#METABOLOMICS WORKBENCH spapazian_20190206_033853 DATATRACK_ID:1617 STUDY_ID:ST001134 ANALYSIS_ID:AN001859 PROJECT_ID:PR000759 VERSION 1 CREATED_ON February 8, 2019, 12:59 pm #PROJECT PR:PROJECT_TITLE Plant metabolome responses to real and simulated biotic stress PR:PROJECT_TYPE Plant metabolomics PR:PROJECT_SUMMARY Introduction: Methyl jasmonate (MeJA) is an oxylipin hormone active in plant PR:PROJECT_SUMMARY response signalling and defence against herbivory. Although MeJA is applied PR:PROJECT_SUMMARY experimentally to mimic herbivory and induce plant defences, its downstream PR:PROJECT_SUMMARY effects on the plant metabolome are yet largely uncharacterized, especially in PR:PROJECT_SUMMARY the context of plant primary growth and the tissue-specificity of the response. PR:PROJECT_SUMMARY Objectives: We investigated the growth and defence metabolome responses and PR:PROJECT_SUMMARY resistance properties induced by MeJA and real caterpillar herbivory across PR:PROJECT_SUMMARY different leaf stages of the wild annual plant Brassica nigra. Methods: MeJA- PR:PROJECT_SUMMARY and mock-sprayed plants were consecutively treated with or without caterpillars. PR:PROJECT_SUMMARY Foliar cell-bound compounds and herbivore-induced plant volatiles (HIPVs) were PR:PROJECT_SUMMARY analysed combining gas chromatography (GC) and liquid chromatography (LC) PR:PROJECT_SUMMARY time-of-flight mass-spectrometry (TOF/MS). Additionally, gene transcript PR:PROJECT_SUMMARY analyses were performed in Arabidopsis. Results: Plant responses were stronger PR:PROJECT_SUMMARY in young leaves which simultaneously induced higher chlorophyll levels. Both PR:PROJECT_SUMMARY MeJA and caterpillars induced similar, but not identical, accumulation of PR:PROJECT_SUMMARY tricarboxylic acids (TCAs), glucosinolates (GSLs) and phenylpropanoids (PPs), PR:PROJECT_SUMMARY but only caterpillars led to depletion in amino acids. Caterpillars gained less PR:PROJECT_SUMMARY weight when feeding on MeJA-treated plants, indicative of reduced host-plant PR:PROJECT_SUMMARY quality and enhanced resistance. MeJA also caused a three-fold increase in the PR:PROJECT_SUMMARY major defence compound allyl-GSL (sinigrin) upon caterpillar feeding, but did PR:PROJECT_SUMMARY not alter HIPV profiles. Conclusions: The metabolomics approach showed how plant PR:PROJECT_SUMMARY responses induced by real and simulated herbivory extend beyond the regulation PR:PROJECT_SUMMARY of defence metabolism and are tightly modulated throughout leaf development. PR:PROJECT_SUMMARY This leads to a new understanding of the plant metabolic potential that can be PR:PROJECT_SUMMARY further exploited for future plant protection strategies. PR:INSTITUTE Umeå Plant Science Centre PR:LAST_NAME Papazian PR:FIRST_NAME Stefano PR:ADDRESS Umeå University PR:EMAIL stefano.papazian@umu.se PR:PHONE 0046723160854 #STUDY ST:STUDY_TITLE GC-TOF-MS, Brassica nigra / MeJA + herbivory ST:STUDY_SUMMARY GC-TOF-MS, Brassica nigra / MeJA + herbivory ST:INSTITUTE Umeå Plant Science Centre ST:DEPARTMENT Plant Physiology ST:LAST_NAME Papazian ST:FIRST_NAME Stefano ST:ADDRESS Umeå University ST:EMAIL stefano.papazian@umu.se ST:PHONE 0046723160854 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 55 ST:STUDY_COMMENTS Measurements are chromatographic peak area normalized by internal standard, ST:STUDY_COMMENTS arbritrary units. #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Brassica nigra SU:TAXONOMY_ID 3710 SU:AGE_OR_AGE_RANGE 4 weeks old SU:HEIGHT_OR_HEIGHT_RANGE 15-20 cm SU:SPECIES_GROUP Brassicacea #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C1 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C2 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C3 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C4 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C5 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C6 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C7 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C8 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C9 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype C10 Treatments:control SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M1 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M2 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M3 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M4 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M5 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M6 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M7 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M8 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M9 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype M10 Treatments:methyl jasmonate SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P1 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P2 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P3 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P4 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P5 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P6 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P7 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P8 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P9 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P10 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P11 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P12 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P13 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P14 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P15 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P16 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P17 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype P18 Treatments:pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP1 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP2 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP3 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP4 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP5 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP6 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP7 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP8 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP9 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP10 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP11 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP12 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP13 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP14 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP15 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP16 Treatments:methyl jasmonate + pieris brassicae herbivory SUBJECT_SAMPLE_FACTORS Brassica nigra ecotype MP17 Treatments:methyl jasmonate + pieris brassicae herbivory #COLLECTION CO:COLLECTION_SUMMARY Leaf samples were harvested by cutting the petiole with scissors, wrapping the CO:COLLECTION_SUMMARY leaves in aluminium foil labelled with the plant's ID and leaf position, and CO:COLLECTION_SUMMARY immediately flash-freezing them in liquid nitrogen. Samples were then stored at CO:COLLECTION_SUMMARY -80°C until being further prepared for metabolic analysis. CO:SAMPLE_TYPE Plant CO:COLLECTION_LOCATION greenhouse CO:COLLECTION_DURATION 1 hour CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Two types of treatment were used separately and in sequence: simulated herbivory TR:TREATMENT_SUMMARY with use of the phytohormone MeJA (M); real herbivory by P. brassicae TR:TREATMENT_SUMMARY caterpillars (P); and combined treatment (MP) where caterpillars were introduced TR:TREATMENT_SUMMARY to feed on (M)-plants for five days, after three days of MeJA pre-treatment. TR:TREATMENT_SUMMARY MeJA (Sigma-Aldrich, CAS Number 39924-52-2) was applied to the whole plant by TR:TREATMENT_SUMMARY spraying 5 mL (1mM, diluted in MilliQ water). First instar caterpillars (15 TR:TREATMENT_SUMMARY individuals per plant) were placed on the first fully expanded leaf (L4) of TR:TREATMENT_SUMMARY experimental plant and left to feed freely for five days. TR:PLANT_LIGHT_PERIOD 16:8 hours light: dark cycle TR:PLANT_HUMIDITY 50-70% RH TR:PLANT_TEMP 20-22 °C TR:PLANT_GROWTH_STAGE vegetative (4 weeks) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each sample (10-12 mg) was extracted in 1 ml of cold chloroform:methanol:H2O SP:SAMPLEPREP_SUMMARY (20:60:20 v/v), including 7.5 ng/µl of the isotope-labelled internal standard, SP:SAMPLEPREP_SUMMARY SA-D4. Extracts were agitated with a 3 mm tungsten carbide bead for 3 min and SP:SAMPLEPREP_SUMMARY centrifuged at 20,800 × g for 10 min at 4°C. The supernatant (200 μl) was SP:SAMPLEPREP_SUMMARY dried and processed for GC/MS analyses SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_DERIVATIZATION Dry extracts were derivatized with methoxyamine and MSTFA #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were analysed by GC-TOF-MS (on an Agilent 6890 gas chromatograph CH:CHROMATOGRAPHY_SUMMARY equipped with a 10 m x 0.18 mm silica capillary column with a 0.18 µm DB 5-MS CH:CHROMATOGRAPHY_SUMMARY UI stationary phase, J&W Scientific; connected to a LECO Pegasus III TOF-MS) CH:CHROMATOGRAPHY_SUMMARY operated using the LECO ChromaTOF® software package (Leco Corp., St Joseph, MI, CH:CHROMATOGRAPHY_SUMMARY USA). Retention indices (RIs) were calculated relative to those of a C8-C40 CH:CHROMATOGRAPHY_SUMMARY alkane series. Deconvolution, feature extraction and peak integration were CH:CHROMATOGRAPHY_SUMMARY performed using a Matlab® script developed in-house. Identification was CH:CHROMATOGRAPHY_SUMMARY achieved by comparing compounds' RIs and mass spectra to the SMC in-house mass CH:CHROMATOGRAPHY_SUMMARY spectra library and to the public Golm Metabolome Database developed by the Max CH:CHROMATOGRAPHY_SUMMARY Planck Institute (GMD-MPI; http://gmd.mpimp-golm.mpg.de). Samples were CH:CHROMATOGRAPHY_SUMMARY normalized with respect to the peak areas of the internal standards (methyl CH:CHROMATOGRAPHY_SUMMARY stearate and SA-D4). CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890 CH:COLUMN_NAME DB5-MS CH:FLOW_RATE 1mL/min CH:INJECTION_TEMPERATURE 270°C CH:INTERNAL_STANDARD salicylic acid CH:INTERNAL_STANDARD_MT stearic acid CH:CAPILLARY_VOLTAGE 70-eV CH:OVEN_TEMPERATURE 70°C to 320°C (40 °C /min) CH:RUNNING_VOLTAGE detector voltage 1,700V. CH:TRANSFERLINE_TEMPERATURE 250°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6890 MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Samples were analysed by GC-TOF-MS (on an Agilent 6890 gas chromatograph MS:MS_COMMENTS equipped with a 10 m x 0.18 mm silica capillary column with a 0.18 µm DB 5-MS MS:MS_COMMENTS UI stationary phase, J&W Scientific; connected to a LECO Pegasus III TOF-MS) MS:MS_COMMENTS operated using the LECO ChromaTOF® software package (Leco Corp., St Joseph, MI, MS:MS_COMMENTS USA). Retention indices (RIs) were calculated relative to those of a C8-C40 MS:MS_COMMENTS alkane series. Deconvolution, feature extraction and peak integration were MS:MS_COMMENTS performed using a Matlab® script developed in-house. Identification was MS:MS_COMMENTS achieved by comparing compounds' RIs and mass spectra to the SMC in-house mass MS:MS_COMMENTS spectra library and to the public Golm Metabolome Database developed by the Max MS:MS_COMMENTS Planck Institute (GMD-MPI; http://gmd.mpimp-golm.mpg.de). Samples were MS:MS_COMMENTS normalized with respect to the peak areas of the internal standards (methyl MS:MS_COMMENTS stearate and SA-D4). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 M1 M2 M3 M4 M5 M6 M7 M8 M9 M10 P1 P2 P3 P4 P5 P6 P7 P8 P9 P10 P11 P12 P13 P14 P15 P16 P17 P18 MP1 MP2 MP3 MP4 MP5 MP6 MP7 MP8 MP9 MP10 MP11 MP12 MP13 MP14 MP15 MP16 MP17 Factors Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:control Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:methyl jasmonate Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory Treatments:methyl jasmonate + pieris brassicae herbivory ACONITIC ACID 3TMS 339362 309969 270240 361357 463844 152627 321253 174961 232346 162628 352915 486153 654369 418741 453418 459710 463862 457357 544265 660131 590840 872635 523354 792659 410405 594705 650531 483178 450237 581826 588108 627134 556874 395910 566133 702727 676450 558038 459008 281983 403133 620437 664687 817269 198283 860752 486929 652364 496543 835878 655854 367439 591099 727189 737433 ADIPIC ACID TMS 122112 53320 36478 86165 34598 36421 33892 21344 20474 31185 28629 29399 61124 38934 23398 29727 22297 11090 22020 64968 26603 31871 26590 19336 15764 28544 30204 525072 18539 16686 78010 20073 87376 27324 36696 25910 29412 45232 28947 14598 11987 17090 359319 100306 32094 57249 37439 22776 16114 21460 300531 26907 217343 31916 43173 ALLOTHREONINE,N,O,O-TMS 631187 614645 783521 923958 374371 482837 448165 674774 223466 403678 354488 603154 461278 577698 452653 700347 913649 736780 672910 598874 970526 409335 245338 412302 408591 501281 355483 194677 368415 224182 504261 449311 257890 521306 738931 322132 407891 229214 381701 358427 260158 557316 513464 459868 235156 513277 535117 301662 705193 540972 490275 391401 400679 331293 785384 ARABINOSE MEOX 4TMS 100449 138461 163200 105712 133431 126385 94562 187327 129147 68289 70958 57804 73755 70199 65480 72800 88376 72119 47071 107487 107060 164260 106790 162371 106129 92604 134932 71370 76237 53552 171315 75959 113106 74501 96955 297844 51657 99152 111920 91021 202307 92471 86169 86998 66092 93785 91251 145039 72063 108247 86773 78166 63081 151597 184732 ASCORBIC ACID 4TMS 102584 86282 134595 53673 94758 50704 66424 163913 104210 63608 72559 139283 112166 140666 97219 56330 208044 261818 62701 107897 242062 154805 109565 264252 179483 120424 207945 102019 232907 212044 160032 202027 125409 114160 95829 94751 149867 117458 201087 139630 142532 204977 221788 273991 125522 156925 202840 141871 261403 158561 169954 145798 128069 176455 203740 ASPARAGINE,N,N,O-TMS 1819 5387 4975 8606 6145 4323 5992 8572 4343 10342 4087 5402 8405 8561 4704 6986 16514 5104 6470 5004 12706 6395 5328 9028 6230 2662 2389 1268 6365 0 4028 9354 0 13270 10757 4335 2311 5826 4343 5413 0 9219 6793 4203 0 0 6997 0 13454 4285 7552 5356 4010 0 12153 CITRIC ACID 4TMS 3402448 3111886 1516439 3754489 8801819 951083 1709659 635408 2371004 1075284 4545323 6817809 9808356 5616167 8454385 6686867 4023260 4072408 11221558 9876431 3944062 14313495 5183651 7653781 2305699 4032654 5106980 4539634 3803491 4470693 7407805 10750433 6236562 7488118 11639366 14361582 12447289 7578723 2819140 4860603 1796407 10063827 7338977 10204000 1295471 12139241 7839048 13020583 8968758 8623237 7419458 5439377 7836665 7485509 13433831 DEHYDROASCORBIC ACID DIMER TMS 530738 1442433 2285018 669460 1042850 970804 871597 1557258 1410329 676849 1214452 2137635 1642609 2153243 1398456 341510 3641518 2617029 801297 1325969 3203231 2549835 1163393 3119226 1712686 1467459 2133350 1444906 2828809 2267052 2391409 3295564 1410816 1718693 2232424 2329658 2976183 1414465 2718023 2330644 2599869 3931960 2763130 2768264 1810610 1739123 3297375 2157545 3615524 1856874 2076021 1804989 1489502 1824002 3542122 FRUCTOSE MEOX 5TMS 4631236 9355891 6823461 2565339 3957854 9323443 6179472 8639393 4630893 7909949 1834416 2198175 1815196 1530629 2459931 1241569 2573288 2030092 1288738 2676897 2112195 4279338 1537815 2922054 3862675 3512363 4698064 1543902 1857041 2551581 3423489 2527100 4077941 3732510 8178144 9122076 2165819 2408286 2368672 1510906 2062856 2601918 3829851 2224131 1543162 2618656 1827575 2379512 1770086 1872180 1974792 2112545 2570808 3538158 5826285 FUMARIC ACID TMS 2286761 2891446 2693066 2356826 1583020 1241352 6222745 4196468 764185 1682503 926383 1057593 1020725 912174 934834 1943585 1651900 1493998 822592 1558062 1761614 848361 1822429 1920875 1791455 2310009 2339870 2439565 1559485 2475045 1456438 1023481 1316607 983429 1045018 636676 812744 894554 2414845 855519 1640506 848478 1361063 1030859 1426605 1085829 780438 517652 750810 1605544 1292077 655214 1267645 1574565 865470 GALACTOSE MEOX 5TMS 12719103 18514569 19229242 11026462 9688563 20035964 15547047 20653261 18969174 14182971 4385816 3730572 3037587 3356982 6380058 5591481 9032953 6854918 2546020 7004466 15182451 19931864 14792620 24799697 21239588 13493994 16566278 9128964 18161310 19255506 19411058 19748813 16804769 15842631 22207445 23662806 16486222 5978385 11179469 14654642 16426992 15646682 17010980 16048743 16348735 11341244 16045649 12590749 19014488 5498811 13380717 17877135 13330881 18098024 19207843 GALACTURONIC ACID MEOX 5TMS 50745 42898 65634 40932 56566 32983 38001 84755 47518 38130 42343 79480 64032 70723 57575 46304 121709 132027 36471 62336 126096 97862 57630 128111 88386 64955 113521 56697 116565 113096 83469 127508 63708 57179 51588 53638 85259 67047 102405 75246 75054 102956 126683 134228 58996 85916 104129 88083 143401 85818 89187 74210 77115 84409 101849 GLUCONIC ACID 6TMS 295899 326742 334453 228626 294155 246483 237309 295947 285166 229970 219558 295149 389488 348674 302841 302622 571100 332707 370320 338631 704469 612586 504374 543622 585757 572655 608374 427750 631103 499371 489603 663057 432691 405556 377182 416457 476659 450357 552880 438217 660695 480368 1322829 638652 335998 739375 517971 630221 705798 574889 430740 457506 665595 835076 928348 GLUCOSE MEOX 5TMS 13405469 18553911 19328306 11525514 9846666 19884542 15818159 20591476 18982489 14446826 4462466 3858741 3135649 3483087 6496018 6432584 9245042 6982729 2620053 7130894 15404842 19918867 14931338 24674968 21249411 13885489 16751441 9280246 18299416 19341268 19578309 19761579 16959266 15959046 22096036 23464627 16623660 6077093 11325406 14956180 16664830 15825341 17213469 16207445 16469894 11491650 16185072 12739698 19018027 5667279 13529439 17985153 13457569 18193049 19239065 GLUCOSE-6-PHOSPHATE MEOX-6TMS 45887 59967 109984 73627 71601 72399 37086 47925 39109 71717 65837 71316 123063 112600 77702 55231 137745 57149 110788 66793 86395 125326 77506 68901 77438 47017 108299 38046 72446 53617 80279 119587 61285 73022 134437 115974 63107 61065 41187 169465 172635 135556 114112 119129 29266 112836 167280 71086 120134 86474 55976 93518 68353 112078 226950 GLUCURONIC ACID-E-LACTONE MEOX 3TMS 12109695 14169390 14989521 10515051 8522585 14351266 13057618 14828904 14279054 11917419 4065169 3698894 3005362 3373931 5790092 7489962 8342182 6327890 2471829 6340333 12933503 14776748 12402938 17847154 15929526 12191138 13793785 8167054 14599927 15126590 15361454 14781458 13635300 12745470 16532323 17259405 13277557 5480011 9744580 12459171 13665074 12806322 14036979 13165920 13067711 9872010 12908365 10545982 14331513 5342772 11497355 14046523 11236455 14421168 14524738 GLUTAMIC ACID,N,O,O-TMS 857966 790955 1290268 1007746 649369 577175 704002 999536 426669 606995 461922 824728 645082 840169 722519 950906 1171594 919994 805736 905989 1027000 906534 456764 829587 855012 746879 689653 398997 655014 730868 729477 868085 574930 720221 1095138 493981 809318 338511 537919 509637 422493 726224 849107 846621 283913 903829 695027 633165 823147 721157 667803 554453 683957 718676 1193376 GLUTAMINE,N,N,O-TMS 213892 234102 353284 293261 143564 179971 191246 198331 54922 182229 107440 142086 154364 152123 110794 159375 371326 175872 210476 165245 203908 142407 152570 164528 127447 151235 116558 49353 114456 96185 181939 160279 67838 184570 246523 79073 127049 78959 104134 94973 87837 161601 181008 158918 48831 121048 165941 103365 256625 129488 130259 120140 172906 91774 241947 GLYCERIC ACID 3TMS 35200 76895 95866 57492 126726 259654 154044 115946 32116 109083 154975 72297 102698 140897 75227 155928 276419 255785 59227 121472 50308 26101 40761 56216 34460 149009 47859 32327 194203 41292 49662 177254 14528 302855 94856 51254 147704 22201 48968 50421 47824 64293 49784 115564 60739 92643 30514 28286 49141 30812 222788 20068 20680 54160 72455 GLYCINE,N,N,O-TMS 220969 268229 635161 406706 287140 260880 417140 460722 129445 251786 447306 536791 339133 301779 320403 639290 397225 308217 329449 303476 850441 884918 266496 647353 509169 931879 492322 257139 724551 578449 362956 656897 257225 478399 446000 388882 304027 211492 573979 291177 424008 1757643 730609 653848 286571 388550 392185 167353 431974 546070 738461 286951 517897 484267 772163 HEXADECANOIC ACID-TMS 806561 913882 785285 781444 717778 708586 679883 743279 708194 658397 641828 860198 841045 860157 820750 725885 1142956 787206 957089 717737 880933 1147889 704390 817885 690943 818568 895633 694802 961834 690419 852678 1168241 865394 866140 1212656 1060021 689237 715320 863536 991582 883132 1192373 1053197 891900 446678 1024105 1032299 976568 1151846 973974 799574 834510 867136 1003495 1327015 ISOCITRIC ACID 4TMS 3460898 3142600 1504623 3814809 9862118 984924 1713654 620770 2404516 1054484 4748107 7384979 11181139 6026375 9549028 6989507 4187501 4152139 13002252 11232221 4040782 17299339 5463219 8503082 2344732 4131833 5285418 4756845 4000988 4717193 8298029 12509870 6712049 8263274 13567347 17287326 14733626 8317561 2728544 5027936 1780956 11632768 7957730 11867756 1286042 14229969 8824807 15362504 10142715 9511823 8107818 5823329 8828576 8139274 15955619 LEUCINE,N,O-TMS 179162 194601 0 176929 59594 128609 134932 179775 0 0 74736 0 103945 102805 75949 102420 164117 137574 93030 90361 512032 0 0 0 129695 250845 69273 51603 111814 58451 200193 223833 58842 435351 206491 136920 113526 53345 342040 75627 62254 157979 107833 124286 47169 92854 175654 51465 477655 163678 252272 99915 128015 78563 220398 LYXOSE MEOX 4TMS 91930 130210 153216 87995 121420 120062 87202 161071 119889 68126 47552 63311 66076 58673 57045 72094 84639 62464 40596 103839 94042 152914 97101 153143 100533 86265 126461 71705 70012 54541 161468 72844 102634 69738 92259 264575 50209 91394 100647 78132 181376 78290 78793 76183 62662 92798 83280 129527 56894 100750 82209 78103 54852 143084 169358 MALEIC ACID TMS 3457199 3768754 3908754 3405864 2377391 2257521 7071038 6188568 1304048 3204044 1632009 1842161 1668278 1541327 1656504 2969272 2570220 2739565 1604586 2654674 2757077 1630998 2850228 2943928 2833484 3081195 3475727 3467775 2468046 3507495 2291220 2145960 2451343 1732773 2070450 1315714 1476829 1713540 2915726 1861249 2951206 1864833 2231239 1949427 1326833 2050853 1533622 1071212 1536299 2752527 2223056 1255647 2470666 2491538 1578507 MALIC ACID 3TMS 43015216 57323000 40737535 45875120 53127136 29876535 44113269 31151678 25485705 36881753 26975061 29961745 30117153 27546280 35056583 36377575 31541664 24067936 31019259 36275727 26625056 33642636 35905611 34168913 24737823 29603423 37384563 43689848 28232483 31828759 38973879 37298971 30347809 45549755 46815140 33530956 37636633 24632933 25819438 31115501 18482961 29930636 32505508 27700503 17390904 32996618 32360712 26498497 35629532 28386405 27636612 27138629 27681535 32092677 39269932 MALTOTRIOSE MEOX TMS 190369 213710 227245 304206 148438 223640 67742 212513 130859 191758 200701 321852 859564 696182 428771 547890 1389126 402335 984457 319441 583330 754178 270010 417047 296621 267051 452166 100700 376218 275933 283339 760906 254021 323429 1139552 530488 95445 414749 465207 1008468 872604 1361633 1128586 911042 230199 1006228 1087511 474236 1453266 679744 425017 550350 568972 530969 1905553 MANNITOL 6TMS 6931301 11574780 11895245 6593455 6525879 13396747 9760802 12617646 11876630 8724284 3257683 2632739 2220555 2388060 4570721 2586890 6274774 5004383 1853864 4988842 9954874 12486835 9907379 16048426 13276045 8631602 10743686 6493756 11601671 12254434 12042309 12392064 10784800 10130503 15191828 16287886 10509915 4425462 7849351 8991919 10375826 9865961 10839130 10323188 10512324 7807139 10148650 8288076 11993825 3997706 9168674 11231822 9051504 11658161 12002558 MANNOSE MEOX 5TMS 32978312 40691065 34930540 30093108 29987869 36290861 35570769 32566864 35167687 35807568 19747424 18180034 16526393 17199219 23911398 18182429 29123929 24498087 15046878 25236808 36708583 36863074 34785405 31954231 34715421 33777170 37862093 27674168 39686057 36192299 41452796 35395620 37927418 35963618 33872239 34232978 38205815 23008530 31532680 36414591 37183481 37711361 38254967 39350185 36976884 32248782 38703329 34334372 34704114 23343419 33949821 39974197 34269477 39018528 33842967 OCTADECADIENOIC ACID, 9,-(Z,Z)-TMS 488357 426821 437836 473664 436538 297092 438368 454356 422041 382938 360922 436234 335431 341916 367456 347176 384662 363111 359550 440569 467326 559574 345928 466498 370430 372043 518075 331430 462260 392261 420151 454649 427744 479444 467025 479952 450372 361649 320005 344469 350036 377219 405308 395256 133159 452686 370503 477216 404778 409724 376469 367138 387405 387751 449405 OCTADECANOIC ACID-TMS 285473 294310 272107 229522 231014 189566 227354 247238 217009 180928 176694 237472 196851 198368 183541 215034 261671 218142 237293 207393 352383 282965 274830 315387 288096 329118 345087 230143 331677 256144 318342 364270 396504 235276 261638 393435 217908 204174 333419 273824 262465 306998 291830 253446 266284 261646 293282 250352 231373 346093 284943 214600 305721 379340 331664 OCTADECATRIENOIC ACID, 9,,5-(Z,Z,Z)-TMS 425405 362581 380165 387133 389984 253658 368878 383748 372305 324372 316684 361889 295534 295373 320586 281187 355683 301202 310999 379793 390932 480686 303425 382045 307110 288351 423546 271697 364083 315392 336407 371390 359206 395210 385908 407747 375851 296387 266687 313394 330811 330103 335728 338468 103367 389901 336871 409040 342200 372223 304194 302995 319692 333824 428805 PHENYLALANINE,N,O-TMS 58495 17113 48728 50340 19903 43561 36013 42563 22196 49496 25513 22592 35926 38398 15553 9710 31874 41549 23134 42083 33103 12285 5413 10445 9494 8202 12497 22208 17512 5081 14665 18059 2945 29127 24248 21593 10432 9093 3793 10325 6405 19013 9206 15072 29208 10589 35173 20493 6834 13669 14966 11643 18515 12164 25566 PHOSPHATE 3145423 2602077 6557267 4792864 4290697 4292105 4185926 5031626 2985247 4195705 3657719 7725613 6525559 5561658 6069281 6695864 5859090 6001111 2685936 4165238 6349006 5621417 6436913 6420458 6824574 5272521 3679467 3423731 6363606 6336021 5771819 6024009 4466176 3565944 2592869 5849875 5850029 5365220 3658644 4596862 5626355 5695811 4511572 7400707 3251659 5474018 8113466 2201747 5035332 7517431 5026966 4053072 5029332 6350032 6832308 PROLINE,N,O-TMS 547920 618226 412918 1294315 373444 416502 367446 486284 139907 311815 280039 501762 623510 490865 335137 273165 1310640 445108 670211 452910 839462 804913 558195 3695830 427296 663426 194689 167298 281748 141841 2399869 863951 214553 653980 905349 832831 197708 145243 1082513 424445 178551 352021 688727 550759 146576 287907 1137757 196259 2649393 681518 872836 512359 210753 554731 1197263 RAFFINOSE TMS 16377239 19753298 17764429 19053526 18843107 19452624 15671372 15762916 10540336 13654262 9240369 19240118 17103300 17419522 16069461 18497000 24694113 18808266 15512453 14622395 42623881 42551120 28932349 38378132 28478989 53993722 32107276 16045515 29361688 26897710 18825374 37393707 17151689 40640205 32536023 37674643 25758971 17494370 23770600 19093709 20306613 27821452 33538804 29393771 18162055 27611167 23317613 15433601 26327611 21639703 27883650 19123990 21923820 24888706 40195375 RHAMNOSE MEOX 4TMS 75413 78707 98521 78092 78608 81246 78243 102816 76591 47589 41124 67208 98790 65839 66041 105755 155863 70581 125746 76426 272939 181538 99153 240038 162551 220359 148802 86959 158745 565430 154568 569727 107207 119973 210246 206435 84346 129048 332840 250722 226302 518536 322149 580884 188433 218049 146159 169182 379166 203828 190646 133838 303251 190428 278761 RIBITOL 5TMS 88816 90519 119708 135049 123283 34603 126928 149653 87806 82490 133100 159176 123644 159350 62701 129136 129787 104356 118405 176383 139585 225170 186839 250172 119327 111359 139685 116364 80331 173892 177543 147493 88680 189130 200067 108151 60717 122324 68445 147652 122373 77182 129086 73869 164936 139493 103403 70373 103619 235803 111311 177010 168037 178550 249559 RIBOSE MEOX 4TMS 128365 162597 200307 134359 153009 147358 122540 220479 147340 87938 111296 78851 93189 88021 87757 106809 116264 96873 64846 125424 132359 191651 128634 192855 120015 115884 161881 84926 93193 66223 194057 93606 136702 86172 115437 340838 58556 118826 134402 117521 241011 113524 109977 113139 78425 113220 118337 167389 97453 135790 109161 96100 79944 179164 210938 SACCHARIC ACID 6TMS 26392 40852 89158 45182 44801 45342 47215 51545 42137 32550 35849 76580 88858 75477 82898 58123 132087 91407 95157 43604 139216 113454 77318 101324 108578 95752 160015 71711 140148 89180 120412 173115 99650 63533 122316 94673 94719 91420 148852 109835 115061 188403 184406 151783 61643 190870 120509 110128 175854 137518 118205 128784 127272 119951 243685 SALICIN-5TMS 149302 152989 99553 166761 190114 149311 364162 215477 175075 195538 107781 177507 223081 201673 142897 172349 238000 149877 232503 123495 743823 444944 284131 568239 432480 0 724475 254747 452350 255626 334611 353329 328187 124362 464168 494461 272039 217713 375335 257771 471956 339448 511182 276349 185367 333088 267143 364725 259829 381581 300446 291165 303793 605462 466274 scyllo-INOSITOL 6TMS 8950938 9645671 10683430 12936463 10968329 13752696 11141200 12196586 9287036 6283123 4418596 10367403 11039126 11507684 7861747 15018044 14558665 10209625 13575686 11496207 18759173 18480076 11638494 20251281 16674073 15519582 17889061 8671821 15933797 17250748 15076291 18583885 14105375 13983316 12552980 18146325 16066426 9000123 12719811 11263647 15664333 14840777 20336949 18472926 11282552 17240560 14900921 12961065 17602071 14989735 17150943 14124010 14636929 15625387 20257600 SERINE,N,O,O-TMS 930540 1186050 1726668 1398244 620618 940689 1178149 1340100 445203 719808 816894 932589 1160558 908548 562985 1209718 1603730 1063827 750349 1019095 1269169 915523 790494 935189 655973 1137032 849545 759485 998318 818575 748448 883324 331133 799926 798429 582050 699234 663316 1082726 650979 820860 1000199 849594 799328 474001 641115 661421 304734 1099775 853035 870603 424782 821565 668002 1189857 SORBITOL 6TMS 12175917 19458252 20178638 10076996 8906746 22312015 15518147 23259132 20563236 14091028 3790704 3088121 2490853 2742586 5629765 4267737 7873152 5915025 2126412 6179390 14554407 21531397 14162789 27847854 22976892 12706735 16121997 8230099 18334817 19882219 20456556 21296330 16773386 16042672 24723948 25731479 16618388 5205776 10410659 14484009 16413194 15694475 16892493 15918559 17125552 10417280 16152198 12243793 20233566 4651104 12532164 18685603 12698637 18221873 20513587 SORBITOL-6-PHOSPHATE-7TMS 5091 9956 22489 13202 16563 9575 5615 8110 5122 12873 9509 11496 11657 14306 17560 8955 12936 5650 9945 9973 24648 31395 9852 15341 26258 11531 28883 13032 13201 10906 15966 21764 13971 14629 20775 25368 9495 4098 2793 6246 3697 8198 33546 15596 267 13092 21020 15645 10690 11395 6112 18324 8984 24042 36020 SORBOSE MEOX 5TMS 12871326 22378782 19102430 8564588 11857363 22638595 15456718 21427695 14281317 17941320 6151089 7586197 6679003 5775512 8471309 4443454 8533677 7209020 5416996 8882474 7172145 13917565 5487435 12276330 12596944 10949373 14065771 5694188 7040934 9146360 11441529 8350043 12830832 11062601 23949809 25182808 7652816 8097413 7256640 5143303 6692355 8280845 11957073 7613713 4669829 8533816 6381059 8713382 6319145 6628851 6438931 7582536 8539839 11587422 17137145 SUCCINIC ACID TMS 1034717 1293807 2296115 2669754 1474635 998416 2453855 1313857 337933 1184933 1147842 2253437 1485885 1455054 1207506 3615223 2414187 3067027 836307 1832329 996321 1026833 933075 1462730 662744 770826 771383 530916 989677 1567534 595726 3190371 558558 850195 1159344 769818 982062 633626 428486 576142 462512 986286 444020 750212 662432 1079195 721284 453810 957643 638120 771312 455968 805317 808796 980672 SUCROSE 8TMS 26504 0 0 15365 11377 0 1534 13023 26360 5831 10540 14784 53213 0 20228 22946 53659 1131 18091 0 16305 41141 27221 5288 53583 0 39619 0 28874 26351 35658 70332 0 0 30689 32554 11894 28237 127246 22107 72785 47382 75332 60435 65739 0 10944 12915 29730 31863 0 7511 16451 44544 35111 THREONINE,N,O,O-TMS 635332 620514 788937 929176 377736 488108 451789 675570 226985 408167 357881 608109 465513 581819 456086 705439 913699 740759 677623 602206 970660 413059 250040 416679 413166 505287 359222 197864 373739 228411 509283 453872 262941 524893 745472 325561 411163 233221 384985 361908 263662 561590 514726 464277 235467 520455 539277 304793 709714 545989 494388 395100 404364 335429 789332 TRYPTOPHAN,N,N,O-TMS 46212 18014 24441 70728 26786 23600 26778 27727 10377 25556 16425 20182 19333 17031 9576 14385 16571 19890 12266 24503 31456 27797 21715 17492 22852 29503 24699 10369 19247 13807 17911 21142 14960 39342 45092 30663 12938 11381 8366 12358 6471 19341 17492 17889 6766 17938 14815 12262 24874 12084 20537 16530 16119 12158 20603 SINAPIC ACID TMS 227504 190923 208032 224673 158031 131953 172985 224570 191811 112193 45716 178237 128477 153917 114854 151740 217215 106247 183336 125815 439673 305408 153212 342460 291203 204673 279544 126558 340647 234103 263171 246080 229197 181615 285659 319431 237487 127241 325385 188224 274427 232901 305009 262133 147259 284966 241047 220661 181139 223941 155929 237844 186855 213986 386886 UREA-TMS 39314 42901 72584 39272 34175 48191 46938 80258 15695 52449 26703 43921 42165 61633 49127 42049 52922 45592 24495 30652 64249 69116 28033 69246 27622 50071 37198 62574 59768 69887 47881 32194 34676 40423 44938 65112 52120 67896 53363 44138 75900 49525 104086 75836 57459 49456 25071 46362 82902 45175 83239 39487 91071 58898 31222 URIDINE-4TMS 17740636 19576972 19621070 19322296 19053413 19143775 17269913 17646998 12821122 15901393 11501583 19471574 18146254 18496223 17679844 19791755 21858180 20253136 17347188 16781963 20553819 21195956 19660925 22127355 19939584 31105913 20119989 18347128 20388340 23201927 19236994 22077531 18408694 25994560 20891251 20579699 21228766 18403757 20659634 19103034 20824762 21639209 20987531 19659178 17874622 22272469 20887964 17118604 21224254 21160027 19268392 19168930 20391140 21796396 24872568 VALINE,N,O-TMS 292961 285057 323496 446059 175607 294648 215590 331310 124802 184202 164993 260244 221161 255058 214633 397773 484677 334241 333536 279186 706481 212862 252169 246464 239771 471037 167517 108193 240530 128712 300493 344108 145023 542058 307549 167892 309435 114857 288696 200127 155282 369557 289096 346700 105657 248506 253177 145755 474810 334539 200823 203439 383577 175778 580553 XYLITOL 5TMS 66481 70172 96676 103228 96599 29070 102317 119237 80504 66899 109076 130370 99397 129576 46821 103920 104555 88117 93672 146019 111419 184596 156045 214834 92232 88012 117110 100516 59572 141056 147449 118161 67898 152598 162969 81956 42568 99103 47473 121317 89516 55482 96880 51255 119183 112666 75883 48620 83143 188714 85368 144202 139439 143615 201338 XYLOSE MEOX 4TMS 95353 143883 170541 105486 139842 136313 98023 193811 133695 75013 60005 68502 78741 67097 66618 84389 92991 73942 45694 118097 112900 175319 109339 178121 106320 99006 147267 75651 82514 52558 183433 80917 119893 72964 105666 308345 55239 106026 112274 86125 196758 88997 88498 92227 68357 102514 95117 151300 66992 115240 93973 85538 61499 162439 179739 XYLULOSE MEOX 4TMS 43428 46672 42061 49194 67342 31395 93149 61974 53011 45680 40691 41724 51715 52916 56760 79697 81392 79204 43387 52536 146099 86799 78049 110541 100884 135487 116236 88111 107862 71996 108901 114649 106001 89799 140948 139575 72396 75612 79445 67775 117833 112877 151768 91910 72795 124937 83010 81985 91432 137301 130275 83673 100651 122804 130081 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID retention index quantified m/z ACONITIC ACID 3TMS C00417 1750 376 ADIPIC ACID TMS C00322 1507 111 ALLOTHREONINE,N,O,O-TMS C05519 1382 292 ARABINOSE MEOX 4TMS C00216 1651 103 ASCORBIC ACID 4TMS C00072 1948 332 ASPARAGINE,N,N,O-TMS C00152 1669 116 CITRIC ACID 4TMS C00158 1819 466 DEHYDROASCORBIC ACID DIMER TMS C01041 1847 318 FRUCTOSE MEOX 5TMS C00085 1881 335 FUMARIC ACID TMS C00122 1352 248 GALACTOSE MEOX 5TMS C00124 1918 319 GALACTURONIC ACID MEOX 5TMS C00333 1948 333 GLUCONIC ACID 6TMS C00257 1996 333 GLUCOSE MEOX 5TMS C00031 1918 172 GLUCOSE-6-PHOSPHATE MEOX-6TMS C00668 2321 387 GLUCURONIC ACID-E-LACTONE MEOX 3TMS C00191 1917 163 GLUTAMIC ACID,N,O,O-TMS C00025 1619 348 GLUTAMINE,N,N,O-TMS C00064 1775 156 GLYCERIC ACID 3TMS C00258 1330 307 GLYCINE,N,N,O-TMS C00037 1305 276 HEXADECANOIC ACID-TMS C00249 2055 145 ISOCITRIC ACID 4TMS C00311 1820 466 LEUCINE,N,O-TMS C00123 1292 159 LYXOSE MEOX 4TMS C00476 1651 307 MALEIC ACID TMS C01384 1304 246 MALIC ACID 3TMS C00149 1490 223 MALTOTRIOSE MEOX TMS C01835 2079 363 MANNITOL 6TMS C00392 1918 319 MANNOSE MEOX 5TMS C00096 1898 189 OCTADECADIENOIC ACID, 9,-(Z,Z)-TMS C01595 2229 82 OCTADECANOIC ACID-TMS C00869 2256 145 OCTADECATRIENOIC ACID, 9,,5-(Z,Z,Z)-TMS C06427 2228 108 PHENYLALANINE,N,O-TMS C00079 1626 294 PHOSPHATE C00009 1274 301 PROLINE,N,O-TMS C00148 1296 216 RAFFINOSE TMS C00492 2465 259 RHAMNOSE MEOX 4TMS C00492 1720 160 RIBITOL 5TMS C00474 1692 157 RIBOSE MEOX 4TMS C00121 1651 307 SACCHARIC ACID 6TMS C00818 2011 333 SALICIN-5TMS C01451 2495 231 scyllo-INOSITOL 6TMS C06153 2092 306 SERINE,N,O,O-TMS C00065 1359 308 SORBITOL 6TMS C00794 1919 320 SORBITOL-6-PHOSPHATE-7TMS C01096 2308 315 SORBOSE MEOX 5TMS C00247 1871 309 SUCCINIC ACID TMS C00042 1315 249 SUCROSE 8TMS C00089 2594 131 THREONINE,N,O,O-TMS C00188 1382 293 TRYPTOPHAN,N,N,O-TMS C00078 2220 202 SINAPIC ACID TMS C00482 2252 369 UREA-TMS C00086 1262 171 URIDINE-4TMS C00299 2464 135 VALINE,N,O-TMS C00183 1220 218 XYLITOL 5TMS C00379 1692 157 XYLOSE MEOX 4TMS C00181 1651 103 XYLULOSE MEOX 4TMS C00310 1672 263 METABOLITES_END #END #END