#METABOLOMICS WORKBENCH tkind_20140612_9911431_mwtab.txt DATATRACK_ID:119 STUDY_ID:ST000065 ANALYSIS_ID:AN000103 PROJECT_ID:PR000058 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolic Profiling of Visceral and Subcutaneous Adipose Tissue from Colorectal PR:PROJECT_TITLE Patients: Unraveling the Link Between Adipose Tissue and Cancer PR:PROJECT_TYPE biomarker study PR:PROJECT_SUMMARY This West Coast Metabolomics Center pilot and feasibility project was granted PR:PROJECT_SUMMARY Johanna Lampe (Fred Hutchinson Cancer Research Center at Univ. of Washington, PR:PROJECT_SUMMARY In the current investigation, unbiased profiling of the metabolome and lipidome PR:PROJECT_SUMMARY adipose tissue samples (visceral(VAT) and subcutaenous (SAT)) and serum of 50 PR:PROJECT_SUMMARY patients, including stages I-IV, from the Fred Hutchinson Cancer Center PR:PROJECT_SUMMARY and the German Cancer Research Center (Heidelberg, Germany) was conducted. The PR:PROJECT_SUMMARY and metabolome of adipose tissue (VAT/SAT) and serum were analyzed using PR:PROJECT_SUMMARY UPLC-QTOFMS analysis and GC-TOFMS analyses, respectively. The primary PR:PROJECT_SUMMARY of this project were to 1) compare the metabolome and lipidome of matched VAT PR:PROJECT_SUMMARY SAT adipose tissue of n=50 Colorectal Cancer Cell (CRC) patients, 2) PR:PROJECT_SUMMARY the associations between the lipidome and metabolome in adipose tissue PR:PROJECT_SUMMARY and serum of n=50 CRC patients and 3) test the associations between the PR:PROJECT_SUMMARY of VAT and serum with the tumor stage of CRC patients. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility,451 Health Sciences Drive, Davis, PR:ADDRESS 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 #STUDY ST:STUDY_TITLE Metabolic Profiling of Visceral and Subcutaneous Adipose Tissue from Colorectal ST:STUDY_TITLE Patients: GC-TOF MS analyis of serum samples ST:STUDY_TYPE biomarker study ST:STUDY_SUMMARY This West Coast Metabolomics Center pilot and feasibility project was granted ST:STUDY_SUMMARY Johanna Lampe (Fred Hutchinson Cancer Research Center at Univ. of Washington, ST:STUDY_SUMMARY In the current investigation, unbiased profiling of the metabolome and lipidome ST:STUDY_SUMMARY adipose tissue samples (visceral(VAT) and subcutaenous (SAT)) and serum of 50 ST:STUDY_SUMMARY patients, including stages I-IV, from the Fred Hutchinson Cancer Center ST:STUDY_SUMMARY and the German Cancer Research Center (Heidelberg, Germany) was conducted. The ST:STUDY_SUMMARY and metabolome of adipose tissue (VAT/SAT) and serum were analyzed using ST:STUDY_SUMMARY UPLC-QTOFMS analysis and GC-TOFMS analyses, respectively. The primary ST:STUDY_SUMMARY of this project were to 1) compare the metabolome and lipidome ST:STUDY_SUMMARY SAT adipose tissue of n=50 Colorectal Cancer Cell (CRC) patients, 2) ST:STUDY_SUMMARY the associations between the lipidome and metabolome in adipose tissue ST:STUDY_SUMMARY and serum of n=50 CRC patients and 3) test the associations between the ST:STUDY_SUMMARY of VAT and serum with the tumor stage of CRC patients. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility451 Health Sciences DriveDavis, CA ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 65 #SUBJECT SU:SUBJECT_TYPE Human Serum SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Patient 1 S1 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 10 S10 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 11 S11 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 12 S12 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 13 S13 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 14 S14 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 15 S15 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 16 S16 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 17 S17 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 18 S18 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 19 S19 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 2 S2 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 20 S20 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 21 S21 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 22 S22 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 23 S23 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 24 S24 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 25 S25 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 26 S26 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 27 S27 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 28 S28 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 29 S29 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 3 S3 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 30 S30 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 31 S31 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 32 S32 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 33 S33 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 34 S34 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 35 S35 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 36 S36 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 37 S37 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 38 S38 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 39 S39 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 4 S4 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 40 S40 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 41 S41 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 42 S42 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 43 S43 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 44 S44 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 45 S45 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 46 S46 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 47 S47 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 48 S48 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 49 S49 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 5 S5 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 50 S50 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 51 S51 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 52 S52 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 53 S53 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 54 S54 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 55 S55 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 56 S56 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 57 S57 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 58 S58 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 59 S59 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 6 S6 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 7 S7 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 8 S8 Source:Group 1 - Human Serum SUBJECT_SAMPLE_FACTORS Patient 9 S9 Source:Group 1 - Human Serum #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Sample_preparation_of_blood_plasma_or_serum_samples_for_GCTOF_analysis.pdf SP:SAMPLEPREP_PROTOCOL_COMMENTS Protocoll-changes.docx SP:SAMPLE_SPIKING FAMEs #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:COLUMN_TEMPERATURE 50 - 330C CH:FLOW_RATE 1 ml/min CH:INJECTION_TEMPERATURE 50C ramped to 250C by 12C/s CH:SAMPLE_INJECTION 0.5l CH:OVEN_TEMPERATURE 50C for 1 min, then ramped at 20C/min to 330C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:ACQUISITION_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf AN:SOFTWARE_VERSION ChromaTOF AN:OPERATOR_NAME Luis Valdiviez, Luis Valdiviez, Luis Valdiviez AN:PROCESSING_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf AN:DETECTOR_TYPE TOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:INSTRUMENT_NAME Leco GC-TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250°C MS:SCANNING_RANGE 80-500 Da MS:MS_COMMENTS GC-TOF MS analysis (positive ion mode) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples S1 S10 S11 S12 S13 S14 S15 S16 S17 S18 S19 S2 S20 S21 S22 S23 S24 S25 S26 S27 S28 S29 S3 S30 S31 S32 S33 S34 S35 S36 S37 S38 S39 S4 S40 S41 S42 S43 S44 S45 S46 S47 S48 S49 S5 S50 S51 S52 S53 S54 S55 S56 S57 S58 S59 S6 S7 S8 S9 Factors Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum Source:Group 1 - Human Serum 1_5-anhydroglucitol 32366.4854 22939.8682 34099.8590 23821.4395 25122.5458 9886.7966 14181.5972 25297.9596 28517.6750 30372.7639 18992.5153 18944.4235 4026.1986 28509.7131 24546.1951 11782.0888 23382.4161 20951.8494 19286.5385 14863.7542 25860.9892 27828.5468 18334.1669 19958.0021 21171.7044 24529.2479 16895.2635 27127.1260 34442.3606 4739.0508 11138.6176 18590.1855 27914.3928 13375.0886 34178.0095 32966.5878 23352.6907 25873.0816 25379.5437 19074.2774 14230.6497 39084.1477 29931.3919 22430.7658 22117.6594 29730.0256 15793.2825 31666.5637 8970.6219 21255.0163 35035.6920 36194.9992 16365.8945 22685.5837 15969.2820 18882.7664 10463.0393 24553.3825 19867.5575 1-monoolein 671.6085 1804.1690 1441.5852 406.4701 511.4155 612.1058 291.1881 2476.9171 784.6913 418.5587 517.0823 1260.8042 471.2343 387.4457 18133.1738 649.3981 484.0370 14333.4381 256.6192 898.9020 1202.2649 394.9847 867.1700 459.0505 630.5453 536.3674 509.9993 250.8338 781.7525 1304.1677 1154.9658 353.1863 754.6783 724.0324 868.3845 686.0760 3037.6020 3161.3686 505.7111 1297.5152 710.8644 861.9186 555.4437 430.6707 799.8220 2336.7795 547.4028 435.1308 505.5355 598.2732 1318.8456 1073.5907 2388.7824 597.0437 793.8876 322.0426 440.7169 783.3120 394.6704 1-monopalmitin 509.7498 312.6155 253.5071 435.0948 368.2586 186.2069 188.9037 750.4370 171.2448 205.3858 414.9426 181.7151 327.9611 120.6964 3030.7463 420.8270 491.6596 2108.9638 373.9022 219.8472 253.2378 110.6638 335.9038 153.0168 240.4910 340.4767 385.1015 396.9717 170.4066 3054.1139 218.0637 102.3864 169.0877 130.0657 315.4722 188.4592 337.2446 169.9865 361.6600 181.2771 43.6496 198.2006 443.4768 315.3125 483.7633 291.5630 340.8549 121.1623 188.6981 484.6617 288.6609 124.5269 411.3001 309.4244 467.9267 272.9174 196.4338 95.7267 257.4400 1-monostearin 136.6340 200.1060 522.1490 240.4471 473.8985 286.2437 140.0652 179.6932 369.5853 366.9689 232.5502 299.9544 236.1768 270.8063 667.9043 220.0263 275.9392 577.3459 302.7305 418.8805 260.6137 368.5957 337.8973 163.7116 168.2587 179.1001 292.3744 305.3628 244.5384 396.6899 300.0788 356.0043 371.7443 259.2643 389.0452 189.5179 424.8562 332.3758 339.1840 350.0523 92.6440 379.1222 290.8944 406.3173 393.4608 194.9454 319.4879 319.2364 223.8048 310.6186 339.9087 216.4107 75.9791 357.1879 566.9291 58.4823 179.6446 223.3623 224.4621 2_3-dihydroxybutanoic acid NIST 69.3680 112.5094 427.5568 96.1788 129.3348 234.7396 107.8133 141.6964 134.3946 200.5188 120.3790 163.0458 106.3355 156.1954 87.4071 52.3364 83.8489 118.4299 80.1935 122.2819 138.9120 168.5495 115.6227 189.2144 215.8470 192.1595 76.6418 218.1163 166.5557 144.6127 161.1356 155.9280 52.2183 59.8302 200.6537 161.9902 122.4162 247.8574 161.4189 174.1332 185.2880 124.0024 201.9795 125.6123 235.4315 141.9339 154.6565 204.3956 93.9102 287.6546 294.9361 151.1248 291.7597 195.2073 171.8533 54.5835 131.7953 190.4241 118.0820 2-deoxytetronic acid NIST 815.5997 3061.0600 1171.6821 975.5283 1395.0388 1288.5917 1383.1434 823.2642 864.8945 1512.6518 932.0249 937.2020 1477.5041 2409.8715 1700.6382 931.3735 672.3159 751.5746 1739.1967 1071.9179 1569.8286 2441.4142 1417.3744 752.7441 1085.1837 1105.3833 579.0715 703.4251 1340.1472 1101.1792 1958.7139 1602.4888 3172.8813 1230.4214 1542.8038 902.0629 2605.5448 6577.2422 737.6230 1820.8077 4143.1457 1400.6178 3213.0115 1074.1132 3043.4089 1090.1551 1759.2182 3939.3559 990.0070 632.1150 1366.9557 1079.6357 1644.1874 2406.8648 652.8558 657.3411 791.6115 1045.7884 1218.0528 2-hydroxybutanoic acid 25138.5484 42333.2787 17006.4171 23429.8541 60206.8335 16988.4127 22823.2488 28428.7385 23340.2300 6317.3169 46913.1360 22070.9193 10021.2833 39343.9923 23241.7391 33556.1494 14815.3427 21423.2916 52329.2707 13555.0778 78485.2811 28002.2038 39121.3285 18747.8528 22775.2608 19359.5988 21280.8788 10082.4266 26538.1879 16309.3928 36124.2815 38022.9458 52803.8560 25516.2874 31783.5423 20580.1629 23346.6899 48803.2130 11575.1642 51183.5373 63601.8736 24418.3175 52783.6204 24539.2578 22169.2608 12828.7741 33686.6381 16622.4173 28336.3172 35739.2717 29819.9245 34344.0224 11586.3036 32293.3147 15988.8957 41809.3893 25138.4929 24816.8882 41666.9786 2-hydroxyglutaric acid 156.6036 131.7968 177.8333 176.3279 50.3517 136.6838 61.7392 122.6980 207.0111 36.9889 69.3091 48.5403 149.9890 200.8226 133.0108 129.2388 134.1583 138.9274 159.3846 40.3270 115.5551 173.6571 96.6845 111.0606 54.3867 201.4876 175.9923 184.3083 28.8825 290.5521 324.2009 177.5325 73.3542 68.5013 304.3247 221.2807 124.8165 59.8276 137.9212 112.5168 121.1498 173.8067 233.8133 130.7393 180.6050 98.3277 71.2234 66.3759 74.6016 153.4964 44.9725 164.4238 132.7101 182.7473 212.0147 67.8395 146.9056 129.6942 75.5299 2-hydroxyvaleric acid 570.7096 1321.1821 1584.1041 922.8589 1030.7293 1066.7281 1259.6649 1039.3711 291.5497 1085.3326 1450.0192 387.0781 1915.1587 484.8142 1358.6104 540.4530 1978.0724 950.8557 1273.0719 1230.6241 1788.6457 2016.6354 1418.3712 1252.9282 1326.5245 1448.6584 1094.7480 1464.6511 1692.5135 1639.8283 1995.3795 2021.4279 1508.1132 750.0455 1606.3442 1527.7896 1502.5989 2126.2555 583.3556 1276.0834 1721.9309 1279.6646 1620.2272 372.9916 2190.9104 1299.6359 1480.4295 1885.9179 1506.0745 1777.8988 2083.3786 482.3904 1478.0464 1319.7261 440.8411 1458.9386 1389.3076 588.7706 2028.6695 2-ketoisocaproic acid 7422.3777 9359.1769 5956.7864 6063.8473 7322.7196 5501.0287 7372.7719 7134.6927 4456.6996 2529.8469 5723.4719 3456.3211 6081.2725 12240.0376 6074.7938 8775.4185 8974.1217 4289.6688 8660.8988 4115.9564 9103.0387 9614.1325 8225.1574 3361.4343 7576.7406 8199.4254 4414.9473 8276.4236 4082.0576 2856.4323 6704.0121 5396.4234 5798.7140 7246.3932 7486.6116 7510.8383 8542.7306 3876.4514 5830.4909 4922.1637 5721.6565 3990.4393 8961.7443 4101.6257 3775.5040 3862.9966 4793.3355 6136.0816 9092.6174 4907.0491 7597.2198 4769.4994 5831.1414 6522.8322 3698.5821 8881.5126 3367.9167 4461.0698 6729.6085 3-(3-hydroxyphenyl)propionic acid 153.4505 158.3168 184.1395 1112.9267 147.1060 140.6457 306.8533 243.8129 199.4243 128.4878 124.9388 358.4517 170.1368 211.9794 201.4164 220.0263 125.0111 170.8124 201.4862 442.2962 212.6706 250.2705 281.0827 247.6240 107.0737 146.4516 141.9293 143.9568 116.4927 577.1240 159.2058 160.6246 210.1164 117.9262 188.3915 366.3307 237.6315 233.6127 138.9428 168.7752 200.4317 184.9873 267.8424 167.9103 202.1056 528.4046 162.7964 473.0599 154.4692 233.2661 263.5599 172.8868 161.0757 152.6355 503.4181 144.2564 271.1458 123.5183 171.2720 3_6-anhydro-D-galactose 478.2189 136.6186 682.3251 159.1531 820.4368 166.3977 610.9421 92.6172 453.0400 170.3437 338.3378 273.8173 99.6196 767.7916 166.2635 87.5833 125.7734 252.8024 104.2516 309.6073 695.7893 650.3628 129.5771 324.9551 161.4604 908.5598 242.2260 190.8518 164.6302 675.3015 172.7142 704.4939 151.6816 130.9328 751.3365 250.9259 169.2224 929.7026 108.2937 341.1224 644.9446 486.8621 564.2255 308.9037 289.1830 174.4248 991.0229 142.2340 619.6320 271.9424 150.6057 290.1597 227.9372 585.6220 135.4279 283.0544 150.2635 235.7141 164.8892 3_6-anhydro-D-glucose 670.5575 136.6186 850.0686 159.1531 820.4368 166.3977 439.5466 92.6172 453.0400 170.3437 338.3378 273.8173 99.6196 767.7916 166.2635 87.5833 125.7734 252.8024 104.2516 309.6073 870.3513 454.5729 129.5771 460.6958 161.4604 717.3331 150.4451 190.8518 164.6302 496.1940 172.7142 704.4939 151.6816 130.9328 479.3393 250.9259 169.2224 560.2906 108.2937 341.1224 417.7887 755.1952 564.2255 308.9037 289.1830 174.4248 1396.9963 142.2340 619.6320 400.0575 150.6057 290.1597 227.9372 585.6220 135.4279 283.0544 150.2635 235.7141 164.8892 3-aminoisobutyric acid 763.0482 1137.9525 730.2518 893.0893 658.5215 676.4859 287.5022 1106.6571 1575.8855 1459.1152 795.2306 725.6159 940.2299 1449.3714 701.1570 1470.7584 578.5576 650.2259 565.3642 1745.7691 880.1858 833.3837 944.9163 1818.9259 647.5411 897.3660 574.3406 1281.4333 835.6665 857.0624 703.4002 1650.3944 1850.0185 819.4139 1300.9047 1147.6951 987.7307 866.0764 672.2381 3172.7953 1873.3682 439.0906 1024.1680 972.8544 1610.3944 477.9582 1156.8717 2110.3316 632.7970 391.5970 498.8813 378.4166 2451.5917 403.9130 1796.9879 1034.7469 362.6471 1531.6271 1897.8219 3-hydroxybutyric acid 13796.8779 9917.7059 3511.2626 20101.3790 133204.9782 2598.9736 5689.2255 17161.1010 53778.4477 2072.3525 59220.9716 19619.0098 4049.7044 45058.3089 3092.5014 43888.8415 5021.0261 5124.3721 43500.9679 5355.6867 173631.3972 8830.9732 7291.2053 175650.1627 7557.1954 8295.5051 35804.0306 2160.4421 4993.7813 241329.3938 10331.9749 26441.0658 200713.3362 9955.2281 13375.7970 6044.4567 3937.7212 82293.3983 2287.4486 82631.9842 280713.0396 5560.7982 64580.7623 23243.4004 50718.8225 2084.5475 206373.9011 14071.6870 7931.4656 14137.3778 5307.8043 48537.6656 4873.8049 11459.0856 10872.5238 11098.3818 6604.8775 16999.2082 68961.9984 5-hydroxynorvaline NIST 291.1355 191.2660 324.1360 335.4810 270.5171 290.2055 251.5644 223.2313 234.1068 396.1707 182.3923 321.1130 492.5014 289.0629 335.3773 311.8820 205.8110 330.2373 263.6362 295.2978 322.0792 241.7579 401.6891 539.6723 340.7664 296.6345 221.4097 430.7797 153.0772 274.6314 293.3247 310.9166 331.9590 295.6827 296.5215 329.2741 397.2526 341.8722 164.4838 281.2920 232.5008 156.5277 398.4705 496.0404 370.8852 486.5084 450.7424 821.7966 225.5601 269.5251 256.2388 330.0566 494.3706 447.5232 469.7946 92.7919 162.8554 645.3832 246.8020 5-methoxytryptamine 601.1895 361.6374 903.0402 688.1368 549.9198 464.5269 721.5199 494.7501 577.6802 461.3880 559.0325 1006.9009 641.3711 690.7081 267.9218 586.3808 442.8748 391.7298 490.1828 1488.1966 372.4809 327.7352 391.7216 754.3894 562.5619 493.4580 334.9531 417.6927 451.5295 423.2243 438.0572 360.7009 783.2740 366.7853 851.6634 232.9270 580.8769 385.5559 235.9985 547.4032 521.1224 451.2876 548.8574 874.1590 815.9475 456.5826 483.3017 369.8085 574.8711 588.6042 872.2579 842.6720 501.4619 640.6538 586.5428 705.6865 345.8578 415.8450 277.6522 aconitic acid 224.9205 223.4116 161.4374 294.2615 187.5848 174.3214 134.5363 135.3636 281.7952 186.8913 124.0268 114.5054 268.6371 180.5375 292.6238 223.2306 148.6413 234.5824 272.6579 331.7222 256.9257 240.9066 239.2193 153.8395 179.3060 272.3814 91.7809 301.0005 157.8909 348.9279 240.2560 129.6269 227.5224 154.3446 146.0313 157.7551 264.0349 216.5191 235.9985 98.2290 246.7537 197.1842 299.6762 378.1186 355.8348 157.3243 235.0373 245.4854 93.0326 187.3381 347.2298 324.0116 212.7414 222.2041 166.2494 122.4230 133.4743 220.2743 181.9101 adenosine 97.7458 65.0947 117.2943 111.0637 76.0212 107.9604 103.2059 101.3248 93.2092 98.3126 124.0268 125.7070 126.4833 77.0834 110.2090 76.9024 53.3584 121.8462 117.2830 106.6714 105.7206 85.1260 103.6617 78.1538 111.3227 122.1985 110.7049 151.5908 158.8537 120.7317 63.6823 94.8718 187.7371 90.1789 91.4089 174.6953 124.8165 69.3241 106.2504 118.7677 103.3337 91.4772 91.1103 99.9771 138.6788 86.3574 71.2234 214.9314 118.4849 134.1582 167.3396 100.3469 96.2402 128.7538 108.3423 60.0418 66.3174 125.5770 110.6354 alanine 241292.4376 301800.9087 306662.8810 304020.1907 222926.8045 323504.8606 323667.5414 280577.1546 214036.4660 371076.6611 276515.0080 286038.2678 373932.7756 283720.7860 382239.8182 178091.0092 322115.5541 311004.9753 261280.4704 247877.1017 185554.4725 283476.4522 243847.2103 234783.7650 275832.1095 267938.3777 302584.7452 338359.4766 254854.2137 167515.8921 228782.6134 268318.2505 169864.7742 358526.0797 369169.3219 269902.0925 356540.7881 278686.6593 334298.5077 168129.5749 204643.4243 384302.8892 246858.5150 277567.2682 273317.6808 366947.0583 227087.7037 299399.4793 365957.6646 269352.2784 359052.3065 261896.8973 324294.9350 369456.8679 313174.6375 233644.6038 296191.9889 268581.3131 190886.4202 alpha-ketoglutarate 179.7262 169.5678 268.6419 191.2127 142.1696 325.8622 341.8696 1390.0500 312.1424 166.4501 429.5340 229.0108 298.8588 344.8469 268.8719 321.4948 439.0635 826.7320 286.6918 210.7411 537.2084 246.8655 380.7574 287.1122 243.8901 179.1001 1539.4598 207.2105 256.0913 342.2943 208.4149 127.7482 361.7980 305.2208 268.6530 161.9902 284.4376 200.3751 636.4808 427.7425 256.5526 131.1173 441.2814 294.8044 398.8360 149.6291 188.2333 319.2364 254.5231 135.3669 204.9911 210.3658 473.0964 188.9773 152.2396 249.5245 2240.5209 155.4272 190.4205 aminomalonate 2170.3781 1276.9820 3006.7709 2158.2991 1280.5133 1957.1539 1632.8649 1823.8469 1153.1927 2429.5875 2538.9015 2431.9955 1122.6792 987.8850 1229.3999 1375.6985 2269.2568 2114.6576 2413.8246 2545.8049 1620.2303 1218.1533 1226.9957 1605.8541 1567.0154 1432.8006 1630.2945 2867.1390 853.9587 2289.9221 1170.4039 1289.6935 1330.3225 1898.9591 2046.6675 1220.7495 3444.4559 1206.9990 3187.5121 1296.6222 1248.9121 1877.3157 1366.6550 2168.7346 1133.0812 2382.0957 1241.3223 1768.9699 1831.6885 1883.0499 1313.6162 2282.5893 1483.1117 2042.4086 3689.2422 1235.1463 2955.7415 2177.0103 2609.5052 arachidonic acid 1885.5488 643.7146 1418.8831 1810.2233 1772.1830 487.3075 1670.6456 2120.6970 1493.5146 723.2306 1969.8374 2044.9174 635.7745 1607.5953 1688.2872 916.4203 878.8892 1499.7329 1531.6960 1074.5196 1872.2388 610.3536 782.4465 1450.3692 935.6204 918.8207 2505.5252 1343.5965 825.0763 1820.2625 858.7465 1837.3201 1460.8681 956.4164 1364.4450 764.4242 820.9086 1884.0959 1671.4006 1383.2423 1727.2757 1095.6937 1793.6661 1344.5642 913.7752 996.9575 700.0244 801.7785 475.6948 2644.4886 543.8538 2312.8143 898.5793 1717.4092 1305.7116 991.0801 2528.4559 1170.3360 1488.2584 asparagine 3162.5509 2578.8768 2789.8394 2701.0226 2787.1157 2175.0556 2429.0247 3316.0133 1829.5012 3006.8092 3238.3761 2469.3342 1853.5960 2731.3906 2903.4360 2229.1016 3426.3720 2565.6023 2419.8391 3797.2430 2399.6126 3246.7064 2814.8139 2906.4972 2307.1838 3518.5702 3259.6429 3554.2053 2897.8758 1951.6080 2739.3049 2807.6431 2094.9471 3192.6792 3227.1800 3150.8676 3857.3105 2388.3575 3341.7795 1665.4273 2720.5261 2970.9766 3019.8137 2540.4444 2703.6995 2573.6210 2840.7966 2445.3718 3472.9235 3723.7976 2858.3703 2402.2802 2789.9519 2787.9345 4275.7851 2506.9414 4810.1104 2943.8532 2509.5078 aspartic acid 5966.7004 6091.5818 5785.2592 3846.0089 3962.9764 3930.1552 3379.9934 12318.0909 3065.0648 6489.6073 19060.9124 9430.5169 5099.6277 4079.3364 3527.6367 4859.8046 6756.6988 5731.3255 6212.9920 11249.9340 2572.9453 2985.3695 7457.6621 2189.1279 6579.9353 3900.0907 13346.0849 5275.1431 4218.7680 858.3891 3762.0816 12456.3918 1943.2655 8292.9885 4415.4956 8495.4845 3738.4948 2211.7235 11791.7516 3117.4299 1440.4357 7498.0823 5027.5342 5291.0972 3369.1428 9265.0357 3274.2419 7474.1351 5755.7321 9062.3287 4548.5007 5621.8434 5478.5984 7370.1150 16360.6219 3861.3916 22743.5113 5953.5828 6445.5735 behenic acid 1056.2857 619.6055 1210.7802 903.3942 1031.7166 690.3524 971.2413 573.1186 786.8589 881.8935 761.4881 669.6078 645.8484 1228.2636 1072.6372 635.5129 836.2025 708.3021 605.4610 948.3351 891.2496 921.0635 568.1459 621.9394 546.4159 950.5363 603.6726 685.9758 523.7357 1187.4161 419.7244 1196.7003 875.2776 675.4745 1190.5451 850.1837 810.1072 634.3629 422.9583 822.4443 668.1056 1182.0889 845.2405 967.7273 529.9896 604.5017 1253.5320 544.7037 1128.6782 731.2228 582.5511 736.2801 1160.9604 1122.4421 631.3741 993.4194 488.5662 698.9078 602.1117 benzoic acid 2457.3094 2082.2280 3074.8773 2529.2747 2238.1833 2542.5172 2372.8143 2051.8278 2653.2103 2437.3746 2153.1417 2967.1839 2959.4854 2453.4845 2542.4066 3131.6367 1812.6613 2804.7397 2987.2081 2997.2072 4157.5256 2429.4966 2436.0500 2531.3591 1940.9237 2945.8231 2163.9487 2581.4066 3224.2478 3028.9062 2615.7998 2633.8679 2724.0528 2172.0971 3042.1327 2679.7197 2990.7958 2786.2588 2520.3822 2313.7384 2481.7897 2619.2975 2731.1146 2810.8954 2940.2060 2262.3924 2362.5823 2641.3387 1847.4865 2831.8266 2542.5167 2735.9638 2799.0694 2684.1008 2419.9561 2304.2028 2201.0662 2825.4815 2803.1170 beta-alanine 538.1276 1101.7887 871.5095 555.3183 319.8815 498.2026 437.7036 531.9553 566.8419 393.2505 1455.4909 926.0003 574.2118 2942.3557 354.3788 406.9419 577.7953 819.8995 569.3739 651.7365 334.3723 467.3418 591.0711 357.8620 1165.0641 1554.0663 541.2237 1105.8497 484.2630 492.2138 682.1728 617.1367 437.6388 453.4957 402.4221 592.9052 607.2804 564.0892 714.1253 475.0710 460.5475 655.5867 388.5911 634.4702 643.9427 540.3749 378.5016 531.0071 436.1999 322.7050 473.7804 556.1393 382.9346 451.6765 509.9560 536.4777 486.0478 691.7026 449.9881 butane-2_3-diol NIST 935.4172 687.1111 1069.5225 981.2532 825.3733 547.7258 831.1761 736.9798 545.1653 1311.1596 890.9866 782.8686 1039.8495 2022.4258 713.5080 1043.5229 764.5497 1203.6581 506.2215 2428.7265 606.0497 1086.2080 1141.2755 867.9181 797.1044 1510.2241 509.9993 478.7653 936.7552 865.0227 1616.1802 38732.1363 544.5619 1074.3426 638.7475 737.9552 440.4583 672.3488 744.7745 697.4256 620.0020 591.5526 824.3839 792.1265 763.2710 660.0782 560.6300 753.3136 782.0002 804.9494 805.3220 664.9492 5939.5382 597.0437 670.6015 660.4602 485.2083 640.2366 963.8042 capric acid 515.0050 283.6845 199.2742 492.3441 890.5343 466.5078 215.6266 372.0521 579.8478 372.8093 459.6287 276.3066 237.2961 262.6922 180.5147 720.9600 176.8450 538.6284 419.0111 576.2859 4301.3548 394.9847 331.9168 3667.4680 848.9417 394.5799 355.7694 230.1127 559.3574 1507.1561 2456.5939 650.9524 464.9912 165.6170 832.7128 636.3143 296.4392 1999.0030 260.5178 377.7350 328.7080 436.0414 255.7676 475.5322 1868.4015 245.3918 406.9909 324.5043 244.8688 719.1365 562.6796 432.8215 1044.4591 394.5680 373.5942 509.1859 294.6507 270.7110 905.2951 caprylic acid 870.2533 603.5327 887.9055 966.3684 1227.1997 829.0171 585.1406 634.8634 709.9072 1244.9689 601.8948 723.1266 700.6951 670.4230 799.9650 776.5006 628.8669 875.6983 907.1890 989.9630 7951.1755 755.9190 617.9832 6274.5129 808.1517 683.7519 685.9916 752.5013 1118.7148 1727.3920 1053.6530 881.0871 934.9556 514.1930 1249.6265 981.4699 651.6863 2833.7411 902.1068 811.7284 959.3997 765.3594 596.0592 860.0596 4418.3717 602.7916 818.0517 681.6698 648.5950 1052.7192 750.9367 1127.9957 825.6394 825.4778 824.7091 927.1395 552.3652 938.7392 951.0386 cholesterol 18373.0648 13924.6487 19236.2706 21118.1269 14692.8290 15106.5340 13892.2520 12960.0787 14698.8715 19995.4272 13139.5448 21917.8305 13999.3511 14544.4266 18378.2938 17148.1675 11026.1336 17051.6329 15255.8123 21163.8733 20190.1834 14502.9198 21012.4264 11591.4365 8643.2289 14456.7342 11770.6697 16344.5460 13454.4232 16455.3322 19536.9655 14100.2110 19360.5436 15685.0553 18302.9595 18989.9065 22833.0219 22658.5329 16419.7740 15287.1046 12067.7691 15676.1452 19404.3061 23183.1578 14766.6069 18174.3816 16692.7324 13521.7154 15323.1667 20757.0596 19588.1512 33282.5216 14379.2947 18109.6332 13945.3357 16619.8911 13258.4438 16534.9852 16321.9070 citric acid 12453.6608 13240.7521 13621.2774 17008.7711 9163.0255 13513.8703 14090.3705 9845.1319 14690.2009 19064.8641 14544.8778 15564.0245 11056.6555 16247.3618 14390.8197 12231.7542 6476.9483 36642.6768 14401.7515 14865.0550 10086.4865 12293.0483 13203.9093 19419.1525 20847.9338 12854.1617 11324.0655 12442.4452 15975.8639 20454.0721 17636.1446 8192.7946 17044.2905 12573.0169 13887.4639 16596.0517 14721.1483 10616.0829 9148.7728 15646.9798 13016.4791 8867.1912 12825.7008 16949.9684 15753.4841 15075.7761 13233.3096 15280.1495 9650.8128 13882.3563 11933.4083 16951.3690 20563.9921 23317.9309 13163.5899 7088.0553 6522.6104 12454.7635 15387.8892 citrulline 1148.7764 781.9405 1017.8121 1551.4564 956.6827 1176.6694 948.2043 619.0314 992.7862 1420.1796 1022.3091 1003.1670 612.2687 644.0524 751.5111 1174.8978 849.9232 1002.0994 830.0028 1272.2520 681.0376 1326.2634 603.0320 816.0898 934.7706 991.5801 605.5650 1692.5826 994.5202 838.4883 968.7433 595.5322 1458.3816 529.8009 1464.7718 1097.9334 874.9158 741.6728 740.6879 1543.9806 763.4220 1121.1041 1165.7732 1827.7870 848.1984 1096.9953 930.9917 1296.9637 1176.0721 766.2732 1269.6895 1066.3367 1181.2215 1190.9724 1003.1003 917.0025 551.5257 859.4816 618.0687 conduritol-beta-epoxide 212.3082 110.0985 326.6584 215.2574 187.5848 218.8922 197.1970 148.8208 203.7596 353.3415 134.9703 766.6885 526.0810 254.5782 264.1215 245.6604 125.7734 176.5062 184.4451 189.9272 193.0016 185.5747 158.4828 230.3479 192.9027 192.1595 177.8847 145.0473 205.0656 217.5824 343.4986 118.3550 202.6566 113.5907 177.2441 658.5483 229.2303 248.8070 193.0897 227.7126 214.6846 204.2991 183.3184 143.5569 188.1302 802.8672 224.8625 403.5232 158.8575 194.5899 1622.1487 264.7707 2219.6023 213.8974 192.4010 205.0779 92.3407 128.6649 242.5468 creatinine 10425.1719 9966.7278 5868.5003 10112.5188 15031.4690 8234.7052 9924.3536 12285.6353 4411.1788 9870.1992 5310.3532 7872.2475 17206.2065 4901.8977 8629.5514 11689.1651 13591.9107 10076.7931 12252.5655 11700.0354 13147.4678 7721.7812 10540.6010 10197.8316 10046.2346 13020.2024 11848.2577 11980.0386 14702.1465 9983.5826 10775.8214 8741.3605 20698.3258 10633.3039 16387.8316 8498.6608 10755.8235 10055.7923 10331.8302 10916.8090 12832.0820 9088.7694 9420.5892 23208.7929 16286.6987 8598.9723 13631.1432 18278.6537 8348.3568 10596.0837 16120.0371 6813.9159 16937.2572 11028.1758 16641.7515 10975.9589 5020.8150 11808.3510 14269.8338 cysteine 3173.0612 1874.0856 3149.2898 3429.2339 3524.6203 2583.1262 3192.0112 3760.1010 2657.5456 3280.3325 1476.4661 2371.0089 2530.7854 3153.3209 3374.6743 2106.2713 2481.9282 3452.6880 3176.6653 2988.1011 5433.5491 3682.5516 2677.2628 2641.5971 1729.3256 3806.8094 3161.2385 2530.1492 2648.5237 3961.5917 3146.4858 3792.0559 3742.3090 3147.5897 3715.4372 2896.7654 3984.5274 4161.3450 2866.7176 2232.4763 3572.1381 2828.6787 2789.2935 2667.3385 5892.2374 2159.7896 3395.3217 2948.9856 1542.9364 1989.4096 2396.0945 2789.1597 2372.5735 3342.4064 2394.7385 1778.6418 1914.8101 2255.2386 2520.1458 cysteine-glycine 505.5457 230.6443 725.2069 591.9579 452.1782 225.8254 339.1051 490.7921 357.6631 297.8581 193.3359 370.8980 291.0235 299.2054 652.7031 268.0903 253.8336 419.0598 512.2360 431.8892 612.1963 251.9730 407.6696 389.9461 217.5466 310.6267 403.0792 278.0983 212.7676 1026.8828 357.9719 481.8738 515.9662 584.4285 358.9471 230.8095 800.5059 594.4779 163.4622 445.6023 923.7674 451.2876 249.1813 379.4004 886.8994 206.9157 399.8686 421.4342 213.2728 424.2301 335.7252 511.4064 304.9294 317.7311 311.9511 219.1137 186.3603 379.8188 540.4112 cystine 14259.3313 18943.3727 13062.5528 19430.4171 15190.4224 17039.9168 14802.6756 12375.8777 18111.8450 22818.2653 10171.1093 12769.8433 18121.8113 13586.9692 15840.6375 17142.8270 13912.0611 16996.9729 14661.3779 15574.0298 13329.4056 14359.0568 10287.4272 8376.4377 13959.5243 14362.5202 11781.0778 14161.2017 19658.3805 14343.1909 16801.5202 13782.7190 19527.1447 14235.2564 16429.0771 14857.5690 18590.4604 7681.6795 11166.5088 14130.6819 10285.2633 14245.0350 17279.1301 18804.6723 4932.2359 10150.8402 12340.9820 17665.4669 9596.3976 11253.5799 10616.6545 16482.2775 20066.5823 14520.1026 9934.8025 15750.4542 11751.6117 20317.7336 18696.3120 dehydroabietic acid 1473.5448 1061.6068 1128.8003 1621.3006 1440.4541 1443.1039 1427.3745 1207.1903 1541.2030 1117.4545 778.8153 1651.6162 978.2868 1287.0905 820.8667 984.7780 730.2479 938.3295 1185.8615 1126.5544 1194.8891 739.7451 1351.5891 736.2907 957.7150 983.1848 703.0231 1003.3350 1228.4683 1111.7930 851.9923 1280.3003 987.1739 1242.5609 1359.9860 949.7071 1023.7355 1266.8266 1101.3263 771.5438 1060.0609 547.8469 1208.5841 929.2746 1487.8410 734.4653 1028.6695 1198.9802 638.9407 1339.1651 1065.7444 1315.3904 1267.3311 1282.3460 1046.0636 1128.3186 1076.1887 1595.4449 1402.0904 dodecanol 258.5535 134.2077 276.2092 156.8631 240.8984 235.7301 155.7303 213.7321 218.9332 218.0399 163.2412 267.5942 218.2676 194.7371 171.0139 246.7285 166.1733 166.2574 255.6168 214.6437 336.8309 160.0369 140.5413 139.0314 175.0570 182.8313 212.8939 178.8554 148.2634 210.9488 193.9416 230.1347 251.1450 197.6999 248.5876 199.0467 222.0294 172.8354 208.4143 279.5060 191.5236 187.0201 208.5658 260.1969 276.2826 99.1827 206.5479 299.2183 183.4321 251.3956 265.6517 259.9347 222.8720 167.1722 176.5232 111.5063 178.8051 166.7497 242.5468 epsilon-caprolactam 1043.6733 657.3765 1015.2897 611.4227 845.1190 585.3633 864.3495 1274.4763 579.8478 751.4590 845.3885 660.8954 740.9907 793.1479 766.7123 639.7853 565.5991 625.1734 780.8843 801.3366 695.7893 722.7199 841.2546 516.6375 1101.3297 741.5863 1160.9816 628.1750 511.2199 1093.2189 602.0874 990.9881 737.2722 750.0455 1392.3136 963.4709 836.5107 549.8445 724.3417 503.6466 767.8761 1386.3880 1075.7606 795.9717 810.5723 961.9015 757.0031 817.5823 1520.9948 895.5969 548.0373 863.2250 611.8849 746.5642 568.7971 435.8881 1089.6201 715.3769 862.7430 erythritol 1096.2249 963.5629 1048.0816 818.6652 866.8394 1138.0414 1715.7982 911.9234 1308.1801 2201.8137 788.8469 1222.2209 1907.3234 1278.9764 1711.0891 938.8502 954.3532 2112.3801 945.2810 1561.0454 1042.4547 1120.2584 875.1440 1277.6083 1822.8027 1112.8458 1034.1915 1002.2445 1669.4075 1245.7919 1630.6535 1289.6935 1054.3116 1271.1754 1176.0535 1003.7038 1809.8395 2082.5718 928.6694 1213.5741 1314.8319 942.2153 1018.6794 1668.8490 3741.1031 898.6298 1112.1027 2523.3371 968.0653 977.7839 1092.9370 916.4209 2204.4065 1421.4832 1723.2030 1129.0984 1156.7770 1195.0397 1369.1126 ethanolamine 6662.4826 6642.8779 6270.8325 7276.3878 4810.0701 5956.6415 6184.0610 9104.1941 3765.2175 8324.4520 11441.4720 8163.4895 4168.3524 5060.1216 5309.9816 7523.6183 4427.9855 8301.4828 6541.7853 8009.4639 6798.0829 3789.8104 5508.0247 4124.0505 9106.3653 4476.5691 6135.1304 6289.3839 4138.8598 6467.7694 4577.4084 5893.3265 7263.3121 6573.5201 5380.8628 4974.0511 4833.0397 4824.1973 7687.8297 5170.4151 4446.9110 6779.4779 6174.6462 6517.7397 5005.3379 7345.5077 4202.1812 7047.4330 5778.5515 6890.4156 4954.2993 6341.1975 7183.5690 8460.3687 10581.1204 3441.0988 4628.7868 6291.1995 4943.4857 fructose 1584.9541 527.1870 1465.5485 740.8061 2002.2213 1517.3885 1118.6783 823.2642 2171.9908 3780.6562 967.5914 874.9707 715.2463 1570.0678 2215.5801 9241.1053 7913.8140 1040.8169 636.5360 3371.8581 1332.5718 843.5988 1258.8916 908.2290 1011.2518 1404.8162 938.6258 709.9686 935.7924 1926.4003 753.5742 1240.8486 830.5191 1640.5619 1420.1821 718.8976 784.9039 1666.6272 1358.7792 1017.1162 1011.0665 2210.6993 930.8622 693.4311 521.3894 2329.9393 2253.7122 677.4554 1004.9273 933.0645 3874.9586 790.6851 687.8640 1481.7067 819.1052 1115.8424 1384.2709 711.2596 767.0009 fucose 1 1381.0541 1005.3521 900.5178 1388.8684 889.5470 1410.4186 907.6591 521.6645 1446.9100 919.8558 584.5675 1198.5730 1469.6688 1170.4511 1527.7242 1015.7526 889.5609 1502.0104 903.1794 1010.7769 1111.2960 1090.4643 1292.7810 1345.8900 1119.1753 1016.7661 963.2268 1507.1837 932.9042 963.2001 942.6914 926.1747 1219.6695 860.1678 1180.5125 1090.5221 1114.9476 733.1260 1023.6818 1390.3862 1141.1244 849.7217 1121.8646 1076.6768 1369.5877 793.4619 1195.5358 1478.1804 1318.2540 1026.1292 921.4139 1502.7852 1216.6784 1224.1992 1205.7751 1191.4795 547.3284 1578.9758 1376.5592 fumaric acid 245.9411 311.8118 272.4255 334.3360 794.7673 434.8130 398.0799 762.3110 276.3761 383.5166 420.4144 342.2716 327.9611 421.9304 465.5378 302.2692 349.8787 651.3646 448.0812 280.9882 3963.2946 286.0234 310.9851 1898.7250 373.0584 314.3579 534.6004 248.6526 292.6758 2023.2510 425.5137 400.1525 3180.3410 440.4891 345.5702 298.5701 433.2573 1181.3585 588.4638 1805.6268 1652.4479 370.9909 443.4768 484.5045 754.6708 306.9535 1317.6331 421.4342 296.6510 292.4891 308.5325 353.0276 430.5481 418.4498 394.1418 263.5603 672.4081 374.6722 502.1143 galactonic acid 286.9313 250.7353 417.4669 274.7967 303.0976 167.3882 303.1673 376.0101 304.5556 371.8359 248.0536 443.0862 446.6092 229.2218 431.3351 280.9074 166.1733 471.4422 249.6023 512.5432 355.2705 354.1242 439.5655 418.7396 139.3658 460.8096 272.5043 302.0911 395.6900 378.1158 173.6791 215.1055 302.1200 493.3825 222.9485 455.2665 271.2359 406.4481 263.5827 493.8238 274.3687 227.6766 257.9630 415.2896 599.8665 250.5219 240.1246 671.1339 179.0438 116.0287 104.5873 342.1466 389.0129 361.3412 394.1418 298.6496 397.0650 298.5026 407.4360 glucoheptulose 1529.2494 228.2334 2347.1479 408.7601 1914.3526 608.1440 1224.6486 309.5157 944.0139 589.8758 1082.4986 492.8711 424.2228 1424.0150 381.9310 343.9246 787.4176 740.1871 584.4102 1191.5980 79.9051 1421.6045 487.4094 180.9877 526.8707 2253.6760 317.9216 490.7617 423.6097 597.0249 358.9367 1241.7879 635.3222 632.1193 1688.8351 488.0880 1257.7665 1532.7272 847.9600 1084.0905 432.0416 1288.8123 302.9693 966.4456 294.5581 443.7572 1935.2418 351.8975 1057.5873 1370.5896 518.7529 1134.0407 522.7361 1915.7315 710.7629 708.0258 271.9853 544.5099 579.7718 gluconic acid 187.0834 182.4260 273.6868 207.2425 182.6484 381.3281 168.6311 270.7273 233.0230 304.6718 120.3790 263.8603 291.0235 113.5966 324.9264 419.7589 125.0111 360.9835 166.4015 343.4300 243.4033 172.8058 296.0339 196.6184 444.4409 335.8126 189.2391 186.4894 332.1486 240.1367 197.8012 294.9481 232.4956 368.5195 157.1787 287.9825 200.4265 276.3467 162.4405 369.6981 193.3052 134.1666 158.0709 230.7164 383.7856 205.2057 198.4081 406.6840 149.2032 181.2949 171.5231 131.7808 361.6604 288.6576 260.5819 205.0779 318.9951 209.9811 249.9934 glucose 202592.4422 154576.6998 305149.4057 279752.2066 350458.8223 565157.9005 213947.6847 89226.8013 369967.8441 296871.0628 145142.3592 338019.9937 272978.9517 342850.8783 287114.2865 424802.4587 280040.9259 410932.5088 268726.4376 308972.5169 282860.4859 242691.7254 377722.3120 422451.5078 325039.2838 271328.2197 57417.0240 293786.3171 289154.0874 355651.6965 216355.8760 162277.8258 324522.8435 287919.4853 241374.1103 241473.3470 326000.3460 365364.5691 86496.0022 582414.6639 261541.9715 187251.8234 233312.7133 243468.6589 367761.1830 182127.7220 440909.5385 253483.1726 422115.1091 213758.7958 245388.9452 308900.3437 209571.5850 318368.6178 156159.5535 550354.3537 53193.2727 260841.8613 255547.4690 glutamic acid 12408.4665 15975.5348 7841.0631 9496.5162 12724.1755 10374.1042 12111.9502 36541.8491 9344.7626 8926.9819 23141.0292 9635.8798 10715.2625 8809.8249 9450.4181 16040.5593 16672.2153 10210.0267 9994.1158 9505.4657 17566.8364 7574.5131 12477.2807 6066.3771 11669.3363 8884.1100 34805.7946 10716.0545 7131.0850 6494.3039 9660.4158 13577.0068 6882.8647 16746.3914 9652.5566 8802.5247 8470.7211 13889.5097 26382.7927 14870.9710 3315.5855 17198.7326 8702.6836 7284.2310 9789.2197 15492.1726 11626.7130 6748.2147 7943.7529 12288.1696 8773.8267 7121.0016 10350.3772 9223.5463 15907.6390 6876.7392 52886.8695 10772.8558 5277.5194 glutamine 101966.7786 77002.2545 110971.7902 117886.6419 70645.4359 115508.7268 64953.3737 50457.3892 107981.7559 119567.6322 71849.8179 131414.8810 120563.2132 82695.3089 56055.5062 100411.0387 113284.4710 88243.9651 47527.6844 110559.7411 57563.6584 107566.9397 59438.0254 59509.5630 26121.7396 66530.0813 46996.5750 55098.3622 67022.7639 89706.3038 62657.6189 43629.7780 60560.7550 32332.5968 104761.2843 62137.5235 117632.3686 35166.3089 79145.3132 63822.0320 52435.6016 81593.6089 109717.7008 148145.5948 46989.5447 88121.2973 89468.8130 35484.7573 60171.8878 120923.7110 43457.0596 152122.2451 63717.0720 97207.0201 53554.7216 115914.2666 50504.4798 63705.6005 56248.5063 glyceric acid 2868.2623 1770.4162 2614.5285 1943.0417 2212.5138 1132.0986 1959.0692 3141.0696 1917.2912 3119.7227 3704.3886 1949.0814 2012.5396 2604.6086 2344.7906 2405.3362 2462.8716 1671.6841 1958.7264 2855.4123 2266.8472 1788.4977 1764.2424 1753.9349 2834.0545 2422.5151 2653.1317 2555.2326 2664.8904 1351.9297 2070.6405 3306.4248 1515.5730 2042.8985 2295.2551 2422.4412 2509.5321 1782.4839 3424.5323 1493.9731 1095.6932 3157.9967 1781.5913 1698.3294 1624.3698 2824.9980 1654.4181 1411.8045 2019.5089 2109.0642 1589.7266 2239.0654 1374.7149 1390.3331 2148.1664 1299.0869 4334.1361 2314.9391 1973.3519 glycerol 14357.0771 14810.2586 18971.4125 18990.7424 15116.3758 14961.9265 12241.8790 26491.6928 32598.2864 10827.0440 22494.4483 18005.9770 7923.6753 12626.4690 35532.8881 18387.1506 8043.3987 49724.6294 38047.8095 17322.4007 28870.3395 11972.1233 12044.6924 42010.5250 12360.2167 10081.8418 24203.6761 8170.6371 16742.2125 97965.1479 13497.7583 27440.5078 39080.3985 8359.7556 23329.3341 21520.3412 11313.8974 29394.3658 9770.9506 24829.6012 53614.1399 9302.2162 15035.4008 41875.0353 40307.1606 8079.1180 30250.6173 22950.2515 11951.1748 24297.1450 15514.4767 23681.8640 23146.2678 24807.9442 22851.8203 13462.6265 24133.6584 14057.4136 20835.6169 glycerol-3-galactoside 326.8705 497.4524 591.5166 533.5636 1192.6446 408.0705 328.0473 362.5529 634.0392 658.9867 458.7168 1235.9117 512.6491 359.0465 547.2445 509.4784 535.8709 614.9247 373.9022 512.5432 323.3085 1459.9112 307.9949 252.5600 483.5313 721.0644 358.6080 451.5008 504.4807 421.8976 370.5153 428.3323 2634.5358 1487.9515 282.0299 546.3198 1799.0381 373.2105 486.2999 2111.0296 223.5927 445.1891 418.2294 407.5991 539.6649 500.1888 1062.2463 554.1859 277.3424 1880.6326 460.1840 559.7663 925.9318 1957.2650 552.9193 993.4194 295.4902 397.3172 505.3057 glycerol-alpha-phosphate 441.4328 212.1606 474.2223 287.3916 322.8434 233.7491 433.0962 1604.5736 242.7774 388.3836 295.4756 343.5163 259.6825 246.4641 252.7205 242.4562 529.7728 231.1661 301.7281 307.0056 315.9326 310.7100 306.9981 197.4411 326.3199 380.5877 1007.6980 294.4570 340.8133 165.8402 416.8298 417.0604 252.3883 385.8616 361.1766 296.4526 363.6481 248.8070 1462.9863 159.8453 152.3281 291.7107 240.3996 326.8483 320.3588 737.8854 184.1634 450.9346 403.7263 589.8128 292.8444 368.7446 297.8380 415.3347 573.4670 293.1913 1207.9841 335.5581 313.8215 glycine 22134.7031 35971.6743 30698.3233 28316.6556 19824.7551 25768.8628 25024.6676 37568.5546 42969.4338 21987.9615 29837.5643 36564.5670 57235.3738 44606.9651 49485.7222 20004.2372 62811.2296 27692.1068 25326.1120 45112.9118 22383.2719 37975.5682 85252.7795 56139.9020 25014.4613 42746.1509 97547.0595 34882.2516 55088.5220 31440.6565 29589.1241 83691.0596 17064.1832 32926.5635 38270.2298 72663.7083 72711.6234 14800.2194 39989.9959 14403.0440 26496.1781 23509.6439 18724.8206 59078.7918 47406.6562 36359.0236 53744.1679 27380.5782 43727.9418 57584.1008 30861.6138 21054.7101 75139.2609 27245.9592 75357.6763 27681.6241 51615.0864 35229.4822 50683.7604 glycolic acid 801.9363 674.2529 1206.9965 991.5581 992.2250 651.7243 805.3747 594.4918 915.8344 788.4479 801.6144 1038.0165 826.0591 658.2519 734.4097 971.9609 793.5157 63.7700 604.4586 896.3002 921.9823 627.3788 758.5246 634.2795 680.6830 706.1394 535.5465 562.7401 756.7210 1219.2575 858.7465 900.8129 411.5297 574.0233 805.9589 763.3654 768.1017 859.4288 661.0001 504.5396 769.6577 912.7393 945.1325 815.1981 766.4961 671.1935 520.9484 610.0260 493.2482 742.1005 806.3679 1022.8128 887.4357 802.6344 636.9780 789.9010 719.4179 1280.4732 779.7665 heptadecanoic acid 3777.4037 1522.0918 3149.2898 3374.2746 3189.9295 1978.9441 2947.8187 2412.7975 3857.3429 1713.1707 2948.3723 2468.0896 1558.0952 2827.7449 3074.4499 2992.7851 2135.8608 3269.3494 3071.4113 3083.0647 2901.1710 2644.8654 1885.8456 3421.4893 2000.4091 2502.7370 2450.6459 1840.9017 2559.9507 4482.9934 2573.3449 3940.4693 3258.6684 1600.6751 3297.4087 1968.2335 1601.0119 3294.3190 1172.8410 2344.1001 3490.1838 2682.3152 3092.2628 2755.7798 2687.5741 1685.2515 2936.4395 2792.0014 1865.9174 3210.1287 1711.0479 4779.1713 1879.2160 3139.9307 1992.1908 2422.7269 2007.9902 2110.1046 3592.4578 hexitol 874.4574 662.1983 910.6076 571.3482 939.8987 446.6986 578.6903 155.9452 404.2677 1400.7117 626.5177 916.0433 1056.6393 789.0909 369.5800 532.9764 452.0219 272.1611 1230.9703 1125.2536 1365.7631 440.1015 705.6970 506.7654 1198.2060 1045.6833 1088.1246 515.8451 815.4488 712.4497 1861.2607 2910.9689 445.0985 346.8418 345.5702 1448.3827 714.0945 660.9530 437.2613 781.3667 1001.2676 506.1739 300.7739 576.7911 866.4739 598.5165 553.5076 787.0283 1063.7309 458.0718 1054.2398 714.5182 1060.6680 489.0567 525.8338 389.8820 551.5257 1043.7298 939.3368 hexuronic acid 1067.8470 617.9982 665.9291 1011.0229 758.2376 7979.1659 1021.9228 592.1170 701.2365 1330.6274 512.5225 14474.9784 1249.1625 574.0687 719.2085 886.5138 547.3048 1096.6156 678.6376 875.4863 1644.8164 669.0905 9332.5435 1067.0045 1157.4160 445.8846 351.0385 1106.9403 1192.8465 1196.7032 1190.6665 446.1795 2139.7056 742.2415 545.1092 924.2969 892.9182 1089.2430 515.9274 2002.9777 2716.0721 546.8305 870.4879 558.8465 1895.2772 773.7964 1269.8117 4899.1723 427.4232 744.5178 778.1293 1326.2714 1487.1639 797.4427 1209.5111 610.5553 862.1262 831.6900 668.0674 histidine 21451.5333 19756.6551 22391.8666 22330.6673 18580.7715 15854.3332 17380.9802 19032.4439 14400.8189 21324.1079 13823.5161 17495.6811 20741.0231 16248.3761 28099.4839 18899.8333 20917.2577 13463.4336 17638.5619 21303.0665 9690.6488 16965.6155 13438.1449 12426.4477 12875.1904 18811.1048 15033.1511 14671.5939 17611.5752 12735.2039 18524.8025 12257.2549 20899.7391 12969.2837 17900.5374 15134.9639 24568.4516 15388.9994 19601.1563 12346.4868 13380.8194 23642.7941 16000.2922 21861.6652 16805.9381 18832.7498 19655.6263 12121.5004 20711.1569 19693.4627 16517.4687 21013.6041 21611.4904 17195.8967 14264.7587 14156.6165 16957.9475 19929.6802 12034.7868 hydroxylamine 1760.4761 933.0246 2078.5060 1937.3168 2174.9968 1341.0862 1409.8664 938.0463 1068.6541 1714.1441 1538.4795 1445.0086 1393.5550 354.9895 1353.8600 1675.8315 844.5874 1163.8018 1589.8363 1946.1033 1673.0906 194.0873 1108.3828 762.6162 1182.9097 804.0847 1093.8018 1836.5394 1100.4226 1938.3408 630.0691 782.4579 1758.0149 876.6428 1140.3817 1100.0509 1173.7553 1924.9307 1164.6679 2085.1328 1228.4235 1463.6354 1834.2816 1970.0621 1408.2888 1627.9649 1312.5457 1502.4128 860.1125 1069.6400 1175.5610 2312.8143 1148.8037 1563.7353 1128.2543 910.7644 1069.4731 1501.7769 1870.1631 hypoxanthine 12264.4753 11550.6998 2054.5427 1922.4320 2073.3061 961.7391 2006.9863 3293.8485 1634.4122 8212.5119 14541.2300 4154.5553 1901.7268 1884.4871 2619.3629 1542.3204 3980.5371 2430.0911 2763.6687 16580.9041 2339.3765 1350.9499 14303.3214 2152.9304 13538.8775 1447.7256 2832.9088 3635.9990 4245.7250 784.0927 3939.6202 15202.0394 2038.9989 14574.2943 2225.0263 14671.2274 4593.0079 1811.9229 3194.6636 2434.2921 1434.2001 26628.0005 1749.7575 2181.5522 2560.7206 14089.9339 1349.1749 2967.9502 11524.6293 14432.2842 1617.9652 8969.5604 2506.2967 3222.9976 9463.1399 1895.6064 5725.1226 4233.5903 2970.1339 indole-3-acetate 1085.7145 1038.3013 1379.7850 1530.8466 605.2079 6778.7253 872.6428 671.2770 440.0341 1060.0244 1573.1340 1611.7882 2045.0000 1001.0704 802.8153 1507.0735 824.0063 1015.7644 509.2288 3357.5485 456.0739 699.7359 700.7132 619.4714 1392.8082 1285.4162 340.6303 9624.3824 1375.7689 537.3224 4560.0405 1172.2779 428.9358 583.5614 997.6947 655.3720 634.8840 532.7509 835.7003 839.4111 376.8116 2019.6136 1300.7921 711.3757 638.5676 1003.7977 417.1657 3051.1834 984.7410 687.7121 1221.5794 689.1292 1257.2006 907.5064 1979.1150 1993.0769 325.7108 1283.5612 778.7027 indole-3-lactate 967.9991 521.5616 860.1584 1049.9524 574.6020 472.4506 775.8873 578.6598 449.7885 934.4567 437.7416 520.2529 1447.2824 873.2741 780.9635 1210.1447 650.2103 721.9671 1197.8905 1051.1039 322.0792 884.4593 598.0483 774.1336 636.4938 1171.6130 589.4797 884.4617 846.2567 359.5416 1058.4774 637.8018 673.8643 932.1375 1034.4812 512.4395 1787.0365 804.3494 580.2907 703.6765 530.9213 746.0475 727.7850 639.5973 1075.0296 1006.3628 426.3230 1419.1796 761.8139 562.0142 1097.1205 778.5951 1545.9211 1057.0269 501.5501 458.5013 635.4718 538.3340 824.4462 inosine 6592.0635 7471.4295 296.3889 212.9674 229.0510 90.1321 112.4207 118.7400 281.7952 2843.2793 6095.5523 596.1749 146.6311 258.6352 194.7658 84.3790 178.3695 548.8772 148.3580 8616.9707 165.9568 160.0369 7163.6217 395.7048 3349.8779 208.0173 140.9831 1500.6402 222.3951 145.9394 183.3279 13657.7888 699.9734 5765.3786 425.8317 4292.2101 423.6561 202.2744 153.2458 137.5205 495.2890 8443.3468 210.7613 356.3287 183.8301 6609.3324 51.8913 179.1095 5297.5906 4280.9774 89.9451 843.8810 168.1670 241.9325 1661.5600 38.2084 56.2439 255.2712 122.3372 isocitric acid 346.8401 231.4480 387.1974 295.4065 319.8815 388.2613 251.5644 220.8565 282.8790 391.3038 265.3809 453.0432 465.6376 521.3274 323.9763 269.1584 156.2639 859.7558 371.8974 401.9692 231.1102 266.4444 292.0469 361.1526 550.6649 317.1564 249.7956 390.4282 361.0310 427.2045 374.3749 196.3190 566.9412 247.1248 343.3407 320.8041 414.0548 283.9439 320.7945 351.8383 390.1737 313.0554 416.0339 353.7652 342.9344 442.9022 301.1733 520.4712 256.2784 503.9999 244.7342 418.3135 422.4437 730.9891 278.3276 226.1316 229.1728 291.2974 421.2654 isoheptadecanoic acid NIST 731.5173 590.6745 823.5828 1061.4023 676.2927 766.6180 510.5006 338.8049 813.9546 498.3769 1125.3608 812.7395 550.7061 534.5127 534.8935 844.8583 528.2482 1061.3144 736.7778 848.1680 700.7066 757.6216 699.7165 847.3513 479.2824 617.5221 1029.4605 610.7257 763.4603 1336.0090 705.3300 557.0199 742.2453 441.3562 847.2044 652.1957 591.6783 543.1970 540.4468 952.8209 587.9329 593.5855 654.2381 810.0711 566.5406 396.7310 728.5137 559.4539 659.1270 1093.8127 698.6430 974.4528 727.3731 675.9573 557.5893 596.5195 347.5368 775.0774 1066.9929 isoleucine 38131.3879 79239.5848 31284.7950 36102.5622 40125.3834 29218.6437 35378.4315 52765.6954 28341.0111 23730.3340 43750.4526 32177.2671 43255.0511 40577.3273 32674.1057 41586.0418 66062.2811 25280.2357 45713.3063 32510.0718 48274.9939 64064.1391 46416.5208 35699.8146 55862.7410 71446.0053 38265.0846 57655.7760 35615.9522 23366.2268 39779.2610 33436.2207 46035.3742 42818.4929 37939.1512 42660.5878 40297.7334 31031.5540 58427.5060 37657.4100 56982.2831 37515.8217 29744.7803 36762.1025 42632.4497 35733.1463 27913.4719 44120.9971 44660.9005 40642.6949 54250.4666 30747.2516 28590.4224 31235.2494 41743.5425 45320.6669 39252.3473 46104.2406 48959.3381 isothreonic acid 1 552.8421 523.1688 621.7861 416.7750 481.7968 609.1344 654.2517 590.5338 571.1772 930.5632 469.6603 609.8658 888.7411 662.3090 858.8698 450.7335 407.8107 906.4445 501.2094 614.0112 517.5394 543.9553 416.6403 547.8990 724.0223 548.4940 619.7579 590.0046 795.2310 606.3119 608.8416 513.8109 614.1863 664.2021 546.2239 519.8508 900.1191 1065.5018 622.1778 652.7761 508.6511 481.7800 569.7140 680.6135 1076.1046 465.9879 590.1368 1410.7509 358.0876 387.9711 629.6154 454.5835 917.8273 726.8358 906.8998 506.8466 504.5159 616.5623 598.9203 lactamide 636.9245 428.3395 495.6631 391.5853 451.1909 409.0610 633.0577 767.0606 469.2974 526.6053 752.3684 448.0647 620.1040 595.3681 449.3865 348.1970 576.2708 603.5372 288.6966 395.4648 420.4239 362.6368 670.8108 276.4175 337.3672 251.8595 932.9486 468.9501 371.6213 267.9978 280.7812 371.9728 329.4724 619.1127 460.3887 513.4983 507.6672 276.3467 776.4453 293.7939 259.2250 759.2609 526.9031 465.2782 332.1842 555.7653 438.5327 693.2592 775.8565 552.3452 258.3306 350.6096 390.0260 517.0918 713.5648 279.9353 693.3946 610.3863 547.8578 lactic acid 251631.4250 228239.8353 178722.5106 186098.0542 189829.9287 155185.6640 262825.8172 455896.8119 151498.5227 217780.0079 325187.3182 188451.0254 196801.3041 220963.7154 269351.6428 130115.6595 220635.4872 240281.8078 189774.9274 257385.1692 191980.0746 212857.6096 307540.3492 137297.2336 229953.5683 131118.0462 528262.7353 175310.9879 197178.7840 93244.6712 145578.7607 329448.5968 131136.2273 370649.0692 180913.8134 364575.2887 185074.0945 138790.6362 431158.0109 153128.2273 90759.9217 307593.1471 237394.0172 128602.6299 146169.6274 351869.5721 151540.0150 236996.6677 262156.1336 291087.1219 175735.9103 171512.1642 315517.8314 236192.5620 337974.7513 122730.9640 645846.7173 212113.8859 201255.2938 lactulose 379.4220 106.8840 524.6714 396.1653 259.6569 306.0529 336.3407 248.5625 264.4540 249.1885 301.8593 555.1024 409.6716 438.1585 353.4287 166.6219 257.6449 325.6823 277.6700 1274.8538 326.9964 311.5612 260.1510 180.9877 481.8318 234.1360 227.0869 441.6855 513.1454 303.8193 407.1809 286.4942 354.3382 453.4957 279.8004 239.2796 279.6370 489.0672 326.9243 240.2144 169.2534 383.1879 239.3018 211.4901 199.9555 273.6076 499.5813 517.3104 242.2358 453.2373 1318.8456 332.4746 259.3419 258.5459 439.9071 218.3339 276.1826 423.0502 303.1834 lauric acid 3488.3704 1509.2336 2287.8701 3434.9588 1719.8567 2038.3718 1996.8500 6825.1770 7717.9372 5118.0974 4857.1082 3348.0388 1527.8735 1806.3894 2267.8343 4799.9916 1170.8359 4438.8450 3489.4200 3619.0236 2677.4366 2068.5623 1525.0231 3468.3816 2570.6192 2205.1697 2411.8519 1973.9526 3244.4656 8630.3262 7676.6149 4255.1433 5332.4795 1213.9465 3386.5882 2245.6284 2705.1580 2694.1432 1648.9245 2639.6800 3826.0182 2380.4404 2316.1784 4072.1453 3907.7327 1591.1989 2603.7244 2567.5877 1317.3763 5757.9266 2280.0026 3672.9377 3631.8002 2891.7682 4324.3523 2479.6497 3024.5772 1890.8595 5953.0334 leucine 75421.9513 133481.1825 70667.9439 66269.5156 82799.9459 47293.5938 71828.5457 100841.1596 59671.2190 51842.8807 90713.7465 50160.8408 77268.9858 72509.1390 60978.8063 79729.6331 97110.0134 25925.9066 101725.4638 68263.2154 96009.0916 103358.3093 81207.9796 53582.2174 108560.8586 132350.2920 87040.5068 71428.7307 74720.9083 46701.9389 84706.1767 70000.3944 105741.9875 83834.2753 77484.6465 90264.5226 72310.7703 70053.4222 113268.0392 71074.9010 124349.5999 66725.5124 74926.7251 76364.5808 65224.1971 72131.5009 68256.4465 72300.1931 94140.1862 83110.4254 109120.0899 56544.8631 56824.2496 65718.4165 91007.5354 82380.5133 88266.7842 90127.1975 71889.5803 levoglucosan 199.6958 134.2077 152.6088 219.8374 260.6442 240.6824 209.1763 124.2812 421.6090 534.3924 163.2412 200.3845 324.6032 242.4071 506.3912 242.4562 110.5281 297.2136 163.3943 411.0753 1127.2770 293.6848 316.9656 705.0292 197.1516 288.2392 193.0238 266.1019 152.1144 952.5864 231.5721 255.4965 345.6352 143.9394 157.1787 260.4548 217.2288 202.2744 328.9676 225.9266 835.5774 133.1502 184.4161 310.1854 737.4703 226.5813 494.4940 356.1119 166.7565 319.0791 453.9088 362.6996 220.8459 125.6388 270.8558 174.6671 249.3199 199.6879 148.9322 linoleic acid 1675.3427 757.8313 1055.6490 2834.9860 3346.9084 429.8607 847.7628 2937.6284 3831.3310 247.2417 2888.1828 1328.0139 369.3760 1309.4041 2873.9836 1623.4951 991.7041 2386.8187 3037.3291 1974.7225 2154.9800 831.6812 776.4660 2234.3748 530.2699 767.7050 2832.9088 570.3742 1746.4275 3587.4561 1115.4056 1790.3539 2351.0652 854.0980 2800.2335 517.7333 1290.1708 2727.3808 35.7573 2163.7160 2841.6759 720.6372 2330.4487 2487.8924 2274.7627 404.4262 2033.9371 1079.9251 791.6545 1628.0284 681.9090 3386.4050 1009.0022 2075.6354 2216.3473 1518.9804 2145.6618 1680.8784 1968.0328 linolenic acid 2668.5665 1417.6188 1524.8263 3021.6188 4539.5530 731.9518 1740.6782 1165.2355 1545.5383 427.3193 4634.5896 1941.6136 496.9786 2370.3155 1120.1410 3057.9386 794.2780 3396.8893 5242.6505 2073.5887 3049.9175 1237.7323 1110.3763 3623.0437 903.3283 1002.7739 3479.1602 947.7154 2471.3778 1233.8514 2075.4649 2899.6970 4736.9427 874.0414 2737.8079 1111.6972 2265.8999 4728.2831 621.1562 3066.5294 574.5708 1198.3515 3465.4859 3518.4258 3063.8344 371.0802 718.3390 1862.7390 1111.1249 2239.5966 992.5333 5365.5357 1758.6625 1970.7634 2261.1786 1957.2078 2823.1067 2319.0564 3511.6089 lysine 51688.6308 67561.1064 42952.4281 65866.4805 46033.3184 38109.0350 39143.6040 45480.5987 26852.9156 44361.3865 33855.6677 35165.6095 43043.4994 32347.6566 31325.9462 52041.5642 49835.2273 34513.2155 46543.3091 46662.2494 25288.1309 40088.3960 18592.3244 28345.9572 43770.2086 43840.3405 39049.4806 44578.6124 45236.7072 23814.6588 49565.1117 18905.7988 56360.9145 37452.8495 36856.7361 31201.6361 29793.9432 30786.5456 45219.7634 32754.8920 34236.4045 41096.6464 49919.6823 61475.6794 29029.0248 47412.7687 28238.0472 36213.8385 48322.5222 36696.5089 48465.7443 45937.1097 26884.4387 41703.7616 36855.0631 34719.7745 39163.3644 63502.8246 43750.9658 lyxitol 1901.3142 1117.8615 1603.0226 1150.7112 867.8267 1721.4238 1408.0234 1133.5715 1222.5577 1992.5343 584.5675 1425.0946 1883.8177 1136.9806 2222.2306 1536.9799 770.6478 1743.4253 1169.8228 1455.6749 972.3840 1418.1995 989.7699 1256.2188 1503.2811 1775.1429 1125.9724 1503.9120 1824.4102 1156.9015 1600.7421 1228.6374 1652.3351 998.9045 1628.6390 1286.3925 1957.4591 2303.8391 1066.5906 1515.4049 1442.2173 848.7053 1085.6400 1498.3752 3308.9412 1193.6129 1206.7281 2851.0022 848.7028 820.6617 1406.6989 1120.7417 4198.0976 1373.7197 1725.0710 835.9071 809.2402 1220.7727 1124.4382 maleimide 2050.5606 1453.7825 2463.1810 2016.3208 1396.0261 1782.8325 2149.8159 2154.7358 2405.0137 2163.8514 2467.7685 3913.0982 3053.5084 4261.9024 2563.3083 3260.8755 2404.9396 3507.3480 3000.2396 5556.0208 1814.4612 2280.5260 2396.1801 1502.1975 1923.0781 2179.0509 2603.9295 1713.3037 2845.8873 2649.4637 2085.1137 4753.9250 1423.5694 2433.9626 2679.8413 3914.2331 2454.3248 1874.5995 2046.3419 1303.7661 3617.5692 2255.4215 1704.7512 2882.6738 2723.0500 2078.5624 2206.9082 3120.7200 1537.6704 3043.3374 3165.8569 2155.6445 3163.7690 2704.8675 3821.8682 2185.6787 2311.8750 1833.2177 2661.6314 malic acid 255.4004 368.8702 219.4539 195.7927 1604.3440 220.8731 325.2829 868.3854 252.5319 402.0111 368.4325 292.4867 324.6032 396.5740 239.4195 240.3200 251.5468 616.0634 221.5346 277.0856 12888.0834 284.3209 365.8062 5488.0392 512.4242 271.4486 738.9785 218.1163 254.1658 4171.2138 239.2912 365.3975 7105.4140 465.6352 288.7183 278.4537 279.6370 3190.8076 678.3680 3868.4349 4504.8135 242.9228 186.6115 438.3613 1040.6287 415.5415 2953.7366 410.8983 365.9866 338.4172 243.6884 297.4136 375.8432 466.2132 495.9462 183.2446 987.2059 319.0890 254.2486 maltose 1 739.9255 572.9944 2096.1632 567.9132 1289.3989 737.8946 756.5361 853.3450 3527.8592 761.1929 861.8038 1196.0838 1124.9179 620.7245 1595.1797 748.7303 1043.5380 1513.3979 1193.8808 1584.4611 667.5152 1014.7021 1172.1746 784.0056 2442.3006 857.2551 1912.2607 595.4575 1231.3565 1195.3765 1100.9323 659.4063 1474.5444 3906.3063 1144.8407 923.2381 734.4972 20537.0256 601.7451 1743.1175 4802.3432 1272.5497 3210.8160 1321.4925 1176.0824 14236.9980 2145.8596 1509.7879 611.7330 1243.6831 1428.6622 1731.2860 1181.2215 1678.9907 2274.2544 995.7587 794.9694 828.6020 915.9331 maltotriose 139.7871 47.4147 147.5638 123.6585 96.7543 117.8650 115.1852 57.7868 100.7960 109.0200 87.5483 88.3683 101.8582 89.2545 97.8580 147.3963 131.8715 110.4587 182.4402 98.8662 125.3896 108.1100 110.6389 83.9125 124.0696 96.0797 128.6826 135.2321 78.9455 42.4551 167.8898 94.8718 195.1968 133.5341 175.0146 81.5245 158.4210 1402.6259 68.4498 148.2364 159.4545 157.5441 136.1166 202.5178 142.9789 558.3304 202.4780 187.5382 112.3412 164.3741 145.3763 175.3048 83.0705 84.1053 153.1736 99.0300 108.2904 143.0754 132.9752 mannitol 9113.4858 2966.2306 2106.2531 1233.1502 2080.2171 1221.2403 42611.1382 1760.5189 1481.5925 2315.7006 1439.0756 1762.3877 3504.5949 1691.7785 1912.5054 4397.3221 2344.7208 1865.2714 5096.2974 11750.7694 1523.1148 1857.4497 17109.1646 2839.0381 2292.7374 1905.7367 1632.1869 2192.0690 2898.8385 1804.3418 2337.9132 921.4780 2449.2853 11188.2508 2023.2579 15047.0869 8413.1135 1807.1747 4556.5077 2173.5389 1460.0335 5725.4572 19487.7324 7476.4947 12845.5289 394.1659 1710.3793 2206.2079 2539.9647 1792.4024 2197.3787 4347.5589 6073.2614 4928.9851 1365.4866 2392.3161 1550.4841 512.6010 2212.7072 mannose 9548.6124 10659.4644 15505.5541 17573.2493 17405.8980 23037.1672 15814.4620 5853.0920 18740.4651 11942.5517 11391.3141 19108.7139 23947.8786 29914.4572 13982.2865 20723.0611 10657.1983 22548.3760 13077.5562 13878.9947 19145.2701 12202.8148 11126.6883 22129.8540 12517.4282 10826.2265 5726.3740 14199.3721 14274.6857 21143.9675 13040.4034 11781.9563 18714.0317 11458.7874 12753.7706 12077.2671 10981.4534 18721.3041 2847.3065 31110.8965 17132.9006 8867.1912 19734.7183 22721.7249 14589.2270 5219.0641 26157.3062 18016.3109 11849.3656 9339.1056 6212.4843 14180.3442 16988.9230 12600.2178 9812.4504 17645.2809 5782.2060 19355.3200 17472.9402 melibiose 138.7360 122.9567 224.4988 115.6436 256.6950 171.3500 121.6355 114.7820 138.7299 182.0244 153.2096 164.2904 111.9321 187.6373 147.2620 108.9451 159.3130 112.7362 180.4354 165.2106 103.2620 165.1445 79.7398 128.3367 128.3185 166.9735 110.7049 136.3227 115.5299 173.8006 159.2058 116.4763 119.3560 145.6736 186.1620 112.2285 199.2264 117.7560 92.9691 147.3434 132.7303 66.0669 177.8298 108.9494 87.0774 126.5435 167.8838 108.5193 119.3625 161.9568 140.1470 307.0856 109.4099 244.0092 106.4743 146.5956 113.3272 132.7822 192.5481 methionine 4454.2674 7180.5123 3165.6858 4208.9695 4092.3113 3410.1624 3887.7296 4254.0595 2201.2541 3240.4234 5760.8623 2407.1030 3597.4986 4896.8265 2997.4936 3071.8237 6423.5899 2532.5786 3062.3896 3438.2025 2609.8246 7691.1358 2969.3097 3223.2256 4744.3857 6715.3200 3726.1171 4856.3597 3179.9613 2654.7706 4098.8260 3501.8044 3571.9780 3530.8500 3343.1132 3708.8338 3624.4797 2971.4396 3659.5091 2173.5389 3464.3504 3621.4812 3923.2330 3620.9665 4048.5616 3450.8752 3690.3901 4634.7223 5200.1697 3240.3445 4937.5654 2571.5400 4740.0817 4154.3858 5164.0052 3030.1631 3770.8579 3717.9013 2856.3071 methionine sulfoxide 733.6193 770.6896 805.9256 968.6584 934.9623 423.9179 693.8754 315.8485 376.0882 739.7782 611.0144 420.6829 700.6951 615.6532 262.2213 994.3908 662.4065 499.9110 1439.4735 672.5504 1437.0631 597.5847 760.5181 1196.9865 1621.4021 869.3816 852.5220 1402.4879 826.0390 1221.9109 781.5558 1063.3162 769.5978 1650.9672 312.1279 876.6527 555.6735 1491.8925 663.0434 760.8279 989.6871 633.2256 652.0426 710.0940 1216.9335 198.3655 688.8321 815.4751 681.0686 807.3667 825.1936 465.4644 1343.3102 588.7370 712.6308 477.2156 401.2623 494.0733 670.1950 myo-inositol 12684.8875 9888.7749 9416.3386 9785.0527 12305.5651 9367.7943 6836.4697 8785.1792 8019.2413 16599.2611 9273.7390 8738.5059 10781.3025 5781.2574 11136.8052 5718.5480 5247.4182 11272.4799 10180.5657 10292.4928 10445.4450 9909.5198 8286.9557 11347.9258 13882.1932 12624.6897 15369.0505 8722.4714 13048.1429 6093.6339 10649.4216 12121.0527 15470.2828 9083.7879 8309.2917 11915.2770 7701.4193 18077.4447 7026.8296 11105.2300 18203.6512 7606.8385 7824.5117 10014.3756 16820.9885 12727.0263 16346.7901 18745.3920 8119.2861 7442.7607 10757.8473 8136.5604 12394.7211 10247.3465 10417.6729 6398.7439 8142.7697 7058.0424 7943.4061 myristic acid 15078.0841 6049.7925 5371.5760 19493.3913 7557.6942 6873.8097 7073.2904 4356.9676 15617.9575 5109.3368 15972.0980 11959.5930 5123.1334 7664.7302 10717.8211 19140.1533 4780.1510 20374.5035 21488.8527 12102.0046 7383.2344 20554.5285 14148.8256 19142.7350 8120.6072 6711.5888 12293.9157 5928.4014 11204.4778 47015.0453 17836.8404 16801.7103 17730.5877 3052.2082 12024.7289 25750.0845 17937.5740 10764.2276 5303.3255 9882.7260 21162.0229 7682.0531 9479.8658 11299.9789 16690.9099 22853.0708 13060.3385 24362.0559 4934.2370 16572.7729 26039.0944 19218.2413 11292.5178 9596.3093 14257.2868 7360.9727 13779.7489 8254.1114 22494.0835 n-acetyl-d-hexosamine 265.9107 163.1387 215.6702 148.8482 164.8772 115.8841 106.8918 106.0744 140.8976 155.7428 167.8010 146.8656 177.9721 178.5090 243.2198 135.6473 149.4035 231.1661 103.2491 195.1307 165.9568 130.2428 121.6032 140.6768 260.0362 118.4672 211.0016 172.3119 171.3694 172.4739 210.3447 212.2875 216.3328 158.6801 129.3101 199.0467 207.6275 169.0368 143.0294 136.6275 155.8913 227.6766 140.5075 187.1367 226.8312 241.1167 141.4293 178.0559 167.6342 197.0071 128.6424 169.2598 179.3106 112.1404 284.8655 159.8516 129.2770 125.5770 140.4218 n-acetylglutamate 297.4416 479.7723 343.0544 345.7859 339.6273 187.1974 279.2088 339.5965 237.3583 402.9845 181.4804 363.4302 338.0350 197.7799 538.6938 436.8484 180.6563 579.6234 694.6763 448.8006 371.2515 188.9798 960.8642 598.0819 463.1363 411.3705 312.2445 631.4467 452.4922 704.4893 519.1074 458.3907 390.3937 504.6549 170.5556 732.6614 226.8300 615.3700 264.6044 335.7644 288.6216 271.3824 138.3121 238.4070 784.7716 207.7707 545.3678 539.4357 313.3267 282.8201 449.7253 268.3977 881.3574 191.0540 444.5770 148.9349 272.8248 200.7173 502.1143 N-acetylglycine NIST 184.9814 273.2372 230.8050 220.9824 233.0001 181.2546 91.2266 147.2376 157.1550 163.5299 114.9072 113.2608 167.8982 221.1077 113.0592 184.7794 165.4111 267.6061 465.1223 251.0681 379.8567 142.1605 466.4777 165.3569 183.5550 244.3970 361.4466 142.8662 162.7047 189.7212 247.0102 135.2628 477.4241 206.3709 120.3922 271.0424 194.4257 147.1950 122.5966 401.8457 338.5068 141.2815 305.1647 448.6153 165.5546 102.6028 254.3693 215.9850 223.8048 293.6978 184.0736 216.4107 184.3759 178.5939 423.0954 112.2860 97.3775 153.3686 461.6899 N-methylalanine 12418.9768 27078.6078 11855.5563 13507.4031 24871.7745 11960.8251 12242.8005 12977.4939 11570.9448 12244.3033 13114.0099 10091.4123 10989.4962 14340.5611 12601.8243 12545.7724 11443.8537 7252.6946 25156.7032 8259.2312 37524.6802 16062.4285 17833.7998 14948.7575 9554.2054 15593.8332 19497.3006 9199.0556 14723.3269 7961.6583 20758.5083 24508.8738 19135.5077 12745.5707 15591.9054 9873.9891 13534.1912 23131.4561 7296.5422 22765.0072 29897.2812 16807.4134 19547.0090 15496.4548 18853.8695 10830.5839 16913.5250 12121.5004 22195.2897 12896.1119 14763.5401 15745.9974 6083.3919 12739.3549 10478.3820 15726.2815 8518.8481 22339.3167 15988.9371 oleamide NIST 9234.3543 4220.7107 3610.8997 6529.8567 3840.5527 4087.6387 9488.4929 7399.8788 3255.8185 8482.1416 3377.9063 6275.3948 6694.6605 5823.8562 8042.4037 7887.8366 3930.2278 3982.2065 10192.5948 11363.1098 6437.8952 3008.3535 7325.0947 5191.0550 6960.6418 6179.8854 4029.8458 7250.1863 12046.8835 6567.2736 7844.5046 16099.0950 2910.5467 12683.1392 5122.2425 9960.8073 10621.4057 14858.1478 7285.3042 5468.6739 4470.9628 6685.9679 4009.9525 3738.8882 9115.1762 3526.1173 2130.5974 10615.9268 4607.7453 5425.5526 9659.6809 1003.4688 11675.4524 4092.0856 9132.5090 2636.3823 4042.0037 10618.4579 4555.1982 oleic acid 7940.5357 4261.6963 3962.7827 9037.3767 12954.2138 1529.2741 4194.5829 12445.5386 17707.5773 786.5011 15801.5611 6012.7791 1465.1915 7074.4334 10726.3718 9841.3712 1850.0122 10701.9664 17054.1517 5948.8839 9373.4869 3462.9264 2485.8874 11522.3321 2433.8027 2563.3698 10488.5750 2112.4565 7106.0535 25272.7262 6234.1137 9591.4499 14597.4918 2392.3416 8862.2040 2261.5098 3354.4440 15740.3681 1361.8441 9790.7480 14364.2709 3645.8752 11221.9393 10682.1715 8934.5712 1019.1881 10935.8459 5157.3007 3035.8459 6831.1925 1820.8645 17165.3617 5328.6664 6406.5384 7086.1471 5673.5633 9147.6043 6418.8351 10510.3592 ornithine 4tms 50873.0311 48647.4684 28598.3764 56060.8180 28012.3395 35545.7181 46967.9017 78798.2601 23851.7967 59457.7296 57579.4405 46333.6217 36633.1465 20857.1539 24067.3562 41540.1140 53654.9270 35275.0388 37919.4999 31741.2569 29573.5047 41745.7996 44494.7923 27515.0593 43200.8483 38946.8040 59312.2532 47875.4405 33975.4272 21285.9268 38730.4324 36912.6634 26306.8162 43438.4727 45149.3066 40682.8254 28292.5445 23370.7667 64693.2149 41919.6537 18828.9980 52940.9127 47001.9561 59068.5378 33912.8844 68188.1321 21953.0900 48843.1670 44201.0037 38399.4725 32461.7991 45107.7366 41911.0752 43269.5736 55940.1203 44391.1881 80295.2644 55938.3571 46911.5202 oxalic acid 567.5565 430.7504 501.9693 475.1693 806.6148 221.8636 386.1007 330.8889 192.9213 262.8160 284.5321 1181.1483 613.3881 356.0037 576.6969 529.7721 456.5955 239.1374 557.3449 222.4490 692.1014 1441.1835 464.4842 543.7856 356.9124 430.9596 340.6303 624.9032 709.5463 317.0865 429.3733 420.8177 482.3973 263.5998 1610.8031 565.3775 624.0826 562.1899 360.6384 462.5691 3227.3956 583.4213 2610.3660 1292.0121 507.4140 426.6568 1876.2281 363.4870 270.3211 308.2014 337.8169 597.2453 387.9999 233.6258 463.2567 267.4591 231.6912 541.4219 356.3735 oxoproline 88354.8821 72006.0324 85435.6788 65202.3884 102613.8408 63673.8625 76170.5655 90779.9209 63335.6405 97271.1052 70433.5413 85632.6279 71572.7599 68015.9864 74700.7716 67197.7459 62522.3319 77477.0899 74302.2916 59324.9295 100363.3067 43329.1435 93704.1985 94182.6840 82654.1163 76473.8668 100638.2796 104742.7260 57859.3149 110598.1942 67662.4707 110056.0400 61140.1291 73866.9077 67359.4391 85253.4149 70806.9713 107501.7283 76859.9079 79667.2557 59372.3196 87266.2125 56331.4349 72673.1176 138247.7342 56902.6756 106647.8995 114246.5899 70882.9209 73284.2408 69465.8237 84472.7301 99153.7163 72819.6023 138778.0856 45676.2393 72263.3036 110045.5552 83641.3958 palmitic acid 34069.1548 17836.7621 28600.8989 36669.3304 33898.5542 20439.1841 24621.0588 33799.7459 39025.3847 21016.5159 34850.6180 23535.8419 15091.8087 24499.3461 38049.6427 35568.4289 19012.3626 40746.7294 39541.4135 29787.3484 31980.4932 22269.8177 22006.1833 35540.2164 18786.3397 20228.0476 26847.3458 22835.6876 26853.0069 60944.2989 28131.1848 34210.2247 45211.0715 16205.3181 26507.4654 20622.5133 19817.0228 43620.0499 13773.7303 29993.7654 38121.2160 21662.8206 31955.5781 29075.3995 30586.7428 17716.9440 27182.9232 25543.1252 15855.9099 29549.8632 16603.2303 52517.6889 24761.0766 27195.0807 25089.6492 21897.3343 26691.4954 22583.2654 36620.3041 palmitoleic acid 5343.4393 3294.1153 4633.7568 5182.2079 5823.0282 1185.5836 3457.3978 7904.9197 8879.8005 1390.0044 13717.7285 5472.6122 824.9398 6016.5647 5611.1561 8399.4512 443.6370 8958.5412 15624.7025 2945.1724 5284.8026 1680.3876 931.9586 2495.1616 818.3492 1335.7881 10655.1054 1017.5126 3925.1294 51966.3716 4678.7211 7817.0645 8445.6828 1207.0096 3359.8343 2280.5675 1437.7903 14609.3407 1411.9044 7282.3376 8954.3969 1333.5345 4804.6981 7257.3141 6990.9176 1005.5078 10947.0382 1637.2718 3073.5855 6568.9192 958.0195 10022.5981 6367.0472 5043.2021 7887.5065 2655.8764 9975.3126 4601.0573 9632.7229 p-cresol 58648.5550 54049.5281 77853.1677 66335.9248 57791.9256 53976.2442 58174.0358 45785.3648 64718.6047 51513.8740 55005.8845 81333.6962 66821.2411 64347.4235 61849.0771 65595.6125 46289.1801 60137.3535 62713.3274 71341.0767 74667.0450 54087.3697 63078.1459 58620.2555 46119.8820 60995.7024 56982.7203 59092.0720 64580.2686 76689.8349 55252.1363 63276.7044 70540.6602 49280.1564 69967.9369 68243.3883 69202.3589 56874.2470 59707.6190 55333.2642 60561.5476 59569.9615 64001.1689 77443.8211 58217.1541 53981.9150 65662.8969 51149.4655 52842.5009 74511.0031 67067.6374 70375.8068 67080.4128 61278.4881 57809.0250 44855.1477 46742.0165 67617.0139 70976.8386 pelargonic acid 4306.0721 2098.3008 2963.8891 3352.5198 2303.3443 2241.4166 2372.8143 2568.7427 3469.3325 3972.4145 3684.3254 3748.8078 3637.7941 2300.3319 2851.1817 4448.5903 3056.6744 2824.0984 3411.2313 3057.0473 4155.0670 2259.2445 2790.8920 2665.4545 1937.5245 2332.9651 2461.0540 3304.4622 3635.3418 5317.5015 3078.9439 3149.5575 4309.2502 2019.4866 3306.3267 3124.3986 5212.2898 4223.0719 3099.6512 3008.4850 4623.2909 3221.0143 4053.8611 4783.5210 3591.6740 2317.9690 2630.1788 3395.7058 2575.0714 3312.8625 2823.8565 4495.0567 2872.0093 3165.8891 3159.6725 2822.7459 2816.3910 3959.7913 5208.3723 phenol 3594.5244 2908.3687 1227.1762 1115.2166 2802.9123 981.5483 987.8280 14743.5540 2507.9773 3182.9932 4321.7867 3109.0710 1194.3158 1474.7278 767.6624 2399.9958 3025.4217 3730.5429 1080.6075 1329.4904 3111.3830 3004.0972 4113.5754 2180.0785 1065.6385 2349.7557 1055.9540 2578.1348 3249.2793 1373.1572 1050.7584 3993.0715 999.6068 2296.9601 1799.1946 748.5428 2941.5893 2335.1774 5718.1107 1031.4040 1639.9766 4323.8230 3420.4796 817.7616 1010.5278 4211.8463 2439.9105 3364.0983 3420.2635 4458.6464 1065.7444 2824.2207 4295.3508 3646.6391 4324.3523 2010.2317 16147.0284 3357.6395 3762.6660 phenylacetic acid 156.6036 203.3206 254.7683 160.2981 101.6907 203.0448 120.7141 125.8644 111.6343 184.9446 135.8823 174.2474 254.0859 221.1077 221.3680 128.1707 96.0451 237.9986 107.2588 314.8108 194.2309 146.4168 213.3039 230.3479 182.7052 111.0047 154.2298 231.2033 129.9712 221.5626 176.5737 227.3167 108.1664 107.5210 180.5883 142.9325 184.8245 106.3603 156.3107 238.4285 97.0980 164.6590 178.9275 175.6009 215.0059 150.4842 112.9400 164.3593 149.2032 215.1366 194.5323 188.6038 183.3629 221.1658 282.9976 102.9289 98.2169 163.6618 245.7382 phenylalanine 15552.0989 25786.3567 15130.9690 15465.3296 12480.3152 13671.3538 14716.0563 22682.5125 11785.5426 18393.2233 33209.9988 17699.7994 18612.0741 17953.3399 23657.8729 23103.8313 20428.6471 15064.5152 19876.9632 22784.7588 11722.6978 17839.8597 21261.6132 9844.9057 26383.4754 19360.5317 25122.4317 17631.4323 20987.9374 11974.9922 17868.6816 21778.2553 13198.7882 18004.5602 19299.5394 23947.0174 17617.1316 12992.0951 25449.0151 12001.7925 15777.0915 21075.3336 17402.0741 17017.9016 14474.1988 18650.6298 11889.2221 18153.2770 19060.2676 20035.5058 21352.5385 14223.8682 21313.6524 18846.8523 29683.9233 16838.2251 39280.8890 20589.4739 16085.7430 phenylethylamine 699.9863 695.1475 282.5154 921.7140 514.3774 554.6590 509.5792 492.3753 552.7521 676.5077 988.5665 425.6614 692.8599 1284.0477 315.4256 257.4094 634.2028 1352.8342 816.9714 641.3295 271.6775 763.5804 192.3722 418.7396 401.1016 532.6362 694.5074 579.0988 554.5437 644.7869 521.0372 385.1233 236.2255 209.8393 302.0953 139.7562 550.8729 356.1169 756.0125 641.1672 307.3286 648.4718 372.1253 560.1283 145.1290 835.3581 504.6687 389.8266 136.9159 482.2445 230.0920 1010.7228 392.0521 606.3887 656.5917 555.9718 413.0147 911.9769 478.7107 phosphate 12348.5578 7368.5637 15416.0068 15145.8785 11299.5181 9474.7642 14421.1823 12842.9219 9553.9414 14167.7268 8269.6691 14406.5240 11464.0884 11108.1283 10082.2195 20086.4801 6678.9480 10489.0203 16066.7692 17227.4371 19376.3803 8666.6800 13225.8378 8639.6924 10791.5017 8968.0632 8310.4334 15199.4354 12767.9829 19477.6048 13686.8755 13926.4358 17795.2389 12838.3509 12839.6058 11268.3750 12572.8640 12383.3725 14870.9700 9280.8504 12147.0510 14093.5894 10032.0164 16976.8853 15795.4102 12750.9669 11535.1400 18063.7222 13302.7801 12653.1767 18305.9111 17506.2993 11621.7605 10330.4134 17037.7613 10925.2742 9072.0528 11195.9060 13465.5999 pipecolinic acid 1412.5850 553.7071 568.8145 452.2696 249.7840 527.9165 504.9718 364.9277 1054.5644 1473.7161 539.8814 405.7475 436.5353 2282.0753 1058.3860 973.0290 506.1426 450.9447 458.1054 740.1957 317.1619 912.5509 288.0599 584.0965 407.0501 1245.3052 1288.7180 736.1426 787.5290 216.2557 682.1728 1310.3587 416.5028 249.7261 795.9262 209.6343 933.7236 823.3423 362.6817 420.5985 428.4784 363.8760 454.4540 603.7080 499.8888 598.5165 719.3564 426.7021 880.2988 383.1366 475.8721 519.8694 625.0546 634.4238 756.5282 724.4008 392.8677 755.5204 665.9398 piperidone 340.5339 115.7240 311.5237 101.9038 274.4662 884.4830 597.1199 136.1552 373.9206 77.8714 155.0335 382.0996 277.5917 2423.0568 116.8595 1163.1488 316.3391 137.7887 156.3773 1965.6164 172.1034 199.1949 169.4470 240.2200 152.9625 209.8829 249.7956 482.0371 186.7734 559.8767 128.3295 250.7998 129.3024 84.9763 160.5229 149.2851 156.0206 135.7993 316.7079 149.1294 331.3804 378.1058 141.6052 242.2523 205.3307 159.0344 180.0935 199.1276 83.3782 116.0287 260.4223 122.1089 284.6683 83.0669 3597.7117 509.9657 575.0306 116.3131 628.7067 proline 185993.5169 132376.9829 124402.6220 117901.5267 113142.2865 165215.0872 178815.2888 106742.5392 225490.3574 203034.0860 134131.3331 157644.0895 188143.3541 180496.9420 146470.5550 99681.5340 187127.1700 127582.0616 90886.3089 135324.4259 100837.8203 138042.9056 132225.4852 179092.2188 199714.5891 202320.5873 122471.7365 221260.4613 164323.9971 117087.1912 387432.6538 157400.8493 86182.5173 117669.5643 169110.9183 131960.5807 124990.5425 116236.5643 161504.7011 86196.8023 85178.1219 148583.3888 105468.4465 114384.0879 221563.6048 206159.0153 107724.3905 106564.8985 151101.5726 93901.0990 161065.4529 92905.4951 145748.1422 98517.4012 130770.0949 210790.4990 89683.7940 116508.6511 173521.9877 pseudo uridine 1289.6145 1125.0943 1551.3121 1189.6407 1028.7547 1264.8206 1278.0946 1029.0803 1517.3588 1596.3636 1177.3426 1467.4118 1504.3678 1698.8783 1388.0628 1209.0766 958.9268 2528.0236 1214.9316 1447.8696 1346.0942 1196.0206 996.7471 1509.6016 1616.3034 1549.4022 1213.9686 1247.6253 1299.7117 2024.5777 1211.8939 1015.4106 1970.6179 1024.0505 1121.4311 1256.7473 1562.6068 2393.1057 890.8688 1740.4385 1842.1899 1310.1570 1209.6818 1359.9453 2712.2997 922.5705 1565.8975 3309.3118 692.4783 806.1581 969.5241 1020.3948 2309.7641 1736.0992 1951.0955 1157.9496 847.8554 1375.1706 1341.4537 pyruvic acid 318.4623 335.1174 636.9208 478.6043 676.2927 2347.3961 3315.4897 16080.5667 735.9190 233.6142 672.1158 530.2099 2356.1713 4854.2277 458.8873 2318.8210 4023.9861 6921.3186 1241.9969 508.6406 1524.3441 2349.4781 488.4061 1538.3951 1385.1601 1707.0476 8563.0676 1037.1431 199.2891 679.2816 386.9184 495.0244 1191.0738 1049.1966 1160.4471 273.1599 2070.2740 434.9375 1412.9261 453.6392 1282.7628 485.8456 3131.7806 525.5208 365.5101 671.1935 659.3253 3684.3883 412.5029 468.9495 1387.8732 212.7837 5909.1465 445.4465 226.0245 3251.6161 4903.2905 504.3665 451.0519 ribonic acid 300.5947 151.0841 396.0260 320.5962 198.4450 267.4249 109.6563 141.6964 274.2084 325.1131 248.9656 285.0189 266.3985 224.1505 494.9902 460.3463 205.8110 379.2035 250.6047 296.5986 221.2758 185.5747 141.5381 161.2435 271.9333 321.8204 155.1760 482.0371 434.2000 333.0072 223.8530 62.9348 375.4742 263.5998 195.0800 187.4004 373.2494 272.5482 247.2365 313.4397 233.3916 222.5946 223.9338 379.4004 211.7808 329.1841 190.2683 260.2356 101.8092 253.8129 168.3855 288.9507 519.6969 417.4114 115.8142 258.1019 157.8186 176.0136 223.3983 ribose 2233.4399 3180.8022 476.7447 427.0799 262.6188 326.8526 176.9244 372.0521 479.0519 3474.0376 2861.7359 348.4948 279.8303 720.1215 412.3335 440.0526 411.6220 594.4272 418.0087 5329.6692 371.2515 349.8679 4559.1214 691.8664 5646.0144 437.4892 340.6303 1002.2445 626.7499 390.0562 679.2781 1697.3607 978.4708 2192.0405 596.3873 1208.0443 860.5139 519.4559 350.4220 529.5434 480.1452 2790.0550 399.5682 708.8122 523.5394 2712.1349 374.4316 557.3467 3159.5968 685.2948 383.8353 1802.6169 191.4673 359.2646 1865.1688 297.0901 392.0282 352.0272 232.9725 serine 32992.8996 31226.1874 34500.9299 29741.0185 37173.3904 21090.9084 29437.6415 39467.6035 21735.0811 30788.4025 46934.1111 34096.4774 27803.9403 26439.6172 26357.9924 33225.0418 39514.9492 25529.6218 26546.0557 38292.4442 31557.6106 26280.9557 32264.7049 29522.3769 26017.2153 35523.3807 34957.1858 31509.0828 28501.2339 24484.6534 21250.5990 46993.5017 18952.7438 33674.0076 31667.6091 37599.7184 22393.7638 25748.6781 30441.7625 23516.0122 19956.7603 38039.2746 28157.4846 33917.8814 24688.0552 36869.4727 27415.9255 26834.8209 31358.9981 41648.2774 23896.1011 29875.5637 34696.1015 27992.5234 45109.6258 32977.0018 40002.8252 44603.4930 31053.4307 sorbitol 12238.1996 680.6820 2198.3228 1135.8264 1148.2166 2738.6288 70466.5963 638.0298 4044.8451 4207.9755 714.0660 1468.6564 1449.5210 2469.7126 932.0258 6430.9633 914.7155 1201.3806 7858.9637 738.8948 1096.5443 785.7132 2762.9831 1324.5006 1193.1072 1012.1020 295.2129 1949.9599 1954.3813 2134.6956 3014.2967 892.3590 1182.3707 1112.4952 2369.9429 1085.2283 14591.5312 1185.1571 8384.5872 9321.9280 1126.8715 10698.7683 33397.9755 9810.5761 23075.5108 2539.4201 1302.3709 1540.3419 2255.6010 810.9926 1125.3591 1756.6749 1148.8037 6807.3364 2546.9781 2714.3587 500.3186 2104.9580 3341.4006 stearic acid 193349.6796 86415.2752 182641.1503 212763.6396 168312.9609 130276.5226 146268.5693 143229.7679 170766.8119 135265.5319 176543.0259 120209.5302 91439.5931 133547.0463 152915.8789 167550.0397 146619.7545 172681.0911 162119.1940 179853.2466 171584.5965 144415.4394 134488.1012 162500.5870 114594.3780 129078.9172 101204.1044 144196.6956 145604.2973 167176.2513 144236.6074 169755.7940 217573.6195 104237.2468 130689.0835 123594.2648 105903.2163 153154.9684 76081.4193 139771.7682 123953.1906 122100.7354 161283.9554 123147.4677 139294.8130 116044.6580 106618.3927 153270.3407 87245.2439 162990.1753 97482.6635 238420.5630 116178.0962 152700.9335 123369.1948 123651.8654 119924.5296 121548.1983 172241.1707 succinic acid 733.6193 311.0082 909.3464 685.8468 335.6781 813.1697 731.6562 249.3541 545.1653 733.9379 601.8948 611.1104 567.4959 369.1891 621.3505 162.3495 754.6403 753.8521 752.8165 766.2131 601.1325 434.9940 740.5831 213.0718 700.2282 602.5971 688.8302 1037.1431 436.1255 1519.0966 628.1393 620.8940 518.4528 495.9838 651.0097 259.3960 472.8626 514.7077 721.2768 166.9892 2206.5302 661.6852 742.0553 1016.4341 645.0178 720.7849 406.9909 457.2561 331.7577 490.7049 535.4869 612.9623 440.6787 431.9481 1231.9267 504.5073 1066.9547 846.1005 780.8303 sucrose 148.1953 67.5057 320.3523 45.7995 101.6907 113.9032 70.0326 36.4136 209.1788 236.5344 113.0833 302.4437 133.1992 197.7799 109.2589 185.8475 194.3771 148.0374 108.2612 1440.0644 66.3827 77.4647 256.1640 67.4590 297.4270 201.4876 45.4174 146.1379 110.7162 51.7422 82.0151 325.0065 157.8981 256.6630 141.5723 148.2263 200.4265 32.2879 113.4019 62.5093 116.6958 165.6754 50.4949 29.4804 79.5522 321.4889 151.6041 214.9314 124.6285 85.8129 368.1472 175.3048 175.2584 638.5772 313.8191 142.6968 89.8223 72.0524 138.2942 tagatose 71.4701 46.6110 100.8984 119.0786 159.9408 87.1607 90.3052 85.4928 114.8857 98.3126 112.1713 140.6425 110.8128 82.1547 86.4570 64.0853 56.4075 77.4350 82.1983 97.5653 102.0327 161.7394 76.7495 74.0404 47.5883 125.9297 56.7717 103.6052 77.0200 91.5438 93.5937 113.6584 128.0591 96.2486 159.4082 123.8748 97.2129 54.1298 50.0603 65.1883 121.1498 135.1830 79.0355 101.2589 73.1020 52.1564 126.1672 167.5201 19.3086 146.2446 107.7249 141.4528 71.9269 214.9357 76.5868 81.0955 72.1936 99.8440 110.6354 taurine 13364.9043 7463.3931 9980.1082 13718.0806 13150.6842 4860.1995 10885.4586 11952.3716 8343.3058 10201.1526 16552.1056 11034.8373 13157.6215 7509.5491 9153.0440 5276.3592 12016.3132 10618.8377 10129.4424 10798.5317 8989.9422 7571.9594 12011.7998 8630.6430 11123.7702 6791.8107 13716.9934 11897.1544 8758.1315 4628.9328 10501.7944 13592.0360 16588.0023 11774.4135 11321.3263 8316.5542 6582.8712 8598.0870 12875.7101 10599.7974 6515.3660 12108.5338 8649.9933 10578.3492 8387.3811 9148.7525 9535.7972 12801.0630 8932.8822 13374.7305 7024.0815 13261.5053 10525.6356 14617.7063 14729.8834 5954.2784 10783.7134 11178.4075 13607.0855 threitol 436.1777 153.4950 316.5686 452.2696 240.8984 276.3390 520.6369 265.9777 422.6928 814.7295 393.0555 592.4411 649.2063 250.5212 870.2707 380.2397 156.2639 527.2410 228.5515 377.2526 201.6068 310.7100 224.2681 371.0247 309.3241 323.6861 653.8210 511.4828 440.9392 384.7494 322.2712 221.6808 330.7157 745.7100 261.9645 386.4471 747.6990 209.8716 305.4699 318.7976 222.7019 236.8243 285.4059 670.3595 610.6168 356.5448 262.5091 1186.3372 229.0708 326.3309 912.0011 599.6633 751.6864 498.4017 458.5868 531.7991 482.6900 468.3403 298.9282 threonic acid 4072.7433 3652.5381 3626.0345 6019.1928 5197.0872 1084.5564 2248.4144 1931.5045 2613.1086 4651.8424 2587.2355 2651.0493 2085.2955 2660.3927 3876.3151 3199.9944 2668.6826 1375.6092 3822.2230 4433.3690 5983.0506 2295.8487 4415.5898 2537.1178 3057.5497 2748.9996 2894.4115 5048.3021 5340.3711 1942.3209 4442.3246 3926.3794 3591.8707 2062.8419 2539.3837 4452.0828 6185.6187 2676.1000 3680.9635 2606.6393 1356.6998 3363.3122 2096.6354 2967.2699 4638.7528 3606.4895 3452.3004 1603.5570 2477.6505 3245.1791 3515.1784 3600.3977 1638.1090 1671.7223 3018.6407 1404.3551 1061.0784 4621.6436 2768.0116 threonine 23354.9496 18597.8080 30628.9557 23558.0926 17019.8682 13358.3677 20264.2952 18756.9671 12978.8370 20054.8042 20271.9976 20953.2468 9874.6522 19823.6274 21461.2944 18690.4879 22659.0285 14062.4158 16264.2457 14806.5158 14071.9087 27396.1066 14378.0775 25000.1536 18041.9224 29159.7311 14169.2748 20953.3438 19694.0022 10772.9821 18453.4011 22103.2619 16093.1721 20384.7623 19380.9156 16880.8580 19938.2388 15123.0987 15716.8867 14280.7043 17191.6938 20871.0345 18346.1089 34629.2571 23166.8883 20019.5226 15901.1351 14999.8958 16581.7395 18098.0674 23662.8715 15574.3196 28914.5998 18079.5214 17967.0767 16691.6294 20550.0003 20223.0362 15138.9597 tocopherol alpha- 5327.6738 5442.2416 8900.4958 7081.7401 3707.2687 4383.7870 3833.3622 4086.2403 4360.2389 5173.5808 4131.1867 6696.0777 3887.4028 4930.2969 5274.8287 4390.9135 3037.6179 5673.2493 3982.6100 4837.9399 6252.2694 4205.2253 6354.2630 3757.1391 2543.4258 4489.6285 4169.8827 5800.8034 4254.3897 4004.0468 5209.4072 3265.0945 4596.4507 4345.9283 4209.2682 3735.3027 5499.1278 3785.2855 3691.1799 3780.9218 2596.7038 3947.7500 5418.3207 6315.2219 4260.3424 4272.5529 4248.9852 4195.3772 3351.8056 5133.0635 5475.1440 8008.4065 2835.5394 4627.8674 5450.7387 5232.9966 3184.0748 4623.7023 4083.9341 tocopherol gamma- 465.6065 140.6368 417.4669 376.7005 408.7375 387.2708 442.3110 351.4705 248.1965 390.3304 153.2096 344.7609 288.7849 342.8184 341.0777 269.1584 212.6714 716.2733 212.5128 426.6857 440.0929 326.0327 301.0176 236.1066 146.1641 385.2517 301.8363 377.3412 210.8421 265.3444 257.6240 430.2110 377.9608 383.2602 225.1780 464.7953 374.4496 507.1105 340.2056 231.2845 257.4434 266.3003 385.2979 502.4492 322.5089 405.2812 336.7850 303.4326 407.2369 271.9424 463.3216 457.0015 259.3419 275.1593 292.3374 223.0125 203.9890 342.7633 593.6013 trans-4-hydroxyproline 4063.2841 3682.2728 6929.1943 3192.2217 5164.5067 3616.1786 3742.1355 4824.8033 9902.9339 4016.2172 3631.4317 6038.9162 9137.0195 2864.2581 5034.4592 3492.6507 5314.4973 4047.1152 3294.9507 6637.0448 4802.9132 3322.4685 4717.6042 5543.1582 7288.6613 4335.7143 4255.0403 5090.8348 5826.5595 4327.7670 7900.4679 3955.4985 3130.6093 3259.4462 5036.4073 3262.0373 5225.4916 4960.9462 4518.7071 4143.4760 2168.2254 4512.8759 2116.3943 3391.5318 6260.9725 6178.4005 5182.0118 5448.0903 3515.9291 3635.5674 3213.9670 4433.3978 6405.5432 5195.8376 7096.4209 3610.3076 2740.8395 4547.5326 4512.6461 tryptophan 51075.8800 58786.9785 43879.4317 57532.1254 31618.9048 35995.3881 40875.9889 47794.4461 26364.1093 46552.4928 43031.8268 40753.9718 43923.2859 62553.2052 37781.7209 56229.5408 58377.1460 40143.1923 47557.7570 43835.4563 25172.5758 65883.2821 45750.6937 22378.3006 40594.5379 52494.0457 41326.0265 65124.0786 56131.1796 15375.3805 49904.7508 38853.3093 20832.6013 48018.5192 45098.0285 46116.3780 69337.9769 23464.7816 46698.0743 28389.9544 17699.4541 47219.5212 53313.8167 41939.1232 26701.5857 40867.5630 22239.0011 32484.1460 55959.9697 48356.1894 75233.8120 40888.3316 37417.1657 53135.8504 33817.7426 34715.8757 34051.8877 63568.7011 37424.5381 tyrosine 37584.8520 60741.4280 26242.3999 35899.8997 30751.0781 39164.8680 31884.1744 47320.2776 42946.6735 31303.3271 53569.5447 35652.2576 27049.5178 50363.8804 26966.9919 60422.8579 60177.6111 32712.8527 33123.9281 46619.3207 20289.7575 53042.0222 33302.3187 27176.1188 46803.1143 50395.2167 35956.3681 47706.4003 36069.4072 20544.2892 50115.0954 28983.8191 26342.8716 34074.6100 35521.2744 48876.5635 23029.8480 30182.5713 37096.7157 25552.9235 25855.6875 35585.6525 54314.9327 39449.9491 31372.5894 28611.6547 25758.4551 33516.6597 58253.3104 37559.4727 69737.7506 46160.7744 47250.8852 39791.1451 36636.5105 50418.7643 42822.5740 43617.4051 44208.4005 UDP-glucuronic acid 108.2561 124.5640 205.5804 175.1829 2743.6750 238.7015 100.4415 87.0760 101.8798 101.2328 122.2029 358.4517 107.4548 144.0243 96.9079 173.0304 104.4300 187.8936 134.3241 178.2194 2592.6143 128.5403 297.0306 1265.2682 186.1043 128.7282 72.8570 155.9532 102.0514 1678.3033 263.4133 166.2606 217.5761 165.6170 166.0967 141.8737 122.4162 2395.0050 105.2288 1939.5754 2322.3351 126.0353 120.7486 184.5732 1321.2114 86.3574 3067.6940 265.5035 129.8945 94.2734 174.6608 148.7068 236.0417 157.8272 164.3814 84.2145 305.5637 171.8963 99.9973 uracil 88.2866 103.6694 190.4456 123.6585 103.6653 82.2084 152.0444 121.9064 123.5564 114.8603 155.9455 154.3334 146.6311 168.3664 148.2120 225.3668 82.3244 149.1762 145.3507 115.7775 142.5999 79.1672 163.4665 124.2233 77.3310 138.0563 80.4266 153.7720 82.7965 261.3642 122.5402 155.9280 179.0341 89.3118 105.9006 151.4026 70.8094 86.4177 163.4622 64.2953 76.6094 127.0517 128.4326 128.1758 179.5299 63.2717 40.6991 154.8771 126.3839 123.2805 127.5965 119.6909 117.5143 158.8655 172.7873 113.8456 109.9694 123.5183 63.8281 urea 128929.9160 170033.0840 179132.4101 108161.1285 114261.8718 161920.8089 185241.6994 67152.2377 189823.7547 131556.9067 86987.4708 196203.7890 198669.4513 132640.3017 96595.3012 167678.2104 43150.9435 134461.2464 142606.1089 148815.7610 119185.2683 209985.4578 74949.4044 114020.5761 175425.8496 171046.1694 89204.4555 145986.3400 237312.9192 140742.6434 165574.0460 107644.7921 85475.0841 124679.2380 151061.0054 109381.4802 121829.3241 192569.9897 145488.4743 167363.3891 244946.2278 109308.1553 174761.6988 187239.2152 60495.1418 126626.4301 128505.3467 271263.4803 59273.1580 159317.1403 166626.3584 73790.0187 182451.1046 142414.1303 136758.8092 168751.0793 74884.1002 173205.6165 222638.7685 uric acid 25722.9214 42402.3916 40703.6561 25896.1546 34322.1010 24221.7604 25050.4691 24317.1670 36321.2346 25646.9437 10996.4347 27655.5477 48298.7127 30351.6014 32059.4058 22953.2307 24243.0109 27365.2858 54597.7445 19540.3861 13113.0471 28203.9525 21475.9139 19007.8169 29394.2865 21186.9793 26955.2121 31525.4415 31275.8778 30271.8145 19288.0255 21034.3098 31733.7859 39663.9663 29694.5146 19737.3905 47931.9438 40461.5302 30851.4395 37798.5025 22092.9167 51627.7065 33798.6414 28064.0924 34799.7838 22994.1497 26414.7279 49147.6532 14000.5244 13656.3419 22898.3385 20575.9467 46837.5590 22727.1172 36351.6450 12597.8681 6764.3751 15550.9559 12347.5444 uridine 202.8489 145.4586 151.3475 206.0975 143.1568 77.2561 211.0192 149.6124 93.2092 237.5078 210.6632 187.9382 154.4663 127.7962 156.7627 169.8261 113.5772 170.8124 70.1693 178.2194 253.2378 142.1605 130.5739 135.7407 173.3575 86.7516 163.6918 191.9424 163.6674 165.8402 96.4884 132.4449 36.0555 81.5078 96.9826 165.1664 162.0214 105.4106 113.4019 237.5355 189.7420 146.3635 159.1687 202.5178 120.4033 195.8004 159.7439 46.3578 168.5118 258.6474 105.6332 198.2758 121.5665 187.9390 195.2029 112.2860 86.4645 160.5738 131.9114 valine 137337.1092 199541.8954 144408.2426 134324.0649 129910.3961 100788.4732 132663.8195 168288.6643 120683.1329 95704.9168 151647.3823 101846.3461 142163.8750 110149.1818 144532.3975 153874.2293 181845.4500 65073.8319 185318.1732 106547.8544 159678.7315 177942.3218 126127.3862 104544.2271 174072.9816 218867.7553 133316.0809 118463.3328 158436.7844 82937.3685 167086.0188 114788.3604 166511.6156 159185.6661 149966.3281 140926.1543 142342.4390 122620.0788 183352.4405 118702.5500 151703.6257 131786.1395 124425.9826 131910.8474 131894.3091 126369.0680 96681.7095 105414.3832 138048.0495 148007.9632 182720.2487 111916.9976 96286.7723 114510.9038 105287.2378 114897.4543 134460.6327 182012.4724 129034.8712 xanthine 121.9195 158.3168 261.0745 179.7628 228.0637 187.1974 225.7629 174.9436 105.1313 191.7583 243.4938 257.6372 277.5917 256.6067 197.6161 264.8861 170.7469 192.4486 211.5104 227.6525 291.3464 126.8378 183.4015 127.5140 158.0612 187.4954 250.7418 184.3083 135.7477 209.6221 170.7844 257.3751 322.0126 232.3840 218.4896 235.0446 282.0373 296.2893 177.7651 271.4691 224.4835 275.4481 327.1190 183.2914 239.7316 123.1234 223.8450 175.9488 193.9641 300.9496 218.5874 392.9245 157.0234 355.1112 293.2714 87.3336 237.5674 562.0083 395.7342 xylitol 317.4112 287.7027 464.1324 404.1802 1319.0176 390.2422 310.5392 195.5253 309.9747 328.0332 259.9091 904.8417 432.0580 199.8084 293.5739 459.2782 175.3205 384.8973 205.4959 429.2875 1076.8753 223.0302 414.6468 533.9136 312.7233 305.0298 171.2614 287.9135 326.3721 1322.7418 219.0286 193.5010 754.6783 294.8156 167.2114 274.2187 266.4353 1211.7472 316.7079 876.0237 1247.1305 274.4316 241.4973 275.5780 981.5020 296.6932 1000.1802 310.8077 239.6028 267.1078 404.7528 967.1989 346.4646 200.3990 366.1223 127.8813 273.6642 377.7602 141.4856 xylose 1180.3073 753.8132 1278.8866 1148.4212 859.9284 1595.6351 944.5183 732.2302 872.4813 1297.5321 758.7522 1351.6618 621.2233 948.3291 4165.1385 1265.6854 759.2139 1169.4956 810.9568 986.0604 1392.8079 862.3266 1189.1193 704.2065 1019.7497 1066.2051 1104.2099 1872.5286 933.8669 1087.9120 1022.7767 875.4511 1116.4762 2990.6438 976.5146 778.1881 2642.7498 1097.7898 1422.1208 1426.9988 665.4332 1091.6281 1340.3099 951.0645 1266.3849 1873.3567 914.7121 1289.5886 951.3897 1053.9278 12838.0883 1163.0566 1731.3100 144.3288 440.8411 874.1155 748.7990 811.1036 680.8330 xylulose NIST 383.6261 348.7792 257.2908 270.2168 158.9535 180.2642 239.5851 219.2733 197.2566 553.8603 625.6058 434.3738 197.0005 205.8939 106.4086 311.8820 112.0527 312.0173 276.6676 469.6145 183.1672 146.4168 577.1166 197.4411 897.3798 208.0173 148.5527 259.5584 258.9796 294.5323 235.4316 446.1795 226.2792 444.8247 302.0953 452.0902 308.4408 196.5765 220.6739 199.1369 116.6958 357.7775 116.3578 219.1806 226.8312 717.3648 185.1809 232.8424 519.5781 328.7481 170.4773 567.0203 238.0678 239.8558 504.3521 173.8874 269.4669 146.1633 231.9087 piperidone (intermediate of pharmaceutical drugs: anethetics) 149 116 153 85 1966 128 136 575 138 510 251 83 1163 172 156 597 159 312 884 155 169 142 129 482 378 274 102 122 341 78 136 187 149 205 250 2423 278 180 156 374 116 285 316 117 240 210 199 ornithine 40683 48647 43201 43438 31741 38730 78798 80295 35275 44391 36913 43270 41540 29574 37919 46968 68188 28598 35546 57579 44495 47002 26307 47875 52941 28012 56061 45108 50873 59458 23371 33975 41920 33913 59312 20857 36633 21953 28293 23852 38399 41911 53655 24067 27515 38947 41746 maltose 923 573 2442 3906 1584 1101 853 795 1513 996 659 1679 749 668 1194 757 14237 2096 738 862 1172 3211 1475 595 1273 1289 568 1731 740 761 20537 1231 1743 1176 1912 621 1125 2146 734 3528 1244 1181 1044 1595 784 857 1015 isothreonic acid 520 523 724 664 614 609 591 505 906 507 514 727 451 518 501 654 466 622 609 470 417 570 614 590 482 482 417 455 553 931 1066 795 653 1076 620 662 889 590 900 571 388 918 408 859 548 548 544 fucose 1091 1005 1119 860 1011 943 522 547 1502 1191 926 1224 1016 1111 903 908 793 901 1410 585 1293 1122 1220 1507 850 890 1389 1503 1381 920 733 933 1390 1370 963 1170 1470 1196 1115 1447 1026 1217 890 1528 1346 1017 1090 epsilon-caprolactam (precursor for Nylon 6-polymer) 963 657 1101 750 801 602 1274 1090 625 436 991 747 640 696 781 864 962 1015 585 845 841 1076 737 628 1386 845 611 863 1044 751 550 511 504 811 1161 793 741 757 837 580 896 612 566 767 517 742 723 elaidic acid 2262 4262 2434 2392 5949 6234 12446 9148 10702 5674 9591 6407 9841 9373 17054 4195 1019 3963 1529 15802 2486 11222 14597 2112 3646 12954 9037 17165 7941 787 15740 7106 9791 8935 10489 7074 1465 10936 3354 17708 6831 5329 1850 10726 11522 2563 3463 butane-2,3-diol NIST 738 687 797 1074 2429 1616 737 485 1204 660 38732 597 1044 606 506 831 660 1070 548 891 1141 824 545 479 592 825 981 665 935 1311 672 937 697 763 510 2022 1040 561 440 545 805 5940 765 714 868 1510 1086 3,6-anhydro-D-glucose 251 137 161 131 310 173 93 150 253 283 704 586 88 870 104 440 174 850 166 338 130 564 152 191 755 820 159 290 671 170 560 165 341 289 150 768 100 1397 169 453 400 228 126 166 461 717 455 3,6-anhydro-D-galactose 251 137 161 131 310 173 93 150 253 283 704 586 88 696 104 611 174 682 166 338 130 564 152 191 487 820 159 290 478 170 930 165 341 289 242 768 100 991 169 453 272 228 126 166 325 909 650 2,3-dihydroxybutanoic acid NIST 162 113 216 60 122 161 142 132 118 55 156 195 52 139 80 108 142 428 235 120 116 202 52 218 124 129 96 151 69 201 248 167 174 235 77 156 106 155 122 134 288 292 84 87 189 192 169 1,5-anhydroglucitol 32967 22940 21172 13375 14864 11139 25298 10463 20952 18883 18590 22686 11782 25861 19287 14182 29730 34100 9887 18993 18334 29931 27914 27127 39084 25123 23821 36195 32366 30373 25873 34442 19074 22118 16895 28510 4026 15793 23353 28518 21255 16366 23382 24546 19958 24529 27829 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1,5-anhydroglucitol 217 633969 Fiehn 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N C07326 17 BinBase 1-monoolein 129 952623 Fiehn 5283468 0 7508 BinBase 1-monopalmitin 129 901749 Fiehn 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N C01885 2070 BinBase 1-monostearin 129 959214 Fiehn 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N D01947 648 BinBase 2,3-dihydroxybutanoic acid NIST 292 384796 Fiehn 250402 0 31743 BinBase 2-deoxytetronic acid NIST 117 390517 Fiehn 192742 UFYGCFHQAXXBCF-UHFFFAOYSA-N 4544 BinBase 2-hydroxybutanoic acid 131 258161 Fiehn 11266 C05984 40 BinBase 2-hydroxyglutaric acid 247 506306 Fiehn 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N C02630 2000 BinBase 2-hydroxyvaleric acid 131 309587 Fiehn 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 25922 BinBase 2-ketoisocaproic acid 89 310761 Fiehn 70 C00233 208 BinBase 3-(3-hydroxyphenyl)propionic acid 192 583925 Fiehn 91 C11457 49497 BinBase 3,6-anhydro-D-galactose 231 590619 Fiehn 16069996 C06474 88056 BinBase 3,6-anhydro-D-glucose 231 587617 Fiehn 16069993 C06478 16782 BinBase 3-aminoisobutyric acid 102 309837 Fiehn 64956 C05145 10827 BinBase 3-hydroxybutyric acid 191 278829 Fiehn 441 WHBMMWSBFZVSSR-GSVOUGTGSA-N C01089 46 BinBase 5-hydroxynorvaline NIST 142 494077 Fiehn 95562 0 4757 BinBase 5-methoxytryptamine 174 864466 Fiehn 1833 JTEJPPKMYBDEMY-UHFFFAOYSA-N C05659 284 BinBase aconitic acid 229 586815 Fiehn 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N C00417 29 BinBase adenosine 236 918039 Fiehn 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N C00212 290 BinBase alanine 116 243971 Fiehn 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N C00041 34178 BinBase alpha-ketoglutarate 198 507392 Fiehn 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N C00026 294 BinBase aminomalonate 218 455754 Fiehn 100714 JINBYESILADKFW-UHFFFAOYSA-N C00872 413 BinBase arachidonic acid 91 834339 Fiehn 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N C00219 6529 BinBase asparagine 188 553078 Fiehn 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N C00152 146 BinBase aspartic acid 232 480387 Fiehn 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N C00049 79 BinBase behenic acid 117 920648 Fiehn 8215 UKMSUNONTOPOIO-UHFFFAOYSA-N C08281 46315 BinBase benzoic acid 179 339214 Fiehn 243 C00180 34148 BinBase beta-alanine 248 435564 Fiehn 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N C00099 148 BinBase butane-2,3-diol NIST 117 205778 Fiehn 262 C03046 485 BinBase capric acid 229 452386 Fiehn 2969 C01571 50422 BinBase caprylic acid 201 343457 Fiehn 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N C06423 6866 BinBase cholesterol 329 1078536 Fiehn 5997 C00187 19 BinBase citric acid 273 617342 Fiehn 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N C00158 288 BinBase citrulline 157 621404 Fiehn 9750 C00327 1712 BinBase conduritol-beta-epoxide 318 675635 Fiehn 9989541 0 2670 BinBase creatinine 115 502599 Fiehn 588 C00791 31 BinBase cysteine 220 500158 Fiehn 5862 XUJNEKJLAYXESH-REOHCLBHSA-N C00097 65 BinBase cysteine-glycine 220 715335 Fiehn 439498 ZUKPVRWZDMRIEO-VKHMYHEASA-N C01419 2787 BinBase cystine 218 804619 Fiehn 595 LEVWYRKDKASIDU-UHFFFAOYSA-N C01420 94 BinBase dehydroabietic acid 239 850374 Fiehn 15618 C12078 8917 BinBase dodecanol 243 507619 Fiehn 8193 LQZZUXJYWNFBMV-UHFFFAOYSA-N C02277 12092 BinBase epsilon-caprolactam 170 353069 Fiehn 7768 C06593 3101 BinBase erythritol 217 471922 Fiehn 222285 UNXHWFMMPAWVPI-ZXZARUISSA-N C00503 92 BinBase ethanolamine 174 344719 Fiehn 700 HZAXFHJVJLSVMW-UHFFFAOYSA-N C00189 3212 BinBase fructose 307 641863 Fiehn 439709 C02336 50366 BinBase fucose 1 160 578299 Fiehn 439650 SHZGCJCMOBCMKK-FPRJBGLDSA-N C02095 3009 BinBase fumaric acid 245 390775 Fiehn 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N C00122 1718 BinBase galactonic acid 292 690882 Fiehn 128869 C00880 4706 BinBase glucoheptulose 217 828606 Fiehn 439645 HSNZZMHEPUFJNZ-SHUUEZRQSA-N C02076 3191 BinBase gluconic acid 333 693148 Fiehn 6857417 RGHNJXZEOKUKBD-QTBDOELSSA-N C00800 7501 BinBase glucose 319 659798 Fiehn 64689 C00221 22 BinBase glutamic acid 246 529100 Fiehn 33032 C00025 28 BinBase glutamine 156 600315 Fiehn 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N C00064 18 BinBase glyceric acid 189 377495 Fiehn 439194 C00258 48 BinBase glycerol 205 344466 Fiehn 753 C00116 30 BinBase glycerol-3-galactoside 204 805227 Fiehn 16048618 C05401 1693 BinBase glycerol-alpha-phosphate 357 590747 Fiehn 754 C03189 1687 BinBase glycine 248 368707 Fiehn 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N C00037 6 BinBase glycolic acid 177 227636 Fiehn 757 AEMRFAOFKBGASW-UHFFFAOYSA-N C00160 1971 BinBase heptadecanoic acid 117 751309 Fiehn 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 727 BinBase hexitol 217 704741 Fiehn 6251 C00392 255 BinBase hexuronic acid 160 667373 Fiehn 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N 4554 BinBase histidine 154 663790 Fiehn 6274 C00135 150 BinBase hydroxylamine 146 255241 Fiehn 787 C00192 139 BinBase hypoxanthine 265 619128 Fiehn 790 C00262 1663 BinBase indole-3-acetate 202 684929 Fiehn 802 C00954 69 BinBase indole-3-lactate 202 764586 Fiehn 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N C02043 724 BinBase inosine 230 897184 Fiehn 6021 C00294 1728 BinBase isocitric acid 245 616323 Fiehn 5318532 C00451 12267 BinBase isoheptadecanoic acid NIST 117 737927 Fiehn 164860 IIUXHTGBZYEGHI-UHFFFAOYSA-N 46259 BinBase isoleucine 158 359251 Fiehn 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C00407 15 BinBase isothreonic acid 1 292 489385 Fiehn 5280363 PXGPLTODNUVGFL-YNNPMVKQSA-N C00639 1679 BinBase lactamide 232 265698 Fiehn 94220 SXQFCVDSOLSHOQ-UHFFFAOYSA-N 415 BinBase lactic acid 191 217657 Fiehn 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N C01432 80 BinBase lactulose 204 929908 Fiehn 3278275 C07064 6432 BinBase lauric acid 117 547906 Fiehn 3893 POULHZVOKOAJMA-UHFFFAOYSA-N C02679 49 BinBase leucine 158 346101 Fiehn 6106 C00123 9 BinBase levoglucosan 204 569637 Fiehn 2724705 0 3169 BinBase linoleic acid 150 777414 Fiehn 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N C01595 165 BinBase linolenic acid 108 780376 Fiehn 5280934 C06427 4704 BinBase lysine 156 663483 Fiehn 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N C00047 12 BinBase lyxitol 217 573587 Fiehn 439255 HEBKCHPVOIAQTA-IMJSIDKUSA-N C00532 233 BinBase maleimide 154 245118 Fiehn 10935 C07272 1743 BinBase malic acid 233 463180 Fiehn 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N C00711 1391 BinBase maltose 1 204 946601 Fiehn 439186 GUBGYTABKSRVRQ-PICCSMPSSA-N C00208 1979 BinBase maltotriose 361 1176972 Fiehn 439586 C01835 22127 BinBase mannitol 319 663215 Fiehn 6251 FBPFZTCFMRRESA-KVTDHHQDSA-N C00392 17883 BinBase mannose 205 645856 Fiehn 18950 C00159 70 BinBase melibiose 361 988497 Fiehn 440658 C05402 4730 BinBase methionine 176 483560 Fiehn 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N C00073 45 BinBase methionine sulfoxide 128 637588 Fiehn 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N C02989 1678 BinBase myo-inositol 305 730022 Fiehn 892 CDAISMWEOUEBRE-UHFFFAOYSA-N C00137 1741 BinBase myristic acid 117 634414 Fiehn 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N C06424 127 BinBase n-acetyl-d-hexosamine 319 746341 Fiehn 24139 C03878 1674 BinBase n-acetylglutamate 158 477776 Fiehn 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N C00624 84199 BinBase N-acetylglycine NIST 174 356109 Fiehn 10972 0 97747 BinBase N-methylalanine 130 288133 Fiehn 5288725 C02721 46153 BinBase oleamide NIST 144 849710 Fiehn 5283387 C19670 20961 BinBase oleic acid 339 779120 Fiehn 445639 C00712 43 BinBase ornithine 4tms 142 619548 Fiehn 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 1964 BinBase oxalic acid 190 260513 Fiehn 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N C00209 4923 BinBase oxoproline 156 485935 Fiehn 7405 C01879 10 BinBase palmitic acid 313 713809 Fiehn 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N C00249 11 BinBase palmitoleic acid 117 706508 Fiehn 445638 SECPZKHBENQXJG-FPLPWBNLSA-N C08362 96 BinBase p-cresol 165 280360 Fiehn 2879 C01468 16321 BinBase pelargonic acid 117 399229 Fiehn 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N C01601 50 BinBase phenol 151 218927 Fiehn 996 C00146 31889 BinBase phenylacetic acid 164 368081 Fiehn 999 WLJVXDMOQOGPHL-UHFFFAOYSA-N C07086 1733 BinBase phenylalanine 218 537804 Fiehn 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N C00079 33 BinBase phenylethylamine 174 510327 Fiehn 1001 BHHGXPLMPWCGHP-UHFFFAOYSA-N C05332 2005 BinBase phosphate 314 345365 Fiehn 1004 C00009 4 BinBase pipecolinic acid 156 404121 Fiehn 849 HXEACLLIILLPRG-RXMQYKEDSA-N 2448 BinBase piperidone 156 275603 Fiehn 12665 0 34023 BinBase proline 142 364716 Fiehn 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N C00148 8 BinBase pseudo uridine 217 813899 Fiehn 15047 C02067 1688 BinBase pyruvic acid 174 211003 Fiehn 1060 C00022 66 BinBase ribonic acid 292 599680 Fiehn 5460677 C01685 1683 BinBase ribose 217 553135 Fiehn 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N C00121 1662 BinBase serine 218 395020 Fiehn 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C00065 25 BinBase sorbitol 217 667922 Fiehn 5780 FBPFZTCFMRRESA-JGWLITMVSA-N C00794 162 BinBase stearic acid 117 787622 Fiehn 5281 C01530 13 BinBase succinic acid 247 370608 Fiehn 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N C00042 161 BinBase sucrose 271 915139 Fiehn 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N C00089 173 BinBase tagatose 307 627414 Fiehn 439312 C00795 16813 BinBase taurine 326 556690 Fiehn 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N C00245 411 BinBase threitol 217 467595 Fiehn 169019 UNXHWFMMPAWVPI-QWWZWVQMSA-N C16884 770 BinBase threonic acid 292 497572 Fiehn 151152 JPIJQSOTBSSVTP-STHAYSLISA-N C01620 172 BinBase threonine 218 409568 Fiehn 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N C00188 26 BinBase tocopherol alpha- 237 1067809 Fiehn 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N C00376 100 BinBase tocopherol gamma- 223 1026121 Fiehn 92729 C02483 4545 BinBase trans-4-hydroxyproline 140 484934 Fiehn 825 PMMYEEVYMWASQN-DMTCNVIQSA-N C01157 97 BinBase tryptophan 202 780482 Fiehn 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N C00078 14 BinBase tyrosine 218 671252 Fiehn 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C00082 16 BinBase UDP-glucuronic acid 217 587601 Fiehn 17473 C00167 7831 BinBase uracil 241 385816 Fiehn 1174 ISAKRJDGNUQOIC-UHFFFAOYSA-N C00106 3023 BinBase urea 189 328888 Fiehn 1176 C00086 441 BinBase uric acid 441 730691 Fiehn 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N C00366 23 BinBase uridine 224 856709 Fiehn 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C00299 4705 BinBase valine 144 313502 Fiehn 6287 C00183 3 BinBase xanthine 353 701688 Fiehn 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N C00385 1669 BinBase xylitol 217 567437 Fiehn 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N C00379 5857 BinBase xylose 103 543267 Fiehn 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N C00181 169 BinBase xylulose NIST 173 553450 Fiehn 22253 C00312 31632 BinBase piperidone (intermediate of pharmaceutical drugs: anethetics) 156 275603 12665 0 ornithine 142 619548 6262 C00077 maltose 204 946601 439186 C00208 isothreonic acid 292 489385 5280363 C00639 fucose 160 578299 439650 C02095 epsilon-caprolactam (precursor for Nylon 6-polymer) 170 353069 7768 C06593 elaidic acid 339 779120 445639 C00712 METABOLITES_END #END