#METABOLOMICS WORKBENCH amitch_20180411_112621 DATATRACK_ID:1363 STUDY_ID:ST000953 ANALYSIS_ID:AN001563 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 NEGATIVE MS:MS_RESULTS_FILE ST000953_AN001563_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 2,3-dihydroxyisovalerate 164948 270010 291445 155278 82302 145773 300325 2532437 587090 519749 477941 101946 2-AMINOETHYL DIHYDROGEN PHOSPHATE_R1 1163047 1529564 1049010 1379161 1648887 1359593 1123431 1751494 1460129 1486000 1973786 1365583 2-AMINOETHYL DIHYDROGEN PHOSPHATE_R2 1200203 107911 105889 1437108 83119 154702 1114742 151573 92025 1484515 112762 1440112 2-hydroxyglutarate 14300000 16600000 14000000 13000000 16700000 13000000 12200000 15900000 13900000 21600000 27200000 11100000 2-Hydroxyhippuric acid 0 0 0 7333 7093 9719 0 9679 8174 8836 8374 7478 3,4-DIHYDROXY-L-PHENYLALANINE 39836 57729 102759 94337 99459 26722 98770 311999 50525 94835 110255 75946 3-HYDROXY-3-METHYLGLUTARATE 171677 364201 431314 252772 181506 441072 254367 663682 727499 405524 497433 453313 3-METHOXY-L-TYROSINE 28811 13161 14681 36673 25706 13966 12620 36850 64538 37637 45574 26288 3-methyladipic acid 1478809 1021239 3216260 1809157 971047 2804771 979808 3002585 3042713 2650067 2711441 1250406 3-SULFINO-L-ALANINE_R1 463622 524613 718249 501685 527455 408825 352753 218187 319011 403482 286617 377540 3-SULFINO-L-ALANINE_R2 136679 125056 478350 559185 526554 154781 36868 90597 104939 174767 227083 237450 3-UREIDOPROPIONATE 134325 109713 152137 100156 137178 139507 148739 276589 164810 286432 401524 193683 4-ACETAMIDOBUTANOATE 44393 84385 124667 79138 45491 125893 49812 181456 259003 208091 211619 141404 4-GUANIDINOBUTANOATE 171131 353896 682599 340622 359644 683146 147276 942065 961504 396367 374022 347389 5-AMINOLEVULINIC ACID 119897 135181 115392 65090 50263 220259 63803 126167 128584 98712 141058 99495 5-HYDROXY-L-TRYPTOPHAN 42423 65617 54419 55288 93033 95229 95926 82942 65531 54740 58639 60005 6-Hydroxycaproic acid_R1 865247 650716 1703003 996036 274376 899420 512638 1417263 1767923 6462781 1627734 1233838 6-Hydroxycaproic acid_R2 377641 361410 548679 1011262 306268 585881 508113 1393462 1773648 6433104 1652593 1256195 6-Hydroxycaproic acid_R3 390808 365611 569988 420110 316486 614424 512638 1417263 566811 2125616 780860 521109 6-PHOSPHOGLUCONIC ACID 195022 839884 370694 106632 110962 110889 146261 132043 103974 2005032 169081 151518 ALDOPENTOSE 641595 544293 753368 443613 445667 446058 259521 720283 531218 507269 746869 400796 ALLANTOIN 1300147 2044468 7189636 1494493 2899468 6990547 1136153 3900184 8768799 1351965 2100630 3759107 Arachidonic Acid (20:4) 0 15845 10706 206926 10626 13682 157687 37483 38555 0 12985 13100 ASCORBIC ACID-2H 224252 269216 632273 362934 149090 264519 500813 276795 558649 1049752 1152275 334331 ASPARAGINE 2215912 4579439 7213428 2585590 3718665 3979704 2748433 3762953 3524332 4878594 4208533 4092194 ASPARTATE 2671666 2847637 12700000 5100937 3356047 578441 2454700 2013858 2602066 2387490 2205257 2441787 BOC-L-Tyrosine_R1 139000000 142000000 138000000 144000000 138000000 142000000 135000000 140000000 143000000 143000000 143000000 142000000 BOC-L-Tyrosine_R2 107000000 110000000 110000000 112000000 108000000 109000000 106000000 110000000 111000000 111000000 112000000 108000000 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 11500000 10800000 1860807 4745090 7448647 2694904 3242091 8046405 2714009 10900000 9950000 2768656 C5-SUGAR ALCOHOL 121090 55951 32948 90906 33312 32622 98239 123866 79849 66135 97309 26637 C6H12O6-HEXOSE/KETOSE/INOSITOL 23700000 21900000 25300000 14000000 18300000 16000000 9315767 15800000 12700000 17700000 16600000 16500000 CARNOSINE 26777 123860 199650 35188 84857 55367 6727 61354 66687 79968 76529 33535 CITRAMALATE 278042 280520 230666 262717 157303 145123 236412 644227 233317 312952 365407 126103 CITRATE 10000000 12200000 24700000 32900000 7537217 11400000 15600000 23700000 27200000 30200000 34200000 33200000 CITRULLINE 215777 119087 266662 1490346 657110 209757 255309 220759 420899 888005 425900 259128 CMP 607542 687814 600238 783582 734707 533913 680289 841912 497642 1526837 1732268 862845 Creatine-D3 5916812 5646328 6124136 6273458 6334848 6416249 6872592 5631918 6506640 5413574 5167199 6542607 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 40137 59758 58958 59411 53639 41127 12855 60764 13192 202406 52233 37834 D-GLUCOSAMINE 6-PHOSPHATE 549531 1229654 2991352 546404 622091 724902 428949 926707 750041 755024 940935 1498617 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 1849228 1273779 958603 1714305 374865 547590 789673 4405317 870390 2075027 1408394 581607 DIHYDROXYACETONE PHOSPHATE 7678329 2242954 239859 2952050 625368 5388373 1426014 5868327 356663 6670660 4667044 1077072 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 42700000 42700000 3445650 33300000 19200000 19000000 32200000 49100000 28800000 50400000 46900000 23700000 D-MANNOSAMINE 285163 519633 1663747 512623 611477 299933 72177 271113 499250 1466409 2628356 1069418 DOPAMINE 46162 70000 164847 101312 36190 122963 102363 71952 62182 67367 94831 42699 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 892948 978084 411145 926615 682808 644382 689420 1237599 268264 1092494 1983544 459856 D-SACCHARIC ACID 847363 1199124 1102098 991487 799560 920576 606850 1250180 757766 1361604 1395282 843293 Eicosapentaenoic Acid 0 69851 37200 294528 18855 21756 358955 74828 72796 39886 23350 39465 Erythrose 4-Phosphate 251257 115705 130459 106420 88058 127464 71749 252609 60901 131749 251160 171813 FERULATE 10918 10286 59580 52658 25229 87661 10563 94363 114026 65249 69543 39148 Fumaric Acid_R1 1037519 1035769 898981 843632 625382 610328 879235 1317290 724138 2116181 1766903 716790 Fumaric Acid_R2 1073270 1074001 910970 839402 51046 664825 896310 1350770 513831 2122770 1817701 722506 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 35300000 20700000 24000000 63100000 4360400 8810086 12900000 55200000 22000000 37400000 42200000 12500000 GLUCOSE/FRUCTOSE_R1 90700000 100000000 145000000 113000000 84000000 75200000 79300000 96800000 76600000 133000000 115000000 91000000 GLUCOSE/FRUCTOSE_R2 29400000 32300000 46900000 36200000 26800000 24200000 25400000 30700000 24700000 42400000 37400000 29300000 GLUTARATE 187789 126918 145752 167978 101077 86718 122551 139107 127831 134380 130695 90800 GLUTATHIONE 4665674 4592590 5650688 3808368 4705213 3541659 1833561 5099282 4787911 5412118 5233378 4947160 Glyceraldehyde 4481309 4192584 5003160 2713606 3416882 3043646 1839769 3133758 2417554 3151932 3074175 3081117 GLYCERIC ACID 655308 1325565 1201489 730076 576717 360944 480458 1330264 711178 2806910 2481785 732787 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 80000000 62000000 42600000 49900000 47000000 23300000 36200000 76200000 19100000 81500000 76400000 26000000 GLYCOLATE 1017999 986895 492513 572558 773020 493687 484016 758465 490262 549539 1153836 527999 Guanosine 1621005 3059846 2295124 1090520 1538155 1087203 1374318 1906651 736588 4240147 2100816 1229183 HOMOCYSTEINE 0 0 53838 0 0 40188 11627 49694 146596 13491 0 31951 ISOCITRIC ACID 792987 1104702 1354507 1328005 499596 684582 1296612 1625932 1888117 1742998 2198677 2065020 Kynurenic Acid 4338787 15400000 66800000 9489891 16100000 18700000 2858870 20800000 9050944 12000000 13300000 6658790 L-2-PHOSPHOGLYCERIC ACID 243147 231603 200799 140988 51405 48426 165437 681482 91594 356388 432589 127468 LACTATE 14800000 12200000 10100000 15800000 10100000 4900467 10200000 14900000 8675374 23400000 17300000 4411841 LACTATE-dimer 1455335 892266 708776 1400399 745820 206850 712044 1198963 535036 2332755 1216246 157575 L-ANSERINE 0 0 31683 9177 0 38386 0 11980 16429 0 0 13523 L-ARGININE 7166148 8111914 12800000 10400000 9205911 13100000 11300000 9635753 11700000 12300000 13400000 12200000 L-CARNITINE_R1 69568 150937 140291 102735 297566 152042 122990 228149 214324 200149 272897 125105 L-CARNITINE_R2 37093 73108 77826 104583 71684 170237 127250 97324 215620 117558 115104 127362 L-CYSTATHIONINE 24938 55221 178693 27452 55205 87576 26064 32901 85668 25572 50268 70093 L-CYSTEIC ACID 700682 741050 1127224 926833 844007 718557 209255 320067 489086 466181 267342 598701 L-CYSTEINE 47141 59049 94818 70002 56907 37876 28800 53403 57201 40870 51175 48871 LEUCINE_R1 98512 151882 283656 95135 122291 134558 83998 161471 130646 209650 200267 125605 LEUCINE_R2 22857 33009 64370 23912 37645 33061 11588 39927 47248 46706 89745 35234 L-GLUTAMIC ACID 34800000 51600000 81100000 43400000 53700000 76300000 47700000 37500000 70500000 56800000 59800000 73200000 L-GLUTAMINE 12900000 17100000 16700000 20700000 16100000 17900000 25400000 15900000 18700000 22000000 22000000 13900000 L-HISTIDINE 9178925 20200000 42000000 15800000 11700000 17100000 14000000 23000000 21600000 38000000 29700000 22300000 L-ISOLEUCINE 90098 106508 242108 81662 80480 102204 83998 108356 133421 145257 106885 106104 LL-2,6-DIAMINOHEPTANEDIOATE 52339 111513 444198 101486 142944 130609 59432 142990 127545 190659 194076 157888 L-LYSINE 44324 55253 105183 16317 42455 34703 87591 45899 35684 48457 61619 50174 L-METHIONINE 300145 669073 1976625 390155 536270 810645 547560 1099406 865133 1927130 2012965 1014581 L-Phenylalanine-13C6 847146 750238 601982 856844 752659 854416 779317 748898 827349 673315 724244 708796 L-SERINE 5038676 7957440 9072772 6541859 5267350 6020417 6230644 4997939 5392047 8123393 7249632 6856643 L-TYROSINE 1648421 2976086 6298875 1446727 2790928 1751110 1093140 2317570 2492014 2613826 2656814 2064144 L-Tyrosine-13C6 602030 515215 510289 560895 573400 560313 577832 606985 593581 526655 502230 521447 L-VALINE 177821 298210 410470 245631 189966 189432 185134 267433 232479 389407 439005 210530 LysoPC (18:1) 146089 596403 99453 829420 279974 599203 112703 192677 397221 253279 614270 465541 LysoPE (16:0) 0 97088 88062 73186 7291 7898 17579 73454 43274 0 12915 13865 LysoPE (18:1) 154821 946871 100980 1537293 393600 886249 239774 267048 501634 325958 794612 737672 MALATE 30100000 41500000 36200000 29200000 19300000 18800000 26800000 44200000 24000000 77800000 77000000 32300000 Mannitol 2031623 1436953 194465 307530 221856 108506 328723 1181380 157225 265103 205542 56359 METHYL BETA-D-GALACTOSIDE 10530 16616 25973 37814 7170 28561 11780 90280 48426 59071 74536 11263 N-ACETYL-DL-GLUTAMIC ACID 7013171 7634734 5964898 14300000 8268294 7994246 10000000 9760556 7692413 16700000 15900000 8736779 N-ACETYL-DL-SERINE 177082 318422 387521 221248 200055 250124 166455 346738 393527 392493 17000000 251078 N-ACETYL-D-MANNOSAMINE 46399 150688 7000650 216871 339212 93505 345520 274274 185481 463835 374217 155895 N-ACETYLGLYCINE 3021740 11100000 11200000 23600000 8021072 15100000 28900000 25600000 14600000 15200000 35300000 10100000 N-ACETYL-HEXOSAMINE 22151 53442 1928721 70233 116067 43817 100057 96144 74739 134172 232472 58399 N-ACETYL-L-ALANINE 97184 118084 127701 105084 93519 73023 68694 181783 119156 220932 332428 80437 N-ACETYL-L-ASPARTIC ACID 126080 338540 190543 260797 147070 174259 162217 260061 302402 384942 381345 157487 N-ACETYLNEURAMINATE 87185 177882 992471 171240 250535 268881 54931 184450 230545 506128 1681854 373326 NALPHA-ACETYL-L-LYSINE 134525 305838 497304 131885 169019 172971 175319 255056 272015 292544 310181 249306 N-BOC-L-Aspartic Acid_R1 80600000 79900000 81000000 79500000 73500000 78100000 77000000 81200000 77700000 81600000 78600000 78200000 N-BOC-L-Aspartic Acid_R2 12500000 12500000 12400000 12300000 11500000 12100000 11600000 12700000 11800000 12800000 12000000 12200000 N-BOC-L-tert-Leucine_R1 105000000 111000000 102000000 111000000 104000000 109000000 108000000 114000000 104000000 105000000 109000000 110000000 N-BOC-L-tert-Leucine_R2 59700000 63800000 60600000 63600000 61200000 64200000 63100000 66400000 60600000 60600000 63100000 63200000 N-BOC-L-Tryptophan_R1 64900000 61900000 65700000 70700000 61300000 62800000 59600000 62600000 73300000 64200000 61600000 60400000 N-BOC-L-Tryptophan_R2 58800000 55100000 58900000 63200000 55400000 57500000 54200000 56700000 66000000 58800000 55900000 54100000 N-formyl-L-methionine 0 0 10914 0 0 0 0 15728 14197 12261 15163 0 Nicotinamide ribotide 200683 492678 251388 111873 175238 111347 99279 221697 160934 148946 125166 150310 NICOTINATE 1537766 4912350 3236650 11100000 2960928 8089733 18000000 13700000 6247848 5918872 7131116 1938765 N-METHYL-L-GLUTAMATE_R1 75783 248863 207488 261228 141694 36155 62053 128310 73210 169415 206090 88489 N-METHYL-L-GLUTAMATE_R2 85753 230703 204002 248569 129206 34221 58439 112874 67421 158791 189239 274010 NORADRENALINE 95978 56097 86429 65595 46474 78786 59801 83191 90472 65806 110832 70034 Pantothenic Acid 4321095 3871137 5864075 9156649 7911863 9244967 3766754 5607290 8124432 7977687 7688884 7798104 PICOLINIC ACID 1539773 4939221 3159439 11100000 2945201 7973933 17700000 13400000 6264650 5913591 7106434 1918972 Proline 173557 254592 694371 277075 158695 470781 208414 258191 396454 434317 440830 729019 Pyruvate 293383 827294 983179 327992 648788 690169 3462852 743798 614400 930396 1109416 665048 QUINATE 94883 236457 179809 102826 110284 119059 119880 775288 304914 366418 528927 56800 Salicylic Acid-D4 14200000 14400000 13800000 14000000 13600000 14000000 13900000 14300000 13700000 14200000 14000000 14100000 SARCOSINE/BETA-ALANINE 130892 141078 237202 136177 119424 110651 115736 125612 117431 199674 217711 82816 SEROTONIN 27206 62454 66543 118535 35702 72823 162631 116904 94777 77231 107016 47007 SHIKIMATE 85115 97809 72480 79567 75675 82269 83862 265139 134969 108448 133059 64157 STACHYOSE 2387707 1652017 512027 1357592 506898 185167 1035788 1940676 283302 1461205 1865448 184696 SUBERIC ACID 50968 41498 82755 34723 33113 85746 83816 253347 373083 127633 121233 79268 SUCCINATE 31400000 42600000 47600000 45700000 40200000 54300000 36300000 55300000 52800000 63800000 54400000 51200000 Succinic-2,2,3,3-D4 Acid 23600000 21700000 20400000 22000000 21700000 22500000 22300000 23300000 22600000 22000000 20600000 21600000 Sulfoacetaldehyde_R1 325315 344341 335747 440083 363028 341347 225711 265159 261928 373631 327995 444379 Sulfoacetaldehyde_R2 353640 352174 55698 59839 361140 59867 47827 265159 292030 381492 360087 434381 TARTARIC ACID 77192 181954 156158 125203 98905 97165 66260 220751 153759 158342 491916 123315 TAURINE 116000000 124000000 109000000 141000000 111000000 133000000 133000000 115000000 116000000 148000000 135000000 137000000 THREONINE/HOMOSERINE 1491599 2061289 2766245 1038508 1336142 1351707 1092284 1156116 1268477 1735105 1285494 1368452 Tryptophan 2290623 3390329 3955067 2607523 5464066 3064880 1028097 2419965 3993349 3120641 2557166 4447639 Tryptophan-2,3,3-D3 13000000 12800000 12200000 13300000 13200000 12900000 12000000 12900000 13300000 13000000 12500000 13300000 Uracil 863996 979489 981234 1097996 749054 844237 703898 445140 551316 362529 1194368 726192 URATE_R1 83900000 124000000 236000000 76900000 146000000 144000000 41200000 228000000 154000000 108000000 188000000 104000000 URATE_R2 2921896 3299961 19100000 2093062 8131328 9380463 886298 20200000 11600000 2779807 7703748 2672207 URIDINE 1885994 2016257 1235187 1309035 1757823 891047 845224 1670345 717204 2227099 1332498 699413 Vanilloylglycine 0 9976 68330 26091 14326 43352 10285 53553 78460 29887 39077 13937 Xanthurenic Acid 518284 4403072 11600000 828099 983619 66509 119346 1658554 165581 405284 660932 345270 Xylenesulfonate 109288 209551 399763 394704 202768 160674 435254 428830 158790 170958 119594 1119690 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 2,3-dihydroxyisovalerate 1.39 21933884 133.0502 2-AMINOETHYL DIHYDROGEN PHOSPHATE_R1 0.7 1015 140.0112 2-AMINOETHYL DIHYDROGEN PHOSPHATE_R2 0.82 1015 140.0111 2-hydroxyglutarate 1.53 43 147.0294 2-Hydroxyhippuric acid 7.3 10253 194.0452 3,4-DIHYDROXY-L-PHENYLALANINE 2.33 6047 196.061 3-HYDROXY-3-METHYLGLUTARATE 3.01 1662 161.0449 3-METHOXY-L-TYROSINE 6.02 9307 210.0769 3-methyladipic acid 7.88 12292 159.0662 3-SULFINO-L-ALANINE_R1 0.75 1549098 152.0018 3-SULFINO-L-ALANINE_R2 0.81 1549098 152.0017 3-UREIDOPROPIONATE 1.23 111 131.0457 4-ACETAMIDOBUTANOATE 3.75 18189 144.0659 4-GUANIDINOBUTANOATE 1.58 500 144.0773 5-AMINOLEVULINIC ACID 0.8 137 130.0504 5-HYDROXY-L-TRYPTOPHAN 6.85 144 219.0766 6-Hydroxycaproic acid_R1 7.94 14490 131.071 6-Hydroxycaproic acid_R2 7.87 14490 131.071 6-Hydroxycaproic acid_R3 7.8 14490 131.0711 6-PHOSPHOGLUCONIC ACID 0.88 91493 275.0198 ALDOPENTOSE 0.79 149.0455 ALLANTOIN 0.81 204 157.0361 Arachidonic Acid (20:4) 15.92 444899 303.2318 ASCORBIC ACID-2H 0.89 54670067 173.0091 ASPARAGINE 0.7 6267 131.0457 ASPARTATE 0.74 83887 132.0299 BOC-L-Tyrosine_R1 10.02 206.045 BOC-L-Tyrosine_R2 10.02 280.1179 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.82 341.1075 C5-SUGAR ALCOHOL 0.76 151.0606 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.73 179.0554 CARNOSINE 0.71 439224 225.0985 CITRAMALATE 2.23 1081 147.0294 CITRATE 1.92 311 191.019 CITRULLINE 0.78 9750 174.0866 CMP 1.04 6131 322.0432 Creatine-D3 0.9 133.0805 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 1.07 53481030 304.0331 D-GLUCOSAMINE 6-PHOSPHATE 0.72 440997 258.0375 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.77 193.0346 DIHYDROXYACETONE PHOSPHATE 0.73 668 168.99 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.79 377.0841 D-MANNOSAMINE 0.68 440049 178.0714 DOPAMINE 2.85 681 152.0709 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.72 229.0108 D-SACCHARIC ACID 0.73 33037 209.0295 Eicosapentaenoic Acid 15.29 446284 301.2161 Erythrose 4-Phosphate 0.75 122357 C00279 198.9994 FERULATE 8.47 445858 193.0491 Fumaric Acid_R1 2 C00122 115.003 Fumaric Acid_R2 1.95 C00122 115.003 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.76 195.0503 GLUCOSE/FRUCTOSE_R1 0.74 C00293/C01496 215.032 GLUCOSE/FRUCTOSE_R2 0.74 5793 217.0292 GLUTARATE 4.68 743 131.0348 GLUTATHIONE 1.58 124886 306.0753 Glyceraldehyde 0.72 751 C02154 89.0236 GLYCERIC ACID 0.81 439194 105.018 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.73 171.0055 GLYCOLATE 0.87 757 75.0079 Guanosine 6.26 6802 282.083 HOMOCYSTEINE 0.9 778 134.0279 ISOCITRIC ACID 1.13 1198 191.0189 Kynurenic Acid 7.74 3845 188.0345 L-2-PHOSPHOGLYCERIC ACID 0.88 439278 184.984 LACTATE 1.22 612 89.0236 LACTATE-dimer 1.23 201.0369 L-ANSERINE 0.84 112072 239.1139 L-ARGININE 0.69 6322 173.1037 L-CARNITINE_R1 1.14 10917 196.0721 L-CARNITINE_R2 1.02 10917 196.0725 L-CYSTATHIONINE 0.7 439258 221.0593 L-CYSTEIC ACID 0.73 72886 167.9966 L-CYSTEINE 0.86 5862 120.0121 LEUCINE_R1 2.5 857 130.0867 LEUCINE_R2 2.7 857 130.0867 L-GLUTAMIC ACID 0.76 33032 146.0453 L-GLUTAMINE 0.73 5961 145.0613 L-HISTIDINE 0.69 6274 154.0616 L-ISOLEUCINE 2.24 6306 130.0867 LL-2,6-DIAMINOHEPTANEDIOATE 0.84 439283 189.0874 L-LYSINE 0.67 5962 145.0977 L-METHIONINE 1.39 6137 148.0432 L-Phenylalanine-13C6 6.27 71309396 170.0912 L-SERINE 0.68 5951 104.0347 L-TYROSINE 3.38 6057 180.0659 L-Tyrosine-13C6 3.38 12144755 186.0859 L-VALINE 1.11 6287 116.071 LysoPC (18:1) 13.75 566.3438 LysoPE (16:0) 13.48 452.2762 LysoPE (18:1) 13.46 478.2919 MALATE 1.08 92824 133.0139 Mannitol 0.72 6251 181.0707 METHYL BETA-D-GALACTOSIDE 1.04 94214 193.0705 N-ACETYL-DL-GLUTAMIC ACID 2.19 185 188.0557 N-ACETYL-DL-SERINE 1.02 352294 146.0451 N-ACETYL-D-MANNOSAMINE 0.8 439281 256.0585 N-ACETYLGLYCINE 1.2 10972 116.0347 N-ACETYL-HEXOSAMINE 0.83 220.0817 N-ACETYL-L-ALANINE 2.22 88064 130.0503 N-ACETYL-L-ASPARTIC ACID 1.48 65065 174.0408 N-ACETYLNEURAMINATE 0.81 439197 308.0957 NALPHA-ACETYL-L-LYSINE 1.27 92907 187.108 N-BOC-L-Aspartic Acid_R1 8.53 232.0816 N-BOC-L-Aspartic Acid_R2 8.53 158.0088 N-BOC-L-tert-Leucine_R1 10.88 156.066 N-BOC-L-tert-Leucine_R2 10.88 230.1388 N-BOC-L-Tryptophan_R1 11.47 303.1337 N-BOC-L-Tryptophan_R2 11.47 229.0608 N-formyl-L-methionine 6.97 439750 176.0381 Nicotinamide ribotide 1.09 14180 379.0522 NICOTINATE 1.39 938 122.0241 N-METHYL-L-GLUTAMATE_R1 0.91 439377 160.0608 N-METHYL-L-GLUTAMATE_R2 0.84 439377 160.0616 NORADRENALINE 0.99 439260 168.0659 Pantothenic Acid 6.64 6613 218.1024 PICOLINIC ACID 1.34 1018 122.0242 Proline 0.86 145742 C16435 114.0554 Pyruvate 0.97 107735 87.008 QUINATE 0.84 6508 191.0552 Salicylic Acid-D4 10 46782907 141.049 SARCOSINE/BETA-ALANINE 0.74 88.0396 SEROTONIN 6.92 5202 175.0866 SHIKIMATE 1.07 8742 173.0457 STACHYOSE 0.99 439531 665.2121 SUBERIC ACID 7.74 10457 173.0812 SUCCINATE 2.28 1110 117.0187 Succinic-2,2,3,3-D4 Acid 2.25 121.0439 Sulfoacetaldehyde_R1 0.71 160226 122.9754 Sulfoacetaldehyde_R2 0.76 160226 122.9754 TARTARIC ACID 0.82 444305 149.0085 TAURINE 0.68 1123 124.0067 THREONINE/HOMOSERINE 0.72 118.0505 Tryptophan 7.67 6305 203.0819 Tryptophan-2,3,3-D3 7.67 206.1005 Uracil 1.31 1174 111.0197 URATE_R1 1.81 1175 167.0203 URATE_R2 1.98 1175 167.0201 URIDINE 2.79 6029 243.0611 Vanilloylglycine 7.71 3083688 224.0552 Xanthurenic Acid 7.5 5699 204.0294 Xylenesulfonate 8.24 11868 185.0269 METABOLITES_END #END