#METABOLOMICS WORKBENCH S_Mayumi_20210905_180657 DATATRACK_ID:2822 STUDY_ID:ST001980 ANALYSIS_ID:AN003230 PROJECT_ID:PR001256 VERSION 1 CREATED_ON September 8, 2021, 3:37 am #PROJECT PR:PROJECT_TITLE Metabolomic profiles in S. mutans, S. gordonii, and S. oralis cells treated with PR:PROJECT_TITLE D-tagatose PR:PROJECT_SUMMARY Metabolomics data for Streptococcus mutans, Streptococcus gordonii, and PR:PROJECT_SUMMARY Streptococcus oralis in the presence or absence of D-tagatose. PR:INSTITUTE Osaka University PR:LAST_NAME Mayumi PR:FIRST_NAME Shota PR:ADDRESS 1-8, Yamadaoka PR:EMAIL mayumi@dent.osaka-u.ac.jp PR:PHONE +81-6-6879-2922 #STUDY ST:STUDY_TITLE Metabolomic profiles in S. mutans, S. gordonii, and S. oralis cells treated with ST:STUDY_TITLE D-tagatose ST:STUDY_SUMMARY Recent studies have shown phenotypic and metabolic heterogeneity in related ST:STUDY_SUMMARY species including Streptococcus oralis, a typical oral commensal bacterium, ST:STUDY_SUMMARY Streptococcus mutans, a cariogenic bacterium, and Streptococcus gordonii, which ST:STUDY_SUMMARY functions as an accessory pathogen in periodontopathic biofilm. In this study, ST:STUDY_SUMMARY metabolites characteristically contained in the saliva of individuals with good ST:STUDY_SUMMARY oral hygiene were determined, after which the effects of an identified prebiotic ST:STUDY_SUMMARY candidate, D-tagatose, on phenotype, gene expression, and metabolic profiles of ST:STUDY_SUMMARY those three key bacterial species were investigated. Examinations of the saliva ST:STUDY_SUMMARY metabolome of 18 systemically healthy volunteers identified salivary D-tagatose ST:STUDY_SUMMARY as associated with lower dental biofilm abundance in the oral cavity ST:STUDY_SUMMARY (Spearman’s correlation coefficient; r = -0.603, p = 0.008), then the effects ST:STUDY_SUMMARY of D-tagatose on oral streptococci were analyzed in vitro. In chemically defined ST:STUDY_SUMMARY medium (CDM) containing D-tagatose as the sole carbohydrate source, S. mutans ST:STUDY_SUMMARY and S. gordonii each showed negligible biofilm formation, whereas significant ST:STUDY_SUMMARY biofilms were formed in cultures of S. oralis. Furthermore, even in the presence ST:STUDY_SUMMARY of glucose, S. mutans and S. gordonii showed growth suppression and decreases in ST:STUDY_SUMMARY the final viable cell count in a D-tagatose concentration-dependent manner. In ST:STUDY_SUMMARY contrast, no inhibitory effects of D-tagatose on the growth of S. oralis were ST:STUDY_SUMMARY observed. To investigate species-specific inhibition by D-tagatose, the ST:STUDY_SUMMARY metabolomic profiles of D-tagatose-treated S. mutans, S. gordonii, and S. oralis ST:STUDY_SUMMARY cells were examined. The intracellular amounts of pyruvate-derived amino acids ST:STUDY_SUMMARY in S. mutans and S. gordonii, but not in S. oralis, such as branched-chain amino ST:STUDY_SUMMARY acids and alanine, tended to decrease in the presence of D-tagatose. This ST:STUDY_SUMMARY phenomenon indicates that D-tagatose inhibits growth of those bacteria by ST:STUDY_SUMMARY affecting glycolysis and its downstream metabolism. In conclusion, the present ST:STUDY_SUMMARY study provides evidence that D-tagatose is abundant in saliva of individuals ST:STUDY_SUMMARY with good oral health. Additionally, experimental results demonstrated that ST:STUDY_SUMMARY D-tagatose selectively inhibits growth of the oral pathogens S. mutans and S. ST:STUDY_SUMMARY gordonii. In contrast, the oral commensal S. oralis seemed to be negligibly ST:STUDY_SUMMARY affected, thus highlighting the potential of administration of D-tagatose as an ST:STUDY_SUMMARY oral prebiotic for its ability to manipulate the metabolism of those targeted ST:STUDY_SUMMARY oral streptococci. ST:INSTITUTE Osaka University ST:LAST_NAME Mayumi ST:FIRST_NAME Shota ST:ADDRESS 1-8, Yamadaoka ST:EMAIL mayumi@dent.osaka-u.ac.jp ST:PHONE +81-6-6879-2922 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Streptococcus gordonii DL1 Challis / Streptococcus mutans UA159 / Streptococcus SU:SUBJECT_SPECIES oralis ATCC9811 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - So_control_1 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - So_control_2 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - So_control_3 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - So_control_4 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - So_tagatose_1 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - So_tagatose_2 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - So_tagatose_3 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - So_tagatose_4 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sm_control_1 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sm_control_2 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sm_control_3 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sm_control_4 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sm_tagatose_1 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sm_tagatose_2 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sm_tagatose_3 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sm_tagatose_4 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sg_contorol_1 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sg_contorol_2 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sg_contorol_3 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sg_contorol_4 Hours:3 | D-tagatose (%):- SUBJECT_SAMPLE_FACTORS - Sg_tagatose_1 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sg_tagatose_2 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sg_tagatose_3 Hours:3 | D-tagatose (%):5 SUBJECT_SAMPLE_FACTORS - Sg_tagatose_4 Hours:3 | D-tagatose (%):5 #COLLECTION CO:COLLECTION_SUMMARY Cells were collected and washed with Milli-Q water by centrifugation and then CO:COLLECTION_SUMMARY flash-frozen in liquid N2. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY S. mutans, S. gordonii, and S. oralis cells were incubated aerobically at 37℃ TR:TREATMENT_SUMMARY in chemically defined medium containing 0.2% D-glucose without or with 5% TR:TREATMENT_SUMMARY D-tagatose. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Ribitol was added as an internal standard for normalization, then acetonitrile SP:SAMPLEPREP_SUMMARY was added to remove protein. After thoroughly mixing the samples, centrifugation SP:SAMPLEPREP_SUMMARY was performed. The upper 1.6 ml was evaporated in a centrifugal concentrator and SP:SAMPLEPREP_SUMMARY freeze-dried overnight. Methoxyamine hydrochloride in pyridine and SP:SAMPLEPREP_SUMMARY N-methyl-N-trimethylsilyltrifluoroacetamide were added to the samples as SP:SAMPLEPREP_SUMMARY derivatizing agents, then they were thoroughly mixed and centrifuged, after SP:SAMPLEPREP_SUMMARY which the upper 50 μl of each sample was transferred to a vial. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Shimadzu GC-MS/MS-TQ8040 CH:COLUMN_NAME GL Sciences InertCap 5MS/NP capillary column (0.25 mm × 30 m, 0.25 μm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Shimadzu GC-MS/MS-TQ8040 MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The selected mass range was set to 85-500 m/z with electron impact ionization. MS:MS_COMMENTS Obtained GC/MS data were analyzed with an ABF converter MS:MS_COMMENTS (https://www.reifycs.com/AbfConverter/index.html) and the MS-DIAL software MS:MS_COMMENTS package, ver. 4.60 MS:MS_COMMENTS (http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/index.html). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples So_control_1 So_control_2 So_control_3 So_control_4 So_tagatose_1 So_tagatose_2 So_tagatose_3 So_tagatose_4 Sm_control_1 Sm_control_2 Sm_control_3 Sm_control_4 Sm_tagatose_1 Sm_tagatose_2 Sm_tagatose_3 Sm_tagatose_4 Sg_contorol_1 Sg_contorol_2 Sg_contorol_3 Sg_contorol_4 Sg_tagatose_1 Sg_tagatose_2 Sg_tagatose_3 Sg_tagatose_4 Factors Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):- Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 Hours:3 | D-tagatose (%):5 1,6-Anhydroglucose 324.9047759 202.4163732 590.6940631 466.7317189 389.9228499 498.3733484 393.573945 325.0359617 460.9172422 263.4637744 501.8001361 521.6458519 369.2868923 303.2265742 268.0493597 438.6424057 569.2978231 544.1097837 417.3394399 611.2513071 492.1764242 506.6982997 732.836574 591.8705821 1-Hexadecanol 160.3390019 101.4542254 161.0977394 323.4887801 178.0311589 107.8123443 302.0354982 298.1740473 200.6014253 267.9896116 125.6846642 273.2804044 251.9057436 353.5721814 284.7173164 443.7253068 197.6025856 263.3222473 211.6733989 418.6245207 155.3938892 192.4337475 147.5392995 151.934463 2-Aminobutyric acid 553.9197427 414.9976526 535.9924073 746.0485618 470.424419 527.1041903 359.3516887 593.7338078 1726.403669 2085.156459 2017.428539 2043.584597 1339.385487 1334.218006 1387.403954 1085.771335 505.8954656 551.7466903 595.1765148 379.9417625 190.4835206 180.5738278 217.6635632 204.223452 2-Deoxyadenosine 1528.149121 1419.359448 2285.713367 2262.179432 2452.542405 2146.326916 1976.503025 1768.291158 73.02772323 85.10534762 60.71689258 43.96292001 98.34077872 101.0831123 64.99794188 88.14516906 356.9328876 564.5736196 618.3788573 538.8902928 415.171299 376.270421 325.2262123 308.5244577 2-Deoxyguanosine 11807.54646 8734.375 12411.63349 14201.06567 11185.81222 10844.88109 9909.35322 10159.71344 82.90248122 114.5384496 111.9872249 117.5904401 64.65737487 88.63967088 73.19214396 119.3808633 4187.40296 3700.897643 3759.945942 3852.413733 2688.622117 2536.082496 2709.561509 2681.506241 2-Deoxyribose 5-phosphate 580.7098714 277.4084507 305.0673473 329.0086207 546.7199059 305.0536051 199.6444436 410.7286489 44.60782402 359.1361327 155.0209846 131.7355337 248.4793131 146.0891303 316.0149873 348.0585551 350.6266041 235.4129803 265.552519 72.07188916 292.0723438 363.1362511 253.3365001 317.3989175 2-Hydroxypyridine (also found in blank) 9047.53006 5824.137324 7661.929478 8068.285392 7276.845625 7126.615704 6339.323734 6475.32761 7568.787675 7198.627553 7142.299512 6586.580434 6087.638032 5913.421393 5548.657824 9629.121673 7369.298774 7699.352599 6830.263533 6679.811491 5309.227282 5348.065597 5224.350286 5154.225068 3-Hydroxy butyrate 2350.498192 2980.08216 2758.49348 3923.54228 2248.288874 1777.063609 718.5660948 2354.7108 64.94102462 135.6392506 36.03618421 79.35582813 177.5058619 119.3270264 287.5668449 153.2854916 2924.018505 3849.444624 1766.991516 1847.824445 1953.232998 599.7592142 1115.705238 888.0126833 3-Phenyllactic acid 1595.549273 1218.88659 1731.61419 2466.214694 4549.108944 3809.514911 3936.001762 3944.73377 163.7528664 99.94390563 32.55151146 101.1330657 73.72997634 88.33996328 99.95628694 89.20995947 246.0250642 419.6209235 472.3100833 364.8231091 350.5310467 391.1337953 362.7130703 311.6595306 3-Phosphoglyceric acid 236385.0584 174056.4847 248823.3528 265745.3214 27372.67429 26046.47037 34198.05468 30481.68022 67009.28227 86386.57958 78300.44805 74710.00595 51631.16664 62382.10594 64949.72558 47485.55962 20750.37232 19324.41072 17758.135 20505.7947 4731.509955 3176.897463 3381.34144 3763.45478 4-Aminobutyric acid 86.75088287 329.9203345 388.0428535 666.207763 353.7392588 382.0475651 286.4053764 278.979515 945.5074354 1043.079771 983.5133564 17.93395778 5.514020149 954.0485176 991.9080706 984.409489 445.0969612 62659.49306 5.812823786 392.4950622 69.99067613 82.03756425 32.94844512 34.78599992 4-Hydroxybenzoic acid 467.1453796 565.4006749 1011.126458 1515.985098 659.6792573 1046.165157 1129.431722 945.4609128 936.3428399 512.36455 1314.219175 1710.822183 270.4850853 437.2295322 274.1533563 302.5989853 1786.914985 1530.814498 1877.118402 1666.065412 362.2057954 390.3442176 920.2166065 550.8538999 5-Methylthioadenosine 905.885605 699.8111796 1022.027497 898.41297 974.7158709 893.3607022 879.0865053 696.2757945 1001.862084 938.0088963 916.0574524 1063.601546 778.7849563 986.0949612 809.3183577 767.7039934 252.8354827 289.9536648 239.3164652 339.3348437 258.1358171 172.7766956 425.8395085 378.4471059 Aconitate 100.8172665 18394.60094 24248.60587 22284.0279 22782.91489 51.32680257 21444.99119 20113.55249 14635.73949 16877.76073 17765.83768 18436.50015 20373.18945 19244.40704 20039.33296 33228.66536 19212.07896 19177.31676 17502.57527 17732.94992 23436.70412 24721.27531 39.21335529 26282.8089 Adenine 8925.056756 7117.3973 9556.627488 12430.84171 14211.4567 15390.35108 15169.60826 15316.38989 3323.371826 4132.232091 4109.366493 4256.242938 9717.4853 7674.420305 7429.848016 8195.774169 5124.088216 7001.370681 6895.977175 6866.665214 7914.480583 5505.392187 6220.075158 6119.836814 Adenosine 33157.13024 26628.25704 40820.02831 48439.72015 31219.73773 35635.10759 41988.91399 27839.6031 479.1834073 492.8586309 510.9861332 493.2734166 685.3594221 449.6333129 490.0330706 694.625457 17836.02142 27851.34001 32466.97199 26662.67282 22793.86951 18039.96379 17105.34338 22605.5863 a-Ketoglutaric acid 7140.334651 4585.215669 6304.697152 7401.984058 9700.19054 9344.203473 9123.062342 8086.161319 847.9746523 710.5878296 590.2084279 547.3327386 625.338269 745.4928261 731.7990079 528.3655018 253.3955449 261.011947 204.8017118 237.3990647 1073.772915 1028.990656 1056.472228 913.9285859 Alanine_2TMS 24399.20541 15840.59566 23763.83408 25215.45226 33805.7984 30918.5353 31540.3232 38511.03329 393067.6809 475078.6166 436033.4902 371556.6459 242568.1199 238084.1153 279600.1618 220190.2899 138251.117 126307.3781 128836.5193 106733.3275 69215.76976 63389.50282 102690.3329 52192.04669 Alanine_3TMS 1600.91104 2323.861502 2917.551047 1599.998917 2339.977957 7036.283503 3068.216282 2487.360672 29298.10373 11464.30793 11092.19034 12390.86381 8118.906855 29.33234734 8297.634042 7570.356829 9517.416585 11213.59703 8639.51648 6632.488091 6013.644786 4725.666479 6352.306458 4137.157168 Alanylalanine_1 34907.0882 24667.40023 34440.26682 35006.38971 31842.11313 31915.70404 28276.36517 28456.46935 31086.10817 38413.69069 38852.24308 31051.08534 22346.62269 21130.81395 22605.89643 17047.81056 22585.11043 20222.73168 24330.40018 22050.4386 6095.069978 5427.287674 7154.991872 4595.930444 Alanylalanine_3 4633.969562 3864.668427 5293.792896 5565.716514 4127.473287 5250.322763 4087.998775 4782.717653 3119.954138 4023.61031 4014.614054 4457.01011 2874.248889 2709.587923 2680.407402 2965.034152 6059.534523 6182.210203 5510.538329 5091.8453 2473.339247 2079.850575 2358.316972 2316.853819 Arabinose-5-phosphate_2 6829.235685 4079.298709 5797.805851 5998.841189 3494.365987 3646.004153 3478.15731 4234.933725 18666.53851 20147.40783 19097.49319 17767.90068 7129.777356 8183.610431 7483.51745 6267.043619 2784.224785 2783.303197 2082.862077 2504.876844 1139.186872 1088.411896 1315.453797 1122.196752 Asparagine_3TMS 11001.49037 8437.775822 13970.07335 16174.17259 6445.847344 7493.172895 7119.301907 6946.004669 2934.532522 4589.63697 4129.172811 3613.076123 2054.431378 2505.04726 2385.849986 1623.378964 584.279128 582.729577 761.5436594 577.4939003 286.2190026 158.3549354 360.2231511 231.5312841 Asparagine_4TMS 473.2050366 331.5105634 478.3686513 609.8743719 153.4115856 283.6274066 249.244658 310.1722775 92.56881376 117.5612815 124.0915098 138.411344 168.3693711 61.35126819 104.7132001 176.3966216 42.36035679 62.65450436 59.17258052 32.83442256 59.34202641 50.69821648 58.74207782 34.49735428 Aspartic acid_3TMS 104699.9916 73275.29343 128699.5539 151194.0522 50009.48965 46042.99736 48593.74282 42421.9762 281659.1374 268389.9438 266797.8675 224652.3937 167668.4533 172589.7593 185329.651 123643.9929 16852.46681 14697.08105 16684.18049 13270.93209 9336.93081 6817.208799 10123.9555 5524.411278 b-Lactose_1_major 52.48316236 63.11898474 125.194535 77.64743979 290.820257 138.6798981 139.5331814 112.7378747 119.1965205 146.1539111 221.7619952 147.3875112 194.809085 236.5721474 172.0506438 177.8357849 46.66375677 182.7784953 234.4300623 48.19534972 130.6250148 104.915444 110.9740326 120.0615987 b-Lactose_2_minor 390.9215505 376.775088 376.4222289 579.7823168 328.5201375 620.4905625 567.6564295 575.0224055 3556.356846 2797.463437 3510.923321 3066.406482 2055.472895 1171.23538 1142.829475 1864.238869 1848.212871 1412.818373 1763.693971 1760.693331 3654.951705 8068.029802 2154.0714 2153.784788 Caffeine 30.35836206 21.94655223 33.47979581 37.49233235 21.88881417 10.38046621 33.83233132 40.43641738 38.58555206 33.58591518 12.26137279 16.13080583 28.39140255 26.79334965 9.412719885 22.49806706 24.36062613 35.22873749 39.82596291 23.26712269 22.06270451 28.72306508 10.59052505 13.19481763 Citramalic acid 89.99817119 109.0724032 80.59799674 99.37114452 93.6341067 49.34367686 61.38674657 40.36577421 1414.548176 1690.546304 1368.407299 1503.608385 561.974222 546.6865565 622.1309457 488.9184593 147.7230901 292.2466903 244.6410391 112.6522162 50.61007294 70.37662067 86.96235776 37.44209718 Citric acid 34.41490793 53.58899648 94.45377917 60.59679865 65.08172682 55.00364288 62.11298537 67.51741603 28.47198155 36.58457792 38.16756466 23.73575676 35.71784024 17.72837617 22.17413102 49.78499561 84.73823632 82.59631902 116.9473985 75.17263565 736.9923122 326.6308714 461.1854245 713.5579836 Citrulline 40.25449844 315.3926056 1497.592227 1226.966514 7547.351117 7251.523216 7197.878533 6730.919566 652.6578055 2157.938374 2113.233042 2705.220042 1390.594256 1234.495784 1163.930129 1540.560043 6556.085427 6068.944139 7289.075756 6225.178634 2278.913858 1902.222014 1784.992716 1737.323181 Cysteine sulfinic acid 237.7755823 193.8276115 162.3197495 142.0683374 151.3987521 115.8494149 171.3936394 142.3139215 2071.00114 2672.715756 2375.089326 2026.752899 471.6133658 408.7979396 610.5708204 286.4149874 494.2449064 499.3479173 311.371124 203.6798536 48.08584664 59.36904539 123.2125108 102.0042816 Cysteine_3TMS 3965.065585 2503.997946 4288.814774 5174.573298 2896.448853 2499.90185 2539.069082 2518.626676 122656.7207 127963.0636 124513.5407 103573.2828 52284.56188 51316.14647 60509.63974 43436.47082 20368.59533 20811.41427 17651.16 14063.01847 1490.612655 1070.777299 1671.931514 894.2931292 Cytidine_2 1396.273859 973.9479167 1604.971045 1921.571435 1865.411716 2179.867875 2217.452324 1950.86986 339.2787016 178.5069185 242.2233723 95.60716622 149.4288864 158.4411125 338.3674008 123.9542272 372.4176938 275.3061027 279.5049178 361.1426746 490.5091662 189.6353666 507.7784111 348.3485479 Cytosine 391.0012192 266.9904636 328.1147049 451.7293363 230.4061122 285.9760287 273.7068239 268.2915349 140.8484491 90.71005476 74.75260889 113.6630092 96.74349276 125.501513 99.68549465 140.8203667 84.08731265 114.8836778 75.80503041 135.0155832 140.9099152 102.9425818 125.8037663 142.8139516 Decanoic acid(10_0) 62.68155638 37.00159918 160.7359514 132.6914096 26.64858402 48.03159683 91.71626331 85.154579 38.31234295 85.25927281 162.5557225 72.62026464 218.228345 145.1111451 227.094181 160.1183573 55.09845052 50.57563771 26.70906224 60.77464564 12.97042775 46.73186822 68.28519856 36.46817062 Dihydroxy acetone phosphate-1 3280.400235 1709.919308 2218.469029 2590.796656 1721.536091 1350.564364 1917.461898 1881.420206 15311.03849 21507.28453 21368.56284 18039.47368 7112.980424 8656.169251 8402.793414 5640.710824 4761.315314 3867.993219 3227.201742 2922.785233 3591.415336 3745.372625 4390.987396 2485.44654 Dihydroxy acetone phosphate-2 2116.213319 1226.657864 1360.250729 1944.158941 1120.971382 1002.876368 1093.547522 1716.561606 11979.84127 14886.93853 16257.03267 13835.54564 5072.432956 5922.431321 5800.576977 3646.14687 2964.650337 2532.269939 2263.875666 2527.02742 2382.428543 3027.851658 2948.761796 1501.636305 Dihydroxyacetone 1317.324056 942.8394953 1383.112775 1349.326157 894.9398491 926.9411099 822.0002681 992.8552869 6146.799951 6967.738348 7706.889462 7074.686292 2351.970099 2513.662791 2412.457782 1941.058017 2039.427739 2239.352599 2042.789999 1842.250494 1815.335305 2030.385424 2313.64452 1868.139314 Elaidic acid(18_1n-9) 1576.251366 1298.495599 2339.001373 2107.595521 1736.090002 2270.936202 1946.120855 1766.270523 758.71284 947.364902 518.5655343 887.0358311 2170.29435 2294.871141 2191.762243 2072.556472 1716.389936 1710.13723 1525.434342 1569.706344 1447.206387 1246.165741 1513.499694 1308.689462 Erythrose_1 68.22248381 20.58276115 56.77584506 75.6441258 65.62080625 41.14777274 46.90173853 39.80923332 624.9404754 715.1153559 779.3123299 594.5457924 290.9673025 323.497042 271.5386645 300.9086529 363.6099053 278.3509848 181.4648247 162.0492041 42.23696038 90.13061123 36.61658961 37.44015834 Erythrose_2 959.7595224 468.6927817 977.9371139 817.3932161 911.3765598 723.2787844 778.3076128 742.4678039 6402.817636 7863.608339 7503.788566 7151.002081 3304.694895 3636.949204 3358.630031 2744.245954 2402.168953 2332.864062 2362.701404 2082.742245 796.4799921 788.4293771 1079.801338 988.709052 Fructose 6-phosphate_2 8037.183637 5870.862676 7897.724348 6629.804193 7022.971307 8503.674972 6293.80026 9119.012653 27141.1839 29563.06921 30461.77405 30895.83705 11695.41266 11569.85414 10691.90121 10694.78502 20922.73203 15898.11915 11931.9964 12116.77123 13899.47763 9291.887786 16073.46043 10049.75966 Fructose 6-phosphate_3 10109.50559 6822.121479 10444.31409 12208.46474 5450.351192 7559.726312 7528.061576 13290.77986 74565.46336 83014.92096 85125.45372 78523.0003 14654.21088 13617.80566 9304.30622 26919.76306 58359.628 39979.51243 29544.92079 32125.59545 494031.5395 9556.209028 16150.78852 382090.3179 Fructose_1 1925.258135 1739.778462 3114.86359 2897.619563 1533826.683 1504996.791 1477020.947 1479691.783 4992.828209 6789.705944 7073.115642 6727.637526 1284705.83 1217194.852 1268360.892 1792691.381 2238.166609 2254.602841 1555.387041 1609.871326 996341.4153 821747.9345 850043.4902 813304.7219 Fructose_2 760.0519213 762.6674002 1592.503861 1419.789248 4569.793768 7546.825217 4407.850195 4516.440729 518.4041633 737.2757985 689.1647289 808.6503122 6735.942206 6746.125731 5466.925837 9471.666242 868.672328 785.8077171 426.7105639 519.5468804 16082.3221 20004.43695 1778.713661 2238.930404 Fumaric acid 6777.114689 5684.181338 7127.522306 7069.751776 4480.307106 4051.98188 3679.645018 3211.600015 692.6600025 763.7674019 913.6788226 622.2992864 1294.8055 1097.631409 895.7782156 668.6344699 1147.46665 976.5364869 788.840003 978.7478215 3008.253499 2213.108988 2355.145988 3010.962556 Galactosamine_1_major 51.15351467 10.21682365 41.77035432 67.02677179 11013.35837 8732.929407 6765.618059 11760.34606 233.5902893 55.19740713 76.57483553 67.53361582 9808.604618 5164.842581 4067.068323 4706.779469 11.89288634 86.93316112 108.4291463 106.7080719 2371.687364 730.4678363 1340.193806 1330.755948 Galactosamine_2_minor 382.0570924 274.9066901 417.1083562 353.2440218 543.8784279 328.5781427 489.5619208 434.2523347 2986.576407 2744.978252 2900.928709 2996.86292 3204.728955 2654.504964 2614.494793 2135.052008 518.5847143 232.4906361 944.8793453 920.3155862 274.9008476 493.1356267 407.2043828 291.4426223 Galactose_1 38.22612041 10.68665346 2.948149022 0.628834907 3694.53411 3443.523971 3310.886881 3145.091505 30.19823692 1858.271984 14.62797754 15.65953018 3112.801162 2645.571535 2910.995989 2925.227447 15.59855984 1.030014853 3.661417524 4.341071221 1041.847033 675.3355809 686.7143792 740.5388375 Galactose_2+Glucose_2 557.6721601 959.6534624 1030.946508 1032.02153 931.3412538 1436.999622 1056.838095 964.3525004 2734.164527 2380.788559 2126.315789 2542.894737 644.6531263 592.5673195 444.6502955 1585.394666 6209.249343 6391.235066 5070.817629 5129.441153 4981.953479 5037.083515 6628.040619 6220.345761 Gluconic acid 3617.138233 2338.312793 3213.671071 3120.351759 2152.538668 2109.899962 1730.004021 1620.766117 44.49238607 76.14460664 67.08755388 35.44493012 50.18544744 39.91702366 50.56703842 63.01709038 407.1771919 433.4941879 413.8137998 434.9456837 226.6193574 341.6105804 331.5705027 256.1416973 Glucono-1,5-lactone_1 441.8849323 243.1357101 275.3448868 265.8733322 2346.359187 20494.29974 6040.664012 4124.107546 70.38120477 28.51984066 30.31978789 66.29424621 8048.517496 11573.94091 3056.501548 16866.71485 114.7291581 250.9213755 243.2443877 186.3471593 50377.21269 64438.55487 4422.986467 8128.840328 Glucose_1 3019.84781 2326.071009 4615.721517 4771.005892 6990.433759 8201.353341 8177.73991 8057.74213 15786.4391 13156.66024 13591.74796 16233.33333 6901.154453 6440.420577 5869.497608 11719.54482 38729.83935 38369.38973 29350.08634 32155.65819 31737.17721 30407.60858 45078.32457 41401.60359 Glutamic acid_3TMS 352408.5597 247052.23 362871.4825 382300.7278 242018.2321 258382.786 233658.7654 200706.8083 719581.8858 795975.2819 765928.4256 725970.562 699566.1839 706264.2799 789070.8556 566042.5701 448599.4487 486810.7846 534314.438 487240.4729 39198.0682 33921.02141 38026.70636 26568.68764 Glutamine_3TMS 91040.88539 71702.42077 120578.436 127518.541 46173.33557 45215.77954 48299.68599 47151.96189 381857.1409 649222.8431 607201.3952 544294.0827 441517.4602 432504.42 497684.3513 364963.0133 18418.21667 15657.45883 15455.4396 17880.72209 814.0386359 609.6732638 999.6237887 586.2566143 Glyceraldehyde_1_minor 256.7159253 141.899017 298.9992279 216.2808655 151.6460995 186.0300491 159.5318986 95.36076593 2015.720818 2381.086978 2173.83167 1927.777282 724.2472752 681.9930641 764.5558331 552.7781084 91.15055927 129.5398934 139.40464 95.20596607 72.35752021 91.59819775 55.08695928 128.4589207 Glyceraldehyde_2_major 749.8108131 553.5454812 875.6526682 1073.517371 440.1410371 503.716308 425.6305047 487.2588116 11426.52176 12848.42274 13238.25006 13694.36664 3679.594507 3631.867945 4053.803124 2706.935918 457.8880826 563.1256054 379.3155642 448.5858894 3736.156121 194.2150424 3696.159774 2493.557378 Glyceric acid 5904.231481 3370.864143 7083.911719 6773.979813 2819.07644 3411.064553 3305.405147 3011.157554 1315.032474 1488.074492 1630.24189 1268.530776 1135.138391 1318.980008 1499.480721 1020.896182 793.6263823 1069.225864 1099.874465 956.9245963 656.298837 394.823833 553.7152448 672.7911298 Glycerol-2-phosphate+glycerol 3-phosphate 19.64488354 313.1706279 323.485115 354.2185063 267.7910409 274.1642129 220.3858084 243.2905935 156.9339668 114.2215763 179.3494782 108.8159679 87.32968235 96.10298518 102.9980474 42243.7151 788.6518901 837.4225057 39149.26045 274.9644185 285.8604376 177.9237269 332.1099077 235.2712364 Glycine_3TMS 70937.44219 47398.43016 70650.97375 78307.29076 44632.35074 49614.93016 45787.41288 53131.36391 128495.0499 153378.8939 158014.6892 150222.4205 131428.51 128822.4874 143850.0035 107902.8711 22246.11046 20642.39587 22693.28028 20993.49367 14961.37985 11550.34859 12039.32062 12947.22705 Glycolic acid 4470.221979 2917.655516 4540.50918 4424.218073 2864.501607 3867.612307 3269.989278 3092.830246 778.6042265 832.4129728 644.7385436 647.9968778 793.2116736 730.4623963 830.0949901 768.5066463 2434.58126 2959.121731 1883.438697 4348.723423 1746.670215 1519.023537 1539.597821 1754.030173 Guanine 6756.487009 6886.088615 8380.615134 7262.74909 5260.507734 6682.119668 4283.24079 6639.672767 42.67476348 48.48754944 62.81451338 73.29393399 85.6420479 60.10171019 85.05298339 69.7548111 2140.104249 2097.32483 2127.381936 1983.983967 738.717327 663.6425881 741.6051259 638.577776 Guanosine 12287.07013 9088.607688 13798.6745 15674.08161 11817.21774 11321.57229 11311.2545 11524.77406 77.21029289 96.68675835 53.66348117 93.04808207 98.44539653 125.9263906 168.9375176 120.3331633 4238.204633 4379.134646 4377.388693 4513.383002 3125.162626 2836.94408 2923.235586 2947.006907 Histidine_3TMS 1012.840747 718.0930164 1155.291266 1176.382559 1268.954644 1195.608154 1168.714291 1299.931466 8882.728933 13401.87497 14637.34971 13424.53167 6007.222501 5256.140351 5684.048691 4604.682142 2146.937482 1994.350985 2388.488625 2391.565005 638.0555884 756.3678175 790.7133658 747.3449933 Homocysteine 1026.994451 576.5889085 644.3436857 682.5701785 782.1342375 607.015855 631.1267902 385.2854346 1978.799072 2143.916893 1827.698219 1679.976212 1357.558619 1200.835713 1337.547143 881.4247655 662.2581514 556.6470778 513.8226594 493.3541013 133.1397595 151.2079873 105.6610932 124.4475906 Homoserine 714.212562 585.9460094 983.0164722 1255.604964 901.472764 781.7289543 900.8428429 735.6763067 3126.991363 2914.229811 2724.828437 2645.127862 2098.266528 1800.0459 2368.943498 1710.355695 1315.503185 1294.306264 1273.846535 1245.558702 668.4551547 652.2499011 823.472882 312.8246557 Hypoxanthine 39926.32221 23922.4912 42717.89207 40843.83123 26598.61391 25471.91393 23687.86858 32986.14249 59.46204018 80.61311074 48.92279662 56.53980077 217.6297863 130.1515368 178.528884 198.2556472 53214.97829 53125.02422 52943.34409 59330.23992 9625.231618 9247.339285 15573.82144 9076.414751 Icosanoic acid(20_0) 320.9209199 163.469777 211.8759437 381.0162883 496.3104311 397.8563609 319.0034081 315.9493147 835.1577025 750.5957123 847.6590858 829.2891763 2054.918973 1985.358017 2088.126231 1843.912366 199.6202351 167.5721666 214.8258878 197.6645463 423.2347723 407.7906807 632.3577596 491.4848326 Inosine 34417.85084 25854.92958 32550.96088 38499.0253 56844.74707 52543.63911 42945.16351 51157.3844 253.3718264 256.8385862 157.3712568 180.8672316 1016.640793 638.2032844 652.3930481 713.755633 66847.30188 58037.0197 64418.1395 64106.68642 38596.72777 40484.11063 39542.82517 40402.85576 Inositol 629.2525015 57.080223 48.19277625 536.6435626 72.29384294 402.4071348 59.35523091 35.05160792 32.8425172 75.60107544 74.38627212 95.6250223 73.44625699 35.36568407 39.06944835 68.15837656 95.73570138 77.85163061 24.79980479 45.02224933 118.4463631 8.487779651 61.37106002 52.67096175 Isocitric acid 185.6729589 121.7540346 1005.503603 253.6421331 155.3167825 7189.552661 4730.893391 2699.469047 98.82222253 23.68651905 118.7927064 58.22925959 3582.439409 4777.223582 1035.811638 8409.092197 86.02610983 36.98088473 25.06269239 87.21691646 13773.17958 6666.000708 1006.437182 3979.387648 Isoleucine_1TMS_minor 7245.638191 8161.508216 9289.711307 6939.789465 5857.903684 11806.96678 5394.939496 11508.39547 4719.441965 6760.000563 7996.144794 11409.70265 6527.450523 6649.362505 4640.921404 3396.494062 2698.53766 2670.999354 2493.247241 4222.012606 1543.236941 1144.327902 1468.061097 2901.229955 Isoleucine_2TMS_major 34440.44816 19912.9108 33690.67433 37637.69277 30707.16581 26222.04606 30135.71264 26878.44555 59780.35619 57963.51403 57487.50851 46724.42759 34969.90176 35018.54685 34638.86153 33159.8787 22931.06562 24020.69745 24024.9268 19159.91344 12243.40233 10797.96258 12839.92653 7256.295189 Ketoisoleucine_1 412.5002102 230.0211268 402.9096603 447.6377578 438.6187701 304.0924877 347.2399862 308.6477632 1557.182089 1210.114019 1166.681602 962.6873327 631.8308117 723.2226642 602.532367 454.1260664 491.836877 474.9066839 447.1745627 360.4692402 699.58151 441.4170361 517.7522326 496.1168558 Ketovaline_2 2.908298999 1.42E-05 14516.47006 12456.537 2.147493088 41.30443564 44.47304128 28.71691896 203.0442006 286.9289565 272.6457577 217.9374071 118.5271583 157.1088331 156.2471151 26303.68733 139.2964606 145.4615919 117.5567535 75.66849657 122.4290755 146.6170111 84.9922731 123.2009735 Lactic acid (also found in blank) 1351037.795 919686.0329 1157754.375 1312398.414 1492616.939 1212964.704 1226865.666 1220277.903 863593.0356 772991.7935 752076.0549 689575.0818 1044196.365 999283.1157 991620.8134 827597.9934 274597.1038 463968.195 447773.7067 341812.0425 577310.0729 463305.6544 495566.3225 460634.9719 Lauric acid 610.854284 569.0974178 855.6646791 966.7304193 684.8963237 470.9131748 526.6548595 605.564091 443.9165419 497.0887234 630.6604469 425.3899792 573.2498566 740.0574595 869.4701661 712.7900122 642.206819 480.9275105 521.8360237 499.2580167 254.8468362 414.8889721 419.2731226 461.4822071 Leucine_1TMS 14242.06886 17127.17136 18527.99846 14047.4961 12860.69267 25571.83843 10962.11036 22195.09715 4423.1178 5204.864796 6418.795372 9585.145703 5154.443927 5120.350537 3631.714396 2487.040785 4912.747552 4928.249919 4875.86005 7859.320902 2434.626454 2206.411937 2437.441679 5111.134225 Leucine_2TMS 74270.22198 41832.20364 75344.35055 91741.50927 67463.98416 56085.33409 67837.30949 58492.54406 69687.13527 62716.61435 61381.89088 49049.4499 32448.99971 31942.91446 31974.93316 31274.32475 40764.15603 45917.5331 50156.04775 34755.15569 23110.34891 20210.2412 25364.32537 13118.20697 Lysine_4TMS 14570.91777 9272.293134 14436.14876 14603.22518 17096.74587 17659.51114 15208.44949 15982.09444 71913.27392 79217.28298 79984.65858 75008.62325 70777.8216 68787.5357 69639.70588 58619.76022 29313.84074 26577.02615 32693.83587 27500.21785 10634.50818 9249.863686 7523.254587 7324.177 Malic acid 396.3833768 297.4746185 404.7542038 554.7922804 504.5580214 592.089279 523.0341962 555.8689185 24.34218078 15.1258569 33.65201055 27.25822183 34.11119676 20.18349653 26.51407261 56.33038574 8.86163535 23.56742008 10.35561228 12.10541855 14.59948945 24.09277643 27.61264171 15.03686836 Malonic acid 1852.339401 2229.530516 3622.964568 5238.019841 2965.656056 4786.82333 2752.397182 4546.05174 129.573963 133.5975704 157.0372051 41.74145109 101.5768321 72.39645383 85.57053898 76.93370745 194.954688 83.44744914 156.9033711 187.6619321 69.13455549 363.3414497 70.04190681 656.8988569 Maltose_1_major 2838.659295 2002.80223 3321.767759 3391.058742 4021.20414 3836.862967 4836.715938 5472.740624 7073.818776 6190.35205 7244.325658 7436.195361 2236.910225 2453.988168 2365.581903 3857.344897 11323.90602 9586.817888 5029.740972 7679.706925 17598.26138 16781.14295 23533.89491 22363.12962 Maltose_2_minor 558.751997 520.6804577 954.3447581 829.4563334 1498.497721 1359.722537 1305.041932 1354.602538 2172.422316 1971.693811 2010.906307 2201.348498 710.7260146 591.4383585 657.4630594 1089.828529 2849.386863 2541.535357 1263.83212 1846.707622 4142.619752 4043.522507 6051.480989 5648.812457 Maltotetraose 292.9225174 215.974912 582.8165752 132.0754852 217.2691101 289.2568894 330.6661178 401.9972887 990.1518668 653.8466519 1032.956414 913.8599465 452.0574 583.2143343 323.273642 640.3914066 980.7104154 892.7185986 650.0627675 896.3234867 1504.72876 1268.945287 2780.794646 2178.793876 Maltotriose 1746.834903 1099.595804 1699.41854 1530.141007 1145.866771 1050.891657 1098.973922 1215.515138 23.79335961 81.71462958 62.16567888 7.896727624 47.15228381 40.66945464 53.76175063 147.0257348 260.0232897 340.6197933 402.1407013 479.3544499 212.2858269 1955.41841 252.505753 155.0813709 Mannitol 327.9506853 315.5718897 617.7170556 650.3732022 701.8633714 437.3412609 637.508999 551.417947 522.5658066 412.5875199 363.1200374 303.406631 447.2461638 418.125595 359.3093864 325.7506448 234.6945404 210.874556 154.2282454 181.2675729 57.86020106 52.53124805 88.73591319 33.93840126 Mannose_1_major 660.9217607 1076.264818 923.7534317 744.4483192 6338.257491 52739.90185 7713.877614 11361.30818 1571.266151 2571.68255 2600.887591 6367.420458 1623.064678 5512.979396 3152.380031 4246.087351 1335.369784 736.5710365 2241.633756 1299.758917 18007.22058 175276.7476 9639.320624 12362.41669 Melibiose_1_major 72.03737493 30.23939261 77.01102437 123.5703301 25.9928454 130.6583616 148.1315386 138.0674236 24.92119681 59.56502583 21.56305297 144.9557835 75.15594077 133.1133381 121.5660885 191.7373806 134.9104851 0.01852906 49.77917261 125.4422853 136.9590183 191.3932072 198.724534 80.29557297 Methionine sulfoxide_3 1041.018456 692.308392 1021.222761 742.4391353 1297.436673 932.9580974 751.0413954 842.4052945 152.2617985 125.3554989 109.6589014 111.8729557 41.27022085 44.98844009 73.34101464 57.08531021 317.5341424 338.0372942 404.3829116 267.766353 82.87352651 158.3599717 98.05493276 82.48557984 Methionine_2TMS 9157.025141 6594.575998 11131.32507 14594.14963 8216.556452 8944.288411 9957.932527 6953.967088 17291.78739 18000.42229 17668.01838 14767.20488 8200.514484 7407.034544 8443.324303 6440.28569 4515.665896 4607.799483 5466.336812 3838.75915 1606.90341 1744.885642 2088.851732 1000.018379 Myristic acid 474.7616245 490.3459507 731.9361273 651.8038468 357.0492416 362.7461306 613.3803707 706.3533665 981.7308141 974.7412058 1244.533519 1134.565269 1060.180518 1091.393819 1255.070363 1153.611087 478.2146139 282.2701001 319.3092575 407.5829267 346.4066627 356.1715677 607.8489244 536.2935735 N-a-Acetyl ornithine_2_major 18.22618978 25.09960387 43.14629804 40.15391613 23.76089068 27.77078143 13.13091445 23.48177436 271.9807214 369.0933405 390.5938067 322.8815046 377.6665352 296.876445 223.1510343 239.1219567 418.6655154 500.4886987 537.8746152 432.3399558 102.0046915 111.0500718 115.9139485 135.1566426 N-Acetyl aspartic acid_1_minor 492.1079627 375.8758803 701.6899022 776.3647981 462.4962639 350.4346923 448.3097189 468.6072827 1721.969874 1597.422615 1797.501701 1872.374368 408.0942564 433.3919829 450.6550802 284.7974945 280.7747394 253.1099451 230.2937157 187.3653712 73.67871082 41.10753158 54.5322693 55.63739548 N-Acetyl glutamate 1044.975616 568.8774941 717.2664293 941.5714348 645.9343944 643.8286146 406.3936969 607.3832656 826.2806377 814.0302079 705.7476463 597.1376747 579.9039151 586.6075071 607.9900788 415.5720885 652.8559207 576.9807879 695.9815301 553.9981991 74.25732308 54.55189278 57.34414255 62.06163913 N-Acetylputrescine_3TMS_2018 155.2130034 133.1254108 84.64683425 194.3997574 4646.841142 71.36983767 16.74430957 119.9544171 56.93451604 191.1342746 186.2257543 64.38196551 5584.730389 4247.45512 14.67817162 30.25111243 144.5052758 137.3477882 53.54998123 290.8344952 16.71751626 10.72645939 132.1449955 286.8794684 Nicotinamide 5412.784831 5046.756162 6634.314945 8436.915179 8645.292535 8057.89732 9034.672972 7100.165688 4201.488459 4631.439591 4777.827246 5023.306572 5722.461638 5603.906569 4973.365818 4792.809568 12372.66548 12738.62125 12398.58248 12104.19571 5526.26848 5070.841398 5932.237634 5830.401503 Nicotinic acid 15122.776 9387.0848 15164.23516 14536.54912 13216.29866 13490.95696 11461.95336 14239.68971 429.6834965 578.9241424 559.0873128 670.1234017 671.2559157 699.1032572 749.0122784 952.9045149 5424.853449 4402.303842 4555.959156 4884.805972 1803.470925 1546.815675 2074.452256 1691.667205 Nonanoic acid(9_0) 361.2969814 296.5236209 285.5516472 332.6373246 350.2553613 327.5881465 456.5790381 360.4315409 218.2407624 232.9308428 260.8028017 210.0230449 338.5388283 302.7966476 179.2824726 210.1007001 260.2108749 218.1348079 209.3564081 186.5734286 179.2724226 252.8001498 241.5671248 363.4018661 o-Acetyl serine 1614.127848 530.0611796 761.5093085 272.0891093 488.732347 432.4930162 372.0050548 441.7598659 2337.483351 1666.640391 1792.153471 2280.052037 1244.149577 1177.142323 1031.865853 939.22739 632.9497132 766.811269 525.8516405 735.0830719 404.7610881 423.4686063 584.8299449 492.5558428 Oleic acid(18_1n-9) 563.9090221 139.8218163 357.0122684 274.8620256 463.6507136 330.0266138 226.4976641 230.8096099 105.1824323 107.3994313 89.1424966 79.09693726 428.1008891 313.0870053 2112.457782 436.4240569 641.7028423 551.9036164 55.12934905 308.5392704 158.4287798 289.7741982 539.8902189 212.0063012 Ornithine_3TMS 245.5984613 202.5316901 272.4054135 265.6060475 247.4951431 232.617969 205.9864441 265.4159135 910.2574595 847.5580299 942.2351407 806.4592626 352.3700344 342.870767 283.6748874 350.3307542 6458.319338 8770.908944 8852.244162 6523.149762 3734.348512 3710.55337 2745.033462 4294.633841 Ornithine_4TMS 718.0450685 470.9521714 634.2587509 710.0764599 950.5011955 1299.855983 987.7062112 919.5089622 2327.572192 2601.193677 2569.430581 2121.049658 2585.216191 2293.895349 2506.007247 2553.446419 43748.01166 41479.67388 48965.65808 43950.67968 15353.73152 13513.00909 11342.37127 10246.44747 Orotic acid 129.1995502 11.20334214 49.29476235 20.53806533 3.396164911 38.26434504 23.44313395 23.09493147 8.486781002 34.4026548 57.86039587 6.150347904 47.61078445 38.45459336 21.31870954 19.36665533 1656.825311 3167.864062 5970.589384 1009.181625 48.91121624 79.8538636 77.83239386 26.87559074 Oxaloacetic acid+Pyruvate 2474.798201 1514.637617 2597.376887 2163.995191 885.0663155 881.6251416 1145.662097 905.7651755 51766.88591 76048.52128 76815.66186 73512.87541 30955.77585 33199.8844 32794.02969 21589.18743 3344.995089 4085.395544 7531.984383 4597.725688 582.0417899 839.5783647 993.3529673 723.9237387 Palmitic acid(16_0) (also found in blank) 20273.19642 15213.51232 22322.49485 20783.20265 22445.1543 16114.17705 19533.12399 19221.75779 35453.73282 35901.28236 42615.18829 43434.01725 61344.91969 51395.85883 63129.1866 58479.01256 15041.8185 16337.6009 14725.45987 11816.51272 14389.90735 17696.73472 22494.43706 14647.82284 Palmitoleic acid(C16_1n7) 164.3404524 210.9248826 304.3810055 241.6117224 117.9075133 270.8673084 143.9813319 275.6420395 14.63233416 52.59068707 58.88191924 44.96283081 70.27561666 66.53505372 96.69383268 80.23722473 112.6313571 117.3880368 53.56747504 89.84878587 75.71827321 87.70294063 149.5962379 99.2970271 Pantothenate 2507.256369 2044.521714 2716.504375 3008.640184 1546.255137 1625.542658 1552.36042 1541.212909 8746.070825 10101.93691 9730.267412 9609.238775 7197.178402 7336.053312 7617.745567 5849.431738 712.4096137 743.6154343 572.9443652 594.7833159 215.2387148 175.1979355 233.3122216 258.271398 Pentadecanoic acid(15_0) 410.4227277 205.8933392 360.2966283 289.5096171 299.5339236 297.6019253 372.6686835 295.892642 153.3174509 153.2617784 111.7938549 288.132917 198.9502366 151.4156467 146.0178194 243.7986849 189.8081371 56.43430739 150.5297695 123.5497415 241.7336882 123.6072714 162.5400173 205.6848568 Phenylalanine_1TMS 5568.008492 5164.162265 6622.415494 5757.678479 5697.750878 6908.814647 6114.810064 9026.67947 4139.890425 4588.471446 5365.249263 7017.264347 2506.948229 2773.563511 2141.343583 2537.347448 11875.48877 14440.56668 13206.34732 16509.43999 4204.295289 3866.533475 4097.42859 5093.365513 Phenylalanine_2TMS 14773.79551 10423.11913 14949.3394 17715.72301 15831.36255 15146.44772 14529.46312 13887.54707 28136.44665 26760.57488 26951.02654 22139.50342 13324.20587 12774.08881 12974.89621 10376.45042 35966.71314 36538.26284 42358.81072 28901.01081 6865.20205 7801.825144 9522.251779 4821.98974 Phosphate 1388179.812 988463.7617 1428364.362 1509675.749 1280390.234 1275641.752 1286203.76 1314354.195 812423.0025 885195.732 892027.7053 940207.5528 1028702.675 995265.1979 1030554.637 1331000.482 1079630.85 1114618.986 1085960.808 1042399.21 1221415.336 1237218.788 1313249.309 1271530.476 Prephenate 288.9197427 217.9719777 135.1897092 228.0025126 510.7307779 375.7191393 402.8838937 357.4896445 2179.677867 1944.123816 1842.982929 1580.834077 1083.971748 940.3066775 1035.723156 830.5818666 356.4772331 264.836939 335.3299797 256.8818985 237.7364479 296.4025723 275.8941879 222.1183908 Proline_2TMS 9300.096696 5484.882629 10719.76021 12048.72856 7689.385788 7167.519819 8215.880371 7729.673144 363111.0714 348326.8817 315954.0892 260729.5569 133487.5412 134172.0046 160201.3615 139492.7302 20390.60173 22147.67517 19722.41159 14324.7168 12723.08496 7929.102412 11832.78021 5284.424607 Psicose_1_minor 414.4187758 379.5379988 523.3270419 572.147808 6116.436898 5199.665912 4669.432105 6357.617864 511.7273813 912.6808463 834.604696 1073.828427 4486.064104 3408.544132 2710.93794 3449.584786 452.8377008 493.7047142 487.1801186 534.9480074 4779.162231 2101.169591 2127.164482 1793.672093 Putrescine_3TMS_2018 12729.79484 8602.637911 12952.76253 14525.47219 11007.10977 11440.66818 11568.89025 11540.73279 899.3573812 248.8298307 200.538226 191.6709783 82.69150653 147.2037604 97.53155784 476.0578749 2329.444849 1922.74782 2018.592987 1884.026083 2351.636113 2662.727102 2169.444972 2340.515814 Putrescine_4TMS_2018 25.99997898 5.699019953 20.8247512 1157.243329 944.9970111 827.9103435 22.97200735 45.45733544 1139.789913 1077.038048 1090.798123 966.7949747 1586.146745 1452.013974 1651.830319 2297.935266 13.80067493 10.13881014 31.28469104 18.11094168 1212.392864 1351.733783 4.134612705 23.2160803 Pyroglutamic acid_2TMS(5-Oxoproline) 240783.6543 150545.1878 182012.8475 185650.6455 126160.4087 117924.3677 100604.063 99046.90089 388136.6801 333153.3903 313776.9397 331724.7993 276036.1394 281133.7209 284355.6502 232147.8616 193711.4611 197714.0781 183713.6422 166896.1311 32052.09935 27189.67347 26133.70068 23004.3826 Quinic acid 1105.190448 487.8846831 1136.89173 1489.22977 583.5926175 748.297282 1001.397909 847.8057689 230.9771101 213.8974677 183.3176894 123.1110913 22.72350495 28.18014756 29.64943358 72.82107531 14.53091511 23.37111721 12.93985134 22.41912106 26.19800907 64.18900751 15.01018431 22.34703316 Raffinose 57.56922139 65.96723885 202.6015357 178.2286865 91.18633714 108.1864666 177.2904572 116.9460197 82.89790874 89.28862206 108.93258 128.3966548 54.23739782 111.4320345 222.7745919 243.6778052 148.1057385 116.1005812 89.58400781 66.3467236 184.611098 223.5443591 221.7626195 123.7040635 Ribose 7216.47818 5454.887031 7581.183511 7625.662797 8750.224165 9909.677237 9139.766026 9211.816539 84747.93689 95415.01387 93158.54696 92163.03895 28014.09006 29898.42581 28713.62229 22138.90542 8362.921829 8863.235389 8014.592687 9073.225282 5538.259413 4383.696489 5066.400659 4943.143353 Ribulose 5-phosphate_1 2311.54881 1109.185739 1024.093385 1159.503336 1041.604087 796.7684032 582.2093513 893.9075915 5409.731281 2959.747188 2141.227598 1187.760779 3000.320881 4461.889705 3429.177807 1195.831137 972.6844957 690.9828867 550.1934079 459.7214477 603.0502661 403.2927515 169.6187641 134.7491619 Ribulose 5-phosphate_2+Xylulose 5-phosphate_2 12104.43118 6325.462148 9006.48164 8580.690088 5836.901293 4481.041903 4742.021521 7644.426872 7438.261908 13070.53392 12666.20208 10059.93904 6299.827908 6899.493404 6291.857233 4718.428138 5233.519757 4039.727155 3559.975974 2916.283258 2652.00276 2434.598656 2890.214706 2078.311185 Serine_2TMS_minor 3086.046414 3905.223005 4428.910003 3188.617657 3099.710454 3752.923745 2460.140155 5029.763519 4878.642536 5175.080587 6916.888328 8666.62355 5139.939768 6167.421461 3819.318182 3627.066859 915.7645996 1021.087343 542.3632405 1426.151098 1053.482358 578.9082433 719.5463086 1123.281294 Serine_3TMS_major 4916.961658 3607.852113 6556.234986 5910.355658 7397.181125 5710.134013 6831.691813 6089.672767 39046.75464 37934.43223 38139.30637 32793.53256 23512.87107 21890.62288 27609.55531 19652.22062 4149.84632 4394.60607 3775.166304 2411.622807 2175.958999 1635.119144 2283.490616 895.6056873 Sorbitol 848.261162 526.2703932 793.8188487 934.9439005 1138.46447 953.1577954 933.2792755 1020.497251 573.1010477 472.7950057 431.4713305 415.8331847 817.4641474 652.4314905 729.1450887 903.720772 758.834247 546.3424282 588.2217884 539.7905774 787.7080623 711.3966411 841.9980155 761.7459708 Sorbitol 6-phosphate 296.4491718 171.2752347 228.4040408 136.3140704 184.9789098 313.0386938 199.7323275 127.7365002 5390.750683 5104.283442 4687.502836 4527.069581 2554.572996 2389.698082 2556.967703 1921.361279 2922.275738 2374.656119 4769.050229 3329.436796 1954.863592 2913.98306 936.9356303 971.165125 Stearic acid(18_0) (also found in blank) 13407.06508 11647.86532 15842.64971 13873.9105 17443.57581 11484.14307 14623.64632 12110.88266 9713.52795 7584.462493 10271.84806 9287.132025 17380.29184 13417.18516 19904.35899 17261.99019 10195.43236 12000.30675 10715.23688 7433.421924 10098.37374 12315.2026 16227.26582 9429.066527 Succinic acid(or anhydride) 306.6686286 49831.13263 223.1035518 148.2905259 148.42214 279.6895055 268.2674045 32098.24522 431.7131009 50623.89324 33.31180524 27.54683318 80.74953392 248.8241194 292.1809035 210.9512797 327.8006274 7.197815628 10.14742098 50.88401882 1.100200473 0.876374893 98482.25558 3.73E-05 Sucrose 46.09774657 43.07828638 34.14408888 40.37517328 93.7097437 170.3815025 92.82111128 137.646916 367.8262183 241.2986867 193.1303879 70.05053524 96.37964291 7.216868965 41.44121165 210.1434118 52.60852689 59.47131095 46.9268864 38.66636168 61.95576582 195.1661568 51.97749488 97.0962758 Tagatose_1_minor 522.5548642 437.7253521 539.5060484 647.9433807 1258058.171 1273585.693 1164155.817 1323018.339 2477.564639 3387.95062 3388.25431 3039.498959 1213441.668 1101625.867 1124901.14 1556684.239 706.0169841 780.5734582 486.5058938 598.311113 880397.398 469424.3616 665907.9106 623503.4536 Tagatose_2_major 1477.07475 1575.379988 2500.995196 2470.895425 1530295.898 1515255.379 1482606.456 1495406.688 5035.54451 6984.16689 7209.111275 6660.124888 1288555.141 1237014.484 1285106.776 1824959.045 2330.019963 1979.780433 1577.475786 1626.572848 1025794.205 851792.2624 863331.011 825742.6182 Threonine_2TMS_minor 9911.115782 7532.209507 1255.573953 10197.63689 9018.757005 8554.029823 844.1475837 9878.016268 32786.24686 10845.92137 28065.87455 22637.54089 11929.81321 12214.38188 14409.51309 12050.18848 1726.315789 1887.692929 1724.685036 1319.713896 1266.535581 1631.456577 1063.26852 2056.911177 Threonine_3TMS_major 14940.63525 9327.106808 16082.41678 18923.52062 15727.88986 13472.29709 15992.48487 13036.51905 36367.30883 35636.01301 33888.85265 30050.75825 16524.79026 15615.86597 18798.55052 14830.42258 9517.872873 9785.889571 10184.03334 7134.460323 3652.339838 2830.482196 3276.967087 1650.540655 Thymidine_3 432.1697637 642.4545188 862.0594544 998.0291544 597.1037884 667.8535296 551.191315 626.8927926 124.4241284 157.3751777 219.2126531 110.0382397 89.08676323 223.0395757 237.5337743 381.7733753 233.2814728 213.9082984 175.289286 261.2703323 318.7066824 91.69407505 332.989423 264.2854546 Thymine 11989.31725 8706.571303 13211.68711 15136.90652 9600.437122 11248.34466 8976.912767 10157.2639 1693.462589 1780.80545 2195.166459 1468.211121 1765.741252 1907.398341 1554.121517 1258.766545 4596.874109 4187.510494 4648.937608 4046.547868 3103.790656 2791.594348 2677.672219 3384.234762 Trehalose 3360.598671 2075.852406 4286.532687 4176.423064 3903.624001 4839.724424 4576.692579 5138.450821 9054.04177 6605.115356 7672.013952 8249.997026 2910.026172 2498.543112 2242.237194 3564.662869 12347.43021 11047.46206 5436.307531 7956.728535 20249.35935 18661.48467 25233.60145 24004.54417 Tryptophan_1TMS 192.5421466 266.2878521 351.9758065 240.6916046 302.7329448 308.3393733 393.7918358 423.0842371 129.4156288 202.4335243 137.172825 264.7225691 127.8018607 129.6409629 103.6099599 198.6860244 561.8992997 859.823216 506.9562279 485.2420995 383.9871871 25.61996629 673.4564148 147.7346407 Tryptophan_2TMS 186.7201295 113.1700704 88.98350635 133.4278071 71.81741762 108.4721971 135.0293712 148.6511711 43.20286432 55.71066004 68.33399501 114.6981118 40.270185 44.44325445 4.549162679 38.13899045 498.4359454 474.4843397 495.1847736 400.6054665 92.00084762 134.2029094 116.2645724 238.025003 Tryptophan_3TMS 8745.484739 7885.89642 12579.58133 13932.95356 9777.150116 12329.20347 11361.00559 11183.90571 35748.62345 39132.55726 40302.20622 35846.23848 16254.24136 17113.72909 14821.45722 9535.218094 13753.94024 14456.45463 16961.09318 13830.30237 3553.161837 2856.887474 3744.343108 3006.491093 Turanose_1 435.9610695 1081.53213 89.11993823 69.72177699 945.3642681 186.4931861 410.9002834 696.4100392 251.3585621 121.8153179 89.93080762 73.46311329 230.1204646 390.9334625 188.7206234 177.2248958 98.86362052 62.25135615 273.8187552 254.8758278 30.71328602 161.4259433 149.2350793 357.7998142 Tyrosine 8701.175061 6192.799296 9440.21534 9472.552417 8272.403422 9265.347301 8765.721452 9261.300648 28611.18816 30058.06506 31656.88804 28479.88403 14825.25455 14525.2176 13454.45046 11037.43446 3491.609367 3273.185341 3200.497034 2960.712211 1884.963138 1782.753741 1861.726307 1598.771055 Uracil 18330.54107 16031.08862 21618.84437 14031.42436 14365.12927 14977.11212 9509.165582 16888.78784 96.25196699 142.468856 191.495718 144.9162504 274.9437115 127.6731776 149.868597 255.2789162 18134.28816 15728.01098 16717.36617 14759.87568 2552.66509 3363.717717 4149.006692 2620.303349 Urea 1094.347936 1014.224765 1354.989919 1184.69481 945.8307181 1091.61023 1201.515662 1061.057765 824.7696596 1071.030672 866.8900295 1129.019477 938.8914384 287.7266082 6566.581058 9699.529518 795.1673057 767.0900872 859.1137473 1191.186389 1267.852356 1742.852178 2401.631938 9188.671891 Uridine 5'-diphosphate_1 4690.721433 2701.139965 3204.128775 3817.193727 4633.37443 4873.539071 4407.333231 4482.471005 13234.77968 7149.600935 6537.667309 6151.068986 4371.859314 5133.239834 4136.581762 2430.124423 499.1496879 680.1322247 700.5658082 613.6728825 226.37808 153.7921583 282.5901999 182.2041443 Uridine 5'-diphosphate_2 14109.05365 11752.97388 17104.06229 26514.55554 17301.92595 25322.08381 31004.95903 31549.95105 6095.946558 5424.28316 5572.280513 5574.763604 5131.708017 3681.337549 4296.75978 4021.894397 1410.160651 1581.348563 1043.796832 1338.261735 964.7165385 882.0761274 832.9184876 764.58436 Uridine_4TMS 63480.34558 46120.68662 68416.13761 58698.49246 92543.31988 66731.3892 59279.58183 66738.8914 416.5905502 587.4100871 527.258252 556.4036574 530.233221 465.874983 374.2617155 747.4832072 24539.38655 23621.52083 25373.09107 26526.79505 19373.5344 16613.94768 15834.42059 18463.85063 Valine_1TMS_minor 356.9887749 521.4377934 537.7524451 409.0317969 366.608197 492.3220083 211.6322662 601.6766456 188.352946 169.7063667 207.6658916 337.7606304 249.0353865 300.9120427 241.0325781 116.6655046 157.8730948 143.6082499 151.1948344 242.1636459 101.3716736 88.21595804 158.0250385 216.9049158 Valine_2TMS 53094.7406 30411.79577 48609.02111 52499.97834 39318.27692 36295.99849 37663.76273 38247.28875 54994.38395 57845.65251 55219.55819 48321.88522 40969.75835 40492.12906 40986.77174 36319.04883 29822.04759 31709.18631 31901.49411 26413.13756 20742.24325 16272.2961 19016.69728 14141.45292 Xanthine 34.37372824 11.08589495 27.77327128 38.63134639 34.8633154 10.23773688 17.09004365 23.91103705 8.489211419 19.58274799 23.15060685 13.04614035 10.89861071 16.78489562 28.38064664 14.14807131 48.16236256 250.1194705 132.9743674 126.4058906 177.4332348 83.78025431 87.69183187 107.4980612 Xanthosine 519.6732 645.0787 610.645 438.484 624.6342 1240.421 593.1457 927.7285 905.4844 11176.44 725.5493 637.9457 1065.037 165.0961 57.85057 340.4507 3592.996 4803.685 3740.41 4006.208 5936.827 3004.374 2767.242 4863.682 Xylitol 204.5842 472.3966 930.7514 738.108 26705.49 35178.39 25161.29 38843.22 1368.159 1017.097 1451.099 1543.58 54966.84 41973.1 39058.4 32555.71 848.9346 386.2842 733.8127 702.3325 30901.5 9077.369 16038.34 16230.49 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Rt(min) Quant mass 1,6-Anhydroglucose 10.862 204.1773 1-Hexadecanol 12.505 299.3 2-Aminobutyric acid 6.05 130.1689 2-Deoxyadenosine 16.451 192.15 2-Deoxyguanosine 17.237 280.2 2-Deoxyribose 5-phosphate 13.123 299.2 2-Hydroxypyridine (also found in blank) 4.55 152.1284 3-Hydroxy butyrate 5.958 147.1573 3-Phenyllactic acid 9.88 193.1814 3-Phosphoglyceric acid 11.607 299.2 4-Aminobutyric acid 9.42 174.2 4-Hydroxybenzoic acid 10.207 267.25 5-Methylthioadenosine 17.321 236.1807 Aconitate 11.083 229.25 Adenine 11.989 264.2023 Adenosine 16.548 236.1994 a-Ketoglutaric acid 9.768 129.1468 Alanine_2TMS 5.293 116.15 Alanine_3TMS 7.955 188.2115 Alanylalanine_1 10.008 116.15 Alanylalanine_3 11.908 188.2072 Arabinose-5-phosphate_2 13.687 315.2364 Asparagine_3TMS 10.548 116.1486 Asparagine_4TMS 12.032 188.196 Aspartic acid_3TMS 9.338 232.2039 b-Lactose_1_major 17.011 204.2 b-Lactose_2_minor 17.094 204.1957 Caffeine 11.886 194.1575 Citramalic acid 8.963 247.2188 Citric acid 11.684 273.2048 Citrulline 11.671 147.1591 Cysteine sulfinic acid 10.631 115.1449 Cysteine_3TMS 9.641 220.2 Cytidine_2 16.837 217.2014 Cytosine 9.364 254.2214 Decanoic acid(10_0) 8.723 229.2333 Dihydroxy acetone phosphate-1 11.134 299.1947 Dihydroxy acetone phosphate-2 11.222 299.1975 Dihydroxyacetone 6.875 147.1515 Elaidic acid(18_1n-9) 14.152 129.1063 Erythrose_1 8.685 205.2097 Erythrose_2 8.814 147.1534 Fructose 6-phosphate_2 14.911 315.2265 Fructose 6-phosphate_3 14.989 387.3014 Fructose_1 12.127 103.1833 Fructose_2 12.196 217.2188 Fumaric acid 7.734 245.1712 Galactosamine_1_major 12.583 159.1975 Galactosamine_2_minor 12.641 147.1568 Galactose_1 12.271 160.1682 Galactose_2+Glucose_2 12.456 147.1519 Gluconic acid 13.038 333.268 Glucono-1,5-lactone_1 12.194 204.1967 Glucose_1 12.322 147.15 Glutamic acid_3TMS 10.134 246.2536 Glutamine_3TMS 11.303 156.1731 Glyceraldehyde_1_minor 6.411 103.13 Glyceraldehyde_2_major 6.549 147.1542 Glyceric acid 7.658 147.1545 Glycerol-2-phosphate+glycerol 3-phosphate 11.015 243.15 Glycine_3TMS 7.43 174.2 Glycolic acid 4.98 147.15 Guanine 13.681 352.2742 Guanosine 17.234 324.2682 Histidine_3TMS 12.374 154.1846 Homocysteine 10.497 128.1708 Homoserine 8.736 218.2351 Hypoxanthine 11.542 265.1993 Icosanoic acid(20_0) 15.378 117.1086 Inosine 16.23 217.2 Inositol 13.58 305.25 Isocitric acid 11.713 217.206 Isoleucine_1TMS_minor 6.078 86.15 Isoleucine_2TMS_major 7.294 158.2055 Ketoisoleucine_1 6.121 89.09746 Ketovaline_2 5.648 89.05 Lactic acid (also found in blank) 4.829 147.1541 Lauric acid 10.317 117.0977 Leucine_1TMS 5.85 86.15182 Leucine_2TMS 7.075 158.2048 Lysine_4TMS 12.365 156.2 Malic acid 9.066 233.2083 Malonic acid 6.347 147.1545 Maltose_1_major 17.271 204.2 Maltose_2_minor 17.407 361.3092 Maltotetraose 21.776 204.1844 Maltotriose 22.3 271.2357 Mannitol 12.56 128.1536 Mannose_1_major 12.242 147.15 Melibiose_1_major 17.844 204.1684 Methionine sulfoxide_3 11.935 128.1579 Methionine_2TMS 9.327 176.1962 Myristic acid 11.755 285.304 N-a-Acetyl ornithine_2_major 12.87 174.2 N-Acetyl aspartic acid_1_minor 10.41 158.1808 N-Acetyl glutamate 11.341 158.175 N-Acetylputrescine_3TMS_2018 10.947 217.2 Nicotinamide 8.955 179.1506 Nicotinic acid 7.265 180.1354 Nonanoic acid(9_0) 7.857 215.2467 o-Acetyl serine 8.232 116.1533 Oleic acid(18_1n-9) 14.13 117.1333 Ornithine_3TMS 11.161 174.1962 Ornithine_4TMS 11.663 142.2 Orotic acid 11.08 254.19 Oxaloacetic acid+Pyruvate 4.688 174.1452 Palmitic acid(16_0) (also found in blank) 13.066 117.1 Palmitoleic acid(C16_1n7) 12.95 311.3667 Pantothenate 12.857 103.1333 Pentadecanoic acid(15_0) 12.419 299.25 Phenylalanine_1TMS 9.55 120.15 Phenylalanine_2TMS 10.221 218.2 Phosphate 7.107 299.2248 Prephenate 9.882 91.115 Proline_2TMS 7.333 142.2 Psicose_1_minor 12.008 156.1654 Putrescine_3TMS_2018 9.25 174.2 Putrescine_4TMS_2018 11.088 174.2 Pyroglutamic acid_2TMS(5-Oxoproline) 9.357 156.1539 Quinic acid 12.028 345.3375 Raffinose 20.754 361.3095 Ribose 10.684 103.1457 Ribulose 5-phosphate_1 13.652 357.2449 Ribulose 5-phosphate_2+Xylulose 5-phosphate_2 13.757 357.2528 Serine_2TMS_minor 6.922 116.1295 Serine_3TMS_major 7.936 204.2038 Sorbitol 12.596 149.0908 Sorbitol 6-phosphate 15.267 387.3011 Stearic acid(18_0) (also found in blank) 14.27 117.0995 Succinic acid(or anhydride) 7.488 147.15 Sucrose 16.727 361.3068 Tagatose_1_minor 11.984 103.1469 Tagatose_2_major 12.123 217.2195 Threonine_2TMS_minor 7.321 147.15 Threonine_3TMS_major 8.193 218.2324 Thymidine_3 15.733 103.1273 Thymine 8.302 255.201 Trehalose 17.268 361.3064 Tryptophan_1TMS 13.931 130.15 Tryptophan_2TMS 14.108 218.2028 Tryptophan_3TMS 14.293 202.2 Turanose_1 17.312 144.1333 Tyrosine 12.487 218.2013 Uracil 7.714 241.19 Urea 6.677 147.1652 Uridine 5'-diphosphate_1 17.64 169.1427 Uridine 5'-diphosphate_2 17.783 169.1428 Uridine_4TMS 15.577 217.2 Valine_1TMS_minor 5.113 156.1714 Valine_2TMS 6.513 144.2 Xanthine 13.022 353.2625 Xanthosine 16.782 325.2482 Xylitol 10.903 103.15 METABOLITES_END #END