 20883 15507 12830 12942 18215 12338 14201 23305 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 7070 7793 8838 7067 10840 11668 7727 1409 S-ADENOSYLMETHIONINE (M+H)+ 29269 45906 42954 59083 50966 51333 SEBACIC ACID (M+NA)+ 9810 10407 6685 8435 7305 4128 8802 9182 11561 SEROTONIN (M+H)+ 93846 91157 73501 86077 89873 83845 67907 72843 84334 165114 234866 242844 153927 256619 288894 150677 196119 197016 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 134343 134663 144395 174386 184342 192547 217486 211690 228597 SPERMIDINE (M+H)+ 258820 417427 325664 201311 308905 291815 225820 317890 396039 STACHYOSE (M+K)+ 4595 4352 3831 3545 3942 4492 SUBERIC ACID (M+NA)+ 33987 38479 18955 37550 42194 41935 33729 39519 31040 31081 29694 24948 21071 25564 26817 49040 41405 TAURINE (M+NA)+ 9803 11225 15421 12905 19311 21296 10159 13836 10614 TAUROCHOLIC ACID (M+H)+[-H2O] 11945 11972 14975 12207 17679 16581 16124 16097 TAUROCHOLIC ACID (M+NA)+ 17003 17490 17827 16009 20019 19944 18949 20789 19965 3634 5591 4748 2342 4675 1315 3833 4482 THEOBROMINE (M+NA)+ 123567 118665 134979 104112 149036 108431 139722 110356 108630 THIAMIN M+ 501191 483475 505796 510814 523467 531340 496657 515004 518856 290374 378408 270699 269871 342441 365300 304339 315729 289027 THIAMIN M+[-C6H9NOS] 56421 43608 42152 47870 51131 54142 55651 47068 50351 17085 33750 18392 23976 29731 34779 28349 13422 13152 THYMIDINE (M+NA)+ 71129 62153 73002 77185 66042 70465 66760 60798 77041 38901 22562 18310 20223 31774 27898 24804 THYROXINE (M+H)+ 17969 18320 18503 18853 19728 20583 19308 20600 20180 9270 10853 8693 7878 9146 10854 9183 10736 10420 TRYPTOPHAN (M+H)+ 20400000 20300000 20800000 21600000 21000000 22200000 20500000 20900000 20600000 7388760 9173355 6654987 6111928 6803587 7681367 6168622 7211369 7122108 TRYPTOPHAN (M+NA)+ 325760 326381 340313 354495 343778 353966 335383 339893 339740 122443 148368 109556 102370 117336 129191 107302 120269 115215 TYROSINE (M+H)+ 15400000 16000000 15000000 15600000 15300000 16500000 15300000 15500000 15000000 11900000 13900000 10900000 10000000 10400000 11800000 10600000 11600000 11700000 TYROSINE (M+NA)+ 680099 666455 481764 250498 408947 758476 632932 738095 608536 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 13262 12771 14288 13532 11829 17308 14839 18988 20954 VALINE (M+H)+ 16400000 16900000 16500000 15800000 16800000 17400000 16400000 16500000 15700000 7036208 7533166 6336656 5811357 5431412 5937242 5405429 6218474 6778291 VALINE (M+NA)+ 165954 127858 129772 142486 143181 134703 148265 146970 136048 XANTHINE (M+H)+ 373540 402443 368721 359256 366323 395815 362148 390481 386475 195051 233996 183779 165538 168674 186732 138845 184834 XANTHOSINE (M+H)+ 40407 42624 40531 39858 40343 41656 39289 42600 40655 XANTHOSINE (M+NA)+ 13860 1645 4270 3102 9823 9514 6972 3940 2786 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)+ 166.0478 2.45 80220 16:0 LYSO PC (M+H)+ 495.3337 22.32 460602 16:0 LYSO PC (M+NA)+ 495.3396 22.32 460602 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3524 22.85 65094 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.037 4.68 101 3-METHYLXANTHINE (M+H)+ 166.0521 2.45 70639 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.0739 1.76 18189 4-HYDROXY-L-PROLINE (M+H)+ 131.0583 0.63 440015 5'-METHYLTHIOADENOSINE (M+H)+ 297.0907 4.46 439176 5'-METHYLTHIOADENOSINE (M+NA)+ 297.0906 4.43 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0781 0.78 138 5-HYDROXYINDOLEACETIC ACID (M+H)+ 191.0547 4.21 1826 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 191.0597 4.14 1826 5-OXOPROLINE (M+H)+ 129.0412 1.18 7405 ACETYLCARNITINE (M+H)+ 203.1158 0.99 18230 ADENOSINE (M+H)+ 267.0985 1.79 60961 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0626 0.98 6083 ALLANTOIN (M+NA)+ 158.0435 0.72 439714 ALPHA-LINOLENIC ACID (M+NA)+ 278.2229 22.86 5280934 ASPARTIC ACID (M+NA)+ 133.0377 0.65 5960 AZELAIC ACID (M+H)+ 188.1038 10.58 2266 AZELAIC ACID (M+H)+[-H2O] 188.1041 10.58 2266 AZELAIC ACID (M+NA)+ 188.1061 10.58 2266 BILIVERDIN (M+H)+ 582.2482 18.53 5280353 BIOTIN (M+H)+ 244.0898 6.16 11966127 BIOTIN (M+NA)+ 244.0916 6.16 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2777 23.11 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2778 23.11 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.1471 2.91 213144 CADAVERINE (M+H)+ 102.116 0.57 273 CHOLESTEROL (M+H)+[-H2O] 386.3547 24.55 5997 CHOLINE M+ 104.1064 0.71 305 CHOLINE PHOSPHATE (M+NA)+ 183.066 0.69 1014 CITRIC ACID (M+NA)+ 192.0275 1.05 311 CREATINE (M+H)+ 131.0701 0.66 586 CREATININE (M+H)+ 113.0572 0.72 588 CREATININE (M+NA)+ 113.057 0.71 588 CYTIDINE (2M+H)+ 243.0842 0.91 6175 D-GALACTOSAMINE (M+H)+[-H2O] 179.0788 0.58 3034366 D-GLUCOSAMINE (M+H)+ 179.0797 0.7 439213 DETHIOBIOTIN (M+NA)+ 214.136 8.34 445027 ERYTHRITOL (M+NA)+ 122.0597 0.71 222285 ETHANOLAMINE (M+NA)+ 61.0535 0.8 700 FOLIC ACID (M+H)+ 441.1469 5.79 6037 FOLIC ACID (M+NA)+ 441.1465 5.85 6037 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 250.0598 1.02 123938 GAMMA-LINOLENIC ACID (M+NA)+ 278.2229 22.86 5280933 GLUCOSE (2M+NA)+ 180.0622 0.69 5793 GLUCOSE (M+NA)+ 180.0617 0.7 5793 GLUTAMINE (M+NA)+ 146.0681 0.68 5961 GLUTARYLCARNITINE (*) (M+H)+ 275.1374 1.82 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1521 1.34 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1532 1.33 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2461 22.15 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2466 22.15 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.3141 20.54 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.3087 20.5 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3092 18.75 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3124 18.76 10140 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 433.3202 21.53 115245 GLYCOLITHOCHOLIC ACID (M+NA)+ 433.3226 21.53 115245 HEXANOYLCARNITINE (*) M+ 260.1862 7.03 3246939 HIPPURIC ACID (M+H)+ 179.0587 4.68 464 HIPPURIC ACID (M+NA)+ 179.0588 4.68 464 HOMOSERINE (M+NA)+ 119.057 0.69 12647 HYPOXANTHINE (M+H)+ 136.0372 1.14 790 HYPOXANTHINE (M+NA)+ 136.0366 1.13 790 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0683 1.84 800 INDOLE-3-ACETIC ACID (M+NA)+ 175.0638 8.26 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1476 2.85 168379 ISOLEUCINE (M+H)+ 131.0939 1.49 6306 ISOLEUCINE (M+NA)+ 131.0942 1.5 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1633 4.55 169235 KYNURENIC ACID (M+H)+ 189.0433 4.87 3845 KYNURENINE (M+H)+ 208.0837 2.19 161166 L-ARGININE (M+H)+ 174.1099 0.67 6322 L-ARGININE (M+NA)+ 174.111 0.66 6322 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0845 3.57 16217285 LUMICHROME (M+H)+ 242.081 10.85 5326566 LUMICHROME (M+NA)+ 242.0817 10.84 5326566 LYSINE (M+H)+ 146.1054 0.58 5962 LYSINE (M+NA)+ 146.1048 0.6 5962 MANNITOL (M+NA)+ 182.0761 0.72 6251 METHIONINE (M+H)+ 149.0494 1.02 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0765 0.77 94214 N-ACETYL-ASPARTIC ACID (M+H)+ 175.0477 1.01 65065 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0478 1.01 65065 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1005 7.83 439917 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1016 7.83 439917 N-ACETYL-DL-METHIONINE (M+NA)+ 191.0598 4.06 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0529 0.86 65249 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0899 7.53 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0903 7.53 74839 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1044 0.73 444885 N-ACETYLNEURAMINIC ACID (M+NA)+ 309.1059 0.71 444885 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0998 7.75 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.0994 7.75 13017 NAD (M+2H)+2 663.11 1.05 5893 NAD (M+H)+ 663.1097 1.04 5893 NAD (M+NA)+ 663.1085 1.04 5893 NICOTINAMIDE (M+H)+ 122.0463 1.15 936 OCTANOYLCARNITINE (*) (M+H)+ 287.2095 11.76 123701 OLEAMIDE (M+H)+ 281.2715 22.63 5283387 OLEAMIDE (M+NA)+ 281.2712 22.63 5283387 OLEOYL-GLYCEROL (M+H)+ 356.2918 22.66 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2965 22.71 5319879 ORNITHINE (M+H)+ 132.0893 0.58 6262 PANTOTHENIC ACID (M+H)+ 219.1111 3.17 6613 PANTOTHENIC ACID (M+NA)+ 219.1113 3.17 6613 PROGESTERONE (M+NA)+ 314.2281 19.54 5994 PROLINE (M+H)+ 115.0611 0.73 145742 PROLINE (M+NA)+ 115.0617 0.72 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1314 1.66 107738 PYRIDOXINE (M+H)+ 169.0721 1.13 1054 RIBOFLAVIN (2M+NA)+ 376.1373 7.58 493570 RIBOFLAVIN (M+H)+ 376.1392 7.58 493570 RIBOFLAVIN (M+NA)+ 376.1391 7.58 493570 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1238 1.53 439155 S-ADENOSYLMETHIONINE (M+H)+ 398.1394 0.71 34755 SEBACIC ACID (M+NA)+ 202.1225 12.82 5192 SEROTONIN (M+H)+ 176.0949 1.84 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1009 0.71 439285 SPERMIDINE (M+H)+ 145.158 0.54 1102 STACHYOSE (M+K)+ 666.2226 0.71 439531 SUBERIC ACID (M+NA)+ 174.0904 8.08 10457 TAURINE (M+NA)+ 125.0135 0.66 1123 TAUROCHOLIC ACID (M+H)+[-H2O] 515.2934 18.11 6675 TAUROCHOLIC ACID (M+NA)+ 515.2894 18.09 6675 THEOBROMINE (M+NA)+ 180.0637 3.39 5429 THIAMIN M+ 265.1107 0.73 1130 THIAMIN M+[-C6H9NOS] 265.1104 0.73 1130 THYMIDINE (M+NA)+ 242.0911 2.62 5789 THYROXINE (M+H)+ 776.6869 16.2 5819 TRYPTOPHAN (M+H)+ 204.088 3.57 6305 TRYPTOPHAN (M+NA)+ 204.0885 3.54 6305 TYROSINE (M+H)+ 181.0722 1.33 6057 TYROSINE (M+NA)+ 181.0713 1.34 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.0825 0.85 23724461 VALINE (M+H)+ 117.0788 0.91 6287 VALINE (M+NA)+ 117.0769 0.75 6287 XANTHINE (M+H)+ 152.0322 1.27 1188 XANTHOSINE (M+H)+ 284.0765 2.28 64959 XANTHOSINE (M+NA)+ 284.0776 2.28 64959 METABOLITES_END #END