#METABOLOMICS WORKBENCH tcavallo_20160615_085353 DATATRACK_ID:646 STUDY_ID:ST000418 ANALYSIS_ID:AN000660 PROJECT_ID:PR000327 VERSION 1 CREATED_ON July 12, 2016, 4:54 pm #PROJECT PR:PROJECT_TITLE The role of CFTR in the regulation of intrinsic defense mechanisms of exocrine PR:PROJECT_TITLE secretions PR:PROJECT_SUMMARY This study was designed as a pilot to determine if the concentrations of PR:PROJECT_SUMMARY selected ions in salivary gland secretions were influenced by the absence of PR:PROJECT_SUMMARY CFTR on the apical surfaces of glandular cells and ductal epithelia. To this PR:PROJECT_SUMMARY end, five cystic fibrosis children homozygous for Phe508 were to be recruited PR:PROJECT_SUMMARY with their heterozygous non-CF mothers. Unstimulated glandular secretions to PR:PROJECT_SUMMARY include parotid and submandibular/sublingual saliva samples as well as whole, PR:PROJECT_SUMMARY mixed saliva collected with masticatory stimulation were to be collected from PR:PROJECT_SUMMARY the child and the mother and analyzed for nitrate (NO3), nitrite (NO2), PR:PROJECT_SUMMARY bicarbonate (HCO3), thiocyanate (SCN), reduced and oxidized glutathione (GSH and PR:PROJECT_SUMMARY GSSG) and buffering capacity (pH before and after addition of HCl to 3.75mN). PR:PROJECT_SUMMARY For adaptation and development of the assays to a microtiter format, saliva PR:PROJECT_SUMMARY samples were collected from non-CF control subjects initially to optimize the PR:PROJECT_SUMMARY assays recognizing that the volumes for analyses would be small. The values PR:PROJECT_SUMMARY obtained with these non-CF control samples were also compared to that of the PR:PROJECT_SUMMARY homozygous and heterozygous CF subjects. As residual volume permits, these PR:PROJECT_SUMMARY samples will be further analyzed for metabolic constituent profiles. PR:INSTITUTE University of North Carolina PR:DEPARTMENT School of Dentistry PR:LAST_NAME Arnold PR:FIRST_NAME Roland PR:ADDRESS 385 S Columbia Street, Chapel Hill, NC 27599 PR:EMAIL roland_arnold@unc.edu PR:PHONE 919-537-3165 #STUDY ST:STUDY_TITLE The role of CFTR in the regulation of intrinsic defense mechanisms of exocrine ST:STUDY_TITLE secretions ST:STUDY_SUMMARY This study was designed as a pilot to determine if the concentrations of ST:STUDY_SUMMARY selected ions in salivary gland secretions were influenced by the absence of ST:STUDY_SUMMARY CFTR on the apical surfaces of glandular cells and ductal epithelia. To this ST:STUDY_SUMMARY end, five cystic fibrosis children homozygous for Phe508 were to be recruited ST:STUDY_SUMMARY with their heterozygous non-CF mothers. For adaptation and development of the ST:STUDY_SUMMARY assays to a microtiter format, saliva samples were collected from non-CF control ST:STUDY_SUMMARY subjects initially to optimize the assays recognizing that the volumes for ST:STUDY_SUMMARY analyses would be small. The values obtained with these non-CF control samples ST:STUDY_SUMMARY were also compared to that of the homozygous and heterozygous CF subjects. As ST:STUDY_SUMMARY residual volume permits, these samples will be further analyzed for metabolic ST:STUDY_SUMMARY constituent profiles. ST:INSTITUTE RTI International ST:DEPARTMENT RCMRC ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 22 ST:NUM_MALES 10 ST:NUM_FEMALES 12 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male/Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S_17 Group:CF Gender=F; Race/Ethnicity=C; Age=8 SUBJECT_SAMPLE_FACTORS - S_8 Group:NCF Gender=M; Race/Ethnicity=C; Age=67 SUBJECT_SAMPLE_FACTORS - S_9 Group:NCF Gender=M; Race/Ethnicity=C; Age=28 SUBJECT_SAMPLE_FACTORS - S_19 Group:MOM Gender=F; Race/Ethnicity=C; Age=37 SUBJECT_SAMPLE_FACTORS - S_2 Group:NCF Gender=F; Race/Ethnicity=C; Age=59 SUBJECT_SAMPLE_FACTORS - S_7 Group:NCF Gender=F; Race/Ethnicity=C; Age=26 SUBJECT_SAMPLE_FACTORS - S_23 Group:MOM Gender=F; Race/Ethnicity=C; Age=54 SUBJECT_SAMPLE_FACTORS - S_18 Group:CF Gender=F; Race/Ethnicity=C; Age=28 SUBJECT_SAMPLE_FACTORS - S_13 Group:NCF Gender=F; Race/Ethnicity=C; Age=33 SUBJECT_SAMPLE_FACTORS - S_20 Group:MOM Gender=F; Race/Ethnicity=C; Age=55 SUBJECT_SAMPLE_FACTORS - S_12 Group:NCF Gender=M; Race/Ethnicity=C; Age=70 SUBJECT_SAMPLE_FACTORS - S_5 Group:NCF Gender=M; Race/Ethnicity=C; Age=69 SUBJECT_SAMPLE_FACTORS - S_22 Group:MOM Gender=F; Race/Ethnicity=C; Age=33 SUBJECT_SAMPLE_FACTORS - S_14 Group:CF Gender=M; Race/Ethnicity=C; Age=12 SUBJECT_SAMPLE_FACTORS - S_6 Group:NCF Gender=F; Race/Ethnicity=C; Age=30 SUBJECT_SAMPLE_FACTORS - S_4 Group:NCF Gender=M; Race/Ethnicity=C; Age=66 SUBJECT_SAMPLE_FACTORS - S_16 Group:CF Gender=M; Race/Ethnicity=C; Age=11 SUBJECT_SAMPLE_FACTORS - S_3 Group:NCF Gender=M; Race/Ethnicity=NA; Age=54 SUBJECT_SAMPLE_FACTORS - S_21 Group:MOM Gender=F; Race/Ethnicity=C; Age=39 SUBJECT_SAMPLE_FACTORS - S_1 Group:NCF Gender=F; Race/Ethnicity=A; Age=27 SUBJECT_SAMPLE_FACTORS - S_11 Group:NCF Gender=M; Race/Ethnicity=C; Age=55 SUBJECT_SAMPLE_FACTORS - S_15 Group:CF Gender=M; Race/Ethnicity=C; Age=29 #COLLECTION CO:COLLECTION_SUMMARY Human saliva was collected from patients with Cystic Fibrosis along with their CO:COLLECTION_SUMMARY heterozygous non-CF mothers,and non-CF control subjects. #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aliquots of 150 µL human saliva were mixed with 0.600 mL of degassed 3:3:2 SP:SAMPLEPREP_SUMMARY Acetonitrile:Isopropanol:Water solution by vortex mixer then centrifuged. SP:SAMPLEPREP_SUMMARY Supernatant recovered and evaporated to dryness on speed vac. Formation of SP:SAMPLEPREP_SUMMARY methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each sample. Placed SP:SAMPLEPREP_SUMMARY onto Thermomixer for 90 min at 30⁰C. Then FAME retention index markers and SP:SAMPLEPREP_SUMMARY MSTFA added to each sample for derivatization step. Samples returned to SP:SAMPLEPREP_SUMMARY Thermomixer for 45 min at 70⁰C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus 4D GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_GRADIENT constant flow CH:FLOW_RATE 1ml/min CH:COLUMN_PRESSURE 12.8psi CH:INJECTION_TEMPERATURE 250C CH:RETENTION_INDEX FAME markers C8-C30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples S_7 S_2 S_12 S_13 S_6 S_5 S_3 S_4 S_11 S_1 S_8 S_9 S_14 S_18 S_17 S_15 S_16 S_23 S_20 S_19 S_22 S_21 Factors Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:NCF Group:CF Group:CF Group:CF Group:CF Group:CF Group:MOM Group:MOM Group:MOM Group:MOM Group:MOM phosphate 2498121 2386633 2041520 893247 2120375 2475307 1635390 757352 2444886 2438429 1225252 2070886 2466061 2334693 2139510 2102637 470111 1639336 1251261 2235326 2534522 419035 stearic acid 2777781 3072374 3433014 3479702 3368879 3197961 3426385 3424939 4057093 3305184 3171717 3292629 3618345 3147724 2738834 3816110 3323256 3315717 3139020 2689637 3310528 3026915 z dioctylphtalate 641516 721014 787259 796457 772642 615389 731521 787676 806712 668843 697357 764783 746830 673619 461285 776892 780985 685664 786032 749124 763228 653276 glycine 432496 1745845 1754618 1532304 862366 1324567 1006780 1441918 2517910 2296785 1886485 984324 2305664 2171787 1753187 3369818 1466994 2048488 1981679 1581902 458702 800502 z mstfa artifact 345254 511756 246096 443677 312656 450149 1032358 328442 1270647 422818 525472 774016 321355 244439 391998 273117 363170 345055 96755 417212 303781 646238 glycerol 167691 141980 144086 95807 154497 150430 159104 148871 155484 141836 154897 144643 158516 153021 172110 139138 148301 154922 156677 146405 174542 149135 urea 144897 80337 92210 330351 301959 1119 3097 84113 4851 3901 87431 102853 377635 72455 35685 104842 33838 79897 135392 76994 375159 48652 1,5-anhydroglucitol 5058 11986 6874 7182 13489 4862 19084 16108 36081 4890 17479 14260 13687 13627 11479 72072 16360 6393 11915 13936 4008 5491 hexose pertms nist 759 4492 4428 2434 5943 4397 8628 2958 16463 2077 3020 1967 4879 13817 2428 4948 9046 3690 2541 3352 1075 1769 2-hydroxypyridine 91201 100709 112557 116722 102889 103616 115480 102179 121627 113522 106647 105592 103092 96908 83145 117254 114730 100869 122964 111168 107422 105020 oxoproline 84629 330821 599820 258123 165480 314164 270867 317575 1080347 430985 288787 217766 868700 415764 456248 895978 214715 547871 592425 399345 81535 126038 benzoic acid 66494 55825 48427 47237 62883 49372 55080 57449 115237 39965 59271 56293 64852 54047 65909 47745 64027 47960 44805 36196 51474 51602 phthalate ester 23850 26267 39798 32027 62704 48673 51390 33106 63185 49578 86547 44350 24867 28387 28464 26238 38767 21446 93098 46963 24664 31711 citric acid 92638 210896 38013 569002 133873 27790 153131 510312 85834 7013 519657 190406 393967 144603 285481 260699 173483 81505 260870 81394 107512 65644 oleic acid 3812 1708 8900 6912 3354 5485 5727 7526 27521 2670 7769 4344 3191 5912 5039 9089 6435 3854 4241 5514 4973 2746 beta-hydroxybutyric acid 72503 246657 102781 87976 44058 47527 153732 76401 175696 57448 61114 170968 82510 47007 72580 102219 56541 105923 102667 19504 75967 94211 linoleic acid 315 388 807 785 139 748 1064 799 7266 565 628 496 428 534 287 910 249 1052 172 817 381 371 z artifact1 13908 4247 9808 11170 2834 9581 11799 2235 21673 9193 9234 5725 5263 2877 8723 11144 9813 8227 18000 8682 3282 8557 myristic acid 1888 1574 2402 2941 2183 2220 2234 2532 3487 2236 2617 2320 1451 1349 2247 2523 2117 2824 2559 2619 2207 2063 pelargonic acid 3774 4307 3825 4307 4692 3664 5243 4445 4792 3882 4148 3731 4845 3968 6207 4549 5228 4274 4711 4652 4322 4275 2-hydroxybutanoic acid 34455 337620 76721 47997 38973 54091 124920 54333 172565 10207 47435 64168 43829 63917 44576 39035 76094 70761 42118 21763 42793 72804 arachidiic acid 13933 16199 20856 19463 16359 18329 18754 18574 25270 19277 19097 18846 18637 17565 15907 21662 17153 21133 16282 14422 16500 15481 methyltetrahydrophenanthrenone2 nist 17687 17173 29436 24719 23880 37747 20379 22838 18628 18259 34531 28651 14938 15592 16199 21405 20428 13181 40477 21591 21660 18888 phthalic acid 1876 6274 6137 6020 5074 5932 580888 5238 8902 5431 7597 5997 8131 4755 7531 3068859 5386 6744 7153 179730 4763 5124 heptadecanoic acid 9523 13974 14825 12014 5144 13428 13216 14514 20481 13146 14734 14129 13278 11305 12017 18921 13244 13258 13392 12435 11249 11172 isothreonic acid 4 949 3789 503 1699 4159 738 2248 2240 4367 394 1242 1281 2157 1410 2121 1574 1043 1795 722 918 1006 1588 alpha-ketoglutarate 4420 10988 2638 7748 2740 1618 5621 8049 12498 349 5883 6430 39921 16026 14492 4996 5897 18711 4061 1905 4998 1928 arabinose 397 7308 609 1063 498 620 884 703 2193 759 724 520 1346 1108 646 2821 818 1239 1262 537 193 759 hydroxylamine 10178 11422 13571 11883 11668 12005 10817 11083 11610 10739 11741 12125 11078 11901 8251 12977 12379 11567 14660 12577 11783 10800 lactic acid 2574093 2166022 1890805 2923422 2853489 4043513 1074479 3029271 8159998 1426327 3027783 4403510 925171 2360987 1358847 3708935 4315491 1606943 4985097 4118186 2627518 2093393 phenol 26428 35587 32196 32092 42863 33703 33686 45244 27163 30417 31901 31070 26753 37881 19979 32325 42863 26724 40674 37255 26795 27500 palmitoleic acid 1622 2388 3701 2897 1840 2876 677 4936 10334 1676 4352 5008 919 4451 953 5010 3059 5389 3886 3551 1132 2593 valine 28924 130446 163892 98598 43825 139560 114298 125587 285451 144899 74321 83835 279756 63658 166077 185268 51732 120948 54546 149626 31312 29849 cyclohexylamine 1tms 12004 5665 4571 10539 8380 7100 5191 8272 9553 12462 5134 5114 7390 2106 6749 6423 5863 4914 1005 4828 10503 6773 capric acid 775 1071 669 1069 680 727 1100 683 1630 1013 935 684 873 989 1132 739 899 809 1025 973 870 755 shikimic acid 707 37925 1677 14770 16560 1892 30853 29927 162954 771 74798 38222 1794 1253 1886 162361 2307 29714 71030 15624 9199 7895 salicylic acid 1248 1377 1218 1181 913 1044 8850 31253 1119 784 7812 1349 1023 776 2607 1580 1149 881 3132 4418 1202 1026 N-acetyl-L-aspartic acid 1 523 1354 1747 534 1771 1157 1060 2774 3431 1542 2903 2139 1532 3616 1926 10430 4295 1552 13840 1837 568 1266 serine minor 137120 199956 162617 148870 158584 54060 69028 188124 27919 6590 199541 44140 185185 147537 140448 11911 190683 173776 204576 10894 143323 195016 glucose-6-phosphate major 2070 7486 11504 1543 2570 4362 12165 12067 14827 2149 6454 3882 3897 7397 3851 12855 10834 7019 5653 12974 2401 6479 lysine 41681 162597 293018 152984 120321 202460 176581 247987 1138431 343242 209887 231434 412789 187361 163829 1130503 141728 205965 483485 278791 50397 83744 aspartate minor 1717 6230 10206 3419 3621 4849 6156 10336 18832 7474 7084 2981 3758 1754 6516 7093 4653 3581 5123 1220 2113 2560 chlorogenic acid major 57 352 574 48 261 1077 194 94 87 51 28 33 32 33 19 38 19 23 57 288 12 42 uric acid 189147 82163 476256 246497 493460 107322 227969 265919 300672 265521 173018 455210 289211 274708 290787 376899 493344 284786 278995 242354 220092 267416 serine 20194 111616 83405 166158 42606 47139 96473 309448 383250 108084 76182 99602 240185 123575 84268 126286 56575 186077 109942 132404 21051 33717 threonine 1971 17700 12621 7102 5255 11035 14670 27081 34644 16275 8982 8794 15166 5611 9314 12244 4317 12303 13929 23015 2195 5179 1-monostearin 213 304 377 386 366 341 996 475 662 312 327 561 281 439 302 324 1821 365 217 754 226 296 octadecanol 446 456 255 528 649 538 585 1036 644 597 474 619 705 537 521 964 677 515 1113 852 550 465 tyrosine 64681 216421 632522 237514 136810 437388 211045 488243 758316 368966 219918 155912 823923 195891 434006 2697346 217519 162860 892880 384068 78473 80003 glyceric acid 4393 4909 6384 9582 6337 4565 13594 6081 27338 17378 7793 4507 17212 13238 15426 8552 7759 16325 9305 7873 3663 5202 fructose 2 2976 1283 728 2965 18702 348 260726 3591 5498 861 13448 346 85500 16650 9469 1987 20727 9595 1723 8801 3537 1142 maleimide 130118 292156 145369 242133 120150 77302 182105 747752 687912 97549 697017 444057 270514 477110 362654 1186505 490682 172325 510173 184372 134212 245759 leucine 50805 72379 66599 133015 27083 66959 35109 108788 115470 298736 61476 46925 241636 46869 86174 88590 22409 97616 41028 91751 37018 14491 proline 258852 1128910 2013528 2647121 511740 1269915 1135046 1600254 3825771 2792956 2082682 1009577 2055088 4640553 2589297 5711638 2220729 3894454 1210877 1290267 293750 573397 ornithine 4TMS 112419 212330 162923 442527 101842 171205 152791 337555 1029609 249344 298561 280163 264585 339621 85003 1374794 211083 412618 464569 243575 132314 146814 histidine 2 12451 54686 82104 44509 63601 67269 92383 93223 216624 91217 36214 35945 226400 55958 144481 241060 54723 36654 84098 97106 14889 20837 isoleucine 9289 42342 62246 72762 17702 45524 42465 46544 131252 79221 26687 24925 132639 29763 54365 87709 18728 84474 19134 48668 9428 9125 cystine 225 329 899 222 220 74 746 1456 1064 258 413 558 408 743 249 1402 1076 951 592 1212 330 654 glutamine 3TMS major 11556 57722 101135 82249 28505 67121 62944 68088 439309 126556 55457 75967 191379 55719 80814 42838 30543 107327 76638 100916 13271 24084 trans-4-hydroxy-L-proline minor1 3235 3951 3433 3740 3753 3253 3767 4385 4495 3312 4023 3346 4171 3608 3386 4651 4383 3621 3687 3332 3626 3702 aminomalonic acid 598 2513 1148 1952 2160 3372 2846 1955 17042 2893 2978 2184 5413 2268 2295 8036 2245 1957 1487 1219 617 1881 n-methylalanine 56398 16646 65902 59061 71198 63010 15630 8491 36365 20673 55940 75697 3720 56588 5408 20481 6093 16577 7552 64781 61802 5047 4-hydroxypyridine 11535 17073 16314 16012 16262 15567 16164 15980 17673 13856 15557 18309 14638 14627 12180 15495 15183 15800 16537 16744 15685 14448 pseudo-uridine 592 1669 3449 1115 1159 3320 1675 2796 4149 2454 2499 1560 1855 934 1345 4768 893 2308 4603 2248 614 971 pentadecanoic acid 321 764 750 665 501 630 771 852 1331 753 707 407 578 354 568 1092 294 692 774 673 458 398 glycolic acid 30649 24759 24954 41329 13620 20689 20686 15852 33508 13988 16291 18075 17240 12548 18973 16818 9649 11339 17698 19540 33093 9584 malic acid 3144 11861 1908 5380 2757 1448 8716 8317 15179 1016 5873 4072 3139 14854 6267 3017 8212 6754 3501 1915 3055 4606 behenic acid 1615 789 5153 3083 1778 4321 2248 2032 6339 5273 3289 2370 3530 2944 2057 3511 2238 3058 1965 2727 1043 1641 isothreonic acid 2 1055 2431 2753 1614 1226 1758 2582 2610 4915 795 2516 1609 2376 2530 2144 3836 2734 1870 3142 1867 1305 1553 ornithine 3tms 26755 48683 81789 76427 52025 71359 89622 139234 377748 78476 114522 62827 164917 121551 71462 120189 80221 90223 47857 87709 28303 42135 z artifact2 262 343 286 355 286 374 373 334 245 334 351 273 267 287 255 315 277 335 301 334 354 285 succinic acid 120890 361400 931059 793710 77238 88846 687140 749572 2037393 1255281 350003 379996 2777116 1182533 2002082 320289 447458 1105032 1607121 126772 227538 394933 pinitol (put by literature Tree Physiol) 253 247 201 545 453 186 377 665 1076 337 220 994 259 1467 559 1087 276 2835 315 1372 289 1984 n-acetyl-d-hexosamine 2 410 1393 2135 849 939 1996 2328 1983 3532 675 1911 1058 2671 958 1379 1536 787 987 1344 1641 659 693 alanine 116803 356894 253163 392882 225742 320761 712676 462559 2255833 498263 138933 217610 780821 549724 221885 535311 195230 452979 217726 387229 99658 135500 asparagine dehydrated 6572 10305 11783 9504 1813 6116 8622 23053 8993 5546 20182 10335 21189 21226 16484 36238 9337 4772 15399 11454 5015 8225 uracil 281 5036 9436 7656 4181 13230 10607 13527 42175 22791 2227 7745 13583 19800 2505 5504 5832 20244 3208 7586 1716 3514 uridine minor 321 1639 1823 2139 1355 789 2912 2901 4261 2032 2612 2176 1671 1589 431 1492 1182 4416 578 1281 510 984 maltotriose 1 4970 4081 5930 1141 6891 3127 66634 6433 43281 4375 2102 21723 1812 4369 1653 403 18779 2426 825 3418 7531 4506 guanosine 438 1491 1097 1538 1265 683 2127 963 5001 1903 1475 1220 675 1896 242 1353 1315 4553 1075 1075 594 1163 2-hydroxyglutaric acid 5568 21773 17241 8033 5983 12692 2183 13350 52133 22091 5798 9721 5765 23807 5389 9725 20941 13451 8759 14643 6512 9910 fumaric acid 2547 5457 3783 2654 2741 2841 5916 6241 13007 2813 5385 4513 4079 9637 7719 8234 5781 4457 4296 3476 2499 3822 beta alanine 1260 7096 5072 1727 2472 8105 5036 2890 13166 6458 1990 3593 1506 2048 1334 12393 2374 2328 9823 3389 1444 2088 maltotriose 2 89 521 473 39 140 465 831 252 1103 36 305 151 352 365 333 576 83 178 310 191 147 129 n-acetylgalactosamine 978 8276 519 5297 1939 777 3602 8891 38615 2794 56291 7504 3004 2402 1864 44298 1079 11258 23756 2230 1123 522 udp-n-acetylglucosamine 126 371 111 170 369 214 355 729 2396 439 361 441 470 396 652 1080 693 261 640 651 215 250 xylose 523 5076 2481 3815 2805 1697 3911 2028 11191 3394 5162 2627 5062 10330 1391 4855 2679 10035 2054 2279 526 1967 valine 1tms 352 1175 1253 182 420 895 1502 907 2845 1529 649 474 984 694 957 2211 762 1032 1068 1012 311 111 butyrolactam nist 1793 14022 4515 5094 7970 8543 14451 15005 78988 24913 7268 10771 10416 17145 5073 20261 25659 3710 4684 10314 4763 2060 fructose-6-phosphate 2 49 254 294 87 72 151 413 433 288 59 199 141 149 236 122 457 327 319 194 416 96 257 asparagine minor 1144 3089 1585 3051 1457 930 2246 7299 1107 1488 8736 6103 3249 6574 3097 16869 5477 2688 5788 2992 1320 2738 glucose 2 5950 60446 17120 17504 9420 6065 76669 40754 408480 14448 86294 25910 56558 28043 9073 125439 10230 9947 74373 15694 6797 12480 malonic acid 14832 11183 12801 14403 13379 9416 9888 14666 13633 9228 11844 9380 14812 11741 8617 5088 15300 14275 15057 3078 14481 18079 itaconic acid 4358 8334 14801 11266 5393 16988 13281 15979 44832 25099 14188 9917 18529 23509 4394 9101 8618 24791 8254 2286 3113 6239 catechol (likely) 137 682 458 249 297 238 176 181 153 196 596 344 182 342 672 152 190 272 976 514 194 168 hexanedioic acid, bis(2-ethylhexyl) ester nist (likely) 2145 7547 3615 4212 7135 3779 3006 3383 4806 2960 11961 8452 3613 5233 24758 2733 3210 5029 4263 8224 3235 3073 glucose 14168 247466 120099 121693 52965 12314 503932 37449 696529 44584 257345 53338 460381 203602 66145 240895 76771 165622 109171 69986 13047 19950 3247 melibiose-like 98 694 140 112 314 142 585 281 449 82 368 128 383 273 157 2808 193 159 331 274 100 79 possible sucrose 1928 5514 14011 213 292 7554 240 4238 564 18094 637 849 6780 1522 19320 384 772 339 7304 1818 2610 2668 melibiose minor 74 124 238 420 32 146 608 56 2143 1064 288 682 133 112 54 65 92 316 64 76 128 121 enolpyruvate nist 6789 9425 7031 6054 5821 6995 9793 6692 20201 6421 9106 8316 5481 7436 9473 8756 8186 6531 6494 8143 5779 5560 glutaric acid 514 1093 888 151 610 737 956 722 1604 617 876 2361 572 997 901 11342 961 735 906 833 287 758 3,4-dihydroxycinnamic acid 107 2273 2793 126 199 3136 518 333 545 125 289 169 241 283 141 232 330 205 202 962 127 610 3-(4-hydroxyphenyl)propionic acid 2206 15184 16063 3023 4292 17653 11919 5113 37894 47072 4064 2751 892 2732 860 2738 2922 9420 10090 37237 2472 8368 hippuric acid 2tms 2004 5384 809 12297 3546 1569 4052 11223 4595 477 12435 529 8855 1365 1088 7233 4487 982 7047 1439 2203 2035 methionine (likely) 890 1826 6629 5191 1551 4193 6256 2009 17062 12387 1537 3852 10921 5507 1470 3144 3867 8797 1308 3018 1122 1169 glucose-6-phosphate minor 410 1325 2135 327 489 922 2130 2163 3213 743 1158 802 655 1363 686 2279 2035 1277 1222 2620 340 1079 cyanoalanine 300 235 1193 390 314 569 408 468 1226 199 491 265 204 869 128 2475 1031 458 1293 399 312 462 z artifact3 1773 2186 2261 2111 2287 2022 2228 2317 2001 2040 2109 2313 1964 2042 1873 2104 2171 2045 2137 2263 2272 2009 z polysiloxane 539 820 222 343 262 370 629 494 607 267 383 700 609 467 225 849 662 546 715 722 458 520 spermidine 1072 2967 2043 1659 2230 2119 4032 3283 20826 10108 3473 4670 3610 1846 1883 5556 1835 3877 2815 4188 1644 2355 phosphogluconic acid 1410 1709 1640 212 1844 741 591 1941 2394 104 1732 277 438 753 1218 963 716 548 538 1120 1700 172 taurine 3709 65762 66364 24305 28631 44065 83479 54169 139828 65033 38986 43177 25212 36341 17110 106504 33534 45338 150281 93648 18881 24999 glutamine dehydrated 851 509 3369 4682 1612 3692 3915 3663 12554 2546 2595 1941 5136 4708 763 2751 1374 2418 1547 3326 895 658 putrescine 142401 583104 165025 190029 241240 228208 304426 463583 3217827 1359022 642089 461211 3093 396843 1477 3472760 424555 259156 1017639 768129 161477 185948 arabitol 1004 800 1969 1096 813 1092 460422 2090 10084 1719 9658 6154 2636 3339 3139 614287 3562 1111 2853 2107 998 854 pipecolinic acid 586 1965 26490 910 3618 17046 2070 2497 7341 8377 2490 6793 1439 1311 729 6924 1299 32835 4496 4620 612 27933 ribitol (likely) 402 896 1596 1137 2142 1895 6240 1868 6909 3233 2617 1804 1908 328 1589 12786 2296 2799 3610 2131 1141 3399 uridine-5'-monophosphate 29 102 515 86 108 231 378 218 1496 364 75 91 217 220 43 520 413 214 226 189 75 128 3-phosphoglycerate 3239 9690 11607 5084 5469 6809 17159 5479 35787 5658 3243 5355 6116 7436 5584 7364 9135 7834 4999 9783 3954 3313 butane-2,3-diol nist 3630 27818 58631 10484 12016 104105 115067 70102 940539 29588 53362 17910 3390 90198 2123 279704 41478 19790 110365 193395 4163 13285 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID phosphate 347293 299 stearic acid 788356 117 z dioctylphtalate 891860 149 glycine 370374 174 z mstfa artifact 269582 100 glycerol 346514 205 urea 329250 100 1,5-anhydroglucitol 635618 217 hexose pertms nist 682759 204 2-hydroxypyridine 208194 152 oxoproline 486729 156 benzoic acid 338781 179 phthalate ester 644918 149 citric acid 619803 273 oleic acid 779249 339 beta-hydroxybutyric acid 280289 147 linoleic acid 777348 337 z artifact1 386358 86 myristic acid 634958 285 pelargonic acid 399814 215 2-hydroxybutanoic acid 259826 131 arachidiic acid 856790 117 methyltetrahydrophenanthrenone2 nist 591810 197 phthalic acid 567608 147 heptadecanoic acid 751505 117 isothreonic acid 4 500830 292 alpha-ketoglutarate 508594 198 arabinose 550288 217 hydroxylamine 256159 146 lactic acid 219176 117 phenol 219841 151 palmitoleic acid 706886 129 valine 315026 144 cyclohexylamine 1tms 227703 128 capric acid 452601 229 shikimic acid 613725 204 salicylic acid 481513 267 N-acetyl-L-aspartic acid 1 548361 158 serine minor 339553 116 glucose-6-phosphate major 812999 387 lysine 665216 156 aspartate minor 433670 160 chlorogenic acid major 1052900 345 uric acid 731820 441 serine 396979 204 threonine 411756 218 1-monostearin 960911 399 octadecanol 755925 327 tyrosine 672235 218 glyceric acid 379286 189 fructose 2 645861 217 maleimide 244991 154 leucine 347456 158 proline 365741 142 ornithine 4TMS 621417 142 histidine 2 664188 154 isoleucine 360577 158 cystine 805427 218 glutamine 3TMS major 601223 156 trans-4-hydroxy-L-proline minor1 460442 158 aminomalonic acid 457163 218 n-methylalanine 288139 130 4-hydroxypyridine 282530 152 pseudo-uridine 815915 217 pentadecanoic acid 675295 299 glycolic acid 229350 177 malic acid 464809 233 behenic acid 920744 117 isothreonic acid 2 492628 292 ornithine 3tms 529328 142 z artifact2 305950 228 succinic acid 371358 147 pinitol (put by literature Tree Physiol) 626923 260 n-acetyl-d-hexosamine 2 749226 319 alanine 244959 116 asparagine dehydrated 476109 100 uracil 386386 241 uridine minor 857855 258 maltotriose 1 1175784 204 guanosine 957445 324 2-hydroxyglutaric acid 508940 247 fumaric acid 392268 245 beta alanine 437797 248 maltotriose 2 1182969 361 n-acetylgalactosamine 725570 202 udp-n-acetylglucosamine 625003 226 xylose 543312 217 valine 1tms 239137 156 butyrolactam nist 277075 157 fructose-6-phosphate 2 807433 459 asparagine minor 522031 159 glucose 2 659901 205 malonic acid 306173 147 itaconic acid 387493 147 catechol (likely) 377637 254 hexanedioic acid, bis(2-ethylhexyl) ester nist (likely) 841834 129 glucose 651462 319 3247 melibiose-like 979673 361 possible sucrose 916662 204 melibiose minor 989429 361 enolpyruvate nist 235895 147 glutaric acid 422187 158 3,4-dihydroxycinnamic acid 748751 219 3-(4-hydroxyphenyl)propionic acid 598786 179 hippuric acid 2tms 616780 105 methionine (likely) 483951 176 glucose-6-phosphate minor 818222 387 cyanoalanine 404025 141 z artifact3 216545 199 z polysiloxane 772952 429 spermidine 792494 144 phosphogluconic acid 847159 357 taurine 556874 326 glutamine dehydrated 519659 227 putrescine 588605 174 arabitol 569134 217 pipecolinic acid 403737 156 ribitol (likely) 575025 217 uridine-5'-monophosphate 980460 258 3-phosphoglycerate 612470 227 butane-2,3-diol nist 207060 117 METABOLITES_END #END