#METABOLOMICS WORKBENCH araskind_20170619_134230 DATATRACK_ID:1026 STUDY_ID:ST000768 ANALYSIS_ID:AN001215 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 POSITIVE #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 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 6998 7091 98331 95045 1-METHYLNICOTINAMIDE M+ 24624 96194 1-METHYLXANTHINE (M+H)+ 3409597 2847800 4300639 4217875 1-METHYLXANTHINE (M+NA)+ 38216 36617 46279 49837 16:0 LYSO PC (M+H)+ 161599 222225 88666 132678 16:0 LYSO PC (M+NA)+ 86382 138208 49458 87424 16:0-18:0 PC (M+H)+ 10348 264406 41064 308061 16:0-18:0 PC (M+NA)+ 118666 121529 18:0 LYSO-PE (M+H)+ 16771 20203 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 17531 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 17397 2-DEOXY-D-GLUCOSE (M+NA)+ 3459 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 29587 3876 16208 3-DEHYDROXYCARNITINE (M+H)+ 3346961 662433 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+ 7269261 6441694 9897901 10010230 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 8189 10586 5'-DEOXYADENOSINE (M+H)+ 58680 26385 5'-METHYLTHIOADENOSINE (M+H)+ 167965 44344 109504 45402 5-AMINOPENTANOIC ACID (M+H)+ 594490 673290 790669 5-HYDROXYINDOLEACETIC ACID (M+H)+ 100082 172967 97579 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 97168 38620 169537 89933 5-HYDROXYTRYPTOPHAN (M+H)+ 91686 49587 93839 62998 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 6342 5-OXOPROLINE (M+H)+ 284704 361760 219392 ACETYLCARNITINE (M+H)+ 204529 726107 ACETYLCHOLINE M+ 89765 49554 210492 153176 ADENOSINE (M+H)+ 217880 317660 361401 366299 ADENOSINE 5'-DIPHOSPHATE (M+H)+ 31148 286295 37375 129560 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 2304 5399 7895 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 148567 58222 ADIPIC ACID (M+NA)+ 2696 2663 3692 ALPHA-TOCOPHEROL (M+H)+ 19215 ASPARTIC ACID (M+H)+ 7789 53423 6233 26157 ASPARTIC ACID (M+NA)+ 4916 42183 4105 18953 AZELAIC ACID (M+NA)+ 39978 37850 38263 41229 BILIVERDIN (M+H)+ 1216 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 229866 229832 134884 105160 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 800667 866232 464230 395015 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 2955 BUTYRYLCARNITINE (*) (M+H)+ 242947 517171 CAFFEINE (M+H)+ 10841 CAFFEINE (M+NA)+ 6421 4195 7801 CALCIDIOL (M+H)+[-H2O] 3493 CARNITINE (M+H)+ 75501 78810 CHOLESTEROL (M+H)+[-H2O] 35997 149916 161125 320090 CHOLIC ACID (2M+H)+[-H2O] 2727 CHOLIC ACID (2M+NA)+ 2915 CHOLINE M+ 37618 22133 39103 25563 CHOLINE PHOSPHATE (M+H)+ 739457 856810 685728 969058 CHOLINE PHOSPHATE (M+NA)+ 250771 262067 227577 299363 CITRIC ACID (M+NA)+ 11324 4764 17645 CMP (M+H)+ 2576 CREATINE (M+H)+ 92795 379384 68474 1672192 CYSTATHIONINE (M+H)+ 18112 15661 CYSTATHIONINE (M+NA)+ 11730 2293 7842 CYSTINE (M+NA)+ 62449 55881 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 3164 20378 4272 21244 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 1302 1512 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 4725 CYTOSINE (M+NA)+ 6270 3556 D-GLUCOSAMINE (M+H)+ 109537 71615 106174 DEOXYCYTIDINE (M+H)+ 1434 DEOXYCYTIDINE (M+NA)+ 5195 DEPHOSPHO-COA (M+2H)+2 31192 17730 70148 61901 DEPHOSPHO-COA (M+H)+ 14185 7758 27740 DEPHOSPHO-COA (M+NA)+ 3520 4855 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 3617 DOXYLAMINE (M+H)+ 1400 1875 ELAIDIC ACID (M+H)+ 4634 EPIBRASSINOLIDE [ISTD] (M+H)+ 608132 347338 504870 173238 EPIBRASSINOLIDE [ISTD] (M+NA)+ 370324 221730 314953 113412 ERYTHRITOL (M+NA)+ 27707 52304 27665 24595 ESTRONE (M+H)+ 5430 2484 4511 ETHANOLAMINE (M+NA)+ 52600 46657 40204 5226 ETHANOLAMINE PHOSPHATE (M+H)+ 3132 ETHYLMALONIC ACID (2M+NA)+[-H2O] 1927 FLAVIN ADENINE DINUCLEOTIDE (M+H)+ 23150 14330 37945 37180 FLAVIN ADENINE DINUCLEOTIDE (M+NA)+ 3013 7240 7350 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 4949 6936 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 18322 8270 18506 13702 GAMMA-LINOLENIC ACID (M+NA)+ 9760 13731 11619 12977 GDPGLUCOSE (M+H)+ 6982 5129 13816 GDPMANNOSE (M+H)+ 1972 GLUCOSE (2M+NA)+ 40022 GLUCOSE (M+NA)+ 332616 640598 GLUTAMIC ACID (M+H)+ 103445 242905 135553 150699 GLUTAMIC ACID (M+H)+[-H2O] 175219 122266 84726 62597 GLUTARYLCARNITINE (*) (M+H)+ 35462 37156 37026 41221 GLUTATHIONE OXIDIZED (M+H)+ 614220 350124 723422 352350 GLUTATHIONE OXIDIZED (M+H2)+2 1447985 868775 1436131 730958 GLYCEROL MYRISTATE (M+H)+ 1169 GLYCEROL MYRISTATE (M+H)+[-H2O] 6226 1293 GLYCEROL MYRISTATE (M+NA)+ 14402 9795 11726 5053 GLYCOCHOLIC ACID (2M+NA)+ 11802 GUANINE (M+H)+ 133045 149096 146646 203980 GUANOSINE (M+H)+ 6291 14243 7667 7663 GUANOSINE 5'-PHOSPHATE (M+H)+ 12293 4603 HYPOXANTHINE (M+H)+ 25368 HYPOXANTHINE (M+NA)+ 5871 2750 INOSINE (M+H)+ 16193 33743 INOSINE (M+NA)+ 19499 78976 18842 19922 INOSINE 5'-PHOSPHATE (M+H)+ 6942 ISOLEUCINE (M+H)+ 53702512 51336916 63805036 68820968 ISOLEUCINE (M+NA)+ 236222 259990 239623 294301 ISOVALERYLCARNITINE (*) (M+H)+ 1495 87612 2605 297232 KYNURENINE (M+H)+ 82072 14753 87871 19225 L-ALLOTHREONINE (M+H)+[-H2O] 7537 14538 4344 L-ARGININE (M+H)+ 462245 197909 1166 2947 L-HISTIDINE (M+H)+ 5539 66275 36852 22421 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 4277176 4662489 4650961 4334925 L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+ 9582 15252 LANTHIONINE (M+H)+ 2266 LITHOCHOLIC ACID (M+NA)+ 2475 3387 2256 LYSINE (M+H)+ 112356 178856 232655 228620 LYSINE (M+NA)+ 27255 31851 24364 31925 MANNOSE-6-PHOSPHATE (M+H)+[-H2O] 4658 7996 MANNOSE-6-PHOSPHATE (M+NA)+ 12657 6648 12640 8694 METHIONINE (M+H)+ 2982937 3287493 3381521 4708951 METHYL JASMONATE (M+NA)+ 4204 3292 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 3090 N-ACETYL-ASPARTIC ACID (M+H)+ 155557 99330 68707 94148 N-ACETYL-ASPARTIC ACID (M+H)+[-H2O] 60520 29064 45189 N-ACETYL-ASPARTIC ACID (M+NA)+ 24422 10584 18455 N-ACETYL-D-MANNOSAMINE (M+NA)+ 1073308 1104274 1055975 1064607 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 21472 1602 16025 29597 N-ACETYL-DL-SERINE (M+H)+ 268544 105287 312442 284425 N-ACETYL-DL-SERINE (M+H)+[-H2O] 690815 527596 649956 415976 N-ACETYL-GLUTAMIC ACID (M+H)+ 26453 13809 21093 15106 N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O] 5547 2019 3167 2152 N-ACETYL-GLUTAMIC ACID (M+NA)+ 11926 6668 8047 5793 N-ACETYLGALACTOSAMINE (M+H)+ 9760 13731 11619 12977 N-ACETYLPUTRESCINE (M+H)+ 108286 224632 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 13948 4808 10771 2469 N-METHYL-ASPARTIC ACID (M+NA)+ 37605 82922 43792 50567 NAD (M+2H)+2 688022 626228 829897 789851 NAD (M+H)+ 1828710 1465265 2529892 2376225 NAD (M+NA)+ 43699 46366 48183 62054 NICOTINAMIDE (M+H)+ 532852 685581 723044 947405 NICOTINE (M+H)+ 1193 OCTOPAMINE (M+H)+[-H2O] 43463 OLEIC ACID (M+NA)+ 84111 37876 17033 24284 OLEOYL-GLYCEROL (M+H)+ 25460 2684 16647 14458 OLEOYL-GLYCEROL (M+H)+[-H2O] 13697 12250 9931 OLEOYL-GLYCEROL (M+NA)+ 131396 34826 95981 88753 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 3490 ORNITHINE (M+H)+ 20487 27738 13151 PANTOTHENIC ACID (M+H)+ 3627877 2128785 5115325 5238662 PANTOTHENIC ACID (M+NA)+ 1997693 1339064 2778059 2761574 PHENYLALANINE (M+H)+ 39605 148388 39212 48037 PHOSPHOCREATINE (M+H)+ 5307 6984 7385 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 1048 PROLINE (M+H)+ 1634837 403866 1693767 613139 PROLINE (M+NA)+ 67157 18322 66387 9883 PROPIONYLCARNITINE (*) (M+H)+ 45698 PROTOPORPHYRIN (M+H)+ 2024 PURINE (M+H)+ 93465 PURINE (M+NA)+ 12514 PUTRESCINE (M+H)+ 1912 PYRIDOXAL #2 (M+H)+ 5823 PYRIDOXAL #2 (M+H)+[-H2O] 39661 16988 59423 PYRIDOXAL (M+H)+ 47708 265666 86776 306617 PYRIDOXAL PHOSPHATE (M+H)+ 22844 14120 27466 35457 PYRIDOXINE (M+H)+ 2297834 1406047 2775087 1659404 RAFFINOSE (M+K)+ 1074 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 7250 10150 S-ADENOSYLMETHIONINE (M+H)+ 601908 195101 768297 305417 SARCOSINE (M+H)+ 12190 33478 SERINE (M+H)+ 19880 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 35697 15572 12516 SPERMIDINE (M+H)+ 4857356 2504555 4247648 2850410 SPERMIDINE (M+NA)+ 3021 1561 SPERMINE (M+H)+ 206683 200347 268050 293590 SPHINGOSINE (M+H)+ 17081 8543 STACHYOSE (M+K)+ 1099 2910 2456 STACHYOSE (M+NA)+ 1297 STEAROYLCARNITINE (*) (M+H)+ 2036 2257 1561 SUCROSE (M+NA)+ 91564 163916 69151 91220 THIAMIN M+ 1396233 630643 1323235 547244 THIAMIN M+[-C6H9NOS] 129229 127048 THREONINE (M+H)+[-H2O] 2716 28326 86421 23094 THYMIDINE (M+NA)+ 9402 THYMIDINE 5'-MONOPHOSPHATE (2M+NA)+ 4580 7999 5470 7718 THYROTROPIN RELEASING HORMONE (M+NA)+ 6625 2321 TRYPTOPHAN (M+H)+ 7520387 5609964 10419391 9551322 TRYPTOPHAN (M+NA)+ 149126 146290 164269 185936 TYROSINE (M+H)+ 7066218 6451339 9916802 10027693 TYROSINE (M+NA)+ 67600 151268 56777 97865 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 4645 3406 UDP-N-ACETYL-D-GLUCOSAMINE (M+H)+ 32769 18100 116161 37041 UDP-N-ACETYL-D-GLUCOSAMINE (M+NA)+ 12213 34852 URIDINE-5-MONOPHOSPHATE (M+H)+ 3205 1925 UROCANIC ACID (M+H)+ 14741 16227 VALINE (M+H)+ 1921939 1409867 3060766 2200752 VALINE (M+NA)+ 23955 29817 22921 34509 VITAMIN B12 (M+2H)+2 62712 39111 80206 41835 VITAMIN B12 (M+2NA)+2 2888 4371 1382 ZEATIN [ISTD] (M+H)+ 3068 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-CARBOXYLIC ACID (M+H)+ 101.0472 0.949 535 1-METHYLNICOTINAMIDE M+ 137.0699 0.664 457 1-METHYLXANTHINE (M+H)+ 166.0481 2.566 80220 1-METHYLXANTHINE (M+NA)+ 166.0473 2.568 80220 16:0 LYSO PC (M+H)+ 495.3338 22.311 460602 16:0 LYSO PC (M+NA)+ 495.3337 22.304 460602 16:0-18:0 PC (M+H)+ 761.5945 25.549 18631368 16:0-18:0 PC (M+NA)+ 761.5971 25.55 18631368 18:0 LYSO-PE (M+H)+ 481.3169 22.751 9547068 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 141.0195 0.608 1015 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 141.0199 0.61 1015 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0688 0.68 439268 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3435 22.774 65094 3-DEHYDROXYCARNITINE (M+H)+ 145.1087 0.681 725 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+ 162.0533 1.697 1662 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 162.0524 1.7 1662 5'-DEOXYADENOSINE (M+H)+ 251.1024 2.817 439182 5'-METHYLTHIOADENOSINE (M+H)+ 297.0904 4.572 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0777 0.72 138 5-HYDROXYINDOLEACETIC ACID (M+H)+ 191.0618 4.175 1826 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 191.0614 4.176 1826 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0841 1.822 439280 5-METHYLTETRAHYDROFOLIC ACID (M+H)+ 459.1909 3.749 9825434 5-OXOPROLINE (M+H)+ 129.0435 1.226 7405 ACETYLCARNITINE (M+H)+ 203.1155 0.932 18230 ACETYLCHOLINE M+ 146.118 3.965 187 ADENOSINE (M+H)+ 267.0961 1.833 60961 ADENOSINE 5'-DIPHOSPHATE (M+H)+ 427.0301 0.929 6022 ADENOSINE 5'-MONOPHOSPHATE #2 (M+H)+ 347.0629 1.312 6083 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0632 0.945 6083 ADIPIC ACID (M+NA)+ 146.0583 3.606 196 ALPHA-TOCOPHEROL (M+H)+ 430.3799 24.624 14985 ASPARTIC ACID (M+H)+ 133.0376 0.581 5960 ASPARTIC ACID (M+NA)+ 133.0373 0.581 5960 AZELAIC ACID (M+NA)+ 188.108 10.816 2266 BILIVERDIN (M+H)+ 582.2487 18.692 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2784 23.138 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2787 23.134 8343 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 498.104 1.01 90657696 BUTYRYLCARNITINE (*) (M+H)+ 231.1466 2.914 213144 CAFFEINE (M+H)+ 194.084 5.766 2519 CAFFEINE (M+NA)+ 194.0824 5.79 2519 CALCIDIOL (M+H)+[-H2O] 400.3278 22.616 5283731 CARNITINE (M+H)+ 161.1042 0.635 10917 CHOLESTEROL (M+H)+[-H2O] 386.3559 24.72 5997 CHOLIC ACID (2M+H)+[-H2O] 408.2837 20.269 221493 CHOLIC ACID (2M+NA)+ 408.2937 20.204 221493 CHOLINE M+ 104.1064 0.654 305 CHOLINE PHOSPHATE (M+H)+ 183.065 0.605 1014 CHOLINE PHOSPHATE (M+NA)+ 183.0641 0.594 1014 CITRIC ACID (M+NA)+ 192.0272 1.052 311 CMP (M+H)+ 323.053 0.646 6131 CREATINE (M+H)+ 131.068 0.671 586 CYSTATHIONINE (M+H)+ 222.0633 0.617 439258 CYSTATHIONINE (M+NA)+ 222.0665 0.579 439258 CYSTINE (M+NA)+ 240.0274 0.707 6857538 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 488.1041 0.638 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.1094 0.655 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+NA)+ 488.108 0.665 13804 CYTOSINE (M+NA)+ 111.044 0.71 597 D-GLUCOSAMINE (M+H)+ 179.0768 0.65 439213 DEOXYCYTIDINE (M+H)+ 227.0872 0.957 13711 DEOXYCYTIDINE (M+NA)+ 227.0908 0.922 13711 DEPHOSPHO-COA (M+2H)+2 687.1502 3.84 444485 DEPHOSPHO-COA (M+H)+ 687.1503 3.755 444485 DEPHOSPHO-COA (M+NA)+ 687.1477 3.768 444485 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 691.5154 24.78 445468 DOXYLAMINE (M+H)+ 270.1712 5.969 3162 ELAIDIC ACID (M+H)+ 282.2563 22.966 637517 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3463 20.033 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3454 20.034 115196 ERYTHRITOL (M+NA)+ 122.0574 0.653 222285 ESTRONE (M+H)+ 270.1612 16.501 5870 ETHANOLAMINE (M+NA)+ 61.0539 0.724 700 ETHANOLAMINE PHOSPHATE (M+H)+ 141.0183 0.839 1015 ETHYLMALONIC ACID (2M+NA)+[-H2O] 132.0407 2.8 11756 FLAVIN ADENINE DINUCLEOTIDE (M+H)+ 785.1571 6.275 643975 FLAVIN ADENINE DINUCLEOTIDE (M+NA)+ 785.1554 6.287 643975 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 250.0624 0.927 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O] 250.0634 0.993 123938 GAMMA-LINOLENIC ACID (M+NA)+ 278.2231 22.888 5280933 GDPGLUCOSE (M+H)+ 605.0738 1.29 644106 GDPMANNOSE (M+H)+ 605.0702 0.936 18396 GLUCOSE (2M+NA)+ 180.0617 0.631 5793 GLUCOSE (M+NA)+ 180.0625 0.647 5793 GLUTAMIC ACID (M+H)+ 147.0527 0.608 33032 GLUTAMIC ACID (M+H)+[-H2O] 147.0527 0.619 33032 GLUTARYLCARNITINE (*) (M+H)+ 275.1376 1.892 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1523 1.407 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.154 1.405 65359 GLYCEROL MYRISTATE (M+H)+ 302.2412 22.072 79050 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2496 22.099 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2476 22.186 79050 GLYCOCHOLIC ACID (2M+NA)+ 465.3013 18.934 10140 GUANINE (M+H)+ 151.0467 0.939 764 GUANOSINE (M+H)+ 283.0928 1.876 6802 GUANOSINE 5'-PHOSPHATE (M+H)+ 363.0592 0.976 6804 HYPOXANTHINE (M+H)+ 136.0388 1.105 790 HYPOXANTHINE (M+NA)+ 136.0377 1.11 790 INOSINE (M+H)+ 268.0858 1.852 6021 INOSINE (M+NA)+ 268.0816 1.85 6021 INOSINE 5'-PHOSPHATE (M+H)+ 348.0465 0.989 8582 ISOLEUCINE (M+H)+ 131.0945 1.537 6306 ISOLEUCINE (M+NA)+ 131.0933 1.553 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.163 4.585 169235 KYNURENINE (M+H)+ 208.083 2.235 161166 L-ALLOTHREONINE (M+H)+[-H2O] 119.0577 0.61 99289 L-ARGININE (M+H)+ 174.1089 0.606 6322 L-HISTIDINE (M+H)+ 155.0683 0.624 6274 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.687 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+ 138.0474 5.317 227 LANTHIONINE (M+H)+ 208.048 0.572 102950 LITHOCHOLIC ACID (M+NA)+ 376.3003 22.296 9903 LYSINE (M+H)+ 146.1055 0.535 5962 LYSINE (M+NA)+ 146.1054 0.573 5962 MANNOSE-6-PHOSPHATE (M+H)+[-H2O] 260.029 0.566 439198 MANNOSE-6-PHOSPHATE (M+NA)+ 260.0279 0.573 439198 METHIONINE (M+H)+ 149.0507 0.987 6137 METHYL JASMONATE (M+NA)+ 224.1412 15.945 5281929 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.0833 0.627 64969 N-ACETYL-ASPARTIC ACID (M+H)+ 175.0478 0.99 65065 N-ACETYL-ASPARTIC ACID (M+H)+[-H2O] 175.0467 0.992 65065 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.046 0.987 65065 N-ACETYL-D-MANNOSAMINE (M+NA)+ 221.0914 0.672 53477792 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0611 4.099 448580 N-ACETYL-DL-SERINE (M+H)+ 147.054 0.765 65249 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0524 0.815 65249 N-ACETYL-GLUTAMIC ACID (M+H)+ 189.0639 1.349 185 N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O] 189.0633 1.339 185 N-ACETYL-GLUTAMIC ACID (M+NA)+ 189.0627 1.338 185 N-ACETYLGALACTOSAMINE (M+H)+ 221.0887 0.69 35717 N-ACETYLPUTRESCINE (M+H)+ 130.1091 0.694 122356 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 188.1133 0.697 92907 N-METHYL-ASPARTIC ACID (M+NA)+ 147.054 0.59 4376 NAD (M+2H)+2 663.1098 1.03 5893 NAD (M+H)+ 663.11 1.018 5893 NAD (M+NA)+ 663.1081 1.031 5893 NICOTINAMIDE (M+H)+ 122.0479 1.125 936 NICOTINE (M+H)+ 162.1134 1.232 157672 OCTOPAMINE (M+H)+[-H2O] 153.0765 0.839 440266 OLEIC ACID (M+NA)+ 282.2563 22.519 445639 OLEOYL-GLYCEROL (M+H)+ 356.2881 22.701 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2907 22.712 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2936 22.708 5319879 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 216.1729 17.007 79034 ORNITHINE (M+H)+ 132.0897 0.54 6262 PANTOTHENIC ACID (M+H)+ 219.1111 3.196 6613 PANTOTHENIC ACID (M+NA)+ 219.1113 3.248 6613 PHENYLALANINE (M+H)+ 165.0773 2.459 6140 PHOSPHOCREATINE (M+H)+ 211.0338 0.722 9548602 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1032 0.669 83228 PROLINE (M+H)+ 115.0626 0.679 145742 PROLINE (M+NA)+ 115.0627 0.671 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.131 1.655 107738 PROTOPORPHYRIN (M+H)+ 562.2637 22.946 4971 PURINE (M+H)+ 120.0437 1.432 1044 PURINE (M+NA)+ 120.0433 1.44 1044 PUTRESCINE (M+H)+ 88.0986 0.657 1045 PYRIDOXAL #2 (M+H)+ 167.0578 2.008 1050 PYRIDOXAL #2 (M+H)+[-H2O] 167.0588 2.105 1050 PYRIDOXAL (M+H)+ 167.058 0.955 1050 PYRIDOXAL PHOSPHATE (M+H)+ 247.0249 1.378 1051 PYRIDOXINE (M+H)+ 169.074 1.118 1054 RAFFINOSE (M+K)+ 504.1679 0.731 439242 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1243 1.539 439155 S-ADENOSYLMETHIONINE (M+H)+ 398.1374 0.688 34755 SARCOSINE (M+H)+ 89.0465 0.685 1088 SERINE (M+H)+ 105.0418 0.99 617 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1011 0.639 439285 SPERMIDINE (M+H)+ 145.1575 0.512 1102 SPERMIDINE (M+NA)+ 145.1584 0.547 1102 SPERMINE (M+H)+ 202.2159 0.494 1103 SPHINGOSINE (M+H)+ 299.2827 20.331 5280335 STACHYOSE (M+K)+ 666.2205 0.656 439531 STACHYOSE (M+NA)+ 666.2131 0.648 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3581 21.589 52922056 SUCROSE (M+NA)+ 342.1165 0.671 5988 THIAMIN M+ 265.1117 0.688 1130 THIAMIN M+[-C6H9NOS] 265.1109 0.686 1130 THREONINE (M+H)+[-H2O] 119.0579 0.894 6288 THYMIDINE (M+NA)+ 242.094 2.823 5789 THYMIDINE 5'-MONOPHOSPHATE (2M+NA)+ 322.0527 1.44 12803287 THYROTROPIN RELEASING HORMONE (M+NA)+ 362.17 1.479 638678 TRYPTOPHAN (M+H)+ 204.0865 3.687 6305 TRYPTOPHAN (M+NA)+ 204.087 3.682 6305 TYROSINE (M+H)+ 181.0732 1.335 6057 TYROSINE (M+NA)+ 181.0732 1.332 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.0787 0.932 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (M+H)+ 607.0807 1.213 445675 UDP-N-ACETYL-D-GLUCOSAMINE (M+NA)+ 607.08 1.232 445675 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0364 0.857 6030 UROCANIC ACID (M+H)+ 138.0436 0.944 736715 VALINE (M+H)+ 117.0791 0.891 6287 VALINE (M+NA)+ 117.0774 0.873 6287 VITAMIN B12 (M+2H)+2 1354.5659 6.928 118701016 VITAMIN B12 (M+2NA)+2 1354.569 6.935 118701016 ZEATIN [ISTD] (M+H)+ 219.1125 3.954 449093 METABOLITES_END #END