#METABOLOMICS WORKBENCH araskind_20170619_130449 DATATRACK_ID:1013 STUDY_ID:ST000714 ANALYSIS_ID:AN001117 PROJECT_ID:PR000511 VERSION 1 CREATED_ON July 2, 2017, 12:58 pm #PROJECT PR:PROJECT_TITLE Young adult glioblastoma PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Effect of genetic lesions on glioblastoma PR:INSTITUTE University of Michigan PR:DEPARTMENT Neurosurgery PR:LABORATORY Castro Lab PR:LAST_NAME Castro PR:FIRST_NAME Maria PR:ADDRESS Ann Arbor, MI PR:EMAIL mariacas@umich.edu PR:PHONE 734-764-0850 #STUDY ST:STUDY_TITLE Effect of genetic lesions on glioblastoma (NP, NPA, NPAI, NS) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The cells in this experiment are primary cells derived from tumors with various ST:STUDY_SUMMARY genetic lesions. The purpose of this experiment is to determine the effect of ST:STUDY_SUMMARY the genetic lesion IDH1m (mutant isocitrate dehydrogenase) on the metabolic ST:STUDY_SUMMARY state of the cell. Four replicates of NPA versus four replicates of NPAI ST:STUDY_SUMMARY suspension cell neurospheres will be compared in an untargeted manner to ST:STUDY_SUMMARY identify all possible metabolic differences between the two types of genetic ST:STUDY_SUMMARY lesions. 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 2 ST:TOTAL_SUBJECTS 1 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0014782 S00022549 IDh1 mutation:NPA SUBJECT_SAMPLE_FACTORS SU0014782 S00022550 IDh1 mutation:NPA SUBJECT_SAMPLE_FACTORS SU0014782 S00022551 IDh1 mutation:NPA SUBJECT_SAMPLE_FACTORS SU0014782 S00022552 IDh1 mutation:NPA SUBJECT_SAMPLE_FACTORS SU0014782 S00022553 IDh1 mutation:NPAI SUBJECT_SAMPLE_FACTORS SU0014782 S00022554 IDh1 mutation:NPAI SUBJECT_SAMPLE_FACTORS SU0014782 S00022555 IDh1 mutation:NPAI SUBJECT_SAMPLE_FACTORS SU0014782 S00022556 IDh1 mutation:NPAI #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00022549 S00022550 S00022551 S00022552 S00022553 S00022554 S00022555 S00022556 Factors IDh1 mutation:NPA IDh1 mutation:NPA IDh1 mutation:NPA IDh1 mutation:NPA IDh1 mutation:NPAI IDh1 mutation:NPAI IDh1 mutation:NPAI IDh1 mutation:NPAI 16:0-18:0 PC (M+CL)- 85426 80852 129537 269142 306458 18:0 LYSO-PE (M-H)- 93169 135479 74752 56688 26297 20933 63419 54138 2-DEOXY-D-GLUCOSE (M+CL)- 4713 4025 206467 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 11983 18147 9672 12479 2-METHYLMALEIC ACID (M-H)- 19281 16816 19892 18157 22927 15172 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 107487 151348 87553 95933 38932 38064 63017 53213 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 32758 24125 48837 13793 8042 21775 21011 4-ACETAMIDOBUTANOIC ACID (M-H)- 12255 12910 9005 3117 4-NITROPHENOL (M-H)- 54500 49395 48112 50175 48834 48778 51191 52717 5'-METHYLTHIOADENOSINE (M+CL)- 89822 131992 77751 85832 55296 80637 44836 50625 5-OXOPROLINE (M-H)- 10400000 7680567 10200000 6081552 6394918 6823252 4681707 4466797 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 4363 7427 3725 4837 4865 3737 14907 15643 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 268517 355551 282458 369234 309538 273200 433438 610434 ADIPIC ACID (M-H)- 9983 ADP-RIBOSE (M-H)- 3492 7154 7999 ARACHIDIC ACID (M-H)- 34003 24777 24210 27681 28910 20371 34945 34490 ARACHIDONIC ACID (M-H)- 196377 331932 233826 182397 185022 181918 324662 249699 ASPARTIC ACID (M-H)- 24985 10525 31010 55635 99369 AZELAIC ACID (M-H)- 78294 31863 32060 47224 43309 31744 47973 35539 BEHENIC ACID (M-H)- 9876 7070 8305 8613 5952 4793 8032 7347 BENZOIC ACID #2 (M-H)- 17799 6709 8484 11799 10741 BENZOIC ACID (M-H)- 10821 9991 8922 8382 9483 7842 10944 9691 BIOTIN (M-H)- 12485 17235 11477 13072 8797 10563 10018 9607 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 10017 17095 11962 10333 CIS-11-EICOSENOIC ACID (M-H)- 281764 558698 357563 367939 134154 134651 454127 385732 CITRIC ACID (M-H)- 176171 208488 60717 86674 59298 133148 141090 249867 CREATINE (M-H)- 1699 CYSTEIC ACID (M-H)- 6674 CYTIDINE (M-H)- 66678 77128 29590 8881 10314 20400 10555 CYTIDINE 5'-DIPHOSPHOCHOLINE (2M-H)- 1503 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 13532 16492 15762 12000 15869 21280 17822 19119 D-GLUCOSE 6-PHOSPHATE (M-H)- 144431 110187 117679 164071 169158 129342 145891 166794 DECANOIC ACID (M-H)- 3655 3843 3076 5555 DEOXYCHOLIC ACID (M-H)- 153544 42325 DEOXYURIDINE (M+CL)- 182027 203793 142368 182616 53881 55090 85257 72643 DIHYDROOROTIC ACID (M-H)- 1506 4682 5360 8025 7140 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 710662 560568 658031 572389 580645 439030 827266 755404 EDTA (M-H)- 4052 10755 4499 7439 1099 EPIBRASSINOLIDE [ISTD] (M+CL)- 71136 74857 75902 73060 69173 76927 81690 76503 ERUCIC ACID (M-H)- 96531 116588 100477 99594 88526 69189 117108 106963 ETHANOLAMINE PHOSPHATE (M-H)- 37498 103078 80285 108680 105695 FUMARIC ACID (2M-H)- 6338 6162 9603 14709 10199 9722 FUMARIC ACID (M-H)- 289652 158287 215543 179184 524878 372787 239526 495612 GDPMANNOSE (M-H)- 1544 GLUCONIC ACID (M-H)- 173344 249149 82535 80406 66908 40616 126680 131626 GLUCOSE (M+CL)- 5040193 3542990 2680567 2976827 952373 3766525 4292632 4389985 GLUCURONIC ACID (M-H)- 1435 1287 1175 GLUTAMIC ACID (M-H)- 1020829 1030072 487855 169442 291033 672793 1775615 1668576 GLUTARIC ACID (M-H)- 10064 10588 11411 9059 11408 GLUTATHIONE (OXIDIZED) (M-H)- 2989929 1959146 2428103 2765168 2567083 2788410 4107722 3628156 GLYCEROL 2-PHOSPHATE (M-H)- 14148 9210 14076 37849 49469 36915 GLYCEROL MYRISTATE (M+CL)- 1269 GLYCINE (M-H)- 3686 GUANOSINE (M-H)- 2961 8815 5305 1519 HEPTADECANOIC ACID (M-H)- 57801 37611 37761 30093 29541 31640 36238 37951 HOMOSERINE (M-H)- 68514 77075 39757 25096 30523 53049 102047 93832 HOMOVANILLIC ACID (2M-H)- 3508 3854 1811 3256 4235 4699 4178 4284 HYODEOXYCHOLIC ACID (M-H)- 1597126 974228 341197 1428962 872027 1231373 1356301 1484296 HYPOXANTHINE (M-H)- 1637 70673 27783 35659 34377 59594 60007 63873 INOSINE (M-H)- 63807 223684 97127 214159 55027 84492 155435 140108 ISOLEUCINE (M-H)- 248635 789232 364414 620828 480373 567806 L-ARGININE (M-H)- 1059 L-HISTIDINE (M-H)- 22069 31646 26462 19598 22159 29057 26555 26308 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 1204491 1150257 1297337 1203036 1287023 1339696 1496530 1372715 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 405862 343558 336680 380437 387772 338962 450350 413396 LAURIC ACID (M-H)- 15148 16027 15104 15417 15962 13124 18800 13657 LINOLEIC ACID (M-H)- 126534 227236 174928 132674 142940 122607 209162 135129 MALEIC ACID (M-H)- 270841 138326 125628 114682 106155 245184 MALIC ACID (M-H)+[-H2O] 233748 204067 209426 158515 117642 130555 235203 293295 MALIC ACID (M-H)- 2763742 2789868 4135069 2178298 4329454 1761003 6767040 1313902 MANNITOL (M-H)- 26367 29210 9207 METHIONINE (M-H)- 23098 20064 23632 21469 MYRISTIC ACID (M-H)- 82588 95846 96956 94757 89561 90581 86795 79426 MYRISTOLEIC ACID (M-H)- 3294 4486 3620 4010 1552 4512 2781 N-ACETYL--GLUTAMIC ACID (M-H)- 24995 55587 43813 43269 40196 38438 67365 N-ACETYL-D-GLUCOSAMINE (M+CL)- 26291 33109 16048 8496 19478 16741 27421 24371 N-ACETYL-DL-METHIONINE (M-H)- 21966 34633 20594 27101 12843 14063 22003 20106 N-ACETYL-DL-SERINE (M-H)- 287466 369806 132856 N-ACETYL-L-ALANINE (M-H)- 142755 159712 105725 113114 52868 48095 79097 65397 N-ACETYL-L-LEUCINE (M-H)- 3113 3940 3756 N-ACETYL-L-PHENYLALANINE (M-H)- 1945 2729 3358 N-ACETYLNEURAMINIC ACID (M-H)- 319202 440287 13947 117155 222340 294731 337960 424683 N-ALPHA-ACETYL-L-ASPARAGINE (M-H)- 2015 2733 1378 NAD (M-H)- 25693 29067 20389 16579 26520 30138 13435 8510 NERVONIC ACID (M-H)- 24286 32495 24471 31309 7954 6872 13876 12859 NONANOIC ACID (M-H)- 25804 8619 4933 8423 6483 11274 8018 O-SUCCINYL-L-HOMOSERINE (M-H)- 178033 302341 149979 272030 126662 124344 154026 162996 OLEIC ACID (M-H)- 2896235 3547219 2557134 2210384 775944 821608 2177950 2084798 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 2547 3526 OROTIC ACID (M-H)- 2776 9906 7431 4351 9280 29601 42769 28406 OXALOACETIC ACID (M-H)-[-H2O] 770580 729693 754069 772041 790481 794071 723192 778660 PALMITIC ACID (M-H)- 452809 498631 486892 406190 371717 369859 471084 397514 PALMITOLEIC ACID (M-H)- 155001 253215 190103 157617 122161 106687 217216 152678 PANTOTHENIC ACID (M+CL)- 26420 35624 22144 26073 22501 28641 41025 35967 PANTOTHENIC ACID (M-H)- 923089 1124349 823769 902825 858668 966453 1435223 1233065 PHENYLALANINE (M-H)- 1007497 1391280 934911 1042031 766714 758411 1122105 927807 PHYTANIC ACID (M-H)- 19790 25217 19481 20058 12393 12206 22473 19864 PIMELIC ACID (M-H)- 2035 PROPENOIC ACID (M-H)- 44886 26328 19551 22375 45467 34375 32973 34522 RETINOIC ACID (M-H)- 7563 1778 1296 RIBOFLAVIN (M+CL)- 3045 4438 2275 2849 RIBOFLAVIN (M-H)- 6188 8925 5303 6191 3656 4721 2921 4220 RIBOSE (M+CL)- 2160 2010 2535 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 9922 22314 6597 12837 6768 6911 7571 9702 SALICYLATE #2 (M-H)- 1941 4931 3750 2103 1072 SEBACIC ACID (M-H)- 11470 7904 8485 9622 7992 7305 9700 9185 SERINE (M-H)- 2402 1965 2385 3124 3373 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 285609 335389 120363 122959 39527 31864 102064 101080 STEARIC ACID (M-H)- 583940 503382 469539 481914 451769 394570 479236 428015 SUBERIC ACID (M-H)- 21740 9454 10342 15841 12516 10652 14579 10943 SUCCINIC ACID (M-H)- 3138445 4239742 2943769 3547302 2528812 2956788 3995518 3505392 SUCROSE (M+CL)- 9434 7107 THYMIDINE (M+CL)- 324484 432831 277678 383407 178637 232628 295306 272804 THYMIDINE (M-H)- 90036 112829 83759 109661 57956 71075 92086 82328 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 10121 23066 12283 17846 16078 27869 34817 37411 THYMINE (M-H)- 2218 7895 3991 6561 4829 6958 TRANS-ACONITIC ACID (M-H)- 167369 151600 191630 162912 335445 185147 472552 408967 TRICARBALLYLIC ACID (M-H)- 28188 3676 5219 TRIDECANOIC ACID (M-H)- 3488 5246 3974 TRYPTOPHAN (2M-H)- 9257 16377 7773 9104 5268 9719 7387 TRYPTOPHAN (M-H)- 506879 628339 494090 507094 435283 453193 598297 506823 TYROSINE (M-H)- 277290 349322 171912 157620 292743 274792 251726 249425 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 1033933 1355987 1394622 909014 1312299 1671818 1535781 1369328 URIDINE (M+CL)- 97703 50634 56676 67978 23555 21676 27542 26664 URIDINE (M-H)- 41183 75007 86830 49751 34049 70702 103690 84324 URIDINE-5-MONOPHOSPHATE (M-H)- 121103 120157 128390 135874 189026 193656 335489 108824 VALINE (M-H)- 22181 30473 27655 27971 21807 28173 21858 20141 XANTHINE (M-H)- 37987 94597 32462 61694 10881 13067 4962 ZEATIN [ISTD] (M+CL)- 177436 176176 171266 172833 170190 180296 179860 177332 ZEATIN [ISTD] (M-H)- 372116 381180 363961 356429 344911 359762 380161 359659 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 16:0-18:0 PC (M+CL)- 761.5976 25.44 18631368 18:0 LYSO-PE (M-H)- 481.3163 22.66 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.0685 0.84 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0622 3.47 853180 2-METHYLMALEIC ACID (M-H)- 130.0261 1.81 643798 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0582 3.8 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0522 1.62 1662 4-ACETAMIDOBUTANOIC ACID (M-H)- 145.073 1.79 18189 4-NITROPHENOL (M-H)- 139.0268 7.04 980 5'-METHYLTHIOADENOSINE (M+CL)- 297.0892 4.54 439176 5-OXOPROLINE (M-H)- 129.0427 1.15 7405 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 347.0593 1.01 6083 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.0622 1.01 6083 ADIPIC ACID (M-H)- 146.0585 3.5 196 ADP-RIBOSE (M-H)- 559.0675 0.89 33576 ARACHIDIC ACID (M-H)- 312.3027 23.62 10467 ARACHIDONIC ACID (M-H)- 304.2403 22.75 444899 ASPARTIC ACID (M-H)- 133.0372 0.68 5960 AZELAIC ACID (M-H)- 188.1048 10.69 2266 BEHENIC ACID (M-H)- 340.3334 24.1 8215 BENZOIC ACID #2 (M-H)- 122.0367 8.25 243 BENZOIC ACID (M-H)- 122.0364 4.97 243 BIOTIN (M-H)- 244.0883 6.24 11966127 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 643.5025 23.27 46891735 CIS-11-EICOSENOIC ACID (M-H)- 310.2879 23.3 5282768 CITRIC ACID (M-H)- 192.0268 1.06 311 CREATINE (M-H)- 131.0687 0.72 586 CYSTEIC ACID (M-H)- 187.0187 0.73 72886 CYTIDINE (M-H)- 243.0838 0.72 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (2M-H)- 488.1076 0.61 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 488.1093 0.74 13804 D-GLUCOSE 6-PHOSPHATE (M-H)- 260.0304 0.81 5958 DECANOIC ACID (M-H)- 172.1464 19.84 2969 DEOXYCHOLIC ACID (M-H)- 392.2924 21.71 222528 DEOXYURIDINE (M+CL)- 228.0748 1.67 13712 DIHYDROOROTIC ACID (M-H)- 158.03 0.75 1149667 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 691.5157 24.63 445468 EDTA (M-H)- 292.0939 1.19 6049 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.345 19.81 115196 ERUCIC ACID (M-H)- 338.3184 23.69 5281116 ETHANOLAMINE PHOSPHATE (M-H)- 141.0188 0.82 1015 FUMARIC ACID (2M-H)- 116.0113 1.28 444972 FUMARIC ACID (M-H)- 116.0108 1.28 444972 GDPMANNOSE (M-H)- 605.0879 0.86 18396 GLUCONIC ACID (M-H)- 196.0581 0.72 10690 GLUCOSE (M+CL)- 180.0649 0.7 5793 GLUCURONIC ACID (M-H)- 194.0421 0.73 94715 GLUTAMIC ACID (M-H)- 147.0537 0.69 33032 GLUTARIC ACID (M-H)- 132.0419 2.04 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1528 1.37 65359 GLYCEROL 2-PHOSPHATE (M-H)- 172.0145 0.79 2526 GLYCEROL MYRISTATE (M+CL)- 302.2487 22.19 79050 GLYCINE (M-H)- 75.0323 0.69 750 GUANOSINE (M-H)- 283.0899 1.86 6802 HEPTADECANOIC ACID (M-H)- 270.2556 23 10465 HOMOSERINE (M-H)- 119.0577 0.69 12647 HOMOVANILLIC ACID (2M-H)- 182.0589 5.69 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2957 22.84 5283820 HYPOXANTHINE (M-H)- 136.0367 1.11 790 INOSINE (M-H)- 268.0812 1.86 6021 ISOLEUCINE (M-H)- 131.0941 1.54 6306 L-ARGININE (M-H)- 174.1116 0.66 6322 L-HISTIDINE (M-H)- 155.0692 0.66 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0842 3.65 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0447 5.34 227 LAURIC ACID (M-H)- 200.1775 21.79 3893 LINOLEIC ACID (M-H)- 280.2403 22.77 5280450 MALEIC ACID (M-H)- 116.0108 1.12 444266 MALIC ACID (M-H)+[-H2O] 134.0225 0.78 222656 MALIC ACID (M-H)- 134.0219 0.81 222656 MANNITOL (M-H)- 182.0771 0.73 6251 METHIONINE (M-H)- 149.049 0.85 6137 MYRISTIC ACID (M-H)- 228.2088 22.5 11005 MYRISTOLEIC ACID (M-H)- 226.1933 22.09 5281119 N-ACETYL--GLUTAMIC ACID (M-H)- 189.0629 1.31 185 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0909 0.72 446101 N-ACETYL-DL-METHIONINE (M-H)- 191.0612 4.01 448580 N-ACETYL-DL-SERINE (M-H)- 147.0527 0.84 65249 N-ACETYL-L-ALANINE (M-H)- 131.0581 1.51 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1045 7.08 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0887 7.63 74839 N-ACETYLNEURAMINIC ACID (M-H)- 309.1062 0.72 444885 N-ALPHA-ACETYL-L-ASPARAGINE (M-H)- 174.0622 0.76 99715 NAD (M-H)- 663.1085 1.08 5893 NERVONIC ACID (M-H)- 366.3498 24.17 5281120 NONANOIC ACID (M-H)- 158.1304 18.33 8158 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0738 1.04 439406 OLEIC ACID (M-H)- 282.2565 22.98 445639 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 216.1723 17.02 79034 OROTIC ACID (M-H)- 156.0165 0.76 967 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.62 970 PALMITIC ACID (M-H)- 256.2406 22.9 985 PALMITOLEIC ACID (M-H)- 254.2248 22.63 445638 PANTOTHENIC ACID (M+CL)- 219.1096 3.22 6613 PANTOTHENIC ACID (M-H)- 219.1109 3.22 6613 PHENYLALANINE (M-H)- 165.079 2.51 6140 PHYTANIC ACID (M-H)- 312.2997 23.29 10380830 PIMELIC ACID (M-H)- 160.0731 5.65 385 PROPENOIC ACID (M-H)- 72.0208 1.28 6581 RETINOIC ACID (M-H)- 300.2102 22.31 444795 RIBOFLAVIN (M+CL)- 376.1405 7.65 493570 RIBOFLAVIN (M-H)- 376.1394 7.66 493570 RIBOSE (M+CL)- 150.0535 0.72 5779 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.121 1.58 439155 SALICYLATE #2 (M-H)- 138.0329 8.15 338 SEBACIC ACID (M-H)- 202.1203 12.93 5192 SERINE (M-H)- 105.0422 0.66 617 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 257.1033 0.72 439285 STEARIC ACID (M-H)- 284.272 23.22 5281 SUBERIC ACID (M-H)- 174.0886 8.19 10457 SUCCINIC ACID (M-H)- 118.0267 1.31 1110 SUCROSE (M+CL)- 342.123 0.73 5988 THYMIDINE (M+CL)- 242.0905 2.77 5789 THYMIDINE (M-H)- 242.09 2.77 5789 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 322.0573 1.55 12803287 THYMINE (M-H)- 126.0424 1.73 1135 TRANS-ACONITIC ACID (M-H)- 174.0162 1.19 444212 TRICARBALLYLIC ACID (M-H)- 176.0313 1.34 14925 TRIDECANOIC ACID (M-H)- 214.1925 22.2 12530 TRYPTOPHAN (2M-H)- 204.0873 3.64 6305 TRYPTOPHAN (M-H)- 204.0894 3.65 6305 TYROSINE (M-H)- 181.0735 1.38 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 607.0822 0.85 23724461 URIDINE (M+CL)- 244.0709 1.31 6029 URIDINE (M-H)- 244.0696 1.39 6029 URIDINE-5-MONOPHOSPHATE (M-H)- 324.0334 0.86 6030 VALINE (M-H)- 117.0784 0.83 6287 XANTHINE (M-H)- 152.0331 1.17 1188 ZEATIN [ISTD] (M+CL)- 219.1118 3.95 449093 ZEATIN [ISTD] (M-H)- 219.112 3.95 449093 METABOLITES_END #END