#METABOLOMICS WORKBENCH araskind_20170619_130449 DATATRACK_ID:1013 STUDY_ID:ST000714 ANALYSIS_ID:AN001118 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 POSITIVE #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 1-METHYLXANTHINE (M+H)+ 2194863 2965225 2071703 2295232 1831000 1719089 2102469 1842038 1-METHYLXANTHINE (M+NA)+ 23200 30617 22491 19114 18879 19332 25768 20283 10-HYDROXYDECANOIC ACID (M+NA)+ 16795 6106 18544 22604 16:0 LYSO PC (M+H)+ 1436251 3553557 1188338 1248362 579236 557899 1636154 850293 16:0 LYSO PC (M+NA)+ 366826 438916 370789 402658 335573 314266 505136 389504 16:0-18:0 PC (M+H)+ 84931 1007964 1018738 740840 16:0-18:0 PC (M+NA)+ 10641 5785 5658 8719 3701 18:0 LYSO-PE (2M+H)+ 5977 7531 4741 18:0 LYSO-PE (2M+NA)+ 25284 18:0 LYSO-PE (M+H)+ 32756 61137 29069 31620 18950 15886 36050 22225 18:0 LYSO-PE (M+NA)+ 60378 82543 43158 61224 42966 31080 70196 53512 2'-DEOXYINOSINE (M+NA)+ 13010 5957 10558 9508 20:0 LYSO PC (M+H)+ 3935 20146 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 39942 39361 40016 32760 41405 44809 45607 44467 3-METHOXYTYROSINE (M+H)+ 1930 5136 9353 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 24395 10749 21216 10495 9402 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 65052 66835 66179 65055 59859 76517 63066 59616 5'-METHYLTHIOADENOSINE (M+H)+ 687835 1233490 683948 813779 452206 633002 323274 402606 5'-METHYLTHIOADENOSINE (M+NA)+ 61874 102314 64742 65209 45704 56310 31760 35927 5-AMINOPENTANOIC ACID (M+H)+ 4792213 5277569 4895364 5040866 4034895 4107763 5015293 4386583 5-OXOPROLINE (M+H)+ 4677124 4828992 4569974 3157085 3457054 3480544 3310850 2487201 5-OXOPROLINE (M+NA)+ 1028351 815746 863342 818711 661284 677326 546452 552670 ACETYLCARNITINE (M+H)+ 408732 641815 368017 445260 389052 262188 439192 393706 ADENINE (M+H)+ 13671 14478 ADENOSINE (M+H)+ 85429 66626 41843 72979 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 133952 16432 27672 44392 107264 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 5586 12371 7484 10533 20862 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 660281 924965 579873 739559 582108 622597 1101772 1453114 ALPHA-TOCOPHEROL (M+H)+ 242898 244366 182152 308660 271770 301963 245391 302421 ASPARTIC ACID (M+H)+ 4654 5108 ASPARTIC ACID (M+NA)+ 3274 2470 2606 AZELAIC ACID (M+H)+ 2756 6370 1855 1082 1468 AZELAIC ACID (M+H)+[-H2O] 27942 14004 38992 18557 26432 23512 17891 17579 AZELAIC ACID (M+NA)+ 63315 31840 89814 40940 58876 52061 47197 39339 BIOTIN (M+H)+ 12923 19570 13014 14714 10200 11727 11469 8928 BIOTIN (M+H)+[-H2O] 1332 BIOTIN (M+NA)+ 9784 29086 19968 13684 7542 3048 9369 5515 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 122223 108327 99705 117375 94046 103794 112673 105506 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 257627 262762 164896 211643 228380 154773 290213 229889 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 11387 5469 3888 CALCIDIOL (M+H)+[-H2O] 13366 24121 26446 42538 33503 CARNITINE (M+H)+ 1285379 1381130 1213837 1327395 858012 873916 918704 909459 CHOLESTEROL (M+H)+[-H2O] 199528 127707 228638 212587 231850 210783 156368 207019 CHOLINE M+ 2029393 1607749 2054030 1860585 1847663 1894912 2268816 2079377 CHOLINE PHOSPHATE (M+H)+ 802566 63120 4492820 4436204 5668988 1146899 5296864 CHOLINE PHOSPHATE (M+NA)+ 115315 90752 64426 92595 58555 62445 105856 89924 CITRIC ACID (M+NA)+ 1074 CORTICOSTERONE (M+H)+ 9914 6355 7579 3829 5940 CORTICOSTERONE (M+NA)+ 13307 19314 14104 14083 8478 9291 8782 9233 CORTISOL 21-ACETIC ACID (M+H)+ 2428 CREATINE (M+H)+ 27377 26298 118036 112484 CYTIDINE (2M+H)+ 7097 2861 3160 9218 CYTIDINE (M+H)+ 16648 38736 35175 66103 56797 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 24269 37986 27953 25954 26838 38883 29166 39498 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 2119 4448 3021 4457 2183 2976 4430 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 7122 9016 8869 8338 7532 9242 6550 8835 CYTOSINE (M+H)+ 24636 23396 15242 25007 41771 29465 36792 CYTOSINE (M+NA)+ 62905 72562 DEBRISOQUIN (M+H)+ 1274 DECANOIC ACID (2M+H)+ 2058 1234 DECANOIC ACID (2M+NA)+ 21315 13511 16779 16450 18024 14239 19918 21367 DEOXYCHOLIC ACID (M+NA)+ 7216 14374 28437 DEOXYCYTIDINE (M+H)+ 7125 3433 7518 4436 DEOXYURIDINE (M+NA)+ 11891 2551 DESMOSTEROL (M+H)+[-H2O] 86749 86004 80396 90345 191284 190061 255047 231152 DGDP (M+H)+ 4050 7546 DIETHANOLAMINE (M+H)+ 8392 5278 5967 8591 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 29293 9704 28910 17517 61275 58628 42934 51997 DOXYLAMINE (M+H)+ 12367 13140 13165 11487 13443 16428 10704 10481 ERYTHRITOL (M+NA)+ 9438 11882 16613 14315 10866 ETHANOLAMINE (M+NA)+ 36828 35005 31852 ETHANOLAMINE PHOSPHATE (M+H)+ 108406 285082 218231 290937 328106 ETHANOLAMINE PHOSPHATE (M+NA)+ 10713 FERULATE #2 (M+H)+ 2239 5602 4612 4712 3298 2588 3413 3339 FOLIC ACID (M+H)+ 16286 23379 13162 24660 28758 28941 12967 11339 GAMMA-LINOLENIC ACID (M+NA)+ 8472 6178 8938 10164 10775 9199 10100 9884 GLUCOSE (2M+NA)+ 12035 12929 12641 16919 15688 6101 GLUCOSE (M+NA)+ 599111 370009 553491 615840 615810 537819 263004 127044 GLUTAMIC ACID (M+H)+[-H2O] 251557 GLUTATHIONE OXIDIZED (M+H)+ 2909939 2447404 2830529 3094925 3321710 3282789 4878780 4357883 GLUTATHIONE OXIDIZED (M+H2)+2 14300000 9204585 13600000 14400000 16000000 16700000 19700000 18700000 GLYCEROL MYRISTATE (M+H)+ 8764 6516 7071 9484 6714 5816 6209 7658 GLYCEROL MYRISTATE (M+H)+[-H2O] 5702 8646 3525 9359 5461 3090 6107 8184 GLYCEROL MYRISTATE (M+NA)+ 80473 54932 63296 83190 66256 55742 70428 74342 GUANINE (M+H)+ 10851 9848 15093 14327 20705 26638 25930 GUANOSINE (M+H)+ 29557 63132 29152 48190 11770 11909 19169 29285 GUANOSINE 5'-PHOSPHATE (M+H)+ 11362 12321 17784 12316 11970 14785 23861 HEXANOYLCARNITINE (*) M+ 47169 76086 50626 53066 36818 54246 61403 57149 HYPOXANTHINE (M+H)+ 502654 783204 394303 156324 676386 989595 966412 HYPOXANTHINE (M+NA)+ 23630 28083 34593 56904 43725 INOSINE (M+H)+ 4899 98014 29341 80180 135185 INOSINE 5'-PHOSPHATE (M+NA)+ 1433 2416 ISO-BUTYRYLCARNITINE (*) (M+H)+ 2984822 4729773 2768308 3527846 1263500 1548555 1804302 1554490 ISOLEUCINE (M+H)+ 50400000 61500000 49400000 52300000 43700000 43200000 48700000 44300000 ISOLEUCINE (M+NA)+ 120572 152149 127426 131692 116578 100489 113545 101487 ISOVALERYLCARNITINE (*) (M+H)+ 10806 14860 3707 12275 KYNURENINE (M+H)+ 5508 L-ARGININE (M+H)+ 11428 13308 10183 20642 19054 20510 6526 L-ARGININE (M+NA)+ 1911 3518 1454 2814 3611 3848 L-HISTIDINE (M+H)+ 28231 16546 63485 27638 25825 36314 18848 16695 L-HISTIDINE (M+NA)+ 4084 4241 4429 3141 4774 3504 2245 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 11700000 12200000 12800000 12300000 12900000 12500000 13400000 12300000 LANOSTEROL (M+NA)+ 20009 23581 18443 LUMICHROME (M+NA)+ 4635 5482 1211 3480 2118 2786 1168 1174 LYSINE (M+H)+ 10881 12494 10471 12972 18462 21360 6937 9735 LYSINE (M+NA)+ 1410 1732 1188 2139 2546 MALIC ACID (M+NA)+ 78962 48663 59620 68293 87215 68475 67731 METHIONINE (M+H)+ 3973075 4615644 3867396 4136725 3602176 3349517 816616 3623260 METHYL BETA-D-GALACTOSIDE (M+NA)+ 4272 2479 N-ACETYL-ASPARTIC ACID (M+NA)+ 18538 18543 14196 18437 N-ACETYL-D-GLUCOSAMINE (M+H)+ 21007 13122 13612 17826 6719 8342 7415 5828 N-ACETYL-DL-METHIONINE (M+H)+ 10863 20407 10278 18354 6419 3754 4807 8073 N-ACETYL-DL-METHIONINE (M+NA)+ 14326 29634 17040 22296 10420 9933 17052 14912 N-ACETYL-DL-SERINE (M+H)+[-H2O] 3896823 3252901 2619374 4736567 1731716 251557 N-ACETYL-GLUTAMIC ACID (M+H)+ 1669 2385 3404 11316 N-ACETYL-GLUTAMIC ACID (M+NA)+ 5210 8680 6741 8671 7923 N-ACETYL-L-LEUCINE (M+NA)+ 4167 5971 1731 4700 3923 3625 N-ACETYL-L-PHENYLALANINE (M+H)+ 1884 4814 3545 5365 3565 N-ACETYL-L-PHENYLALANINE (M+NA)+ 6260 9921 7595 9580 N-ACETYLNEURAMINIC ACID (M+H)+ 396830 659749 646754 381442 552996 544632 434197 545080 N-ACETYLNEURAMINIC ACID (M+NA)+ 40864 45615 44128 35551 33458 39521 24612 29041 N-ACETYLPUTRESCINE (M+H)+ 111526 135069 127772 161330 47429 N-CYCLOHEXYLFORMAMIDE (M+H)+ 61591 52143 40249 55164 45031 49129 48970 56508 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 32926 26529 25416 28183 25687 25860 27524 30665 N-METHYL-ASPARTIC ACID (M+NA)+ 56808 18952 25069 49380 60925 17000 NAD (M+2H)+2 43550 43687 39727 38387 36022 40557 19862 NAD (M+H)+ 72200 157193 69767 63645 77129 97827 18317 26612 NAD (M+NA)+ 5402 2283 2839 2638 4241 NICOTINAMIDE (M+H)+ 2450098 11000000 6907793 10100000 2933167 2890087 8733147 8688476 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M+H)+ 11792 8221 NONANOIC ACID (M+NA)+ 7819 3672 3944 2656 4019 3745 NORADRENALINE (M+H)+ 128285 195159 183108 190436 251254 272796 221097 202543 O-PHOSPHO-DL-SERINE (M+H)+ 6541 13873 35547 33554 22477 4561 1656 24531 O-PHOSPHO-DL-SERINE (M+NA)+ 14039 8144 12300 14305 15308 13857 22681 OCTACOSANOIC ACID (M+H)+ 3985 3500 5048 1165 2979 OCTANOYLCARNITINE (*) (M+H)+ 6566 5421 4592 7276 OLEAMIDE (M+H)+ 103050 56691 79231 83098 85902 101488 88917 99663 OLEAMIDE (M+NA)+ 66948 59587 62943 67032 64398 62996 77862 OLEIC ACID (M+H)+ 5423 5631 7990 4661 6084 13397 9551 3652 OLEOYL-GLYCEROL (M+H)+ 19088 40508 27576 31150 9935 28925 23710 OLEOYL-GLYCEROL (M+NA)+ 194454 303322 197353 322230 107224 77582 256551 215942 PANTOTHENIC ACID (M+H)+ 1129674 1383482 1030771 1130039 1110549 1155413 1568669 1346926 PANTOTHENIC ACID (M+NA)+ 893035 1095646 830464 905029 865811 882795 1229154 1045587 PHENYLALANINE (M+H)+ 488277 497242 558236 526645 599474 426759 499873 450124 PIPECOLIC ACID (M+NA)+ 7016 16772 10898 PROLINE (M+H)+ 9550213 12900000 8591998 10800000 5213350 5224986 6136908 6793734 PROLINE (M+NA)+ 58401 72939 16267 9904 26018 PROTOPORPHYRIN (M+H)+ 4747 9385 4243 4984 1308 1100 8591 6073 PUTRESCINE (M+H)+ 10355 11860 5137 8238 2854 3938 PUTRESCINE (M+NA)+ 2871 2136 PYRIDOXAL (M+H)+ 12229 3930 PYRIDOXINE (M+H)+ 1080564 2013239 1275321 1502092 1050926 1056834 1143742 735561 RIBITOL (M+NA)+ 2579 2171 RIBOFLAVIN (M+H)+ 44640 68090 43465 51642 35206 35047 30510 27405 RIBOFLAVIN (M+NA)+ 16590 31414 17307 21290 13056 12511 11396 10474 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 53794 59498 36205 56203 49656 49608 57556 56381 SEBACIC ACID (M+H)+[-H2O] 4207 3139 6759 2839 3183 SEBACIC ACID (M+NA)+ 8230 5167 8652 2359 4948 6275 2937 5027 SELENOMETHIONINE (M+H)+ 1804 4067 2487 SERINE (M+H)+ 50220 39561 44948 43963 22767 25736 26971 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 3285210 3996046 3122423 3445324 1082059 1024551 1257526 1311734 SPERMIDINE (M+H)+ 34145 40467 46732 18924 19208 66638 14430 55243 SPHINGOSINE (M+H)+ 11215 26749 6918 19854 SUBERIC ACID (M+H)+[-H2O] 10145 5716 SUBERIC ACID (M+NA)+ 21556 9553 28481 11768 17581 13668 16031 9938 TAUROLITHOCHOLIC ACID (M+NA)+ 2906 THIAMIN M+ 89721 146469 134913 121113 125197 167408 63586 96233 THIAMIN M+[-C6H9NOS] 2451 9615 THREONINE (M+H)+[-H2O] 100618 159567 137590 THROMBOXANE B2 (M+NA)+ 3046 3290 5058 5220 1381 6685 7180 THYMIDINE (M+NA)+ 123847 129625 120515 148674 102718 109547 149818 132466 TRIMETHYLAMINE (M+H)+ 1763 1238 3206 TRYPTOPHAN (M+H)+ 3099367 4732570 2880938 3217270 2362222 2314445 2973817 2522403 TRYPTOPHAN (M+NA)+ 57394 76247 56739 57517 49968 59305 51678 TYROSINE (M+H)+ 5527643 7296451 5682595 5746222 4851291 4695191 5740198 4591448 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 24968 25253 48593 40408 32476 32077 19474 25029 URACIL (M+H)+ 144908 55582 54635 127618 158809 76864 67041 URIDINE (M+H)+ 10137 14113 12244 19630 11093 19412 19758 33460 URIDINE (M+NA)+ 25310 22626 14657 15118 22385 19547 28579 URIDINE-5-MONOPHOSPHATE (2M+H)+ 1515 URIDINE-5-MONOPHOSPHATE (M+H)+ 28067 26308 39362 32300 28209 26803 80899 VALINE (M+H)+ 4298287 5349383 3952379 5040866 3985072 3657239 3028299 3483948 VALINE (M+NA)+ 20173 33414 7105 9577 16424 11248 XANTHINE (M+H)+ 151756 203127 126607 68099 56105 XANTHOSINE (M+NA)+ 14816 18845 19709 21968 20559 27438 20221 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLXANTHINE (M+H)+ 166.0492 2.46 80220 1-METHYLXANTHINE (M+NA)+ 166.0503 2.47 80220 10-HYDROXYDECANOIC ACID (M+NA)+ 188.1408 13.62 6991989 16:0 LYSO PC (M+H)+ 495.3339 22.32 460602 16:0 LYSO PC (M+NA)+ 495.3364 22.31 460602 16:0-18:0 PC (M+H)+ 761.5844 25.41 18631368 16:0-18:0 PC (M+NA)+ 761.5891 25.47 18631368 18:0 LYSO-PE (2M+H)+ 481.3156 22.72 9547068 18:0 LYSO-PE (2M+NA)+ 481.3125 22.56 9547068 18:0 LYSO-PE (M+H)+ 481.3198 22.63 9547068 18:0 LYSO-PE (M+NA)+ 481.3195 22.72 9547068 2'-DEOXYINOSINE (M+NA)+ 252.0877 2.09 65058 20:0 LYSO PC (M+H)+ 551.3982 22.91 24779473 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3524 22.85 65094 3-METHOXYTYROSINE (M+H)+ 211.0829 1.91 9307 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.0738 1.77 18189 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 184.0719 2.41 688030 5'-METHYLTHIOADENOSINE (M+H)+ 297.0903 4.47 439176 5'-METHYLTHIOADENOSINE (M+NA)+ 297.0905 4.47 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0779 0.79 138 5-OXOPROLINE (M+H)+ 129.0426 1.18 7405 5-OXOPROLINE (M+NA)+ 129.0438 1.18 7405 ACETYLCARNITINE (M+H)+ 203.1148 0.99 18230 ADENINE (M+H)+ 135.0531 0.74 190 ADENOSINE (M+H)+ 267.0975 1.79 60961 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 347.0634 1.31 6083 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 347.0598 0.99 6083 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0631 0.99 6083 ALPHA-TOCOPHEROL (M+H)+ 430.378 24.44 14985 ASPARTIC ACID (M+H)+ 133.0361 0.68 5960 ASPARTIC ACID (M+NA)+ 133.0361 0.66 5960 AZELAIC ACID (M+H)+ 188.1029 10.59 2266 AZELAIC ACID (M+H)+[-H2O] 188.1052 10.59 2266 AZELAIC ACID (M+NA)+ 188.1061 10.59 2266 BIOTIN (M+H)+ 244.0885 6.17 11966127 BIOTIN (M+H)+[-H2O] 244.0859 6.17 11966127 BIOTIN (M+NA)+ 244.0919 6.16 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2789 23.11 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2777 23.11 8343 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 498.1118 1.01 90657696 CALCIDIOL (M+H)+[-H2O] 400.3355 22.59 5283731 CARNITINE (M+H)+ 161.1031 0.7 10917 CHOLESTEROL (M+H)+[-H2O] 386.3554 24.48 5997 CHOLINE M+ 104.1065 0.67 305 CHOLINE PHOSPHATE (M+H)+ 183.0654 0.69 1014 CHOLINE PHOSPHATE (M+NA)+ 183.0632 0.67 1014 CITRIC ACID (M+NA)+ 192.0251 1.05 311 CORTICOSTERONE (M+H)+ 346.2126 15.28 5753 CORTICOSTERONE (M+NA)+ 346.2141 15.29 5753 CORTISOL 21-ACETIC ACID (M+H)+ 404.2236 15.74 5744 CREATINE (M+H)+ 131.0673 0.71 586 CYTIDINE (2M+H)+ 243.0862 0.87 6175 CYTIDINE (M+H)+ 243.084 0.79 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 488.1084 0.72 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.1074 0.72 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 488.1082 0.72 13804 CYTOSINE (M+H)+ 111.0424 0.73 597 CYTOSINE (M+NA)+ 111.0418 0.75 597 DEBRISOQUIN (M+H)+ 175.1116 5.06 2966 DECANOIC ACID (2M+H)+ 172.1458 22.8 2969 DECANOIC ACID (2M+NA)+ 172.148 22.8 2969 DEOXYCHOLIC ACID (M+NA)+ 392.2904 21.66 222528 DEOXYCYTIDINE (M+H)+ 227.0887 1.01 13711 DEOXYURIDINE (M+NA)+ 228.0753 1.68 13712 DESMOSTEROL (M+H)+[-H2O] 384.3401 24.11 439577 DGDP (M+H)+ 427.0313 1.18 439220 DIETHANOLAMINE (M+H)+ 105.0777 0.66 8113 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 691.5189 24.59 445468 DOXYLAMINE (M+H)+ 270.1754 5.84 3162 ERYTHRITOL (M+NA)+ 122.0581 0.7 222285 ETHANOLAMINE (M+NA)+ 61.0533 0.68 700 ETHANOLAMINE PHOSPHATE (M+H)+ 141.0176 0.87 1015 ETHANOLAMINE PHOSPHATE (M+NA)+ 141.0203 0.84 1015 FERULATE #2 (M+H)+ 194.0562 8.16 445858 FOLIC ACID (M+H)+ 441.1441 5.93 6037 GAMMA-LINOLENIC ACID (M+NA)+ 278.2227 22.86 5280933 GLUCOSE (2M+NA)+ 180.0607 0.69 5793 GLUCOSE (M+NA)+ 180.0615 0.68 5793 GLUTAMIC ACID (M+H)+[-H2O] 147.0522 0.67 33032 GLUTATHIONE OXIDIZED (M+H)+ 612.1526 1.35 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1531 1.34 65359 GLYCEROL MYRISTATE (M+H)+ 302.2411 22.11 79050 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2448 22.15 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2458 22.14 79050 GUANINE (M+H)+ 151.0494 0.82 764 GUANOSINE (M+H)+ 283.0902 1.84 6802 GUANOSINE 5'-PHOSPHATE (M+H)+ 363.0583 1.02 6804 HEXANOYLCARNITINE (*) M+ 260.1865 7.05 3246939 HYPOXANTHINE (M+H)+ 136.0389 1.13 790 HYPOXANTHINE (M+NA)+ 136.0366 1.15 790 INOSINE (M+H)+ 268.0846 1.77 6021 INOSINE 5'-PHOSPHATE (M+NA)+ 348.0492 0.98 8582 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1474 2.92 168379 ISOLEUCINE (M+H)+ 131.0944 1.51 6306 ISOLEUCINE (M+NA)+ 131.0932 1.6 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1628 4.7 169235 KYNURENINE (M+H)+ 208.084 2.18 161166 L-ARGININE (M+H)+ 174.1099 0.65 6322 L-ARGININE (M+NA)+ 174.1108 0.64 6322 L-HISTIDINE (M+H)+ 155.0682 0.65 6274 L-HISTIDINE (M+NA)+ 155.0684 0.65 6274 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0844 3.58 16217285 LANOSTEROL (M+NA)+ 426.3852 23.77 246983 LUMICHROME (M+NA)+ 242.0816 10.86 5326566 LYSINE (M+H)+ 146.1057 0.57 5962 LYSINE (M+NA)+ 146.105 0.59 5962 MALIC ACID (M+NA)+ 134.021 0.86 222656 METHIONINE (M+H)+ 149.0508 1.02 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0781 0.81 94214 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0495 1.01 65065 N-ACETYL-D-GLUCOSAMINE (M+H)+ 221.0866 0.73 446101 N-ACETYL-DL-METHIONINE (M+H)+ 191.0581 3.94 448580 N-ACETYL-DL-METHIONINE (M+NA)+ 191.0609 3.95 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0531 0.92 65249 N-ACETYL-GLUTAMIC ACID (M+H)+ 189.0628 1.29 185 N-ACETYL-GLUTAMIC ACID (M+NA)+ 189.0617 1.26 185 N-ACETYL-L-LEUCINE (M+NA)+ 173.1057 7.01 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0893 7.53 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0903 7.52 74839 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1056 0.71 444885 N-ACETYLNEURAMINIC ACID (M+NA)+ 309.1047 0.71 444885 N-ACETYLPUTRESCINE (M+H)+ 130.1091 0.7 122356 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0998 7.75 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.0996 7.75 13017 N-METHYL-ASPARTIC ACID (M+NA)+ 147.0503 0.67 4376 NAD (M+2H)+2 663.1096 1.05 5893 NAD (M+H)+ 663.1076 1.05 5893 NAD (M+NA)+ 663.0996 1.05 5893 NICOTINAMIDE (M+H)+ 122.0478 1.12 936 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M+H)+ 664.1055 1.06 440334 NONANOIC ACID (M+NA)+ 158.1316 13.04 8158 NORADRENALINE (M+H)+ 169.0724 0.75 951 O-PHOSPHO-DL-SERINE (M+H)+ 185.0074 0.71 106 O-PHOSPHO-DL-SERINE (M+NA)+ 185.0055 0.67 106 OCTACOSANOIC ACID (M+H)+ 424.4295 23.44 10470 OCTANOYLCARNITINE (*) (M+H)+ 287.2101 11.77 123701 OLEAMIDE (M+H)+ 281.2716 22.63 5283387 OLEAMIDE (M+NA)+ 281.2717 22.63 5283387 OLEIC ACID (M+H)+ 282.2568 22.54 445639 OLEOYL-GLYCEROL (M+H)+ 356.2923 22.72 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2946 22.72 5319879 PANTOTHENIC ACID (M+H)+ 219.1111 3.17 6613 PANTOTHENIC ACID (M+NA)+ 219.1115 3.17 6613 PHENYLALANINE (M+H)+ 165.0782 2.57 6140 PIPECOLIC ACID (M+NA)+ 129.0771 0.78 849 PROLINE (M+H)+ 115.0622 0.73 145742 PROLINE (M+NA)+ 115.0618 0.72 145742 PROTOPORPHYRIN (M+H)+ 562.262 22.95 4971 PUTRESCINE (M+H)+ 88.1004 0.56 1045 PUTRESCINE (M+NA)+ 88.0993 0.58 1045 PYRIDOXAL (M+H)+ 167.0556 1 1050 PYRIDOXINE (M+H)+ 169.0735 1.15 1054 RIBITOL (M+NA)+ 152.0662 0.67 94154 RIBOFLAVIN (M+H)+ 376.1389 7.58 493570 RIBOFLAVIN (M+NA)+ 376.14 7.58 493570 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.123 1.55 439155 SEBACIC ACID (M+H)+[-H2O] 202.1174 12.83 5192 SEBACIC ACID (M+NA)+ 202.1215 12.83 5192 SELENOMETHIONINE (M+H)+ 196.9991 1.27 105024 SERINE (M+H)+ 105.0417 0.89 617 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1013 0.69 439285 SPERMIDINE (M+H)+ 145.1576 0.58 1102 SPHINGOSINE (M+H)+ 299.2811 20.25 5280335 SUBERIC ACID (M+H)+[-H2O] 174.0883 8.1 10457 SUBERIC ACID (M+NA)+ 174.0906 8.1 10457 TAUROLITHOCHOLIC ACID (M+NA)+ 483.2933 21.71 439763 THIAMIN M+ 265.1103 0.7 1130 THIAMIN M+[-C6H9NOS] 265.1087 0.7 1130 THREONINE (M+H)+[-H2O] 119.0575 0.7 6288 THROMBOXANE B2 (M+NA)+ 370.2283 16.86 5283137 THYMIDINE (M+NA)+ 242.0901 2.7 5789 TRIMETHYLAMINE (M+H)+ 59.0727 0.68 1146 TRYPTOPHAN (M+H)+ 204.09 3.58 6305 TRYPTOPHAN (M+NA)+ 204.0898 3.58 6305 TYROSINE (M+H)+ 181.0737 1.34 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.0832 0.81 23724461 URACIL (M+H)+ 112.0265 0.99 1174 URIDINE (M+H)+ 244.0711 1.35 6029 URIDINE (M+NA)+ 244.0689 1.3 6029 URIDINE-5-MONOPHOSPHATE (2M+H)+ 324.0336 0.83 6030 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0378 0.89 6030 VALINE (M+H)+ 117.0789 0.91 6287 VALINE (M+NA)+ 117.0777 0.91 6287 XANTHINE (M+H)+ 152.031 1.18 1188 XANTHOSINE (M+NA)+ 284.0734 2.34 64959 METABOLITES_END #END