#METABOLOMICS WORKBENCH araskind_20170619_130333 DATATRACK_ID:1012 STUDY_ID:ST000713 ANALYSIS_ID:AN001113 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 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 AN:ACQUISITION_PARAMETERS_FILE RP Neg Untargeted_2016_Agilent_5_2mm AN:PROCESSING_PARAMETERS_FILE - #MS MS:MS_COMMENTS - MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE 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-METHYLURIC ACID (M-H)- 131850 106055 145737 65198 119311 125093 101616 48907 1-METHYLXANTHINE (M-H)- 57589 18210 49694 90513 7658 5185 63946 248991 57416 141001 16:0 LYSO PC (M+CL)- 66663 5208 2000 5177 16:0 LYSO PC (M+HCOO)- 865554 269960 55822 171760 760857 308349 35048 78600 182497 157693 18:0 LYSO-PE (M-H)- 296063 12575 117637 8929 7392 42252 1018035 54274 23624 53879 206748 2-DEOXY-D-GLUCOSE (M+CL)- 1032983 415806 531024 131283 461237 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 821222 28871 1858474 1146856 70023 519214 2050868 879641 552637 657618 540177 1158428 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 19347 2199 1926 2552 35367 32424 5390 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 367928 554707 317599 26813 295683 166317 484738 506183 54214 591325 209518 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 4738 124865 10051 21547 47167 234812 37267 64024 28434 4-ACETAMINOPHEN SULFATE (M-H)- 26862 81267 156488 242589 3641779 2762950 3690817 4-HYDROXYBENZOIC ACID (M-H)- 5974 11923 33320 13928 4-NITROPHENOL (M-H)- 8638 11808 9321 12663 14471 12105 10090 12731 16247 13247 15378 4-PYRIDOXIC ACID (M-H)- 20503 7928 10664 73613 49159 5'-METHYLTHIOADENOSINE (M+CL)- 2533 17630 5-HYDROXYTRYPTOPHAN (M-H)- 18834 4102 8307 33952 9038 5-OXOPROLINE (M-H)- 794881 327036 1382979 422791 64192 533540 743857 3830387 5879865 253256 339923 159089 5-VALEROLACTONE (M+HCOO)- 199619 44301 52976 ACETAMINOPHEN (TN TYLENOL) (M-H)- 7958 33988 228695 55530 554391 ADIPIC ACID (M-H)- 42951 28227 22333 17921 27597 476549 152868 21396 61519 26999 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 492710 23682 453958 582248 273102 532797 576925 282705 605770 408212 132336 ALPHA-LINOLENIC ACID (M+HCOO)- 158564 120547 257157 112671 146328 89377 140873 170625 123313 188415 81439 152617 ARACHIDIC ACID (M-H)- 161033 10973 99543 16346 15814 9338 36601 26228 15594 23459 18728 26394 ARACHIDONIC ACID (M-H)- 1879822 669869 7966172 153632 1433084 1191837 3095242 837876 152393 1108798 1176957 3497885 AZELAIC ACID (M-H)- 100728 4374 42591 33222 36898 72415 59861 177299 95152 34819 116109 66241 BEHENIC ACID (M-H)- 54540 4964 17822 10276 7542 5030 24949 16295 6933 9128 12750 12899 BENZOIC ACID #2 (M-H)- 3994 4055 BENZOIC ACID (M-H)- 163151 71666 25359 11255 11541 28864 21955 17739 9926 15227 17151 BILIVERDIN (M-H)- 71972 179773 9147 3823 12112 21810 135592 3147 2789 46906 CHOLIC ACID (2M-H)- 191290 CHOLIC ACID (M+CL)- 3220 78009 CHOLIC ACID (M-H)- 9103 25030 63605 26977 14867 12819 13563 1650726 CIS-11-EICOSENOIC ACID (M-H)- 357638 17188 146257 31029 39605 11565 101689 84038 31097 93259 41758 408612 CITRAMALIC ACID (M-H)- 123447 2765 157970 30305 55436 28263 12512 2065 37188 CITRIC ACID (M-H)- 58041 246903 119044 1591051 19195 1510000 494964 248983 2056411 21806 29727 288706 CORTICOSTERONE (M+HCOO)- 3467 2873 3559 2189 3697 20564 6762 3981 4619 CORTISOL (M+CL)- 22171 25181 40128 11289 20820 10952 36354 96805 11489 29914 8951 25245 CORTISONE (M+CL)- 13716 33212 9383 12097 12811 16609 12626 19657 11784 11298 38215 7447 DEHYDROASCORBIC ACID (M-H)- 54631 25503 75958 137210 DEOXYADENOSINE (M+CL)- 2520 24326 20448 DEOXYCHOLIC ACID (M+CL)- 1228 2520 11659 DEOXYCHOLIC ACID (M-H)- 30703 70934 41005 125946 37287 24800 371518 DEOXYURIDINE (M+CL)- 29947 10895 13430 9478 99826 24111 DEOXYURIDINE (M+HCOO)- 2809 DOCOSAHEXAENOIC ACID (M-H)- 383462 125843 1627262 290227 390068 415538 1010547 363375 120325 359165 234418 2144468 EDTA (M-H)- 6171 5581 EPIBRASSINOLIDE [ISTD] (M+CL)- 40756 46150 45633 51321 50406 48179 46871 61102 40740 39548 41268 46992 ERUCIC ACID (M-H)- 165204 40171 135235 41388 50096 37921 87338 62187 45729 42093 66802 67768 ETHYLMALONIC ACID (M-H)- 18336 11525 84923 FUMARIC ACID (M-H)- 47982 26761 24067 14734 15976 31664 44150 GLUCONIC ACID (M-H)- 138516 30270 313152 GLUCOSE (M+CL)- 406120 15469 2080011 290213 231196 1163563 1234060 70782 703998 1286210 4927516 2794889 GLUTAMINE (M-H)- 6910 31503 2877 17577 15206 5054 14883 GLUTARIC ACID (M-H)- 19754 18315 11387 41975 8278 13345 24864 2396 114828 23692 GLUTATHIONE (OXIDIZED) (M-H)- 20869 1423 GLYCERIC ACID (M-H)- 28595 37077 32584 7219 31511 82539 46882 36126 3053 69381 29357 GLYCOCHOLIC ACID (2M-H)- 10330 180722 GLYCOCHOLIC ACID (M-H)- 71204 35576 649589 101924 18742 90385 83564 2903325 58195 10066 203479 17152 GLYCOLITHOCHOLIC ACID (M-H)- 23871 10766 5563 41336 37281 1322 18130 HEPTADECANOIC ACID (M-H)- 86626 51991 118737 54136 62895 33812 52737 65596 50185 75570 45236 45437 HEXACOSANOIC ACID (M-H)- 18415 1573 3990 3564 2299 1524 5328 4173 4163 4286 2912 HIPPURIC ACID (M-H)- 283669 8535 477921 1294443 108492 611681 520960 295789 515157 678107 316936 HYODEOXYCHOLIC ACID (M-H)- 508008 702551 173180 418645 692314 1110695 1455998 440423 536511 646263 763948 294774 HYPOXANTHINE (M-H)- 39135 95521 39044 62033 14540 303262 28833 77828 48350 395071 IBUPROFEN CARBOXYLIC ACID (M-H)- 72595 2485 INDOLE-3-ACETIC ACID (M-H)- 7660 2192 8769 4032 2081 13138 7598 9852 3772 8570 INOSINE (M-H)- 115763 101419 44729 372067 70153 125195 144340 166121 121299 848646 INOSINE 5'-DIPHOSPHATE (M-H)- 6128 23474 13446 5851 3467 INOSINE 5'-PHOSPHATE (M-H)- 1199 ISOCITRIC ACID (M-H)- 158706 12439 208674 581398 348156 116309 274213 204936 39467 234796 144310 ISOLEUCINE (M-H)- 903337 1482197 951846 29836 64001 1042499 1397685 270125 460005 225129 233281 KYNURENIC ACID (M-H)- 1689 3907 3954 8313 L-HISTIDINE (M-H)- 143667 9960 55676 29601 43743 18972 17009 4805 5523 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 478059 557262 413174 467367 480313 445862 503374 507465 430949 498556 429986 476708 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 80334 192559 73263 60514 127696 99315 57786 73870 79690 127749 12187 139190 LAURIC ACID (M-H)- 17828 7269 52470 9608 8946 7861 14686 44712 14569 19908 12086 26444 LIGNOCERIC ACID (M-H)- 73001 4154 18518 19825 8147 8461 17786 13665 12250 16118 12060 17855 LINOLEIC ACID (M-H)- 1958273 761358 2088402 651598 1219790 405743 2000803 1762433 1068320 1716146 905556 6209926 MALEIC ACID (M-H)- 11627 1173 58220 MALIC ACID (M-H)+[-H2O] 20311 46277 MALIC ACID (M-H)- 94126 120683 45729 6652 131762 67017 16742 8227 6001 196880 961850 MANDELIC ACID #2 (M-H)- 3559 MANDELIC ACID (M-H)- 5998 6831 7733 8471 5428 6758 METHYL BETA-D-GALACTOSIDE (M+CL)- 2389 1081 3426 MEVALONIC ACID (M-H)- 20821 40882 24622 36517 53999 35604 37088 30744 MYRISTIC ACID (M-H)- 87063 80715 168581 94403 108570 75037 75402 118869 115711 177621 79413 263532 MYRISTOLEIC ACID (M-H)- 56175 22130 11109 7069 47812 26611 9756 15175 9040 38916 N-ACETYL-D-TRYPTOPHAN (M-H)- 1476 14240 3036 N-ACETYL-DL-METHIONINE (M-H)- 29218 3507 26116 9334 N-ACETYL-L-ALANINE (M-H)- 212894 285592 109913 20222 179931 239841 108927 157409 117184 269930 125978 N-ACETYL-L-LEUCINE (M-H)- 10013 10092 6629 7928 9355 5537 N-ACETYL-L-PHENYLALANINE (M-H)- 6658 7665 6405 6547 N-ACETYLGLYCINE (M-H)- 30848 33270 68912 21230 34747 31958 17474 11112 NAPROXEN (M-H)- 2471734 765113 142285 NERVONIC ACID (M-H)- 293270 2567 71852 13663 3475 5502 346323 148826 12760 7729 68088 14122 O-SUCCINYL-L-HOMOSERINE (M-H)- 36970 29342 24201 16440 38189 94313 133201 8488 OLEIC ACID (M-H)- 4962000 779288 7037638 1153035 1734428 569167 4982729 3839198 1278190 2788428 1146157 11000000 OLEOYL-GLYCEROL (M+HCOO)- 18492 4542 7376 6714 12201 7037 8685 10435 5109 50975 15428 135327 OMEPRAZOLE SULFONE (M-H)- 4369 25464 73570 9020 OROTIC ACID (M-H)- 6356 2026 3090 3411 4928 OXALIC ACID (M-H)- 50261 109720 106597 56213 OXALOACETIC ACID (M-H)-[-H2O] 680510 716266 646812 582333 620947 346722 690519 680186 566332 663783 551930 507093 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 1526 29426 64219 714249 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 1847 4396 29689 25471 4180 182246 844841 1096371 1929489 PALMITIC ACID (M-H)- 2122359 590252 3883006 578446 715201 473504 1224021 868849 591049 954678 422958 857307 PALMITOLEIC ACID (M-H)- 216867 122244 647262 131979 315857 44102 524933 340274 211852 412305 156192 1057072 PANTOTHENIC ACID (M-H)- 27488 38338 16424 8657 25333 17719 56190 85495 14189 68016 37466 PHENYLALANINE (M-H)- 3417346 2794098 2890097 53524 177027 2049766 4888647 1795516 816962 535632 505485 PHYTANIC ACID (M-H)- 52393 3569 16250 13219 4515 3848 12990 14447 9233 6915 5448 13232 PTERIN (M-H)- 2542 PYRUVIC ACID (M-H)- 22725 13367 25101 35506 12321 74179 69415 16118 2100 46548 34760 QUINIC ACID (M-H)- 34159 163959 1746 36732 14700 RAFFINOSE (M+CL)- 23603 9040 8957 2423 8551 8511 10604 2159 1520 3449 5857 RIBOFLAVIN (M+HCOO)- 2505 1059 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 224472 25788 45072 76971 27744 6066 5775 8374 SALICYLATE #2 (M-H)- 17597 4430 15937 28703 5761 115105 14800 15387 141414 813813 15335 SALICYLURIC ACID (M-H)- 23199 125342 SEBACIC ACID (M-H)- 22728 12260 10631 7849 8255 14927 24710 13470 11210 43058 8379 STACHYOSE (M+CL)- 2754 1825 1376 2296 1098 13924 1348 STEARIC ACID (M-H)- 2316393 828822 3201678 857675 964784 662635 886654 899852 869698 913226 759440 757895 SUBERIC ACID (M-H)- 41375 13533 15668 11457 23260 19803 53344 25938 14918 46520 17193 SUCCINIC ACID (M-H)- 557689 66216 625788 84400 96623 230106 379624 421556 148411 282759 395809 1092858 SUCROSE (M+CL)- 233551 38750 12892 8983 40994 12153 4352 50660 56563 48742 THEOPHYLLINE (M-H)- 112736 22567 281756 212017 39792 49195 42460 70943 283051 163558 321949 THYMIDINE (M+CL)- 4118 14913 6740 6740 14799 59443 THYMIDINE (M+HCOO)- 15937 7424 29041 THYMIDINE (M-H)- 5132 6880 TRANS-ACONITIC ACID (M-H)- 111638 39279 130243 86133 89587 72567 298531 57602 56400 38119 TRICARBALLYLIC ACID (M-H)- 12257 47031 6365 TRICARBALLYLIC ACID (M-H)-[-H2O] 45252 83605 142513 120832 43417 9615 27804 79199 120683 160657 TRICOSANOIC ACID (M-H)- 40354 8825 3810 1561 15230 7163 2058 5291 3379 TRIDECANOIC ACID (M-H)- 3576 1218 2040 3099 TRYPTOPHAN (M-H)- 2240629 2380610 1951674 564014 2434730 3176281 1294276 913818 774077 729832 TYROSINE (M-H)- 555012 1890414 562057 35794 65892 686648 865236 488924 190969 185536 153860 URIC ACID (M-H)- 340542 411169 119597 8460546 837308 3444936 5892223 276324 8434454 1331641 122892 6503823 URIDINE (M+CL)- 828701 325087 2045086 66431 83601 1762992 755554 20433 742929 330677 2668220 URIDINE (M-H)- 102842 238638 50771 61280 183304 103901 85012 196459 60263 455647 URIDINE-5-MONOPHOSPHATE #2 (M-H)- 16160 2989 3610 40062 1753 2043 6458 2667 URSODIOL (M+HCOO)- 81765 3935 52173 26567 42395 24867 21840 36238 496769 XANTHINE (M-H)- 255755 128289 216092 24262 138372 138182 193690 290150 93572 188443 459257 375347 XANTHOSINE (M-H)- 7835 1884 15313 3039 1088 11894 ZEATIN [ISTD] (M+CL)- 177144 178448 162027 165848 179378 176684 172085 174167 179935 180247 172570 204257 ZEATIN [ISTD] (M-H)- 283977 358674 251841 264681 295182 274996 302952 294101 289180 300003 267915 295502 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-METHYLURIC ACID (M-H)- 182.0447 2.213 69726 1-METHYLXANTHINE (M-H)- 166.0502 2.508 80220 16:0 LYSO PC (M+CL)- 495.3408 22.381 460602 16:0 LYSO PC (M+HCOO)- 495.3334 22.349 460602 18:0 LYSO-PE (M-H)- 481.318 22.738 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.07 0.752 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0631 3.435 853180 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 182.0581 3.663 440177 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0579 3.796 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0522 1.572 1662 4-ACETAMINOPHEN SULFATE (M-H)- 231.0202 2.411 83939 4-HYDROXYBENZOIC ACID (M-H)- 138.0317 4.126 135 4-NITROPHENOL (M-H)- 139.0269 7.015 980 4-PYRIDOXIC ACID (M-H)- 183.0523 1.902 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0902 4.482 439176 5-HYDROXYTRYPTOPHAN (M-H)- 220.0822 1.778 439280 5-OXOPROLINE (M-H)- 129.0423 1.202 7405 5-VALEROLACTONE (M+HCOO)- 100.0522 1.792 10953 ACETAMINOPHEN (TN TYLENOL) (M-H)- 151.0629 3.103 1983 ADIPIC ACID (M-H)- 146.0578 3.524 196 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0472 1.767 440873 ALPHA-LINOLENIC ACID (M+HCOO)- 278.2221 22.889 5280934 ARACHIDIC ACID (M-H)- 312.3025 23.616 10467 ARACHIDONIC ACID (M-H)- 304.241 22.745 444899 AZELAIC ACID (M-H)- 188.1046 10.671 2266 BEHENIC ACID (M-H)- 340.334 24.1 8215 BENZOIC ACID #2 (M-H)- 122.0366 8.21 243 BENZOIC ACID (M-H)- 122.0369 4.948 243 BILIVERDIN (M-H)- 582.2494 18.599 5280353 CHOLIC ACID (2M-H)- 408.2889 20.261 221493 CHOLIC ACID (M+CL)- 408.2869 20.279 221493 CHOLIC ACID (M-H)- 408.2903 20.281 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2869 23.285 5282768 CITRAMALIC ACID (M-H)- 148.0372 1.394 441696 CITRIC ACID (M-H)- 192.0278 1.06 311 CORTICOSTERONE (M+HCOO)- 346.2142 15.365 5753 CORTISOL (M+CL)- 362.2094 13.764 5754 CORTISONE (M+CL)- 360.1938 13.342 222786 DEHYDROASCORBIC ACID (M-H)- 174.0168 0.808 440667 DEOXYADENOSINE (M+CL)- 251.0988 1.802 13730 DEOXYCHOLIC ACID (M+CL)- 392.3062 21.665 222528 DEOXYCHOLIC ACID (M-H)- 392.2896 21.707 222528 DEOXYURIDINE (M+CL)- 228.0744 1.64 13712 DEOXYURIDINE (M+HCOO)- 228.0737 1.545 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2412 22.732 445580 EDTA (M-H)- 292.0899 1.228 6049 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.346 19.792 115196 ERUCIC ACID (M-H)- 338.3187 23.682 5281116 ETHYLMALONIC ACID (M-H)- 132.0425 2.732 11756 FUMARIC ACID (M-H)- 116.0111 1.293 444972 GLUCONIC ACID (M-H)- 196.0583 0.754 10690 GLUCOSE (M+CL)- 180.064 0.721 5793 GLUTAMINE (M-H)- 146.0685 0.686 5961 GLUTARIC ACID (M-H)- 132.0422 2.043 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1514 1.369 65359 GLYCERIC ACID (M-H)- 106.0268 0.787 439194 GLYCOCHOLIC ACID (2M-H)- 465.3103 18.819 10140 GLYCOCHOLIC ACID (M-H)- 465.309 18.819 10140 GLYCOLITHOCHOLIC ACID (M-H)- 433.3189 21.599 115245 HEPTADECANOIC ACID (M-H)- 270.256 23.049 10465 HEXACOSANOIC ACID (M-H)- 396.397 25.598 10469 HIPPURIC ACID (M-H)- 179.0583 4.749 464 HYODEOXYCHOLIC ACID (M-H)- 392.2959 22.872 5283820 HYPOXANTHINE (M-H)- 136.038 1.165 790 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.1041 12.97 10444113 INDOLE-3-ACETIC ACID (M-H)- 175.0624 8.345 802 INOSINE (M-H)- 268.0806 1.842 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0257 0.793 6831 INOSINE 5'-PHOSPHATE (M-H)- 348.0433 1.02 8582 ISOCITRIC ACID (M-H)- 192.0272 0.787 5318532 ISOLEUCINE (M-H)- 131.0945 1.582 6306 KYNURENIC ACID (M-H)- 189.0408 4.932 3845 L-HISTIDINE (M-H)- 155.0693 0.677 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0841 3.62 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.32 227 LAURIC ACID (M-H)- 200.1777 21.781 3893 LIGNOCERIC ACID (M-H)- 368.3656 24.745 11197 LINOLEIC ACID (M-H)- 280.2409 22.764 5280450 MALEIC ACID (M-H)- 116.0107 1.056 444266 MALIC ACID (M-H)+[-H2O] 134.0231 0.762 222656 MALIC ACID (M-H)- 134.0215 0.779 222656 MANDELIC ACID #2 (M-H)- 152.0473 8.652 11914 MANDELIC ACID (M-H)- 152.0469 5.543 11914 METHYL BETA-D-GALACTOSIDE (M+CL)- 194.0787 0.812 94214 MEVALONIC ACID (M-H)- 148.0722 1.573 439230 MYRISTIC ACID (M-H)- 228.209 22.487 11005 MYRISTOLEIC ACID (M-H)- 226.1929 22.136 5281119 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.1011 7.908 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.0608 4.004 448580 N-ACETYL-L-ALANINE (M-H)- 131.0576 1.517 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1048 7.055 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0898 7.633 74839 N-ACETYLGLYCINE (M-H)- 117.0422 0.952 1097 NAPROXEN (M-H)- 230.0939 15.723 156391 NERVONIC ACID (M-H)- 366.3499 24.167 5281120 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0739 0.938 439406 OLEIC ACID (M-H)- 282.2566 22.966 445639 OLEOYL-GLYCEROL (M+HCOO)- 356.2927 22.689 5319879 OMEPRAZOLE SULFONE (M-H)- 361.1097 12.286 145900 OROTIC ACID (M-H)- 156.0153 0.776 967 OXALIC ACID (M-H)- 89.9957 0.693 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.606 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 327.0944 2.297 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 327.0957 2.288 83944 PALMITIC ACID (M-H)- 256.241 22.888 985 PALMITOLEIC ACID (M-H)- 254.225 22.618 445638 PANTOTHENIC ACID (M-H)- 219.1104 3.222 6613 PHENYLALANINE (M-H)- 165.0784 2.495 6140 PHYTANIC ACID (M-H)- 312.302 23.302 10380830 PTERIN (M-H)- 163.053 1.53 73000 PYRUVIC ACID (M-H)- 88.0168 0.768 1060 QUINIC ACID (M-H)- 192.0617 0.744 6508 RAFFINOSE (M+CL)- 504.1689 0.753 439242 RIBOFLAVIN (M+HCOO)- 376.1409 7.625 493570 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1314 1.41 439155 SALICYLATE #2 (M-H)- 138.0315 8.119 338 SALICYLURIC ACID (M-H)- 195.0532 6.15 10253 SEBACIC ACID (M-H)- 202.1204 12.914 5192 STACHYOSE (M+CL)- 666.2195 0.753 439531 STEARIC ACID (M-H)- 284.2722 23.221 5281 SUBERIC ACID (M-H)- 174.0892 8.168 10457 SUCCINIC ACID (M-H)- 118.0265 1.332 1110 SUCROSE (M+CL)- 342.1176 0.74 5988 THEOPHYLLINE (M-H)- 180.0646 4.441 2153 THYMIDINE (M+CL)- 242.0916 2.711 5789 THYMIDINE (M+HCOO)- 242.0909 2.751 5789 THYMIDINE (M-H)- 242.0892 2.739 5789 TRANS-ACONITIC ACID (M-H)- 174.0166 1.125 444212 TRICARBALLYLIC ACID (M-H)- 176.031 1.36 14925 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.03 1.242 14925 TRICOSANOIC ACID (M-H)- 354.3489 24.395 17085 TRIDECANOIC ACID (M-H)- 214.1936 22.161 12530 TRYPTOPHAN (M-H)- 204.0866 3.622 6305 TYROSINE (M-H)- 181.0741 1.373 6057 URIC ACID (M-H)- 168.0285 1.074 1175 URIDINE (M+CL)- 244.0697 1.374 6029 URIDINE (M-H)- 244.0692 1.395 6029 URIDINE-5-MONOPHOSPHATE #2 (M-H)- 324.0284 0.858 6030 URSODIOL (M+HCOO)- 392.2901 21.61 31401 XANTHINE (M-H)- 152.0335 1.335 1188 XANTHOSINE (M-H)- 284.0763 2.299 64959 ZEATIN [ISTD] (M+CL)- 219.1119 3.928 449093 ZEATIN [ISTD] (M-H)- 219.112 3.927 449093 METABOLITES_END #END