#METABOLOMICS WORKBENCH araskind_20170619_134230 DATATRACK_ID:1026 STUDY_ID:ST000768 ANALYSIS_ID:AN001214 PROJECT_ID:PR000554 VERSION 1 CREATED_ON July 5, 2017, 1:03 pm #PROJECT PR:PROJECT_TITLE Metabolites of human neurons and stem cells (siNeuron metabolomics) PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY metabolites of human neurons and stem cells PR:INSTITUTE University of Michigan PR:DEPARTMENT Mol Behav Neurosci Inst PR:LABORATORY Uhler Lab PR:LAST_NAME Uhler PR:FIRST_NAME Michael PR:ADDRESS Ann Arbor, MI PR:EMAIL muhler@umich.edu PR:PHONE 734-657-3192 #STUDY ST:STUDY_TITLE Metabolites of human neurons and stem cells (siNeuron metabolomics) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY There are a total of four samples each for this analysis. Each sample consists ST:STUDY_SUMMARY of the cells grown on three 10 cm culture plates. Each plate should have 2x106 ST:STUDY_SUMMARY cells for a total of 6x106 cells per sample when all three plates are combined. ST:STUDY_SUMMARY The first sample is undifferentiated human embryonic stem cells, the second ST:STUDY_SUMMARY sample is human glutamatergic neurons derived from those human embryonic stem ST:STUDY_SUMMARY cells, the third sample is undifferentiated human induced pluripotent stem cells ST:STUDY_SUMMARY and the fourth sample is human glutamatergic neurons derived from those human ST:STUDY_SUMMARY induced pluripotent stem cells. 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 4 ST:TOTAL_SUBJECTS 1 #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 SU0016366 S00026210 Media:E8 media | Type:stem cells SUBJECT_SAMPLE_FACTORS SU0016366 S00026211 Media:3N media | Type:neurons SUBJECT_SAMPLE_FACTORS SU0016366 S00026212 Media:E8 media | Type:stem cells SUBJECT_SAMPLE_FACTORS SU0016366 S00026213 Media:3N media | Type:neurons #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 S00026210 S00026211 S00026212 S00026213 Factors Media:E8 media | Type:stem cells Media:3N media | Type:neurons Media:E8 media | Type:stem cells Media:3N media | Type:neurons 16:0 LYSO PC (M+CL)- 30202 73176 19225 24540 16:0-18:0 PC (M+CL)- 12202 26327 18:0 LYSO-PE (M-H)- 14943 14737 11709 13303 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 14792 23239 66420 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 983758 113912 1456981 361758 3-PHOSPHOGLYCERIC ACID (M-H)- 89894 201355 97521 169902 3-SULFINO-L-ALANINE (M-H)- 14149 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 879181 108726 1193112 312761 4-NITROPHENOL (M-H)- 10304 8888 4-PYRIDOXIC ACID (M-H)- 1940 5'-METHYLTHIOADENOSINE (M+CL)- 14654 7771 5-AMINOPENTANOIC ACID (M-H)- 128714 196886 179252 165201 5-HYDROXYINDOLEACETIC ACID (M-H)- 138750 61060 238570 42231 5-HYDROXYTRYPTOPHAN (M-H)- 48005 22778 54345 33084 5-OXOPROLINE (M-H)- 1007743 445166 1134573 702553 ADENOSINE (M+CL)- 53365 96697 48907 65428 ADENOSINE 5'-MONOPHOSPHATE #2 (M-H)- 4651 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 1134 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 116211 37690 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 72607 407929 64532 180476 ADIPIC ACID (M-H)- 28530 ARACHIDIC ACID (M-H)- 3759 3918 7047 ARACHIDONIC ACID (M-H)- 24723 183233 20505 59967 ASPARTIC ACID (M-H)- 94230 482751 105758 359117 BEHENIC ACID (M-H)- 1754 BENZOIC ACID (M-H)- 5425 12954 14986 BETA-ALANINE (M-H)- 7549 7949 BIS-GAMMA-GLUTAMYLCYSTINE (M-H)- 6305 3645 CIS-11-EICOSENOIC ACID (M-H)- 8781 23359 9145 25589 CITRAMALIC ACID (M-H)- 7788 CITRIC ACID (M-H)- 389881 688468 537652 1647365 CMP (M-H)- 3669 CORTISOL 21-ACETIC ACID (M+CL)- 3797 CYSTATHIONINE (M-H)- 42617 42085 CYTIDINE (M+CL)- 3802 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 1030 D-GLUCOSE 6-PHOSPHATE (M-H)- 109995 18118 106431 31623 DEHYDROASCORBIC ACID (M+CL)- 41028 53287 DEOXYCHOLIC ACID (M+CL)- 4926 3968 3764 3342 DEOXYCHOLIC ACID (M-H)- 19981 14106 13599 12379 DEOXYCYTIDINE (M+CL)- 8099 14539 DEOXYURIDINE (M+CL)- 13988 38637 12745 DEPHOSPHO-COA (M-H)- 61215 125399 DIHYDROXYFUMARIC ACID (M-H)- 3989 DOCOSAHEXAENOIC ACID (M-H)- 9084 45547 6099 15276 EPIBRASSINOLIDE [ISTD] (M+CL)- 450913 319422 492162 297391 ERUCIC ACID (M-H)- 1641 1327 ETHANOLAMINE PHOSPHATE (M-H)- 42466 17116 FLAVIN ADENINE DINUCLEOTIDE (M-H)- 137961 103903 224280 233667 FUMARIC ACID (2M-H)- 8853 FUMARIC ACID (M-H)- 194211 51758 120786 64706 GAMMA-L-GLUTAMYL-L-CYSTEINE (M-H)- 3186 GDPGLUCOSE (M-H)- 25527 36215 38247 75932 GDPMANNOSE (M-H)- 5366 3127 GERANYLGERANYL DIPHOSPHATE (M-H)- 1107 1125 1379 GLUCONIC ACID (M-H)- 16818 22728 23457 26902 GLUCOSE (M+CL)- 730432 2261912 611194 784779 GLUCURONIC ACID (M-H)- 7749 12499 GLUTAMIC ACID (M-H)- 557199 719857 639796 690435 GLUTARIC ACID (M-H)- 15774 19786 GLUTATHIONE (OXIDIZED) (M-H)- 1112858 693238 1228728 640395 GLYCEROL 2-PHOSPHATE (M-H)- 9213 GUANINE (M-H)- 24996 GUANOSINE 5'-PHOSPHATE (M-H)- 10731 17982 HEPTADECANOIC ACID (M-H)- 32657 32107 31023 36353 HYODEOXYCHOLIC ACID (M-H)- 37169 62507 46374 HYPOXANTHINE (M-H)- 37703 24892 INOSINE (M-H)- 58661 125158 82995 55979 INOSINE 5'-PHOSPHATE (M-H)- 33503 9142 28822 ISOCITRIC ACID (M-H)- 384886 7935 24638 ISOLEUCINE (M-H)- 1821045 1930581 2344705 3028562 KYNURENINE (M-H)- 3115 L-ARGININE (M-H)- 85880 64830 60242 L-CARNITINE (M+CL)- 65073 3825 L-HISTIDINE (M-H)- 59143 49507 48437 61481 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 551475 583914 636467 608572 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 72386 71819 81205 71034 LANTHIONINE (M-H)- 1122 3557 LAURIC ACID (M-H)- 8498 6652 8180 5931 LYSINE (M-H)- 30108 21678 37279 33083 MALIC ACID (M-H)+[-H2O] 173158 60808 175875 80379 MALIC ACID (M-H)- 2202274 914081 2676679 1741847 METHIONINE (M-H)- 275848 457474 301499 516020 MEVALONIC ACID (M-H)- 26526 3312 21412 3744 MYRISTIC ACID (M-H)- 92024 79489 86907 83354 MYRISTOLEIC ACID (M-H)- 1838 N-ACETYL--GLUTAMIC ACID (M-H)- 276932 120533 233488 203389 N-ACETYL-ASPARTIC ACID (M-H)- 1530893 1348313 956288 1349603 N-ACETYL-DL-SERINE (M-H)- 124199 N-ACETYL-L-ALANINE (M-H)- 45470 45025 25946 N-ACETYL-L-LEUCINE (M-H)- 10106 N-ACETYLNEURAMINIC ACID (M-H)- 145948 246933 180695 227789 N-METHYL-GLUTAMIC ACID (M-H)- 47139 46628 46700 45003 NAD (M-H)- 1031640 976494 1385656 1460480 OLEIC ACID (M-H)- 234341 419976 228450 505681 ORNITHINE (M-H)- 8425 OXALIC ACID (M-H)- 14869 OXALOACETIC ACID (M-H)-[-H2O] 293416 271188 237021 282368 PALMITIC ACID (M-H)- 400208 412098 370981 445402 PALMITOLEIC ACID (M-H)- 73421 74105 66344 66768 PANTOTHENIC ACID (M+CL)- 1182371 293418 1711420 1663174 PANTOTHENIC ACID (M-H)- 3418350 1978325 5241536 5299961 PHENYLALANINE (M-H)- 2869721 2464847 4035134 4369071 PHYTANIC ACID (M-H)- 3541 3620 3616 4706 PROPENOIC ACID (M-H)- 17560 7135 PYRIDOXAL PHOSPHATE (M-H)- 21516 19763 29010 55857 PYRIDOXINE (M-H)- 178180 113861 216417 114809 PYRUVIC ACID (M-H)- 13543 RAFFINOSE (M+CL)- 1527 RETINOIC ACID (M-H)- 7807 9155 RIBITOL (M+CL)- 7989 37007 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 4688 5082 6982 SERINE (M-H)- 12914 12501 15418 13049 STACHYOSE (M+CL)- 3502 STACHYOSE (M-H)- 6018 5574 3688 STEARIC ACID (M-H)- 343492 419383 336449 564899 SUCCINIC ACID (M-H)- 804504 213636 858742 399398 SUCROSE (M+CL)- 260346 474266 203222 146171 THYMIDINE (M+CL)- 26156 66543 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 14244 20383 TRICARBALLYLIC ACID (M-H)- 288300 321092 TRYPTOPHAN (M-H)- 1776099 1493599 2483491 2341684 TYROSINE (M-H)- 1624348 1770401 2180565 2656521 UDP-GLUCOSE (M-H)- 901908 382342 934130 841616 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 188242 49051 126401 37181 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 1056917 354196 918468 1154937 URIDINE (M+CL)- 26252 136751 27442 95274 URIDINE (M-H)- 4407 20452 5102 URIDINE-5-MONOPHOSPHATE (M-H)- 25786 27311 21159 3476 VALINE (M-H)- 38478 59792 22553 54040 ZEATIN [ISTD] (M+CL)- 188685 192107 190541 202197 ZEATIN [ISTD] (M-H)- 104745 96344 90353 104911 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 LYSO PC (M+CL)- 495.3338 22.279 460602 16:0-18:0 PC (M+CL)- 761.5975 25.553 18631368 18:0 LYSO-PE (M-H)- 481.3181 22.702 9547068 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0573 3.8 440177 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0629 4.482 440877 3-PHOSPHOGLYCERIC ACID (M-H)- 185.992 0.58 439183 3-SULFINO-L-ALANINE (M-H)- 153.0096 0.63 109 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0629 4.894 70 4-NITROPHENOL (M-H)- 139.027 7.177 980 4-PYRIDOXIC ACID (M-H)- 183.0525 1.92 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0891 4.573 439176 5-AMINOPENTANOIC ACID (M-H)- 117.078 0.708 138 5-HYDROXYINDOLEACETIC ACID (M-H)- 191.0607 4.172 1826 5-HYDROXYTRYPTOPHAN (M-H)- 220.0834 1.822 439280 5-OXOPROLINE (M-H)- 129.0422 1.221 7405 ADENOSINE (M+CL)- 267.0934 1.848 60961 ADENOSINE 5'-MONOPHOSPHATE #2 (M-H)- 347.0659 1.308 6083 ADENOSINE 5'-MONOPHOSPHATE (2M-H)+ 347.0564 0.938 6083 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.0627 0.939 6083 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 427.0265 0.672 10238 ADIPIC ACID (M-H)- 146.0583 3.675 196 ARACHIDIC ACID (M-H)- 312.3028 23.674 10467 ARACHIDONIC ACID (M-H)- 304.2402 22.743 444899 ASPARTIC ACID (M-H)- 133.0376 0.601 5960 BEHENIC ACID (M-H)- 340.334 24.216 8215 BENZOIC ACID (M-H)- 122.0367 5.045 243 BETA-ALANINE (M-H)- 89.0478 0.579 239 BIS-GAMMA-GLUTAMYLCYSTINE (M-H)- 498.1048 0.96 90657696 CIS-11-EICOSENOIC ACID (M-H)- 310.2873 23.314 5282768 CITRAMALIC ACID (M-H)- 148.0368 1.444 441696 CITRIC ACID (M-H)- 192.0266 1.036 311 CMP (M-H)- 323.0582 0.63 6131 CORTISOL 21-ACETIC ACID (M+CL)- 404.225 15.878 5744 CYSTATHIONINE (M-H)- 222.066 0.579 439258 CYTIDINE (M+CL)- 243.0849 0.755 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)- 488.1121 0.641 13804 D-GLUCOSE 6-PHOSPHATE (M-H)- 260.0279 0.718 5958 DEHYDROASCORBIC ACID (M+CL)- 174.0184 0.715 440667 DEOXYCHOLIC ACID (M+CL)- 392.2953 21.765 222528 DEOXYCHOLIC ACID (M-H)- 392.2922 21.79 222528 DEOXYCYTIDINE (M+CL)- 227.0863 1.015 13711 DEOXYURIDINE (M+CL)- 228.0761 1.596 13712 DEPHOSPHO-COA (M-H)- 687.1489 3.83 444485 DIHYDROXYFUMARIC ACID (M-H)- 148.0005 0.68 54678503 DOCOSAHEXAENOIC ACID (M-H)- 328.2408 22.726 445580 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3457 20.025 115196 ERUCIC ACID (M-H)- 338.3179 23.74 5281116 ETHANOLAMINE PHOSPHATE (M-H)- 141.0185 0.581 1015 FLAVIN ADENINE DINUCLEOTIDE (M-H)- 785.1575 6.279 643975 FUMARIC ACID (2M-H)- 116.0111 1.276 444972 FUMARIC ACID (M-H)- 116.0108 1.278 444972 GAMMA-L-GLUTAMYL-L-CYSTEINE (M-H)- 250.061 0.838 123938 GDPGLUCOSE (M-H)- 605.0758 1.294 644106 GDPMANNOSE (M-H)- 605.0729 0.941 18396 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.187 23.27 447277 GLUCONIC ACID (M-H)- 196.0569 0.654 10690 GLUCOSE (M+CL)- 180.0634 0.65 5793 GLUCURONIC ACID (M-H)- 194.0401 0.665 94715 GLUTAMIC ACID (M-H)- 147.0538 0.606 33032 GLUTARIC ACID (M-H)- 132.042 2.124 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1525 1.403 65359 GLYCEROL 2-PHOSPHATE (M-H)- 172.017 0.73 2526 GUANINE (M-H)- 151.0478 0.964 764 GUANOSINE 5'-PHOSPHATE (M-H)- 363.0521 0.97 6804 HEPTADECANOIC ACID (M-H)- 270.2555 23.029 10465 HYODEOXYCHOLIC ACID (M-H)- 392.2955 22.873 5283820 HYPOXANTHINE (M-H)- 136.0378 1.098 790 INOSINE (M-H)- 268.0811 1.875 6021 INOSINE 5'-PHOSPHATE (M-H)- 348.0413 0.972 8582 ISOCITRIC ACID (M-H)- 192.0262 0.715 5318532 ISOLEUCINE (M-H)- 131.0944 1.549 6306 KYNURENINE (M-H)- 208.0834 2.231 161166 L-ARGININE (M-H)- 174.1105 0.637 6322 L-CARNITINE (M+CL)- 161.1035 0.645 10917 L-HISTIDINE (M-H)- 155.0689 0.625 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0841 3.684 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0444 5.458 227 LANTHIONINE (M-H)- 208.0482 0.576 102950 LAURIC ACID (M-H)- 200.1773 21.843 3893 LYSINE (M-H)- 146.1048 0.571 5962 MALIC ACID (M-H)+[-H2O] 134.0222 0.827 222656 MALIC ACID (M-H)- 134.0211 0.82 222656 METHIONINE (M-H)- 149.0501 0.96 6137 MEVALONIC ACID (M-H)- 148.0711 1.632 439230 MYRISTIC ACID (M-H)- 228.2088 22.501 11005 MYRISTOLEIC ACID (M-H)- 226.193 22.127 5281119 N-ACETYL--GLUTAMIC ACID (M-H)- 189.0631 1.341 185 N-ACETYL-ASPARTIC ACID (M-H)- 175.0478 0.988 65065 N-ACETYL-DL-SERINE (M-H)- 147.0505 0.818 65249 N-ACETYL-L-ALANINE (M-H)- 131.057 1.54 88064 N-ACETYL-L-LEUCINE (M-H)- 173.105 7.307 75619 N-ACETYLNEURAMINIC ACID (M-H)- 309.1032 0.709 444885 N-METHYL-GLUTAMIC ACID (M-H)- 161.0664 0.749 439377 NAD (M-H)- 663.1102 1.023 5893 OLEIC ACID (M-H)- 282.2561 22.966 445639 ORNITHINE (M-H)- 132.0877 0.572 6262 OXALIC ACID (M-H)- 89.9955 0.68 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.561 970 PALMITIC ACID (M-H)- 256.2404 22.885 985 PALMITOLEIC ACID (M-H)- 254.2248 22.637 445638 PANTOTHENIC ACID (M+CL)- 219.1105 3.345 6613 PANTOTHENIC ACID (M-H)- 219.1109 3.227 6613 PHENYLALANINE (M-H)- 165.0786 2.567 6140 PHYTANIC ACID (M-H)- 312.3014 23.324 10380830 PROPENOIC ACID (M-H)- 72.0218 1.273 6581 PYRIDOXAL PHOSPHATE (M-H)- 247.0275 1.365 1051 PYRIDOXINE (M-H)- 169.073 1.119 1054 PYRUVIC ACID (M-H)- 88.0163 0.695 1060 RAFFINOSE (M+CL)- 504.1693 0.638 439242 RETINOIC ACID (M-H)- 300.2101 22.334 444795 RIBITOL (M+CL)- 152.0677 0.666 94154 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1196 1.537 439155 SERINE (M-H)- 105.0424 0.604 617 STACHYOSE (M+CL)- 666.2119 0.647 439531 STACHYOSE (M-H)- 666.2183 0.651 439531 STEARIC ACID (M-H)- 284.2717 23.242 5281 SUCCINIC ACID (M-H)- 118.0265 1.35 1110 SUCROSE (M+CL)- 342.1163 0.687 5988 THYMIDINE (M+CL)- 242.0901 2.832 5789 THYMIDINE 5'-MONOPHOSPHATE (M-H)- 322.0625 1.566 12803287 TRICARBALLYLIC ACID (M-H)- 176.032 1.279 14925 TRYPTOPHAN (M-H)- 204.0861 3.683 6305 TYROSINE (M-H)- 181.0735 1.331 6057 UDP-GLUCOSE (M-H)- 566.0556 1.244 53477679 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 607.0818 0.92 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 607.082 1.279 445675 URIDINE (M+CL)- 244.0694 1.34 6029 URIDINE (M-H)- 244.0689 1.381 6029 URIDINE-5-MONOPHOSPHATE (M-H)- 324.0371 0.865 6030 VALINE (M-H)- 117.0778 0.87 6287 ZEATIN [ISTD] (M+CL)- 219.1117 3.954 449093 ZEATIN [ISTD] (M-H)- 219.1116 3.956 449093 METABOLITES_END #END