#METABOLOMICS WORKBENCH araskind_20170619_133932 DATATRACK_ID:1024 STUDY_ID:ST000722 ANALYSIS_ID:AN001129 PROJECT_ID:PR000519 VERSION 1 CREATED_ON July 2, 2017, 9:37 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Diapause PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Comparing the metabolome/lipidome profiles of diapausing and non-diapausing PR:PROJECT_SUMMARY aedes albopictus eggs PR:INSTITUTE Georgetown University PR:DEPARTMENT Department of Biology PR:LABORATORY Armbruster Lab PR:LAST_NAME Armbruster PR:FIRST_NAME Peter PR:ADDRESS Washington, D.C. PR:EMAIL paa9@georgetown.edu PR:PHONE 202-687-2567 #STUDY ST:STUDY_TITLE Metabolomics of Diapause in Aedes albopictus ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Replicate populations of Aedes albopictus were reared under diapause-inducing ST:STUDY_SUMMARY short day photoperiod (8h light: 16h dark) and diapause-averting long day ST:STUDY_SUMMARY photoperiod (16h light:8h dark). Eggs were collected from each replicate and ST:STUDY_SUMMARY snap-frozen 11d post-oviposition. We hope to characterize the metabolomic and ST:STUDY_SUMMARY lipidomic profiles of diapausing eggs relative to non-diapause eggs. 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 16 #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Aedes albopictus SU:TAXONOMY_ID 7160 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0016263 S00026036 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016264 S00026037 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016265 S00026038 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016266 S00026039 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016267 S00026040 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016268 S00026041 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016269 S00026042 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016270 S00026043 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016271 S00026044 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016272 S00026045 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016273 S00026046 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016274 S00026047 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016275 S00026048 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016276 S00026049 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016277 S00026050 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016278 S00026051 Diapause:Non-Diapause #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 normalized MS_METABOLITE_DATA_START Samples S00026044 S00026045 S00026046 S00026047 S00026048 S00026049 S00026050 S00026051 Factors Diapause:Diapause Diapause:Diapause Diapause:Diapause Diapause:Diapause Diapause:Non-Diapause Diapause:Non-Diapause Diapause:Non-Diapause Diapause:Non-Diapause 1-METHYLURIC ACID (M+H)+ 22643 25545 25786 41392 42292 43370 39313 47160 1-METHYLXANTHINE (M+H)+ 3434272 4319671 4370984 6048927 5275845 5450238 4715302 6418004 1-METHYLXANTHINE (M+NA)+ 40319 55604 50675 78484 67649 66006 56169 76738 1-PHENYLETHANOL (M+H)+[-H2O] 1031 1044 706 1510 1365 28068 1905 1298 16:0 LYSO PC (M+H)+ 302387 344614 310173 431982 474565 511566 479953 344414 16:0 LYSO PC (M+NA)+ 405531 422130 347956 639711 440529 598515 642600 470446 16:0-18:0 PC (M+H)+ 202050 173824 118439 266732 208517 161841 160844 171026 16:0-18:0 PC (M+NA)+ 246526 188403 53716 160374 125035 65608 70179 93512 18:0 LYSO-PE (M+H)+ 164068 161281 115199 231948 213588 219274 202083 143718 18:0 LYSO-PE (M+NA)+ 58060 50135 34422 72942 64534 66109 57648 31705 2'-DEOXYGUANOSINE #2 (M+H)+ 43173 103454 101340 189277 371295 231086 250759 144695 2'-DEOXYINOSINE (2M+NA)+ 811 30800 8621 88633 433539 105989 208886 10479 2'-DEOXYINOSINE (M+NA)+ 8729 35771 24853 123288 176390 129682 227637 46553 2-DEOXY-D-GLUCOSE (M+NA)+ 710 557 3222 3568 4123 4180 4623 2677 20:0 LYSO PC (M+H)+ 5684 5857 7196 7247 7194 11018 9819 8801 20:0 LYSO PC (M+NA)+ 8189 750 3301 1783 2729 3906 2624 2762 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 6249 6722 10399 15101 10838 12276 15461 14886 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 14608 14173 18124 23060 18990 25657 25175 24555 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 6590 7346 7440 10363 10752 13778 15579 20295 3-HYDROXYKYNURENINE (M+H)+ 118591 141271 113856 187809 125678 172299 135581 221555 3-METHYLADENINE (M+NA)+ 61962 56702 102097 147918 64958 83980 113098 118252 3-METHYLXANTHINE (M+H)+ 30733772 38128344 39528064 55139076 47460412 49036732 43378124 58855452 4-ACETAMIDOBUTANOIC ACID (M+H)+ 27228 28732 33885 42864 38433 46858 45316 48939 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 33015 33983 51284 65589 48317 70125 76737 74840 4-PYRIDOXIC ACID (M+H)+ 13006 11772 12940 17812 27572 30314 18382 19854 5'-DEOXYADENOSINE (M+H)+ 92223 136756 75603 101407 206654 150722 99460 169609 5'-METHYLTHIOADENOSINE (M+H)+ 74666 125486 135175 84263 87371 183779 132559 147591 5-HYDROXYINDOLEACETIC ACID (M+H)+ 121973 147327 142903 182508 175654 156265 127558 167150 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 211560 266977 251811 326389 284701 274704 210541 280279 5-HYDROXYTRYPTOPHAN (M+H)+ 16170 20709 18383 22132 16997 27128 16858 22813 5-OXOPROLINE (M+H)+ 805041 1379505 1601606 1389266 1157238 1623490 1448522 2000793 5-VALEROLACTONE (M+H)+ 4626 6153 4425 5235 4743 6800 6850 7133 ACETYLCARNITINE (M+H)+ 1925702 2196891 1814662 2456704 1626345 2260328 1419922 2221069 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 41244 48855 55465 72215 73308 90974 65617 83534 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 873851 971137 1344367 2025052 1652586 2214976 2054155 2358620 ADIPIC ACID (M+H)+ 10655 14725 25285 32897 23476 35219 36658 40864 ADIPIC ACID (M+NA)+ 18658 21517 31126 34798 20116 64286 35778 45002 AGMATINE (M+H)+ 9178 10073 8607 8414 9692 7168 4291 8429 ALANINE (M+H)+ 39347 49210 66149 93578 69827 59211 82602 103700 ALLANTOIN (M+H)+ 16426 16825 24302 33778 10434 36396 40717 36957 ALLOPREGNANOLONE (M+H)+[-H2O] 19547 34190 25582 33331 24899 29266 17934 19620 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 1089 1260 7338 8274 4461 7875 4342 2376 ALPHA-TOCOPHEROL (M+H)+ 3716 4637 3304 8826 4530 5477 7133 7006 ASPARTIC ACID (M+H)+ 4288 4827 6616 14381 4599 3528 9327 4810 AZELAIC ACID (M+NA)+ 90616 119532 72649 154809 187373 212893 210617 293382 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 22135 24923 35887 45155 22902 38491 32769 44485 BIOTIN (M+H)+ 21765 20788 23199 28782 19996 22794 11409 20716 BIOTIN (M+NA)+ 14340 12792 8303 13324 4499 4440 4157 6672 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 20390 17663 24013 32435 18070 31094 37546 35950 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 161189 125024 166594 229763 125079 198633 259963 213950 BIURET (M+H)+ 29536 75388 41876 58362 114889 76570 21474 95771 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 3012 2614 2743 3176 2845 1901 2669 2878 CALCIDIOL (M+H)+[-H2O] 3259 773 1912 2693 19866 2583 CARNITINE (M+H)+ 424140 434137 419366 576662 498099 529562 520417 581656 CARNOSINE (M+H)+ 7259 8026 12904 15837 15499 16047 15322 19175 CARNOSINE (M+NA)+ 79321 91900 129274 200390 106716 147457 139266 162010 CHOLESTEROL (M+H)+[-H2O] 388146 375256 260437 569216 455187 440335 551025 552073 CHOLINE PHOSPHATE (M+H)+ 34036 36313 51539 47688 76354 101039 109182 105789 CITRAMALIC ACID (M+H)+[-H2O] 8867 4732 18502 19040 9853 15516 28034 20699 CITRULLINE (M+H)+ 5163 4515 3394 6308 8609 9624 7975 8384 CITRULLINE (M+NA)+ 4455 14843 53243 29484 64417 41580 CMP (M+H)+ 4103 3721 8636 15381 13686 17237 18555 12413 CREATININE (M+NA)+ 3665 1108 3085 3953 5215 2315 1078 8309 CYSTATHIONINE (M+H)+ 10549 6102 16474 30646 11882 23098 29008 25704 CYSTATHIONINE (M+H)+[-H2O] 1324 4646 7877 13253 10060 15116 17114 11181 CYSTATHIONINE (M+NA)+ 1196 1247 3337 4916 2206 3720 6164 6225 CYSTINE (M+H)+ 1234 1639 3473 4676 1813 4078 5562 5860 CYSTINE (M+NA)+ 1390 1728 3324 3802 1704 3636 3661 3717 CYTIDINE (2M+H)+ 18575 31489 19380 35665 43410 37709 36539 34402 CYTOSINE (M+NA)+ 18791 23664 21619 22876 33801 21878 11032 21129 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 2630 2265 1282 7928 1737 3848 1999 5519 DECANOIC ACID (2M+NA)+ 29773 22219 33153 47544 24425 80903 36202 27156 DEOXYCYTIDINE (2M+H)+ 29506 22210 37939 42666 55868 45779 49122 53749 DEOXYCYTIDINE (M+H)+ 2677 8353 6305 6258 34243 15770 40600 16109 DEOXYURIDINE (M+NA)+ 789 3103 3144 21055 19362 11349 22975 5299 DIHYDROOROTIC ACID (M+H)+ 34780 31335 35091 68960 59066 124714 136094 122869 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 106145 88107 41872 120056 109275 65564 71785 71364 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+NA)+ 47703 42613 20842 48138 39988 31295 36107 36914 DODECENOYLCARNITINE (*) II M+ 1500 1396 1790 2909 8143 7425 15278 5273 EICOSANOYLCARNITINE (*) (M+H)+ 23907 26551 15110 28409 31072 34559 26905 29851 EICOSATRIENOYLCARNITINE (*) M+ 2815 3041 2057 4641 3267 3635 3582 5147 EICOSENOYLCARNITINE (*) (M+H)+ 4505 4827 2682 4980 4818 6579 5616 12661 ELAIDIC ACID (M+H)+ 36907 38434 37946 69765 50453 61683 82235 68612 EPIBRASSINOLIDE [ISTD] (M+H)+ 1682024 2195309 3065367 4767827 3212606 4183831 4826657 4925140 EPIBRASSINOLIDE [ISTD] (M+NA)+ 1275786 1578812 2193719 3398971 2312044 2972801 3449684 3590476 ETHANOLAMINE (M+NA)+ 10317 14769 16130 26144 14148 21311 21412 23777 ETHYLMALONIC ACID (M+NA)+ 2755 2499 4807 5772 3617 7342 7197 8256 FLUCYTOSINE (M+H)+ 50348 68622 294428 174971 107663 127343 153539 139258 GAMMA-BUTYROLACTONE (M+H)+ 1801 958 1770 1421 4771 2904 3577 13673 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 98406 105700 145206 205987 134875 200579 182354 187446 GAMMA-LINOLENIC ACID (M+NA)+ 283549 251369 269366 476187 270110 364567 335393 384835 GLUCOSAMINE 6-PHOSPHATE (M+H)+[-H2O] 2936 3233 4036 6089 4531 5723 3538 7750 GLUCOSE (M+NA)+ 36630 43916 60514 104172 47849 112496 84697 94859 GLUTAMIC ACID (M+H)+ 204246 293570 335888 472128 278889 522287 443858 456200 GLUTAMIC ACID (M+H)+[-H2O] 100039 99817 143226 236678 124974 179242 193854 205473 GLUTAMINE (M+NA)+ 9826 15816 18089 30966 23778 21972 21259 17122 GLUTARIC ACID (M+NA)+ 1701 2580 1806 1978 5658 5778 3544 27870 GLUTATHIONE OXIDIZED (M+H)+ 6209 8284 13001 23382 12021 20911 18838 14974 GLYCEROL MYRISTATE (M+H)+[-H2O] 13555 13245 17954 27046 18726 35530 23684 27632 GLYCEROL MYRISTATE (M+NA)+ 48680 45434 56222 90597 29057 106975 71502 95219 GUANINE (M+H)+ 428320 526540 550615 812020 673518 618389 656226 831938 GUANOSINE (M+H)+ 2246957 2854441 2370584 3474896 3730196 3744842 3150873 3708075 GUANOSINE 5'-PHOSPHATE (M+H)+ 16950 19689 36836 37916 28850 40624 50017 40807 HIPPURIC ACID (M+H)+ 8995 12452 10324 13304 17399 21278 22075 25654 HIPPURIC ACID (M+NA)+ 12697 15456 15152 18630 21670 33931 29837 39900 HISTAMINE (M+H)+ 259440 253906 261544 386556 437210 727667 412414 560797 HISTAMINE (M+NA)+ 740 2200 3762 1110 912 6976 6595 1590 HOMOGENTISIC ACID (M+H)+ 4299 5383 6759 11261 7149 8979 12659 12462 HOMOVANILLIC ACID (M+H)+ 80571 11083 14576 17538 18403 32423 21488 28909 HYPOXANTHINE (M+H)+ 606053 525705 1013097 1563820 1316482 1104057 1643655 1606770 INOSINE (M+H)+ 4384620 4989598 4594315 6648136 6883561 7025917 5655245 6861291 INOSINE (M+NA)+ 598974 738729 1100418 1820073 1081944 1461692 1868059 1682715 INOSINE 5'-PHOSPHATE (M+H)+ 97041 105468 171025 227451 154613 156238 222410 269572 ISOLEUCINE (M+NA)+ 187848 238816 288492 395465 271695 328029 334903 417493 KYNURENIC ACID (M+H)+ 171796 119780 107346 194385 217132 177422 148021 248470 KYNURENIC ACID (M+NA)+ 5299 4006 4547 6833 7235 4825 5295 7969 KYNURENINE (M+H)+ 381455 312312 167835 237404 234029 253479 240352 413332 L-ALLOTHREONINE (M+H)+[-H2O] 32043 29102 46160 62085 47170 56518 61753 65509 L-ARGININE (M+H)+ 16207 27478 38629 41105 25500 19732 47703 69588 L-HISTIDINE (M+H)+ 131237 181953 248578 440741 269635 334031 424367 365584 L-HISTIDINE (M+NA)+ 23780 31741 37101 59877 38136 45783 49066 54994 L-METHIONINE SULFOXIMINE (M+NA)+ 47352 66257 82960 146732 99647 123829 131750 139499 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 2295876 3025627 4708854 7748700 4727936 6738733 8021709 7913079 LANTHIONINE (M+H)+ 659 6471 11691 2892 8970 16187 7278 LANTHIONINE (M+NA)+ 714 1402 2566 5124 2103 3679 5097 6131 LAUROYLCARNITINE (M+H)+ 6143 8192 6921 10917 16674 30979 25697 25758 LEUCINE (M+H)+ 46778848 59179256 65661048 90950224 71652272 75632280 73623992 95147856 LEUKOTRIENE B4 (M+H)+ 12273 10603 14633 19443 15714 18437 23481 24291 LEUKOTRIENE B4 (M+H)+[-H2O] 3837 5996 17078 10797 6737 23506 10329 14756 LEUKOTRIENE B4 (M+NA)+ 7831 4611 5820 9690 6364 9197 9915 8180 LINOLEOYLCARNITINE (*) (M+H)+ 152320 142513 157342 229519 181870 187781 238051 217856 LITHOCHOLIC ACID (M+NA)+ 18142 15095 14173 41562 19182 33593 30185 18937 LYSINE (M+H)+ 264262 333734 514807 729293 416354 567770 586991 735384 LYSINE (M+NA)+ 12240 17501 22636 32184 16871 28039 23869 32051 MALIC ACID (M+NA)+ 12682 15131 36703 51462 25810 47297 42409 35973 METHIONINE (M+H)+ 8112545 10361979 10324688 14287040 12234329 12016383 10948773 15507258 METHYL BETA-D-GALACTOSIDE (M+NA)+ 164882 143327 141499 264252 138238 242964 362910 379058 METHYL JASMONATE (M+H)+ 13414 15491 21410 34408 20829 25998 32555 34758 METHYL JASMONATE (M+NA)+ 38541 36468 60002 89907 58324 78269 87297 88570 MYRISTOYLCARNITINE (*) (M+H)+ 29593 42663 34288 53278 42157 91879 65850 94693 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 4130 5388 7476 10161 7616 8259 9669 10756 N-ACETYL-ASPARTIC ACID (M+H)+ 463397 481913 609677 872962 691420 844656 908886 922916 N-ACETYL-ASPARTIC ACID (M+H)+[-H2O] 172145 185466 240285 342333 269804 327852 344444 350845 N-ACETYL-ASPARTIC ACID (M+NA)+ 248758 247732 392346 614491 379748 561903 742041 634513 N-ACETYL-D-GLUCOSAMINE (M+H)+ 10640 23677 31119 53812 5975 44308 38210 19919 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 1591 907 3862 5656 1590 4425 5172 4801 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 6067 3503 6987 9466 3443 8442 8355 6309 N-ACETYL-D-TRYPTOPHAN (M+H)+ 4991 6779 2670 7231 4087 4594 2357 2013 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 36054 44841 42379 54521 52531 48055 35127 48174 N-ACETYL-GLUTAMIC ACID (M+H)+ 286820 260177 429152 613882 275135 306439 398953 427815 N-ACETYL-GLUTAMIC ACID (M+NA)+ 212131 198738 359345 540157 214654 305672 417531 385540 N-ACETYL-L-LEUCINE (M+H)+ 11173 22658 25089 18504 16662 21194 19014 21154 N-ACETYL-L-LEUCINE (M+NA)+ 18898 40728 40804 29140 31011 32534 33879 32465 N-ACETYL-L-PHENYLALANINE (M+H)+ 5254 9010 5449 9772 8182 5477 6879 9864 N-ACETYL-L-PHENYLALANINE (M+NA)+ 5841 11491 9837 12237 10636 7639 9984 13321 N-ACETYLNEURAMINIC ACID (M+H)+ 2798 6309 1774 4781 4594 2224 2276 2498 N-ACETYLSEROTONIN (M+H)+ 3055 3967 5409 5753 9013 9422 8819 8286 N-ACETYLSEROTONIN (M+NA)+ 3845 4719 6519 9446 11728 14991 9438 12709 N-CYCLOHEXYLFORMAMIDE (M+H)+ 15109 17142 28067 39841 27092 38432 41114 45127 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 7799 7505 16769 24637 13254 22254 24033 22943 N-METHYL-ASPARTIC ACID (M+NA)+ 4545 2849 5359 7549 2805 3796 8479 N-OLEOYLGLYCINE (M+H)+ 17776 16684 26069 25810 54845 38482 52914 50911 N-OLEOYLGLYCINE (M+NA)+ 14677 16313 34931 18852 84755 54932 76051 61729 NAD (M+H)+ 8950 9046 9082 15949 12274 14698 13278 14870 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 4141 4954 6340 10803 7615 12366 11152 10994 NICOTINIC ACID (M+H)+ 810489 888619 1142833 1670169 1694931 1731965 1814153 2123422 NONANOIC ACID (M+NA)+ 6619 8441 10205 15562 9950 12775 15101 17756 OCTACOSANOIC ACID (M+H)+ 9765 8730 6929 13657 9789 9971 13779 12850 OCTOPAMINE (M+H)+ 4209 5479 3145 7346 28692 28579 30461 19563 OLEAMIDE (M+H)+ 20383 9851 8212 24976 18491 18499 33963 26340 OLEIC ACID (M+H)+ 38027 37831 53706 67705 52874 65083 85181 89048 OLEIC ACID (M+NA)+ 180744 113791 178685 213164 156190 214142 252474 280448 OLEOYL-GLYCEROL (M+H)+ 56625 45147 36503 74762 37086 46806 44873 80364 OLEOYL-GLYCEROL (M+H)+[-H2O] 33221 25864 17402 44606 25758 29207 36968 50913 OLEOYL-GLYCEROL (M+NA)+ 1477421 1118284 839508 1705628 742467 1001591 889607 1643133 OLEOYLCARNITINE (*) (M+H)+ 615813 647773 488948 943986 634802 670188 725623 872170 OPHTHALMIC ACID (M+H)+ 199555 237985 234406 385777 313473 368515 298370 423808 ORNITHINE (M+H)+ 7142 8304 14729 21694 11826 24639 26374 24366 PALMITOLEYLCARNITINE (*) M+ 1089597 1301866 1315466 2332338 1249535 1466628 1503783 1886502 PALMITOYLCARNITINE (M+H)+ 310717 328407 251963 456211 307123 399324 369542 477404 PANTOTHENIC ACID (M+H)+ 763335 887175 692802 1127336 1166126 1491637 984173 1079627 PANTOTHENIC ACID (M+NA)+ 350865 396910 469000 823090 641631 1007239 794904 831429 PHENETHYLAMINE (M+H)+ 2277 1152 2587 4082 2901 59605 4008 4677 PHENYLALANINE (M+H)+ 562314 715816 700010 1010526 730601 912301 932327 998919 PIMELIC ACID (M+H)+[-H2O] 15789 13347 15546 19099 19927 20465 18836 15850 PIMELIC ACID (M+NA)+ 77459 75716 94476 107176 88628 106295 78897 98620 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 4028 5229 20738 11214 11229 8084 12185 7936 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 3683 45189 2712 5194 6176 PROLINE (M+H)+ 583094 683241 838994 1317626 585876 959810 960022 1127239 PROPIONYLCARNITINE (*) (M+H)+ 38699 54138 34032 42747 43362 36267 31112 55806 PURINE (M+H)+ 20983 28395 32826 41771 43571 96080 48095 51455 PUTRESCINE (M+H)+ 4008 3742 5598 8038 4537 6152 8215 7838 PYRIDOXAL (M+H)+[-H2O] 8042810 10254385 10245211 14174738 12141324 10498674 10879369 15384877 RAFFINOSE (M+K)+ 44819 52322 50605 72152 52902 59434 63938 69072 RAFFINOSE (M+NA)+ 44050 49978 67522 102318 52405 76774 104651 87754 RIBOFLAVIN (M+H)+ 179084 152233 132930 173142 104844 139115 87199 119520 RIBOFLAVIN (M+NA)+ 87766 77754 61852 68488 54352 53232 26953 58190 SARCOSINE (M+H)+ 15701 13474 20247 31532 24821 33439 31532 35595 SELENOMETHIONINE (M+H)+ 3377 4882 7092 10367 6127 14573 16061 14113 SERINE (M+H)+ 36184 39664 47085 66855 56242 52903 51040 71257 SEROTONIN (M+H)+ 5144 6253 3436 3989 4542 4033 4398 7662 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 281896 372899 437762 565251 623778 639147 657975 701652 SPERMIDINE (M+H)+ 135866 124192 32232 74953 97481 36870 33715 52271 SPHINGANINE (M+H)+ 15529 9722 7727 11495 12982 53511 11317 16894 SPHINGOSINE (M+H)+ 8068 7790 7101 14333 7934 51673 10342 8977 SPHINGOSINE (M+H)+[-H2O] 1142 1391 982 2339 1533 8995 2384 2292 STACHYOSE (M+K)+ 6406 6356 7688 10567 7255 7769 10597 13737 STACHYOSE (M+NA)+ 6087 7378 10789 16243 8054 12550 19177 16141 STEAROYLCARNITINE (*) (M+H)+ 57982 70682 34917 71207 68031 90101 69379 100708 SUBERIC ACID (M+H)+ 2799 3427 4546 4046 4391 11328 6906 10519 SUBERIC ACID (M+H)+[-H2O] 10683 12817 19333 22526 17918 39840 25208 35492 SUCROSE (M+NA)+ 92975 90228 123819 184165 106566 134882 168303 150717 SULFADIMETHOXINE (M+H)+ 103808 111217 133768 343001 205302 304687 398961 601151 SULFADIMETHOXINE (M+NA)+ 72766 81135 85900 213851 143719 188336 243825 382545 TAUROLITHOCHOLIC ACID (2M+NA)+ 2125 6217 12433 4043 19618 13016 6472 15631 TAUROLITHOCHOLIC ACID (M+NA)+ 4654 7261 7518 8125 6809 10321 6744 10224 TETRADECENOYLCARNITINE (*) M+ 9762 10663 9511 14458 20611 33835 36167 30442 THEOBROMINE (M+NA)+ 4311 6496 10361 18720 9438 14961 16766 15055 THIAMIN M+ 5152 3316 8250 6997 5444 5878 6559 11325 THREONINE (M+H)+[-H2O] 56335 55138 75218 100517 73646 89054 76341 105145 THROMBOXANE B2 (M+H)+ 38480 THYMIDINE (M+H)+ 2090 9020 4021 8447 THYMIDINE (M+NA)+ 23184 82071 87684 249660 346931 219601 354978 97216 THYMINE (M+H)+ 1584 6639 3368 3608 83757 45868 38715 11830 TRYPTOPHAN (M+H)+ 7300638 9760315 8315444 10830447 10912645 10362130 7113485 10851917 TRYPTOPHAN (M+NA)+ 74055 108657 127207 182051 145334 188243 141343 176418 TYROSINE (M+H)+ 20394614 23018176 28714084 39409716 27225152 28029900 32179532 37186984 TYROSINE (M+NA)+ 44147 53216 78300 110204 62388 58178 106518 103825 URACIL (M+H)+ 188897 213680 277480 461200 327565 344735 405351 414057 URIC ACID (M+H)+ 45172 52878 44224 76567 49386 32914 57271 118644 URIDINE (M+H)+ 23589 30659 32457 59865 37347 41567 53378 50285 URIDINE (M+NA)+ 25760 34104 34595 58234 38301 25070 53525 56310 URIDINE-5-MONOPHOSPHATE (M+H)+ 5536 5683 12218 16671 13253 14080 20242 20423 URSODIOL (M+NA)+ 4993 8644 10126 11957 6739 13095 14154 12326 VALINE (M+H)+ 9566147 10995337 12615079 18365188 13037171 14986539 15022404 18282748 XANTHINE (M+H)+ 17021 32665 72188 29122 184376 92180 147206 141346 XANTHOSINE (M+H)+ 79950 79360 73928 95969 83819 97960 90749 126158 XANTHOSINE (M+NA)+ 21692 23891 38075 55138 31234 53670 63009 68186 XANTHURENIC ACID (M+H)+ 2286930 2507871 2521906 2682372 2826920 3220392 2249159 3467930 XANTHURENIC ACID (M+NA)+ 36478 42452 51417 56625 52889 63056 50238 67816 ZEATIN [ISTD] (M+H)+ 919172 1116275 1666203 2588119 1687425 2335815 2754455 2769001 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-METHYLURIC ACID (M+H)+ 182.0437 2.213 69726 1-METHYLXANTHINE (M+H)+ 166.0483 2.48 80220 1-METHYLXANTHINE (M+NA)+ 166.0473 2.491 80220 1-PHENYLETHANOL (M+H)+[-H2O] 122.073 2.749 7409 16:0 LYSO PC (M+H)+ 495.3326 22.28 460602 16:0 LYSO PC (M+NA)+ 495.3283 22.257 460602 16:0-18:0 PC (M+H)+ 761.5944 25.571 18631368 16:0-18:0 PC (M+NA)+ 761.5963 25.608 18631368 18:0 LYSO-PE (M+H)+ 481.3177 22.67 9547068 18:0 LYSO-PE (M+NA)+ 481.3194 22.667 9547068 2'-DEOXYGUANOSINE #2 (M+H)+ 267.0973 2.052 187790 2'-DEOXYINOSINE (2M+NA)+ 252.0873 2.096 65058 2'-DEOXYINOSINE (M+NA)+ 252.0872 2.094 65058 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0661 0.673 439268 20:0 LYSO PC (M+H)+ 551.396 23.002 24779473 20:0 LYSO PC (M+NA)+ 551.3981 22.968 24779473 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3431 22.836 65094 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0634 1.754 64956 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0365 4.845 101 3-HYDROXYKYNURENINE (M+H)+ 224.0763 1.244 11811 3-METHYLADENINE (M+NA)+ 149.0679 1.068 1673 3-METHYLXANTHINE (M+H)+ 166.0522 2.48 70639 4-ACETAMIDOBUTANOIC ACID (M+H)+ 145.0733 1.69 18189 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.073 1.761 18189 4-PYRIDOXIC ACID (M+H)+ 183.0536 1.965 6723 5'-DEOXYADENOSINE (M+H)+ 251.103 2.572 439182 5'-METHYLTHIOADENOSINE (M+H)+ 297.0912 4.477 439176 5-HYDROXYINDOLEACETIC ACID (M+H)+ 191.0614 4.163 1826 5-HYDROXYINDOLEACETIC ACID (M+NA)+ 191.06 4.117 1826 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0811 1.734 439280 5-OXOPROLINE (M+H)+ 129.0413 1.178 7405 5-VALEROLACTONE (M+H)+ 100.0524 2.143 10953 ACETYLCARNITINE (M+H)+ 203.1152 0.903 18230 ADENOSINE 5'-MONOPHOSPHATE (2M+H)+ 347.059 0.926 6083 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0616 0.923 6083 ADIPIC ACID (M+H)+ 146.0555 3.583 196 ADIPIC ACID (M+NA)+ 146.0573 3.577 196 AGMATINE (M+H)+ 130.1209 0.504 199 ALANINE (M+H)+ 89.0471 1.023 5950 ALLANTOIN (M+H)+ 158.0414 0.717 439714 ALLOPREGNANOLONE (M+H)+[-H2O] 318.2508 20.846 92787 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 146.0207 1.021 51 ALPHA-TOCOPHEROL (M+H)+ 430.3809 24.601 14985 ASPARTIC ACID (M+H)+ 133.0375 0.58 5960 AZELAIC ACID (M+NA)+ 188.1083 10.742 2266 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 240.1175 0.67 112072 BIOTIN (M+H)+ 244.0884 6.342 11966127 BIOTIN (M+NA)+ 244.0888 6.321 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2785 23.108 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2781 23.103 8343 BIURET (M+H)+ 103.0382 0.721 7913 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 643.5002 23.196 46891735 CALCIDIOL (M+H)+[-H2O] 400.3295 22.622 5283731 CARNITINE (M+H)+ 161.1027 0.648 10917 CARNOSINE (M+H)+ 226.1074 0.559 439224 CARNOSINE (M+NA)+ 226.1105 0.652 439224 CHOLESTEROL (M+H)+[-H2O] 386.3554 24.685 5997 CHOLINE PHOSPHATE (M+H)+ 183.0673 0.699 1014 CITRAMALIC ACID (M+H)+[-H2O] 148.0351 1.294 441696 CITRULLINE (M+H)+ 175.0929 0.665 9750 CITRULLINE (M+NA)+ 175.0963 0.659 9750 CMP (M+H)+ 323.0469 0.68 6131 CREATININE (M+NA)+ 113.0599 0.65 588 CYSTATHIONINE (M+H)+ 222.0671 0.63 439258 CYSTATHIONINE (M+H)+[-H2O] 222.0667 0.629 439258 CYSTATHIONINE (M+NA)+ 222.066 0.573 439258 CYSTINE (M+H)+ 240.0213 0.581 6857538 CYSTINE (M+NA)+ 240.0263 0.618 6857538 CYTIDINE (2M+H)+ 243.0863 0.823 6175 CYTOSINE (M+NA)+ 111.0418 0.719 597 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 259.0378 0.584 3330962 DECANOIC ACID (2M+NA)+ 172.1443 22.744 2969 DEOXYCYTIDINE (2M+H)+ 227.0919 1.012 13711 DEOXYCYTIDINE (M+H)+ 227.0924 0.926 13711 DEOXYURIDINE (M+NA)+ 228.0726 1.66 13712 DIHYDROOROTIC ACID (M+H)+ 158.0349 0.907 1149667 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+H)+ 691.5231 24.717 445468 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M+NA)+ 691.5251 24.719 445468 DODECENOYLCARNITINE (*) II M+ 342.2642 16.656 53481671 EICOSANOYLCARNITINE (*) (M+H)+ 455.3955 22.039 53477833 EICOSATRIENOYLCARNITINE (*) M+ 422.3201 21.171 87076458 EICOSENOYLCARNITINE (*) (M+H)+ 453.3785 21.824 71464507 ELAIDIC ACID (M+H)+ 282.2569 22.94 637517 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3463 19.981 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3465 19.981 115196 ETHANOLAMINE (M+NA)+ 61.0537 0.571 700 ETHYLMALONIC ACID (M+NA)+ 132.0416 2.617 11756 FLUCYTOSINE (M+H)+ 129.0355 0.667 3366 GAMMA-BUTYROLACTONE (M+H)+ 86.0367 2.068 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+ 250.0625 0.953 123938 GAMMA-LINOLENIC ACID (M+NA)+ 278.2231 22.858 5280933 GLUCOSAMINE 6-PHOSPHATE (M+H)+[-H2O] 259.042 0.582 439217 GLUCOSE (M+NA)+ 180.0639 0.732 5793 GLUTAMIC ACID (M+H)+ 147.0536 0.721 33032 GLUTAMIC ACID (M+H)+[-H2O] 147.0509 0.581 33032 GLUTAMINE (M+NA)+ 146.0671 0.575 5961 GLUTARIC ACID (M+NA)+ 132.0424 2.061 743 GLUTATHIONE OXIDIZED (M+H)+ 612.1473 1.371 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2415 22.116 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2448 22.156 79050 GUANINE (M+H)+ 151.0473 0.904 764 GUANOSINE (M+H)+ 283.0927 1.831 6802 GUANOSINE 5'-PHOSPHATE (M+H)+ 363.0579 0.978 6804 HIPPURIC ACID (M+H)+ 179.059 4.85 464 HIPPURIC ACID (M+NA)+ 179.059 4.848 464 HISTAMINE (M+H)+ 111.0799 0.492 774 HISTAMINE (M+NA)+ 111.0815 0.564 774 HOMOGENTISIC ACID (M+H)+ 168.0397 2.083 780 HOMOVANILLIC ACID (M+H)+ 182.0574 5.783 1738 HYPOXANTHINE (M+H)+ 136.0383 1.106 790 INOSINE (M+H)+ 268.0817 1.838 6021 INOSINE (M+NA)+ 268.0814 1.741 6021 INOSINE 5'-PHOSPHATE (M+H)+ 348.0497 0.969 8582 ISOLEUCINE (M+NA)+ 131.0937 1.482 6306 KYNURENIC ACID (M+H)+ 189.0433 5.019 3845 KYNURENIC ACID (M+NA)+ 189.0416 5.019 3845 KYNURENINE (M+H)+ 208.0847 2.162 161166 L-ALLOTHREONINE (M+H)+[-H2O] 119.0569 0.737 99289 L-ARGININE (M+H)+ 174.1119 0.586 6322 L-HISTIDINE (M+H)+ 155.0689 0.555 6274 L-HISTIDINE (M+NA)+ 155.0694 0.576 6274 L-METHIONINE SULFOXIMINE (M+NA)+ 180.0568 0.649 89034 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.577 16217285 LANTHIONINE (M+H)+ 208.0485 0.607 102950 LANTHIONINE (M+NA)+ 208.0482 0.574 102950 LAUROYLCARNITINE (M+H)+ 343.2714 17.782 168381 LEUCINE (M+H)+ 131.0946 1.528 6106 LEUKOTRIENE B4 (M+H)+ 336.2286 20.796 5280492 LEUKOTRIENE B4 (M+H)+[-H2O] 336.2247 20.651 5280492 LEUKOTRIENE B4 (M+NA)+ 336.2303 20.604 5280492 LINOLEOYLCARNITINE (*) (M+H)+ 423.3355 20.837 6450015 LITHOCHOLIC ACID (M+NA)+ 376.2936 22.29 9903 LYSINE (M+H)+ 146.1057 0.509 5962 LYSINE (M+NA)+ 146.105 0.545 5962 MALIC ACID (M+NA)+ 134.0232 0.733 222656 METHIONINE (M+H)+ 149.0506 0.96 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0782 0.813 94214 METHYL JASMONATE (M+H)+ 224.1405 16.092 5281929 METHYL JASMONATE (M+NA)+ 224.1421 16.096 5281929 MYRISTOYLCARNITINE (*) (M+H)+ 371.3038 19.733 3413344 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.0855 0.544 64969 N-ACETYL-ASPARTIC ACID (M+H)+ 175.047 0.963 65065 N-ACETYL-ASPARTIC ACID (M+H)+[-H2O] 175.0461 0.959 65065 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0476 0.977 65065 N-ACETYL-D-GLUCOSAMINE (M+H)+ 221.0856 0.679 446101 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 221.089 0.586 446101 N-ACETYL-D-GLUCOSAMINE (M+NA)+ 221.0866 0.625 446101 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1013 8.031 439917 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0609 4.101 448580 N-ACETYL-GLUTAMIC ACID (M+H)+ 189.0617 1.334 185 N-ACETYL-GLUTAMIC ACID (M+NA)+ 189.0601 1.308 185 N-ACETYL-L-LEUCINE (M+H)+ 173.1053 7.244 75619 N-ACETYL-L-LEUCINE (M+NA)+ 173.1061 7.245 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0912 7.763 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0914 7.8 74839 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1062 0.676 444885 N-ACETYLSEROTONIN (M+H)+ 218.1071 5.018 903 N-ACETYLSEROTONIN (M+NA)+ 218.1094 5.012 903 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0993 7.987 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.0999 7.989 13017 N-METHYL-ASPARTIC ACID (M+NA)+ 147.0558 0.604 4376 N-OLEOYLGLYCINE (M+H)+ 339.2749 22.579 6436908 N-OLEOYLGLYCINE (M+NA)+ 339.2775 22.569 6436908 NAD (M+H)+ 663.1023 0.997 5893 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 334.0505 0.66 14180 NICOTINIC ACID (M+H)+ 123.0299 1.003 938 NONANOIC ACID (M+NA)+ 158.1315 13.283 8158 OCTACOSANOIC ACID (M+H)+ 424.4259 23.338 10470 OCTOPAMINE (M+H)+ 153.0796 0.675 440266 OLEAMIDE (M+H)+ 281.2664 22.622 5283387 OLEIC ACID (M+H)+ 282.2543 22.534 445639 OLEIC ACID (M+NA)+ 282.257 22.531 445639 OLEOYL-GLYCEROL (M+H)+ 356.2933 22.687 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2909 22.68 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2935 22.717 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.3515 21.387 6441392 OPHTHALMIC ACID (M+H)+ 289.1266 1.209 7018721 ORNITHINE (M+H)+ 132.0895 0.521 6262 PALMITOLEYLCARNITINE (*) M+ 398.3285 20.277 71464547 PALMITOYLCARNITINE (M+H)+ 399.3349 21.171 11953816 PANTOTHENIC ACID (M+H)+ 219.111 3.299 6613 PANTOTHENIC ACID (M+NA)+ 219.1113 3.316 6613 PHENETHYLAMINE (M+H)+ 121.0881 2.723 1001 PHENYLALANINE (M+H)+ 165.0788 2.449 6140 PIMELIC ACID (M+H)+[-H2O] 160.0764 5.582 385 PIMELIC ACID (M+NA)+ 160.0746 5.777 385 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1004 0.599 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 162.1022 0.663 83228 PROLINE (M+H)+ 115.0617 0.712 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1306 1.594 107738 PURINE (M+H)+ 120.0436 1.306 1044 PUTRESCINE (M+H)+ 88.1006 0.481 1045 PYRIDOXAL (M+H)+[-H2O] 167.0594 0.96 1050 RAFFINOSE (M+K)+ 504.1657 0.645 439242 RAFFINOSE (M+NA)+ 504.1678 0.646 439242 RIBOFLAVIN (M+H)+ 376.1403 7.687 493570 RIBOFLAVIN (M+NA)+ 376.1406 7.69 493570 SARCOSINE (M+H)+ 89.0466 0.74 1088 SELENOMETHIONINE (M+H)+ 196.9921 1.282 105024 SERINE (M+H)+ 105.0411 0.954 617 SEROTONIN (M+H)+ 176.0955 1.635 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1015 0.671 439285 SPERMIDINE (M+H)+ 145.1579 0.478 1102 SPHINGANINE (M+H)+ 301.2986 20.695 644260 SPHINGOSINE (M+H)+ 299.2814 20.254 5280335 SPHINGOSINE (M+H)+[-H2O] 299.2851 20.253 5280335 STACHYOSE (M+K)+ 666.2195 0.647 439531 STACHYOSE (M+NA)+ 666.2212 0.739 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3667 21.735 52922056 SUBERIC ACID (M+H)+ 174.0894 8.345 10457 SUBERIC ACID (M+H)+[-H2O] 174.0892 8.345 10457 SUCROSE (M+NA)+ 342.115 0.652 5988 SULFADIMETHOXINE (M+H)+ 310.075 9.418 5323 SULFADIMETHOXINE (M+NA)+ 310.0748 9.417 5323 TAUROLITHOCHOLIC ACID (2M+NA)+ 483.2966 21.871 439763 TAUROLITHOCHOLIC ACID (M+NA)+ 483.3028 21.693 439763 TETRADECENOYLCARNITINE (*) M+ 370.2965 18.818 22833575 THEOBROMINE (M+NA)+ 180.0637 3.416 5429 THIAMIN M+ 265.1094 0.677 1130 THREONINE (M+H)+[-H2O] 119.0571 0.826 6288 THROMBOXANE B2 (M+H)+ 370.2404 16.839 5283137 THYMIDINE (M+H)+ 242.093 2.784 5789 THYMIDINE (M+NA)+ 242.0933 2.778 5789 THYMINE (M+H)+ 126.0431 1.7 1135 TRYPTOPHAN (M+H)+ 204.0891 3.578 6305 TRYPTOPHAN (M+NA)+ 204.0904 3.577 6305 TYROSINE (M+H)+ 181.0737 1.307 6057 TYROSINE (M+NA)+ 181.0735 1.292 6057 URACIL (M+H)+ 112.026 0.921 1174 URIC ACID (M+H)+ 168.0281 0.999 1175 URIDINE (M+H)+ 244.0676 1.358 6029 URIDINE (M+NA)+ 244.0696 1.362 6029 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0364 0.843 6030 URSODIOL (M+NA)+ 392.287 21.681 31401 VALINE (M+H)+ 117.0776 0.86 6287 XANTHINE (M+H)+ 152.0324 1.265 1188 XANTHOSINE (M+H)+ 284.0766 2.317 64959 XANTHOSINE (M+NA)+ 284.0764 2.315 64959 XANTHURENIC ACID (M+H)+ 205.0382 4.613 5699 XANTHURENIC ACID (M+NA)+ 205.0383 4.623 5699 ZEATIN [ISTD] (M+H)+ 219.1128 3.863 449093 METABOLITES_END #END