#METABOLOMICS WORKBENCH araskind_20170619_130333 DATATRACK_ID:1012 STUDY_ID:ST000713 ANALYSIS_ID:AN001114 PROJECT_ID:PR000510 VERSION 1 CREATED_ON July 2, 2017, 12:51 pm #PROJECT PR:PROJECT_TITLE Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic PR:PROJECT_TITLE Mucinous Neoplasm PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Identify novel cystic fluid biomarkers to guide clinical management of patients PR:PROJECT_SUMMARY with intraductal pancreatic mucinous neoplasm (IPMN) by metabolic profiling of PR:PROJECT_SUMMARY the cyst fluid. PR:INSTITUTE University of Michigan PR:DEPARTMENT Pathology PR:LABORATORY Shi Lab PR:LAST_NAME Shi PR:FIRST_NAME Jiaqi PR:ADDRESS Ann Arbor, MI PR:EMAIL jiaqis@umich.edu PR:PHONE 734-647-3967 #STUDY ST:STUDY_TITLE Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic ST:STUDY_TITLE Mucinous Neoplasm ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The pancreatic cyst fluids were collected using a syringe aspiration of the cyst ST:STUDY_SUMMARY fluid immediately after surgical resection of the lesion. The cyst fluid were ST:STUDY_SUMMARY then aliquoted and stored in -80C freezer until ready to use. We plan on ST:STUDY_SUMMARY performing untargeted metabolomics analysis on these pancreatic cyst fluid to ST:STUDY_SUMMARY find potential biomarkers that correlate with histopathological assessment and ST:STUDY_SUMMARY clinical behavior of these cystic lesions and thus to guide clinical management ST:STUDY_SUMMARY of patients. 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 18 ST:TOTAL_SUBJECTS 12 #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 SU0014769 S00022438 level of dysplasia:LGD | malignant transformation:No diagnosis=MCN; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014770 S00022439 level of dysplasia:LGD | malignant transformation:No diagnosis=MCN; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014771 S00022440 level of dysplasia:N/A | malignant transformation:No diagnosis=SPT; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014772 S00022441 level of dysplasia:LGD | malignant transformation:No diagnosis=Benign retention cyst - low grade PanIN; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014773 S00022442 level of dysplasia:LGD | malignant transformation:No diagnosis=IPMN; subtypes=gastric type SUBJECT_SAMPLE_FACTORS SU0014774 S00022443 level of dysplasia:LGD | malignant transformation:No diagnosis=MCN; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014775 S00022444 level of dysplasia:LGD | malignant transformation:No diagnosis=MCN; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014776 S00022445 level of dysplasia:N/A | malignant transformation:No diagnosis=macrocystic SCA; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014777 S00022446 level of dysplasia:N/A | malignant transformation:No diagnosis=macrocystic SCA; subtypes=N/A SUBJECT_SAMPLE_FACTORS SU0014778 S00022447 level of dysplasia:HGD & PDA | malignant transformation:yes diagnosis=Psueocyst and PDA arising in IAPN; subtypes=intestinal and gastric-PB SUBJECT_SAMPLE_FACTORS SU0014779 S00022448 level of dysplasia:HGD | malignant transformation:No diagnosis=IPMN; subtypes=PB type SUBJECT_SAMPLE_FACTORS SU0014780 S00022449 level of dysplasia:HGD & PDA | malignant transformation:Yes diagnosis=PDA arising in IPMN, MCN; subtypes=intestinal and PB type #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 MS:INSTRUMENT_NAME Agilent 6530 QTOF 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 AN:ACQUISITION_PARAMETERS_FILE RP Pos Untargeted_2016_Agilent_6_2mm AN:PROCESSING_PARAMETERS_FILE - #MS MS:MS_COMMENTS - MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_NAME 6530 Q-TOF LC/MS (Agilent) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00022438 S00022439 S00022440 S00022441 S00022442 S00022443 S00022444 S00022445 S00022446 S00022447 S00022448 S00022449 Factors level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:LGD | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:N/A | malignant transformation:No level of dysplasia:HGD & PDA | malignant transformation:yes level of dysplasia:HGD | malignant transformation:No level of dysplasia:HGD & PDA | malignant transformation:Yes 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 88304 105347 16686 108910 140532 104287 36522 34732 1-METHYLADENOSINE (M+H)+ 24550 12398 42075 6329 6281 8284 23130 21318 13216 11356 1-METHYLXANTHINE (M+H)+ 5496309 3892676 5451707 3798417 6778938 3788562 2194184 1360949 1501732 16:0 LYSO PC (M+H)+ 11050 16:0 LYSO PC (M+NA)+ 809794 479486 68680 432475 134610 8189 142543 56767 16:0-18:0 PC (M+H)+ 403507 841671 201035 266719 50212 38280 7094 16:0-18:0 PC (M+NA)+ 145184 13242 87577 87440 28555 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 4166 46747 2014 18:0 LYSO-PE (M+H)+ 965759 240890 38553 244001 32533 14570 36273 210491 2-DEOXY-D-GLUCOSE (M+NA)+ 58240 40513 114064 34484 10409 58259 55805 43377 26572 53857 20:0 LYSO PC (M+NA)+ 1255 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 565643 38389 295522 43773 37010 44887 276162 76801 47362 36550 98358 46947 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 54860 26674 46358 22178 6680 30019 56488 52917 15134 3-AMINOISOBUTYRIC ACID (M+H)+ 14458 13684 20500 12426 19503 14242 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 6584 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 86189 156914 399598 34440 13578 130227 132280 89743 159469 205155 101509 3-METHYLADIPIC ACID (M+NA)+ 16596 7372 5831 8488 16332 15318 3-METHYLXANTHINE (M+H)+ 50000000 36900000 49900000 36000000 61578968 35400000 21500000 14100000 14300000 4-ACETAMINOPHEN SULFATE (M+H)+ 4229 107794 92588 114390 4-GUANIDINOBUTANOIC ACID (M+H)+ 92939 9704 33428 45047 166865 201208 134334 53673 158979 4-HYDROXY-L-PROLINE (M+H)+ 155615 200647 41303 12819 62198 35788 91196 50287 119394 61708 28695 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 10349 1390 5'-METHYLTHIOADENOSINE (M+H)+ 103199 29504 28302 6915 18372 12825 23429 6785 36285 24381 177852 5-AMINOPENTANOIC ACID (M+H)+ 4783831 110855 5844589 132611 49633 1085811 4503560 4782296 1843769 2139556 1327506 827308 5-HYDROXYINDOLEACETIC ACID (M+H)+ 3248 5-HYDROXYTRYPTOPHAN (M+H)+ 49235 17392 90013 17136 109079 50972 38924 5-OXOPROLINE (M+H)+ 824132 80994 1456022 601119 80866 870113 650255 3386967 5664200 165368 1033694 98302 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 13170 199528 1017223 5252967 2042667 10800000 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 258163 1316695 3478181 1506590 6572214 ACETYLCARNITINE (M+H)+ 236757 363698 2804141 4386750 183640 ADENOSINE (M+H)+ 404826 498722 47539 566402 50641 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 4750 471518 1049 1219 67578 8422 ADIPIC ACID (M+NA)+ 42748 35499 6929 15637 14541 641433 148638 6610 77663 56596 ALPHA-LINOLENIC ACID (M+NA)+ 11463 23894 23471 25034 34045 17806 11396 24386 26206 46936 13380 28451 ALPHA-TOCOPHEROL (M+H)+ 817637 209718 10893 444528 25680 22609 5355 4666 ASPARAGINE (M+H)+ 35492 30663 35535 4638 22858 15274 29524 33916 11229 12923 22127 AZELAIC ACID (M+H)+[-H2O] 29485 17753 11895 23203 15606 15405 43595 26187 7273 38176 29370 AZELAIC ACID (M+NA)+ 63740 44826 28090 53380 33402 36864 113494 58870 21737 79034 64793 BILIVERDIN (M+H)+ 955658 1318 2436622 37175 21093 34571 101371 1256357 7889 10910 389004 1528 BILIVERDIN (M+NA)+ 51092 133066 1141 6029 81104 21493 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 87098 129439 112234 104198 133131 132682 113719 127306 98866 146991 99243 172002 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 88639 120284 132404 97614 118843 113973 106345 122372 90952 129790 85454 148705 CAFFEINE (M+H)+ 1137639 189858 4829985 1619725 56318 122782 1003599 117824 240727 1498193 1500282 3822711 CARNITINE (M+H)+ 78708 56167 21526 2741 132923 11201 9693 32176 29265 36276 682768 8603 CARNOSINE (M+H)+ 12951 5990 2222 8632 7707 7101 15325 4917 22181 CHOLESTEROL (M+H)+[-H2O] 298012 219137 143584 13482 36562 833443 789291 10153 124007 495236 92920 CHOLESTEROL HYDROGEN SULFATE M+H 3822 8489 4604 CHOLIC ACID (2M+H)+ 192845 CHOLIC ACID (2M+H)+[-H2O] 10289 CHOLIC ACID (2M+NA)+ 349530 CHOLIC ACID (M+NA)+ 4276 8472 879032 CHOLINE M+ 523545 2615744 1027542 168142 503788 48244 589766 549255 398603 456357 117953 624885 CHOLINE PHOSPHATE (M+H)+ 14733 18099 4538 23064 45088 51523 12065 10163 13972 CITRIC ACID (M+NA)+ 156971 67679 175560 830245 13298 228477 92367 93261 540847 412868 300793 226985 CORTICOSTERONE (M+H)+ 1596 3092 4376 18054 6394 4861 1321 CORTICOSTERONE (M+NA)+ 7913 1628 6385 2824 7093 4116 5988 29388 10098 7627 11097 CORTISOL (M+H)+ 35955 38620 59662 20740 40161 11700 64663 136274 17983 59747 10508 50928 CORTISOL (M+NA)+ 76287 74992 108195 43383 95624 26735 126625 240460 30368 138246 24508 113918 CORTISONE (M+H)+ 12153 23083 7946 11663 9722 9573 9300 11164 7429 8692 25757 2298 CREATINE (M+H)+ 37708 390377 307451 37085 118940 97533 162253 CYSTATHIONINE (M+H)+ 5039 9588 21387 10219 9973 13773 3179 CYSTATHIONINE (M+H)+[-H2O] 13652 4962 9482 2691 2053 6799 35320 16927 9243 CYSTATHIONINE (M+NA)+ 1119 3950 18733 10749 7193 CYTIDINE (2M+H)+ 7807 DECANOIC ACID (2M+NA)+ 5662 17973 14946 16658 5846 70300 DEHYDROEPIANDROSTERONE (M+H)+ 10694 DEOXYCHOLIC ACID (2M+NA)+ 2174 15045 DEOXYCHOLIC ACID (M+NA)+ 23452 39122 28494 4782 213229 DEOXYURIDINE (M+NA)+ 2725 11354 DESMOSTEROL (M+H)+[-H2O] 19621 181455 7648 6523 3149 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 33394 28754 4389 1882 5359 DIPALMITOYL-GLYCEROL (M+NA)+ 230494 5702 78998 6125 20030 9894 39532 40020 6168 62043 92160 34023 DODECENOYLCARNITINE (*) II M+ 40982 82418 17222 37103 47075 21184 13024 1957 64749 EICOSANOYLCARNITINE (*) (M+H)+ 178200 100631 EICOSENOYLCARNITINE (*) (M+H)+ 285027 139316 1969 8945 1287 32904 3093 ELAIDIC ACID (M+H)+ 11923 18129 9922 18169 13013 16636 14722 21837 8156 52468 EPINEPHRINE (M+H)+ 37589 79762 42938 24014 3781 60441 79603 255775 97289 2090 11448 ETHYLMALONIC ACID (M+NA)+ 128980 352333 13745 74044 23961 1796 14310 FLUCYTOSINE (M+H)+ 17368 31073 14671 6973 11184 21110 65073 297394 16814 18823 10474 GLUCOSE (2M+NA)+ 13909 38851 138499 39845 42639 28713 4432 GLUCOSE (M+NA)+ 21666 82058 356100 41059 40417 36226 375761 2097369 887540 863377 219969 110767 GLUTAMINE (M+NA)+ 8113 24691 43679 GLUTARYLCARNITINE (*) (M+H)+ 38724 440285 4101 96793 359437 921412 305810 80070 474792 158399 GLUTATHIONE OXIDIZED (M+H)+ 29340 2840 GLUTATHIONE OXIDIZED (M+H2)+2 105985 GLYCEROL MYRISTATE (M+H)+[-H2O] 5977 3315 2634 1441 12542 GLYCEROL MYRISTATE (M+NA)+ 46023 5769 27265 8274 4420 10640 9651 8248 4577 5564 8506 188066 GLYCOCHOLIC ACID (2M+H)+ 6181 62181 GLYCOCHOLIC ACID (2M+NA)+ 10293 158140 GLYCOCHOLIC ACID (M+H)+ 35787 17802 345588 54113 9134 29394 47603 1231993 30675 6056 93817 9185 GLYCOCHOLIC ACID (M+H)+[-H2O] 18322 9912 175738 27045 4812 16910 21586 635575 15134 43620 4994 GLYCOCHOLIC ACID (M+NA)+ 208178 19995 30530 907847 15451 48799 GUANOSINE (M+H)+ 143973 2438 51518 14511 98848 2192 123730 37479 329859 HEXANOYLCARNITINE (*) M+ 127296 2220 157195 116582 3725 145559 80141 18666 14075 17372 224656 143682 HIPPURIC ACID (M+H)+ 191117 339798 888235 1689 26471 376384 283763 188735 329828 436272 208929 HIPPURIC ACID (M+NA)+ 226961 4409 375778 915953 71005 389497 339240 480856 216424 HYPOXANTHINE (M+H)+ 1210978 251454 3657415 786382 715073 1315733 2057155 1779758 1882690 6641879 HYPOXANTHINE (M+NA)+ 174028 258088 423028 595456 361592 261350 453449 50234 352185 378007 863450 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 2902 98709 INDOLE-3-ACETIC ACID (M+H)+ 72038 25405 89683 53134 7779 16699 122312 77306 101900 42353 95839 16422 INDOLE-3-ACETIC ACID (M+NA)+ 40157 13094 51150 25456 5878 10495 63368 42365 53147 23040 50347 10242 ISO-BUTYRYLCARNITINE (*) (M+H)+ 458589 576823 594065 27232 463139 272482 107307 281401 1886380 667019 ISOLEUCINE (M+H)+ 74000000 64000000 75200000 454375 5606347 11500000 75600000 88729840 76000000 57000000 35300000 19500000 ISOLEUCINE (M+NA)+ 698250 651181 597107 4238 580489 652834 636207 559445 279239 261836 ISOVALERYLCARNITINE (*) (M+H)+ 221835 432835 1432322 53355 276592 234221 210327 207698 247507 KYNURENIC ACID (M+H)+ 9180 5140 21081 12278 9398 39824 KYNURENINE (M+H)+ 530233 36955 1010717 9464 34887 727568 820619 163192 234147 155575 157715 L-ARGININE (M+H)+ 73559 31361 5084 23025 42745 44458 49214 47670 16851 12199 L-ARGININE (M+NA)+ 102986 30371 20146 4700 14224 4596 109597 103097 104712 98512 10057 11015 L-HISTIDINE (M+NA)+ 12236 12958 8397 19597 8781 6075 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 5418999 5596913 5157575 6790892 6114627 6509369 5393273 5143762 5922678 6472884 5927328 6427947 LANOSTEROL (M+NA)+ 2007 34791 11308 LUMICHROME (M+NA)+ 2251 LYSINE (M+H)+ 184429 62221 102636 1380 3591 15054 114509 136321 57074 58624 53979 27596 LYSINE (M+NA)+ 51588 39927 27105 4465 32972 35492 15764 17991 17992 7018 METHIONINE (M+H)+ 4880084 1248417 5512388 26148 91228 319237 5001075 6643353 3776371 2400877 1073090 1519765 METHYL BETA-D-GALACTOSIDE (M+NA)+ 1214 4694 15262 2140 METHYL INDOLE-3-ACETATE (M+H)+ 5024 6104 2412 7371 6973 2926 METHYL INDOLE-3-ACETATE (M+NA)+ 6658 6438 3124 12251 1630 1395 9944 8786 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 16792 2751 N-ACETYL-D-TRYPTOPHAN (M+H)+ 2065 8983 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 4454 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 1778 N-ACETYL-DL-SERINE (M+H)+ 25478 30477 5471 1706 2666 14300 133558 11965 N-ACETYL-DL-SERINE (M+H)+[-H2O] 985108 3513 1473798 636383 64085 550960 3017401 4070755 202997 61511 N-ACETYL-L-LEUCINE (M+H)+ 6045 5242 4645 3637 2810 1954 N-ACETYL-L-LEUCINE (M+NA)+ 4151 9744 8542 4908 5284 N-ACETYL-L-PHENYLALANINE (M+H)+ 5090 N-ACETYL-L-PHENYLALANINE (M+NA)+ 1656 4008 1067 3371 N-ACETYLNEURAMINIC ACID (M+NA)+ 11929 11669 37627 31826 29050 7246 4636 NAPROXEN (M+H)+ 6014641 2524788 574257 4961 NAPROXEN (M+NA)+ 2763252 1229966 323279 NICOTINAMIDE (M+H)+ 558592 978359 365100 419981 878179 NICOTINIC ACID (M+H)+ 11108 NONANOIC ACID (M+NA)+ 3462 1733 1815 1403 1626 3419 OCTANOYLCARNITINE (*) (M+H)+ 207116 1698 226457 173384 6924 252705 225690 44039 15723 18823 393216 158773 OCTENOYLCARNITINE (*) M+ 715586 2964 748363 3626 463677 99464 41103 44583 37933 702965 312830 OLEAMIDE (M+H)+ 8868 16526 16700 15550 15103 15416 9894 15432 13255 13346 OLEIC ACID (M+H)+ 5922 14409 7849 13627 18175 12956 3692 9100 19704 9480 11121 4669 OLEIC ACID (M+NA)+ 3747 8280 OLEOYL-GLYCEROL (M+H)+ 48019 25836 12417 4411 7826 128486 OLEOYL-GLYCEROL (M+H)+[-H2O] 96413 OLEOYL-GLYCEROL (M+NA)+ 933425 1309792 12959 18405 401609 120439 272035 72289 10500000 OMEPRAZOLE (M+H)+ 6189 9956 61709 31030 OMEPRAZOLE SULFONE (M+H)+ 16238 6691 80385 263881 32688 ORNITHINE (M+H)+ 22331 4492 54438 4884 6399 32182 60330 26352 31682 30294 9089 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 2011 58335 70984 645601 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 5070 2613 27002 62679 256787 406957 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 51443 12323 80221 471397 807165 2022025 PANTOTHENIC ACID (M+H)+ 48626 61212 24780 34819 25002 24919 62507 124361 18798 98858 46941 PANTOTHENIC ACID (M+NA)+ 44385 65337 21208 19446 16332 17445 61122 254588 11972 83871 31160 PHENYLALANINE (M+H)+ 795480 526327 1007205 206852 1820652 477309 974259 649916 350857 395696 450672 PROGESTERONE (M+H)+ 3655 16265 PROLINE (M+H)+ 6735 14531 13911 12660 21471 9101 6056 6473 299692 PROPIONYLCARNITINE (*) (M+H)+ 355053 837315 61980 1325889 96125 24737 7911 1876855 376211 PROSTAGLANDIN E2 (M+H)+ 139337 50087 5938 144206 7095 48909 15027 RAFFINOSE (M+NA)+ 33430 9200 9096 1401 5063 6755 67048 3182 3083 2949 4043 RIBOFLAVIN (M+H)+ 2227 7645 4138 6822 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 2082 38941 13344 4978 6930 29531 17626 9042 28481 SEBACIC ACID (M+H)+[-H2O] 12418 SEBACIC ACID (M+NA)+ 14065 8796 4468 4057 4137 8368 13983 5582 25530 3592 SEROTONIN (M+H)+ 170568 669027 SEROTONIN (M+NA)+ 15328 46021 115841 SPERMIDINE (M+H)+ 59595 12173 4289 55993 12841 22070 41659 15522 1501014 SUBERIC ACID (M+H)+[-H2O] 5016 5209 3669 4011 6528 14520 6784 2578 16876 11813 SUBERIC ACID (M+NA)+ 26057 13250 14738 13788 13085 15405 42382 20671 10162 44051 25869 SUCROSE (M+NA)+ 69137 6991 18075 12968 43361 7424 33598 17840 TAUROCHOLIC ACID (M+H)+[-H2O] 31450 4649 110173 TAUROCHOLIC ACID (M+NA)+ 43891 8660 147471 TETRADECENOYLCARNITINE (*) M+ 37500 18154 THEOBROMINE (M+H)+ 386063 946248 1375815 1057722 57718 477004 178146 1242592 336212 392235 304977 1156472 THEOBROMINE (M+NA)+ 11219 9587 7119 26160 13670 94394 56469 13156 THEOPHYLLINE (M+H)+ 151697 402631 266523 53841 207317 264297 THEOPHYLLINE (M+NA)+ 43595 101239 86515 11499 23099 92676 55438 105076 THROMBOXANE B2 (M+NA)+ 3802 2168 11275 1270 1027 2377 THYMIDINE (M+H)+ 2931 THYMIDINE (M+NA)+ 1243 74556 THYROXINE (M+H)+ 24154 23051 6560 1943 8724 37025 22529 3812 5342 24779 TRYPTOPHAN (M+H)+ 22300000 21100000 21400000 22800000 28282924 15900000 11100000 9883585 9292182 TRYPTOPHAN (M+NA)+ 592871 536777 721793 566625 805316 443544 311989 265945 377263 TYROSINE (M+H)+ 12900000 8722895 10500000 102294 578800 872892 10700000 15041178 7688619 3539309 4605757 2906025 TYROSINE (M+NA)+ 375121 537547 163110 12634 153095 133436 403303 67502 206438 58726 URIC ACID (M+H)+ 2886243 115347 3456717 5468583 427383 1488037 2245892 1470191 2312363 2704709 2572103 2423271 URIDINE (M+H)+ 9820 14498 12036 97674 252147 URIDINE (M+NA)+ 15400 13100 81400 26540 65700 33200 25970 54030 33211 196102 UROCANIC ACID (M+H)+ 16354 VALINE (M+H)+ 9521832 3419250 9759779 140186 219513 1085811 10100000 12763212 9913704 6538902 3820829 2802675 VALINE (M+NA)+ 158971 109399 157963 2064 184719 287454 186865 134985 84344 57182 XANTHOSINE (M+H)+ 5003 18198 4442 2957 9458 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-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 101.0455 1.011 535 1-METHYLADENOSINE (M+H)+ 281.1129 2.983 27476 1-METHYLXANTHINE (M+H)+ 166.0484 2.46 80220 16:0 LYSO PC (M+H)+ 495.3334 22.337 460602 16:0 LYSO PC (M+NA)+ 495.3332 22.336 460602 16:0-18:0 PC (M+H)+ 761.5817 25.437 18631368 16:0-18:0 PC (M+NA)+ 761.5899 25.434 18631368 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 330.2211 17.648 6238 18:0 LYSO-PE (M+H)+ 481.3192 22.706 9547068 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0662 0.794 439268 20:0 LYSO PC (M+NA)+ 551.3893 22.919 24779473 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.349 22.833 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 182.0574 3.757 440177 3-AMINOISOBUTYRIC ACID (M+H)+ 103.0624 1.766 64956 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0373 0.902 439774 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0371 4.693 101 3-METHYLADIPIC ACID (M+NA)+ 160.0738 5.536 12292 3-METHYLXANTHINE (M+H)+ 166.0528 2.46 70639 4-ACETAMINOPHEN SULFATE (M+H)+ 231.0198 2.302 83939 4-GUANIDINOBUTANOIC ACID (M+H)+ 145.0908 0.729 500 4-HYDROXY-L-PROLINE (M+H)+ 131.0565 0.764 440015 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0482 4.904 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0903 4.465 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0766 0.829 138 5-HYDROXYINDOLEACETIC ACID (M+H)+ 191.0631 4.253 1826 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0835 1.768 439280 5-OXOPROLINE (M+H)+ 129.0428 1.185 7405 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0637 3.053 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.0638 3.05 1983 ACETYLCARNITINE (M+H)+ 203.1125 0.99 18230 ADENOSINE (M+H)+ 267.0941 1.797 60961 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0632 0.994 6083 ADIPIC ACID (M+NA)+ 146.058 3.441 196 ALPHA-LINOLENIC ACID (M+NA)+ 278.2221 22.864 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.3772 24.443 14985 ASPARAGINE (M+H)+ 132.0542 0.719 6267 AZELAIC ACID (M+H)+[-H2O] 188.105 10.604 2266 AZELAIC ACID (M+NA)+ 188.1054 10.6 2266 BILIVERDIN (M+H)+ 582.2473 18.536 5280353 BILIVERDIN (M+NA)+ 582.248 18.533 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2784 23.127 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2777 23.115 8343 CAFFEINE (M+H)+ 194.0814 5.868 2519 CARNITINE (M+H)+ 161.1012 0.706 10917 CARNOSINE (M+H)+ 226.1021 0.753 439224 CHOLESTEROL (M+H)+[-H2O] 386.3553 24.542 5997 CHOLESTEROL HYDROGEN SULFATE M+H 466.3119 23.829 65076 CHOLIC ACID (2M+H)+ 408.2889 20.236 221493 CHOLIC ACID (2M+H)+[-H2O] 408.2854 20.231 221493 CHOLIC ACID (2M+NA)+ 408.2893 20.236 221493 CHOLIC ACID (M+NA)+ 408.288 20.239 221493 CHOLINE M+ 104.1073 0.678 305 CHOLINE PHOSPHATE (M+H)+ 183.0663 0.705 1014 CITRIC ACID (M+NA)+ 192.0261 1.045 311 CORTICOSTERONE (M+H)+ 346.2133 15.313 5753 CORTICOSTERONE (M+NA)+ 346.2125 15.306 5753 CORTISOL (M+H)+ 362.2095 13.697 5754 CORTISOL (M+NA)+ 362.2112 13.695 5754 CORTISONE (M+H)+ 360.1929 13.281 222786 CREATINE (M+H)+ 131.0686 0.79 586 CYSTATHIONINE (M+H)+ 222.0668 0.711 439258 CYSTATHIONINE (M+H)+[-H2O] 222.0618 0.682 439258 CYSTATHIONINE (M+NA)+ 222.0648 0.703 439258 CYTIDINE (2M+H)+ 243.0813 0.894 6175 DECANOIC ACID (2M+NA)+ 172.1465 22.784 2969 DEHYDROEPIANDROSTERONE (M+H)+ 288.2064 17.23 5881 DEOXYCHOLIC ACID (2M+NA)+ 392.2867 21.664 222528 DEOXYCHOLIC ACID (M+NA)+ 392.2936 21.67 222528 DEOXYURIDINE (M+NA)+ 228.0755 1.659 13712 DESMOSTEROL (M+H)+[-H2O] 384.3408 24.172 439577 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5041 25.95 644078 DIPALMITOYL-GLYCEROL (M+NA)+ 568.5061 25.958 644078 DODECENOYLCARNITINE (*) II M+ 342.2648 16.817 53481671 EICOSANOYLCARNITINE (*) (M+H)+ 455.3917 22.195 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.38 21.996 71464507 ELAIDIC ACID (M+H)+ 282.2563 22.932 637517 EPINEPHRINE (M+H)+ 183.0871 0.677 5816 ETHYLMALONIC ACID (M+NA)+ 132.0434 2.885 11756 FLUCYTOSINE (M+H)+ 129.0331 0.8 3366 GLUCOSE (2M+NA)+ 180.0642 0.674 5793 GLUCOSE (M+NA)+ 180.0636 0.676 5793 GLUTAMINE (M+NA)+ 146.0681 0.676 5961 GLUTARYLCARNITINE (*) (M+H)+ 275.1366 1.86 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1481 1.347 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1546 1.347 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.249 22.104 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2454 22.15 79050 GLYCOCHOLIC ACID (2M+H)+ 465.3123 18.76 10140 GLYCOCHOLIC ACID (2M+NA)+ 465.3106 18.761 10140 GLYCOCHOLIC ACID (M+H)+ 465.3095 18.76 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3101 18.764 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3095 18.762 10140 GUANOSINE (M+H)+ 283.0917 1.836 6802 HEXANOYLCARNITINE (*) M+ 260.1867 7.032 3246939 HIPPURIC ACID (M+H)+ 179.0589 4.694 464 HIPPURIC ACID (M+NA)+ 179.0587 4.693 464 HYPOXANTHINE (M+H)+ 136.0388 1.136 790 HYPOXANTHINE (M+NA)+ 136.0377 1.133 790 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 236.1056 12.845 10444113 INDOLE-3-ACETIC ACID (M+H)+ 175.0641 8.272 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.0636 8.273 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1469 2.807 168379 ISOLEUCINE (M+H)+ 131.0939 1.546 6306 ISOLEUCINE (M+NA)+ 131.0937 1.523 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1631 4.541 169235 KYNURENIC ACID (M+H)+ 189.0436 4.875 3845 KYNURENINE (M+H)+ 208.0846 2.194 161166 L-ARGININE (M+H)+ 174.1119 0.663 6322 L-ARGININE (M+NA)+ 174.1126 0.653 6322 L-HISTIDINE (M+NA)+ 155.072 0.671 6274 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0844 3.578 16217285 LANOSTEROL (M+NA)+ 426.3968 23.78 246983 LUMICHROME (M+NA)+ 242.0866 10.858 5326566 LYSINE (M+H)+ 146.1056 0.571 5962 LYSINE (M+NA)+ 146.105 0.589 5962 METHIONINE (M+H)+ 149.0503 1.023 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0785 0.903 94214 METHYL INDOLE-3-ACETATE (M+H)+ 189.0783 11.53 74706 METHYL INDOLE-3-ACETATE (M+NA)+ 189.0794 11.533 74706 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 221.0867 0.752 446101 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.0987 7.872 439917 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1014 7.863 439917 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0584 3.974 448580 N-ACETYL-DL-SERINE (M+H)+ 147.0526 0.868 65249 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0527 0.892 65249 N-ACETYL-L-LEUCINE (M+H)+ 173.1052 6.993 75619 N-ACETYL-L-LEUCINE (M+NA)+ 173.1058 6.994 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0921 7.59 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0906 7.545 74839 N-ACETYLNEURAMINIC ACID (M+NA)+ 309.1036 0.849 444885 NAPROXEN (M+H)+ 230.0941 15.641 156391 NAPROXEN (M+NA)+ 230.0944 15.643 156391 NICOTINAMIDE (M+H)+ 122.0486 1.136 936 NICOTINIC ACID (M+H)+ 123.0297 0.952 938 NONANOIC ACID (M+NA)+ 158.1314 13.031 8158 OCTANOYLCARNITINE (*) (M+H)+ 287.2104 11.759 123701 OCTENOYLCARNITINE (*) M+ 286.2024 9.574 71464472 OLEAMIDE (M+H)+ 281.2701 22.634 5283387 OLEIC ACID (M+H)+ 282.2562 22.543 445639 OLEIC ACID (M+NA)+ 282.258 22.569 445639 OLEOYL-GLYCEROL (M+H)+ 356.2926 22.717 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2928 22.718 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2933 22.723 5319879 OMEPRAZOLE (M+H)+ 345.115 11.046 4594 OMEPRAZOLE SULFONE (M+H)+ 361.1105 12.216 145900 ORNITHINE (M+H)+ 132.0891 0.572 6262 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 327.0967 2.254 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.0963 2.25 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 327.0957 2.256 83944 PANTOTHENIC ACID (M+H)+ 219.111 3.182 6613 PANTOTHENIC ACID (M+NA)+ 219.1111 3.186 6613 PHENYLALANINE (M+H)+ 165.0779 2.574 6140 PROGESTERONE (M+H)+ 314.2253 19.574 5994 PROLINE (M+H)+ 115.0633 0.62 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1308 1.67 107738 PROSTAGLANDIN E2 (M+H)+ 352.2229 16.664 5280360 RAFFINOSE (M+NA)+ 504.1602 0.734 439242 RIBOFLAVIN (M+H)+ 376.1422 7.577 493570 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1262 1.544 439155 SEBACIC ACID (M+H)+[-H2O] 202.1207 12.84 5192 SEBACIC ACID (M+NA)+ 202.1222 12.842 5192 SEROTONIN (M+H)+ 176.0954 1.665 5202 SEROTONIN (M+NA)+ 176.0964 1.637 5202 SPERMIDINE (M+H)+ 145.1576 0.55 1102 SUBERIC ACID (M+H)+[-H2O] 174.0877 8.104 10457 SUBERIC ACID (M+NA)+ 174.0895 8.102 10457 SUCROSE (M+NA)+ 342.1128 0.777 5988 TAUROCHOLIC ACID (M+H)+[-H2O] 515.2921 18.108 6675 TAUROCHOLIC ACID (M+NA)+ 515.2924 18.133 6675 TETRADECENOYLCARNITINE (*) M+ 370.2919 18.832 22833575 THEOBROMINE (M+H)+ 180.0647 3.461 5429 THEOBROMINE (M+NA)+ 180.0631 3.419 5429 THEOPHYLLINE (M+H)+ 180.0648 4.401 2153 THEOPHYLLINE (M+NA)+ 180.0648 4.395 2153 THROMBOXANE B2 (M+NA)+ 370.2312 16.876 5283137 THYMIDINE (M+H)+ 242.0853 2.626 5789 THYMIDINE (M+NA)+ 242.0881 2.722 5789 THYROXINE (M+H)+ 776.6877 16.202 5819 TRYPTOPHAN (M+H)+ 204.086 3.576 6305 TRYPTOPHAN (M+NA)+ 204.0865 3.549 6305 TYROSINE (M+H)+ 181.0741 1.349 6057 TYROSINE (M+NA)+ 181.072 1.351 6057 URIC ACID (M+H)+ 168.0283 1.062 1175 URIDINE (M+H)+ 244.0699 1.357 6029 URIDINE (M+NA)+ 244.0696 1.355 6029 UROCANIC ACID (M+H)+ 138.0412 0.991 736715 VALINE (M+H)+ 117.0792 0.924 6287 VALINE (M+NA)+ 117.077 0.895 6287 XANTHOSINE (M+H)+ 284.0735 2.291 64959 METABOLITES_END #END