#METABOLOMICS WORKBENCH araskind_20170619_111346 DATATRACK_ID:992 STUDY_ID:ST000697 ANALYSIS_ID:AN001082 PROJECT_ID:PR000494 VERSION 1 CREATED_ON July 1, 2017, 4:34 pm #PROJECT PR:PROJECT_TITLE Psoriasis studies PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Metabolomics of Psoriasis PR:INSTITUTE University of Michigan PR:DEPARTMENT Dermatology PR:LABORATORY Gudjonsson Lab PR:LAST_NAME Gudjonsson PR:FIRST_NAME Johann PR:ADDRESS Ann Arbor, MI PR:EMAIL johanng@med.umich.edu PR:PHONE 734-615-4508 #STUDY ST:STUDY_TITLE Cytokines correlation with metabolomic profiling of psoriatic and normal skin ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY These experiments are cytokine stimulations (TNF, IL-17, IFNg) of three ST:STUDY_SUMMARY keratinocyte lines (HAHA, PAK and BS4). Aim is to determine the metabolic ST:STUDY_SUMMARY changes induced by these cytokines and correlate with metabolomic profiling of ST:STUDY_SUMMARY psoriatic, uninvolved and normal skin. 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 9 ST:TOTAL_SUBJECTS 2 #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 SU0011663 S00017231 Cell Type:HAHA | Stimulation:Untreated SUBJECT_SAMPLE_FACTORS SU0011663 S00017232 Cell Type:HAHA | Stimulation:TNF-alpha SUBJECT_SAMPLE_FACTORS SU0011663 S00017233 Cell Type:HAHA | Stimulation:IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017234 Cell Type:HAHA | Stimulation:TNF-alpha+IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017235 Cell Type:HAHA | Stimulation:IFN-G SUBJECT_SAMPLE_FACTORS SU0011663 S00017236 Cell Type:PAK | Stimulation:Untreated SUBJECT_SAMPLE_FACTORS SU0011663 S00017237 Cell Type:PAK | Stimulation:TNF-alpha SUBJECT_SAMPLE_FACTORS SU0011663 S00017238 Cell Type:PAK | Stimulation:IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017239 Cell Type:PAK | Stimulation:TNF-alpha+IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017240 Cell Type:PAK | Stimulation:IFN-G SUBJECT_SAMPLE_FACTORS SU0011663 S00017241 Cell Type:BS4 | Stimulation:Untreated SUBJECT_SAMPLE_FACTORS SU0011663 S00017242 Cell Type:BS4 | Stimulation:TNF-alpha SUBJECT_SAMPLE_FACTORS SU0011663 S00017243 Cell Type:BS4 | Stimulation:IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017244 Cell Type:BS4 | Stimulation:TNF-alpha+IL-17A SUBJECT_SAMPLE_FACTORS SU0011663 S00017245 Cell Type:BS4 | Stimulation:IFN-G SUBJECT_SAMPLE_FACTORS SU9999996 S00017526 Cell Type:POOLED | Stimulation:POOLED #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 S00017231 S00017232 S00017233 S00017234 S00017235 S00017236 S00017237 S00017238 S00017239 S00017240 S00017241 S00017242 S00017243 S00017244 S00017245 Factors Cell Type:HAHA | Stimulation:Untreated Cell Type:HAHA | Stimulation:TNF-alpha Cell Type:HAHA | Stimulation:IL-17A Cell Type:HAHA | Stimulation:TNF-alpha+IL-17A Cell Type:HAHA | Stimulation:IFN-G Cell Type:PAK | Stimulation:Untreated Cell Type:PAK | Stimulation:TNF-alpha Cell Type:PAK | Stimulation:IL-17A Cell Type:PAK | Stimulation:TNF-alpha+IL-17A Cell Type:PAK | Stimulation:IFN-G Cell Type:BS4 | Stimulation:Untreated Cell Type:BS4 | Stimulation:TNF-alpha Cell Type:BS4 | Stimulation:IL-17A Cell Type:BS4 | Stimulation:TNF-alpha+IL-17A Cell Type:BS4 | Stimulation:IFN-G 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 30934 36530 39079 38930 43265 35905 39434 39791 40487 45386 43940 44613 40836 51502 58294 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 2414 2489 1-METHYLNICOTINAMIDE (CAS# ); M+ 10774 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 759557 486684 443480 785036 437757 244007 269460 167700 103189 336691 531927 397622 609829 411394 813343 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 72276 87040 52087 55973 52218 118489 110234 184609 186438 395351 167109 137988 142098 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 14358 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 11478 6727 9587 10432 9790 10862 9234 10265 8722 13518 11143 9776 10174 16098 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 14729 6577 15333 14743 10428 27955 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 291226 241729 299787 243452 317756 202547 103071 166445 170155 257125 233098 404718 332196 60179 609886 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 34352 67050 14336 182283 91679 74578 90641 93550 9251 42822 416865 36410 179704 350155 332230 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 1247 1018 1023 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 6925 6857 5274 1280 4977 5119 4325 5207 4990 6128 4324 5977 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 9768 2451 2427 7770 2245 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 100059 114324 223472 226817 528516 865464 289604 1433647 76948 1387975 1969612 2382960 901694 1556801 1717794 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 5148 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 9577 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 12683 59214 25002 10588 12261 12589 81556 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 111950 80510 20548 21978 46033 96662 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 46339 31972 39493 28743 139465 144951 22513 179351 142580 42937 280465 209891 50684 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 28028 33565 15515 14962 13743 22049 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 26768 9829 2472 2334 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 237842 590365 341201 240497 420744 508234 38519 52019 2001531 342332 1184923 1259147 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 12628 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 6734 3958 4696 3828 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 5505 6232 6268 10066 6021 3658 6501 5606 5658 8616 1122 2307 6027 2631 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 30553 32681 79079 64617 61457 53645 71531 87527 45846 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 3920 1851 6108 7512 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 3280 5779 6080 3484 2417 3310 6723 3010 4921 3222 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 1216 1176 1444 1579 2249 1780 1062 3282 1821 1250 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 16401 18470 20460 19197 23292 32566 24645 29372 25411 39425 27242 28432 42495 32971 40412 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 4977 5070 1672 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 1347 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 77501 32107 10201 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 437104 590301 557724 209622 197619 144183 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 8134 4271 2565 3175 1706 3322 2567 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 7732 1815 5748 3610 3334 2333 1418 2974 2175 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 19408 8536 11221 10088 11551 8806 9909 7072 8466 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 5922 4205 3835 3638 1866 3755 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 57053 39513 39457 33165 387765 39656 46165 25675 21676 409731 37177 37958 11771 30703 469464 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 310978 224813 307001 353391 264191 223206 223792 220293 202659 277016 256084 336596 226211 276427 402275 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 159369 127123 180475 174807 126545 116541 86908 118994 125307 129879 116299 157584 129913 136459 150414 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 923137 1135869 1072656 1185933 51407 2994 1014216 1184452 1407246 17025 1252459 18632 45037 2131810 1238664 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 4649 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 3586786 3659285 3441154 3650429 3892448 3115473 3383523 3402563 3763277 3942215 4032471 3402904 3540772 4310134 3768408 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 25323 17699 7187 99415 47606 111731 79459 85260 6445 51916 222271 43810 215952 164492 138799 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 4977 5070 1672 1002 ABRINE (CAS# 526-31-8); (M+H)+ 6262 12749 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2064 2370 2045 3542 ACETOACETATE (CAS# 541-50-4); (M+H)+ 11948 35342 45897 10899 11519 ACETYLCHOLINE (CAS# 51-84-3); M+ 5293 4640 4707 2973 5542 7254 3080 4320 12474 3063 7743 9070 ADENINE (CAS# 73-24-5); (M+H)+ 2488510 2127813 1966728 1747601 1923297 1119288 1396241 1403126 1444921 2026279 1734847 1346178 1245279 1609506 1527261 ADENOSINE (CAS# 58-61-7); (M+H)+ 100059 114324 223472 226817 528564 858381 58400 1430397 76948 1387975 1969612 2382960 901686 1551741 1717794 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 16731 21919 40282 34319 42595 65451 52578 50203 148525 53480 67148 275811 63798 79453 137128 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 9591 1927 4498 6871 6639 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 116159 112957 110060 137200 113057 275907 266992 689562 411118 279366 728272 537332 382392 734128 610883 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 1671 1611 1822 1681 1527 1340 1821 1538 1836 2006 2483 AHBA (CAS# 76045-71-1); (M+H)+ 6734 4200 3958 4696 4787 3828 4798 3167 ALANINE (CAS# 56-41-7); (M+H)+ 1392 1151 1382 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 3920 1851 6108 7512 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 3280 5779 6080 3484 2417 3310 6723 3010 4921 3222 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 31049 53037 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 3287 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 21548 36560 15223 11475 27200 6394 15792 10445 15107 22369 12828 8000 14444 BENZOIN (CAS# 119-53-9); (M+NA)+ 1757 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 5561 6832 3787 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 2760 1089 BETAINE (CAS# 107-43-7); (M+H)+ 894167 122393 345604 1165634 50946 2994 1004552 331206 1391055 17813 1254935 18900 42706 1753333 1207723 BETAINE (CAS# 107-43-7); (M+NA)+ 16482 14682 6500 36395 14323 37492 2258 12015 15208 45395 3493 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 1662341 1831411 1461424 794092 858844 710412 692159 712005 716878 752054 1064514 739081 867259 791010 949345 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 5054 5739 6427 7741 4286 11739 CADAVERINE (CAS# 462-94-2); (M+NA)+ 6639 6188 4960 3782 5316 1951 3961 1678 1646 3797 1149 4595 2819 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 6434 CARNOSINE (CAS# 305-84-0); (M+H)+ 13677 6173 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 1089 CHOLATE (CAS# 81-25-4); (M+NA)+ 13000 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 25323 17699 7187 99564 47606 111731 79459 85260 6445 51916 222271 43810 215952 164551 138799 CHOLINE (CAS# 62-49-7); M+ 58619 67866 58944 62583 62543 36622 32711 37612 76508 34509 64779 38275 92499 75700 77495 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 138750 120715 144444 311324 182414 115994 153798 11206 86480 171928 10967 21442 329617 229158 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 5150 4886 8194 13201 17555 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 7179219 5380901 5836791 5783493 5413091 5861981 5396116 4400587 4413215 6207770 5781374 6025213 1759280 5540730 6262552 CITRATE (CAS# 77-92-9); (M+NA)+ 39460 35507 28255 28828 31324 24324 22124 28510 21157 26676 27178 25785 32446 38435 35478 CITRULLINE (CAS# 372-75-8); (M+H)+ 5520 3841 1829 6022 CITRULLINE (CAS# 372-75-8); (M+NA)+ 1869 1361 CORTISOL (CAS# 50-23-7); (M+NA)+ 35052 7482 9731 CREATINE (CAS# 57-00-1); (M+H)+ 92675 148227 276773 319669 255473 313017 268250 166288 261457 201520 208931 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 1105 1146 1640 1676 1841 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 4515 7043 6412 12573 10340 71754 146877 13394 3363 443097 7634 7352 350773 21217 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 10502 9045 9784 14063 13550 9724 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 10502 9045 9784 14063 13550 9724 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 4515 7043 6412 12573 10340 71754 146877 13394 3363 443097 7634 7352 350773 21217 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 10502 9045 9784 14063 13550 9724 DAMP (CAS# 653-63-4); (M+H)+ 21890 17961 16297 15039 10918 7691 20580 6689 5968 3170 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 10311 2085 5378 2482 4980 12891 1178 19767 DECANOATE (CAS# 334-48-5); (2M+NA)+ 28530 8511 52089 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 29407 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 3620 10621 3099 354245 DESLORATADINE (CAS# 100643-71-8); (M+H)+ 1848 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 3211 3086 3739 5484 4492 6957 DGDP (CAS# 653-63-4); (M+H)+ 21890 17961 16297 15039 10918 7691 20580 13266 6689 5968 4667 3170 DGMP (CAS# 902-04-5); (M+H)+ 67913 54909 59749 78991 72826 110902 112681 182995 121674 118726 169461 192437 113698 160732 201597 EDTA (CAS# 60-00-4); (M+NA)+ 2490 1325 1256 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 5276 12952 8773 4256 5584 3887 7148 10990 2291 9825 7922 7219 6789 9458 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 2862 3673 3088 2419 2327 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 1083 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 6128 2640 8847 7431 1440 4765 1638 6816 6300 9464 FOLIC ACID (CAS# 59-30-3); (M+H)+ 7043 4736 4257 3518 2738 2197 1897 5009 1454 1298 3443 3403 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 5694 3323 3136 2848 2883 2489 1787 1316 4240 3966 1432 1346 2046 2429 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 1229 3593 1140 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 1910 1063 1447 1948 1242 1825 1013 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 5926 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 41882 39999 47435 44766 43024 63035 58600 54677 50940 47112 36832 49400 48290 29580 37625 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 31049 53037 GDPGLUCOSE (CAS# ); (M+NA)+ 1350 1292 1049 GDPMANNOSE (CAS# ); (M+H)+ 1623 1425 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 2760 GLUCOSE (CAS# 50-99-7); (M+NA)+ 1229 3593 1140 GLUTAMATE (CAS# 56-86-0); (M+H)+ 1423 12777 9985 14890 29655 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 93324 111062 135012 125106 37706 14216 191710 291820 253884 81853 286445 291916 31772 19872 268180 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 2122 3641 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 824597 814682 573514 643549 771523 623001 629261 671404 479366 595916 579205 578189 653505 413005 770367 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 336113 361395 413239 317017 509135 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 3280 5779 3484 2417 3310 6723 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 6340 4018 3117 5210 5831 3033 GUANINE (CAS# 73-40-5); (M+H)+ 97653 94704 98219 99260 94319 102807 138696 GUANOSINE (CAS# 118-00-3); (M+H)+ 330076 230865 288952 291455 197673 168309 192035 169361 169878 146299 176715 218233 157298 291597 306106 GUANOSINE (CAS# 118-00-3); (M+NA)+ 64049 34013 31142 19482 25437 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 1452 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 6604 5334 3253 12283 4425 7462 16634 24585 22640 9192 31624 16555 37384 31206 HIPPURATE (CAS# 495-69-2); (M+NA)+ 3132 1717 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 8452 5070 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 4019 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 1888 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 10262 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 12777 12045 11642 10906 8780 9236 9416 INOSINE (CAS# 58-63-9); (M+H)+ 12060 11110 35868 106084 96706 34039 143778 60469 85290 174122 INOSINE (CAS# 58-63-9); (M+NA)+ 237057 97836 97675 101953 63281 112165 137189 760444 236025 152213 365456 196557 95548 282430 327018 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14400000 16500000 16700000 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 7532 3706 4964 5081 4642 5630 3759 3845 3769 7051 7217 7789 4090 4801 5878 KYNURENINE (CAS# 343-65-7); (M+H)+ 12854 6526 17793 18400 100328 17286 13830 11709 1971 166126 18027 13712 16532 348614 KYNURENINE (CAS# 343-65-7); (M+NA)+ 11421 21236 40438 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 39791 L-ARGININE (CAS# 74-79-3); (M+H)+ 104827 77822 174575 7570 18530 110350 7532 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 13490 4643 L-CARNITINE (CAS# 541-15-1); (M+H)+ 2267 5115 5013 4033 7321 8860 4376 5884 6642 6434 5086 7271 15312 6089 5353 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 33662 52348 70604 47934 64666 45149 45685 39252 73364 48047 34146 31011 61104 64174 48944 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 1253 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 254930 192187 214825 209290 241944 220914 227349 152910 255921 232776 245104 182786 225543 312025 LEUCINE (CAS# 328-39-2); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14500000 16500000 16700000 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 1142 3269 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 10497 1414 1993 5460 2254 1786 1265 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 5615 MALATE (CAS# 636-61-3); (M+NA)+ 1418 MELANIN (CAS# 8049-97-6); (M+H)+ 27410 27347 19687 20430 METHIONINE (CAS# 63-68-3); (M+H)+ 2699826 2678276 2697159 2853829 2589199 2442666 971033 2700888 2840376 3098798 3440750 3518169 3083524 4074302 3812263 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 2197 1993 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 19207 23618 20334 21112 32081 15486 22794 35861 20313 39631 29973 30960 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 1229 1140 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 1626 6158 13330 2644 5243 1266 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 7119 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 13178 14174 15805 23841 74520 25138 27366 25340 21234 77678 23990 28023 21324 22209 109337 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 3382 1680 20460 9592 24729 9947 10430 29372 2939 23514 6291 6088 31447 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 77931 68589 83002 77464 202051 50773 67208 61511 58297 217930 57123 55877 40258 63941 241874 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 4013 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 29767 21451 19385 20806 18198 23420 23818 11685 22626 33540 22711 16090 30644 37464 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 2909 9060 12777 10383 13168 17106 29655 20228 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 99667 172617 140642 156104 3892448 275269 179399 302898 253884 174101 297014 298422 344213 318679 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 1861 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 16698 34501 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 38499 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 42877 26003 5151 81496 47140 4522 4787 2334 79917 5883 44545 39863 3978 5940 6043 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 10854 8007 7444 8878 8768 9995 5508 10667 7977 7663 7916 15433 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 1214 1626 4438 13330 2644 5243 1266 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 3433 N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+ 62387 74533 53811 64118 113566 89422 72312 64489 88472 67293 71352 80640 56606 72503 59794 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 1575 32053 32445 27813 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 7676 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 26961 18497 23836 13158 17347 17969 13631 29927 11517 25181 19437 14547 21314 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 2909 12777 13168 15663 29655 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 1861 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 4861 6052 4614 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 6328 8610 9786 3726 3537 10668 9793 10710 6560 19073 13261 6401 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 5423 4358 2756 4356 1598 2779 2893 6168 7324 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 5532 NAD (CAS# 53-84-9); (M+2H)+2 4372 8527 8261 9514 9355 9178 12729 10366 9387 9667 9113 9226 11952 11330 NAD (CAS# 53-84-9); (M+H)+ 126488 101767 108198 117832 104239 106015 108811 106749 85061 115121 81721 90907 99948 105011 137221 NAD (CAS# 53-84-9); (M+NA)+ 19711 6400 12809 11904 5011 6621 6599 6107 4004 9335 5745 6237 3762 6346 8088 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 14574 24360 39932 34885 119371 123177 96016 207632 187510 241966 211668 194091 106379 141051 422140 NICOTINE (CAS# 54-11-5); (M+H)+ 15468 6499 7568 16140 3743 NORLEUCINE (CAS# 327-57-1); (M+H)+ 14200000 12900000 13400000 13900000 13500000 13300000 13100000 14300000 14400000 14900000 14700000 15900000 14500000 16500000 16700000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 1361208 1298638 535761 1578111 1963608 1293006 1168236 1443813 1441738 1292378 1382750 1409199 1183346 1350676 1607626 NORVALINE (CAS# 6600-40-4); (M+H)+ 923144 1135869 1069552 1184788 1105354 967619 1015979 1192884 1410017 1185538 1280793 1378051 1691214 2250537 1238664 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 620780 693417 678840 767315 663054 655573 622566 697392 795783 717443 822953 897105 1081104 987376 751166 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 53179 51250 48246 59776 73146 41832 57051 44786 39927 90155 57896 54290 51733 63642 119050 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 60747 426531 70941 348389 200078 36157 38326 308914 318748 50216 29660 9802 53532 54484 50464 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 10980 11492 11724 12254 13941 13410 5513 23245 14759 14504 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 336113 361395 413239 317017 509135 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 824597 814682 573514 643549 771523 623001 629261 671404 479366 595916 579205 578189 653505 413005 770367 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 2760 1089 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 1902 2805 1908 2885 1720 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 33263 17630 20107 10665 23831 17230 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 138669 73875 79129 60915 51785 44937 60968 53327 26165 73374 36032 57287 31896 41736 97405 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 1193 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 1361208 1298638 535761 486772 553378 1293006 1168236 448426 1441738 381854 659446 455401 513943 414205 530267 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 17718 12049 17648 14574 12766 21852 15229 20226 8867 PINITOL (CAS# 10284-63-6); (M+NA)+ 2197 1993 PROLINE (CAS# 147-85-3); (M+H)+ 458306 575162 615297 693705 643949 670914 593364 762326 854482 667524 832208 997478 1318204 1071709 1062695 PROLINE (CAS# 147-85-3); (M+NA)+ 5637 5431 3078 7332 4217 5036 6196 7849 15138 13098 4781 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 2834 PURINE (CAS# 120-73-0); (M+H)+ 817366 474366 578133 257328 1078143 760430 279851 176380 1294707 1002872 344768 301795 1312319 821158 283573 PURINE (CAS# 120-73-0); (M+NA)+ 8861 5560 14477 5886 10841 7996 3680 2821 18386 PUTRESCINE (CAS# 110-60-1); (M+H)+ 8414 8600 18199 29110 8028 4227 5326 22096 40161 12983 6302 10278 12981 24371 8429 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 1051 1638 3293 1783 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 2238 6000 8611 5468 12324 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 9767 5639 2377 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 34032 41397 40645 25894 23425 19784 25159 33609 32144 81137 30932 39412 31164 28893 30820 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 175771 111071 119401 120699 145212 116895 131022 118092 49828 103416 108072 143188 90169 94311 244665 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 41453 38751 36298 37332 47678 17218 38810 43861 35301 36532 27311 43109 52551 7016 SARCOSINE (CAS# 107-97-1); (M+H)+ 5561 6832 SERINE (CAS# 56-45-1); (M+H)+ 12476 13320 14268 13342 12169 10475 13790 14429 12594 18553 13143 19180 17338 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 2019397 269111 285041 367618 248766 780845 430901 595978 768964 316884 4677124 749906 1265683 674441 449424 SPERMIDINE (CAS# 124-20-9); (M+H)+ 273489 59429 61612 13828 112631 13696 104819 122041 4430 74307 224593 159480 140040 118939 119811 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 14037 23017 8445 3107 4123 4898 6877 3199 8823 2900 SUCROSE (CAS# 57-50-1); (M+NA)+ 2760 1089 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 3942 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 1086 2342 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 6606 1219 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 1950 THIAMIN (CAS# 59-43-8); M+ 35087 31559 40859 44216 37832 39330 41313 44300 52578 41920 40845 51298 58874 53721 37490 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 30934 36530 39079 38930 43265 35905 39434 39791 40487 45386 43940 40836 51502 58294 THYMINE (CAS# 65-71-4); (M+H)+ 1112 2051 1860 3237 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 6885 11864 10597 9290 4094 6085 14585 5375 10206 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 1388 2035 2725 6671 1176 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 3108 12394 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 3283 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 3462234 2338645 2671421 2680172 2152232 2258688 2414530 2578814 1531647 2806992 2983440 3014201 2288888 2819378 3434914 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 1759258 1329147 1414069 1220741 969338 1059487 1043280 1169802 770149 1250045 1264666 1300441 1018384 1277420 1360452 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 22438 19441 20595 20738 13708 2321 6159 18459 1479 4267 3770 1603 TYROSINE (CAS# 60-18-4); (M+H)+ 2599783 3957850 2654950 2884900 2017902 2130782 4313037 2462272 3454380 5063829 5126022 3358085 3902920 3126848 6002115 TYROSINE (CAS# 60-18-4); (M+NA)+ 22464 22165 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 21977 36369 32231 25356 3399 23858 9474 12629 9021 4562 11644 15731 15398 19871 3282 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1706 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 26229 16562 13147 17002 8560 9483 1381 10173 URSODIOL (CAS# 128-13-2); (M+NA)+ 3620 10621 354245 VALINE (CAS# 72-18-4); (M+H)+ 923144 1135869 1069552 1184788 1101732 967619 1013135 1293934 1409154 1185719 1279531 1378051 1694747 2137953 1238664 VALINE (CAS# 72-18-4); (M+NA)+ 2258 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 3038 2106 1895 2100 1854 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 34348 23207 12357 5971 10080 10011 7343 6477 7309 5411 XANTHINE (CAS# 69-89-6); (M+H)+ 41087 2606 25920 31022 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 7179219 5380901 5836791 5783493 5413091 5861981 5396116 4400587 4413215 6207770 5781374 6025213 1759280 5540730 6268148 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-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0478 1.033 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1125 3.032 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0709 0.677 457 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2905 22.87 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2933 22.705 5283468 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 122.0731 2.896 7409 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1414 13.181 6991989 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3328 22.274 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3341 22.331 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5948 25.672 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3203 22.786 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3177 22.476 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+ 267.0994 1.417 187790 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0965 1.786 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0863 2.096 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 252.0873 2.129 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0842 2.108 65058 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.0269 2.531 643798 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0691 0.903 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3936 23.261 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3958 22.872 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6984 28.101 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3473 23.063 65094 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0416 1.423 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0633 1.827 64956 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.1091 0.701 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0513 1.963 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0536 1.655 1662 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.058 2.508 61020 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 149.071 0.97 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0746 5.718 12292 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2537 20.766 92787 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0744 1.854 18189 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0748 2.531 688030 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0459 4.71 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0639 4.728 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0531 1.946 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0482 2.22 10243 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 251.102 2.783 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0898 4.524 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0899 4.53 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.814 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0597 4.078 1826 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0427 1.162 7405 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3549 24.572 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0746 5.723 385 ABRINE (CAS# 526-31-8); (M+H)+ 218.1035 3.558 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0633 3.019 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0317 2.534 96 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1168 3.911 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0545 0.922 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0965 1.77 60961 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 427.0294 0.936 6022 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 347.0653 1.17 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0632 0.977 6083 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0676 1.057 33576 AHBA (CAS# 76045-71-1); (M+H)+ 153.0416 1.426 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0482 1.429 5950 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0619 1.962 439507 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0641 1.655 439507 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2223 22.835 5280934 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.031 1.131 54670067 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1057 10.766 2266 BENZOIN (CAS# 119-53-9); (M+NA)+ 212.0852 13.145 667422 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.048 0.691 239 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1155 1.039 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.738 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0785 0.498 247 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2777 23.099 8343 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 189.1015 9.462 85082 CADAVERINE (CAS# 462-94-2); (M+NA)+ 102.1157 0.799 273 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3344 22.764 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1049 0.584 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1131 1.036 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2849 20.342 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3549 24.572 5997 CHOLINE (CAS# 62-49-7); M+ 104.1076 0.674 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0658 0.812 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2534 22.928 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1121 3.931 688597 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0273 1.06 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0951 0.509 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0974 0.729 9750 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.21 13.833 5754 CREATINE (CAS# 57-00-1); (M+H)+ 131.0695 0.694 586 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 488.1062 0.69 13804 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 179.0792 0.893 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 179.0807 0.9 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 179.0807 0.903 439213 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 179.0792 0.893 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 179.0807 0.903 3034366 DAMP (CAS# 653-63-4); (M+H)+ 331.0654 1.047 12599 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.11 5.145 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1458 22.786 2969 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 392.2901 21.696 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2911 21.755 222528 DESLORATADINE (CAS# 100643-71-8); (M+H)+ 310.1267 10.139 124087 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3367 24.146 439577 DGDP (CAS# 653-63-4); (M+H)+ 427.0266 1.038 439220 DGMP (CAS# 902-04-5); (M+H)+ 347.0635 1.345 6994968 EDTA (CAS# 60-00-4); (M+NA)+ 292.0909 1.173 6049 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2558 22.805 637517 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 61.0531 0.823 700 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 194.0561 7.646 445858 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 785.1583 6.401 643975 FOLIC ACID (CAS# 59-30-3); (M+H)+ 441.1404 5.928 6037 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 441.1389 5.934 6037 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0631 0.757 5984 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.0434 0.558 84740 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.0648 1.152 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0626 1.005 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2223 22.835 5280933 GDPGLUCOSE (CAS# ); (M+NA)+ 605.0755 1.492 644106 GDPMANNOSE (CAS# ); (M+H)+ 605.0759 0.964 18396 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0627 1.041 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0631 0.757 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0545 0.68 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0536 0.83 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.07 0.699 5961 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.152 1.365 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1542 1.367 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0324 1.656 79014 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 433.3218 21.674 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.0479 1.029 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0918 1.749 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.091 1.823 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 363.0544 0.986 6804 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0583 0.983 6804 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.059 4.773 464 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0585 5.721 1738 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0385 1.131 790 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 126.0424 0.814 96215 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0698 1.853 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 174.0788 5.498 397 INOSINE (CAS# 58-63-9); (M+H)+ 268.0821 1.717 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0811 1.832 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0946 1.616 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1252 13.194 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0849 2.23 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0853 2.229 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0584 0.966 99289 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1105 0.702 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1071 0.837 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.105 0.682 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0692 0.814 6274 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 141.0912 0.316 165271 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0858 3.651 16217285 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0946 1.616 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2284 20.737 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2298 20.897 5280492 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.3009 22.302 9903 MALATE (CAS# 636-61-3); (M+NA)+ 134.0203 1.099 222656 MELANIN (CAS# 8049-97-6); (M+H)+ 318.0665 1.192 6325610 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0511 1.026 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0788 0.922 94214 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1403 15.966 5281929 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0638 0.69 892 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 221.0888 0.875 446101 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1017 8.026 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.064 1.313 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 189.065 1.266 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0642 1.21 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0605 4.078 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0621 4.08 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0545 0.78 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0536 0.9 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0544 0.829 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0585 1.225 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0588 1.278 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.058 1.371 88064 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1053 7.173 75619 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 221.0888 0.902 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0907 1.063 35717 N-ACETYLPUTRESCINE (CAS# 18233-70-0); (M+H)+ 130.1105 0.572 122356 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1155 0.972 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0992 7.961 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0995 7.949 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0545 0.68 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0544 0.829 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.07 1.958 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0468 0.711 5570 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+ 244.226 0.785 916 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 203.1184 7.702 92180 NAD (CAS# 53-84-9); (M+2H)+2 663.1101 1.058 5893 NAD (CAS# 53-84-9); (M+H)+ 663.1104 1.037 5893 NAD (CAS# 53-84-9); (M+NA)+ 663.1088 1.048 5893 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0477 1.137 936 NICOTINE (CAS# 54-11-5); (M+H)+ 162.1141 1.301 157672 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0946 1.616 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0882 2.572 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.079 0.899 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0797 0.898 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.115 0.968 18230 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2564 22.527 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1253 1.246 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1542 1.367 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.152 1.365 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1155 1.039 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.335 21.335 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1086 3.276 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1108 3.272 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.065 4.515 4687 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0777 2.508 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0774 2.492 6140 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0788 0.922 164619 PROLINE (CAS# 147-85-3); (M+H)+ 115.0634 0.715 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0642 0.705 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2227 16.589 5280360 PURINE (CAS# 120-73-0); (M+H)+ 120.0432 1.401 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.0432 1.451 1044 PUTRESCINE (CAS# 110-60-1); (M+H)+ 88.1004 0.541 1045 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0579 1.089 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0596 2.095 1050 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0728 1.148 1054 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2446 22.155 79050 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1239 1.545 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1387 0.776 34755 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.048 0.695 1088 SERINE (CAS# 56-45-1); (M+H)+ 105.0419 1.041 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.103 0.724 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1578 0.579 1102 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0902 8.282 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1155 1.039 5988 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 483.3052 21.891 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.2971 21.653 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.3036 22.065 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3024 21.609 439763 THIAMIN (CAS# 59-43-8); M+ 265.1126 0.683 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0584 1.032 6288 THYMINE (CAS# 65-71-4); (M+H)+ 126.0427 1.729 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.17 1.28 638678 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)+ 192.0918 1.011 107963 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0308 1.391 14925 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 160.0994 3.842 1150 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0894 3.651 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0901 3.65 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 203.106 2.523 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0736 1.34 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0725 1.23 6057 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 607.0812 0.842 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.0862 1.502 445675 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 607.0784 1.191 445675 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2911 21.734 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.079 0.899 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0785 0.564 6287 VITAMIN B12 (CAS# 68-19-9); (M+2H)+2 1354.5598 7.005 118701016 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1354.5677 7.011 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0329 1.165 1188 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1121 3.931 449093 METABOLITES_END #END