#METABOLOMICS WORKBENCH amitch_20180411_112621 DATATRACK_ID:1363 STUDY_ID:ST000953 ANALYSIS_ID:AN001562 PROJECT_ID:PR000654 VERSION 1 CREATED_ON April 18, 2018, 4:27 pm #PROJECT PR:PROJECT_TITLE The effect of a trehalose diet on cold tolerance in Apheanogaster picea PR:PROJECT_SUMMARY Investigation of physiological resistance to low temperatures in a northern PR:PROJECT_SUMMARY freeze-avoidant ant species. PR:INSTITUTE University of Vermont PR:DEPARTMENT Biology PR:LAST_NAME Cahan PR:FIRST_NAME Sara PR:ADDRESS Department of Biology, Univ. of VT, Burlington, VT 05405 PR:EMAIL scahan@uvm.edu PR:PHONE (802)656-2962 #STUDY ST:STUDY_TITLE Identification of putative cryoprotectant metabolites in Aphaenogaster picea ST:STUDY_TYPE three treatments (control, cold shock, cold acclimation) ST:STUDY_SUMMARY Quantification of metabolite abundances produced in response to acute or chronic ST:STUDY_SUMMARY cold stress (4 replicates for each of three treatments) ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Cahan ST:FIRST_NAME Sara ST:ADDRESS Department of Biology, Univ. of VT, Burlington, VT 05405 ST:EMAIL scahan@uvm.edu ST:PHONE 8026562962 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 12 ST:STUDY_COMMENTS SECIM pilot and feasibility, NIH U24 DK097209 (if applicable) #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Aphaenogaster picea SU:TAXONOMY_ID 602698 SU:GENOTYPE_STRAIN Field colonies of forest ant #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS EW-02 EW-02-RT Treatment:RT SUBJECT_SAMPLE_FACTORS EW-02 EW-02-RCH Treatment:RCH SUBJECT_SAMPLE_FACTORS EW-02 EW-02-ACC Treatment:ACC SUBJECT_SAMPLE_FACTORS EW-06 EW-06-RT Treatment:RT SUBJECT_SAMPLE_FACTORS EW-06 EW-06-RCH Treatment:RCH SUBJECT_SAMPLE_FACTORS EW-06 EW-06-ACC Treatment:ACC SUBJECT_SAMPLE_FACTORS EW-07 EW-07-RT Treatment:RT SUBJECT_SAMPLE_FACTORS EW-07 EW-07-RCH Treatment:RCH SUBJECT_SAMPLE_FACTORS EW-07 EW-07-ACC Treatment:ACC SUBJECT_SAMPLE_FACTORS EW-10 EW-10-RT Treatment:RT SUBJECT_SAMPLE_FACTORS EW-10 EW-10-RCH Treatment:RCH SUBJECT_SAMPLE_FACTORS EW-10 EW-10-ACC Treatment:ACC #COLLECTION CO:COLLECTION_SUMMARY Live animals flash-frozen in liquid nitrogen and kept at -80. Sample source is CO:COLLECTION_SUMMARY whole animal tissue (~40 workers/sample) CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY Control - at 25 degrees C. Cold shock - 0 degrees C for one hour, recovery at 25 TR:TREATMENT_SUMMARY degrees one hour. Acclimation - two weeks at 4 degrees C. Acronyms used in study TR:TREATMENT_SUMMARY design for treatment (ACC - acclimation, RCH - cold shock, RT - room TR:TREATMENT_SUMMARY temperature) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY none SP:SAMPLEPREP_PROTOCOL_FILENAME GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf SP:SAMPLE_SPIKING Appendix_A_Internal_Standard_Prep_GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:FLOW_RATE 350 ul/min CH:SOLVENT_A 0.1% Formic Acid in Water CH:SOLVENT_B Acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST000953_AN001562_Results.txt UNITS:Peak Height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples EW-02-RT EW-02-RCH EW-02-ACC EW-06-RT EW-06-RCH EW-06-ACC EW-07-RT EW-07-RCH EW-07-ACC EW-10-RT EW-10-RCH EW-10-ACC Factors Treatment:RT Treatment:RCH Treatment:ACC Treatment:RT Treatment:RCH Treatment:ACC Treatment:RT Treatment:RCH Treatment:ACC Treatment:RT Treatment:RCH Treatment:ACC Acetaminophen/Paracetamol_R1 44189 193219 50318 112587 120397 27229 31118 113103 28590 74021 75943 57501 Acetaminophen/Paracetamol_R2 31963 41621 46675 23097 36927 9622 10366 25657 24091 27520 65054 17115 ADENOSINE 8898345 7882912 10600000 5865755 3292499 4705386 1470797 9125838 4810963 8408823 7502421 6921186 AGMATINE SULFATE 9975772 13200000 41100000 6123496 5448964 5707208 811380 5846314 626512 3808859 7048123 6935878 ALANINE/SARCOSINE 67700000 72200000 47900000 84000000 54600000 49000000 63200000 90600000 52000000 117000000 107000000 52500000 ALDO/KETO-HEXOSE 24200000 22200000 20300000 19200000 18000000 15200000 11900000 18500000 13700000 16900000 14600000 15900000 ALDOPENTOSE 72118 73386 87843 53386 67401 65930 31714 51478 42972 80764 64752 75201 ALLANTOIN 692363 1135662 3029825 716661 1131071 3076843 461479 2368636 3821037 715509 1178881 1773190 Allopurinol 12000000 22000000 22100000 11200000 23300000 12400000 8564159 14600000 8940375 25300000 21400000 16200000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 142348 488382 394468 455093 269908 83970 102064 246105 131239 352524 450137 153216 Anthranilate 148363 154411 215754 199573 204186 248338 324854 373619 391159 297959 230729 263997 ASPARTATE_R1 1392798 1543579 6049750 2892997 1999548 1656875 1093263 1265212 1435774 1317836 1084932 1503793 ASPARTATE_R2 60998 39628 109424 50925 33171 175692 53757 126335 76750 53682 73610 56508 BOC-D-Phenylalanine_R1 49400000 53000000 56200000 56200000 52800000 52800000 52000000 56400000 60300000 53000000 50900000 52600000 BOC-D-Phenylalanine_R2 106792 146343 129918 129287 107991 147371 112851 100213 160468 115149 103161 108641 BOC-L-Tyrosine 94800000 91500000 95600000 93100000 99400000 92200000 96700000 96700000 97600000 91600000 91000000 92500000 BUTYROBETAINE 3141474 4196177 5770357 5345700 3579413 5152920 3449272 4304334 3219538 8785486 7785588 5335703 Butyrylcarnitine 49838 80207 99839 79999 63685 88799 75207 128577 121986 119092 130454 66515 C5-SUGAR ALCOHOL 568360 622275 1234616 931474 700140 557123 709942 818167 1079262 1049178 1172907 1017034 Caffeine-D3 27700000 29300000 25600000 27500000 26500000 26900000 29000000 29500000 27600000 27000000 27700000 23200000 CARNOSINE_R1 186623 515046 769791 264497 206976 239719 139301 250394 180599 300187 358471 182727 CARNOSINE_R2 16619 0 46838 34337 0 24072 21254 45721 29967 172158 425249 38266 Choline 82300000 131000000 156000000 109000000 110000000 77500000 115000000 189000000 155000000 175000000 119000000 103000000 Citrate source fragment (+H and + NH3) 785592 808407 1338135 2096219 534605 692551 1063760 1422208 1649387 1885395 1712004 1640577 Citrate source fragment (+NH3)_R1 257233 295494 525947 758561 198168 269379 397914 521774 561804 650907 639013 643793 Citrate source fragment (+NH3)_R2 147895 157287 277274 423888 110571 139902 212492 302077 325702 383988 349276 340464 Citrate+Na 579014 636366 1077970 1627912 415547 532904 789155 1147557 1201169 1480769 1448917 1293470 Citrate+NH3 654367 881789 1496442 2277520 523452 842446 1197456 1622111 1539554 1689175 1774164 2083491 CITRULLINE 1548681 655061 903787 7601489 2588031 971986 946370 1681660 2257514 5492837 3221208 1186463 CMP 292839 427072 343840 418631 394693 296325 340301 447022 273689 837244 975648 455070 CREATINE 31013 32806 72140 35921 23946 49427 28272 34255 38311 36834 32559 23910 Creatine-D3_R1 85200000 84900000 83300000 82800000 79500000 84700000 82000000 81500000 80400000 85900000 83000000 83800000 Creatine-D3_R2 2628997 2648022 2441522 2399973 2465623 2804363 3267771 1593904 2209841 1995860 1891245 3977834 CYTIDINE 196616 398874 238154 230970 260296 154421 233538 294332 137364 744694 436061 306169 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 25070 37391 27752 22745 33457 20399 6255 25899 6432 117269 44323 25379 CYTIDINE 5'-DIPHOSPHOCHOLINE 96713 85335 142328 153211 79607 101830 135951 161416 108966 213656 258233 119270 CYTOSINE_R1 321342 324636 397312 328556 292518 477308 656058 1106840 669379 493079 544533 297721 CYTOSINE_R2 99059 124337 98928 130335 119438 91605 104645 116486 90863 219606 273301 134055 D-(+)-GALACTOSAMINE 3760613 4468711 14800000 3135452 5102014 2769770 52696 2551861 3494384 7038977 18800000 6851102 D-(+)-RAFFINOSE 2048030 1936194 216893 1025293 927995 281398 776349 1276919 286373 1816149 1382213 293297 D-GLUCOSAMINE 6-PHOSPHATE 250514 408020 879826 240077 256404 261885 170840 353454 242825 243180 262386 460414 Dimer of Lactose 872460 869337 15801 388418 335182 250901 323738 761970 374904 676710 647187 282828 DL-5-HYDROXYLYSINE 53668 69888 57541 33234 55990 18219 32797 77238 75893 72001 49739 46288 DOPAMINE 228094 383600 1049270 564017 178827 652210 455207 322755 253433 288261 511766 169471 D-Ribose 117908 112408 93286 112486 120033 70132 91155 155846 111342 148675 126460 125347 Ergothioneine 0 0 0 11241 4251 0 8370 0 4272 0 0 67346 ETHANOLAMINE PHOSPHATE 2075243 2813071 1880615 2704501 2886590 2432196 1957483 3206790 2497792 3116094 3532382 2742003 Formyl-5-hydroxykynurenamine 181860 189819 206226 200984 195965 160592 170356 153127 226797 211224 186316 166298 Formylkynurenine_R1 351035 314441 399112 411663 351397 320810 306966 336629 433977 372679 332166 308683 Formylkynurenine_R2 37244 37369 36297 41682 42709 40104 31355 30367 45208 30196 29511 33915 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE_R1 1481170 755981 583637 2658366 218913 353423 606970 2057430 817343 1144534 1211163 479689 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE_R2 78236 95576 138808 107830 80941 106885 111263 79732 102499 86827 81153 93395 GLUCOSAMINE/MANNOSAMINE 10600000 8026014 10400000 9782430 6022578 4763537 5579796 9962226 4648385 6075554 12700000 6355452 GLUCOSE/FRUCTOSE-PHOSPHATE 259762 266681 216417 246690 227375 118755 147881 281883 113379 210709 187596 160927 GLUTARATE 0 5441 0 10407 0 2926 6048 5494 0 3466 0 0 GLYCEROL 607640 494818 734979 905357 520409 275294 254826 727711 287083 482438 506463 428411 Glycerophosphocholine 95600000 123000000 234000000 109000000 80100000 121000000 71800000 159000000 124000000 155000000 183000000 138000000 GLYCINE 4410570 6210115 10100000 6458532 5530360 8211928 4750925 5479329 7207581 9118601 7042821 8958486 Glycyl-L-leucine 186032 378967 1043360 265532 350988 391463 308898 601097 604594 902304 766691 354639 GUANIDINOACETATE 709309 838469 265269 979092 656690 907701 712936 1235852 384795 1072775 821980 849757 HEXOSE-6-PHOSPHATE 2928001 4403487 7787034 2930680 4351094 4069721 1508630 4244850 4088768 5211404 4901389 5482425 HEXOSE-DISACCHARIDE_R1 11500000 9432906 1209799 6325302 4863360 5126266 6389147 10200000 6545811 8458689 8413402 5409137 HEXOSE-DISACCHARIDE_R2 4294234 2867410 2205430 2845710 3392555 3469443 2303120 4955665 3246790 3801833 5409804 1692536 HISTAMINE 28200000 47900000 83700000 56100000 51800000 115000000 35500000 86900000 78000000 57200000 58600000 50600000 HYPOXANTHINE 15800000 21500000 97900000 33700000 30100000 23200000 20500000 38600000 26800000 45300000 51000000 29400000 Isobutyrylcarnitine 82375 135082 294700 139989 105205 138756 101982 259241 167376 289178 225001 115636 ISOCITRIC ACID_R1 67295 81872 27643 115369 42767 78266 156496 79354 142526 52082 34095 96772 ISOCITRIC ACID_R2 38991 43440 55216 57011 13884 30223 47916 62707 67269 72385 67452 77212 Isocytosine 226131 401381 286607 256967 272402 183515 244297 268850 176309 790893 464963 294599 Kynurenic Acid 3264904 11800000 58000000 7339325 13600000 14400000 2160339 17100000 7019094 9127630 10400000 5087197 L-(+)-Lactic Acid_R1 94764 114369 56668 38545 45951 28185 46998 135391 61319 82388 104954 29811 L-(+)-Lactic Acid_R2 23917 24982 0 9777 5771 0 8758 13593 0 13934 25430 0 Lactose 203478 179201 0 64958 59426 57056 67594 234297 87351 164202 167446 75184 Lactose+K 420404 358587 31184 256241 194757 158083 231655 368248 193307 374510 387381 177860 L-ALLOTHREONINE 96764 65836 92136 42245 110135 129390 113261 63056 45329 154615 44519 59612 L-ARGININE 165000000 207000000 329000000 254000000 219000000 309000000 191000000 214000000 286000000 332000000 340000000 309000000 L-ASPARAGINE 7887478 17900000 26900000 10200000 13600000 14600000 7081811 14500000 12800000 20000000 16400000 15800000 L-CARNITINE 21100000 36200000 40500000 28300000 26100000 30000000 56200000 58700000 34600000 60800000 58800000 41800000 L-CYSTATHIONINE_R1 261556 282998 277696 207214 263832 408125 96437 233496 398581 211742 283095 335793 L-CYSTATHIONINE_R2 22993 62855 270949 0 88656 66225 0 104066 65513 70525 55584 64553 L-CYSTEINE 288281 615541 700477 399770 303877 357905 404471 402264 338337 556870 288430 312851 L-Cystine 142806 197084 325029 339604 211532 110581 134284 101068 120248 185904 145148 95849 Leu Pro_R1 222450 482535 2248001 335474 883648 698831 204085 611110 385117 646966 1030951 802026 Leu Pro_R2 119215 369382 1172349 219822 274034 324641 137475 539246 738665 531996 301093 306174 L-GLUTAMINE 116000000 177000000 208000000 211000000 159000000 163000000 153000000 186000000 189000000 256000000 254000000 166000000 L-HISTIDINE 30100000 70200000 144000000 45400000 41100000 54300000 30400000 74500000 70400000 114000000 86600000 69900000 L-Isoleucine 44100000 80100000 134000000 47500000 50700000 57100000 39800000 68400000 74300000 97500000 74300000 66700000 L-KYNURENINE 2367062 4268845 3668775 4515075 5543308 2841533 2661290 7098347 2217653 3877465 2772205 2831290 LL-2,6-DIAMINOHEPTANEDIOATE_R1 279805 250814 283600 310529 342616 469180 75073 232238 135003 197027 329507 156976 LL-2,6-DIAMINOHEPTANEDIOATE_R2 137552 257884 552217 180666 251182 237746 88705 264004 217180 395510 375120 283570 L-LEUCINE 55700000 106000000 191000000 59400000 74500000 77900000 47500000 103000000 0 134000000 131000000 91600000 L-Leucine 13C6 51700000 54400000 43600000 48500000 44400000 47800000 53300000 51400000 44100000 54800000 45700000 49500000 L-LYSINE 16200000 27700000 49800000 11400000 16500000 14100000 11200000 23300000 14900000 26500000 19800000 20800000 L-METHIONINE 2987134 7367424 18700000 4004262 5312548 7698688 5514674 11500000 8120400 19800000 20300000 11000000 L-PROLINE 373000000 499000000 976000000 536000000 376000000 769000000 424000000 473000000 669000000 740000000 741000000 1010000000 L-SERINE 14800000 24900000 30800000 18900000 15400000 18200000 13400000 15900000 15800000 27900000 21500000 21300000 Methionine Sulfoxide 41400000 60300000 64500000 33600000 31600000 55900000 40200000 71100000 56400000 64800000 56000000 51100000 METHYL BETA-D-GALACTOSIDE 738605 793896 920071 109735 1464045 708912 180222 867961 170178 695244 1201300 798415 N(PAI)-METHYL-L-HISTIDINE 10600000 15000000 21100000 13200000 10300000 14200000 7053216 16300000 17100000 17100000 17800000 11900000 N-Acetyl-Arginine 54481 97871 212583 158431 111423 233420 88635 247830 380736 291203 459398 199963 N-ACETYL-DL-GLUTAMIC ACID 2264403 2602277 1859836 4941169 2951128 2771716 3417084 3203713 2381700 5356142 5106824 2809363 N-ACETYL-DL-SERINE 75009 127876 170977 128666 96194 133564 90317 158886 174037 213904 187716 125474 N-ACETYLGLYCINE 610827 2262740 1800424 4081519 1298478 2305128 5503664 4508820 2236717 3091887 6341962 1830806 N-ACETYL-HEXOSAMINE 24195 44033 775406 36195 55299 0 34984 46131 45178 102285 334952 32010 N-ACETYL-L-ASPARTIC ACID 36533 85910 15108 67883 50914 50666 43453 66863 47927 96667 0 49568 N-ACETYLNEURAMINATE 139189 265850 1177503 220966 301355 277578 65935 286782 268437 683135 2239605 468893 N-ACETYLPUTRESCINE 2505104 3641689 2422859 3472322 3302744 3099740 2278473 4353219 3228205 3968263 4057294 2958179 N-ALPHA-ACETYL-L-LYSINE 53853 110158 76827 132345 78259 52707 35633 73302 73479 108764 138292 62431 N-BOC-L-Aspartic Acid_R1 13200000 13300000 12000000 13000000 14000000 12800000 13000000 13800000 12300000 12900000 12700000 12700000 N-BOC-L-Aspartic Acid_R2 298731 306709 307451 340239 353114 325579 292328 311048 292149 309267 311940 314681 N-BOC-L-tert-Leucine 13500000 14700000 15000000 14300000 15600000 14900000 15300000 16300000 15100000 14100000 15000000 14100000 N-BOC-L-Tryptophan 36600000 35700000 42800000 41200000 39800000 37100000 36300000 37000000 48200000 36300000 37800000 34400000 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 41500000 58600000 75000000 59000000 50500000 57600000 47100000 70500000 69600000 66900000 67500000 55800000 NICOTINAMIDE 5153139 7865711 6331405 12400000 7085872 10500000 17300000 13900000 6519432 12100000 11800000 5613198 NICOTINAMIDE MONONUCLEOTIDE 218338 427408 231637 136059 189460 125437 115422 266854 164067 145736 116642 129261 N-METHYL-D-ASPARTIC ACID 106000000 153000000 221000000 141000000 135000000 192000000 107000000 138000000 201000000 176000000 193000000 187000000 ORNITHINE 533631 1093445 2324706 774633 426864 522151 578130 1005447 1743127 1524652 760242 632411 Orthophosphate 7668782 8991484 11800000 8063930 8859745 9757323 4758468 11500000 10300000 12200000 11800000 11000000 Pantothenic Acid 2719770 2499705 3970309 6217916 5016830 6350822 2334821 3616723 5234700 4974369 4987192 4793269 PEG n5 6405235 2284014 2243751 3957873 3521424 3450394 3504338 2849132 2313969 3538893 2924342 2127823 Phenylalanine 46500000 148000000 319000000 50300000 10200 66900000 29900000 110000000 0 115000000 126000000 79300000 Phenylalanine-HCOOH 8278425 27000000 63200000 9311980 16000000 12400000 4493916 19600000 14800000 20700000 24400000 14400000 PHOSPHO(ENOL)PYRUVIC ACID 40006 61910 48521 26135 12705 15281 33116 127135 20654 80172 94903 25751 PHOSPHOCHOLINE_R1 209000000 262000000 362000000 267000000 210000000 292000000 205000000 269000000 221000000 448000000 473000000 327000000 PHOSPHOCHOLINE_R2 133803 171193 271564 200223 143871 237400 130018 186635 163625 307555 388111 201238 PICOLINIC ACID 10100000 33600000 19700000 63900000 18400000 45900000 95800000 73000000 35600000 37100000 44000000 13700000 PIPECOLATE/L-PIPECOLIC ACID_R1 415629 462425 2969514 446208 464294 582572 238625 400524 828818 898969 783660 1271456 PIPECOLATE/L-PIPECOLIC ACID_R2 205289 321485 776271 367043 277031 223596 238625 332240 336823 325364 313136 300960 Proprionylcarnitine 1028421 535805 687399 812696 863550 437568 655533 952856 487169 835217 810199 711984 PUTRESCINE 5326725 7700077 8698251 4036454 3931085 1587961 1941695 4817305 1190951 2539813 2577413 1454970 PYRIDOXAL 181584 187928 182886 193015 248026 192224 149521 186866 141458 207879 308683 200543 RIBOFLAVIN 353257 640771 818711 201626 565102 672489 80254 324089 490464 225977 354064 365957 SEROTONIN_R1 2020924 1983242 4722404 1522348 1769704 2850113 1456318 1844545 2803330 2960538 3235114 3676415 SEROTONIN_R2 1395730 1467104 2697547 1101940 1460086 1761333 1437961 1800186 1538625 1692278 1426916 2143090 SEROTONIN-NH3 25256 33314 37957 15809 29280 67047 22613 51346 32556 55506 56601 35945 SN-GLYCEROL 3-PHOSPHATE 18600000 12900000 5627562 11900000 9554990 4890944 10100000 18800000 3852690 16000000 14900000 5282010 Source Fragment TRP 99703 125158 140751 103259 235285 143471 62923 101365 156442 122912 91041 161379 Stachydrine 1935960 4621605 6718003 4911548 3114574 3763909 3931537 8605491 3109984 5428336 5669779 1917034 STACHYOSE 391223 256827 12984 238756 84332 33959 181281 304193 49791 218733 288391 25090 SUCCINATE 282338 372181 365401 384218 308486 417849 283001 467444 437032 586403 480142 443528 TAURINE 63200000 71700000 63600000 87700000 67800000 82600000 78100000 67600000 72400000 84400000 84700000 87400000 THIAMINE 25823 59459 151591 33145 66296 25420 20237 29532 14863 19880 19415 26098 THREONINE/HOMOSERINE 17700000 28700000 49300000 17200000 19400000 19200000 14000000 19700000 20400000 33700000 25500000 24000000 THYMINE 71396 86435 80565 86313 67029 72750 67551 69544 72236 77100 70408 63355 Trigonelline 2476408 2476934 2830464 3294569 1390605 2851869 2959421 3780019 2382409 4320613 3927146 1990525 Tryptophan 20100000 30000000 35700000 22400000 50700000 28300000 9582690 21800000 32200000 26400000 21500000 37700000 Tryptophan-2,3,3-D3 117000000 122000000 111000000 118000000 124000000 120000000 116000000 118000000 111000000 116000000 111000000 120000000 Tryptophan-2,3,3-D3-NH3 39100000 40900000 40700000 40300000 44800000 40700000 39400000 39700000 42000000 38800000 40400000 40100000 Tryptophan-NH3 7190805 10900000 13800000 7925502 20000000 10100000 3348862 7836064 12900000 9419116 8547304 13600000 TYRAMINE 312166 609092 3019 361905 4734 404739 572239 515162 5136 725839 448850 518599 URACIL 810364 927888 778496 985243 648721 703680 628301 794751 712209 1564986 1052541 654769 URATE 38100000 65100000 212000000 31900000 87500000 76900000 14400000 187000000 91800000 54300000 141000000 47600000 URIDINE 232103 285616 151412 151020 206884 92424 81825 164948 86157 282588 159214 84178 URIDINE-5-MONOPHOSPHATE 402077 613952 692176 659718 652955 650465 607005 861091 717098 1158539 1371251 924559 Xanthurenic Acid 246418 2592990 6831833 451077 610542 34600 70094 889822 87200 223297 347883 175716 6C-SUGAR ALCOHOL 1430924 1249680 159071 299206 164482 85976 276275 818605 181978 240435 215501 57364 6-DEOXY-HEXOSE_R1 53324 60070 170397 62356 48285 93212 54117 191768 247051 180347 137133 64638 6-DEOXY-HEXOSE_R2 73594 62709 91559 58739 16524 49831 68570 197457 168361 183749 148300 41075 6-Quinolincarboxylic Acid 29766 149070 569655 81479 91889 139088 7523 136089 31843 105172 72848 186847 7-(b-Hydroxyethyl)theophylline 6640 21843 0 29786 0 23671 72802 35346 0 0 12649 0 5-AMINOLEVULINIC ACID_R1 2429645 3047091 3603507 3887983 2850733 3701080 2301939 3361663 3602222 4867458 4303132 4163588 5-AMINOLEVULINIC ACID_R2 2949739 3773033 1531519 845366 886409 605292 1047541 3127554 2370881 2295027 2381408 1651092 5-AMINOLEVULINIC ACID_R3 42619 54458 143781 47293 55052 161862 47638 342983 350077 143035 244181 155281 5-hydroxyindoleacetic acid 321734 585960 555623 643976 874100 379075 360756 966461 333869 494754 422273 381572 5-HYDROXY-L-TRYPTOPHAN_R1 153546 270953 215890 247334 480405 422670 98652 193350 331022 208839 225335 281620 5-HYDROXY-L-TRYPTOPHAN_R2 75174 53262 164697 45953 78611 48162 58927 51948 57110 56652 43581 114031 5-HYDROXY-L-TRYPTOPHAN_R3 39434 42479 43485 28094 52532 16157 14301 37054 37137 29469 63507 31665 5-Hydroxymethyl-2-furaldehyde 4631040 2969090 2728576 3852190 1743650 1237664 1134876 4005593 1365004 2655249 3018902 1569015 5-Hydroxy-N-formylkynurenine 291382 266020 325933 329781 282872 292136 254230 263710 332317 352656 283762 263347 5-OXO-L-PROLINE 3968251 5401234 6095202 6891671 2995612 3273104 7533207 6043848 4759204 8658357 9743821 3004746 4-AMINOBUTANOATE (GABA)_R1 8167469 12400000 13600000 18900000 10300000 15800000 11600000 13600000 12100000 23300000 19700000 14800000 4-AMINOBUTANOATE (GABA)_R2 6548090 7778520 7609487 10400000 6565484 14600000 6441855 6471887 10200000 13100000 11200000 11900000 4-GUANIDINOBUTANOATE 2661496 5692240 8971929 5344111 5046283 9249359 2010593 11700000 11400000 5941291 5815241 4946117 4-HYDROXY-L-PHENYLGLYCINE_R1 34578 35947 30513 29583 19633 20555 18840 64541 23212 46076 146484 33955 4-HYDROXY-L-PHENYLGLYCINE_R2 216017 74558 194588 156036 31605 30230 31557 171138 0 72202 76261 24339 4-IMIDAZOLEACETIC ACID 1204697 2393538 12300000 4807662 2485571 10200000 1353998 11800000 11400000 8841756 10500000 4821642 5,6-DIHYDROURACIL 110070 94172 108730 82701 108792 73293 87997 150812 87081 165737 252238 112242 3-HYDROXYKYNURENINE 26547 34817 38031 26029 34716 42751 19921 33148 37172 43238 36310 42749 3-UREIDOPROPIONATE 165986 169817 185078 98957 163577 159184 189728 347718 204473 410719 427230 261470 2-hydroxyglutarate 100104 120013 98876 87519 97782 95005 84403 116369 99307 139577 165878 92242 2-hydroxyglutarate+Na 738751 736639 616981 600559 765009 583050 547362 744117 645801 1041106 1206384 473184 2-hydroxyglutarate-water_R1 2141646 2272473 1860360 1781657 2284314 1746591 1689983 2236115 1948054 3178187 3604805 1523112 2-hydroxyglutarate-water_R2 543438 235295 62797 290619 583654 146874 147808 464863 829529 626555 1482286 31161 2-Phenylglycine 8618 18422 59764 26591 30404 46307 24641 108025 65794 94488 75685 29839 3,4-DIHYDROXY-L-PHENYLALANINE 59908 102000 196809 140875 162953 54632 148178 544283 71023 164506 198471 127737 (R)-MALATE 822428 944425 787869 681135 470083 448753 655840 980625 545071 1879475 1610303 722843 (S)-NICOTINE 66700000 121000000 149000000 290000000 129000000 196000000 219000000 227000000 202000000 245000000 399000000 218000000 1,3-DIAMINOPROPANE 113473 120038 106368 98486 178238 186141 67894 138937 170578 108454 183785 118800 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 2957357 4222375 6769450 4006366 3775521 4969331 2922677 3640376 5676716 4630321 5349305 4920918 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum Acetaminophen/Paracetamol_R1 7.06 1983 152.0697 Acetaminophen/Paracetamol_R2 7.11 1983 152.0699 ADENOSINE 5.67 60961 268.1027 AGMATINE SULFATE 0.67 199 131.1287 ALANINE/SARCOSINE 0.74 90.0551 ALDO/KETO-HEXOSE 0.74 203.0516 ALDOPENTOSE 0.91 173.0418 ALLANTOIN 0.82 204 159.0506 Allopurinol 6.15 2094 137.0453 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.90 162.0756 Anthranilate 8.67 227 120.0441 ASPARTATE_R1 0.72 5960 134.0444 ASPARTATE_R2 0.85 5960 134.0444 BOC-D-Phenylalanine_R1 11.46 166.0856 BOC-D-Phenylalanine_R2 11.46 288.1192 BOC-L-Tyrosine 10.04 117439 182.0804 BUTYROBETAINE 1.27 725 C01181 146.1170 Butyrylcarnitine 7.49 213144 232.1530 C5-SUGAR ALCOHOL 0.71 175.0574 Caffeine-D3 7.92 13001298 198.1057 CARNOSINE_R1 0.71 439224 227.1127 CARNOSINE_R2 0.84 439224 227.1126 Choline 0.84 305 104.1070 Citrate source fragment (+H and + NH3) 1.94 129.0192 Citrate source fragment (+NH3)_R1 1.93 175.0230 Citrate source fragment (+NH3)_R2 1.93 157.0127 Citrate+Na 1.93 215.0152 Citrate+NH3 1.93 210.0599 CITRULLINE 0.78 9750 176.1024 CMP 1.04 6131 324.0575 CREATINE 1.00 586 132.0764 Creatine-D3_R1 0.90 135.0951 Creatine-D3_R2 0.90 157.0772 CYTIDINE 1.58 6175 244.0919 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 1.08 53481030 306.0471 CYTIDINE 5'-DIPHOSPHOCHOLINE 0.90 13804 489.1125 CYTOSINE_R1 0.86 597 112.0504 CYTOSINE_R2 1.04 597 112.0504 D-(+)-GALACTOSAMINE 0.68 24154 202.0677 D-(+)-RAFFINOSE 0.87 439242 527.1557 D-GLUCOSAMINE 6-PHOSPHATE 0.73 440997 260.0517 Dimer of Lactose 0.79 707.2189 DL-5-HYDROXYLYSINE 0.63 1029 163.1070 DOPAMINE 2.87 681 154.0851 D-Ribose 0.84 10975657 173.0414 Ergothioneine 1.09 5351619 231.0993 ETHANOLAMINE PHOSPHATE 0.70 1015 142.0258 Formyl-5-hydroxykynurenamine 11.17 440743 209.0910 Formylkynurenine_R1 10.71 910 237.0859 Formylkynurenine_R2 10.63 910 237.0860 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE_R1 0.76 219.0466 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE_R2 0.90 219.0469 GLUCOSAMINE/MANNOSAMINE 0.74 180.0860 GLUCOSE/FRUCTOSE-PHOSPHATE 0.75 283.0173 GLUTARATE 4.67 743 155.0308 GLYCEROL 0.77 753 115.0381 Glycerophosphocholine 0.77 71920 258.1089 GLYCINE 0.71 750 76.0397 Glycyl-L-leucine 6.51 92843 189.1224 GUANIDINOACETATE 0.80 763 118.0605 HEXOSE-6-PHOSPHATE 0.74 261.0356 HEXOSE-DISACCHARIDE_R1 0.80 365.1035 HEXOSE-DISACCHARIDE_R2 0.87 365.1036 HISTAMINE 0.62 774 112.0868 HYPOXANTHINE 2.01 790 137.0453 Isobutyrylcarnitine 7.41 10177002 232.1530 ISOCITRIC ACID_R1 1.06 1198 215.0151 ISOCITRIC ACID_R2 1.20 1198 215.0151 Isocytosine 1.58 66950 112.0504 Kynurenic Acid 7.76 3845 190.0491 L-(+)-Lactic Acid_R1 0.79 612 91.0391 L-(+)-Lactic Acid_R2 0.94 612 91.0392 Lactose 0.79 84571 343.1216 Lactose+K 0.80 381.0774 L-ALLOTHREONINE 0.73 99289 142.0472 L-ARGININE 0.70 6322 175.1182 L-ASPARAGINE 0.71 6267 133.0606 L-CARNITINE 0.96 10917 162.1117 L-CYSTATHIONINE_R1 0.69 439258 223.0735 L-CYSTATHIONINE_R2 0.85 439258 223.0734 L-CYSTEINE 0.76 5862 122.0268 L-Cystine 0.69 67678 241.0303 Leu Pro_R1 7.30 229.1536 Leu Pro_R2 7.17 229.1536 L-GLUTAMINE 0.73 5961 147.0757 L-HISTIDINE 0.69 6274 156.0762 L-Isoleucine 2.22 6306 132.1015 L-KYNURENINE 6.54 161166 209.0911 LL-2,6-DIAMINOHEPTANEDIOATE_R1 0.69 439283 191.1015 LL-2,6-DIAMINOHEPTANEDIOATE_R2 0.83 439283 191.1017 L-LEUCINE 2.53 857 132.1015 L-Leucine 13C6 2.54 138.1215 L-LYSINE 0.63 5962 147.1122 L-METHIONINE 1.40 6137 150.0576 L-PROLINE 0.88 145742 116.0704 L-SERINE 0.70 5951 106.0498 Methionine Sulfoxide 0.78 847 166.0526 METHYL BETA-D-GALACTOSIDE 1.03 94214 217.0665 N(PAI)-METHYL-L-HISTIDINE 0.72 64969 170.0916 N-Acetyl-Arginine 1.58 67427 217.1286 N-ACETYL-DL-GLUTAMIC ACID 2.20 185 190.0701 N-ACETYL-DL-SERINE 1.08 352294 148.0600 N-ACETYLGLYCINE 1.19 10972 140.0313 N-ACETYL-HEXOSAMINE 0.85 244.0778 N-ACETYL-L-ASPARTIC ACID 1.46 65065 176.0545 N-ACETYLNEURAMINATE 0.82 439197 310.1116 N-ACETYLPUTRESCINE 1.11 122356 131.1174 N-ALPHA-ACETYL-L-LYSINE 1.06 92907 189.1223 N-BOC-L-Aspartic Acid_R1 8.55 134.0443 N-BOC-L-Aspartic Acid_R2 8.55 256.0779 N-BOC-L-tert-Leucine 10.91 2734668 132.1014 N-BOC-L-Tryptophan 11.48 83169 205.0963 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.71 440120 189.1588 NICOTINAMIDE 1.60 936 123.0551 NICOTINAMIDE MONONUCLEOTIDE 1.08 14180 335.0622 N-METHYL-D-ASPARTIC ACID 0.76 22880 148.0599 ORNITHINE 0.63 6262 133.0967 Orthophosphate 0.77 1061 98.9842 Pantothenic Acid 6.67 6613 220.1170 PEG n5 7.09 62551 261.1297 Phenylalanine 6.29 6140 166.0854 Phenylalanine-HCOOH 6.32 120.0805 PHOSPHO(ENOL)PYRUVIC ACID 0.99 1005 168.9890 PHOSPHOCHOLINE_R1 0.73 1014 184.0726 PHOSPHOCHOLINE_R2 0.91 1014 184.0719 PICOLINIC ACID 1.33 1018 124.0388 PIPECOLATE/L-PIPECOLIC ACID_R1 1.22 439227 130.0859 PIPECOLATE/L-PIPECOLIC ACID_R2 1.28 439227 130.0859 Proprionylcarnitine 6.75 107738 218.1378 PUTRESCINE 0.60 1045 89.1076 PYRIDOXAL 1.87 1050 168.0643 RIBOFLAVIN 8.02 493570 377.1438 SEROTONIN_R1 6.84 5202 177.1015 SEROTONIN_R2 6.92 5202 177.1015 SEROTONIN-NH3 6.91 5202 160.0751 SN-GLYCEROL 3-PHOSPHATE 0.74 439162 173.0204 Source Fragment TRP 7.68 118.0650 Stachydrine 1.04 115244 144.1014 STACHYOSE 0.94 439531 689.2084 SUCCINATE 2.30 1110 141.0151 TAURINE 0.72 1123 126.0217 THIAMINE 1.32 1130 C00378 265.1105 THREONINE/HOMOSERINE 0.73 120.0652 THYMINE 3.29 1135 127.0492 Trigonelline 0.94 5570 138.0536 Tryptophan 7.69 6305 205.0964 Tryptophan-2,3,3-D3 7.69 208.1152 Tryptophan-2,3,3-D3-NH3 7.68 191.0889 Tryptophan-NH3 7.69 188.0698 TYRAMINE 4.48 5610 138.0908 URACIL 1.38 1174 113.0345 URATE 1.81 1175 169.0347 URIDINE 2.81 6029 267.0575 URIDINE-5-MONOPHOSPHATE 1.23 6030 325.0415 Xanthurenic Acid 7.52 5699 206.0440 6C-SUGAR ALCOHOL 0.74 205.0672 6-DEOXY-HEXOSE_R1 0.95 187.0568 6-DEOXY-HEXOSE_R2 0.87 187.0569 6-Quinolincarboxylic Acid 7.96 6849 174.0543 7-(b-Hydroxyethyl)theophylline 7.79 1892 225.0980 5-AMINOLEVULINIC ACID_R1 0.74 137 132.0650 5-AMINOLEVULINIC ACID_R2 0.84 137 132.0650 5-AMINOLEVULINIC ACID_R3 0.98 137 132.0650 5-hydroxyindoleacetic acid 6.53 1826 192.0646 5-HYDROXY-L-TRYPTOPHAN_R1 6.82 144 221.0908 5-HYDROXY-L-TRYPTOPHAN_R2 6.73 144 221.0907 5-HYDROXY-L-TRYPTOPHAN_R3 6.91 144 221.0911 5-Hydroxymethyl-2-furaldehyde 0.76 237332 127.0386 5-Hydroxy-N-formylkynurenine 11.17 440744 253.0810 5-OXO-L-PROLINE 1.81 7405 130.0495 4-AMINOBUTANOATE (GABA)_R1 0.92 119 104.0707 4-AMINOBUTANOATE (GABA)_R2 0.80 119 104.0707 4-GUANIDINOBUTANOATE 1.59 500 146.0918 4-HYDROXY-L-PHENYLGLYCINE_R1 0.96 36143 168.0641 4-HYDROXY-L-PHENYLGLYCINE_R2 0.77 36143 168.0642 4-IMIDAZOLEACETIC ACID 0.97 96215 127.0498 5,6-DIHYDROURACIL 1.33 649 115.0500 3-HYDROXYKYNURENINE 3.19 89 225.0858 3-UREIDOPROPIONATE 1.24 111 133.0611 2-hydroxyglutarate 1.55 43 149.0434 2-hydroxyglutarate+Na 1.54 171.0257 2-hydroxyglutarate-water_R1 1.54 131.0335 2-hydroxyglutarate-water_R2 1.61 131.0336 2-Phenylglycine 7.83 3866 152.0699 3,4-DIHYDROXY-L-PHENYLALANINE 2.32 6047 198.0749 (R)-MALATE 1.12 92824 157.0104 (S)-NICOTINE 5.87 89594 163.1223 1,3-DIAMINOPROPANE 0.59 428 75.0920 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.77 535 102.0550 METABOLITES_END #END