#METABOLOMICS WORKBENCH darren.creek@monash.edu_20191116_220809_mwtab.txt DATATRACK_ID:1849 STUDY_ID:ST001276 ANALYSIS_ID:AN002117 PROJECT_ID:PR000861 VERSION 1 CREATED_ON November 18, 2019, 2:39 pm #PROJECT PR:PROJECT_TITLE Development and Characterisation of a Novel Class of Aroyl Guanidine Containing PR:PROJECT_TITLE Anti-Trypanosomal Compounds PR:PROJECT_SUMMARY The mode of action of a novel class of aroyl guanidine containing PR:PROJECT_SUMMARY anti-Trypanosomal compounds was investigated using an unbiased metabolomics PR:PROJECT_SUMMARY approach. Trypanosoma brucei parasites were incubated for five hours with the PR:PROJECT_SUMMARY test compounds at 1 µM concentration. Analysis of cell pellets allowed PR:PROJECT_SUMMARY reproducible detection of diverse metabolites from a range of metabolic PR:PROJECT_SUMMARY pathways. PR:INSTITUTE Monash University PR:LAST_NAME Creek PR:FIRST_NAME Darren PR:ADDRESS Monash Institute of Pharmaceutical Sciences, 381 Royal Parade, Parkville, PR:ADDRESS Melbourne, Victoria, 3052, Australia PR:EMAIL darren.creek@monash.edu PR:PHONE +61 (0) 3 9903 9249 #STUDY ST:STUDY_TITLE Development and Characterisation of a Novel Class of Aroyl Guanidine Containing ST:STUDY_TITLE Anti-Trypanosomal Compounds ST:STUDY_SUMMARY The mode of action of a novel class of aroyl guanidine containing ST:STUDY_SUMMARY anti-Trypanosomal compounds was investigated using an unbiased metabolomics ST:STUDY_SUMMARY approach. Trypanosoma brucei parasites were incubated for five hours with the ST:STUDY_SUMMARY test compounds at 1 µM concentration. Analysis of cell pellets allowed ST:STUDY_SUMMARY reproducible detection of diverse metabolites from a range of metabolic ST:STUDY_SUMMARY pathways. ST:INSTITUTE Monash University ST:LAST_NAME Creek ST:FIRST_NAME Darren ST:ADDRESS Monash Institute of Pharmaceutical Sciences, 381 Royal Parade, Parkville, ST:ADDRESS Melbourne, Victoria, 3052, Australia ST:EMAIL darren.creek@monash.edu ST:PHONE +61 (0) 3 9903 9249 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Trypanosoma brucei brucei SU:TAXONOMY_ID 5702 SU:GENOTYPE_STRAIN 427 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS MIPS112 P_112_1 Drug treatment:MIPS112 SUBJECT_SAMPLE_FACTORS MIPS112 P_112_2 Drug treatment:MIPS112 SUBJECT_SAMPLE_FACTORS MIPS112 P_112_3 Drug treatment:MIPS112 SUBJECT_SAMPLE_FACTORS MIPS112 P_112_4 Drug treatment:MIPS112 SUBJECT_SAMPLE_FACTORS MIPS116 P_116_1 Drug treatment:MIPS116 SUBJECT_SAMPLE_FACTORS MIPS116 P_116_2 Drug treatment:MIPS116 SUBJECT_SAMPLE_FACTORS MIPS116 P_116_3 Drug treatment:MIPS116 SUBJECT_SAMPLE_FACTORS MIPS116 P_116_4 Drug treatment:MIPS116 SUBJECT_SAMPLE_FACTORS MIPS12828 P_12828_1 Drug treatment:MIPS12828 SUBJECT_SAMPLE_FACTORS MIPS12828 P_12828_2 Drug treatment:MIPS12828 SUBJECT_SAMPLE_FACTORS MIPS12828 P_12828_3 Drug treatment:MIPS12828 SUBJECT_SAMPLE_FACTORS MIPS12828 P_12828_4 Drug treatment:MIPS12828 SUBJECT_SAMPLE_FACTORS MIPS14554 P_14554_1 Drug treatment:MIPS14554 SUBJECT_SAMPLE_FACTORS MIPS14554 P_14554_2 Drug treatment:MIPS14554 SUBJECT_SAMPLE_FACTORS MIPS14554 P_14554_3 Drug treatment:MIPS14554 SUBJECT_SAMPLE_FACTORS MIPS14554 P_14554_4 Drug treatment:MIPS14554 SUBJECT_SAMPLE_FACTORS MIPS15 P_15_1 Drug treatment:MIPS15 SUBJECT_SAMPLE_FACTORS MIPS15 P_15_2 Drug treatment:MIPS15 SUBJECT_SAMPLE_FACTORS MIPS15 P_15_3 Drug treatment:MIPS15 SUBJECT_SAMPLE_FACTORS MIPS15 P_15_4 Drug treatment:MIPS15 SUBJECT_SAMPLE_FACTORS MIPS8664 P_8664_1 Drug treatment:MIPS8664 SUBJECT_SAMPLE_FACTORS MIPS8664 P_8664_2 Drug treatment:MIPS8664 SUBJECT_SAMPLE_FACTORS MIPS8664 P_8664_3 Drug treatment:MIPS8664 SUBJECT_SAMPLE_FACTORS MIPS8664 P_8664_4 Drug treatment:MIPS8664 SUBJECT_SAMPLE_FACTORS MIPS9560 P_9560_1 Drug treatment:MIPS9560 SUBJECT_SAMPLE_FACTORS MIPS9560 P_9560_2 Drug treatment:MIPS9560 SUBJECT_SAMPLE_FACTORS MIPS9560 P_9560_3 Drug treatment:MIPS9560 SUBJECT_SAMPLE_FACTORS MIPS9560 P_9560_4 Drug treatment:MIPS9560 SUBJECT_SAMPLE_FACTORS MIPS9880 P_9880_1 Drug treatment:MIPS9880 SUBJECT_SAMPLE_FACTORS MIPS9880 P_9880_2 Drug treatment:MIPS9880 SUBJECT_SAMPLE_FACTORS MIPS9880 P_9880_3 Drug treatment:MIPS9880 SUBJECT_SAMPLE_FACTORS MIPS9880 P_9880_4 Drug treatment:MIPS9880 SUBJECT_SAMPLE_FACTORS DMSO P_DMSO_1 Drug treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO P_DMSO_2 Drug treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO P_DMSO_3 Drug treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO P_DMSO_4 Drug treatment:DMSO #COLLECTION CO:COLLECTION_SUMMARY Trypanosoma brucei brucei (T.b.b) bloodstream forms (strain 427) were maintained CO:COLLECTION_SUMMARY in vitro in 5-10 ml cultures at 37 °C and 5% CO2 in Creeks minimal media CO:COLLECTION_SUMMARY supplemented with 10% HMI-9. The cultures were passaged every 2-3 days and cells CO:COLLECTION_SUMMARY were grown to a maximum density of 2x106cells/ml. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY For drug-induced metabolic perturbation experiments, cells were sub-cultured at TR:TREATMENT_SUMMARY 10e6cells/ml in 20 ml volume with drugs added at 1 µM concentration and TR:TREATMENT_SUMMARY incubated for a further 5 hours until cell density reached ~2x10e6cells/ml. TR:TREATMENT_SUMMARY Cells were then used for metabolite quenching and extraction. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolism was rapidly quenched by rapidly cooling cultures to 4°C in a dry ice SP:SAMPLEPREP_SUMMARY and ethanol bath. Cultures were then centrifuged for 10 minutes at 1250g at SP:SAMPLEPREP_SUMMARY 4°C. The supernatant was discarded and cells were washed with 1 ml of cold PBS SP:SAMPLEPREP_SUMMARY by centrifugation for 1 minute at 2100g at 4°C. The supernatant was removed and SP:SAMPLEPREP_SUMMARY cells were extracted with 100 µl extraction solvent containing chloroform: SP:SAMPLEPREP_SUMMARY methanol: water (1:3:1 v/v) followed by vortexing at 4 °C for 1 hour. The SP:SAMPLEPREP_SUMMARY resulting suspension was centrifuged for 10 minutes at 2100g at 4°C and the SP:SAMPLEPREP_SUMMARY supernatant was transferred to glass vials and stored at -80 °C until analysis SP:SAMPLEPREP_SUMMARY by liquid chromatography and high-resolution mass spectrometry. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite extracts were analysed using hydrophilic interaction (HILIC) liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (LC) and high resolution mass spectrometry on an Orbitrap system. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME SeQuant ZIC-pHILIC 5µm polymer (150 x 4.6 mm) CH:FLOW_GRADIENT linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- CH:FLOW_GRADIENT 5%, 24min- 80%, 32min- 80%. CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 25°C CH:SOLVENT_A 20 mM ammonium carbonate in water CH:SOLVENT_B 100% acetonitrile CH:INTERNAL_STANDARD internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) CH:SAMPLE_INJECTION 10 μL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The raw LC-MS data was processed using IDEOM. MS:CAPILLARY_TEMPERATURE 300°C MS:CAPILLARY_VOLTAGE +50 V MS:SPRAY_VOLTAGE 4kV MS:RESOLUTION_SETTING 35000 MS:SCAN_RANGE_MOVERZ 85- 1275 m/z #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples P_112_1 P_112_2 P_112_3 P_112_4 P_116_1 P_116_2 P_116_3 P_116_4 P_12828_1 P_12828_2 P_12828_3 P_12828_4 P_14554_1 P_14554_2 P_14554_3 P_14554_4 P_15_1 P_15_2 P_15_3 P_15_4 P_8664_1 P_8664_2 P_8664_3 P_8664_4 P_9560_1 P_9560_2 P_9560_3 P_9560_4 P_9880_1 P_9880_2 P_9880_3 P_9880_4 P_DMSO_1 P_DMSO_2 P_DMSO_3 P_DMSO_4 Factors Drug treatment:MIPS112 Drug treatment:MIPS112 Drug treatment:MIPS112 Drug treatment:MIPS112 Drug treatment:MIPS116 Drug treatment:MIPS116 Drug treatment:MIPS116 Drug treatment:MIPS116 Drug treatment:MIPS12828 Drug treatment:MIPS12828 Drug treatment:MIPS12828 Drug treatment:MIPS12828 Drug treatment:MIPS14554 Drug treatment:MIPS14554 Drug treatment:MIPS14554 Drug treatment:MIPS14554 Drug treatment:MIPS15 Drug treatment:MIPS15 Drug treatment:MIPS15 Drug treatment:MIPS15 Drug treatment:MIPS8664 Drug treatment:MIPS8664 Drug treatment:MIPS8664 Drug treatment:MIPS8664 Drug treatment:MIPS9560 Drug treatment:MIPS9560 Drug treatment:MIPS9560 Drug treatment:MIPS9560 Drug treatment:MIPS9880 Drug treatment:MIPS9880 Drug treatment:MIPS9880 Drug treatment:MIPS9880 Drug treatment:DMSO Drug treatment:DMSO Drug treatment:DMSO Drug treatment:DMSO 3-Butynoate 215993.9884 159866.2917 226246.7811 202643.3255 164943.4128 133911.0485 179853.5048 170937.055 266869.3149 275901.671 263106.9888 256707.754 205007.6467 219348.5229 222811.1199 214302.9237 171164.7826 226751.7604 174400.7698 210085.5913 185169.038 182930.5559 201317.6566 188892.1998 160447.9261 146571.4849 183057.3502 193869.931 205495.4239 209739.4594 307323.4622 243695.6517 259796.4669 268836.6603 281795.8132 395339.5666 4-Aminobutanal 222497.3901 250898.3025 256672.1383 231486.5631 139080.7591 178057.1826 110846.9417 140874.4891 217832.5961 174813.0432 222317.5719 241321.3026 171709.538 225868.0408 224773.4118 242727.7394 177306.3225 139036.2179 145717.0196 184093.4173 241498.204 269497.8854 222805.0474 227965.9638 213744.1515 188508.4261 216920.8091 218927.6092 205827.47 219785.9593 239325.1365 206380.0356 265720.4168 324951.0966 328484.7923 302459.4678 Pyruvate 5382210.396 5428045.117 5009507.516 5086648.137 5497502.008 5639921.253 5587233.605 6044355.871 9617359.008 9638370.374 9520148.107 10159150.45 8516209.237 8477599.586 8020052.038 8044973.4 14455176.41 14334080.42 13294986.59 14369896.68 6072149.558 5761538.621 5744517.583 5853994.398 5136868.502 5488680.895 5137885.322 5313642.361 12720118.5 12735654.92 12046905.36 14074958.46 7135435.938 7101635.543 6421404.867 6994316.408 Butanoic acid 168226.828 82126.36354 121797.1216 170199.7561 144116.508 147199.6627 123165.7737 126937.9547 144833.0986 127971.2287 167348.5374 176379.973 214576.8337 213343.2436 215486.3366 160252.4137 94497.03395 152764.2653 172944.5284 248652.2632 184623.0541 134566.5675 159859.6548 166243.6244 145009.9669 181990.8882 148101.9864 120483.9752 153576.427 126622.058 140726.144 168791.5396 150134.4487 118834.2443 94268.41885 143418.2329 L-Alanine 8182156.416 8142378.827 7683860.255 7988127.599 7929161.758 7320620.935 7107815.267 7269918.258 8893957.883 7923564.958 7499293.084 8550535.934 8202821.934 8118950.417 7489972.295 7690715.063 9290228.439 8062089.385 7635069.122 8421743.006 9172555.354 8364039.464 8812073.426 8173413.567 8639111.624 9878303.462 9051946.051 8737597.203 8875069.253 8154627.216 7951624.149 9109428.161 8067137.865 7495421.075 6497728.818 7339087.515 Oxalate 151223.8654 127742.3095 118484.354 123531.0694 150893.9618 121847.5332 139152.9325 122273.7669 145254.7973 126509.0235 129129.6924 133784.1161 194545.1708 203358.0747 182257.1127 166029.4798 112013.2403 97569.2553 103053.4292 95602.70427 176506.7058 177968.897 168106.1779 143724.8551 155473.5401 154930.4365 142983.6078 128606.0308 122690.9537 105436.3611 115114.9545 109361.678 126193.4392 126646.4932 115227.6655 113406.0453 (S)-Lactate 1167948.264 1153408.207 1059945.143 1290252.314 729022.9781 785526.6081 738335.0758 712932.3169 1187191.288 1108725.103 1093116.562 1363438.617 1179692.79 1072147.478 1273171.118 1082331.904 938948.6874 971993.576 951836.5175 1184894.581 1059339.605 967234.1007 1025381.779 1107855.088 858982.5653 842944.6054 853626.3004 883761.959 1128425.992 1208542.453 1229481.708 1245431.465 1719156.75 1917751.823 1715249.753 1997938.638 Glycerol 146871.7939 145645.9007 142323.8904 161596.7048 128326.7573 109800.2285 118192.9319 119165.0229 441634.5263 390315.098 391925.48 384832.8786 343465.7316 346658.5032 287928.1464 274191.6374 474086.6086 379074.2936 397018.8564 430724.3356 145282.028 157003.3327 165983.3614 138807.6041 110961.2714 94490.02609 90788.70659 105976.5619 443882.2803 408682.8529 371826.4565 463654.9599 184840.3151 181263.8102 183274.3989 196150.8803 Furfural 30338.34432 35163.90528 43474.53784 46384.04507 55681.63725 46410.95023 43729.60739 38917.7662 74049.44415 66816.25992 66904.02087 85738.62184 37239.49571 58012.32297 61692.92538 55938.97466 130383.7005 108572.7841 131913.3583 156707.7458 37921.26697 33920.40227 46736.24974 39701.2778 24898.45331 63768.61592 39972.26352 42115.43951 100052.7616 112073.4272 125987.6484 125934.4409 57003.10391 101075.5583 51970.13213 59283.3426 Dihydrogenphosphate 83097.01365 106486.541 87300.03711 81487.02334 53416.16503 51479.14837 55622.10382 65097.23626 78065.85227 63303.35189 73686.89077 108108.2785 57470.01921 51236.88396 48820.15914 44552.07148 61791.4501 74270.99449 67226.20007 64660.43199 75034.20207 105846.8058 105998.5892 116476.0531 63137.37749 75794.41262 67054.14605 80361.3071 79910.92434 108401.7221 60640.56008 75125.0271 63876.11041 84623.15842 99309.72593 55630.4423 N-Methyl-2-pyrrolidinone 137823.9685 185953.8078 116806.5716 151297.3594 151540.9259 189194.6992 123843.2687 118159.3661 178603.1324 227202.2232 96919.83823 118634.1779 187689.551 136328.3373 229980.2935 215204.632 111120.6691 138799.4938 246119.7473 172685.7861 141892.5476 186468.7945 155628.1774 116636.8025 171422.3647 140334.3234 159889.8329 232694.9878 192224.7446 159180.6408 182883.8509 151313.9359 93981.71397 145025.7844 92485.43822 169647.1872 2-oxobut-3-enanoate 73640.51246 47732.22425 52966.52237 93893.0616 105367.5965 61603.88949 59413.83862 117464.0638 61159.12758 71510.6551 67842.44777 60273.22772 63416.43547 77012.33937 62013.16045 55078.20282 111828.1009 96001.7997 76205.08309 201112.9882 52424.3701 57532.50228 71699.04428 74989.01987 139479.1265 75598.89688 93894.39818 121812.6968 58694.20894 71363.32764 79026.69619 123771.2445 65229.25159 99197.29819 170736.5562 95868.13818 Acetoacetate 57592.95282 65869.73569 130681.952 54335.88941 56637.18608 103139.969 50700.68489 135468.829 69613.25834 83840.67042 79279.13491 85856.484 59381.98652 38210.29148 88235.56067 58577.87668 149706.2745 178664.7738 154126.4915 274784.7816 53278.7136 71571.46142 99150.47824 55607.15186 45315.62834 80219.02845 62767.78065 46873.17824 162087.048 156092.922 100423.4012 102132.4025 92130.22215 74597.74627 83769.2874 158183.4555 2-Oxobutanoate 807257.5401 753771.419 767809.0614 774138.7921 474519.8334 443498.8156 447828.9121 482938.4272 568233.311 533661.551 577646.4574 611240.5609 654702.8526 623991.4343 560466.5765 596759.0381 353651.6362 329904.7239 329303.8514 374185.478 752471.9603 655233.3015 647783.7146 665193.0385 593104.0286 562088.7149 571144.1338 608030.7983 530917.2998 502650.5101 460464.1879 570650.7652 1188379.571 1200831.976 1132174.082 1157993.571 Succinate semialdehyde 103593.312 104713.3879 98889.09942 104047.0339 99399.03454 96945.20229 105862.8472 96682.41302 161611.2759 165640.5379 171766.7898 177774.9056 129669.2902 139878.2542 151593.2399 149054.3022 203602.523 178901.3952 186326.4982 200872.7247 121952.7544 127880.4744 134264.355 116140.7923 79855.05762 95805.31171 91889.50762 90990.09564 194219.0995 192695.0415 210469.1396 211708.1942 135886.9822 129136.1325 114536.7751 121069.7927 3-Methylbutanoic acid 698492.5701 665971.7667 744461.2238 884392.9695 772257.67 658982.527 712094.983 788683.4625 684142.3721 737472.8097 688882.6065 920249.2432 962149.6476 947791.056 961416.8317 1062944.897 695524.3468 744548.9679 705600.9045 933799.7195 835782.775 861923.3949 811286.0138 814098.0526 763916.1816 665063.355 751410.7172 752283.6571 675878.4409 730287.1148 731570.2273 874638.8976 712751.9111 551766.594 833582.3809 857794.1244 L-3-Amino-isobutanoate 336783.5485 370256.4304 344431.2797 362807.9472 401457.8695 369883.4395 402659.3943 386628.0625 339067.8848 347045.5217 356218.802 370323.0308 388553.5384 321002.2223 322641.7619 359185.8364 332331.2008 396973.9559 398322.4356 381685.3172 455922.4971 374608.408 367398.4881 348291.8376 339282.2904 342687.3953 353992.1519 399036.4278 366771.1902 310694.6453 408679.2222 432832.6267 410355.2113 389317.6409 372879.0968 452236.4147 N,N-Dimethylglycine 1177386.779 1069737.659 1051908.028 1062939.682 1070045.479 1059915.187 1058309.535 1089052.91 1042127.399 971182.0396 915470.9905 954884.9115 1006349.494 1068542.053 1065374.419 1110189.893 1307002.501 1061278.126 1037334.647 1234898.967 1047569.154 984488.0073 1008853.051 959165.0549 1115944.213 1109229.734 990105.6837 1020262.622 1409222.182 1228089.683 1178564.184 1229622.69 1140909.148 1073403.318 929398.7816 1025601.056 Choline 49193286.11 46572201.57 55351345.98 42734810.95 27376676.55 22274672.42 21598518.72 24141533.61 28865528.35 30454288.74 30813296.07 24024042.07 24297647.93 21276927.85 26054223.29 23055488.96 36134865.49 31826409.29 27638180.53 36355763.59 39121698.11 35513145.45 35927418.64 28382703.9 55078577.83 48510589.65 39805894.52 48090166.6 30492185.75 32366511.47 27428001.8 30079017.91 24970568.86 22290360.51 23657377.83 23407649.73 L-Serine 1832702.669 1720059.361 1514206.824 1631512.232 1692210.343 1426802.65 1341480.332 1333818.824 1763985.54 1712183.17 1453280.957 1519850.66 1367189.109 1397734.813 1323416.636 1170385.911 1953965.098 1705098.071 1498581.458 1775202.871 1910236.685 1706218.012 1656198.598 1448914.708 1809668.018 1889332.122 1691966.632 1756708.239 2136281.57 2055716.263 1636626.296 1895342.272 1728087.794 1698342.605 1573715.409 1474084.332 D-Glycerate 1421278.661 1334967.025 1264638.751 1340867.015 1207622.905 1299613.245 1245824.846 1378966.946 1219414.941 1177196.888 1233450.168 1236559.069 1117987.88 1127669.445 1154335.655 1071737.02 1632457.72 1636554.123 1605110.387 1779909.025 1427791.535 1390375.421 1479123.292 1330075.835 1533201.713 1552603.714 1460979.465 1399904.202 1717935.834 1759343.23 1706400.928 1893701.808 1322223.059 1250164.891 1158670.827 1238751.469 Hypotaurine 155341.5905 143437.2214 132491.2224 158298.5353 130529.4126 109057.818 105995.6461 96533.54925 133692.8162 106525.2752 118536.0725 118196.5223 105801.1035 96769.66602 94929.70219 95533.00726 143150.4238 109021.3981 99372.92822 124504.3157 133562.8351 127303.037 124317.7792 111704.8257 107233.2502 104023.5705 121453.0624 115172.8518 133951.9307 149987.6121 135336.6549 141019.6035 179883.9404 173413.1755 159663.5293 183951.7769 2,5-Dihydroxypyridine 103221.7752 73821.43748 83197.23081 82848.36194 140026.0507 72887.81733 55381.55058 58329.58129 58885.39828 74204.47192 62121.00763 58799.99202 91909.91262 129907.5842 76295.03271 81648.4085 52636.09021 69776.58586 42609.98365 57025.24925 109573.2744 81971.62081 87827.16288 83700.22021 59931.87664 77316.25349 56515.8731 86936.21565 62780.94267 78420.31135 75189.13535 78984.51816 116186.437 78979.62706 55642.42096 30218.45769 Hydroxymethylphosphonate 42135.33551 46676.27253 49825.1531 52307.83132 58684.07975 62986.2566 59140.81351 56430.68445 43089.04076 36312.52173 44481.20778 47250.34542 36715.56653 40702.34984 35125.02121 31369.72349 104290.301 98980.97196 100133.2071 127869.6552 39801.42723 51314.45531 51844.86783 46010.77466 66968.6299 52951.88385 55756.69615 50558.98921 45141.78811 37602.72951 38254.76129 53209.40133 54493.08456 56771.88206 50993.09682 56799.58539 Uracil 102769.0164 92130.24373 90746.70298 119760.458 123216.8987 97254.25579 98646.75801 92768.45239 242184.002 215226.981 204698.7995 221845.0312 157817.8489 125831.3764 129939.6032 129568.2855 551159.4769 440431.4007 429942.2494 517245.0771 78064.1569 83864.25684 69283.76146 147231.743 170242.642 132906.4378 138284.4163 132755.9024 444742.1827 389786.7741 346405.1986 443756.5891 178768.5308 167641.8669 145065.0258 139177.6902 Glutarimide 201152.168 223228.1664 181724.2972 196937.6582 113333.6907 106578.3038 104778.9121 111897.0563 61981.05367 67731.23332 61578.92653 60671.62481 80420.43502 83125.909 86319.80061 73150.79848 49758.75567 49622.88007 50323.96535 54010.90832 256439.7084 242188.8923 215810.4815 212578.0035 213385.2181 223130.6902 197900.7961 205263.3386 54237.98705 65445.23225 50339.44041 55273.27199 102614.1307 94727.59628 99357.58288 92193.38588 Creatinine 3857586.01 3561328.57 3453292.131 3281347.554 2009778.313 2018046.281 1847129.036 2107077.072 2662076.01 2867753.711 2731824.112 2673172.718 2619806.674 2489035.959 2677205.343 2418790.325 2810837.886 2352691.266 2359911 2458695.198 3051608.481 3038396.566 3099622.203 2815357.449 2429311.684 2534370.09 2726225.129 2328449.313 2922425.416 2486559.827 2725535.65 2849958.888 5249421.034 5187574.829 4722642.024 4903288.768 2-Hydroxy-2,4-pentadienoate 1112589.511 1266626.708 1110904.767 1283120.926 711937.8794 627238.2779 643047.3154 735904.0168 865579.8424 831383.4013 818362.2909 913544.5631 965951.973 907909.5793 855061.5017 893683.9928 556651.5464 540453.6073 533321.9044 560805.5242 1208877.543 1028312.172 1056130.742 1024503.553 918779.2133 876798.9959 893888.8969 938334.5273 828623.3693 782383.0575 833202.8657 866321.541 2021880.633 1834385.978 1768509.146 1836663.982 N-Methylhydantoin 50643.24443 51183.24308 52048.68934 49670.81598 57178.35746 62463.43583 47530.86507 51007.67568 94589.41733 88684.23805 78014.88375 84439.54612 79731.30472 79799.13037 64407.90116 68964.216 134435.0592 103433.6269 99979.11457 114181.0502 54709.74139 56474.41925 67482.15292 46446.48837 50198.27019 58210.35053 46956.91974 45109.7469 99907.36236 126552.2606 88890.69951 101174.5778 53288.3944 59145.14199 68769.13047 59290.25733 Maleamate 689555.4445 646842.167 602980.6468 575594.6782 699486.378 656041.3112 638403.7016 604079.3638 1028915.817 928643.7534 793994.5214 797491.565 808723.43 1021847.672 579731.773 692712.7156 1378194.906 1390629.923 1213741.299 1325792.337 823578.9624 812810.5413 734574.8959 897268.6904 753108.6372 704897.0685 656642.6972 665784.5522 1416129.843 1383026.804 1064608.112 1630314.804 865480.2576 699250.9139 765489.659 858865.1283 L-Proline 112459745.7 113144634.8 106523129.9 116031229.4 100360537.7 98583935.92 100651463.6 92378040.47 91539862.48 84488715.52 89747120.27 90090090.43 86623721.25 90560717.33 81866636.87 83348978.49 112794931.7 100415186.8 96638559.78 104500314.2 106682672.6 108214436.3 100099711.7 96220055.59 128243295.8 120516197.6 116732990.8 127666379.7 106742296.3 94947957.54 101070098.1 105479370.5 98732733.76 94439263.82 93718786.06 98340592.78 3-Methyl-2-oxobutanoic acid 526469.0818 807253.8506 664104.5531 688479.606 737295.6407 848158.5154 892565.6024 836264.6865 580105.9545 917762.1555 892807.1626 1010711.247 452577.518 831164.8775 808832.235 774059.7849 1085800.562 1106306.61 1240261.744 1188741.878 441712.2909 591813.5518 598553.9348 716456.7162 493008.5802 600959.8188 674885.0273 705435.5749 674231.2417 1194689.234 1152128.643 1507411.337 779492.024 1097162.601 1305001.445 1233493.353 4-Hydroxyhexan-3-one 2905922.113 2716174.357 2578924.676 2918498.565 3315627.347 3425125.6 3343373.96 3410238.09 2948902.667 2700539.278 2885439.17 2223806.189 4609610.683 4189058.443 3679339.899 2760193.166 2212064.598 2534483.522 2233897.172 3528348.856 3936564.089 3906515.117 3701578.912 3421683.172 2770175.08 2769777.218 3122362.553 3213932.856 2365805.279 2823221.714 2387637.977 3326315.421 3912320.598 3349228.447 3069700.181 2911799.332 Guanidinoacetate 74861.48611 61656.48692 58848.6861 66488.10238 65383.92166 60876.90142 61585.83884 61892.80392 62552.6234 82873.344 54115.97072 69812.00145 74117.79227 66538.13449 74773.79422 82174.85242 87594.32737 72333.05114 73279.25669 61799.54567 63754.78863 57456.87927 68943.62778 74637.45922 62667.90373 76367.09163 64126.2821 73173.96175 82755.05442 84033.46238 78472.92239 93336.61107 83581.40507 71564.96991 84904.41721 88921.21567 Betaine 163537983.7 141211614.4 129535095.1 132527554 188921209.7 162155429.6 168388952 153957372.6 134539639.2 125295708.2 121827637.3 130091784.3 110310831.2 132831638.5 111740928.4 127238327.6 154842437.9 154429213.8 144811816.2 165733844.4 137746967.2 137527380.5 136436787.5 125024866.2 147595678 148956984.3 141875462.8 152809749.8 146198235.7 159771088.8 143022032.5 176458160.1 179754988.6 170778718.3 174206593.6 139055875.1 L-Valine 2311122.478 1999974.955 2039822.64 1941217.066 2307363.714 2167920.78 2318435.006 2230448.964 2169316.737 2091042.723 2066937.279 2099939.489 2375532.385 2300162.897 2305480.03 2281962.977 2706468.706 2286897.71 2178885.777 2331054.935 1711056.316 1660579.103 1769162.813 1830994.473 1888380.211 1962798.335 1793526.434 1756338.317 2114908.239 2446526.551 2242949.027 2356704.759 2750371.946 2658545.338 2722606.87 2558417.537 Succinate 30891690.22 29089111.78 28235989.74 30202706.78 22536736.81 20181997.29 20428771.12 22075499.89 26546096.86 26121985.98 24954006.05 27625484.66 20809452.42 22464848.5 21961984.27 21555910.96 36239896.21 32887856.6 33822095.1 37561679.89 23176628.01 19806203.41 19965065.24 19987930.56 30415153.51 27149765.68 29165185.15 28250327.37 31966528.38 31869226.29 29868750.34 34173948.83 25963720.35 26230859.74 22388009.7 25303938.74 5-Hydroxypentanoate 86365.4425 95463.55127 142510.7693 160377.5582 206277.8754 109328.3697 93523.64919 120633.935 107104.5318 49508.85776 76931.6906 146147.5623 115400.5535 169436.6561 138879.0711 103915.0436 87447.90645 82358.86318 72336.45791 196987.9953 94708.79904 177957.8365 149927.8287 152728.8029 117808.8905 96850.86298 58632.97879 127569.6532 138043.6905 122533.6937 116110.2371 154226.4092 143449.9416 137964.609 130156.3982 110608.6966 L-Threonine 5353686.355 4661920.106 5439372.643 4878229.841 4149361.758 4268645.697 4158424.237 4596390.821 4170046.902 4424561.604 4328518.278 4693059.938 3832576.091 3860481.895 3867246.935 3625123.716 4286908.524 4319288.71 4383562.175 4213736.532 4584934.079 4502263.257 5043539.5 4137623.169 5153378.623 5373575.319 5240945.449 5538977.669 4536767.162 4661780.705 4246237.901 4789050.604 4339921.658 4119766.835 3964657.903 4083336.325 D-Erythrose 115382.8319 110804.8633 94475.44437 114039.922 91494.29351 96150.98053 88843.69076 138334.7488 135327.9203 113422.2602 111954.6324 115817.394 107041.0143 141484.9013 134138.4352 156175.8194 146359.3013 171745.5636 124642.6769 130049.4227 200740.1888 105327.3486 111808.1268 106544.0484 100618.1913 102346.5418 113095.8964 105251.2715 136545.8338 130351.4357 120040.7646 163390.0314 135117.3461 122717.041 157020.2635 191743.1424 4-Hydroxybenzaldehyde 2371449.355 3480416.655 1419873.41 3259415.668 2311501.802 2619785.978 1609195.165 1975616.329 3786459.915 3482867.098 3488312.159 3844843.769 6138409.563 3548258.949 3921625.04 1974812.619 2484141.257 1915202.448 2987793.235 5507614.182 3471397.407 2635826.513 1990409.51 3274054.265 3964650.942 1670173.091 3933097.511 2000327.713 3836489.984 4001413.741 2683316.596 5158779.418 1399791.45 1724894.029 1706689.297 1644393.227 Picolinamide 2893867.398 2814419.516 3264158.348 3013777.607 2019855.256 2601469.063 1861022.557 2328867.098 1550203.717 2201533.221 1384365.079 1958621.615 1725737.029 1897966.264 1905939.402 1559577.964 1789709.492 1189782.141 1550452.717 2268352.454 2978183.919 2344576.869 2686708.476 2906260.675 2522574.749 2407893.746 2402773.576 2087242.084 1351464.856 2103680.749 1676229.736 2602837.952 3755074.775 3789107.853 3307386.265 4086031.706 Phosphonoacetaldehyde 6325836.542 5991202.157 6035030.456 6167987.09 6215563.878 5462057.754 6271843.243 6304643.255 6929652.605 6316046.958 6004159.27 6425494.991 8122587.084 7725856.908 6822688.034 6773920.381 5838578.077 5580414.95 5345637.398 5337932.426 8139297.654 7017767.988 7220025.871 6699274.699 6676911.158 7238057.447 6246168.742 6922296.302 6479622.6 5419890.43 5170905.983 5947247.183 5357477.734 6021217.883 6064852.15 5791527.957 Taurine 1405638.143 1401923.74 1315902.399 1342608.598 1694474.125 1570291.742 1541283.715 1668780.252 1428663.81 1326484.024 1359661.336 1418162.962 1484307.467 1348919.466 1425472.259 1326894.312 1668668.628 1625248.703 1563276.121 1678600.128 1443880.169 1319043.645 1350230.738 1280844.092 1547853.539 1482812.041 1454081.878 1500477.254 1764594.595 1611817.852 1674309.156 1778826.323 1725655.901 1631035.595 1535572.44 1557930.775 2-Hydroxyethylphosphonate 706827.4323 784810.1955 783703.8972 730765.2957 617054.1417 685625.1684 873024.4116 756376.9909 563560.2088 616617.2324 592916.7654 687485.6591 603482.9123 613174.5156 594532.513 624667.7534 801732.5724 721608.2527 683591.6411 830258.1637 729088.4981 776690.4111 770111.8808 764101.648 813970.1218 794838.7734 829302.6438 828721.6027 854344.9837 719609.4399 690306.7329 907302.7791 719733.7663 641479.0146 613529.7211 686929.4701 Imidazole-4-acetate 96548.65482 87080.52429 95884.90753 84594.23917 107926.1852 135710.1476 126215.9364 125467.8022 66513.32863 69689.54604 76193.40383 88018.73026 73772.32462 73772.6793 73046.29357 103919.2292 80333.05638 86163.04902 87305.64501 93674.35747 82112.60135 72222.50884 74101.81184 77251.74144 115712.3276 124552.3715 122181.1645 112879.9471 100097.1889 94409.75836 76037.57117 101029.5725 64810.22351 73805.32354 89104.85179 88152.57295 5-Amino-4-imidazole carboxylate 77732.40761 77258.71962 73502.92907 75079.64019 75628.3179 76637.31179 71006.73864 78663.49347 83785.00736 80746.56576 88069.19123 86982.7408 104703.5694 104597 108363.6566 110015.6081 65175.97334 73467.43696 58915.96237 63283.62065 92716.37978 95531.39076 91736.84255 84230.85743 86026.65851 87214.61433 79134.2842 81079.90624 69068.65094 69693.50945 62160.97577 77436.82054 71053.60222 68839.95691 70920.92666 67586.65979 2,3,4,5-Tetrahydropyridine-2-carboxylate 1278863.243 1266023.546 1224730.446 1285327.28 1295901.605 1271311.829 1286534.992 1260527.34 1160208.599 1076933.676 1099860.634 1054827.757 1089468.446 1112178.315 1082907.564 1081915.622 1437661.824 1270424.651 1225169.533 1448573.282 1325755.678 1313832.866 1253595.763 1156661.22 1216856.233 1265252.731 1318892.677 1187705.124 1232415.056 1262362.174 1260089.166 1523384.057 1271837.407 1375245.878 1286127.429 1480107.158 N-ethylsuccinimide 1351329.29 1444532.386 1319129.389 1324088.262 891614.4768 906530.6221 786623.9249 841223.5904 630566.9354 619033.8719 555756.698 646873.5799 818926.8802 850767.1885 777935.9325 775000.1156 505967.0938 459572.3411 466201.258 446959.045 1670475.236 1658112.282 1544464.917 1508803.463 1519976.624 1458330.724 1313094.311 1382033.916 548349.0899 555832.751 468167.0493 516797.2843 732799.9747 758483.6744 720654.0461 751388.6699 5,6-Dihydrothymine 994752.8049 1027696.007 992368.0401 870660.2305 1112087.388 1192654.17 1099839.955 1031041.628 1076813.416 1046394.889 1083242.876 1154630.382 1129470.839 1132522.535 1073478.589 1044168.612 1337158.445 1125791.806 1039343.753 1074139.839 1013134.375 922440.0279 1079616.908 944963.5932 1020123.666 915577.9916 941981.7128 981743.2209 1142778.297 1160202.535 1155905.111 1417464.998 1254279.804 1117527.122 1051757.868 1125509.928 3-Isopropylbut-3-enoic acid 109889.5188 62914.21849 86442.30124 73592.24514 101950.4728 80234.63364 72703.17754 81541.05076 69541.4704 72433.11247 73507.31183 82750.15342 122036.3899 96374.13566 76327.7398 79921.49579 50316.26092 50427.98403 55365.5087 84571.59338 104886.189 64704.52782 101095.4462 89501.416 74209.12803 64042.79207 111585.965 104022.6666 63524.99516 49144.28557 55719.84631 86976.38663 59383.1745 74626.83002 59316.54838 69810.56685 4-Oxoproline 1473210.624 1296528.768 1187505.465 1497224.731 1972274.155 1218284.61 1168335.086 1166338.914 2325684.523 1629779.385 1442488.647 1628051.25 1832448.8 1531026.549 1395470.683 1389677.241 2679992.064 1890530.367 1763057.957 2319402.221 1968524.304 1461125.237 1229996.56 1059554.402 1704962.067 1359733.667 1323499.946 1454265.989 2397180.979 2074254.028 1754169.805 2586361.375 2465940.693 2004978.176 2059728.738 1835728.059 L-1-Pyrroline-3-hydroxy-5-carboxylate 8812049.604 9075152.077 8993814.403 9768808.132 6960674.964 7204435.898 7067496.625 7305817.767 8757404.632 9811707.272 9264817.418 10258129.18 7860216.137 8659307.199 8513430.998 8213764.909 10049234.33 9895499.37 10066652.6 11073383.84 8090178.404 8548631.883 8461913.923 7543439.025 8030214.279 8434672.121 8077538.559 7688434.434 10829409.42 11299887.37 11305852.83 12901136.92 11851201.82 12680939.21 12573177.72 12573634.65 (R)-piperidine-3-carboxylate 618828.6575 650774.0187 625593.4054 610700.5314 813674.4979 664024.5648 651394.5105 718124.7449 657834.8261 754050.3832 600295.3635 678387.9143 718864.0328 630355.9366 533860.0758 594951.1185 844503.9001 823161.2798 668931.5946 732843.0412 632612.9187 543054.5969 621835.034 709082.1006 763754.4414 793280.5189 650845.1253 727293.9618 818550.2474 738759.089 763008.8164 857790.1088 585577.4487 905002.4622 594394.1487 656576.6835 N4-Acetylaminobutanal 941147.5382 863311.2964 682353.1362 732256.2269 1263486.388 906931.4154 802572.6266 871855.7551 1105269.694 799731.7115 873387.8358 923801.0955 738116.8694 623358.4574 1100907.5 964098.1787 1134643.132 956649.58 1048367.225 1198622.478 617415.1163 581377.6635 667617.9536 658066.8936 796166.8292 826024.0461 948539.1604 649766.3371 1071510.994 1243723.632 976697.8056 1352749.301 1016146.585 997753.6241 1024117.857 1055008.132 L-Pipecolate 366571.465 330707.3869 315588.5606 366365.9563 356191.4887 330266.6794 311512.8138 380486.9963 334176.8475 307642.5019 341724.8357 319027.507 315768.9528 325451.3298 306527.2884 306590.5932 459340.6157 336978.5546 347200.6637 411072.0219 316768.2294 292645.6912 302226.3167 281688.8026 341790.9816 332382.8733 345492.9865 323826.0796 405969.9596 425274.131 353957.5923 438043.5456 342503.218 320694.954 317804.7333 349579.6197 Tetraethylammonium 270084.521 256776.4106 328478.3096 289548.9452 325537.3718 213730.01 217055.7403 380316.0836 168454.759 151955.981 133263.9643 213623.4994 313063.2972 255764.3888 216035.3683 362663.8129 119046.5374 96531.64995 103862.3324 228973.9823 376786.4659 343912.1615 354045.7708 405840.8219 239448.1158 377423.5714 269240.2996 243342.6142 132020.6678 123662.6827 160784.4361 203977.3034 358332.8325 261413.841 215651.2283 258586.4141 (S)-3-Methyl-2-oxopentanoic acid 5748118.449 7510238.691 6502591.492 5770680.009 5616648.211 7659513.529 7173707.556 7022752.741 7249006.027 7573166.01 7862657.623 6733756.051 6558779.703 7025659.135 7048956.507 5606842.561 6092028.757 9931048.846 8525677.68 6147127.592 5255757.45 6063518.959 5902734.66 4755207.798 4694924.036 6951984.481 6078660.604 5145883.025 6734805.483 9263392.491 8272115.511 6092639.17 10732279.54 12105022.51 11606651.92 9301209.416 FA methyl(6:0) 1301734.183 908226.6501 910629.7846 1311833.478 1633965.393 1288315.702 1503460.777 1379252.268 1148482.309 1017771.552 965477.2141 1036304.345 1864860.372 1563181.071 1187657.541 1096687.188 955584.1881 621433.5256 765605.5172 1509209.383 1811918.068 1304589.277 1553382.71 1326010.778 1165734.083 1085870.962 1018093.408 1324136.388 1052566.901 1003891.756 702660.0351 1529994.109 1295927.746 1223568.585 1347287.106 1380322.459 N-Acetylputrescine 425101.167 393557.8671 387013.6844 410968.651 310990.0107 285801.457 297812.3359 294868.092 386153.5913 355014.2059 341256.7225 360874.4944 321167.0037 334660.8993 338235.3885 332386.0662 479012.7141 443193.068 416077.2713 503729.7598 456534.246 364284.7586 378254.4205 333035.3149 499323.4139 401937.4868 456789.7526 404060.6783 368010.6455 481659.306 397677.2455 420909.6879 317077.9607 285396.8024 286508.3477 306521.2866 5-Aminolevulinate 13838228.37 12366055.74 11291237.32 12806099.16 12198291.29 10562808.06 10794296.99 11938001.63 11722105.49 13080969.48 12103227.73 12736454.65 10851060.1 12173852.41 10457060.6 10527684.66 12759596.74 11805833.4 11571719.46 12550377.58 14466575.66 12397843.73 13369157.27 11343135.45 12128185.13 14054591.83 13480458.54 13160768.55 13142603.47 13377866.25 12126847.46 14315427.27 11617362.99 10564358.29 9841128.062 10522250.8 Creatine 18456093.8 17604375.75 17496165.66 16376341.77 20395561.98 19235421.69 18197250.47 19959201.62 18025549.27 20593925.22 17612785.21 18692645.95 17399968.19 17741506.83 19291945.31 15058421.93 22410998.88 21206805.74 19382372.5 22355694.73 16928682.87 17245333.71 16828462.26 15575522.41 18746472.99 19824085.37 19391493.71 20205194.57 22517291.63 22724085.46 20397606.42 21852879.19 20784753.92 22294417.97 20191353.97 20691922.89 L-Leucine 1589329.663 1595149.968 1467124.144 1443739.543 1908117.985 1737606.345 1714022.616 1354164.281 1608075.376 1513377.585 1468256.268 1513469.395 1527996.746 1474602.645 1780375.36 1373223.917 1901731.023 1648710.116 1780274.307 1949340.966 1258289.254 1277460.224 1218399.201 1102889.3 1556766.306 1412939.269 1380892.152 1582581.116 1662038.117 1631694.895 1564644.385 1583087.881 2144552.838 2321777.061 2054376.304 1843646.105 (S)-2-Acetolactate 382781.7464 371537.7891 370080.609 408769.1195 249372.4275 251243.8828 252396.124 247322.8632 274605.8914 269629.7496 250297.2627 305176.1787 297466.0264 286413.8156 283260.449 281414.4445 253559.6731 234294.8166 220886.7203 259213.8007 365206.4196 359336.8556 312431.5069 311241.455 310852.3101 316541.0679 310180.2722 317483.6087 272428.9524 278296.9081 281881.3911 314948.0627 504337.8109 483217.2592 436609.8572 489997.9437 L-Asparagine 1268040.495 1323934.047 1115576.728 1218537.147 1150270.844 1061389.436 1005594.707 1032729.014 1151425.467 1299912.875 1071138.729 1228248.254 881641.5351 964343.3504 1005970.072 914138.7249 1405330.669 1324349.543 1226044.621 1434139.427 1288686.035 1192228.075 1169983.21 1178229.98 1190544.244 1301917.276 1143860.677 1287727.889 1433381.972 1412648.75 1284590.612 1620946.226 1164707.702 1154803.855 1179169.102 1037675.147 FA hydroxy(6:0) 230508.4606 221137.1983 329895.585 266717.2545 198374.8835 301581.9709 366454.4436 368021.4748 324210.2344 529434.3758 763551.4218 895146.6464 264193.503 385407.3836 535302.4769 508745.0198 564970.413 844193.5024 884569.9662 1154084.252 110799.5652 152784.7392 232144.4411 179527.8409 166839.1007 209960.5103 239854.8169 268759.1472 298114.4142 591937.6352 747014.0625 751913.2834 145677.0217 214238.3779 358544.7886 364939.5699 Ethyl (R)-3-hydroxybutanoate 288590.4994 335411.2199 382861.7971 327089.8895 412269.9383 579141.3491 486305.8109 466388.8428 1150738.62 1120236.576 1305863.692 1140881.68 817671.3701 747621.5494 841956.5591 645960.7468 983693.285 1370515.837 1318969.937 1013897.913 204523.2854 262062.501 237980.8519 227023.8155 305446.039 385696.118 359647.2052 289437.7987 734203.5435 978322.6848 935561.668 676827.9688 482352.2614 547269.9803 574341.3368 458998.8247 L-Ornithine 2113177.71 1809006.024 1654151.297 1516674.052 2052102.316 1846272.405 1869648.864 1813518.889 1856952.015 1879128.458 1783395.173 1585570.265 1861944.868 2040666.744 1728448.155 1650081.249 2557166.197 2051366.729 2249532.095 2196903.307 2033466.556 1581841.855 1656734.649 1389591.719 1904026.343 1909308.825 1732910.606 1678712.827 2635430.999 2280720.874 2188408.746 2330170.813 2178424.072 2076661.995 2043607.253 1700192.362 L-Aspartate 600861.7417 613357.4106 529186.8567 558231.1461 1515943.353 1534569.943 1369808.483 1409017.967 596596.9061 634515.9822 467944.3104 515276.4199 305265.8414 354322.8102 324968.3349 353902.75 1161202.839 1069348.705 924718.1064 1181113.479 1047849.046 992087.5589 1028358.441 982570.0848 629307.0346 653898.2702 571867.5398 623155.0646 1565187.651 1433424.754 1497790.176 1655982.056 1756502.959 1815863.769 1712448.416 1610756.09 3-nitro-2-pentanol 1156166.82 1365342.155 1141382.406 1233910.451 1280714.174 1582798.73 1421762.944 1257739.391 644193.8763 1067486.166 1187468.867 1048729.577 756373.547 1050649.606 1047096.535 848453.8264 1359298.991 1592882.209 1548831.153 1265846.262 947454.6134 1073847.014 1409912.07 1074469.17 1267175.243 1742213.401 1418732.847 1670830.207 1128733.24 1346942.321 1071552.958 1422414.104 994937.7824 919598.1061 937840.9951 1089080.994 (S)-Malate 49783899.43 42747219.98 42386819.5 44414043.34 72388722.21 59768285.56 64365451.95 71625096.67 28508301.63 25192032.55 23199121.89 26750064.39 40126018.44 37296292.09 36574716.65 37123537.64 60230018.52 51255282.53 50150122.94 56893474.38 84927457.51 71607088.98 69971591.72 71369207.66 50553712.29 54747287.01 51511770.3 54280462.47 69952493.08 64567863.66 63193981.76 70573112 72590813.62 60222566.45 54786570.15 61066584.46 Deoxyribose 746299.3857 767237.1891 761604.1314 854863.1423 569567.5992 611988.9482 611243.1299 680871.5878 1167540.485 1286924.16 1203122.537 1314594.157 941044.6631 1066492.318 1050320.168 1110888.598 1626454.939 1652965.9 1672936.817 1915775.375 582866.8884 593685.0583 616171.228 567622.0438 781475.3957 859352.8208 892584.7257 834814.1205 1383641.423 1487756.762 1514117.535 1673744.919 603270.973 642905.2768 593740.424 646977.3842 Adenine 2708504.318 2852824.721 2547700.933 2599197.932 3107912.389 2845601.393 2791534.053 3071938.833 2451585.851 2233332.98 2341509.4 2646998.062 1785589.384 1736191.769 1670891.009 1887454.854 5626362.73 4777128.635 4353331.81 5330069.001 2176551.4 2137512.322 2270702.708 2001563.244 2721624.53 2929528.455 2912655.447 3046391.921 3209397.601 3187787.247 3117202.344 3483237.528 3335658.187 3425318.861 3058080.127 3503444.958 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 1438311.172 1266548.364 1252252.197 1289656.12 902156.6589 906506.5441 880332.2359 842778.8694 1230086.134 1033686.982 1007195.426 1061165.147 964037.4278 970320.9756 919127.8666 935530.5546 1177102.014 1093744.414 1114026.645 1266353.108 1159774.022 1052630.208 1161767.203 1064741.5 1038289.047 1047785.53 1032061.766 1027889.432 1457732.639 1273939.847 1245344.961 1477048.181 2057566.604 1708402.984 1584537.087 1629932.678 Hypoxanthine 1190081.261 1290808.517 1166005.436 1189246.555 1109290.449 1245626.71 1113488.109 1176657.573 619069.5162 593897.0892 633103.5688 588553.0264 644642.4197 696389.0021 635664.5591 602951.1648 461696.1869 397512.9593 378906.2398 438378.5262 1089460.169 1100705.539 1098637.908 966283.0251 1227218.977 1300292.846 1175026.88 1171989.133 601599.6011 598665.2891 648767.8467 654628.3122 2430355.902 2100337.085 2171868.726 1971086.701 Urocanate 49849.34026 59372.82266 65896.8184 59411.03784 99142.35085 77635.15055 94624.80194 85840.98451 50807.29712 40193.04296 50205.51862 80340.98863 50074.4235 105420.4275 138122.104 92621.16514 43996.95331 38074.57026 30723.63777 43285.7549 119497.8301 120776.6591 138920.8952 103344.2878 67139.73311 75324.91185 88762.70243 153200.6757 43088.96686 32446.60248 47995.41156 44941.15987 50573.21352 54771.47405 62329.1908 70572.90353 Sulfoacetate 96741.72238 82061.94367 78749.89051 81743.41027 78170.77607 69476.89641 70290.33294 72346.68183 88256.56994 94174.92543 93227.32605 110788.5458 110512.0528 113064.039 104130.7408 109278.9157 67701.34769 60286.83263 57225.30497 59166.38484 103254.1819 101707.0177 98807.08551 90531.6893 88690.33513 79712.95353 90053.06004 88186.72063 72148.52438 72229.98025 66388.45725 69710.80786 89987.73878 81865.46499 76992.70145 79091.00339 Acetyl phosphate 80585.96857 76406.95426 75980.13014 75981.4286 74426.8769 82420.44201 87363.30901 89967.89039 51080.34398 47771.84955 47877.63367 52553.23738 88146.19906 91297.16501 80586.05836 74919.46069 33365.01286 33706.87499 34138.72271 35156.7094 79428.59277 72265.39405 75525.46106 68539.42038 89653.24068 75742.05134 88799.53096 81635.8533 35598.62253 36135.91045 32651.29502 39457.04896 74224.26138 77800.04799 60681.72827 68265.1006 Methylimidazoleacetic acid 69304.3537 72312.4879 64820.80452 59808.71881 65392.02353 51814.92957 51501.12748 66151.09224 50373.699 59294.80839 57885.44895 47071.86178 56186.61541 54263.15197 51291.03157 56170.09791 58691.78086 58426.32507 55297.73893 61138.96407 74419.89446 53232.41205 67705.52481 52103.25521 49521.81082 53782.61933 61382.83185 70644.73052 70452.02837 64032.18384 61517.03964 63126.08948 64789.07432 89571.16219 60025.84259 70828.10937 Carbamoyl phosphate 725912.8453 582603.3001 696919.5833 762323.8318 1005851.954 816255.3404 935313.4332 1038484.229 541292.4707 444439.502 558534.1933 582577.2766 1200563.154 1073941.087 1045555.2 1193090.401 649667.2617 596101.5567 540567.3609 571080.4311 829132.3307 800807.0645 833654.1314 747337.3584 982327.4345 946562.9016 1016962.911 998083.0561 507337.1545 458696.7278 487687.7462 518548.3014 696094.0147 565682.8194 516897.8956 622618.1092 Ectoine 116066.5704 98867.62887 90651.79381 129752.0862 126451.1484 163827.8266 171365.3861 105667.9381 109549.4298 103341.1686 134383.1577 117498.9583 104924.2172 116494.8665 113223.7819 113571.7723 151326.6715 128549.2207 144656.4978 120394.1219 154628.875 157242.923 119672.9579 111706.4903 134508.6138 136364.5756 107013.2718 126439.2362 146257.8172 101878.0176 143008.4204 157783.8091 124865.9605 122521.9209 154346.7447 140490.6121 FA (8:1) 112337.0116 89582.46634 73188.63799 106237.6065 136559.723 111415.8142 143455.2124 111765.8746 81379.04004 94437.06545 77337.44267 99015.23685 148563.7394 126805.7386 118637.6141 144133.9427 68923.78743 66303.10277 80928.1934 131579.7327 163695.4075 106389.262 137863.0947 109087.0906 90133.15899 81938.45689 97023.33382 113706.9048 84428.52939 81735.2967 64477.23118 103116.9484 86274.63317 81507.58869 102187.6621 115083.7558 Vinylacetylglycine 265077.233 252088.9364 244687.3772 256163.6244 146566.5814 133687.8647 169142.525 162030.3966 93362.54992 79815.52752 86466.82428 191900.2139 103292.1069 170640.4232 144516.4799 87014.36854 304132.8769 65306.46935 80136.03917 92409.78316 331593.492 281858.0085 278083.468 283186.6808 227946.1943 318582.9819 258981.9173 294114.9238 155290.7239 154613.6947 151074.1272 305441.0385 131855.8057 164275.0929 122856.4241 133250.4163 4-(Trimethylammonio)but-2-enoate 304929.7127 271883.9623 242045.4928 272614.3767 278402.3642 285808.1695 296179.3987 305127.094 240314.9296 206534.1575 212039.7579 258752.7917 194268.9187 194694.2081 237707.5815 222022.2794 328230.6242 286091.862 272320.8406 307325.3245 272288.546 252151.4782 226104.1525 232557.546 271090.7383 273419.106 281759.9824 283293.2625 289310.2656 284253.9103 252495.3112 317596.9028 348994.6011 325003.6031 346477.4568 343744.6111 2,3-Dimethylmaleate 274346.1067 227580.7713 256626.8588 243031.5625 142618.84 192671.6241 214684.5079 185809.6651 211715.1938 186910.3336 244495.1588 275723.0196 242821.1542 262087.3999 267170.795 246939.156 104376.2025 115955.7645 136735.8308 121587.5722 352631.721 329188.7607 277485.0084 294322.4729 195878.3087 190160.1801 173980.9934 236592.0096 153486.4585 156306.6823 181157.0997 205608.3807 349907.7946 394031.398 380472.1224 384784.4034 FA ethyl(6:0) 413512.6149 432107.3246 386024.9831 448451.123 452727.9203 450962.0815 415401.3153 457072.6853 465908.9279 453531.9192 468911.896 490118.7386 617293.6458 658982.4002 581015.7727 602892.9714 334639.1006 365824.659 323195.9364 368189.6294 545846.0134 619851.0891 498016.4016 534879.5854 459333.007 477064.1536 455048.801 512330.2237 401823.8957 419493.1806 353060.2376 449108.0682 428112.4455 410178.7827 373894.9514 418269.1727 FA (8:0) octanoic acid 3067491.094 1891146.409 2222591.487 3246566.027 4495864.14 3541041.702 3914926.437 3135251.59 2444839.617 2089831.96 1989282.821 2527555.19 4058255.521 3777324.241 2615312.083 2642714.337 2001564.304 1766928.192 1825702.18 3915349.943 4980086.351 3213767.794 3964511.271 3482952.13 2737612.634 2990568.141 2045265.495 3223890.167 2202919.23 2123506.413 1439484.421 3379997.112 2466924.156 3090372.633 3375359.502 3260629.677 2-Oxoglutaramate 1004802.411 991563.345 810788.6868 897338.0036 945446.2707 931042.9283 863082.1134 787255.4143 964104.1048 940392.5467 808191.8586 905724.9707 710888.4968 745124.6957 715883.7358 602049.2063 1295907.765 1146558.887 1060949.376 1187438.408 906030.5504 833213.4675 767578.7599 728911.3016 986173.3405 1036609.13 901499.0768 834014.5102 1294575.996 1324526.977 1117727.509 1241416.098 1250519.972 1260133.884 1053331.507 1099128.29 6-Amino-2-oxohexanoate 373312.8398 342968.1674 304836.3516 330856.032 349632.9099 368200.9938 362110.8764 384129.0498 357370.3219 360485.274 329256.8539 370252.8605 330285.3565 392040.9272 372440.1844 349414.1259 412542.0556 400110.0997 371383.3633 429048.6528 371742.8271 380052.3952 369771.9371 319455.7222 341736.5996 359806.7577 344072.198 339188.2389 429900.1147 441082.2429 395291.7028 400087.741 377582.6325 421236.7595 363878.0727 459712.3079 4-Acetamidobutanoate 150991.3887 190496.765 185650.558 173792.9599 178118.2861 164801.3292 149712.5213 176480.9596 157813.0171 170895.0153 183765.5364 212189.4246 229507.3409 207373.1787 203411.2324 211364.6406 160452.8589 150519.141 141338.101 169885.1472 221198.752 237348.9501 200294.9264 201070.4118 167763.828 185700.1981 205116.1174 205081.463 177454.3686 146181.0465 138167.5186 192166.8536 158945.0001 197093.053 162028.7984 184406.0307 4-Trimethylammoniobutanoate 866270.9758 1015259.731 843798.996 909126.7349 853122.1684 865449.8579 833032.9259 951103.5107 826211.1473 735353.9736 845492.8088 802744.9358 628409.7875 706225.1314 659871.3666 719220.7877 1083907.659 965908.2756 983841.3118 1322879.774 782318.0717 773730.5316 822667.7681 747937.9996 803648.4852 985645.9888 783440.401 938828.0097 1036776.301 1007222.667 986101.6719 1232654.899 887110.5217 876110.459 843840.6396 970960.7716 2-Oxoglutarate 19643704.38 18262493.27 17406185.76 18617469.18 18391534.92 18496405.47 16102918.75 17749999.4 11155691.38 8854849.564 8898822.912 10189079.86 9696960.501 9732311.775 9335622.184 8984377.892 10812545.07 10309167.59 10006099.64 11528244.95 22968924.76 20727389.71 21847528.28 18650403.25 19483267.67 20352359.94 19830933.6 18852918.73 13363744.77 12675410.44 12556941.96 13741404.23 18440373.71 17786940.45 16598097.3 16724451.71 (S)-2-Aceto-2-hydroxybutanoate 291360.3712 246505.6212 237404.6501 272500.8848 199488.009 164168.2889 161650.3233 169503.8442 358900.9803 343961.0185 341268.7882 340563.2859 223324.9521 250156.3745 224401.0805 206321.5632 546482.8905 485027.2029 416769.0065 438467.2551 225637.3674 185570.0833 216210.1951 180105.6721 310682.1986 246549.9499 252978.4019 282624.9893 521895.7597 440048.2691 435992.5204 451217.4911 236238.3993 221980.5675 207337.5965 220710.5485 L-Glutamine 67213480.43 66998647.87 67239575.09 71073055.92 99779922.94 98189497.1 96911951.33 98428442.85 64274857.73 62890003.24 62875237.36 66962590.3 66616042.01 65493199.92 65466004.79 68373382.02 69400915.38 65763383.74 58738909.42 67627787.65 66331576.67 66954948 67449133.97 64879845.54 69926329.41 75826628.51 75388937.43 75674075.56 70292598.06 70456867.96 66933663.45 69050363.54 90952433.02 98210510.24 87433077.05 97113091.68 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 82267.69959 46817.39879 47282.46927 76299.09307 86768.40647 71582.35182 84313.54575 83516.67042 73890.8989 89398.46354 92785.82139 84590.36732 114410.74 94832.81359 108934.8214 87755.98738 77518.85736 70732.23024 73841.13142 75998.69418 94726.38415 78819.47952 100405.5524 74887.66044 79024.48355 49688.48962 63517.96618 97790.50663 81200.02071 69122.29143 81163.87711 63622.62281 55176.71035 84897.90575 54455.80477 73338.80116 D-Lysine 490964.3298 473918.2554 417502.8456 439067.9126 275837.0788 261699.6731 252690.1312 276676.2952 155720.2021 134217.7962 145355.4766 149626.3893 180147.1347 218190.4984 196058.4937 209823.7869 119937.818 113739.1607 108372.6274 123057.2441 705597.651 578250.2777 613879.8881 656686.8231 482507.4301 465380.3948 476838.8872 440134.0165 138211.0217 136197.343 141124.872 141895.889 276180.2898 282228.1752 271175.4962 281082.7783 L-Lysine 621092.3042 498583.8186 517759.349 465276.2092 819719.6215 697082.9418 738567.6059 711771.9811 803677.3003 858320.8892 778930.6123 655631.5619 747318.5473 832103.7144 693350.5832 534158.5028 1085931.065 947863.0088 933430.7248 936942.1144 513541.5506 390161.7577 401508.0007 300735.344 606005.4496 504521.1871 449769.0734 403818.1565 1178763.611 988199.2484 936208.7689 956013.0485 1035717.611 1020053.059 990237.5418 771431.3523 L-Glutamate 13592613.31 13692917.13 13234760.48 14096845.87 8117092.634 8438819.091 8294205.8 8759531.492 5418690.085 5356018.605 5436508.263 5801914.364 3761145.188 3879569.547 3712269.032 3999903.985 5664181.721 5050494.756 5139138.557 6229687.749 12227549.29 11350339.92 12533598.51 12496386.51 12568412.37 13614133.38 13549701.23 13604385.82 6982817.922 7100519.607 7323053.653 8361027.661 10294133.9 9736060.208 9881403.886 10372456.35 O-Acetyl-L-serine 439076.1127 432568.2654 370967.0724 381355.2085 373028.1886 375397.4447 362029.8186 355274.1871 347599.0938 344833.1847 314764.9569 362317.8701 272189.5804 314893.1046 271515.0737 232618.7807 510240.8686 477244.8204 482874.9799 488179.0025 389383.6191 364512.2624 364187.416 328375.8466 453625.558 470679.5487 427179.1905 384701.0658 485438.7587 494919.0113 430482.3418 495370.7856 474069.7049 445033.1493 403528.3002 476018.2611 L-4-Hydroxyglutamate semialdehyde 96959.76945 97449.21625 86038.49638 77123.38485 114196.3608 90301.37076 88123.18883 105557.1848 91015.10795 93984.66756 90767.72049 86233.30033 87009.3311 95728.81564 99702.54801 87972.42277 113435.3708 124503.9682 95093.45716 127471.5304 85438.62281 84497.9354 81000.20774 82538.0066 88025.22616 86855.09594 85288.45069 107003.0129 121411.7155 105982.2846 107992.4522 126983.077 83843.2968 100364.4408 85033.31521 96069.80966 N-hydroxyisoleucine 450485.2679 509607.2814 430658.1312 414417.7903 553400.2735 583093.1357 544207.8521 556864.4016 498969.4463 461771.7755 530644.9951 515740.2955 430842.948 447978.7688 408631.4608 419230.6368 632305.2491 577177.1855 485648.0267 603979.1026 423371.9898 422873.7135 428096.3334 407852.65 459443.7075 485960.4791 464625.3172 450159.7202 611784.1353 546721.6445 562172.2854 625048.9617 602180.5567 593155.4498 527436.097 608165.4007 [FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid 0 41436.49986 43414.5158 64116.45364 61634.02109 125131.0458 125066.2587 56509.13173 0 104038.4128 88589.64009 125051.6329 0 0 73796.55381 95243.72434 73273.56907 87014.03811 123305.1301 122453.2514 0 75291.86655 61688.91057 61670.8727 0 72538.96929 58848.22675 61903.32646 104448.2451 95376.07174 126003.416 189514.1035 116020.5759 126721.3777 102227.8125 236758.3681 D-Xylonolactone 11217466.82 10222474.91 9713569.981 9571377.274 7858510.039 6676862.41 5775749.234 6416897.768 16099070.95 15893434.84 13644067.96 14250382.27 8606951.551 8836695.392 8502253.106 6940988.258 16950254.27 15120831.88 12147504.13 14698996.5 6701781.496 5372389.935 4978820.995 4706884.895 9357395.576 8419101.074 7508650.9 7244355.676 16326564.22 14671534.3 13250403.47 13964403 10130682.08 10549385.55 8441751.19 8048370.404 Cinnamic acid 0 176330.6531 0 181101.1291 0 87757.29976 0 0 280865.5987 200197.3381 254943.1017 190329.9004 395569.3612 212447.1613 228489.8213 0 85991.7025 77907.97723 88562.83638 186541.4621 217662.3247 89036.72461 57515.19623 84590.59277 298073.1157 0 240951.4563 0 257071.4837 147417.9309 92411.53501 261143.3627 0 0 0 0 L-Methionine 2176690.718 1926437.648 1998032.822 1879093.02 2728915.163 2573263.524 2586085.6 2638717.593 1860360.598 1848191.452 1740406.86 1727890.177 1778289.805 1905533.109 1762473.937 1825022.933 2311372.704 2103851.326 1964461.7 2059840.525 1513785.797 1420956.02 1471907.335 1379987.79 1854170.377 1920300.519 1895696.384 1758333.91 2018641.222 2161133.333 1884710.293 2160021.675 3328855.182 3298776.608 3029590.928 2787927.321 N,N-dihydroxyvaline 285477.3525 291357.6819 218912.6345 209405.7536 225660.9782 279367.3775 269354.7849 341027.8072 334297.2526 348147.5109 343741.6689 430868.3302 333682.405 292038.4545 421132.7419 369679.8835 398436.1616 411230.5411 306053.2223 283329.5624 152762.317 212105.7687 167682.3034 145100.5415 253498.1641 291117.9057 202016.4277 227368.1833 376377.6824 312100.9112 386882.7699 268909.3299 280056.0749 326176.9829 397049.5771 236276.4553 D-Ribose 235616.1867 233321.5263 212109.5351 248176.8429 141492.2334 151413.5222 145686.5232 151969.2965 185332.4611 197689.3221 187967.2769 195737.1501 192847.6736 175571.4426 178908.5218 183810.031 139080.3221 120187.1825 116308.1965 137988.6153 208963.0216 201433.5769 195669.47 179593.5515 183387.6728 169078.715 172538.7782 198345.4846 181747.8347 177021.8136 182835.8724 190832.7029 348833.9617 333855.9773 327502.677 360235.8986 Phenylpropanoate 172666.405 198096.4041 203947.9739 186340.8282 253609.0552 356529.0455 353189.9934 322823.7634 390686.2209 374671.9784 469188.6488 343419.5651 319355.6133 318364.872 375525.608 277092.8761 269414.7582 377560.364 319597.0559 221811.5199 225426.8605 176213.6293 194441.0365 150243.3048 201742.6407 281122.0011 230893.2905 182411.2957 377399.1953 457022.8188 372615.1276 295956.6597 343733.5705 412506.9004 341473.0886 366917.1823 methiin 268630.2553 306896.1276 363774.5906 299292.0106 186861.0915 186050.3283 174829.9512 191807.1665 264618.6492 314418.5008 342417.4464 274083.0467 288720.2265 279787.2908 312324.2554 270423.3292 221765.2755 227323.1988 201073.3746 265726.8166 286638.79 325009.2438 292705.5183 287479.8048 235099.0753 265052.4329 215613.9958 278475.3853 254220.8817 238891.383 232596.8684 288196.4495 383824.8435 464224.9489 253281.9005 409403.0781 Guanine 119922.9806 119596.11 112791.5808 114071.685 211965.8139 237780.9474 231049.3723 237447.0881 220257.397 197452.8622 212696.3901 243206.1506 150845.6817 165640.0179 150300.8651 167306.539 703661.0389 664583.3728 596928.237 699804.7185 126276.8828 114479.3414 121237.2413 124353.7822 141097.9811 123694.4309 132305.4735 130795.9456 488039.1463 521509.6831 477425.3134 556794.0402 379759.7916 334973.3553 331634.1467 332275.1942 Xanthine 1965988.829 1906269.096 1757634.45 1794269.486 1900632.236 1884357.221 1921828.326 1927346.177 1434027.956 1503103.201 1472951.157 1512112.628 1417258.849 1338354.101 1350956.909 1266457.669 1927930.473 1887766.28 1833146.105 1950706.581 1454229.11 1450596.97 1465143.391 1346061.288 1838072.447 1967088.764 1831040.43 1792649.453 1933039.941 1856196.852 1810420.911 1973301.812 2840521.427 2739554.191 2538277.982 2823458.12 D-Arabitol 173696.3704 165681.3987 153200.9772 153075.9323 107435.9232 105678.1632 104030.0481 107838.2115 145223.4547 144657.9792 141356.0547 135456.1541 157367.7876 149713.3407 133659.9422 133124.0551 141142.9235 131606.0798 123309.0157 124861.6411 136205.8485 139798.7807 138759.0362 131608.225 125615.6589 131691.387 115839.3734 113736.2911 148691.5996 146963.1619 134017.011 153627.5761 227730.444 219288.6782 204086.0215 201629.9994 Dopamine 85895.51286 93735.92745 79015.0679 81316.75073 89595.76949 89715.37913 80480.3477 85873.87494 110997.0031 80230.60973 69988.53518 91276.83618 139954.1944 135126.3951 121599.9152 138687.5146 80604.37053 69522.74255 68688.99584 68202.69025 127736.4841 122759.9262 108842.3057 107493.2754 96111.33071 90003.40852 82860.57806 131780.6748 80576.86931 84953.55508 76639.25585 100853.1525 79500.91108 102746.1732 72252.51057 84868.63065 3-sulfopropanoate 567978.6996 547614.4212 434873.2217 554270.8478 611158.5552 595203.027 570692.2288 633515.5703 532975.0592 553121.3525 534333.0701 552657.958 679950.2965 658052.8682 622305.3023 612876.3256 435341.3971 427833.0484 388800.9995 423966.985 655567.7966 661216.8493 685162.5748 554158.5447 583297.2244 614918.6671 597675.0279 630977.5418 410837.1489 464731.3666 401690.4964 510519.7072 558661.0427 533480.0441 529213.6992 530571.6735 Hydroxyacetone phosphate 1420631.584 1389702.02 1380859.825 1472248.612 1383798.44 1358607.685 1333015.111 1513233.306 1163547.078 1163240.006 1219098.192 1228888.231 1323129.107 1250501.701 1252306.113 1285095.552 1445525.138 1470116.638 1351428.629 1451379.159 1393462.156 1403406.821 1437309.921 1366961.438 1517738.5 1569386.6 1588799.479 1577656.494 1433137.616 1410856.592 1362147.844 1622475.832 1411139.589 1330939.909 1386225.491 1435531.894 Propanoyl phosphate 2250775.133 2245418.031 2055366.162 2084630.249 1535898.637 1532087.351 1472441.604 1486118.574 1515645.139 1537141.65 1428562.176 1559047.612 1211683.77 1260832.196 1279564.92 1232595.604 1854130.699 1811867.382 1674237.791 1839857.741 1817716.415 1803320.982 1766800.799 1608064.375 2287462.086 2340745.809 2243759.136 2196816.467 1795429.306 1774899.07 1690531.909 1822078.534 1641607.882 1587253.628 1483643.61 1514744.398 Imidazol-5-yl-pyruvate 1271452.327 1273300.779 1283255.422 1221203.594 1632587.24 1869011.416 1881437.753 1806339.01 1500911.972 1464870.845 1750051.707 1842416.737 1309644.962 1485858.099 1275136.258 1381337.117 1798606.229 1949341.486 1471990.986 1893626.944 1163945.056 1231760.936 1197359.845 1316211.579 1319064.425 1527635.435 1305895.682 1442877.226 1831533.694 1891017.521 1905734.314 1901224.303 1305761.96 760606.224 1568366.413 1045206.066 N-Methylethanolamine phosphate 73639.10675 79318.59751 83364.3049 84956.30079 71038.4135 75483.19682 89653.92366 80519.25344 79627.00352 75866.61274 69936.46917 93161.99216 52149.20219 65038.62952 66764.2366 47906.79598 96503.55757 83904.25786 90485.25176 101251.7905 73243.6671 68529.91997 79035.92656 82515.79817 80479.78621 88678.6812 81787.58741 84288.14024 87088.25963 90087.58118 89870.40032 125795.8294 91326.36941 75087.19912 82680.71917 85378.77451 L-Histidine 2343102.996 2201293.243 2480001.343 2412075.121 2409935.316 2203751.718 2246106.19 2343848.669 2553031.637 2556625.266 2553766.442 2730984.439 1613602.964 1644414.848 1639843.877 1751902.679 2783218.432 2364185.317 2598533.512 2722643.167 2247256.572 1929112.176 2236332.334 2009588.406 1897004.107 1910691.915 1952844.115 2023095.541 3067016.017 2664965.487 2768419.645 3327669.772 3459276.49 3116952.627 2730926.065 3101880.358 3-(Pyrazol-1-yl)-L-alanine 312244.7868 296045.4899 290555.6901 305523.5942 350571.5853 334371.3316 322103.3308 369969.3165 297008.9301 342899.1844 261973.9518 297191.453 297011.145 304046.1454 320023.7792 302637.2171 396636.4155 315357.4777 291931.1279 316097.9353 299733.7839 286895.7513 305988.3877 285332.4352 336668.1151 298451.6343 304302.7663 300246.9908 386082.5679 365533.7946 279045.7746 347976.2852 383439.2251 337058.2157 356108.4712 307084.4475 Orotate 240112.8497 216153.7628 182181.7815 177244.7722 693183.1656 637173.5913 598408.0994 564726.8409 125015.5784 104048.9584 93856.80315 101445.047 141627.2046 151973.0486 124323.2566 131865.1139 177141.3562 129374.0003 136520.0052 131357.4482 235642.3239 220210.0476 213938.7108 174489.7168 250199.0137 261763.3282 196795.5891 218258.0923 116268.6619 125362.4233 144986.1461 114402.3478 632707.176 644083.4184 542974.9178 649503.4515 4-Imidazolone-5-propanoate 952277.9125 915468.551 862748.7965 801591.5176 846350.8478 780025.892 834819.7729 869704.8202 874524.5783 869425.423 961685.4443 952173.7212 834758.2829 822847.1388 804529.3159 828809.4137 1336803.025 1233392.243 1135388.453 1409576.83 831779.6899 817903.4819 844880.278 827330.4193 811602.8673 958608.0289 917442.9037 991420.8545 1247999.055 1230464.021 1322660.724 1449047.09 815538.5283 854657.4095 784488.1254 849285.1123 [FA oxo(8:1)] 5-oxo-7-octenoic acid 144410.0542 126326.0321 163846.2191 183984.8417 170550.6108 147805.8258 177642.2486 191438.897 188432.0362 173575.9539 231532.9651 182620.3417 255570.3824 176917.4711 151638.8348 210188.6499 95492.58694 99625.08708 79471.99473 101234.5486 256798.4668 184570.6283 187781.0894 203357.2289 163872.864 199363.8844 128692.0782 144380.1183 101172.6365 109154.0744 141996.5931 131344.6609 174562.8473 166688.6446 114904.3132 120937.9137 FA methyl (8:1) 82315.98581 63074.23183 76463.09565 95045.49413 120594.1536 122276.8478 134695.5242 98394.07034 76359.80258 83861.54637 62073.10194 84806.80606 145473.6636 123231.8374 93863.74342 96514.98157 56665.3399 62635.77343 61612.17112 89999.11584 162641.3296 102611.9809 106581.4812 140149.3558 79201.56065 74134.11901 85668.96121 123381.7989 86142.87014 83203.40852 64734.82252 112652.9355 59776.19906 99527.30653 102787.4351 109550.4144 Homostachydrine 135744.6669 152220.9007 156336.7943 141029.394 146074.7019 162683.1554 135083.968 163300.2811 168208.0821 161237.7326 150753.6281 145078.3885 140967.9458 150511.6007 141044.365 128382.875 177564.9339 165973.6927 165364.05 186770.5465 139073.5361 129775.919 136123.5631 130304.8252 150036.2829 136039.3837 158561.8527 179825.6455 184312.9208 158585.4506 178813.4763 186522.8548 158219.8927 156464.9589 160794.9521 187463.0348 Allantoin 52669.87752 62693.01948 69529.5402 66572.63656 48910.635 45827.27876 45944.85831 57414.41434 55204.33796 55813.93631 50487.41536 76488.05745 59538.10159 51785.70026 37811.88858 50297.70272 50649.23976 48005.85871 48763.54738 54609.94413 65803.8542 56051.74949 67436.68121 65524.89201 69390.01638 58026.2948 55135.0363 68471.0872 69883.11849 79533.14372 71989.43449 86034.39344 109283.0974 72236.26421 76291.98531 96017.46833 FA oxo(8:0) oxo-octanoic acid 307126.4475 228223.3285 208282.0633 240812.9301 315464.7324 227356.6542 230532.2597 274432.8914 254221.6927 256689.7428 255753.9792 228639.7007 405279.0029 379647.9835 505172.138 415819.7059 206874.9197 216962.7352 234531.8804 228293.155 360345.2838 409982.8294 249648.0939 295889.2754 470753.34 245212.6235 207728.2014 404800.2092 303655.8355 241265.3435 198156.4728 325596.9163 318046.2576 260099.3293 336704.8712 199763.1687 FA methyl(8:0) 9308922.368 6655586.338 6706779.894 11182525.23 13717309.81 12353606.64 12758594.74 8198643.029 4807665.192 6920619.593 3988546.462 8097359.59 6994563.177 7839159.697 5484951.79 5434650.591 4262310.646 3376807.244 5631313.447 10085599.87 14873801.8 6854058.754 11119893.58 10028081.65 7085450.555 7809682.291 5159719.697 9650509.955 4734903.755 6611212.673 2620178.037 7535938.217 5165060.658 9144156.809 11005113.21 10080745.17 Daminozide 226868.1997 236155.2912 300693.8702 272696.7112 238830.5528 383124.8352 239109.0058 367017.711 222287.054 230230.5482 235358.8628 451017.5909 237178.0905 218061.9538 181652.782 118924.0403 637358.8348 501486.5938 581495.0269 893465.2909 246532.5633 189070.393 228557.4547 325066.354 289407.3952 312388.9846 191169.1251 156058.0844 375190.4281 396603.847 402222.2688 624919.6605 332896.2397 423792.2535 289832.6782 321689.207 FA hydroxy(8:0) hydroxy-octanoic acid 193999.046 198566.1224 174858.9744 210728.9947 258497.9311 195587.1313 186163.3944 244378.2272 211202.6445 198750.3785 284212.1878 240468.8605 229378.8856 325586.3317 295836.3034 277418.1739 221016.0905 118569.4307 199024.7923 284221.0549 206308.6983 297779.2562 269709.8894 274970.1557 228968.3624 200263.9112 192871.3467 257867.5978 196445.7427 200561.6959 181426.4773 218567.2827 123679.1396 133077.6285 123682.4506 127392.0462 Ethyl (R)-3-hydroxyhexanoate 127181.8122 92754.17474 78022.78049 71406.22495 83715.28885 93535.9527 101293.4055 79921.20986 100957.9888 89147.07044 79537.03145 76736.96689 116936.0681 103673.0731 128920.6256 153436.8735 66596.79 62351.28107 89543.41906 82898.78238 135991.6941 101293.2867 121563.7232 111387.892 123815.1278 101450.0393 116484.9683 91178.8514 76487.92612 80215.63966 61128.54935 72207.89859 70741.8682 117184.5319 100377.2758 68256.00067 N6-Methyl-L-lysine 209401.6472 156397.0222 149292.039 144093.6885 220271.7184 181031.5669 175978.7081 175833.8062 202174.8752 178775.7109 169540.7017 144578.0603 169001.4011 169593.0755 152699.3153 120954.8709 293972.1972 252772.0575 231276.4763 238767.1519 169800.2722 140902.4227 135253.3581 123480.9127 193209.0174 166788.9011 151806.6779 163677.0379 324175.1476 268462.1615 225666.4151 227705.7885 228850.9835 243183.8248 207787.0472 192276.2583 allylcysteine 47693.24106 40741.94139 39106.51823 45641.52048 52108.29455 49626.57344 62314.34363 56143.13164 53424.22833 61077.56736 68947.01816 59083.19028 52960.42704 63704.72351 62679.94637 51591.02783 85545.7541 75034.70997 73481.50918 77735.42214 43507.52238 37439.17647 44627.89447 43530.9791 46167.29455 46684.89111 47886.31503 39056.87266 88159.78285 80243.19498 64209.22761 95276.23059 51326.38431 68603.28503 49790.87355 46332.81632 O-Acetyl-L-homoserine 92994.64847 83542.68957 82457.70355 91492.39949 87519.58979 69642.75899 95761.67646 74669.53317 63557.64716 75922.59666 74797.99673 72690.66153 75208.80296 68142.76628 80367.12829 67475.03678 91006.86627 95748.90365 86225.80687 102144.8894 74137.8849 89213.76088 96104.45958 88883.93105 76416.71163 89283.17147 80541.27437 84612.79103 103091.7318 102768.973 75014.97132 105872.5459 86002.33741 97360.4886 93690.98349 94696.71251 4-Methyl-L-glutamate 47778.89814 52374.94114 51032.43949 53338.92348 51291.84982 50624.20498 55249.46263 59391.7262 59816.83867 52724.38589 81040.62162 64346.11367 76242.8416 86009.78026 71353.88062 73964.62499 58477.27705 63077.03189 76080.54941 72815.38427 60450.60616 65292.00391 57276.53651 58146.9967 52967.80574 53554.55076 64983.41773 54896.17209 50797.25675 76562.58217 55065.53174 82261.03311 47627.99261 51396.74368 47413.72523 61770.3137 L-Carnitine 20595525.94 21332621.65 19747900.49 21838507 21689444.54 20660195.92 20062832.85 21449326.99 39807577.88 34178986.41 34913290.67 35444102.47 27982753.77 31331070.08 27903259.96 29733031.3 54589821.88 46739492.58 49539062.17 61452378.07 24518697.53 25849164.73 23784042.26 23436754.99 14403784.02 16895855.73 14043996.34 15825840.63 50372944.38 46571544.72 46270135.51 61072580.9 27485393.67 29062188.12 26975967.91 29510314.39 Methyl cinnamate 130450.234 348882.3873 93870.50785 287658.2587 162953.7043 246876.3832 190416.1269 127201.8955 401830.1385 124461.3614 421782.7532 152098.2942 471242.5842 301487.4259 336972.1546 159006.2697 134838.3359 106169.0904 280677.2367 272500.8479 505598.4075 299584.7132 275282.3903 338277.9543 366671.3297 179494.2897 311455.793 151953.9335 291478.8242 148407.2779 203717.6932 302717.2822 105011.4473 115542.912 97611.18295 95556.21452 Deoxymannojirimycin 44530.73967 43367.03028 55939.66466 52126.59865 136878.6016 66586.11941 64197.64476 49062.11416 95338.2477 113726.2562 76603.63681 61163.8804 59830.34958 68947.6992 55598.70237 68481.7298 50909.49066 120498.9571 78065.90949 107186.3519 60615.31731 61676.83363 62544.12475 60815.63808 68636.86863 118748.5952 0 103779.0427 68309.42009 70310.70613 71522.55687 70972.43045 45467.96801 67679.87464 51451.05395 98920.3275 4-Coumarate 146803.9402 176645.0738 214843.8466 290112.228 146555.8814 151586.7563 187428.4841 239948.0942 152655.4866 160298.8772 235008.2878 290113.4726 138734.5708 165466.2219 230528.5221 277358.7489 181861.5097 184936.0228 228779.5684 328458.9403 130911.4242 134172.1314 202371.591 203261.3247 108866.2547 133008.5304 200072.8315 202453.9808 177442.4137 207770.7534 232277.4176 348976.0003 200993.15 238252.3924 327223.594 384627.6046 3-Methylguanine 468657.502 409493.5154 428899.3919 453737.4886 526815.7701 533568.048 516898.056 603010.6938 506333.3106 497947.9163 513644.2826 584390.7071 475983.3898 504158.178 560057.3792 471702.2576 573928.8668 538862.3446 568085.0996 660424.566 343297.4243 400527.4229 388071.6589 370345.705 472985.03 507923.4087 466253.9887 475732.2613 565811.9752 663540.9503 554810.0485 728047.8425 360268.4291 385794.2846 412267.5527 442503.4469 7-Methylguanine 64658.54462 69396.80362 65252.52691 55082.45138 47419.44412 40051.88355 54036.158 46933.83402 75577.91548 56358.38068 51405.74373 51967.56656 52649.61039 56693.28181 56014.37218 49447.92392 69801.44094 67078.23674 56531.01846 61200.6419 68363.00294 46229.09269 53577.13225 53127.66119 51191.23652 49818.22693 58106.0514 67596.17297 62617.08525 47959.11753 50593.32638 59491.19426 75457.4544 65126.19166 88458.55302 56583.59141 L-Phenylalanine 1354647.221 1268294.864 1279992.167 1326730.651 1727160.896 1468365.03 1391579.535 1428493.918 900520.9742 956604.1142 915364.6726 947977.2032 853532.1171 893753.0677 942959.4364 835989.7497 1339311.052 1262009.315 1229331.217 1312819.428 890518.8252 1092289.881 941489.4899 849860.0332 1270835.981 1369128.453 1200092.208 1195269.714 999335.4675 1115796.675 975506.4083 1020935.382 1979939.541 1544282.485 1654773.552 1492168.49 4-Hydroxyphenylglyoxylate 566563.0347 567959.0261 512094.3235 523294.8068 516345.8388 458021.4018 449222.1154 520416.4467 653419.0846 552163.683 547365.2826 516940.4341 747143.6398 726002.6321 667791.7421 680945.8814 318098.7101 449492.3354 417332.4718 408178.0768 681590.6063 581839.2099 576704.2686 586096.4894 558922.9938 478937.3861 531096.2012 585942.107 518558.8994 385879.3729 416274.0531 461897.3198 524955.6955 468724.3994 457150.3958 462084.8877 Phthalate 821802.7271 751875.1295 780805.5946 800811.1078 800883.4645 705598.2492 764223.5841 754456.4253 976728.0243 818351.1987 870870.0148 893085.7715 1099646.189 1006383.254 1036660.017 1086352.557 710935.9253 705006.1106 730530.0164 708728.7979 1138625.651 888125.1113 967920.7682 883201.6495 880056.2086 874746.8681 876619.2736 848024.0957 817542.9302 762153.9103 764425.5547 878987.8596 854751.9526 787320.2076 671448.2816 776821.14 D-Xylonate 127639.737 101332.3601 125176.8546 116863.7423 73215.07252 55250.45845 79297.71735 68940.36811 80181.439 117863.2559 108677.1255 99354.15818 81984.77375 98318.81908 74947.07204 93699.19505 85656.468 70098.43228 66676.04107 71738.40167 122113.9146 106293.3789 104662.9472 101131.4713 84689.42027 131796.5683 116711.972 78536.8281 105398.6293 101745.601 96361.28208 120282.4181 150410.1622 121032.7548 116818.4483 140692.2715 3-Methoxy-4-hydroxyphenylacetaldehyde 501345.853 515207.9013 464899.1373 593780.1076 509802.1025 551219.7457 582020.2285 684383.2842 723322.6275 729091.8827 788919.0686 866175.8747 512538.0719 565699.2009 549129.4041 659358.0725 803745.8397 1073075.757 1132651.658 985743.114 305357.6948 304497.9394 350385.7851 408076.2012 536018.8561 508341.9626 542018.7645 602366.8972 586246.3386 704772.4463 675328.041 644101.2708 508199.5052 633598.3274 673777.6506 662744.8651 Phenyllactate 842780.6226 870263.1339 791464.632 969338.6269 744498.4757 961892.5943 969438.0985 964538.9232 889390.0311 1403457.812 1230689.634 1314587.786 641610.7447 878868.3639 944870.3492 901957.8404 1571187.383 1723276.182 1721154.005 2095218.721 467129.8566 514202.6579 535195.1208 470056.9494 767534.6892 736339.6446 837754.0077 865187.4722 990458.4378 1195989.505 1275334.781 1585695.404 776507.5223 987833.8709 1125918.497 1096677.457 3-deoxy-D-galactose 62339.17545 49884.4475 58772.28194 53714.92446 41603.07219 44125.75883 40716.81848 44455.31424 58728.70758 56040.54485 51962.48069 53295.15369 59928.48588 52701.61069 47098.28973 44170.30751 53398.85568 44772.91732 44809.05309 50516.19992 51265.34656 52949.77572 50141.25464 50502.14703 62401.7844 50219.13588 57400.42586 48015.84022 52296.56868 45804.68165 46519.75605 47790.46002 92558.79491 85061.80812 72367.75648 86026.25122 Perillic acid 68901.22351 58857.57497 72883.31527 118039.1043 105173.1735 93318.25849 118083.1802 134632.6077 114613.435 62080.91122 135259.697 112610.8039 161106.5972 134519.2875 150971.6904 178187.4256 65379.51854 53036.67425 53988.76884 170367.5998 181398.0506 130751.4793 169740.1283 164662.7469 132113.2469 117646.6919 83712.00195 142887.1702 36841.17923 62661.97958 58365.37354 109878.679 101142.5633 118804.7236 134007.197 119371.9224 Pyridoxal 187004.1369 172679.6141 168668.2971 201808.4391 132231.1863 118916.06 124568.9975 158811.1217 138979.766 146402.1867 141967.4843 173576.7498 132904.9358 136839.0966 137058.6693 134170.5059 154470.7391 146361.0388 150225.3291 164825.6177 180566.4235 163736.6239 166610.4937 155989.989 150079.3886 135330.255 148420.836 131860.9224 191371.0512 160335.1072 176130.411 193568.4442 207207.324 215062.145 209063.1929 184035.3867 Phosphoenolpyruvate 1117843.39 901823.9465 896676.0862 868667.4402 1169236.983 967808.7244 1035010.057 979449.7083 621315.0098 585919.1021 519595.3422 447342.2268 732084.2705 670905.1234 662201.3432 498868.6228 784037.139 591764.1025 612019.2517 705960.5521 1128446.424 933605.6257 914313.4434 741070.8075 1556558.649 1579006.58 1402449.431 1291865.182 878985.6738 747867.8343 673276.4104 751679.4409 1117323.03 988009.0445 914180.1613 887278.3334 Butanoylphosphate 566433.5405 510253.4554 584413.7751 486680.425 446702.5574 496624.792 450340.3504 529644.1793 410014.3182 462199.4305 440799.5702 487750.1659 423195.6686 430083.0328 409981.4675 451245.6782 560357.4504 479728.2438 558026.0742 560136.6243 494225.2297 523632.1177 498892.5994 532186.6878 517432.8197 570109.2179 555925.7899 618055.9982 481209.2984 510907.5197 490162.2629 537001.026 498928.0276 516363.4799 458524.5119 598732.688 Urate 478756.6738 471468.3806 472603.6452 534390.781 246494.426 279778.1172 267172.6965 262282.3494 375083.3532 395586.39 361212.9427 410531.9686 381808.6188 360695.0132 342089.6057 367168.9481 271123.6264 271735.9855 271959.836 295713.564 428385.971 488297.6251 467644.4719 413911.7685 316235.6851 336336.6123 349288.5467 318342.7631 374448.9482 372725.5679 365808.8326 407021.8349 766050.5357 737370.8408 690167.665 762944.7887 1,3,5-trimethoxybenzene 49647.38507 100767.556 46737.17921 130410.9989 70229.551 47041.22873 119224.6926 98112.95651 121105.4483 65136.52693 65305.9891 69576.10433 78144.80257 50872.94329 133417.923 100165.8831 31773.55588 38680.25852 90071.61973 35797.48819 165785.0961 157215.3763 142450.7944 152284.6837 67032.10153 76262.36143 55403.57985 67522.9079 46852.63627 68267.42716 84515.68993 69180.20434 52674.96634 69799.41644 59920.17166 45360.21345 Iridodial 207581.812 197058.3135 186592.1641 190514.0907 173645.5844 147331.8337 191077.8328 190506.937 181187.3209 157531.8939 200017.3172 183653.4387 200225.982 265123.9805 226075.8636 261859.2462 133264.7383 226343.0683 91689.97053 157553.5094 236035.0582 228636.3308 267070.2058 253218.4382 153372.4167 275502.701 184829.4109 192193.6589 105011.3277 139968.4314 106287.4378 127837.443 148668.8968 220976.7384 189707.6588 172423.3291 Phosphodimethylethanolamine 495591.0915 452360.4257 440371.0555 405719.9026 396752.3725 369433.4303 377015.9011 366862.5444 426761.2711 437843.8958 388348.9105 399297.8895 413548.9122 288899.0983 315679.4432 319493.3716 520362.2718 445090.4217 426253.9344 569857.2395 482150.0439 371311.0466 399152.3925 421616.4697 476730.887 523427.6983 451164.7546 416907.3432 634252.2108 636108.2237 480592.0263 606300.3932 668436.1801 550590.6812 408625.6722 548410.9922 Nalpha-Methylhistidine 1556181.728 1540779.541 1441323.483 1528231.623 1873844.154 1908850.721 2103921.294 2230437.721 1821544.631 1846855.835 1961941.882 1944702.821 1665761.343 2088806.039 1742333.326 1671507.948 2283640.328 2194188.227 1971779.062 2027778.396 1424267.602 1493265.703 1476333.649 1390860.245 1591870.116 1706641.677 1601964.589 1550486.118 2396892.359 2214777.568 2122163.346 2343511.352 1884164.902 2170842.813 2154052.494 2212014.943 N(pi)-Methyl-L-histidine 2214777.876 2112549.564 2300720.033 2231782.315 2055265.896 2038667.513 2124321.974 2178720.062 1871718.047 1907838.881 2073638.334 1920381.264 1685321.041 1816688.208 1859230.953 1789454.633 2339471.197 1968672.929 1940754.995 2377967.54 2051457.691 2028289.357 2073634.387 1801628.256 1973313.749 1991539.989 2000988.795 2036613.03 2327208.862 2466959.517 2262751.287 2695311.014 2924059.556 2724432.115 2636698.393 2811425.128 Glycerone phosphate 262482.2036 319438.1521 311092.1524 355420.8962 442935.326 373977.8735 388545.3672 373848.7089 186097.5982 332975.2005 164661.6367 176346.9013 257332.6157 371735.9323 243103.1528 276653.8666 311520.9887 264385.7598 250432.6522 328972.9608 278279.4658 206526.6218 259839.0941 258713.7181 206588.0687 244527.1946 398499.8869 248515.8352 180618.8653 183711.9952 287345.6185 179398.5536 526680.2201 464339.7894 435344.3848 494664.0709 Furfural diethyl acetal 81764.12422 95436.34915 85831.71459 119071.4042 162653.591 138328.6472 161374.8405 132676.9503 120425.8568 180981.3138 113284.1227 160137.263 161804.9965 173437.923 197382.2659 127047.8341 107252.601 92230.62536 159908.437 92578.82366 174541.3625 121610.1208 148726.4148 126801.1757 105078.5336 121228.9632 94915.96787 119547.8008 53766.76319 140840.7451 91758.49311 69064.11731 93289.98996 126385.1132 119404.3716 97180.96885 [PR] Limonene-1,2-diol 75633.94614 66304.23944 40900.77829 73505.05883 112521.608 96030.33899 94549.67518 56152.04798 55004.25014 57681.51467 68712.10177 69940.36663 67136.4425 67403.42922 60776.73949 93583.52037 46121.12061 50661.78647 61039.60545 72311.42067 95316.11026 66788.85604 81060.18803 79547.64793 51806.89884 62950.08967 47864.5562 80160.3418 52896.79606 63519.61828 52445.72253 64279.50895 59456.49474 54151.38816 96231.70626 92961.90686 phosphoglycolohydroxamate 127221.65 113700.3912 123117.907 111080.2442 396305.7815 352252.0152 355100.4176 411534.5827 52540.57391 53200.5825 54185.29735 55733.75771 84083.6734 83312.56941 87637.19577 106953.2792 133896.7795 119197.819 117733.7902 140131.7975 214542.5012 198974.8595 204592.8592 189730.1703 158554.5536 157709.8883 163232.4855 169851.3305 147574.4975 127727.4584 135987.2922 138047.587 326889.2149 283420.653 257364.3731 294611.6888 N-Butyryl-L-homoserine lactone 101282.9394 140287.0605 66816.47058 124173.6378 155466.3011 158988.9167 75339.82485 82442.07776 119940.7267 92405.06555 83229.23762 138860.2729 162910.1269 79469.71225 119426.7433 154649.7834 69320.64593 78655.93734 97714.8667 83419.36615 214072.5174 219368.0818 83058.64403 90963.19205 80665.58597 133202.9453 121615.4958 96486.5505 175979.8083 81688.37355 84440.02814 158844.2392 98369.82234 93068.55655 53300.59975 84099.20272 decanamide 662488.959 854313.6029 847818.9642 591703.2843 1124084.658 892494.2165 1370616.407 731642.6453 535826.3614 1374201.657 576136.4992 1514797.433 455818.8786 970124.4488 732140.7973 1037183.947 326667.119 508150.2032 818059.7975 688261.8593 951722.9636 1259873.879 1565704.035 937792.9491 500888.808 1136103.905 725164.7994 933327.8471 328066.3402 1066570.547 202363.2368 501379.3164 287003.8448 1112941.604 1091089.471 904083.2672 sn-Glycerol 3-phosphate 25675839.7 25782871.33 25470327.72 26459110.07 18977086.65 19249464.56 19692644.57 20860530.82 37832336.95 38579635.77 38705621.96 42426900.72 23855513.12 25646901.06 26845954.29 26065340.22 55225435.43 51865456.75 51186967.4 59086678.89 20992469.85 20448968.76 21849514.33 20521911.17 21362297.81 22744660.62 22149805.03 22190649.42 50145598.84 51910266.95 49235383.57 57177984.67 24333383.67 23561778.05 23031785.64 24026406.94 2-Octenedioicacid 230416.1474 222200.8148 171534.371 158220.7254 227597.8306 187904.364 182002.9318 214796.2904 238563.026 211677.4863 192886.7066 149564.6935 238737.065 358814.7324 179183.6591 306631.8905 152044.7422 135458.4904 119545.1436 221439.3953 213207.5576 190370.3749 179869.8911 219017.6401 229309.1007 190752.2471 187695.8202 179540.7407 149172.7629 175875.3636 126777.5247 190457.7906 180626.7203 154167.9829 131049.9868 115512.4324 9-Oxononanoic acid 467709.2085 491839.8608 441376.4526 481500.7296 540531.4269 519152.4813 415711.4908 497105.2735 508024.1841 474787.3996 468178.3087 574266.101 725599.9223 665239.3743 596537.2353 694121.903 412065.3418 381123.2092 334627.7359 450877.642 667779.4738 620072.5758 608789.1926 553052.9853 569897.0263 494409.4746 495668.8854 519499.1327 487928.8857 439746.412 354712.8587 489029.8825 441458.1853 440618.1448 384577.3982 468612.6352 FA oxo(9:0) oxo-nonanoic acid 214454.7052 205708.4931 175076.7495 234284.0012 345763.128 251137.4612 373667.6958 215046.1486 281666.083 358437.2231 221567.081 538776.9688 362541.6676 347638.6108 328361.1918 306246.0709 204117.188 176318.4865 294364.947 202986.1325 385297.3676 284272.745 312191.8613 287966.6926 228628.7173 213010.5528 194127.0749 239827.6068 217514.5426 422973.368 208971.4687 216769.166 184710.9534 292447.3143 318464.8095 265255.8892 Decanoic acid 958092.0513 594154.5857 584202.9761 1157759.299 1495726.584 1311656.066 1229635.923 925226.4397 649828.269 566008.4856 509114.7579 671952.7365 958464.3068 919098.375 738805.8935 862316.4679 515752.5183 470627.1817 554368.0332 1078178.589 1639691.252 906677.4693 1169015.811 1260920.948 861115.5494 882805.5354 679934.758 1191931.213 575086.6841 669782.62 433357.2646 802788.6597 672137.6025 886398.9989 1009927.985 1012167.102 N-Acetyl-L-glutamate 5-semialdehyde 1822091.677 2256883.906 2013391.359 2032995.346 779568.1786 887388.0975 970439.0664 832602.1831 345398.8186 341617.5524 357867.4571 327840.8439 324754.1726 465913.5294 514423.1312 491948.6944 329715.2973 418474.6507 364290.0886 426310.3354 1585320.796 2143555.484 2567185.452 1919446.085 1982709.549 2135323.613 2252120.395 2070560.413 321972.0887 313740.2757 344945.4599 335333.7838 585677.212 960105.3693 971302.0171 828232.9768 5-Guanidino-2-oxopentanoate 369316.3715 404490.3546 306918.7357 366951.9319 497545.5731 482679.2632 380650.368 354510.372 409874.5844 493280.8674 604381.0812 608343.3515 486729.3378 679033.354 591278.5155 484675.6417 467060.4506 474180.6228 439696.6552 519252.3931 355611.1576 336909.5943 371255.5494 411036.0614 433887.5364 261486.3005 469706.5694 413065.3785 672505.0775 511989.7567 372136.2666 567143.8402 367923.1748 287639.2329 416479.5859 149010.8972 cis-Aconitate 61652.85747 56694.70666 53896.90653 53568.88304 61961.25768 39032.95952 47554.79242 41045.36156 55573.08237 45292.20734 42812.04973 48464.61192 46916.63716 46243.70294 54153.98281 43474.60446 54778.84935 44973.09198 41377.94241 46439.08138 52302.27115 46551.93607 50481.0353 42114.8972 46760.9706 43971.16414 43397.53019 44558.56637 54133.27829 53586.0964 49811.33396 58919.51545 93211.22499 76737.80437 85265.50832 81323.96777 N-Acetylornithine 5322331.097 5115647.44 4707331.991 5234303.399 4509545.194 4670509.029 4880207.051 4745603.991 5285837.061 5221903.779 5622989.757 5412618.951 4561440.681 5175399.005 4487779.61 4942208.292 8293152.47 7407968.073 7751663.225 8680420.229 4890190.508 4850133.901 5073515.935 5213395.41 5072499.773 5353224.924 5391106.992 5014433.818 7211994.926 8029753.587 7971258.823 8410420.099 4834301.666 5052785.736 4333936.499 4837543.916 L-Arginine 20168007.65 17458094.37 16361569.47 16959291.26 19997245.09 18955218.19 18562427.84 19391863.74 19814852.99 19723115.69 18370907.89 18149831.38 17985415.82 20091996.33 16434676.06 17042708.05 22452372.99 21224980.02 20135052.81 21924328.48 19990788.76 18149927.43 19138249.72 16779573.56 17031383.58 17323167.05 17365137.81 15912538.37 21950528.52 22332763.83 22130976.19 23941259.66 19695265.42 20076183.24 18663071.69 17754708.14 FA hydroxy(9:0) hydroxy-nonanoic acid 129352.949 118585.6737 130434.2606 145386.8164 140467.9577 141429.1015 147045.5078 152375.6837 164296.8955 127584.7563 174280.3558 243791.8402 228575.6333 217246.3071 182346.1227 250722.1087 231333.8998 113560.6647 100335.0806 201178.7427 214352.2806 181298.2745 256678.5136 168107.4183 191068.1462 166110.9032 208482.5333 179508.0874 109979.489 162650.5334 99633.58132 168086.8023 125594.5578 147889.9599 148490.4307 160060.4513 Ne,Ne dimethyllysine 459162.899 439241.5575 397575.5526 404532.4703 501230.0731 476294.8345 420164.7961 469630.9338 416457.5296 410622.9338 392554.0318 375571.383 352704.9536 357786.2552 336402.032 331293.6708 586051.259 507120.2216 522803.1739 540935.0413 413394.3756 350510.5365 365777.8666 298010.8684 435593.7426 432572.71 406012.2341 422367.8307 658052.7271 503463.7108 527837.1495 525264.7282 557877.1583 550001.4838 510379.8936 436429.2471 L-Citrulline 1297743.422 1343532.155 1119272.451 1243165.44 1435564.469 1349871.545 1248273.534 1340226.484 1370580.894 1361874.307 1120955.05 1277625.948 1188643.821 1363483.951 1201519.154 1077003.595 1622566.256 1440496.609 1379967.317 1559724.136 1294775.152 1119467.697 1291263.039 1122876.853 1344341.627 1339281.99 1167710.961 1111001.734 1784814.245 1716360.896 1495995.467 1571757.981 1673325.678 1715602.024 1504317.721 1459475.068 Ascorbate 821599.0675 625422.6085 470239.9693 512374.7505 450916.3213 356030.5541 333637.428 317073.9979 1299146.782 1017923.508 591946.0905 576979.7556 557044.4132 521590.2309 442868.5336 375034.2876 1646478.039 1016756.461 739569.7999 1193933.577 655501.1312 520268.5676 460770.4177 392360.545 702690.7347 487521.8528 402284.9399 419878.2824 1923801.485 1882646.182 1121802.749 1448852.781 1141904.262 835309.9901 663235.5332 515781.2633 3-Propylmalate 69654.92431 62873.26575 53784.16842 46159.60557 65596.91965 64601.76074 71192.4228 71105.70823 152013.1782 137462.8923 133414.0566 141204.8795 127194.8887 143736.5577 137806.678 122999.2395 214232.3822 189400.2732 186079.0961 210700.5981 43358.76095 69424.01402 65752.38122 58786.12972 66250.66174 54953.69163 66187.79374 36868.19374 208381.7654 201691.0863 175534.183 187546.3872 91303.70488 83896.05854 65958.13556 60948.70878 D-Glucono-1,5-lactone 66853.11465 53997.6688 53737.92552 54229.5778 40566.80471 41736.24855 43086.6595 36810.52031 102745.2247 96473.32801 83906.839 99633.74273 51637.11994 47490.17957 51391.85375 46178.93551 128096.997 88785.10932 107746.8952 132996.2707 53060.62694 51275.71776 63154.44956 44943.5917 49059.39641 48172.05765 39877.89376 53935.7439 141956.0766 154389.793 141343.1739 167700.1724 74395.19981 67218.13779 68814.80859 60889.4649 beta-D-Digitalopyranose 31167.0469 37594.9973 32790.48309 40808.78481 51742.90891 41886.00929 40529.85129 38478.10862 86339.36795 93805.99664 81630.12024 87785.47017 62813.84369 66912.5332 71700.35021 70716.61717 109008.4313 99297.67692 98705.52118 127275.1912 33930.88143 35946.94154 40830.1246 36873.12306 30522.0667 43136.30796 37136.74577 41099.7929 105582.6724 115113.8274 108657.4155 114665.1532 43313.09951 39367.72577 43459.80741 41341.83382 N-Acetylanthranilate 482007.1306 599264.218 538465.8769 648487.6996 356128.8108 288133.9009 377101.1296 387087.1661 571588.9908 479932.7 432072.2685 501978.3105 428837.3696 532055.0055 432238.1251 304720.3621 349305.2614 437628.6474 396348.3002 511260.6277 418533.3085 455959.6019 472398.4305 466455.6735 427711.5156 559106.515 420951.5578 459954.4268 549815.5258 456378.4446 505105.5004 675558.1375 758624.6524 724748.1042 913042.7213 976030.8261 Fructosamine 1594923.386 1436533.694 1727354.651 1666102.972 1031684.967 1046040.044 1117385.601 1247997.458 1792466.171 1650544.645 2043229.1 1982823.688 1531859.679 1638608.562 1426071.14 1720305.075 1217834.867 1251583.046 1495047.46 1637248.574 1297270.07 1190258.486 1683239.633 1542667.732 1018201.837 1121292.843 1300152.661 1348525.352 1407571.578 1575178.862 1699221.55 1902561.332 1962438.931 1843637.66 1965821.029 2642884.553 3-(4-Hydroxyphenyl)pyruvate 844250.4354 885680.7246 828172.5971 846038.9545 674549.1821 707542.5911 646504.663 710567.2465 1273499.72 1327845.522 1277262.444 1355377.951 1044072.965 1183124.593 1026607.992 1032865.093 1441053.05 1467953.137 1360917.613 1566241.839 841522.1744 846835.3132 734317.8227 736497.0744 722816.5517 783056.3317 790673.7892 696217.9204 1306656.992 1380823.607 1341754.886 1507839.998 1031945.394 1117440.295 990358.7452 1055331.469 5-Methylthio-D-ribose 79903.10162 65796.81645 68545.63328 71454.86134 74150.90825 79162.25761 97922.99942 69567.53051 110342.6289 82261.05452 103730.0381 54491.24276 126829.1694 112427.2217 107041.1274 120221.3152 59292.30082 73510.22352 52087.4898 52685.36588 186822.9392 81542.62957 112549.8038 89548.70883 93584.4367 65449.27225 107058.3243 88298.72401 72133.25214 68392.7779 71195.37424 61718.57003 63341.66708 84070.53566 62680.96362 47203.07086 D-Glucose 4242483.101 4211027.413 4037957.883 4283309.691 2636156.794 2316155.363 2401196.205 2558540.158 3258616.585 3097530.626 3048672.963 3204546.068 3263945.279 3396217.748 3129005.275 3148351.132 2001379.386 1899940.899 1917088.428 1981084.973 4034902.551 3634186.164 3713753.653 3712090.237 3041172.204 3074323.922 3054482.365 3136975.292 2862155.431 2862225.503 2710893.078 3067986.957 6465249.204 6092979.309 5632902.32 5875876.741 D-Fructose 831784.2408 734157.5087 677489.8155 751549.6777 729049.3257 655937.7702 615702.9079 690366.0003 818590.395 781364.263 643993.6284 676753.8916 1067753.726 880763.0433 848145.6097 794795.246 714329.9421 606060.7238 529794.6526 524736.9501 862998.947 756430.853 677378.4665 648119.1 805025.7446 756366.6213 721929.5704 717222.7262 759664.7286 669944.1267 553226.8497 647473.0868 1112125.158 920954.3089 875622.197 874788.4827 myo-Inositol 376765.6068 326117.9822 322271.7858 335468.6579 404581.6644 393862.5233 389950.2701 449723.0986 426989.7572 409825.3017 415342.684 464768.9978 439975.2324 400835.3037 431977.7304 398704.1638 396656.6003 366560.3275 377111.187 389554.5082 361029.7251 350995.6994 339068.5746 355342.4656 327000.4049 343288.2694 317939.5988 333768.4341 432064.317 415150.3959 388374.5618 460551.9355 628122.6832 571745.6113 486181.6674 543400.5894 DL-Methionine sulfone 137324.069 136988.2511 118234.5333 123879.6198 161894.4888 157114.8523 161661.4136 144685.6484 138248.2619 134393.1626 132552.1477 131224.7763 125797.5306 125321.7602 119621.3224 133051.8619 193900.6979 165962.0402 149668.9733 168137.0091 133544.0188 129416.038 122649.8778 113585.9331 130892.4723 157748.1444 116642.0718 128268.4778 179127.0173 187233.7045 167081.4726 198444.1123 160786.5012 189341.9224 163077.4371 155110.8811 L-Tyrosine 1188626.405 1175857.093 1169202.641 1217712.41 800819.4107 786439.2362 856890.4118 867895.0796 1031384.093 947276.3479 1019110.951 1004864.899 779764.4499 815728.5348 789988.7411 776019.115 1173330.905 1105694.337 1108307.191 1306004.201 883356.2994 875470.1828 917284.3877 893881.8021 1060237.237 985822.5599 1060772.713 1013523.778 1088650.959 1070011.869 1067475.106 1170630.277 1296267.288 1363810.249 1180810.172 1478268.814 3-(4-Hydroxyphenyl)lactate 234804.0926 214501.2143 197167.6187 201158.4921 174161.1767 184236.8123 151825.888 171995.8155 219353.9005 228713.206 206340.6932 228242.9151 174630.2078 183085.4867 171433.196 157394.2331 303068.2702 287271.7164 261028.05 303994.6227 208652.8474 190858.5463 173289.16 156037.8504 216679.5582 204680.6373 174723.917 189574.3322 286301.8087 258063.9122 232696.6321 270216.8103 249344.1509 232597.7227 201019.8571 204343.9697 Mannitol 3399112.585 3363962.221 3170535.61 3323780.371 2615457.221 2615415.625 2636173.862 2720082.898 2559485.399 2970044.341 2694876.797 2668777.74 2695532.492 2822853.117 2742828.034 3017226.732 2297879.981 2395792.175 2288777.222 2241338.192 2801265.828 2862159.981 3018739.502 2573993.45 2795410.051 2772824.738 2900660.175 2976840.877 2393428.313 2248866.262 2170845.48 2371684.132 3670844.128 3871751.728 3596476.536 3996480.708 Choline phosphate 157479830.4 160534594.7 159452499.9 153814439.3 177520826.2 185325774.4 182672936.1 184984445.7 166179523.1 161975949.8 151325623.2 165811968.6 140673208.9 147364345.9 134136870.4 152190276.9 206124551.2 182611862.5 173529584.7 197987559.8 155510924.9 151058571.4 161345775.2 165770733.6 165556562.1 167524514 175988687.4 173400752.4 192875041.3 202806869.3 179492761.8 207507723 180295668.9 189671190.4 171532812.5 178712183.9 5-exo-Hydroxy-1,2-campholide 145525.8525 57417.08628 158986.2428 121679.0859 190699.2857 127540.3029 125526.4168 111940.8815 133629.3331 119506.9923 134902.6521 149004.7731 107570.9941 160321.2289 164857.607 180951.1095 72924.53312 123595.6127 53692.13933 132267.0188 195740.8343 167064.3146 162796.7429 161739.1454 126111.0235 151786.4051 77568.24336 133332.1357 55511.93635 144099.3683 49261.38942 112927.6496 98734.11444 135595.408 122468.3034 116217.4061 3-Phospho-D-glycerate 8287528.614 7673295.554 7633328.708 7420107.807 7784238.986 7376305.434 7455421.533 7810457.135 3678408.101 3591652.085 3085879.544 3108985.76 3916415.174 4033441.576 3516353.05 3216227.364 3967703.884 3181855.218 3313193.671 3863651.961 9021152.696 8350988.447 8510901.646 7249278.727 10747931.06 10700058.79 10094346.62 9883621.074 4045207.989 3821583.61 3710134.177 4081083.774 6465181.61 5938433.788 5499847.535 5444135.485 7,8-diketopelargonate 74077.99826 100274.1827 90607.93833 75622.01911 87059.65669 105747.4623 90748.00788 82598.14774 96224.66177 91508.48964 68663.11775 82050.05008 101106.1704 142490.4571 113282.9721 109464.1665 67289.97268 68795.1828 61808.17877 64824.75216 135588.0725 130526.7493 112053.8428 101365.01 98065.51976 92691.6926 105324.8255 145090.6013 71773.66589 90039.47743 75044.17511 69447.48026 111536.9092 100641.1132 87513.46016 91048.98608 [FA (11:0)] undecanoic acid 173357.2985 145989.7701 156509.4467 242039.9565 297997.1257 247794.6639 268607.2818 157026.592 160532.0924 150568.0739 146392.4982 183006.8046 222475.9392 182181.2827 198093.2939 203515.6969 134596.6187 131377.0023 151375.4776 207248.7522 299675.2771 220464.3503 237136.3061 243443.2523 224741.2674 175999.5471 166494.4101 238119.1695 150370.9206 129200.4639 106110.2892 152363.056 148784.7843 212604.572 206808.6568 211268.8028 6-Acetamido-2-oxohexanoate 1483424.643 1879820.308 1708710.598 1833655.397 1518488.995 1835130.636 1404698.065 1391383.594 1699856.597 2207691.009 2055284.75 2358591.457 1288458.137 1779157.835 1940129.933 1490262.139 2479160.923 2596876.248 2491950.269 2579780.963 1249077.52 1665548.223 2205652.047 1785430.92 1806662.986 1845929.983 1826111.348 1734615.518 2112268.794 3013934.756 2339712.686 3029608.657 1133978.617 1593527.459 1534147.225 1336445.485 8-Amino-7-oxononanoate 171578.3274 161076.5395 101252.5336 213381.5888 189723.7822 170806.0398 126869.152 143965.1279 191117.0795 188235.8558 104951.3235 162537.3447 297882.1028 220867.0739 220596.9804 171444.5982 95974.39934 159921.9687 116338.1717 90527.35226 165839.3582 221017.7886 165620.0527 194778.1337 76786.23397 250452.1609 114943.7217 174384.7751 195595.5043 95283.94323 72962.32708 182855.5769 155877.804 156504.2059 99491.83547 96380.43681 N-Acetylglutamine 91080.84137 118409.079 104639.2427 102455.6696 157435.2975 183569.829 185802.7778 128727.4749 163971.8105 76073.17149 163328.1172 130816.6312 108463.5916 88558.99435 93797.56437 73173.79967 162156.1111 141092.7002 130579.4836 161795.6413 117053.4991 97987.49081 120902.8207 104221.0468 179623.3397 127571.8794 133875.424 209830.7117 102036.3633 109078.0907 92824.36367 115176.9194 94690.59217 113078.019 90059.94941 132238.772 N6-Acetyl-L-lysine 32551217.11 30222111.84 30307196.23 32102719.73 33369195.41 34614142.27 34530065.99 37620089.44 40807687.85 43875960.4 45046645.58 47613133.93 40379637.18 45921072.81 43014655.52 42550939 55494396.94 51001838.95 54602446.33 59198657.61 35866429.23 36172567.94 34999316.86 34939819.87 34968194.46 36399783.47 34374021.2 32697011.55 58946965.54 61481163.02 55866713.57 62631867.07 34083739.79 31512740.62 33248293.16 32582520.24 Homoarginine 313936.4211 261284.0766 258588.3759 287092.108 233476.6865 213901.1651 214961.3449 223412.2625 415090.7806 428624.1263 372787.0154 406625.0573 312243.7337 371971.6844 274676.1987 285261.6139 522354.1917 480721.7501 434063.0697 500195.3027 173561.1899 176953.0253 172695.4188 166898.3899 307910.5312 310545.3538 290964.3189 272929.5334 499890.9589 471925.8318 472060.692 473187.0751 241066.58 285382.9982 249624.0458 244129.1282 FA hydroxy(10:0) 86055.06121 93033.72165 84623.02383 89810.80693 104844.9416 93515.65895 84245.34533 93502.73992 91516.18274 90023.30496 92918.77698 112101.2725 176215.0524 183496.1677 147057.4226 124456.3729 86364.8125 77875.33664 68440.51025 81483.52624 142168.305 159748.6297 100391.2591 128853.2098 113811.5522 98176.61473 148199.9107 96825.55201 107605.9319 111649.0233 72494.18243 94731.06285 85718.52242 93441.24384 89077.273 73836.83815 N6,N6,N6-Trimethyl-L-lysine 1665117.689 1480922.004 1480655.931 1352087.229 1903799.094 1686964.754 1626248.994 1878049 1527383.605 1511276.855 1537444.235 1297537.14 1319435.712 1406005.465 1246236.227 1428813.655 2199579.997 1694563.79 1923867.604 2187162.138 1408477.529 1394712.496 1399315.173 1278123.111 1504303.38 1552360.049 1511158.502 1572704.54 2067683.855 1987657.502 2094331.881 2098337.576 1856465.661 1903924.552 1669921.972 1755150.042 L-2-Amino-6-oxoheptanedioate 513347.4878 475880.481 515633.4882 536387.9706 225856.4624 267527.9428 261932.6185 268463.6556 90209.80628 126826.3213 119327.6202 103501.9777 135761.7847 147522.6277 139871.8237 116466.4681 84374.85179 88721.00367 91895.9966 98684.42813 582816.7608 644099.2154 638634.1981 637154.6135 541059.9779 597146.2604 532794.5742 550116.0138 87260.52304 102834.1188 88684.45412 103576.7559 185751.7636 232698.3032 257477.0044 246507.941 L-Homocitrulline 136159.2114 128611.3031 99535.15453 165016.7054 186587.9113 124550.4146 121686.218 149813.0269 142095.3744 151777.2545 146471.3914 148459.6832 170804.8597 134047.4726 121954.4158 146320.9081 174874.1282 170749.9801 131243.005 145697.0292 127569.306 150098.1702 138045.2656 111603.6146 119682.4437 152580.6391 143332.6351 131319.0191 163296.4345 214749.6637 142821.1692 166028.6185 145656.6203 149805.7635 138266.341 121523.1213 3-Dehydroquinate 983357.4257 931190.7832 920701.2082 916535.894 837012.3389 849367.2 881756.3945 917432.4915 705190.6904 720575.217 675553.4734 738555.6762 627925.4158 650807.2036 617029.3351 646891.0707 1007399.592 890832.1943 921390.6039 1052468.414 859129.7072 865628.7745 898332.2016 821558.7001 1030290.059 1025314.813 1061728.132 1029775.825 931774.5626 943305.2796 877546.7568 975475.4736 1047841.71 1045040.179 936759.429 964214.1388 N5-acetyl-N5-hydroxy-L-ornithine 125661.2953 107277.9971 131403.0004 121704.9947 89109.18145 78700.82767 103913.9455 93165.75468 54724.87122 43172.38891 47820.19784 52639.77831 50716.15591 63786.10668 51715.29643 53171.6826 41368.2861 41045.22572 37819.71205 51029.74721 184647.7137 189809.4586 179189.0813 168381.1218 136168.9342 140330.3173 136473.809 131224.0114 36432.35251 48895.81839 46808.11386 39004.77187 107289.8916 107454.9089 72641.77742 98995.30605 a Cysteine adduct 4100027.085 4486996.299 4077374.045 3992989.692 3635445.398 3295284.024 2897978.326 3314468.973 4801341.943 4772011.176 4059657.71 4613277.172 3657347.781 4037414.467 3742112.13 3358090.746 5131663.757 4509280.098 4044466.065 4388995.182 3968400.607 3754263.643 3846281.602 3683769.983 3765278.304 3624628.36 3601227.521 3382565.043 5679069.366 5606789.078 4479196.388 5561210.322 6317384.173 6514446.535 5858649.343 5905108.708 N-Acetylmethionine 244470.783 302149.617 211589.2656 274092.0264 107917.9882 196148.7664 215100.4134 189385.0057 0 71101.10603 134693.0474 91529.61475 0 164437.4339 0 0 151521.0778 174410.2449 233210.7088 348105.4444 80051.33002 253878.1905 171895.079 148326.6392 219908.7086 290859.5014 296250.3387 231332.7943 180012.2192 147474.777 190208.0429 188266.179 99893.54771 87614.00303 240476.1974 91839.40776 Citrate 1699656.154 1560532.557 1473971.504 1523822.704 1653858.379 1521707.708 1531878.083 1610671.912 1347462.991 1304269.291 1333868.535 1453483.745 1477170.755 1497417.568 1490495.61 1433100.873 1286951.218 1099617.527 1134389.536 1278227.557 1614408.965 1517246.919 1560180.544 1716427.133 1491246.591 1559573.597 1586788.212 1554507.785 1455231.196 1355351.251 1324298.118 1640666.337 2210424.102 1949730.692 1800878.191 1925126.933 Gentioflavine 64711.46969 97641.56473 47678.08961 71025.52181 26667.92812 31266.91777 31115.36664 45797.38988 35331.45472 61195.00586 61246.29712 46755.57302 45777.09475 38329.97233 26625.53357 43296.50759 46017.82776 37876.13891 73970.03115 25907.62345 96035.04195 49451.53982 97326.40077 27846.71755 29468.70744 82661.92781 39673.85548 64038.31807 63590.92869 84915.52779 54917.01254 30040.97619 99813.91682 96727.12411 115543.9381 102027.232 Ferulate 601875.0916 533572.1968 517117.0759 597156.5742 648716.4622 545844.8006 521225.0216 635138.939 667137.4081 647220.1123 572309.9896 652501.7535 925493.1937 876290.493 741080.6476 873836.3653 493439.0529 514243.949 400901.8393 529397.5956 718820.0405 745385.6677 688912.3845 751119.2024 599765.3012 585901.3607 521253.7987 662628.9349 522396.9897 551606.0435 489455.7408 600676.0468 617451.056 563262.6569 459167.4917 557771.782 D-Gluconic acid 15846909.92 14490184.02 16211961.38 15975859.59 13605391.03 11614210.39 12711862.97 13107943.16 15819389.63 14457992.77 17460439.2 17632796.7 11509889.47 11387409.98 10476058.36 11181630.13 16313978.44 14896026.55 16846204.12 18729468.71 16787626.8 13737705.45 16394853.45 15702949.31 14625318 14332731.51 14959127.3 15129185.53 17843931.12 17060418.42 19692452.04 22843158.68 15682012.73 13700416.29 11473929.89 15519738.44 CysteineMercaptoethanol disulfide 1122457.95 1106652.651 878849.3101 1001330.526 542943.9258 519346.0296 530384.9615 512207.3637 816271.6653 846638.2435 720580.5364 849749.5798 804731.2284 927245.7369 836635.236 815496.6839 533279.4507 484431.3182 473807.3562 477724.6572 1104918.385 1089143.227 942142.7119 934529.2743 761594.7817 807274.1677 779539.3721 692964.6898 746009.5894 748386.9227 738449.0306 717478.6178 1662890.05 1582561.223 1470176.661 1483676.132 N-Acetyl-L-histidine 391661.2941 472329.0557 403564.0662 432555.8571 207827.7408 229346.0269 226619.4392 256728.0478 259136.9056 346288.6279 338277.7245 352787.4732 302555.2436 343805.3744 302956.7558 342053.5522 228958.4694 301293.6318 281917.6417 351487.0025 290884.5755 398658.4555 298475.3704 417442.2411 305037.2842 373194.3643 292969.5989 399057.0525 288162.7693 381338.4356 337430.0073 435971.5172 500920.8267 609513.8737 539777.1632 650725.849 FA (12:1) dodecenoic acid 202099.9696 303736.3406 205527.6857 373044.5185 506098.5151 173159.5451 213755.8096 253000.0074 397740.0879 190614.8811 188651.6106 181648.655 318814.6408 320091.942 440646.019 575851.6527 192125.8339 174743.6126 130815.3461 375112.2024 392883.7002 365915.8227 218031.1125 425773.3271 201008.6563 497159.8445 205237.408 238844.7039 130461.1338 145106.3063 113602.0003 355830.9495 466048.9156 208948.2777 167768.0637 197511.9497 3,6,8-Trimethylallantoin 75944.43286 65811.76337 67132.68206 63433.50462 43441.79459 44663.97487 46312.82101 42987.06543 21910.66953 18354.39495 19785.90366 24861.36933 29996.84742 31328.61516 24818.04108 27329.13435 20716.55814 14793.58556 13478.93141 13851.28714 119222.431 102057.5426 115388.8793 92730.81812 55454.03823 65019.57186 66954.00728 64344.58765 20156.58691 17097.34001 17088.12053 15103.69579 45482.67207 38950.77965 42198.05992 36957.01312 FA dioxo(10:0) 121652.4426 101242.3935 97068.33272 99368.37607 105000.5312 98416.89727 122279.6896 95639.55636 83243.22121 97122.28057 91327.5868 98436.6845 159551.2021 132436.4537 113728.9684 130286.677 68863.48312 63239.09353 76003.75399 112928.4032 144481.7399 93970.37602 110034.6528 125475.4273 101031.8424 100864.8147 96863.45083 107461.0318 95394.82719 87300.37939 84153.17107 96655.05466 90678.78055 103230.611 94957.32744 89510.19718 Dodecanoic acid 1110788.175 947476.505 731581.9521 1249684.039 2523954.167 2275170.748 4308946.849 1801764.896 1572477.425 1379619.99 1408112.895 1955844.973 2284994.428 2437619.399 2460962.584 2322857.199 2029614.428 2588788.505 2702139.561 2496364.854 4787105.645 4277722.272 4150793.955 4532398.738 2500786.737 2383763.125 2468101.744 2539069.574 2638172.592 2812879.992 2891396.927 2873866.665 1036016.428 1355194.42 1591269.75 1401570.252 Ovothiol A 1041978.668 972493.2825 909991.7442 1107765.741 948367.2188 963113.5625 920087.7792 971174.658 947532.5284 1155296.065 1042012.421 1174215.214 850719.1171 839565.9596 935597.6342 1009640.942 1457301.971 1362574.999 1323799.7 1592629.189 880354.1509 900286.4946 917610.3443 983517.2268 951979.9363 1091038.192 1062123.617 1175625.007 1357835.035 1344947.949 1277536.834 1597380.297 810542.2824 969240.4378 889771.5722 984221.1763 Capryloylglycine 211928.0076 239607.2281 214655.6351 226613.9445 313470.7497 214198.8114 256311.0569 184459.3006 297143.5214 278647.938 230525.7726 254314.0582 398633.0891 341475.9696 256096.4076 362803.677 126730.1188 218143.7994 200447.952 210484.2333 296772.061 314200.7445 244625.7308 274358.8182 267904.5999 243720.5755 175238.2488 290767.6381 248273.0435 216559.295 144184.1627 257002.2608 297245.5348 253320.8228 267343.5011 221085.7699 Caproylcholine 110131.5614 76009.30658 113444.8929 161472.5069 16746.33328 0 21460.16965 10175.53453 57174.78242 181873.2105 44857.69914 108114.5443 56307.63714 128036.3075 132421.3557 135178.623 105749.6617 124160.7969 39053.25312 149837.7126 85351.36793 131028.7462 77230.37874 78131.68139 156529.6774 97442.59357 85308.88468 96483.46466 92297.60974 133533.6856 84332.96637 146201.0501 0 0 10934.46965 14186.35297 Diethyl adipate 130960.4092 136570.294 119910.0817 142928.8793 170946.5852 134579.9612 139323.4301 100842.6467 132677.3228 128068.5896 94044.21458 130251.9026 186272.5566 163261.2708 136078.5846 134374.4905 106941.0278 98264.00898 112345.8561 146018.0884 172111.3642 153315.935 162858.3592 142789.8596 106214.112 124405.0734 103012.3561 137148.6108 93687.12737 124349.8774 94374.03945 123279.4237 115888.3804 143369.8285 125548.7825 115509.3403 Ile-Ala 54028.08383 34836.82246 25846.22505 28941.80509 31944.43689 29773.63817 20571.65996 39724.97626 52232.6601 47394.83627 59647.13602 45587.70986 36116.08902 38003.69512 33139.71675 32577.06715 63155.71803 67000.51563 60200.43351 79158.2099 39459.75782 29595.84782 31372.46219 35989.95691 24859.36921 20860.86008 38643.40128 23207.70367 62741.69801 62165.88936 60964.98901 76745.70499 45686.5249 49868.23569 44508.70277 47325.84382 Arg-OEt 321527.0148 303297.4063 299901.8849 248596.98 222458.3017 224021.4935 221884.9096 227770.104 259948.7389 277235.5658 257628.8221 267302.246 255216.9676 233966.2309 244796.3115 229537.6698 316940.8302 267782.5489 280388.7575 274342.3033 237041.2685 254128.3543 240256.0731 246130.5462 279209.4533 255291.7527 284686.4718 256158.4993 320252.9598 316647.2793 287522.7784 312830.4121 338580.9886 382239.3686 331133.0963 340399.7815 Indolepyruvate 2655763.79 2559324.949 2258043.751 2300770.67 2181754.048 2152154.724 2224466.866 2099536.839 2525545.693 2693019.882 2629730.073 2520961.881 2897285.558 2644109.771 2429407.589 2412638.918 2932487.828 2796514.823 2708342.291 3068987.214 2254531.261 2140593.657 1863719.16 1850356.992 1885156.027 2105289.264 1912381.638 1747861.578 3009117.486 2850698.076 2869644.354 3329925.868 4502840.291 3991945.379 3605633.745 3916311.926 N2-Acetyl-L-aminoadipate 266655.0608 253187.5379 239695.2466 224231.5897 326414.0134 328427.8896 274410.7834 307241.8042 307051.9416 303269.452 313331.8227 295692.8426 263442.845 271320.1115 319166.1095 256223.7089 423720.3683 369969.2599 322790.033 408978.0456 288630.7775 243730.7078 248646.442 219388.8628 256472.5846 267901.7916 263190.0059 248258.5455 387499.682 400402.845 365598.8537 416693.7971 345227.5007 323488.3863 306648.4327 300758.3227 O-Acetylcarnitine 51702631.58 52834219.69 46145902.4 46079579.19 54128569.99 51959526.06 42438676.4 48839297.82 11703724 12796638.67 12998110.6 12973761.84 13627391.05 16917883.13 15129218.51 13714791.02 14853967.8 13654081.11 12532363.05 15516904 33215392.69 39654188.77 35258614.1 33406819.62 68060923.18 56650665.44 54681348.63 57853732.65 13928226.15 13706106.93 13884150.77 15683769.13 38455034.45 36265552.85 38268822.78 35795292.59 L-Tryptophan 386177.8632 356833.7831 336889.1559 343958.7185 388663.3523 354344.1407 317740.508 388661.3748 284834.4167 288048.1557 270898.9091 311436.0358 256531.8039 280392.3529 242676.1918 271877.0661 405425.6243 359799.3442 356546.177 408083.5383 289481.6067 290582.9752 259794.1648 267746.4585 323282.7541 369518.0506 288841.261 295284.2681 371882.2096 325762.8958 314548.5663 347168.1019 422722.3682 430515.8219 379271.7646 436018.5025 N6-Acetyl-N6-hydroxy-L-lysine 475865.6295 446997.6766 453633.3083 425704.7461 391900.2075 402680.8172 391446.7118 451595.7949 613950.909 699797.1273 701671.9317 703173.5275 618398.4508 704508.8503 650104.0965 779077.4989 865678.4611 799720.9583 784792.3729 977185.6136 375051.1072 473294.7574 412624.4504 443370.9725 408164.9398 478562.0424 533268.3129 480991.571 780516.3998 852172.4911 778047.9206 987873.612 367567.6271 336128.2198 421946.2988 425036.1113 Indolelactate 66166.17113 77716.8783 70496.24198 76309.07512 78678.28114 85431.50046 82277.96668 89784.87421 101204.0376 103186.3936 95178.11854 99248.36171 77750.24389 101216.9887 84565.61609 82831.69255 129159.7434 140355.3654 114450.6313 153483.4769 62914.07497 53385.14931 61788.96382 45873.98063 57100.75143 74245.62277 63889.05767 60385.68775 82284.86958 104744.3849 102342.6068 114495.9358 109122.0185 107621.7748 106023.6925 103758.1116 alpha-Irone 928548.2507 1077515.228 974102.0037 892312.1181 900169.6437 1023514.746 1072377.793 1052598.932 1182003.76 1233919.268 1175502.631 1229900.728 1333496.726 1387765.206 1370576.348 1352563.276 1022133.632 1115797.67 1137937.027 1131663.913 1031260.09 934948.5276 970086.1891 869469.1112 1048969.773 1242990.817 1062080.855 1179016.282 1145663.299 1263958.446 1189800.151 1296291.762 948540.6671 917304.7394 922114.1609 941609.7928 Cys-Ser 95100.72891 66352.34221 77917.3157 72518.67359 94086.88522 79907.63712 87437.2983 96473.59073 78158.3801 77866.76761 71982.91275 81892.79034 72877.37808 79675.45381 73469.17213 68080.90962 104790.8157 102678.3968 97066.46103 96577.79824 82206.50807 73418.16018 68349.73598 75958.74121 80882.7311 90147.03697 95430.14693 80823.66348 104498.5558 81647.59546 94318.92618 108485.8256 114080.3481 82537.53182 75840.08716 86307.73425 5-Hydroxyferulate 92586.89349 99084.11218 62460.68857 199056.4005 95866.68424 102479.114 107745.0921 146541.9103 56172.31513 75929.49052 102367.7606 173843.2319 161698.2623 89959.99023 198894.5556 78594.68642 49597.28337 67305.10021 86838.72909 69456.7401 164390.9842 157773.1797 171775.8417 144595.0299 103226.1663 70020.71219 117751.8146 142232.5629 148098.4732 69176.0916 166991.1582 115710.2486 51343.9157 62950.74297 80752.33505 83780.63215 Sedoheptulose 90088.73879 94661.86399 65704.33504 91164.8365 120028.9035 81198.73326 139106.8381 130075.2008 154624.3056 152593.5062 159187.9145 128328.799 175327.3157 180290.3133 151353.697 172495.4462 198644.0475 167426.541 164434.2106 154308.2026 99660.92913 110125.1012 95795.40526 86161.49914 69415.34099 114830.8953 111468.3322 113879.2867 266641.9985 161071.1908 150134.1212 200502.5509 110600.651 90563.77073 116757.6197 100089.5497 P-DPD 92801.92531 83814.66217 88101.83993 85560.86914 111834.6322 101677.5547 110256.3002 116857.6524 117977.0798 113316.4295 126567.4703 126400.3462 100057.6206 92210.89459 82845.9552 110472.8127 165243.7636 155777.0368 162060.1071 190991.9926 87216.90608 87478.63149 96513.84268 84556.96286 84177.28199 97560.90146 98949.26793 92966.56799 156805.5804 169017.6424 167805.7444 177100.5793 137634.0073 120897.5499 105891.7919 132406.2593 FA oxo(12:1) 100809.7275 73224.25651 77631.80437 104059.4035 130169.9442 150768.2934 142018.9479 155698.1114 121777.7325 128566.9604 113062.2265 137616.3343 134966.9625 182657.4593 107702.6788 132392.597 96435.23633 104360.0717 124022.1435 153594.8062 112823.3234 23372.84888 121910.1812 116136.9193 77946.01246 104166.2204 77215.03161 113882.223 110187.0789 113239.2864 108451.0068 156122.2788 97213.19017 125948.3948 120112.5973 165665.3503 Dethiobiotin 48565.09198 43796.56101 44379.44742 47507.41202 62340.50872 49760.01833 55587.43149 68173.92153 51878.7299 61332.15398 47886.95251 54717.70369 60808.63139 45867.05821 62487.24603 53117.43423 70566.56091 67218.02061 65104.35038 76064.89428 50354.64157 31278.45761 47994.05339 41963.56674 66263.99172 50459.55892 53411.02147 65844.92361 77431.56306 69638.45784 83674.69302 78514.96079 56795.46273 55809.02214 54475.98146 46716.18812 FA methyl(12:0) dodecanoic acid 178820.9792 134212.7715 124608.7582 289687.6915 297233.4859 263922.0265 277297.0701 215387.558 186941.5276 174927.913 174751.5437 250125.3687 221292.5682 219593.7002 259832.5312 272270.6217 123678.836 189920.4112 231057.9392 228388.9919 312679.5156 229975.6328 233656.0374 285940.3281 214255.5479 162554.6023 196322.4918 230473.7187 175857.9558 181096.4002 228047.3401 184375.5026 169494.5603 153112.4577 174090.5787 219907.7582 sn-glycero-3-Phosphoethanolamine 15166304.03 14204765.73 13414459.42 13371854.91 15516152.91 14600734.25 13929260.97 14770862.88 16080282.78 14795492.31 15515134.2 14712545.22 12941640.58 13191545.18 12724488.65 12027321.77 20284978.11 17875136.91 16793666.41 20149921.7 14924711.53 13325941.76 13330373.12 12327447.01 15885008.97 15195801.19 14648736.88 14385349.58 21277142.91 19706972.89 17841751.4 20439359.16 16425419.52 15360492.82 14502270.58 14372085.11 N-Nonanoylglycine 1104893.855 870029.8814 913896.8024 876988.8779 971635.9121 802806.6453 711317.6079 898605.143 959386.257 843489.3699 809214.9346 992094.3745 1447989.195 1303912.488 1126304.88 1132947.881 739920.2224 669962.3127 591838.6032 918018.0294 1248145.38 1029246.325 955833.2337 1088641.823 946740.3407 792653.9267 875612.5407 972274.2908 904415.1126 817831.4308 751736.8989 919118.1962 1226559.572 916965.8406 730920.1845 887732.1734 2-C-Methyl-D-erythritol 4-phosphate 9777708.773 8935834.445 9877567.166 9923413.685 3203765.716 3310264.364 3571522.286 3472407.491 7185105.362 7129287.236 8764291.673 8536783.385 4502230.196 4272471.502 4484250.571 4758937.723 3504227.113 3260847.074 3916103.923 4265250.013 7853874.442 6602447.706 9349538.671 7789706.777 5491891.819 5877170.287 5723619.63 5874963.877 8247040.106 8295728.591 8430227.255 10297972.71 23319300.89 20368011.01 18057252.57 23931271.18 cis-(homo)3aconitate 66123.12119 57589.23312 57987.12251 45984.14355 43591.10104 53361.62041 44256.59833 44770.46217 69245.98427 73618.96642 62151.51427 68402.92956 58342.59387 57770.42949 70529.40558 49030.11144 83091.83451 63271.98519 69618.16274 86704.32811 61840.34475 57051.88271 56569.34862 40002.3936 63464.48519 76288.50766 65974.9015 60096.74454 87934.22932 68542.95676 76581.81123 69020.00436 60185.45942 53005.86993 55240.61234 50134.59329 gamma-Glutamyl-gamma-aminobutyraldehyde 32428.25203 45105.32351 35148.43371 44879.8497 40175.93147 45806.83213 43436.85271 53732.95969 39382.35297 32991.95431 47721.13325 47100.67746 23340.63739 46852.93119 41781.85217 53187.19794 58098.89412 70838.08388 63612.82304 76871.60794 21064.11965 37665.42378 36465.43082 36448.24987 25600.55746 40323.15649 44343.76291 35389.14377 51018.98909 78259.69004 61252.48241 70454.99013 31683.06779 54213.32963 44181.71802 53264.92939 O-Propanoylcarnitine 113001.0491 134142.8292 127397.9511 122874.5095 110701.79 88574.62121 90799.60675 107066.6596 87980.14647 76185.00049 74784.48842 82284.24928 77797.65195 81738.80036 91803.29199 84289.38404 61736.48267 68030.38311 63661.10573 71655.96101 120898.5847 114113.8346 125823.1845 115198.4545 98461.6552 111664.3109 110890.8505 107402.9755 92163.77105 79970.71725 92613.89482 90654.9745 165877 186461.9164 154354.1349 191880.1344 Pantothenate 760533.4042 963730.0656 886663.5024 873814.4468 642978.1998 732171.7546 609500.7524 713418.5245 1136210.325 1238413.089 1211149.418 1321486.419 944108.879 1150051.929 1120461.773 992926.0565 1300286.277 1424747.778 1354517.098 1463995.92 659928.8316 838255.2102 828992.58 848596.452 715321.6516 945274.1827 891978.5479 813112.2927 1398773.964 1620522.594 1484933.213 1674189.373 960008.9837 1208820.259 1173299.477 1193098.481 2-trans,6-trans-Farnesal 140820.5396 151311.5943 153182.6616 137867.437 134701.0936 153545.4199 162424.1506 144201.3625 128136.7282 154354.2924 139458.3337 149531.2161 196258.3487 234691.5755 184562.6331 192986.0102 135067.5306 136497.2484 141221.3813 131798.9142 177618.7576 167589.128 174264.5844 150992.2933 147393.3079 209733.8484 179049.0505 186284.6383 124775.9531 141290.1778 145047.2567 163518.3646 137982.4966 151894.5879 142468.5485 141747.3885 N-Acetyl-D-glucosamine 137998.1643 130883.4146 113868.3067 129614.3979 152092.8632 164808.9249 159997.2367 166215.5473 174080.906 149828.3974 138250.1632 152724.1928 149459.6622 147427.8937 133061.1948 125655.6197 232320.5115 176913.5038 171621.9478 186127.5918 140842.742 161564.1558 135085.4719 118665.3921 158934.1964 157347.5107 123766.975 118771.9168 191810.7667 186220.9225 183301.8378 227714.0417 196366.4901 168198.175 183164.3106 164338.9763 CAPS 20980130.64 20690730.31 18404847.25 17811939.3 21047309.99 19906954.2 18251453.53 20121585.31 20787216.7 23416016.26 20366684.03 21293124.94 26293465.99 26943692.13 26561036.77 24867722.28 16900986.33 15993439.67 15216478.72 17260676.76 26477027.69 26982942.6 25728599.62 24713557.63 21318539.37 23132388.69 19916460.94 22312275.33 19258912.09 19160157.46 16105789.62 17785079.31 17762825.59 19727635.27 16995309.8 18121177.08 L-Cystathionine 2279053.343 2414635.832 2587159.526 2417908.09 2514375.603 2529392.371 2368518.285 2692373.199 3351240.7 3343410.25 3581449.386 3592840.644 3241402.23 3275211.106 3104768.868 2964527.264 4191903.214 3856645.552 3847349.202 4132962.925 2920780.223 3079539.935 3077462.94 2735668.566 2598477.323 2730222.337 2854653.215 2832579.012 4019122.795 4201507.209 4001910.91 4415176.817 2173750.469 2296181.443 2184933.287 2270230.921 Apiole 236547.2322 292788.1062 221938.7019 241195.3108 285156.0612 263365.3239 255079.4005 257078.9364 282274.6107 257613.2276 275182.3407 316317.2182 374844.0886 383973.3391 366714.3298 386311.982 213543.5423 237384.8299 206413.5063 226924.9206 346006.5243 390419.4168 335817.1023 339221.1409 290011.0316 276009.1735 297971.1922 299248.4068 249871.2964 249832.7106 209346.7593 260926.3579 235181.7272 244737.1866 213549.4619 255121.4045 Rishitin 226314.1101 208521.726 158091.6145 212379.0262 338588.5434 274173.5883 350550.0488 198242.1743 183314.4486 182208.0865 175879.0433 248264.3666 245619.6328 214825.6978 238088.7468 285409.8106 119907.3315 154519.8494 194764.2372 266773.2987 315274.0275 255195.7891 318788.074 299790.6082 196044.2189 227358.2307 240510.247 251941.0541 177280.0772 212143.6198 140467.0942 248527.6081 156425.505 269388.7765 265979.8673 374369.1174 N-acetyl -D- glucosaminitol 211809.8855 188414.3381 191794.5319 186539.606 186513.5088 186886.1024 190750.7037 204291.7467 384721.8224 354376.0003 333256.1883 370161.654 305566.0721 272407.3863 270229.0471 279056.8633 447705.2623 438352.7661 426089.8822 444996.1375 250749.5364 239694.7329 250069.1441 226116.113 163374.3212 139701.2175 152691.601 144969.6081 461955.104 440993.2253 447862.7494 478219.7336 286162.9154 262552.3938 251596.0367 282674.5294 Aspergillic acid 287894.25 247203.6817 295100.8006 274380.2111 369470.0689 372226.9712 335181.9411 308741.9289 301081.4844 406945.7396 368743.6441 386339.0621 344963.9563 386356.7287 473228.979 380863.3601 320956.3192 200228.7754 213663.2328 259072.565 420685.1606 415387.8964 338099.7629 338594.7891 338949.7515 325306.0812 371330.5299 374036.4358 221663.7611 217083.6961 217952.1786 372251.3326 195533.8918 270932.1081 287666.7523 336983.8568 Carnosine 145663.4436 152359.6031 112494.5079 144846.5466 100373.85 85837.68137 91955.41192 79053.99108 115432.583 128146.7616 110342.4657 115641.5774 102901.3616 95369.49235 86795.18644 63087.01948 160803.4296 97095.76141 99131.00238 118146.7734 119586.9041 119366.5078 119005.0895 96015.251 96631.76216 104070.5496 98692.67474 88131.82103 152090.5378 148581.9602 123757.9457 145571.3309 179789.7137 162590.1609 181712.4605 167788.233 FA (14:1) tetradecenoic acid 119171.9085 52070.47344 39568.34309 115553.8105 155107.4036 139390.7031 103431.2412 47959.84751 110656.7492 51412.35288 56651.28912 115014.4167 133107.8895 85129.45022 182214.3956 124546.0011 98404.65184 121210.7273 119413.0734 127990.0181 184311.7958 169555.6915 142447.2555 209316.4712 52339.73881 72786.05886 61976.19643 73932.95232 79864.38155 102343.5892 153286.4856 111322.5293 148012.393 42569.26129 42531.29765 80866.45133 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 106081.2261 83259.17815 79009.67251 100403.2515 81132.72385 61102.83679 60338.40692 80982.23619 120006.9288 101364.4237 91254.87216 50529.68275 114077.8769 60856.50784 127715.4442 85355.33844 67841.0423 56309.05824 69335.43733 50626.29685 106918.5652 111520.2445 107735.6755 110649.1466 86125.73142 70137.29993 66984.87971 82841.47191 65978.71909 76683.36987 76682.59413 55239.48199 101470.8611 74173.26168 85221.09572 56017.89233 (-)-11-hydroxy-9,10-dihydrojasmonic acid 102484.5775 44712.98966 83810.43677 55395.003 69130.71175 39466.21123 90398.82688 57699.09901 70342.65661 41621.07391 61359.15782 46436.29789 37669.8672 48455.76818 67043.99652 47161.45827 41032.68244 26878.08828 24800.70582 52460.16561 57123.84509 79011.80213 69479.42498 76191.62892 44124.86759 50677.76914 28642.4178 70613.87213 53969.69627 71558.1983 41542.59721 28467.7705 41327.69018 36554.79033 40247.74707 27595.46547 L-isoleucyl-L-proline 332685.5596 271630.0665 231595.1902 285025.1136 291550.9339 262546.3176 267394.9352 220836.4696 369774.5331 399526.7309 268330.9019 353720.6038 422736.3535 433261.7144 385787.3948 364514.0304 331275.0121 191938.7291 181430.0591 315646.9846 489215.4381 380135.3831 323934.875 368217.6185 349267.1712 270646.8099 278813.9141 270194.0311 291016.6511 387238.7688 230163.9105 282779.6829 310534.3344 291387.1033 204194.0682 328103.3971 Butenylcarnitine 238443.7912 154409.6323 335865.6001 257024.5866 187895.4232 354844.2898 215708.2251 171994.2811 235622.9715 184354.6508 74881.02112 207705.9444 289382.1902 334229.924 492701.757 313706.0582 139525.3171 268915.6565 116366.4175 168978.2504 187767.8313 233537.3313 340511.0634 332121.8934 333533.4224 310227.6236 324153.731 343318.0684 129074.3388 121943.5093 114533.9422 217519.2707 368975.4649 175145.637 236678.3236 126273.4548 N-Decanoylglycine 735914.8824 788956.9935 688562.1421 689306.1253 172303.9964 165050.439 227914.8206 145821.4328 113252.8482 102455.77 108437.823 113566.661 136420.5554 109732.7282 91626.79222 83375.23462 82575.222 92331.18917 93055.64583 76284.56 68185.59449 72390.82373 77906.71975 65448.89716 56986.68132 72476.97518 56557.13052 65224.6187 79518.95342 73199.42814 105514.0612 78688.73153 164817.599 186234.8694 192044.2269 188700.2965 [SP (14:0)] 1-deoxy-tetradecasphinganine 217774.6464 217133.3733 181005.0908 230655.2825 242991.3873 204171.2487 186024.6915 232324.2269 234268.798 256587.2722 231901.5074 277501.8908 402791.9003 325945.4344 304188.1526 319975.4104 193582.753 178330.8355 149018.5928 206481.0225 291338.1134 312913.4925 214548.0713 232682.078 278567.6464 289034.433 190190.7065 243225.3365 199606.171 286956.386 142724.4352 267274.2661 195227.7665 233405.5833 169037.5954 228275.7001 D-Ribose 5-phosphate 1085876.253 1020533.953 860978.0645 863961.8156 1190934.952 974640.6894 951572.9874 1058978.37 1233342.451 1089924.279 875810.88 906271.9088 854615.5671 806088.5313 744312.5408 669688.393 1703359.446 1182415.777 1083092.332 1307897.789 706973.5163 592727.8103 531258.1891 511947.9618 824693.4538 733962.2637 657135.5565 704739.9385 1688433.663 1540910.433 1157504.032 1423265.006 1664716.962 1438795.722 1274120.556 1202944.763 Ile-Val 461457.4433 299702.9416 394782.0486 421777.8606 430387.5098 352275.6312 361798.1552 439423.5697 452868.5852 393225.4568 395589.6277 497594.7216 535818.5798 526785.0775 537621.7838 533006.182 273961.2134 342927.5407 364661.5333 303300.6577 563653.3587 651810.9016 499676.2178 526627.3784 414643.8252 422833.9253 374064.0724 472837.9642 497512.1941 330831.7525 267750.1608 344455.4264 402250.8748 324554.0683 423580.6345 443561.0595 Isovalerylglutamicacid 68697.71853 54560.57411 89486.49476 51113.27092 87070.25426 51411.44928 52276.26828 44729.47641 70517.84844 53586.12458 76128.53625 69106.20334 123260.7624 115925.5603 57781.92253 46069.57281 85752.82815 65790.68556 65364.72249 67997.88421 74206.23164 58738.87928 72244.30004 45065.16122 61539.08406 71090.85773 86476.68416 69219.70242 81418.48891 68048.92669 90187.05246 103447.6968 96247.45825 79253.67785 81132.90443 72995.03687 O-Butanoylcarnitine 117837.9999 108137.6915 110038.8361 109245.684 103202.0474 82351.95142 82881.05258 102875.9877 94988.44035 85880.08486 112171.9603 105528.1054 118207.3301 116824.9615 157590.4746 110464.7399 97177.73564 80417.18785 100197.7691 103164.6889 129440.7886 124045.2565 110059.2529 115719.648 82712.42111 98683.18658 120027.593 88818.93201 116428.4071 102742.1378 94011.34039 97425.45505 130947.7159 141490.1563 143600.1623 150169.9421 (3R)-hydroxy-N-acetyl-(L)-arginine 1818887.215 1858171.002 1595044.089 1726201.428 1207255.796 1144821.393 1198192.096 1207138.357 509467.5679 514304.1645 521471.4091 649733.886 669921.0622 695453.7749 690236.2481 636608.8598 412271.6542 385655.9819 330581.576 398059.3258 3353365.968 2672567.14 2960915.682 2783589.063 1661907.186 1695498.059 1680558.907 1620553.694 414922.274 423948.5477 391421.1709 433061.7313 1075156.906 1075317.969 957399.6333 1089278.307 Ile-Thr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300029.1146 241322.5397 215255.2699 290853.8505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Bakkenolide A 227900.0207 245576.8121 221591.6988 233257.2144 246760.3606 247784.5001 325001.913 287649.6654 305817.0058 254062.1916 265689.7721 300310.3527 340289.8393 327488.9323 366927.1506 417597.4127 203286.8454 227258.785 256155.6722 261384.7107 267166.0222 272720.589 302720.5556 266358.8067 231594.9384 300846.079 283374.237 257977.3971 246505.3438 244812.8018 253618.2998 289461.0333 287558.0269 270188.4306 255372.8742 274450.6768 Met-Ser 96781.96793 108391.7194 134667.5752 97047.66084 66078.57484 110513.2005 92983.99043 117188.299 96358.3295 102971.9066 132831.2611 128176.8283 140066.6538 134259.7216 133083.8728 154008.9927 83435.8824 86646.43209 121831.1043 118661.256 101651.5476 128507.8836 154315.465 145673.4942 80932.20899 122086.6744 126610.0333 140287.3661 94864.55483 84790.16525 119023.2948 104603.9374 142798.2003 150030.037 149792.0421 207344.6455 Ile-Lys-Lys-Ser 66928.18672 62222.32041 64016.9376 63592.87633 63349.45891 51445.53152 52204.96353 71845.86111 68450.78285 73230.12668 76942.0222 67978.21107 50614.76551 61382.91907 51831.51609 58022.97594 464614.3735 515051.0617 466791.3252 484069.5679 62802.08241 58533.39633 48190.06562 46148.7471 69902.87309 53165.38851 56315.24049 79214.88623 98763.38987 108480.067 84568.14524 119402.7574 75380.11949 70427.34159 49802.89898 74376.55222 HEPES 88769977.43 83862868.88 68325119.61 63851510.55 45994544.67 37390589.16 32265815.85 34336217.59 80095684.89 62285732.3 50495625.21 54373733.46 72705213.91 60401929.17 51604616.65 49613402.34 51825423.83 42653796.5 35732150.54 39698157.03 91515283.05 67088498.87 62630297.32 57061282.67 60422917.1 57134420.83 46750541.39 42999785.86 68070244.32 65450401.6 53314644.21 53983402.39 142016864.3 118680377.7 104046965 95773072.54 Dihydrobiopterin 3262305.059 3253171.727 2592656.184 2718063.681 1687892.155 1399168.462 1330850.139 1310210.684 2796280.03 2242430.812 1878917.79 1933372.066 2750943.174 2180621.623 1983843.057 1861794.049 1978048.218 1539518.37 1176336.956 1490515.571 3332071.257 2577624.221 2289379.636 1999707.856 2203021.078 2001677.267 1727016.942 1909570.905 2697880.559 2288713.853 2114489.497 2571639.79 5730109.804 4941162.119 4544401.387 4536564.273 L-Cystine 28926.90543 48239.02822 38856.65173 37799.45084 46549.90906 19352.26643 35424.98251 15753.0116 77217.03895 68297.12639 76838.2909 60032.83789 176846.5293 188554.9095 165132.4575 121862.7083 12085.13006 18061.41014 12929.69713 15106.78939 98044.13675 79759.48474 75193.13274 75336.50967 47253.14905 32829.41219 24582.88229 44397.11084 31819.45241 15051.72197 14597.23511 18362.54679 43705.47792 20408.21459 31824.99695 39122.4189 Hexadecanal 198290.1376 227003.6632 208423.8457 224902.0577 261047.9056 305041.2449 285142.8605 285799.8282 336302.5567 341275.5395 324616.902 339216.6461 358567.5668 319238.6143 312396.7254 348460.8634 371997.7026 387579.4938 400385.0875 329099.7604 203026.2721 223593.8925 234459.4598 205593.0367 216067.0195 248371.6392 209136.2835 243171.6335 353288.2769 365316.1382 376302.7783 414387.1365 329462.8032 300300.4692 285697.6746 282897.0911 D-myo-Inositol 1,2-cyclic phosphate 9035090.499 8651270.827 7741445.885 8226110.806 9034011.767 8436568.474 8061253.261 8633223.08 9250507.446 8291352.69 8209630.561 8046758.077 8277271.659 7751306.254 7137769.59 6968952.472 11189993.07 10195795.66 10001932.83 11108485.99 9035488.919 8173529.234 8251158.593 7613783.986 9074487.027 8938340.482 8787208.53 8454039.534 11206372.08 10517918.85 9832231.631 10898462.45 9794832.589 8396404.978 8157691.672 7951249.434 6-deoxy-5-ketofructose-1-phosphate 1049570.639 964114.4426 792009.0305 769721.4079 1029140.262 818688.9066 739568.6821 734084.8113 703318.1749 680397.1419 577707.4852 556057.2085 698546.3759 705344.6108 651988.9278 536719.5875 534409.7509 448595.153 400395.25 434350.0743 638133.8731 623903.2373 524649.6463 502691.2581 1020049.824 990029.5045 762362.1141 828655.3516 545150.1305 535599.1648 412020.3243 534081.5094 1003404.174 1070919.378 955324.2757 852000.9451 Pentadecanoic acid 170332.4023 160312.209 164416.4579 170618.1529 176548.9674 174317.4512 162193.7872 162197.7528 182637.0294 165288.6251 201352.2356 192193.2615 262485.5927 247747.4765 241712.7236 229844.8014 146740.3584 149112.1036 137439.618 145720.7298 230290.1095 225118.6478 200124.8359 198177.6301 181423.2228 192890.0765 193085.7814 184511.7762 154512.0272 148806.2988 134554.944 168555.1497 156305.2878 160726.9777 138919.5285 163229.5762 FA methyl(14:0) 577939.6898 635464.0959 611657.5262 849969.5711 813212.7717 859362.4096 1114746.902 832686.7933 869167.2297 708597.4338 752016.2274 837751.6806 687764.3481 747193.923 1130500.108 829637.5913 981833.2172 1149541.186 1064344.771 997925.9129 1104366.172 929392.5102 962181.1903 1047069.293 799827.0057 732712.9323 854100.4056 799440.5752 798148.3313 870343.2298 1010466.525 845347.953 850663.9147 608090.7017 666041.2153 658374.513 Cytidine 164552.7457 135533.3441 129794.953 116315.9616 125958.4492 96505.21431 101853.2001 125126.7227 138834.0326 123402.7348 111131.7183 124544.3778 145750.0377 134568.7 121904.356 110611.0412 168154.2298 159786.476 114186.6404 141421.1838 135561.8511 136525.5486 110116.7792 125610.3837 124529.1368 126485.2969 117262.4068 106995.3928 167473.9442 170151.9794 146459.1521 171163.3984 171802.6424 173837.1535 142713.2356 164314.9817 Tiglylcarnitine 509573.7686 519449.5137 563620.2416 512944.0475 610030.0603 486206.8852 562175.9308 568233.3747 742057.004 502691.4432 556473.1194 587745.6015 850215.9531 865309.9356 714017.567 940091.7279 509262.4192 476066.6095 381765.2839 474320.4327 801890.9479 739319.8275 818636.5005 696452.4189 699436.5642 551372.2445 584038.9895 649834.4145 510116.8032 518238.0378 444165.075 565390.8872 516451.886 550239.0168 512269.2914 605105.6819 N-Undecanoylglycine 16714043.27 16855234.55 14676452.16 14710343.49 3644439.398 3557906.543 3894731.15 3712617.647 2206976.531 2138861.66 1810453.181 2069205.412 2099976.995 2059696.319 1983102.219 2106058.177 1616668.771 1489809.455 1462661.101 1490051.68 918720.1311 669338.9536 695617.2265 664734.0698 665587.3186 650763.046 633507.4497 600406.6964 1315481.345 1352651.727 1362492.118 1274093.328 5358599.953 4980505.577 4698975.173 4799348.122 Pseudouridine 1387723.183 1355992.024 1306977.671 1304533.468 1472165.667 1426426.424 1436094.66 1454727.097 1468335.557 1396615.554 1332166.517 1449506.243 1344100.511 1304975.017 1262895.219 1254180.411 1742405.708 1601081.341 1503323.687 1692734.084 1402366.508 1275106.094 1292850.941 1153856.514 1497345.365 1449459.842 1486321.522 1385052.371 1693684.511 1608862.561 1563481.91 1715233.784 1574282.099 1399803.118 1302857.129 1388256.185 Glycerophosphoglycerol 1711684.104 1605218.998 1687944.446 1629756.616 1633358.814 1746374.444 1863619.224 1887627.105 1758738.666 1816635.29 1812484.994 1937360.628 1451815.844 1523948.374 1443144.072 1476466.774 2590118.521 2505390.947 2637512.876 2985362.662 1496377.967 1511738.413 1622097.145 1537606.946 1587724.344 1721900.436 1775912.151 1690646.335 2432408.089 2568172.122 2560025.765 2850477.519 2032296.108 1883693.362 1749910.87 1950607.611 5-6-Dihydrouridine 119215.0638 122407.0755 102458.1478 110481.9616 131111.6203 116248.8065 109969.6323 108251.4535 135235.2669 117242.3786 119243.0293 116514.1316 113137.0171 103065.8953 100623.2322 99755.1331 170828.4668 130411.0692 136014.5688 145723.8327 113618.981 105993.9302 95140.1512 106272.2239 119673.1978 123928.8067 106125.1492 111069.5511 169846.6502 156652.8593 132236.1208 156732.2818 126433.5061 120906.9089 118816.2151 139363.7061 N2-(D-1-Carboxyethyl)-L-arginine 234527.5047 236484.9997 213919.3412 217228.9381 264251.9142 246712.2124 273022.9695 261915.3132 384202.5494 363717.3737 387576.3284 428598.8375 341239.4037 350969.701 328523.035 388542.7656 502342.6265 521017.806 454082.6977 519498.1582 208070.4989 218150.7401 236240.752 197325.0572 237069.0386 289826.7404 273365.9192 264869.1316 460632.6277 434090.2752 448253.9652 490867.9155 266441.4833 258621.2698 294321.6215 243627.0799 N-Succinyl-L-glutamate 119849.8414 121030.2207 127148.1173 117877.0387 85906.33655 76508.83674 97311.36901 100330.5112 17558.10271 28347.38163 33730.11115 18342.35519 0 17995.11239 0 0 58368.78395 44369.99728 52738.44145 50323.9484 57795.03788 73176.90044 79434.9427 60946.39998 104600.1771 121744.0593 126564.7517 115531.3917 53925.76979 59863.83359 66689.18414 63119.30728 122821.5217 144257.4493 145728.9105 140358.234 5-Hydroxyindoleacetylglycine 284297.2851 175342.5989 193258.158 188536.0021 242517.0436 156600.8705 203167.3508 249371.0612 219574.3329 274854.8327 176483.7697 253721.7122 365776.6013 309281.6411 303302.0303 314752.1145 156365.0955 189646.9378 215527.4805 267243.5048 288861.9197 252739.1239 220887.4175 317470.3629 199678.4383 178383.9156 177715.496 241153.4787 237305.2936 213520.3233 245393.9375 253796.4017 284219.7618 202707.1714 241684.2439 151771.1645 4,4'-Sulfonyldiphenol 126086.5092 123833.4102 109533.4138 117351.7629 146440.2303 174246.209 144957.5444 151164.1372 148513.4792 127760.4697 122758.9572 128150.6835 121072.365 145612.7074 144488.687 121781.1818 173524.2838 221730.5658 181127.3182 163814.2245 121310.5027 136389.5803 122289.9272 92866.48319 118926.8205 145161.0255 156236.1194 134732.6503 156669.5197 182744.4068 181457.1452 140042.8269 176608.7686 181582.7118 178149.1616 148897.7172 Muramic acid 84459.97831 84283.17728 90459.66317 79534.8713 37481.52112 38588.41954 37075.45907 41526.57853 22945.43623 27051.8057 40708.54191 42114.08929 18390.04581 16182.3777 41408.29239 19533.0318 35125.15679 28272.2806 38457.31737 35911.15837 47510.81884 52873.82229 51364.92653 47800.44847 52719.9673 52184.89703 45830.90457 62898.32078 47697.22895 53940.32512 59682.99018 54071.27543 153898.2822 140935.0893 125938.3239 148853.8184 Deoxyadenosine 198242.9479 188257.1625 292772.1621 207293.4293 221230.8424 269367.3305 278895.9648 279624.9179 143231.598 108495.2582 60292.33639 116193.3989 0 43497.92689 31644.21084 0 158304.7047 147788.8931 102550.2132 170305.9055 241923.2419 273062.1055 170171.5972 163864.2488 334038.4154 289374.7928 235925.0154 275457.875 152406.7233 108836.9049 116395.2583 104921.5417 280521.5931 186230.2089 217399.2937 196213.2468 3-beta-D-Galactosyl-sn-glycerol 42377.30429 48296.99011 39012.83707 35648.01977 41318.07585 28842.06835 44420.67745 29860.44609 48538.85439 48125.5466 49528.2014 53712.93778 48269.85141 42711.36824 50521.5926 42601.22791 66980.28888 64783.47247 59901.26871 78206.72856 46723.35665 35466.79586 41322.89546 35981.90584 32831.50127 42242.9706 42236.37787 41264.09811 67462.18606 56373.47527 67970.09051 70114.69572 49603.13894 45670.41896 41771.1737 41976.9054 FA(16:1) 1091475.149 1093049.556 963730.9467 1267489.899 1106382.499 1051606.798 1021861.303 916755.9541 1284170.913 1230525.021 1478388.288 1436965.493 1113084.776 1007142.73 1631901.78 1284245.129 2416575.692 2663436.379 2529369.557 2391627.042 1288626.793 1022496.339 1089170.839 1285352.164 1106534.169 1137011.164 1208790.184 1145909.38 1616774.489 1589712.204 1952627.055 1585597.282 1290106.63 1025813.122 1181637.297 1041650.824 CoA 1916060.85 2290388.137 2069177.934 1617098.319 1568655.669 1576099.711 1677614.682 1462454.906 689246.4975 539974.294 768899.6055 646766.2959 944424.3632 1011192.867 599446.2833 895892.9539 680212.9015 713589.7624 603313.8496 617719.4112 1078987.305 1821846.28 1475075.699 1551295.051 1964237.805 2135845.681 1959701.384 2058229.021 767272.6598 655758.3549 772187.1614 856640.8669 1347282.693 1913381.904 1566145.02 1531767.681 Hexadecanoic acid 23913942.77 27900784.58 24196293.63 25528171.12 35102297.51 35074193.34 45315830.91 37303982.5 35143486.2 31579977.98 35021802.02 35437486.32 41580415.43 40356530.73 39577004.79 38346844.4 42028432.44 47550607.89 44347250.97 39783336.81 49009626.97 45656271.9 47423986.9 46430997.18 42449534.57 44829254.48 43112290.78 44831237.92 43371546.59 42157307.6 43371619.39 42234705.95 25725319.59 27126443.96 27807671.21 28014426.75 sn-glycero-3-Phosphocholine 31613667.69 30948125.43 31733179.47 31498503.71 30867983.28 29069369.13 29974322.04 34532547.23 29003399.02 26588069.05 27530264.54 29388313.13 26984702.86 25122625.79 24379309.15 25305723.01 33404197.76 31555479.48 31135552.72 32879285.25 32538682.48 30229366.87 31794901.68 30033520.79 33037173.56 33306965.75 33102699.34 33773973.07 33271545.99 31666620.11 31077401.47 35673006.13 32603690.59 28983259.67 27674906.39 30588460.47 2-Hexenoylcarnitine 366496.5406 408270.2473 306924.4577 333241.4217 0 0 63957.11184 46301.49104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Lauroylglycine 114904.2641 113327.9008 80348.37511 85093.94031 27188.31604 21572.74132 24840.02415 21197.83797 0 0 0 24058.03893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65673.43697 39172.4949 24541.11053 51299.04032 D-Glucono-1,5-lactone 6-phosphate 426981.4198 415212.5143 402115.3069 381271.7045 450940.7952 386677.9755 408328.2419 393550.296 62770.80967 78174.36679 54640.27753 55453.92899 118824.9161 122875.6826 107892.1333 104226.8515 134382.7951 103723.5689 98176.14093 112661.4792 576145.8465 564738.3058 505081.2631 460559.8839 507043.2134 504981.2386 470922.7126 479710.2548 231877.2624 164684.5151 167043.9796 185686.3964 328483.1183 359326.7244 295734.4673 306983.843 glycerophosphoserine 1256512.191 1180487.422 1154833.406 1122177.872 1072180.802 959185.7452 977799.1057 1097216.677 1088548.69 986939.9596 950565.554 1008365.183 788684.0794 865445.098 759848.5739 735585.1276 1403985.639 1230914.754 1192155.745 1385480.411 1182170.586 1020011.71 1081739.414 956389.4876 1193881.877 1219437.799 1135556.352 1192442.077 1478814.646 1363060.791 1250133.345 1455507.36 1197270.731 1167878.557 1059727.016 1160019.684 D-Glucose 6-phosphate 19529624.41 18318463.19 17957972.73 17901975.45 19612714.17 17280766.4 17802848.3 18724879.7 8997136.747 8740304.675 8634546.602 8582262.673 12198525.67 12189124.07 10909647.72 10793495.87 7080721.259 5956397.952 5938579.832 6793099.553 13123352.47 11767253.46 12356995.61 11354814.17 20067872.37 19466499.3 18129396.65 19287177.21 7288011.246 6965792.366 6637662.256 7804639.305 19654563.27 18187277.42 16254939.43 17264099.75 D-Fructose 6-phosphate 6327003.846 6081712.591 5444173.884 5563979.127 6434745.994 5631403.174 5277811.449 5651039.443 4318110.813 3713334.925 3451146.146 3492477.137 4730466.041 4566662.748 4274237.095 3797293.21 3538433.682 2951959.964 2679146.966 3158568.224 4072021.146 3580063.567 3674373.246 3215144.097 6148678.759 6199636.857 5569362.247 5560673.766 3416590.385 3204979.123 2842737.678 3377328.963 6577750.277 6201120.526 5509496.816 5649316.332 Thiamin 286411.2235 276604.9054 251252.1913 272130.3656 311474.2494 330099.9268 325920.7398 297680.5927 284459.6653 212376.7716 254915.269 289242.098 290033.3137 246983.709 273034.4383 294927.0022 410686.1271 437068.3706 377559.3631 444295.3726 275751.5825 281311.6829 283633.5474 217132.8491 288876.8823 273208.8352 256684.8192 246217.3728 353130.8476 418725.2678 338472.8291 323482.9083 384949.6076 333120.2783 343681.7556 380196.1886 p-aminobenzoyl glutamate 65588.59204 65127.32136 63594.56242 64218.34851 63447.55231 78908.16779 68450.2622 88553.63794 86289.08093 89228.19992 82023.46419 91242.72016 66144.49859 71392.82925 73219.79128 71872.1035 123935.0755 97032.05521 120499.0443 130411.0393 57048.86488 48109.07271 60725.76029 46822.8862 64816.01001 61929.95835 58215.89173 86745.26359 114779.4178 116234.5994 115042.4237 128503.1682 50056.66565 57694.03234 52748.2002 62277.07933 sodium dodecyl sulfate 281544.3099 3900629.743 330698.3872 540763.0321 1156141.547 1174748.267 1314712.023 1045758.412 689878.4323 550477.2228 463858.7967 486723.1543 783455.8921 833558.0131 869073.5619 946616.6959 498510.0794 457373.507 421935.7988 695250.935 1618479.891 1623593.617 1496702.769 1454097.718 627610.4804 814877.2484 623718.7438 637179.0717 1153202.781 1057161.22 1234573.551 1167341.911 696406.3194 751108.9543 880549.4163 610612.8739 Tributyl phosphate 2206419.623 3983434.386 1185246.561 4725612.568 3329381.706 3530110.602 1958603.065 1868620.612 6599643.951 4164861.948 4086159.764 6440211.112 9320596.752 3872755.118 3649778.88 1077235.829 3154477.438 1489685.832 3047159.487 5634354.656 5953213.762 2992863.532 2200981.472 4234872.055 6181862.927 1975040.767 4328595.221 2586733.326 4898121.087 3131932.164 2181137.286 6040541.292 819802.4771 1574825.923 2369602.958 2097088.059 [FA (17:1)] 7-heptadecynoic acid 47802.45437 52273.81474 36575.81073 0 0 55899.78061 0 0 44423.16154 59405.48495 50890.54446 55906.60669 57739.68685 0 63953.20465 0 159954.2859 222659.0649 216819.8724 181576.4491 0 0 49063.70613 0 0 0 0 60035.27572 109514.9875 126825.854 102332.3128 82257.14847 36452.50766 48444.10433 51408.18147 63584.50481 [FA (18:2)] 3Z,13Z-octadecadien-1-ol 77744.806 93080.32903 74410.80415 37408.92577 93148.10733 92695.83049 89141.59788 84401.62865 86976.49699 89142.8772 95827.42095 94707.25014 113993.8196 112410.9481 85659.74063 121993.8935 109749.4423 119540.1343 116022.2152 114716.9227 79554.62862 37123.96321 49147.08527 45204.51395 98080.24755 84618.19375 89836.09016 97368.19532 118043.3343 116115.9958 116097.6793 116745.9571 84366.07659 96544.14919 85834.0731 84821.35363 Adenosine 228396.7713 227612.3344 215053.3914 219418.0977 334767.8265 304175.4141 286985.0911 287464.24 491127.3306 421470.9024 486381.5086 486736.8879 344488.8182 357568.8724 359208.9643 321098.596 1310982.992 1255351.915 1150614.826 1282809.596 216957.4501 202596.173 229528.6084 218572.3838 241034.9222 273489.8996 315090.2026 232800.174 574661.0642 583749.3367 565378.9577 619652.3443 331423.2225 343990.2398 339996.131 374010.355 FA methyl(16:1) 282478.7994 225571.2636 207632.0956 296592.1794 231618.6133 254936.3822 286763.9086 216881.5734 319592.074 327750.0897 357373.7262 306974.7036 239305.1075 241387.3459 378214.8369 310231.5072 515215.8547 568334.0068 657122.351 520943.2162 289731.1426 314016.752 316510.3385 281869.2389 245778.5832 264363.579 239001.9498 291517.4656 400504.6993 386112.2591 435446.5121 322919.5719 238831.851 249168.6041 279991.9455 271986.0386 Octadecanal 151901.236 175667.3412 155533.4042 191732.4995 191984.7973 202526.6185 213555.4129 199777.7491 189683.6112 209446.4185 191833.6267 226913.6601 207868.1565 218093.378 205666.5593 192926.4698 232720.8116 220316.9318 229693.2567 201963.9894 162251.1127 191020.5398 178437.3731 169170.5057 183287.5145 186977.0518 185056.9185 172857.8513 182289.2232 220560.5306 213223.3279 175113.5544 179529.849 178830.8947 181052.038 169796.0852 FA oxo(16:0) 206528.4977 284719.1661 185172.093 228021.5388 265143.4861 268764.7547 311309.939 269473.672 264806.6751 259818.3722 265386.1775 303442.9859 306260.6174 323028.5947 347805.7467 302254.6112 232178.5205 295915.9929 274916.7904 255955.2572 326071.5454 300756.8394 338007.7002 309939.7362 328354.5809 261836.9658 342818.1192 249208.2441 281979.2377 277085.9852 301366.7011 251041.2627 213717.1404 219409.9523 194668.5337 186325.6471 FA (17:0) 786359.939 808688.1977 754649.0205 965464.3107 978162.8446 1085210.274 1149201.216 953879.758 965335.4054 799687.613 1069686.652 1032558.72 1017453.84 937447.1655 1073965.802 1097076.837 1353659.535 1433294.955 1424624.717 1243367.914 1231586.854 1173087.567 1229900.812 1181367.606 1070972.438 1117171.951 1278889.583 1126562.678 1218739.437 1120709.503 1144960.798 1019343.929 842833.1007 897473.3381 976900.8694 859426.7795 Tridecanoylglycine 579363.9576 540950.31 507661.3273 474691.7743 141857.5276 140324.746 138408.2865 122578.7508 91393.30242 81387.34705 68909.31292 87826.88871 132531.3254 76913.01309 74899.56979 75423.84636 58134.38605 68761.53218 57654.89601 48213.06031 0 0 0 0 0 0 0 0 63147.23869 23050.39165 52619.19954 58894.55187 217712.0012 185400.9962 170434.9923 169506.884 FA hydroxy(16:0)] hexadecanoic acid 225915.5063 245657.1318 227310.9395 219592.1084 211215.0698 242815.2943 280209.0852 216510.3928 246827.136 223502.952 198722.0931 228369.8228 246369.64 262773.8602 242139.8184 243361.4388 225196.5225 248741.0596 198748.3757 217503.7435 247947.4025 186347.4951 297638.0917 289049.1454 197019.9235 220420.3195 219168.8992 257616.2751 220875.4129 188078.4746 243467.5464 217369.0562 247849.5385 181297.4721 228919.491 212206.9416 Val-Arg 334658.3644 295887.2988 341287.6373 281690.2458 276857.578 253662.8554 301013.7813 268940.2549 434779.7978 429859.1329 433497.1258 505076.5647 336139.5091 348351.0407 308963.446 341796.2621 677981.0433 625538.8437 615996.7718 806885.3967 250275.5468 224890.5354 262686.0997 233070.6884 310128.5398 311053.8446 302701.8594 315468.3981 506038.6632 545636.0546 501694.3002 583631.1665 255370.7505 252030.2468 230288.5212 267398.8464 Hexadecasphinganine 65653.87332 95402.59514 95908.38334 88330.63739 133424.3351 158028.8935 159501.4786 145546.0911 64698.51829 18743.36139 49114.46019 55611.71087 55605.45488 53294.96639 65192.73761 30560.04162 31695.02889 50615.21658 54554.45985 92180.31919 85605.35065 99394.73789 61727.44657 72535.40471 64285.88758 67297.17656 41620.67411 54881.6285 83116.22422 32747.79548 69357.3491 27541.30312 111878.3137 126490.4555 110381.0456 113518.7749 6-Phospho-D-gluconate 1575215.186 1324775.581 1317036.658 1256130.355 1563906.903 1363034.782 1429851.393 1521120.813 250522.2938 243655.7351 236708.805 211698.758 401467.322 431633.0682 388846.8898 345149.3461 493188.9758 403642.9065 401713.9023 469966.5094 2169418.716 1947865.5 1922519.885 1676916.535 1794499.048 1732145.235 1576256.124 1552761.326 746044.2899 658188.465 598762.8139 704388.5295 1291034.36 1222809.33 1121498.632 1030500.872 Glu-Glu 921709.4039 923937.8096 910320.2227 872708.0403 819936.4325 833065.8832 899379.4966 910759.1841 675528.2331 687519.097 658518.1377 670389.2147 525339.1012 570532.3579 510242.627 487445.5605 912075.2328 741858.3338 766555.7564 928121.4201 788403.5873 766098.4248 846690.5357 761798.3662 967905.1932 1040622.256 1063353.322 992530.7491 834298.5354 834149.2808 762519.6614 913848.6384 714863.6284 893752.7467 824788.0185 852824.7717 [FA (18:3)] 6Z,9Z,12Z-octadecatrienoic acid 110890.2454 106425.0911 111284.9484 104163.4285 121041.074 126671.7816 240124.1379 114781.7123 208257.8021 182595.156 185552.5534 170206.4991 279156.7342 320894.3933 267666.0193 329561.4179 397770.7155 512442.3258 473629.2557 385667.16 252872.7047 282763.3977 242066.9852 272686.3711 218743.0734 214863.2811 207539.439 206717.4303 349671.3086 371868.4015 389866.1285 357283.7536 122560.0695 123550.5216 179184.5123 129852.9714 [FA (18:1)] 9Z-octadecenamide 446377.6358 541705.3203 492902.7888 452638.4607 808051.5792 654351.1746 846604.6537 547956.5242 728934.2632 631547.6122 675171.8017 779695.5206 981494.6563 949823.3844 878944.0109 895804.6632 378949.0049 496390.4172 422473.6443 455950.8154 1090198.854 797766.0752 747225.1395 645166.1289 621086.5839 564321.1447 647980.2127 530631.8971 459058.9857 589822.1327 415823.1458 532511.0452 632652.1776 630682.7852 559184.9419 531424.0843 FA (18:1) 102564.0635 183983.2358 194406.3825 192667.5823 184077.3557 181339.051 189536.0551 179259.5588 263349.8735 215412.3861 212631.6172 214029.8714 319344.3866 275664.1172 282334.3821 282494.0813 168131.2545 183010.0458 178274.7111 162470.1859 243752.0939 234957.7257 235665.3511 248501.0549 230810.1486 223634.441 202084.8312 249843.9427 187637.5633 184231.3551 149330.0992 165110.5063 193596.629 168771.7953 161189.3168 176989.9597 [FA (18:1)] 9Z-octadecenoic acid 3705000.994 4111675.64 3649144.726 4208934.76 3370718.789 3750581.673 4604771.874 3663924.157 4823221.748 4457633.442 5169835.138 5172515.757 5578073.107 5486697.553 6013895.877 5514979.584 7676002.49 8491676.352 8312714.786 7495030.597 4626987.825 4694098.789 4692895.608 4735817.986 4328064.009 4943879.704 4760352.663 4889998.662 6454254.45 6001398.647 6634840.312 6337860.632 3726246.388 3811919.942 3933732.983 3961780.067 N2-Acetyl-L-aminoadipyl-delta-phosphate 191783.8261 171707.7518 212794.096 181140.5004 193336.0315 160262.0087 207517.2688 206217.1022 175343.5344 185458.4727 194342.209 235745.2684 150897.5845 185863.0731 160225.8768 148601.6969 253262.0176 232960.6613 237121.0836 292357.1149 148137.6063 167958.9043 146254.8757 156548.2075 187651.8607 225764.1513 165929.1155 208357.3808 213811.3738 287035.1087 268515.0229 257912.2598 193643.6899 199978.0614 219776.1077 214974.1966 Octadecanamide 483158.1279 631988.9005 519514.6656 565665.7545 784174.7259 703380.1896 844827.2315 746088.7913 724531.644 773783.8284 986129.5714 876807.7509 920009.4788 1164974.976 1034199.48 1111099.818 437985.5546 725622.6337 828553.5913 432824.2096 335733.9506 335651.3151 460712.7622 448056.8766 554545.6378 648765.1067 648174.1676 698540.7388 504055.7751 517791.4385 564683.6081 271063.0503 207692.9156 308814.1727 301986.2564 302346.373 Octadecanoic acid 19748107.65 22518468.53 20222877.64 20727907.41 31509505.16 30888536.96 42173172.91 31733328.14 27119831.03 25563166.88 27147220.01 28324251.85 37071084.48 36234178.15 37010593.23 35349944.69 29949935.47 31684188.02 31963232.84 29728827.98 43297213.67 41259844.47 42455515.51 41122455.36 31870572.99 34354359.37 34483053.3 35111374.42 34267313.16 31743575.16 33745390.37 33648997.07 20277124.76 20460796.11 22177217.79 20908119 FA dimethyl(16:0) 1344071.428 1478177.615 1361261.377 1393820.941 1482309.592 1443212.998 1484447.802 1449626.163 1488096.657 1496762.911 1471581.032 1531795.188 2130016.985 2020064.953 1984325.834 2231319.982 1212258.012 1180798.813 1087418.923 1178201.18 1865942.775 1732085.481 1788369.042 1781349.514 1617844.131 1570768.956 1532359.027 1731460.782 1284947.171 1277442.561 1147484.329 1394041.922 1299746.145 1361195.106 1205570.623 1357043.683 Ile-Arg 14590.66705 14228.90686 12002.35155 13163.39149 16424.1503 15407.05303 15700.50101 16831.245 44962.48358 45116.35159 35310.68193 40217.8856 20811.66751 20685.35205 17944.49096 20182.2153 122621.3916 101922.4592 86022.64168 102832.8797 0 14164.04427 16688.85483 0 18612.04241 17428.66399 26996.39347 14915.57954 55745.46399 40647.01984 44414.24542 50815.62608 31681.63117 16412.1873 18352.16021 16455.68359 D-Sedoheptulose 7-phosphate 274320.6071 243068.2626 241126.3174 236573.0509 244999.6708 218178.7525 208470.9507 229566.0202 315726.0171 273898.8294 259054.6703 285423.1777 312875.353 337922.4832 283526.714 254362.5801 283718.5002 260758.8203 237254.9686 292518.2442 194929.2546 170826.2137 187432.9351 168368.2499 250332.8445 252577.0548 213732.9233 225052.0875 294766.9385 287766.9186 215096.5823 294751.6573 265573.8157 271407.9594 239243.4375 220179.6726 12-OPDA 110343.2336 111809.4294 96208.31067 118704.0452 103141.7627 84976.07644 126248.1781 116790.0503 118574.6427 92440.03467 114143.2775 115164.6519 196601.269 166821.6657 142062.5203 161148.8011 114635.5038 90773.64558 111739.3389 122632.6898 130636.5488 151267.9313 143344.2045 137338.6093 100042.1285 115223.15 136684.6548 138649.5726 108321.8246 77302.30204 89543.43169 113921.6587 98114.86445 83819.94564 105071.114 103093.2994 Embelin 583394.641 620578.3343 568935.2594 607562.6315 636892.7938 581237.2249 576473.6853 600739.2396 658657.7423 661691.6794 596433.5311 664190.242 874949.8199 901718.2613 870529.9216 902218.171 520023.7816 499195.9096 461290.7066 521961.5303 778630.8939 802358.584 693193.4925 698272.9991 692934.5953 657626.6928 649411.0807 672252.7868 545895.2157 530411.9643 474645.4916 583741.9743 537013.1979 612439.5981 522350.043 600193.7896 Phytuberin 1152829.546 860247.9096 889509.9674 1091184.79 1660916.127 1442494.027 1697153.056 1021788.541 960876.6916 1050704.54 951015.3065 1253660.682 1010458.762 1246437.445 1192334.703 1170380.138 669809.8883 784478.034 953964.5853 1179182.92 1633103.063 1261598.609 1551583.473 1383764.096 1141581.379 989472.3909 1078894.394 1280629.199 722935.4811 1058318.118 612690.9354 1077412.587 650896.158 1205120.438 1302341.274 1281214.527 2-Methylaminoadenosine 268088.8312 272154.6343 220244.0017 207910.5762 199368.6839 220089.0291 237169.3054 212079.4709 150472.8702 159107.386 180831.4496 153429.5026 149253.973 193860.7136 131258.6715 143233.3217 272491.4231 210706.9505 230636.9201 220767.8546 156890.9418 207356.9184 202452.753 175985.8974 237992.8132 256283.0161 286898.7796 251834.7186 248737.1194 250309.368 225288.2638 276915.5078 177318.9194 168614.2378 187566.0166 178189.3365 [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 63723.46476 142073.1643 115946.4451 177674.6547 154040.2985 157645.7919 191647.6885 175586.8735 132919.0345 134637.4952 164456.6805 163912.1878 201992.3235 189007.944 205037.3707 188589.6219 258951.5629 179954.7959 236479.5846 208868.6273 240395.1009 205970.0705 200361.2957 204862.9191 163652.0565 201150.7579 236780.9827 178881.662 205731.8933 198821.6731 188420.8005 228895.9401 131977.8728 117547.6702 112655.842 108391.4669 FA oxo(18:0) 339466.3787 390023.8578 406462.6561 347725.2787 399803.1262 413279.3635 519356.8731 475409.4955 397809.6592 377777.5312 492012.2741 460598.5044 485178.9662 526593.2032 568293.0279 664262.0939 479030.1084 480963.8839 456811.465 436751.301 521312.2972 558765.0532 574925.6973 577014.0252 514974.1998 554916.8789 489209.1789 444742.6548 492721.1158 476692.8786 580532.94 519709.1081 338711.4523 334879.1576 469184.7286 353654.4402 FA methyl(18:0) 146260.8011 179656.9219 144606.9359 198736.1256 208777.8481 214994.7453 214273.3149 218265.2228 214835.0728 180832.7453 226355.6972 236066.7298 210152.2648 294555.8834 185454.6831 196325.5658 290622.0846 245606.9244 266937.4755 222292.487 262027.0709 208189.215 244736.306 190629.83 207956.0354 174909.9371 204904.1415 239549.6293 233208.7768 263523.0061 269178.7023 212787.2324 246628.3436 186859.0459 172402.4464 167262.6405 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 123154.2494 214905.5113 130347.0853 171561.1852 167293.3948 138724.97 143646.9968 153467.3704 92721.83 99217.33181 110832.5245 93095.57825 83608.39797 108430.0659 141019.077 99768.38248 197186.1867 187374.9478 139633.9345 180928.7081 225536.4872 162391.9482 220015.611 148123.2116 241228.1952 188517.6614 156847.505 210300.2632 174607.8976 257402.3012 247599.5271 276944.5216 75661.44827 76933.40567 154236.5131 119612.9153 FA hydroxy(18:0) 288525.2181 266821.1252 272605.617 283001.528 326990.7906 299312.1136 312777.6191 315283.6746 303571.3348 287905.0301 276857.4587 281407.0891 367913.8484 406171.1283 428177.7796 388557.7758 286049.9101 266500.9609 313785.1138 256549.2701 323863.7958 293704.3612 290425.9574 256299.4518 263023.6878 306550.5149 318385.8173 296946.9058 336835.6881 283950.0462 296741.0379 304687.4949 200594.1232 238257.9394 237141.0503 206839.5537 N-Acetyl-D-glucosamine 6-phosphate 730396.6742 699947.6776 632181.3687 698413.653 689702.4784 630512.9446 672209.0647 661539.8476 706243.3635 713367.5642 760411.4899 755540.8698 565895.0559 609591.5101 641948.9106 664392.6441 857286.2504 849590.8397 902391.9685 1031913.758 537195.2393 543180.5048 569167.3143 516382.0331 674854.7389 691400.5346 699641.6768 687432.2203 906446.1709 911237.12 900623.0849 1016290.22 753937.6675 716828.9173 701419.381 709011.3158 (Ac)2-L-Lys-D-Ala 116990.7981 162612.7955 139282.5121 123425.6245 134290.95 148032.2572 156831.1339 175586.3716 116514.4707 124912.3014 137722.0859 125454.4288 119236.874 136584.6444 116755.8519 96929.02226 145557.1894 175068.569 176010.2391 195213.1306 95886.56992 120572.1283 143763.3346 152136.3529 154903.7323 153986.1292 165741.3152 150587.8513 140350.8009 159751.1446 155920.739 165130.9229 140397.9776 182005.1828 125721.3469 156942.9921 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 162093.733 205879.7462 148536.5411 258306.1036 348208.1221 404583.6883 274379.7469 333430.9292 122528.5578 164289.7035 325459.0803 162454.6729 114967.0576 309468.6424 375500.1766 249760.0325 42763.96773 146764.3098 105077.2457 52592.73086 149462.9488 214203.0399 350259.8317 245603.6091 203260.6966 210140.0936 348766.2429 298683.4778 82840.94202 121226.823 172082.0997 43896.77459 136423.5313 207264.802 268189.3939 280771.8346 PIPES 238858.7013 195416.1563 220382.897 212401.7886 208014.9255 182298.1366 194018.5553 202787.3772 257626.0193 225534.2021 231893.9445 244339.9203 255174.7254 248688.3188 264264.8255 245125.8866 227440.5891 196690.7415 185651.9282 227463.742 253163.7871 246567.6533 257957.2836 230254.0664 233469.4443 217994.8662 200153.4679 212604.4564 218546.1953 195588.5391 209982.8003 264057.1224 228528.629 228902.7894 211016.6546 224374.6487 [PR] Abietic acid 159736.2831 177391.2509 150222.2925 203018.0631 68886.63828 144122.5663 59312.20489 107813.739 133218.9538 65708.39746 177256.6142 111961.6229 244201.7231 83548.48688 62206.09025 82696.32181 213774.8997 255912.2186 289890.5518 274272.7858 138419.4598 143369.6527 144504.03 140937.4872 144834.0612 151960.1476 179936.295 178001.0012 142257.5532 110843.7917 143283.1026 136187.074 161908.7594 118299.9722 155738.2677 173727.6564 FA (20:4) 2537634.92 2878618.932 2563898.903 2474764.064 1804854.087 1813589.222 2036952.856 1965204.971 1995275.819 1863344.323 2066945.206 2260669.578 1595546.006 1543460.202 1520135.562 1715473.487 5290471.523 6164915.313 6171392.28 5386908.683 2409862.695 2011811.976 2383385.328 2040015.09 2422305.565 2784224.619 2630891.188 2726263.15 2426761.264 2412962.234 2452230.035 2418058.931 2294263.883 2455922.803 2536845.509 2636443.337 Glutathione 418527.5781 407769.244 413334.8113 376478.3993 561960.5928 522990.4544 546214.0129 566954.5273 396540.2037 368387.7272 324834.3464 381856.8741 216177.5013 250074.515 218470.5699 229655.75 949317.8887 829500.1268 845993.1751 1022360.258 336584.5042 292974.0605 286277.0713 292954.4337 447195.7756 407217.8949 394232.1763 424066.4279 839008.5957 755723.6744 775925.6062 912464.6369 760882.7872 674073.6258 633041.559 637876.1889 Stealthin C 449006.6834 483554.7225 396560.8802 483697.8386 522887.5259 502846.3815 467534.033 429493.5437 457818.5838 462132.0888 428065.1526 411703.1975 512364.2627 529395.5559 509798.0553 428853.8235 452053.5441 406125.7365 365933.3013 397907.8352 618101.8362 514025.0999 454315.3472 449109.7292 489787.801 530360.3344 470594.6386 490459.9028 451135.2445 433652.3651 372839.6352 437169.3616 469709.1417 475688.6416 456524.8945 422925.7556 Icosadienoic acid 128616.3557 117338.4238 98368.5295 114264.7409 110901.7971 68438.92533 69088.53498 66251.36251 133988.5536 137125.503 173205.4906 136686.0136 124919.7698 153428.4503 145674.4985 74462.59285 200997.8746 223541.5704 244962.564 232294.1872 75918.70396 65103.81592 85315.40444 70406.89785 147280.2178 125175.0341 63236.4643 137075.2434 184080.6199 165731.3811 176212.6051 169506.2241 124928.5684 99871.97388 103259.1398 115160.4995 [FA (20:1)] 11Z-eicosenoic acid 198481.4129 210022.3431 174171.9183 191558.2521 170780.3029 214763.5174 224494.2104 177356.0012 231104.5281 250830.2863 264812.0961 295845.7148 236970.2557 304827.3999 225610.8128 250328.226 377690.3873 354381.1443 381704.9919 385468.0921 202619.2419 162697.4314 220165.2604 179564.6105 218067.3285 253583.1191 217095.1547 231330.2281 334073.5149 288119.9667 323762.4335 311439.966 209164.647 192433.3601 221483.3422 187684.2818 FA (20:0) 452819.0315 362184.0126 338017.6409 347684.7657 495617.108 540576.3316 653193.8696 519459.8065 451589.5245 467336.9832 473037.104 490698.4329 583333.7767 586180.8694 542707.9906 598511.3046 550307.5311 558438.7058 594415.8719 590303.3161 739429.7953 630392.5036 750981.0109 687623.3037 501643.5332 637970.5951 559613.0103 632060.3566 669014.4933 569663.9635 659716.8895 603831.3929 423293.6587 418380.8665 442372.1287 436871.6437 Margaroyl-EA 2646514.427 2536254.762 2614388.645 2473785.963 2077757.571 2128151.045 2221564.276 2068637.307 1298215.105 1541415.868 1648064.336 1299155.236 2591972.146 3474267.308 3043396.933 4082384.901 559091.1588 1131800.412 1430598.662 1813964.385 1896142.427 3068061.306 3436419.414 3653421.354 2187372.072 2417529.75 2575773.783 2237543.251 1052159.808 1143173.016 1323840.678 318911.8468 336211.86 829672.2653 706494.2602 834098.0304 1-O-Hexadecyl-sn-glycerol 112363.9591 112797.1567 107761.4669 115113.1733 143478.2532 153268.9845 169850.1357 162702.4168 171683.6646 150528.4325 154485.259 184394.8704 193970.6202 179392.7671 142855.1679 186663.5836 196819.8146 174053.0931 165767.2313 202328.5878 125384.1947 106920.049 133321.8396 97732.94725 130953.8745 135387.3639 130979.6619 115753.6036 200083.1782 170500.6475 160452.878 197315.2107 153965.2065 142931.2484 168664.7445 133726.5586 3-Deoxy-D-manno-octulosonate 8-phosphate 19966.1041 15549.90459 10189.36195 18573.02038 18406.13019 13798.9272 0 14085.75223 19376.23054 11054.65321 13167.74372 8847.600397 14219.38641 16820.33297 13533.12977 0 19446.68537 15431.39369 11799.38927 13042.65619 14745.22232 15342.42349 0 9997.944926 9839.635236 10170.49384 0 10411.69834 10743.48029 8024.530826 10186.00376 9826.022424 11293.14779 12384.10329 12548.45036 0 Ile-Gly-Met 28563.8029 19465.16102 27988.39612 14666.1094 38700.23441 24591.62649 31091.96739 35196.37984 32652.2706 45453.19237 34494.51472 34782.42877 20542.75111 21505.403 18087.25346 19119.22084 137377.0117 121746.5008 89373.19669 149669.7504 0 23399.11737 19179.19804 22539.49447 24036.71933 19881.06813 27649.21211 22693.02972 70502.58952 66142.03712 67494.12401 87518.26835 43451.02514 50859.27702 50610.27697 42641.55024 octulose 8-phosphate 683302.611 657362.4007 608386.9028 589884.5186 789767.9011 732881.9206 735171.3021 757827.0665 852227.5221 854124.0386 801979.4926 791171.5447 857821.2547 786214.211 748198.9966 723820.6796 1060684.112 987620.7918 919538.6324 1040416.948 617078.5552 553762.1611 537202.4886 512520.8815 747565.8021 652907.8324 635002.5214 665087.9082 966637.4417 940846.8822 858351.4123 1007338.381 911825.6806 810616.0252 709271.1458 737909.3799 CMP 42358.06712 35922.18114 32735.98707 35864.96577 41797.9416 33361.24116 35013.16992 34872.34067 64954.95551 62214.47703 56420.99937 68331.21906 48075.18551 47921.01458 46066.74942 40822.32798 131251.0523 120069.0943 109397.7832 153141.2147 43482.49988 32001.09559 38506.55582 32443.25857 38872.90254 33276.23378 32972.03744 33655.70884 117431.7185 116095.5241 98550.2144 117049.9397 47952.64966 52113.3068 47174.74487 41415.2876 UMP 132962.8464 141372.0296 119090.7929 110271.0229 135805.7878 154305.6172 139921.8037 153109.7274 507768.5965 473451.3943 449939.3198 473641.5363 244378.8067 229963.1994 239676.0878 217700.3455 2016351.644 1766615.39 1793349.64 2130248.339 134006.8638 134904.9798 136189.2004 111791.8135 115435.0765 118312.6182 99819.58333 116518.9154 1466250.546 1334538.979 1304159.242 1570437.254 220990.4661 202947.9972 196287.1101 201942.7327 Ajmaline 0 0 193792.0269 0 475486.2031 474516.6473 327673.517 430355.0477 406740.3567 394983.091 472780.8687 398545.2786 453520.1878 597486.0169 583659.4544 424020.5423 237487.8109 192874.9432 165472.6674 183148.4168 549372.0402 649006.7723 422293.555 484470.7879 0 231611.7798 390264.5918 163288.6 60646.02684 365913.7841 328891.4199 351026.7587 228080.7438 414264.9693 252159.9572 397980.4086 Margaroylglycine 249402.8092 327238.5347 168062.1587 212662.4078 298341.4297 308139.8104 348421.6378 307220.9528 341794.7921 315791.551 384549.6798 294378.7486 486932.3118 469036.9829 429135.5688 502368.9991 192944.2354 328041.1976 328642.0701 232622.4754 188614.8385 181818.0447 180691.206 144438.5903 223703.2626 292545.8877 304396.445 352620.3316 215692.4136 206720.9594 211758.904 138165.7819 51081.92885 128505.9911 128806.5657 118624.0239 Docosahexaenoicacid 421770.2191 505614.1118 473057.746 429476.179 328554.1372 389441.8944 480677.4787 383092.8186 630694.67 617791.1176 765744.4021 646185.8803 612266.8868 544709.1294 598466.6193 523460.4711 1061701.629 955428.5027 1069787.019 924025.1012 494117.4773 439649.6917 394654.8871 451724.374 495906.1913 630056.206 531373.236 589891.2259 762645.0195 709163.1635 736497.0961 765952.1407 554827.3198 496107.2141 613047.2953 560861.3511 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 547562.9204 664561.9021 577447.377 550606.9761 430752.1306 422307.7831 459907.8814 501891.6872 629018.2192 728185.6429 703670.1708 620570.7243 618684.3228 568111.7085 580410.8491 561836.9464 1120501.984 1206868.094 1265133.979 1133746.226 450380.5215 493512.7868 452477.295 484960.5765 672836.2661 626946.8529 756880.9788 652928.0001 870337.1769 724982.1371 760102.2683 750070.2577 549685.1288 616757.9987 615908.0872 586748.1968 dAMP 0 0 0 0 0 0 0 0 35007.80312 70318.6779 36570.37567 48170.88812 0 0 0 0 124794.8232 124242.387 98979.05548 98531.59519 0 0 0 0 0 0 0 0 108753.5659 86236.79597 76039.97572 90696.03704 0 0 0 23306.70837 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 414326.7753 507752.9461 420562.3565 422177.0591 422002.3431 340905.691 347161.1115 434021.9107 500936.359 524739.8904 610581.0317 546233.178 503920.0968 533094.2315 460466.8442 420543.759 838458.6099 1015292.337 1044002.718 949724.5379 292163.7502 367213.8568 414520.0892 393797.3108 483551.6508 482539.7258 512752.2815 490111.077 652115.8799 664012.3422 664050.9879 615952.2318 504734.7123 404318.2916 381279.2139 404645.1847 sn-glycero-3-Phospho-1-inositol 18709246.18 17839631.39 16752701.94 16141053.86 17863324.84 15531779.9 14810845.07 15686919.18 18077892.46 15399656.62 14261411.83 15369666.26 17561969.92 16581032.56 15692336.31 13086552.84 21463634.35 18348803.18 16905900.36 19195025.18 19672897.51 16812685.71 16439168.12 14492091.55 18715830.69 18134125.79 17126610.53 17213849.74 20628247.37 18764288.71 17477177.89 20921661.3 18510795.15 16118021.15 14692815.7 14789649.03 Dihydroneopterin phosphate 60610.73964 30626.3419 0 17594.4036 58350.32581 0 0 0 86279.06933 66913.22513 20136.6498 23676.56461 0 0 0 0 98065.96406 54927.07761 21969.00424 43167.02329 0 0 0 0 0 25198.9334 0 0 151265.0103 89974.47922 40691.12895 49656.6312 79059.34966 89932.59718 56362.09602 21409.42791 Glu-Ser-Thr 325260.362 310380.9213 234266.5207 299194.8075 309183.1249 276688.8459 252201.401 265686.7773 359817.7912 317136.276 281626.3444 304935.1353 257825.2242 260595.3198 241939.35 215739.8222 471143.6794 417259.508 353330.7826 463127.8239 299841.371 273843.2216 249460.8686 235980.0832 339820.2374 294178.8195 260881.4843 255729.914 461155.7897 476786.052 407073.4533 460793.369 316896.4346 296252.0478 297222.4564 265297.4019 5beta-Pregnane-3alpha,17alpha,20alpha-triol 185300.8212 263565.0214 158814.3873 228875.9159 133802.9348 168955.9175 241394.1972 155339.6653 150751.5251 209133.8833 214107.3747 221014.3765 269524.906 365106.5599 335856.5759 400456.5072 60052.02579 235100.4227 183149.5975 139613.937 258828.2705 195863.6644 217222.5583 296294.2187 247903.118 323257.8371 237790.0523 247905.7836 284607.4659 127443.1097 118072.6458 92593.68972 71496.53465 115072.0505 125738.4911 124557.7378 [FA (22:1)] 13Z-docosenoic acid 120660.0096 145602.0128 81279.47126 101523.0858 151840.9074 123904.2211 132453.8137 109229.3969 139551.9563 150248.2213 112940.2072 119812.6869 137410.4604 172500.8709 184361.6102 126560.8015 129587.3092 222801.1085 105691.0753 116678.2678 185448.6725 167714.0447 148736.799 131685.695 114661.7581 118556.2598 170756.302 73013.15959 143934.7836 118436.0381 158655.826 123998.2475 210005.3534 157816.058 177485.6469 142928.2489 Docosanoic acid 140581.1608 139215.1255 170964.707 120307.633 201980.7801 175929.6602 211634.2911 187710.1538 193813.4865 148400.4879 174251.2699 201873.1197 218106.5272 180300.5808 174227.4203 146587.339 168826.7336 208382.6442 217508.9816 156785.4716 212182.5677 201319.1468 255431.0166 263949.0563 232923.9538 197624.1353 221780.2196 191153.6365 183919.8107 181155.277 204613.6739 153599.2629 146145.4001 150714.2173 166426.2303 145011.1527 Sucrose 106903.4624 91356.01592 74062.74945 89384.53024 82157.28497 81365.4451 75103.25951 72864.86199 77073.53695 89559.93106 69586.25855 101417.9556 87222.87073 66586.48912 70548.40266 70603.24212 109202.6515 92092.90721 91609.44956 104483.0354 93241.50769 79982.6061 87198.67866 121206.9262 92023.13455 84908.95212 96565.15733 76896.49971 110108.4894 120022.1927 111268.4456 119016.3441 109856.2967 103198.5131 85275.9011 86241.78867 1-O-Octadec-9-enyl glycerol 168899.4332 183236.5718 140877.8222 156521.0621 202472.6742 182607.0067 202161.4538 212077.7644 220265.6871 186241.0813 223746.8736 219643.8307 200763.0699 230323.8863 209995.56 189623.5353 213122.1272 210032.6372 224485.0457 212102.2599 146718.3846 180688.4211 155435.8375 166429.8785 182895.3148 179675.876 160015.6287 234454.2155 234635.4799 221100.4921 216061.3321 229651.547 194553.8658 200380.5227 192613.0782 191122.3629 1-O-Octadecyl-sn-glycerol 204542.3386 232074.6798 195190.4511 234001.97 254514.2107 282451.2951 256729.6164 265473.9898 258161.3404 228938.4192 266472.2049 274836.1985 291584.8446 265604.1077 307754.8801 270879.1194 247449.108 287505.2449 290945.085 262682.6133 224517.4142 215729.8473 213837.3488 203110.7689 238544.0199 274414.5284 216898.1606 283038.7437 261437.2927 283364.7967 249615.0274 305740.9581 264152.6743 265056.4704 256481.7564 260705.9976 dGMP 227892.6548 216975.1683 243523.5413 241387.8516 230662.9291 236086.2181 245475.5519 252120.348 368179.5936 327327.7109 393618.0554 371921.5026 262560.0708 262016.931 245109.8445 248478.7589 555796.9496 589820.1846 527541.8163 551217.0342 215846.3722 227123.9923 232405.5095 204050.1154 182871.7784 189518.1754 185493.0574 195707.8633 526977.1609 497328.0122 528277.2448 658197.5952 306637.2689 304969.0652 272972.6782 309354.0855 AMP 800130.4098 835912.5834 888781.4204 901458.6829 1081018.707 1165807.871 1202216.876 1148607.597 4010387.215 4239664.914 5098219.347 5128689.545 1662531.169 2087071.148 2187701.29 2607483.036 12347125.1 13661959.4 15369265.78 16833299.08 895523.2145 1063046.271 1123538.596 1097360.712 688156.2936 727633.7126 832246.7267 831636.7764 9146877.15 10239453.23 11320295.56 12462536.74 1332136.727 1434498.445 1517262.512 1849020.311 IMP 87402.00074 74361.42512 73512.56369 77663.48058 45578.52975 48900.08813 44624.00244 54948.63987 102916.5671 95436.15358 93238.39354 103651.5667 64784.62871 63007.81519 55394.6774 45850.83297 161679.3972 132417.5863 125534.962 168061.2968 57430.48209 46781.08762 47757.69696 59968.57401 67030.06338 57449.20839 63926.43981 66718.92862 102992.3057 102974.0323 112147.0594 132520.624 69551.36716 52422.11497 46863.20306 48288.12025 nonulose 9-phosphate 1600104.279 1481504.245 1446693.891 1397009.517 1505193.201 1329621.539 1329296.364 1362030.908 1502673.894 1391186.78 1434620.894 1362142.313 1442432.995 1387146.106 1251654.839 1224640.127 1922670.715 1741922.675 1663910.612 1922608.031 1607386.826 1513141.486 1472501.248 1325284.55 1631215.655 1617391.945 1521416.549 1596113.089 1965277.496 1822983.128 1802550.102 2059442.479 1483749.414 1408734.543 1366735.525 1314797.417 N-(11Z,14Z-eicosadienoyl)-ethanolamine 53814.11684 60661.68609 42349.3776 76196.57171 28119.39824 0 42627.05313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32634.64053 0 104429.7069 89798.68406 90272.98063 113182.7897 N-(11Z-eicosaenoyl)-ethanolamine 585062.1532 502674.863 481659.2206 496496.2466 0 0 196732.8819 0 0 0 0 0 0 171642.6902 0 0 0 0 0 105385.9821 0 0 0 0 0 0 0 0 0 0 134154.6731 0 798775.7781 675840.4583 554590.3873 670255.6241 Trypanothione disulfide 13894284.13 14439239.71 14235858.34 13456959.33 13568909.16 12462143.23 14364931.62 13434310.26 10314758.77 12015753.55 11211538.13 10625964.9 7867218.292 9204354.956 9511928.517 9330051.941 17178445.9 14770980.34 15506465.05 16670419.53 11378778.52 11585294.95 11926037.44 11179542.72 14181204.51 14919695.96 15721149.82 16174828.18 16602764.92 17235728.25 17422072.5 16486053.47 12906380.57 13330173.13 12405525.43 13110128.01 GMP 132291.9983 129988.7143 124903.7931 130189.9738 185135.9563 182666.1011 178961.5709 180074.5272 316868.6542 302059.5494 277651.5201 295402.3643 200507.7457 182896.3597 174687.6524 159957.2518 1087219.169 993213.1509 948647.1912 1064809.217 205578.2453 178413.5571 176780.6911 165171.9833 124754.7156 122921.7408 129161.5255 115688.2263 833589.6529 758705.9298 768507.2819 832658.301 249280.5984 217464.3747 199273.3437 184285.9239 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 399097.3719 346685.5459 395873.0925 430253.9157 536733.9251 347968.1909 380445.0288 383131.1943 497308.8367 454213.4179 355936.4244 462771.0509 548860.0865 645207.1106 499814.8286 475866.854 438831.9659 322916.2152 315063.671 359979.7607 641020.184 536251.7433 568793.1048 588432.2063 457190.2772 414766.359 411443.3687 435708.6707 454963.0698 376959.855 348836.9401 547278.1768 394162.2034 411024.2312 351262.7467 342809.5889 Tetracosanoic acid 159452.7228 166421.9699 151900.4015 191914.1811 275622.4926 182105.5395 227296.4196 234221.8761 218327.4571 201357.255 214283.828 218714.9825 192509.7361 201346.522 177157.2151 197875.7335 160742.3986 193676.6005 178441.8591 118467.3595 257486.5281 245501.3314 223729.4808 245951.379 181420.0211 200864.9077 223143.3714 189322.3009 157011.0797 197357.5576 195183.8136 190718.4817 167070.1184 179420.0542 190019.0006 188397.8988 [SP] Sphinganine-1-phosphate 106292.5609 99443.50579 78870.45716 55755.20256 72653.21099 63063.47751 103257.9676 68733.98373 47495.30261 37413.4348 37851.14792 57327.18832 0 0 0 0 68139.8547 81868.49548 93485.58915 62863.40709 64642.95638 75211.48721 83617.98646 74870.66007 107016.0114 94742.16907 80629.71476 45770.11656 56892.79137 97350.76936 50532.78456 123731.0608 68231.02559 42546.11397 34456.62228 53781.53146 Ibuprofenacylglucuronide 74564.45206 82454.73657 60374.99923 64443.92613 78352.20092 65439.93986 58849.85303 47914.30858 100805.0884 86507.22423 65886.44576 71555.83253 100484.8625 88087.28978 96439.26707 55514.28251 64583.06335 66860.16112 62718.63253 79266.11172 90920.14388 124007.032 112460.393 77853.4374 83912.1505 67417.46453 61102.41809 67495.1196 68498.58937 80318.31097 40160.67988 62912.66994 67808.00907 67463.47843 70156.03313 53872.37249 Succinyladenosine 0 0 0 12242.96592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 (+)-Adlumine 115640.2881 95913.80876 80720.02973 28678.86091 58384.35806 39088.12023 10589.7401 0 94035.0114 69953.8035 37128.32212 43283.0005 49780.23831 24499.34935 0 0 93037.47556 55539.31111 47122.6885 57960.15993 85427.68035 81004.83407 44818.35297 38784.70425 60419.91241 50440.9928 0 0 109610.6017 91111.83866 67227.28611 69259.41277 147133.744 134853.5415 102105.2122 88874.29777 S-Adenosyl-L-homocysteine 386129.0568 348549.9802 329848.3982 392457.2527 348124.7175 420242.8337 383535.5173 434790.8024 374516.2609 362976.8363 349966.8874 371564.9711 249843.4851 300055.8079 281301.5033 276866.5687 631699.5666 573788.9103 614198.7727 701944.3797 314207.6015 309806.0364 345407.3008 295895.8349 359839.602 376960.4008 393871.359 367038.539 536956.4962 567115.7457 571907.5859 524111.2578 364082.7346 396934.0479 329461.1292 430487.8394 N-palmitoyl methionine 768935.0096 774469.2413 649698.2171 727564.9697 793389.5184 681732.8974 750399.2852 826276.8961 678192.2779 761891.854 739634.6288 648720.0069 736558.4033 789084.4657 707291.4354 903077.0617 510976.9614 742477.5463 606405.0093 520375.1926 810186.4181 768319.4822 763623.884 864423.3563 752102.212 857008.4056 852939.9138 834184.3573 565204.6406 614162.0519 635970.8904 464593.4378 521418.7435 599370.3662 598074.1381 574554.9003 Bis(2-ethylhexyl)phthalate 30918438.79 32630858.94 29335600.62 30132278.11 27941534.32 29645285.22 27507066.94 28220215.97 27113396.18 27374188.22 26903690.6 27587361.03 22769289.33 26415417.66 25029680.33 23997176.85 44127144.8 36317329.95 35764733.49 44179838.39 28476254.98 28391838.03 29773789.98 27958635.29 28469123.31 32662845.81 30198454.75 30676173.08 35769597.29 34037976.13 31863350.65 41841340.19 33384479.48 30483574.57 26620712.99 28859309.22 Ala-Met-Asp-Gly 75281.99793 78653.90852 61268.8045 60100.6694 72014.80983 60126.74571 42533.60508 20362.68862 101046.874 94099.41239 66291.64409 85361.21951 52509.61833 67941.82258 58051.82061 0 116497.246 90523.73968 74530.86507 102931.3684 79864.94985 77117.27052 32497.25185 51157.88074 66121.94584 72839.43693 25075.0467 22690.37093 133097.7491 119557.9434 94035.46476 129043.9865 113648.4035 142623.1621 126543.7798 101120.1547 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 0 53799.53005 16079.5461 0 23847.65332 41507.07583 25395.12669 36892.01858 108991.0119 103241.3153 83306.65905 110467.6404 87563.58435 86583.55848 72176.77337 60493.83119 36763.77937 37805.61927 40397.05016 22602.31677 90728.15007 82888.05308 77919.48903 81620.07746 78683.05022 75007.15864 63458.89393 55569.31807 53423.47568 48848.16327 53025.66487 61741.52124 53675.39367 38525.94996 50121.72052 45460.4131 Phe-Asp-Asp 41066.51266 35501.13934 33010.78275 37574.85472 42798.98753 52290.90212 51284.78936 47626.64463 62985.17602 60414.71601 59632.37815 61661.7744 42960.89149 39488.40041 44997.59739 17313.89431 93198.75019 83594.73154 77380.14691 104587.5097 21115.99758 21898.51105 21262.47973 19148.93704 34590.60173 49660.176 40861.50861 40457.87924 50313.28308 77413.8574 68259.3465 91961.22586 40444.64607 45447.59557 36095.79326 37619.37537 S-Adenosyl-L-methionine 4863039.66 5265377.305 4229098.698 4093239.433 5026005.908 3602290.781 3290489.488 3169465.548 5116898.672 5040283.927 3876615.692 4356117.202 3727765.035 3703967.903 3332186.152 2881893.321 7350380.025 5806724.579 5771494.866 6216576.289 4717563.993 4178932.832 3959178.312 3331279.393 5309396.888 4971458.815 3629988.072 3788198.02 6410859.644 5860214.535 5215468.548 5856661.367 5362508.616 4833232.854 4705968.103 4199862.946 Tris(butoxyethyl)phosphate 0 0 0 0 2246368.314 2857350.821 2182785.651 1994180.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 nocardicin F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 dTDP 50890.09806 50264.79391 61483.76429 56064.92454 59797.90783 51194.6247 55026.08306 53145.70749 98809.38224 86551.83643 114133.9077 113403.3158 69310.12525 66580.94927 74715.66049 66356.95084 193094.5398 187927.8062 193259.5637 210023.3798 60372.59862 60634.95429 67097.25358 59091.27929 39186.73102 58738.35159 40873.82933 48879.34786 171139.8087 163763.0174 168912.7177 216679.3225 88884.28132 78509.4304 72124.29308 91036.16705 CDP 84597.15475 69706.90511 71040.42488 77926.90506 84279.52165 81946.93229 78900.99985 73114.30435 92129.60167 104308.1548 87118.08663 77263.16945 85154.97648 76702.7845 71262.55698 61110.68263 109507.574 87059.22135 87181.90661 91555.70119 110164.3787 100503.5102 103982.1805 86287.61334 67043.79943 61718.43378 60130.93688 53846.37657 132572.0459 121227.5314 112734.7729 123711.3446 104384.0892 88887.05154 86431.38669 81586.36834 UDP 1108461.778 1019112.849 930458.0533 878688.4716 1231352.095 1077698.906 1054691.209 1084975.673 1769988.182 1784427.093 1589246.904 1547561.07 1259439.77 1260090.287 1145049.861 1115833.108 2632902.406 2238785.034 2217100.816 2409604.861 1342559.771 1294820.492 1117041.231 1058921.26 930407.4534 887836.4993 828832.2039 836712.7935 2963834.129 2510488.896 2468585.596 2770483.6 1688703.812 1513682.919 1365531.227 1350295.979 Glu-Glu-Lys 205092.6328 197883.3358 142930.486 226635.8994 217406.6272 162828.6291 290273.0378 159457.9309 188939.8568 166961.1865 118912.7023 269922.5605 358131.9252 250050.2901 460018.257 315146.8825 278328.4475 142395.4818 203911.5599 193787.9221 252437.2848 216651.3576 223220.7247 247661.5846 354793.5136 319186.2107 295745.5977 358386.0653 225055.6515 251128.3301 261798.3102 168389.9825 183012.3668 293658.5354 183107.8755 321336.8723 Glu-Glu-Glu 553936.364 463518.6263 420174.2806 390435.1149 496192.4799 421771.8702 411798.7245 412800.753 314349.8107 313742.6393 290154.7081 243481.3626 199816.6985 254824.7898 204889.1993 155594.8 578969.5696 386934.6711 448699.2045 520641.2474 386774.1498 372340.9525 366124.4882 282555.4505 525659.5488 568152.8067 537434.831 485969.1876 528340.2964 494654.5086 514720.8323 540822.0336 463396.6608 441495.8874 377779.8595 350668.2999 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 290607.7528 268299.2073 274852.7368 229088.5322 192378.0638 184119.5202 170052.7667 140721.7892 205245.5902 167624.3989 147390.8309 178566.238 135888.9689 139722.7874 113707.2083 133004.6568 245723.7525 220113.6472 178156.07 218556.3653 263335.0764 193086.6818 179326.5899 173230.0416 274623.503 272514.5074 233844.3068 214288.5376 237619.1507 197885.1818 197632.5841 227675.501 315061.2573 257598.1908 223797.4056 243760.8945 dADP 43054.03883 28424.52398 49311.20004 82655.27123 45742.49934 42181.82123 33792.25512 101421.0722 82243.83498 87751.5128 59261.49705 75642.04635 45273.41212 51146.99799 56275.95724 73161.61832 111627.4044 110798.5865 133281.0725 115970.9561 49256.56873 59776.75443 42404.1809 48679.23474 33601.21192 26911.68576 50651.56994 24929.32267 95448.26753 97947.08704 132732.3824 140347.0896 41335.02417 99628.96981 52657.02902 53014.91568 Chitobiose 58973.71027 41985.80064 34807.34532 38129.59984 47684.85178 32141.27848 16764.76575 13234.93834 101250.8815 74878.57004 60886.73487 67097.1824 63117.59286 64146.75353 43587.27239 25214.34534 70215.13558 59370.70504 42088.71101 48993.31154 74053.91459 51149.06639 47954.04931 31071.55232 54667.30003 53005.41865 22867.41408 20048.08738 88283.125 83662.3274 64099.29952 67037.65381 68940.26458 60837.83097 57729.99797 35241.63689 Asp-Cys-Cys-Ser 58097.37864 59702.32939 59246.01127 67657.49187 60370.79142 69281.88745 91323.66601 67749.08507 63336.87486 52388.71491 57911.18323 60738.1101 67508.74116 98707.67154 86122.62109 76049.35754 45207.36184 46787.89701 39719.96096 60031.20033 87933.76137 111070.0106 111562.6692 84802.00547 65715.68211 62908.30921 69980.81879 74695.75296 50923.5626 47792.27444 43727.24413 64769.42565 68398.0215 72613.74497 60912.16636 81208.9678 dGDP 1506116.439 1272050.942 1306029.128 1199559.391 1502815.832 1253503.542 1267377.83 1296432.356 921061.073 752575.64 738848.0866 748470.0416 846669.7248 863824.0321 732619.4433 742651.2322 900650.0986 760151.7147 742826.1647 811399.7451 1314095.773 1102712.762 1059320.598 990921.3108 1542719.459 1501387.183 1286145.513 1280197.433 1004870.83 897583.1871 840832.4754 952495.9343 1364273.938 1283890.229 1146813.142 1167039.108 ADP 3490916.623 3440643.985 3453966.437 3322786.454 3695970.055 3593478.33 3606562.014 3566753.78 6036946.143 5863425.361 6166604.072 5987205.942 3866884.962 4056815.919 3995223.329 4146222.699 8554984.384 7624811.111 7658128.328 8550174.611 3649625.286 3535853.053 3798038.372 3499559.65 2702912.144 2737791.106 2828130.201 2739675.594 9253256.095 8777929.984 8578504.362 9952443.292 5260391.321 5138851.627 4849374.748 5107612.188 CMP-2-aminoethylphosphonate 56605.95648 51329.02938 47481.60216 54016.02527 58821.33951 64718.4006 60527.12431 62732.13718 46361.65387 59028.99583 53236.96144 49722.11509 42232.98411 33357.99815 42757.02747 46354.78085 78511.89889 86555.59198 66471.6963 83264.23906 35179.35339 43945.05085 46418.55054 35046.04927 51711.37904 46992.78215 48729.28967 65611.76167 70018.16519 61469.21436 83104.80814 73146.76497 97926.86367 64078.47408 57348.22277 60966.87212 Asn-Val-Asn-Ser 81902.39711 80097.73575 54792.6224 72166.8655 113071.6351 78732.54219 63674.72974 54962.06994 108705.3083 119476.14 83852.70375 81563.49302 105200.8252 112454.8659 92917.46528 58231.46363 90984.7107 64840.10845 56201.49417 75831.10609 108258.9846 112743.6642 105977.6314 90781.3384 86750.13983 71480.07732 68196.0976 70967.862 98500.72605 83807.09908 64131.60614 60677.34022 87960.78218 74889.35622 66070.42063 51217.52443 Ala-Leu-Met-Val 58709.33092 74609.26288 58795.98637 55005.06961 58397.53184 65639.7522 58593.95758 64097.28702 59486.95846 67996.43495 49620.59927 49859.01115 43190.59989 53885.17867 47146.71459 49638.8468 193296.5735 192614.3663 189378.8651 207825.4462 57717.94911 60038.57856 59897.28582 60167.2797 58627.99459 60913.07621 65344.60912 68923.16269 79138.71209 85869.7872 77627.51056 94696.68698 81184.1278 73465.69661 76344.14026 71017.8079 PA(18:2(9Z,12Z)/0:0) 491514.3007 454209.4471 398449.3963 404391.8584 445666.3083 390856.4381 346476.4668 389874.5418 412225.0557 365707.4412 360411.741 344175.3915 336227.1865 296349.8929 299335.303 277828.2215 994158.6663 850563.3009 844829.2665 857740.4533 449285.7241 397513.3542 415741.531 363874.4575 471249.5244 426593.6316 439513.5928 405169.4079 505713.5397 425488.1038 376976.4588 439030.7789 662920.7558 492821.7201 484798.7643 489628.8335 PA(18:1(9Z)/0:0) 220145.9004 202255.346 175501.1691 165453.5907 156473.1728 161744.2072 123456.7613 123639.0744 131730.7948 96590.41245 105339.6838 147516.245 97589.26959 94801.38934 83536.8675 86757.829 194239.2461 167653.4844 183645.2557 191834.5653 167010.7988 150015.6693 143467.4026 142784.6516 174783.7529 172152.7937 169892.714 166301.7334 150356.5622 143121.2843 125696.1737 172932.8198 241810.2127 172576.7441 177685.3484 167853.9229 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 319587.6097 311686.4844 269574.0367 279815.2075 505845.9884 488214.7104 500901.7434 450402.0453 523313.3305 442818.1342 426371.732 446757.8445 475736.933 427224.9306 429260.5843 394420.8714 523907.3487 482110.9151 470461.0658 464449.6473 304927.4199 310086.3728 270436.8339 254772.9128 294278.6866 321673.9257 284257.297 306007.8438 621602.6363 536517.9116 491457.7262 529073.1522 640847.041 518739.4184 454783.9686 497372.1612 PE(16:2) 51940.80831 71270.59976 49974.25128 45073.35807 64876.24826 57019.12375 59556.46165 55369.86963 53763.80612 56188.34964 54577.18775 51636.36097 65665.27758 54561.43663 30680.22154 29741.17082 75310.16636 56213.54459 52718.45799 75287.08024 41595.10437 50358.35944 52730.30894 45555.34531 45750.37152 45004.94196 26800.21075 42893.71265 101937.8198 73449.03165 49223.46842 65869.49182 79547.51932 80847.03378 65904.94193 70255.58686 GDP 1796013.913 1585554.231 1522286.37 1447507.273 1933247.811 1722287.064 1757586.929 1745351.17 2144705.621 2059067.015 1893784.335 1717049.142 1764284.192 1871044.651 1622787.007 1499743.037 2862149.229 2371216.875 2347068.296 2515870.606 2021300.229 1739491.371 1764071.636 1480253 1713134.79 1631985.031 1544622.475 1531879.009 3154685.111 2716316.515 2485268.582 2699848.477 2166372.08 2140362.393 1890512.167 1769793.685 CDP-ethanolamine 774871.5017 708578.7997 614424.9808 623921.833 918161.9179 733130.6364 730461.9863 719098.1352 587324.7061 498442.441 481531.8646 492873.0228 498324.0751 498306.33 496379.637 450407.0704 864189.9046 717678.9656 664178.5624 777633.81 933137.5734 880136.9146 830533.71 745734.528 771375.0352 724327.6052 699049.366 670094.1475 892405.2198 839330.1533 792246.3883 897743.0511 893750.1066 803569.4645 725300.6064 689556.8236 Ala-Asp-Asp-Gln 19269.9971 20874.09879 0 0 0 0 0 0 52656.61236 38375.74531 0 0 0 0 0 0 55206.77564 20108.99333 0 0 21313.26279 0 0 0 18191.03136 0 0 0 53367.50666 62376.89299 0 23761.3421 21951.00002 24650.93129 22363.5801 0 Chenodeoxyglycocholate 228844.547 241192.6998 194875.9249 182441.9397 189865.1954 138853.3363 153048.1061 152729.3113 211794.2669 191718.703 181631.4564 177158.1578 257207.7195 254288.6325 204953.2559 209409.8328 187106.7925 177782.9987 166853.5118 184709.5574 222492.8107 189453.2818 197722.8864 144092.4025 190430.6187 190317.3786 161878.161 175483.2553 269376.882 228285.2055 204897.828 245464.4999 278577.4686 249392.6116 210720.5468 240157.0547 Formylmethionyl-leucyl-phenylalanine methyl ester 30092.20057 28256.73811 0 0 26490.7939 0 0 0 0 0 0 33298.56234 0 0 0 0 116646.8411 84486.86945 73551.37123 98274.21088 0 0 0 0 0 0 0 0 84111.14837 32277.58412 66669.56479 74078.43522 37341.65905 34064.45773 0 30386.89464 PC(14:1) 76463.09152 102069.1407 70626.48244 63920.13303 129494.8907 107602.3404 105232.3335 120853.9646 93606.69985 96909.49444 92247.66018 89266.05722 93049.89231 71129.72891 94361.65422 84652.08219 109809.4967 107590.1655 131349.6689 80998.16887 77284.23775 60735.39803 65527.36474 69054.45402 77489.17759 84841.11716 58476.37165 70004.49754 129743.526 104212.7348 88128.1744 142333.0192 127989.8081 98402.45023 82359.68297 99130.265 FMN 70280.44522 70536.63611 66130.60326 66535.56236 75320.32967 76430.44726 73548.65827 71345.37739 72707.92735 66591.71328 57898.70225 67489.46776 56038.43727 58443.86989 56523.67931 52349.30701 90380.7549 82825.7776 86066.37685 89216.04232 67465.326 64167.89313 62706.0698 61871.74154 72592.45219 80055.70622 70506.87185 79235.34566 89638.11108 93884.66658 76809.70324 98784.35284 77126.12778 82073.24942 69594.89432 75481.91058 Vindoline 175399.4472 165492.6879 172547.4757 162524.6456 176807.7589 182778.3113 160237.1061 169075.5874 138007.5108 133573.023 118280.2962 134912.6568 208139.7512 176336.4936 123392.6867 155681.2433 358648.7139 305547.4074 299383.4218 269165.6348 178664.9525 162465.18 147152.4446 142947.387 187604.866 206964.748 163142.2736 237242.429 173386.0554 157526.7549 147008.2914 163059.9262 218171.6549 203099.2858 195985.6536 199148.3666 Ile-Ile-Ile-Val 627710.623 693831.9769 605688.7913 635059.4061 580911.8593 675982.759 506879.6019 466079.4849 707449.4245 546046.8837 748419.257 726249.6885 845211.7287 726226.1112 775011.5873 632859.4683 598130.2586 475478.3485 415288.3943 622492.0681 761093.775 861826.6336 906051.215 710150.6763 619306.9418 628812.1345 674549.1035 651853.4982 713909.2842 547017.9291 510689.2459 469460.9291 672345.8931 646188.5925 471489.3602 389725.8293 [PA(20:4(5Z,8Z,11Z,14Z)/0:0)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 166126.1033 172711.7336 151369.9945 171537.6849 143242.0767 116204.8763 128552.0158 0 123248.2695 0 110767.5331 75330.91518 0 0 0 0 203469.2989 162216.6702 174946.013 166532.4502 154380.9928 130074.559 134630.109 115250.8401 183061.881 170877.9583 127141.088 136788.276 122511.7302 98826.5197 110588.627 113200.6697 178108.9045 132337.611 137043.1799 136685.6365 Phe-Val-Pro-Pro 486655.4278 533244.7419 574997.6362 436863.4806 437570.1449 497322.1309 586472.4234 458985.1915 325496.1518 419223.5199 458266.2684 355380.4408 1408095.163 1392829.502 1607150.931 1456889.022 123134.0101 387178.9048 345620.7746 314336.8465 398028.1456 758258.6047 751317.369 517781.9469 455663.6158 641323.5516 577977.2723 628658.1871 246037.4372 260237.5005 469128.15 161758.2536 113967.4649 372205.5346 463616.01 226348.6821 Asn-Val-Asn-Asn 79362.70361 30243.12296 0 0 43002.62117 0 0 0 76818.69568 41758.28799 0 16582.8466 57820.95781 24397.82217 0 0 92464.16317 0 0 34989.45416 65778.64795 24184.75279 0 0 44895.33963 0 0 0 92672.73111 27908.89701 18415.3948 39744.67785 133639.2646 78225.37476 20587.14943 20072.67569 N6-(1,2-Dicarboxyethyl)-AMP 296811.5832 271675.1646 329467.6119 246259.8995 384583.7268 342951.4813 330025.927 331084.6451 169534.0163 201624.109 180748.039 165798.0575 156807.6058 183441.3608 165933.9295 140217.8035 391039.9341 364867.5366 333372.9838 395806.3328 249646.7825 244456.6783 241982.3791 180373.8213 275821.78 253601.4215 264529.5166 256586.8485 410272.8269 400953.2903 371330.6341 392353.9208 362060.3371 373301.8898 380508.727 323088.7578 LysoPE(18:1) 722114.7792 716602.4748 655096.0599 698615.7442 985191.4929 898047.4912 904279.7439 864485.6037 1017875.547 882493.3931 834210.9353 985846.2375 1004285.667 902237.2526 859500.718 820240.1348 1116879.703 1016467.124 910806.7138 891071.1942 789909.5494 712799.3068 715485.2184 764220.1149 763474.3166 709379.7871 668411.1483 731629.5034 1242970.23 1066564.975 943840.0906 1105245.658 1134421.333 946523.0782 855461.4577 887273.1717 Cholesterolsulfate 1493891.127 1487819.424 1563576.939 1541279.29 1138409.06 1298276.942 1127067.583 1244691.293 1435497.052 1264523.259 1340756.345 1457828.237 968750.7363 964432.7902 932950.7018 953826.3595 1194202.416 1578830.233 1568883.617 961975.468 1424799.015 1371844.557 1194121.771 1229657.81 1684533.074 1506279.434 1539215.684 1476280.746 1378340.402 1307586.995 1335973.415 963608.601 1054195.492 1300415.721 1277565.732 1322776.04 dCTP 99807.21556 75037.38863 78280.41348 74588.02771 82421.21424 55293.02983 75141.08018 70269.14273 45062.07863 40376.3931 32792.58043 33031.34024 38995.87165 45238.3778 41305.44334 41134.98734 33606.31729 25882.71312 31634.01947 38662.06879 66171.04224 57475.76546 58926.78223 51000.08965 91309.5941 82583.93252 77224.95844 71180.40707 44667.40966 35710.37023 30910.21225 34707.65709 69962.0707 73895.23428 60846.43692 60013.36997 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 254807.8013 221692.9119 222471.369 211838.4641 200290.0577 118394.469 160928.7516 138114.791 151239.1008 137504.8663 132849.928 140765.1352 69721.00016 91617.8447 72829.87795 68226.4796 252255.1281 239744.7669 200721.8706 212559.6804 197572.222 182236.932 179218.1157 164391.4992 203323.2623 199641.0957 156555.58 190282.5953 129550.5575 130582.8579 180563.4396 185677.0987 175314.7192 212982.7809 176855.5134 209053.8496 [PE(O-18:2)] 1-octadecyl-sn-glycero-3-phosphoethanolamine 193307.2528 154483.4696 140484.3247 156775.7784 202393.4998 155311.0109 156799.9891 165599.628 184087.2551 171603.6591 160101.6272 180098.8217 192984.5895 206621.6038 165160.6041 176229.4811 212994.5539 172346.8351 177856.2967 198314.638 155844.6183 149760.3057 150445.1953 157556.2147 173423.2828 139261.7008 143581.3097 159803.1915 219527.9002 215371.3703 196692.657 224285.6756 214415.0242 197058.2893 177724.6154 181859.2436 2-(alpha-Hydroxyethyl)thiamine diphosphate 189142.6612 187071.286 193634.5809 176349.381 180667.6166 188403.4668 204898.6922 210644.7686 201374.2283 266438.4437 240013.0225 259645.2325 163012.641 195055.8576 193160.0389 200572.9299 306202.7919 299710.5178 288844.5158 405658.5009 206679.6762 163703.0079 225635.0733 167262.2949 187875.745 174221.2208 194331.7203 199679.7639 296909.6845 316840.8041 308612.0553 354336.5988 212385.5814 205188.0722 196319.2018 239049.3346 10-Formyldihydrofolate 258663.333 240851.8351 271147.2165 272270.5877 243176.1715 226802.7644 179142.2245 198534.0508 226541.5016 253093.8863 290470.0186 282988.8823 244597.2784 269588.8502 220540.3621 262540.247 301588.5038 282161.7988 339334.6951 317810.7866 238475.8243 271127.7321 312871.1212 277315.7447 329856.0348 254325.3052 287752.2118 331669.1816 288633.555 296479.5709 316812.2932 372280.6776 177981.9962 250419.186 189590.9921 241293.432 PIP(16:0/20:2(11Z,14Z)) 515005.2163 492172.4904 476224.8512 644468.5392 661014.0939 562972.9777 589363.9641 643513.4566 515276.0368 507575.5964 438794.2782 598874.4701 1313592.664 1398017.009 1399769.319 1407733.96 275044.9585 288892.5154 300574.5087 347420.1718 562854.8438 574569.8709 638610.64 668824.7716 733350.0935 588908.6365 618950.0187 691337.0039 376915.0651 445643.7701 392276.8542 316189.8991 332281.2864 388455.8807 311490.5517 341522.8406 CMP-N-trimethyl-2-aminoethylphosphonate 270247.5274 292355.5152 304676.0838 285642.2744 257494.2943 231165.8478 377396.7889 300795.8258 268373.0491 271573.1361 339587.6664 379242.63 229318.5222 238842.7041 279472.5447 252313.3428 366164.2827 310211.8837 365885.6484 406944.1462 257148.6256 269290.1547 294136.7447 305258.3809 254540.5107 280129.7591 277359.4966 338799.3917 363236.1163 350835.9707 323846.5422 418227.198 300502.798 342658.3019 343073.8761 276853.6668 Ile-Phe-Pro-Pro 1511867.04 2054130.269 1724354.137 1834161.711 1524121.282 1909450.118 2408396.025 1742219.732 1165228.139 1070615.046 1540417.288 1128168.554 6443251.62 7146827.491 7208297.753 6712276.687 449378.5978 955588.7383 1003406.828 1676061.319 1300252.888 1959947.93 3154414.323 1830647.576 1749346.604 1988524.518 2048209.333 1918283.427 713727.6696 807951.6559 1796218.929 451225.7953 457042.7736 959015.0171 1263319.795 854250.0824 LysoPE(18:2) 865934.617 761306.7773 714166.7407 722941.0949 782450.0152 709173.2663 662558.6071 714762.6508 797753.687 811184.4787 689532.346 729139.9259 691303.2547 726393.1992 582576.1143 549861.0857 1275319.864 1070266.841 1034367.273 1056648.62 751175.4761 686153.0867 624884.7121 740496.9318 735177.2144 792158.0962 669491.2481 769514.7332 929825.4237 845485.4499 788422.7086 863710.3501 916302.2758 813418.196 769744.8154 835928.4857 LysoPC(O-16:1) 443048.937 387447.981 402024.5651 455443.7648 637699.9656 583368.484 517909.9653 626769.7563 660058.6267 673808.7558 630030.2021 771766.1199 547992.7082 641789.4282 433330.6817 471978.2527 903124.0809 742349.1295 660518.5146 849877.8202 398765.2872 400982.4305 393900.2342 463684.6221 484142.1057 412042.2882 441011.9022 378483.6344 829016.1914 760083.4125 749942.9103 771209.6242 718976.4366 785579.6156 610788.5089 601620.3664 LysoPE(18:0) 273667.1195 287475.8247 167871.9093 265538.1475 192076.9406 196844.9231 164731.5361 208169.3608 206677.7877 179952.5953 154861.2184 174273.6752 69174.05844 81029.21807 93257.37623 155032.8031 231985.9979 203729.535 222258.2348 260403.1909 256238.6464 182396.3168 201730.372 189293.9457 236540.15 197138.8397 208501.9135 260387.0756 253709.6371 191463.1864 189664.6475 218689.6807 271043.819 265833.3286 247415.6892 246567.2031 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 199669.8303 216564.2221 192656.9186 180688.3845 158473.7716 183669.8915 188453.2033 198452.4952 250890.0112 262594.4918 211153.1347 189624.2 175114.8438 174760.4084 117203.1771 158843.3322 374056.2229 168105.1113 217356.6077 254587.5289 150513.9213 104228.1586 133470.7571 100748.3079 214446.0721 247766.1321 213572.3989 175621.3309 282506.8813 199190.801 212143.4524 256815.0594 212618.2881 212761.8635 239760.5816 268931.1649 dTTP 302640.8194 242581.1977 210809.5996 199809.3143 251913.883 186519.8092 179820.0986 198178.5302 197311.9737 190839.3305 153399.8144 160775.0619 162450.4254 164332.4926 156368.3708 132890.9931 231044.9182 169674.8723 151559.0437 173040.6138 243611.2476 217323.3477 192294.5069 180805.1181 312223.9157 267042.3602 251050.9024 239973.1293 246659.9189 225337.5182 192261.4304 211836.2981 253871.5986 247122.902 217743.5391 200418.6558 Ala-Met-Met-Met 270846.2203 138067.2805 56361.64139 58052.78643 76992.76975 41988.75876 23295.61776 23968.87603 197809.7163 108065.4649 37374.69943 45893.90506 57796.08942 51535.90058 28179.69188 14899.60271 185007.4957 78641.64852 45661.10967 61532.57216 165304.4547 74350.61789 41531.90514 32753.96436 91729.63292 55327.14703 28404.96621 23391.74605 261602.4582 191087.1401 65693.65946 72132.03987 518772.3138 405013.0086 197378.2153 133432.634 CTP 542441.854 433258.8976 423503.4825 382580.2023 425770.2771 329034.8136 327919.9945 328627.6221 161800.6908 157991.0815 139509.9626 132960.4033 206747.6302 205900.9719 182212.2349 163262.5052 143455.7998 118770.5812 110159.8448 113990.6857 528447.0764 420729.2791 413186.7462 370946.7088 523103.2539 484528.1241 428998.9457 401645.0328 179276.8481 151071.1242 134130.6276 149704.1923 337772.2553 323809.8336 302665.2915 260558.9622 PIP(38:4) 150044.4446 130940.5732 117955.9458 138617.7753 154032.8041 147722.5039 134968.1092 177977.7142 137917.665 123105.0703 162502.347 169796.01 347600.7879 324151.9262 363476.5089 438897.103 62367.37861 72730.17634 97293.57007 77087.08148 165079.4681 185427.7065 159118.4686 162909.7232 183781.4812 138857.428 150874.9155 181762.6238 89066.75388 94707.26491 97328.44204 83964.26914 97941.05278 107167.6555 100260.8718 97862.81833 UTP 7061788.816 5237839.709 5064750.424 4332647.358 5651485.996 4314405.915 4672175.148 4348195.985 3014677.088 2727993.173 2499078.969 2194778.079 2986903.583 2916507.712 2637129.102 2234806.502 3276512.471 2370688.782 2428163.232 2535831.271 5367784.739 4565266.467 4473135.28 3677011.633 6866181.561 5640707.035 5180370.916 4851339.264 4102242.662 3185307.788 2862820.692 2969529.767 4790201.363 4759516.858 4177381.816 3605694.904 Glucosylgalactosylhydroxylysine 510177.0441 370504.0386 400214.4846 392308.232 356097.2815 287309.0516 0 244676.8009 541104.9177 620546.3265 276022.2458 360098.864 284330.2324 0 202052.0858 0 521077.11 423974.6119 439120.9351 450713.74 467339.6652 381064.354 349792.7329 333005.1213 276725.3448 207611.9667 279570.3688 197925.9522 654207.4263 669301.4526 400780.7979 417022.3739 537961.6576 481038.885 430453.1254 471389.9214 CDP-choline 793099.4301 752909.4642 783743.5069 735999.6766 918512.7502 812463.8385 897514.6522 974243.9148 1083754.118 1141673.31 1130187.099 1221942.478 808033.4811 967503.1013 865306.5 981536.1705 1876167.438 1514289.71 1650840.916 1984147.529 742344.9921 767937.376 931618.97 788747.3832 793601.4758 1042634.446 837203.1758 909540.1808 1684294.835 1863910.453 1756269.684 2086813.571 1029971.015 944996.5649 1006341.358 1013909.029 dATP 120210.1817 98364.42774 92771.57337 87190.5606 102373.5706 77631.4546 96921.37473 80574.05648 72433.77958 68951.45241 69852.54132 65549.43014 57364.68323 71534.31355 68692.48291 54704.3673 82574.94294 58579.43908 62645.99499 72106.30654 87764.84687 78573.81995 67366.69991 67440.37101 105904.0787 86883.97148 109368.7931 98911.56379 91779.0607 73007.77463 76666.86598 93303.23501 90236.31387 89546.6123 84732.97504 70766.35159 LysoPC(16:1(9Z)) 762383.2655 745146.9184 750919.541 661654.4271 659506.0771 457645.067 492126.4828 617534.337 441907.0191 481537.8502 589867.0637 537204.8523 310121.9029 355488.7359 280849.1301 331682.1653 1165515.309 1052371.219 907329.7623 976175.4417 658912.3127 609963.4915 690019.9619 530155.6096 690843.2176 622505.9683 626238.0196 617284.3493 633982.7183 537345.2324 561450.4913 559973.0762 566896.9974 672521.0238 670284.3851 692457.9419 PE(P-20:0) 148942.2115 161755.8763 129795.4625 145519.2839 182316.1682 150158.5431 150955.0107 146859.9012 179296.0825 172908.1179 162070.1393 150751.5793 174858.0756 165730.5405 191615.7783 168346.1486 162309.8804 154374.1879 175218.6933 128165.1103 120513.614 115168.4264 136994.7582 160800.3922 162475.8947 151729.4033 130190.7083 127710.791 190359.5905 196368.978 156065.3501 168049.1149 187807.9709 159031.5089 132317.4171 157900.2072 LysoPC(16:0) 6257699.752 5586168.511 5588255.429 5863258.635 4282158.568 3832940.935 3893252.231 4154046.134 3936680.36 3959936.786 4111667.652 4210703.304 2274006.66 2705842.788 2251255.967 2220171.336 5716938.181 4972771.272 4691063.238 5569552.96 4631125.049 4561264.404 4071289.474 4314919.306 5126722.537 5448029.523 4886515.356 4893041.677 5048135.588 4681486.419 4646527.922 5299049.49 5924980.816 5552638.364 5333967.543 5512256.667 Ala-Leu-Phe-Phe 602919.0299 687106.2141 465024.7597 670704.1507 477082.7768 727237.0081 882997.0422 692113.3301 552235.8017 355778.6531 642054.3769 612689.3459 2228818.383 3143027.62 2875101.687 2640156.293 189737.7299 362297.3988 417129.4774 741324.4002 435999.5357 572197.9327 962874.5025 776070.7629 586410.8327 671677.16 721863.7785 640547.297 163301.4043 295395.445 655353.3733 226743.1876 330010.0318 321060.0174 340472.6352 276548.1283 Ala-Met-Asp-Tyr 2870198.351 2843275.167 3366098.082 3354659.738 2494889.891 2626360.205 2350605.509 2131761.684 2642893.232 2689130.998 3034536.886 3332630.563 3629554.58 3838447.785 3606460.573 3048441.769 2218335.456 2319505.425 2414757.574 2248764.838 3589696.684 3382343.613 3461523.307 3462749.86 2921196.829 3066481.642 3106188.118 2813487.868 2385166.079 2424527.818 2600392.895 2908034.169 2540190.603 2549762.595 2538282.566 2957530.622 Ala-Phe-Val-Tyr 30497.47798 51026.78041 0 0 71751.47338 42543.37218 63950.4631 55292.97473 66888.97402 37254.11944 0 0 268208.9308 170681.0522 223602.4384 132223.5977 0 0 0 39596.56686 0 100619.1489 80698.2312 0 38268.45005 51689.6705 77700.5985 0 0 0 77767.39139 0 0 0 0 0 Taurodeoxycholate 207441.6625 224385.9852 188972.0914 180129.877 196929.574 179275.1479 162299.0838 166450.3335 200743.8599 206759.6483 182174.2369 171116.3396 271011.7618 238437.9791 229689.8399 264921.4789 254446.1981 182948.0629 174516.6248 192769.8281 205635.5577 181172.5405 176053.6777 164446.9749 171984.0043 205006.2115 178065.7297 149971.4706 249998.5317 226949.3982 192696.5477 283436.0978 282616.2284 246047.823 210994.1857 209733.806 Cys-Leu-Cys-Tyr 311383.9567 364306.1264 350416.1093 342845.5459 261639.6131 308196.4183 238779.8997 239522.7916 276445.0694 281623.8891 328689.0676 377428.3882 414293.2858 394392.9126 409192.8641 338068.3468 245146.4869 237670.1269 287635.6445 305804.7853 415246.8214 369645.5839 412865.1637 416384.7079 316373.3423 325563.0482 327193.2335 327136.3037 266161.5237 258357.7412 272109.0818 351398.6142 325353.6424 311139.5549 273443.6666 309897.8656 Palmitoyl-CoA 616401.7232 808658.0952 610405.3261 603131.1026 518472.4375 517871.7801 515535.3205 512699.9385 288351.9666 239596.5395 229888.4776 310441.9307 327660.565 322863.6325 393722.3026 259755.6258 141303.7505 305087.9512 220505.4547 224033.0881 508559.6159 512419.1827 520204.8367 453368.5723 513302.978 632171.4518 621024.4504 623375.0409 287130.7912 312230.2583 329054.5016 267774.1746 446425.4625 653297.8672 503546.0847 452054.0996 LysoPE(20:2) 182766.6029 138674.018 176274.5776 220209.464 186574.9718 200078.1055 168857.9154 179731.6694 186320.5871 183308.3678 154889.0657 180526.921 89100.15653 67793.75563 75517.99777 70439.1259 413069.3244 347955.6286 424348.3321 395768.086 131926.6201 191592.1339 173786.1198 172058.376 197960.2063 217004.8413 265199.2261 192011.0905 191913.7166 182107.8127 180063.0221 200229.0468 216171.3381 225464.1324 300555.2157 186699.6025 ATP 20397468.49 17715008.67 16086773.77 15812515.05 19264973.34 16145419.03 16072991.97 15592500.84 11994121.55 11371014.22 10401652.65 9640943.519 11930315.58 11977492.39 10837026.92 9757518.746 11118409.9 9239849.292 9223925.098 9380147.134 18666181.91 16664724.85 15287320.69 13896772.37 21249118.4 19427244.84 18066496.37 17355589.78 13514968.23 11464223.05 10934396.37 11862823.83 16780806.44 17139377.02 15061954.09 14470301.53 LysoPE(20:1) 323363.6061 228236.1819 342055.0886 304077.1019 253944.723 180153.6835 177498.8469 208039.1758 175650.8275 210909.9428 155684.5551 194695.6086 212866.1981 136363.1005 180088.463 115690.2008 378046.1321 323043.9471 420023.7488 465937.7935 261528.3299 218847.7378 249394.8438 191940.9761 243521.9044 259513.4982 285768.7708 278133.0145 163483.1941 202290.2433 187242.1412 246659.7716 254985.5519 264132.6041 306922.382 279138.8143 LysoPE(20:0) 523259.2781 473795.5641 504501.2244 404313.6169 430774.2918 328911.1079 310158.8801 386946.3403 276661.1426 376107.233 291058.468 322533.8312 246403.5843 288019.5604 226347.6738 250949.7633 488718.1437 375433.5218 338698.2987 380760.8815 345309.2938 318616.217 340961.6647 274513.0493 492697.9378 421425.8817 415942.6646 425088.6595 506571.0387 294450.2526 311835.8693 438578.8871 451936.2686 489914.4351 468349.151 468709.5388 LysoPC(O-18:2) 375963.929 199960.8384 259462.2718 298809.8929 292913.8341 386380.1525 366023.2636 339082.3747 356371.7632 343483.8499 288741.7417 327126.6389 277413.4967 179894.9534 175867.6893 275843.8359 411378.1761 260350.8815 316110.1981 319550.5074 204343.9797 178143.2899 219996.3237 217359.2679 429440.5241 241334.7086 298672.5454 283569.3191 380950.543 303733.4205 364363.1946 422159.421 379913.3724 336191.7443 384241.2235 318024.6198 N-(Tetradecanoyl)-sphing-4-enine 247351.6499 272791.0153 244857.6781 217191.5715 236592.4161 212314.6511 247474.265 255451.2654 178821.8506 212230.3831 183437.4753 196389.5992 305164.8832 273879.5731 222695.4547 223344.7157 140536.6714 218750.7544 197524.4314 78551.97807 265726.4499 264451.9342 278763.6406 343182.4982 289568.7293 318947.1638 308356.088 334590.9048 165174.8455 173879.4564 197860.4705 117813.8126 161098.3992 204380.2242 243675.9816 170275.6728 Glu-Met-Met-Thr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PS(O-18:0) 90712.15113 72843.55886 63418.89882 72240.99997 108031.2241 73238.65409 68286.75858 68122.56743 93481.80982 87693.36978 85598.3579 106457.5772 90968.49357 115844.4529 82007.12001 84989.57091 158376.2234 106303.1222 106296.0127 114514.972 106109.6132 83129.61717 91356.92436 68424.64113 95198.78546 81134.83475 70684.79113 80989.8816 121316.627 110187.9538 127427.1146 130753.941 79982.82912 53981.7235 56266.29853 72541.65953 Ala-Phe-Asp-Tyr 70989480.24 66590787.15 70962211.21 74170014.04 53899259.65 55540771.88 60781664.34 55732719.36 74463903.38 68239919.6 76981279.65 76780646.57 43381529.44 41792446.78 40935839.39 47105380.97 76042996.62 71012446.82 76332848.89 83301074.29 70499617.46 60831018.28 73419248.24 69613299.2 63947469.75 63246005.73 75138493.56 64923911.45 88339120.26 77516573.01 81998671.19 98253685.83 75614498.55 71062527.52 61140368.54 72993856.74 Asn-Gly-Tyr-Tyr 140795.4898 176357.8622 172567.5941 239902.517 156356.6434 161845.7236 229623.6971 170096.9617 185599.767 336068.9789 178379.7712 203793.9694 451670.0737 245767.308 202543.7152 220881.7744 142067.2252 143850.8067 116673.2683 139902.218 317939.9089 244944.0498 188227.7643 186856.7705 195813.7126 205282.5053 131451.7207 172617.9273 214352.7123 190214.8029 141992.0543 221024.2853 159444.0396 148404.083 125821.9796 159825.874 Octadecanoyl-CoA 237121.1283 285052.7695 300462.4826 252636.3828 236539.6186 222613.3091 242746.6414 286656.5711 86565.70388 116509.2974 74413.60003 81613.67158 81621.53571 87558.08104 86957.41211 74949.94292 68653.44996 29905.55948 0 0 324170.442 331288.9535 249009.9746 205650.5561 323350.7862 362566.4241 209795.2721 212277.8612 68521.14097 49506.79328 99321.94664 75299.2882 283033.4919 311827.2559 257408.3082 207847.4242 PC(18:2) 14036908.38 12954391.59 12537050.06 12872021.12 14043155.71 12544620.33 10954370.39 13221262.79 11984759.62 10744466.12 11926424.89 12492725.55 8223164.566 9034702.702 7450931.055 7000490.19 30873039.59 29179445.13 27012543.11 29188004.02 12788792.37 12633778.2 12864876.23 11207642.52 12789704.46 13521950.87 12395172.12 12857416.16 13754725.44 12715261.62 12792875.2 13151194.19 14871403.79 16557443.02 15456886.55 15027560.89 PS(18:2(9Z,12Z)/0:0) 98861.0868 90903.10152 82636.10404 80702.20033 74370.58828 76964.01617 73898.64497 79663.65782 106452.5295 88288.4142 107425.3627 105536.1367 107632.5473 94245.00776 98787.76276 127587.1425 142213.8089 114814.7821 139691.6965 162019.3122 104526.227 71079.12493 105738.976 93263.41661 103133.0829 96292.02924 77716.30579 90765.45912 145021.8044 111729.883 117709.0795 137745.5658 117722.7967 129321.6149 91784.5251 86225.26271 LysoPC(18:1) 3752562.428 4010681.307 3566157.04 4205729.367 3047666.43 2970453.87 2530272.538 3300165.89 2849638.241 2531299.426 2597902.568 2616540.22 1594593.696 1826453.428 1742944.904 1625302.735 5562600.085 5178686.516 4896990.586 5096675.297 3228037.055 3378935.612 3482728.672 2902448.373 3468809.315 3533847.407 3552835.19 3593831.946 3071979.046 2715206.368 3075437.216 2847765.557 3929087.966 3894471.417 4030997.139 3731283.521 GTP 2299271.31 1766931.098 1757753.175 1534811.145 2844985.844 2166341.739 2399817.383 2113147.209 1657380.835 1577836.855 1367676.093 1171177.965 1696630.964 1671856.896 1521205.9 1326016.486 1642068.83 1266510.52 1276508.668 1249262.226 2700381.291 2258146.16 2210966.958 1851293.916 2541289.884 2128327.798 2091981.689 1865113.278 2076353.282 1684636.246 1505701.44 1525023.401 2232176.171 2291994.296 1883718.091 1717350.044 LysoPC(18:0) 7939532.711 7244503.091 7364140.657 8093776.836 7737807.341 6699940.361 6124666.291 7346560.077 5787217.506 5439841.649 5198286.819 5826256.115 3237606.657 3426082.451 3074983.287 3241666.788 7791995.117 6576073.086 6147252.259 6876995.573 5822227.33 5628430.16 5552874.938 5516840.561 7235785.861 7189841.709 6863050.682 7583059.941 6877652.745 6249302.273 5660745.326 6657134.069 8595008.947 8536043.818 8076005.353 8033144.756 LysoPE(22:6) 71537.74951 80661.10012 81614.00484 65121.99551 64936.70125 58757.96666 69330.89597 58301.99692 83995.63507 61621.95966 80791.67961 73884.31643 67460.08739 69757.76587 94697.06209 85065.59367 129499.1637 114175.9739 113696.7253 101073.7825 60647.39131 58236.20843 64154.55582 63677.45981 94058.41235 74887.64282 59299.49264 70159.72629 102584.7683 69953.41964 76866.64667 76128.16197 72719.99931 79212.68326 78045.94255 81850.88107 Cer(d34:2)) 271806.4905 303612.4252 222342.9509 281895.3999 307559.6473 309376.4321 260124.6473 251906.3559 214661.2479 242012.568 313877.1388 260280.6724 289558.3993 308619.3656 322321.785 305157.8321 156315.7498 276311.6475 251423.264 130580.1018 274211.1669 336202.5274 282415.2914 357634.3424 350644.5868 445541.2122 385739.0586 439261.3537 214722.0503 259748.73 296433.9759 140500.8449 192634.3673 226242.0038 244547.1848 263456.4527 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 8400851.073 10831001.34 9551519.211 10619182.33 8583259.269 11631037.83 11946266.36 11854238.1 7329897.469 9095163.675 11357212.22 10016208.95 12692975.87 14706057.86 13611536.45 13621190.25 3805673.253 7495849.854 6791400.86 4281807.465 11526798.96 13325826 14141585.7 12308102.03 12773857.54 14772285.75 15577005.22 15672210.67 5092134.474 5157754.941 6370490.855 2689988.574 4256054.169 7549661.082 9291902.621 8328664.295 Glu-Met-Met-Met 238977.1466 217513.6466 222867.8319 194450.4571 132202.5699 95871.62372 131667.0004 129986.2454 160427.0704 128826.1499 156514.9592 128166.145 106046.4214 100048.9975 109411.8229 97828.95049 114367.1255 129077.5416 109958.3983 134266.2255 215372.695 202591.7906 156768.2161 158256.8309 152662.2185 141664.6928 203330.8159 161237.9966 216212.2708 199955.5261 183259.1302 207604.5758 337035.7861 349473.2818 290919.5928 348015.5275 Cyclic ADP-ribose 430627.6127 361099.8224 444267.4916 390037.7263 361439.3061 347355.6958 358502.2191 374862.0523 412624.692 380549.2909 424265.4847 428934.9941 324871.5233 307974.2161 322179.9427 339148.6186 532384.2053 490847.8635 493212.2366 561127.2986 385180.06 367763.1562 378612.3735 346642.5631 418677.5535 381271.1352 427483.0124 394101.5406 517325.3527 527537.0022 519359.6051 558035.6983 406969.6885 349747.8708 332104.4904 353341.0131 Arg-Cys-Cys-Tyr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45470.41486 36106.70251 21547.53896 36890.13017 alpha-D-Galactosyl-N-acetyllactosamine 94848.64954 74858.7699 45914.83996 47791.59764 76607.07088 44321.38265 34158.50485 36674.88584 85106.18326 81195.38133 50292.60132 55942.60844 59765.77619 48680.98696 45401.22073 23912.08629 92525.13022 70625.89156 63560.07289 67008.4092 79121.8639 59944.82585 47321.75498 44718.28534 78776.52407 86930.06378 47388.65269 28629.72643 126355.4287 82036.61661 70229.61647 72360.39298 69007.05114 60005.70541 52150.79707 69637.99688 [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 344862.9365 390065.5895 421368.7905 511997.855 427273.9026 491728.3638 533417.5477 610496.6608 398485.2165 483606.9228 489277.1543 559258.2991 580207.4076 605552.4018 670348.1922 619139.693 211650.5231 280932.7096 310296.5694 194100.542 458588.6358 594171.3689 645994.1908 585239.3348 527621.4844 590804.5597 502202.9363 605131.3686 211774.7074 220087.9108 246935.172 129640.7562 201832.5051 280310.2566 425582.4009 360788.8578 Cer(d36:1) 122943.6315 169281.692 168445.7798 160226.3517 148560.125 163597.0607 237787.4898 212968.3657 91605.8955 143047.3166 178205.8973 173638.9114 210815.9776 226788.1475 253982.6171 251288.8204 39026.57158 120900.0026 86854.00491 107678.8393 167591.6773 277419.6673 185275.1774 175350.382 225951.8513 209788.9848 220960.3706 216182.4873 100090.6919 47953.64543 125426.5033 0 97741.22446 101530.8743 183527.4552 121697.56 UDP-D-galactose 21008892.64 19155715.09 16820901.72 16299601.22 19827043.19 16698421.97 15436147.57 17712620.85 18434521.47 17799541.78 16358607.73 16263644.44 16546439.33 16609125.8 13819536.52 13177394.82 22892737.93 19426424.88 19651104.62 20838624.39 21377906.75 19160829.18 16965666.02 15159316.26 21041539.18 20500832.88 17688320.58 17406859.56 23940809.84 21136338.35 19813515.23 22051686.32 21161359.31 19910472.4 16919446.59 16629551.25 [PC(22:6)] 5310433.148 5667727.212 5071783.187 4812432.178 5326703.365 4448254.988 4254843.016 4218873.5 4683728.65 4338419.671 3996941.841 4227201.842 2803202.593 3220536.21 2772258.416 2721636.222 13066759.36 11457419.32 10763144.89 11120601.01 4998836.751 4503732.136 4413024.253 4580691.052 4397607.925 5164059.02 4398980.023 4620085.19 4967624.321 4365320.024 4096970.41 4430010.28 6050120.6 5683288.13 5216154.396 5636631.797 LysoPC(22:5) 4230133.974 4677675.779 3805805.648 3944183.956 3912357.457 3607509.898 3413886.735 3778831.128 3678347.101 3290953.312 3161821.725 3151647.414 2556479.925 2577219.567 2332689.274 2373395.97 10254272.09 9033915.787 8363817.109 8878011.106 3992316.658 3784861.911 3998158.919 3465445.658 3582444.025 4055318.694 3594808.377 3643077.158 3771476.088 3872427.073 3471040.216 3557127.698 4828232.112 4727952.773 4192419.825 4583514.308 LysoPC(22:4(7Z,10Z,13Z,16Z)) 2935493.803 2781145.644 2633095.51 2539988.588 2860861.356 2452882.93 2300762.722 2464858.13 2504910.488 2201912.223 2038029.551 2217452.331 1625776.36 1682427.153 1577351.124 1314910.177 6437563.63 5624237.147 4925593.581 5346559.202 2324982.56 2689929.633 2437309.792 2650967.285 2763878.894 2844898.075 2398217.376 2385826.28 2828881.366 2366461.887 2135098.697 2387843.621 3336987.594 3265381.963 2906047.505 2874110.554 PI(18:2) 170424.364 160082.0308 159445.2426 137332.9171 168696.8556 155571.5619 161578.5142 174311.3101 214360.3089 186683.0378 180735.7985 168217.0417 204932.0704 177776.6144 167246.8216 178896.6571 325493.7982 239791.3996 255892.7274 271345.1052 161204.0542 153269.0847 161845.3932 158448.0294 158659.5067 201750.4547 188439.5533 155389.9844 276134.3495 254848.9831 248136.5929 304572.0001 203187.2862 135030.7288 169856.9122 170323.2967 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 132718.393 119673.7171 72668.84538 92532.5792 113754.8271 105111.9626 117924.6937 101241.3257 142123.2738 109355.7889 114513.1386 125904.6159 131669.4282 132326.4087 123295.8083 123154.6142 171558.3157 156770.1779 145797.9036 138383.0212 135179.995 92387.22305 110847.4692 88162.2519 143200.7756 91524.82891 78411.5807 108620.9768 175622.8259 170217.5739 138531.9972 179416.9834 115678.03 118256.0142 98035.97987 105922.0322 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1188804.649 1479436.355 1237934.8 1346387.688 1470304.828 1397317.225 1387510.232 1493483.276 1300983.773 1229942.188 1284746.894 1381754.673 1344781.104 1357548.358 1510365.156 1495849.932 686270.5164 1244568.47 1003836.473 670481.1715 1591785.062 1471298.876 1490755.645 1490561.93 1327922.216 1358500.299 1514842.485 1496543.88 817646.2307 1077460.164 1119034.505 587478.6152 811376.8619 1252906.273 1151677.993 1155079.744 GDP-mannose 661217.5765 616063.6851 562571.8383 556184.1158 819796.0294 669175.7417 755645.1047 695640.744 852407.2728 790615.6623 720206.8502 723393.0487 716858.2103 716495.1439 652866.0631 661610.6016 1091273.516 946226.8711 905025.1739 1002234.107 787354.581 661870.3879 676872.173 571644.843 723384.2979 669136.4186 674662.9108 612031.6207 1121253.746 983112.7299 960907.5345 1077716.429 756610.8091 674123.2195 600300.4985 612677.0178 UDP-N-acetyl-D-glucosamine 1476858.504 1336806.67 1254774.051 1267193.974 1237712.746 1191151.658 1162328.845 1175936.292 1210131.747 1160433.035 1074060.488 1164993.357 918578.0037 948301.4644 888287.169 884518.463 1778327.332 1459276.677 1480325.627 1594768.19 1307259.297 1237375.734 1215735.614 1102038.145 1390621.067 1339703.877 1306155.795 1255673.952 1680248.341 1617941.508 1435452.069 1720266.647 1402335.86 1312961.762 1210292.494 1231803.627 CHAPS 8318313.04 8250347.143 7211729.993 7094534.27 8411731.793 8130948.134 7190908.605 7945782.069 8355656.981 8479231.19 8172562.007 8556151.005 10778069.51 11469302.49 10970604.8 10158666.14 7151169.618 6944066.038 5893793.65 6829331.942 9758876.386 10180970.61 9482241.308 9360517.293 8701182.88 8958709.47 8271435.805 7809604.395 7561942.237 7479615.838 6431181.027 7034340.953 6723850.322 7469663.556 6686628.096 6788268.396 [PR] 4-Hydroxymytiloxanthin 2154666.467 2238398.421 1808071.519 1803557.442 2014186.199 2212779.186 1754698.313 1987048.974 2187832.528 2118300.453 1999739.041 2153289.877 2782734.353 3047302.835 2537652.722 2455143.773 1457969.742 1570687.708 1443058.862 1313371.167 2706595.947 2637896.968 2597376.528 2581633.611 2204241.782 2343777.427 2067376.11 2282503.303 1658721.687 1662601.434 1524472.952 1396639.866 1771837.85 1983357.957 1808110.663 1615565.722 Arg-Phe-Phe-Arg 0 15754.81257 0 0 0 0 0 0 78990.97538 84698.0909 50597.04106 60296.26974 0 0 0 0 120478.7371 83241.99069 61339.82707 122269.2357 0 0 0 0 0 0 0 0 142465.8941 165182.2345 124319.4175 155360.3163 0 13242.49635 0 0 N-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 98880.93546 112129.6439 104280.7696 81096.06668 81570.6787 99216.35043 102884.4192 121900.349 87427.12221 72763.47594 102193.4203 77185.65149 95381.09346 104422.7228 101224.2072 93244.79042 60260.93693 127270.0636 95150.11967 69974.2595 95591.19696 129579.7269 100617.5068 73689.18817 120964.7924 101134.8319 102193.5838 132062.6513 72182.35491 105094.2218 86053.35984 85469.68788 63081.25133 71781.91069 86664.32597 93262.29583 Sphingomyelin(d18:1/12:0) 353740.5724 395663.483 294495.9686 436276.0293 323987.3747 337886.371 401067.9203 352788.9702 323955.7404 344414.0273 331549.5363 330105.0776 432488.9492 346960.2722 320515.2939 408080.1826 192828.266 323919.6506 292887.1743 189175.2281 386634.2406 375676.1907 366797.032 350288.9975 368353.5153 408443.1901 391776.7071 376528.2198 282684.9907 298596.254 277128.7765 153148.6065 262295.3507 284307.9445 318973.2382 315873.4574 PA(P-34:2) 228394.5081 203402.7319 197037.6199 216281.3951 174009.5173 206887.1067 176633.1965 234371.0625 207869.1897 196422.3525 260024.9954 176984.0692 211796.5983 218024.1925 222012.1145 195762.4527 115633.4753 211427.3259 175246.3093 107169.9353 198165.4854 204221.6026 236934.4086 236886.253 209419.3657 221011.4996 266918.9495 223927.9288 200998.0358 188960.3629 157828.3892 119879.027 136549.1538 159983.6295 175139.8859 168472.852 NAD+ 1726900.772 1638295.563 1743639.993 1776418.184 1532853.445 1433948.228 1651089.357 1476513.279 1864167.93 1758037.004 2018109.411 2060185.862 1547425.467 1667602.45 1269206.494 1517606.548 2162349.433 1984685.532 2167191.353 2200385.389 1675121.823 1564994.124 1741966.378 1683343.679 1724522.7 1887979.612 1779773.901 1722954.067 2048463.259 2150759.309 2244069.335 2592273.567 1530453.639 1635552.219 1386754.144 1719624.892 NADH 468808.6442 462121.5038 448951.3144 451959.6813 289487.9792 269064.6974 315843.8959 309142.9812 437689.6771 393395.1858 414825.492 438299.266 312416.6074 294299.857 302587.0824 311415.5418 525978.0078 439017.6297 499706.3918 534267.2118 367734.8541 352781.7136 411759.4806 364485.7455 377624.9026 358170.2174 395450.2131 374636.0648 645968.1755 578056.79 634568.0275 710997.4091 467015.2182 444385.8476 375018.3274 447587.623 PA(34:2) 1164787.773 1367104.013 1209171.875 1071353.896 1174624.179 1288788.349 1161044.703 1358880.884 1070638.766 1102106.448 1100074.669 1126435.541 1294734.224 1345853.807 1157008.439 1303600.037 737052.3117 1075640.348 1086012.565 652107.9453 1294680.777 1318178.289 1389222.229 1235533.822 1387531.698 1368590.972 1546708.392 1429121.057 909718.6374 1047483.753 1072086.173 718157.0668 769650.4629 973459.3977 969267.5382 1016443.228 SM(d32:1) 1268566.906 947779.8669 893521.836 730112.4668 1098438.888 947430.4478 900164.2382 722353.1329 1156113.524 1088709.961 882564.6859 1197072.781 1611741.135 773272.9573 1044747.819 1078432.565 1521287.392 1177804.462 1092276.014 805941.5955 1561396.219 1001720.002 953884.8646 982553.208 1430748.756 1091221.797 1243340.427 1092128.865 1350686.923 1036665.445 858330.3288 1475696.48 1259115.358 1053464.421 703917.0881 899778.118 PA(O-36:3) 306099.4622 459217.727 345281.3732 303983.0729 311675.1641 347336.2377 319175.9329 279321.2103 278655.3045 281941.9645 305018.9507 315009.3148 386824.0698 450825.0392 364196.4666 317468.7857 106007.7151 262223.6293 292937.688 145549.0266 335001.5498 349205.5113 440900.2215 423400.8242 336913.3804 469651.2218 468828.366 512543.1466 161795.0227 276749.0169 249562.3638 147491.3107 193303.9909 262671.3376 274686.5984 240961.9632 PE(32:1) 567227.3744 550052.4998 453389.4838 428337.6406 454844.5362 562113.2344 486640.2794 470651.8492 531161.2389 465109.9282 542576.5498 474037.4654 544964.3687 557731.1998 558988.5714 509880.8293 324080.888 472547.7263 380302.691 263294.6713 614196.2868 566939.8858 491282.422 562648.5425 535806.3886 625061.1435 525032.8346 570376.3767 408238.0382 485741.4603 352874.1578 260923.7596 365611.7735 429563.5114 427616.4978 373772.1864 PA(36:4) 262495.839 277093.5004 257546.6351 268678.3027 307434.2916 257491.2353 289081.7614 246184.6408 309478.1021 235222.6287 249835.7651 224963.1345 282466.2884 303306.2619 295136.079 261180.9011 205734.5038 239468.2578 225265.8525 180374.6695 269677.6066 278229.5996 235877.2367 236321.8375 284096.1753 369159.5261 343227.4099 302357.642 220626.9259 227067.8365 247354.6793 187233.0687 200195.3062 251791.9285 259002.6964 254901.4723 PA(36:3) 337683.4012 331134.5528 266541.2022 254762.7126 294919.3512 310831.0333 345198.3911 323838.3402 244729.1342 253163.9495 232419.5592 241351.2941 318398.4424 295353.8827 276404.5598 324727.3671 187698.034 295690.0196 282917.8609 171082.2176 342310.8938 295008.3081 332344.1697 329570.0749 329591.3406 395859.6644 429193.1144 362848.7246 220682.2565 259100.8376 231944.3165 179361.7705 234444.8906 295172.8909 280440.2739 260849.6243 PE(P-34:2) 1339569.775 1427991.823 1116807.242 1130250.051 1229770.54 1334483.997 1559359.528 1232599.203 1416062.824 1255936.946 1743125.309 1263938.912 2060115.505 2388656.937 2259732.239 1135431.952 727557.2408 1149806.328 960931.8106 777926.1401 1724903.758 1588049.742 1835835.956 1515739.02 1301203.533 1602700.023 1459503.33 1583322.851 878398.3183 950646.187 1093710.263 578744.3157 870666.2164 899752.5207 1217510.066 911067.1433 PA(36:2) 797902.2994 915052.0127 725346.139 862643.294 733977.5473 932515.7647 851662.3042 735500.6413 627762.6839 680046.5204 723828.4765 624792.2452 820020.662 828524.2784 845159.6938 826575.6665 348452.9202 587841.7543 542335.2994 355234.9415 854298.9273 960688.9062 961859.6423 801243.0398 860021.4135 1015316.431 1008171.652 982456.3647 535030.5409 559102.9796 552769.0497 337230.3794 438490.6081 613105.1871 642522.8839 695823.6132 SM(d34:2) 1416152.534 1309651.003 1086852.995 1052997.505 1254603.165 1041180.521 777927.2576 808341.2531 1455297.519 586741.8104 964326.1953 1115689.108 737054.0829 765894.4565 582094.3324 691858.4433 1614001.777 1323934.574 1076451.247 1146446.61 1288286.777 1015360.838 970381.9058 993728.1265 1352815.34 1100144.789 950655.1933 1132055.976 1546038.259 1232968.887 1167713.305 1443367.212 1417998.957 363107.7501 931812.9165 957384.5293 SM(d34:1) 44516032.6 35798232.24 33434617.24 34795660.16 44855577.27 35818288.23 33731090.78 36935391.75 44848125.16 40028865.88 36486440.33 38529089.3 47889824.29 44324975.66 42078081.86 41777416.96 38144054.98 35866182.49 31266070.34 24533213.94 50157696.18 40525710.87 37894062.8 37275107.41 43382405.61 38965573.33 35804543.69 37853296.75 38671016.91 36283375.76 29889587.31 31114956.51 37076709.58 34246430.49 30653854.93 31470815.71 Lacto-N-tetraose 57671.33534 57176.47159 67146.02682 55484.51777 62285.93269 55965.25465 43863.99059 38055.60253 61015.25615 54529.51343 46249.83116 42143.26934 53458.21671 40036.07114 27753.39537 22066.64841 102745.6201 68103.82442 60059.70596 57436.17621 69476.18023 55400.81946 72178.6584 50974.8734 64277.99658 62104.77881 51141.35573 39987.55636 80850.16738 76570.66341 57828.05995 65432.07506 59409.90618 69103.24931 46127.26726 41855.32852 PC(P-32:2) 1127260.538 947000.7634 813105.2282 664810.6482 848062.5018 806252.7389 601571.9814 975049.9776 752775.6024 1121027.904 971688.939 880604.4631 1162633.049 1209031.806 1165067.636 1143468.869 808528.7915 699754.6288 732535.7069 689537.8659 1061899.277 1319611.692 1298071.481 903919.1217 1154395.901 1050281.991 578399.2693 898521.5295 929048.9928 895259.5676 980335.1577 612689.2366 624500.6096 841629.9195 789972.3646 726975.684 PE(34:2) 1228979.684 1422445.064 1306522.212 1304237.208 1362236.424 1396237.464 1537597.792 1377623.622 1089543.14 1161062.743 1410555.873 1232163.008 1724888.036 1781782.311 1911643.534 1914958.14 561493.3317 1125770.806 1037617.831 738479.1768 1618049.323 1662193.786 1475287.447 1551411.211 1330885.641 1597467.351 1577164.75 1664635.227 714659.0262 948479.6351 997067.4282 541438.4813 745231.3926 1142711.401 1250580.352 1176003.226 Trp-Trp-Tyr-Tyr 824586.0376 688871.1321 465303.6999 391350.2615 282109.1133 236510.2198 142700.9792 130871.9421 509614.8677 547250.427 348554.941 359624.8009 309454.4886 348233.4856 320260.0046 118917.2857 440504.2317 310038.1811 238979.8017 255327.0026 584477.5159 571428.8857 376148.3771 341395.0782 339592.8703 339102.2112 247864.4981 186457.9176 777495.0491 642860.4343 414544.4863 459898.8576 1456631.435 1538711.071 1290861.907 964817.9602 PA(38:6) 311261.9127 297191.9438 267235.2083 324493.9161 319135.8245 342236.7496 319856.8132 351018.7239 309586.183 268019.9063 253368.5893 279311.5648 336282.018 315367.0953 339300.1809 310188.2471 206092.7368 245062.4886 235564.2738 260436.7723 317273.6958 340833.9564 302051.7315 323511.8135 298112.4106 380598.3054 371726.5339 330809.6178 219991.6006 239094.7304 240196.6099 221673.9753 221793.5317 227752.7373 304711.4944 261782.6744 PA(38:5) 368902.7265 313812.2428 351319.6602 321009.9719 329391.7844 351911.1453 340226.7274 310813.6456 336436.9411 232090.0004 314227.5388 270569.8708 357007.8397 318506.3914 338399.8322 333216.7071 196680.4979 299440.8335 259726.4989 165624.7502 326352.4295 384364.811 360458.0647 345510.6007 447879.6574 367829.6766 359029.2068 433163.9237 227788.5321 271125.3467 282260.5335 178914.8332 221391.9071 266467.3073 313691.1241 324137.3131 PA(38:4) 334719.7097 415207.0057 335592.0422 352437.7529 346484.4946 372543.5457 431377.0995 330793.0984 248845.0155 255915.9649 312907.4256 274120.3106 348259.3348 374104.6425 329422.8865 374110.0448 163700.6989 285691.41 283237.1693 147677.6626 351910.4924 375538.0746 397399.0326 402185.8832 395859.3149 388234.5658 419384.8908 365859.024 231709.7184 249733.7523 224913.4012 178117.909 243429.4636 286619.6493 275259.5686 280222.1867 [PR] Coenzyme Q8 584153.7257 531161.995 457099.4198 398862.1647 639760.6369 494742.629 485530.1691 536191.69 527453.6829 505309.2471 538542.6504 583510.6776 796632.0369 654543.2996 673157.3503 621022.7405 517902.7072 435961.2842 381271.5899 417033.585 635197.508 582308.8256 680774.2152 531359.1663 622530.1261 386700.0111 535486.6684 591781.0822 539839.0948 377707.1307 343506.4217 422238.8459 478903.947 221765.1465 433284.4522 462320.0858 PE(P-36:2) 3856403.413 4825070.003 3985966.524 3747937.69 3507172.404 4309973.383 4793277.103 4031282.747 4243797.026 3710403.989 5164074.856 3612428.722 8093204.583 8165905.096 8435059.71 7008534.42 1967056.544 3075491.654 2346350.77 2742654.357 5369010.148 5278423.394 6069455.264 4822798.156 4694426.258 4942221.513 4686017.167 5380469.302 2558819.211 3159182.038 3332144.72 1907131.197 2569528.25 3345908.759 3445119.177 2998319.925 PE(P-36:1) 951942.4533 1429644.955 1288609.841 1097021.324 977217.9628 1458595.436 1376717.545 1227517.199 905243.0779 822306.7297 1354113.107 963726.4969 1960600.809 2123479.152 2089083.076 2326053.831 409438.7645 790226.794 847598.4277 715858.185 1107222.568 1393421.001 1620310.859 1448919.059 1079199.261 1544950.053 1508513.629 1761584.496 560938.9775 702892.3093 950430.1222 417201.0928 531838.2598 861042.2819 926716.9294 903691.2702 PC(32:0) 2344602.498 1751385.308 1385017.069 1636003.904 1315753.138 1205553.147 1132451.577 1495391.394 1465895.181 1350470.692 1417671.475 1809368.091 1204177.637 874910.1525 734562.7095 894576.8297 687797.024 1186615.867 1025497.776 902944.7623 2146160.499 1678740.034 1605845.88 1676542.477 1857998.666 1642176.864 1681508.828 1648808.019 1115172.789 1436634.772 1151626.604 616425.2152 1253304.947 1819429.855 1667916.815 1293815.792 PE(36:5) 137777.3832 159090.7215 212124.8982 154646.3023 316759.1583 206842.2117 171940.1979 146682.4779 166553.4425 177542.0513 189663.2039 153325.1035 175279.0941 242316.6372 178371.1158 241925.5217 108975.9217 219042.1915 194451.5686 124776.1471 221842.3084 180940.4108 157661.3937 185510.7008 159755.2201 231504.9014 234070.0276 209631.6121 209665.9859 121265.476 135687.8774 101398.8488 123725.2427 193522.3952 162991.0594 146569.0605 PE(36:4) 401281.5116 490475.3447 424052.6101 360472.7323 439469.5399 417333.2508 468438.2624 468487.6635 392048.2116 350363.1525 439731.6413 427917.5389 567142.4715 539820.5438 501362.7796 564438.9435 318909.333 389839.3635 360162.5217 287381.4289 393107.327 444876.7486 410378.7802 441082.0622 423655.11 392609.4273 464228.7634 414052.5637 329879.5813 311934.4931 360421.7086 237466.4988 297915.1715 388295.347 347078.9131 329842.5244 PC(P-34:2) 16996564.02 17165054.43 15281852.5 14726517.03 16171166.61 15405649.71 13839408.72 14085524.56 18177802.83 16694918.49 18977760.81 17845590.49 23561319.75 22287810.68 21229561.93 18717510.24 14106675.4 15351055.46 13284703.13 10289912.32 23003812.45 19918413.66 18529269.1 18283844.3 22636484.3 20715758.73 17324086.57 19308937.8 15003489.91 15409259.41 14098657.42 12218117.78 12443235.44 13177530.3 13509774.21 13244232.45 NADP+ 236353.1033 200009.3028 189042.1008 177573.3724 209089.4957 200030.3571 196268.0249 218864.1627 323790.8262 322399.2371 353073.0704 307459.6754 232245.4155 293194.8145 238270.0747 198230.3204 365650.7572 357997.1731 320819.7833 314477.0479 197374.3022 166919.7814 157680.905 136302.9714 197333.4083 242908.9566 192957.3588 213209.7532 231673.5157 233556.4179 204925.4662 241005.2651 212033.6679 188099.8509 190010.4046 187192.0213 PE(36:2) 383890.1225 390866.3378 336155.0698 408785.9651 295456.5485 400563.7711 478353.1531 383720.0527 300242.4315 310299.0725 416098.7123 360131.1394 578251.0881 606055.1897 504389.6535 520905.3904 184176.6183 275995.6045 293725.7324 204729.8805 392367.8334 564226.9179 512755.0544 460426.8475 372734.1823 565114.8894 420841.0494 524405.8065 209716.9852 237302.2178 283754.6005 149903.7354 188478.1981 308210.8417 335365.8314 313906.8988 N-(2-hydroxy-docosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine 8780737.08 8386020.873 8586398.266 7821315.266 8523629.96 9077138.481 7550490.954 7570143.955 8874319.493 8480283.333 9424557.177 8808532.058 11819662.12 11089783.93 10069950.54 10362681.57 6100363.855 8223408.188 6157847.934 4879487.298 10496627.71 10781546.65 10059911.36 9339428.729 11057463.71 9608411.193 8844983.269 8841981.708 7537984.942 7581740.248 6155935.911 5668756.294 6322910.041 7553125.245 7760877.267 6672108.742 NADPH 608139.0022 519441.3899 477335.3341 425201.3278 642275.657 555755.6556 562125.1241 474824.7672 295973.0735 293580.0118 245620.6183 202578.0088 378750.0975 368123.6884 347077.0315 278745.6905 381339.1088 291094.5678 282102.6382 245431.5703 746323.6014 643217.5122 579628.751 497835.2679 619392.0288 581570.1986 517385.5131 444286.5174 593365.4077 558343.7562 418745.0109 463550.6223 658795.0902 661677.2776 510095.5575 460593.0106 PG(34:2) 1369926.977 1232489.268 1081747.313 1056931.518 1423684.768 1459705.526 1479443.938 1367969.569 1376970.346 1393290.731 1203763.592 1315406.631 1335013.133 1160100.869 1117368.242 1110921.697 1220863.791 1386941.492 1366479.42 1095178.102 1344121.52 1136324.611 1196101.206 1067361.748 1262799.573 1475056.976 1244951.444 1199036.579 1334791.771 1399106.833 1314855.869 1035278.235 1183058.793 1211141.488 1370511.36 1252601.379 PC(34:2) 72795643.85 68827034.22 60405182.94 59295751.31 77448403.8 69807440.88 64213429.62 64073546.08 73221149.35 64959403.73 70542156.37 65641660.92 89599028.88 83272534.89 82083317.12 74851350.1 57488932.85 60696825.98 52209366.37 41540318.91 88276873.53 80025593.57 72962505.61 71006399.57 85244338.81 77702332.91 69175335.03 70506688.39 63676010.36 63378490.83 52604832 47780940.16 58340842.81 64130576.8 61367137.53 57418879.95 PS(34:2) 381764.7979 277640.7146 326384.7428 266562.6093 338131.5305 297444.0551 346480.5833 273873.2307 431514.9686 350470.3439 368861.8819 322394.7526 323467.0164 421627.1237 357695.6612 293442.3597 344437.5243 478227.3704 307338.953 229068.5208 437281.8342 290695.1445 372385.6862 254281.5256 405621.3891 348214.4343 297398.0019 330843.751 413495.4458 334321.4556 339512.4072 308615.9733 372097.2526 339997.4909 321175.8402 279485.8168 PS(34:0) 768348.2653 824342.3795 597596.9129 649290.8299 891531.3356 943028.1357 761608.3928 725517.3825 967081.4275 820804.2166 906873.526 740699.1928 884320.5479 783599.3609 926014.4647 716596.5447 805383.5031 1030904.671 691463.8439 461740.6862 830124.5943 853391.5682 674110.1523 566350.2878 868131.0388 826116.8882 700180.5966 839965.7721 854936.4452 781877.853 672810.3662 500034.4416 695917.1592 995846.9768 913257.4299 748168.8897 PG(36:4) 522996.6911 567187.8238 542199.1188 451993.4282 770499.4101 758942.7759 793115.1045 681532.8094 725619.1322 641893.0307 641447.1878 694477.632 619125.537 612068.5106 563200.7405 502321.7747 849343.9645 751045.2658 749510.1201 593439.8134 538599.5862 514354.1648 598988.6584 457179.2584 526440.9496 577835.0483 549401.9408 533149.5013 726289.9671 645776.9064 717000.0505 742588.1621 636608.7022 653851.2498 620858.1336 651402.8107 PS(O-36:3) 1033863.546 887884.1596 833594.8433 830073.5219 868909.4454 731299.8907 824301.7014 715151.112 1024750.52 965144.3287 944956.5884 897999.6199 1063051.237 1001770.407 989031.1431 883893.5003 480940.359 725917.0837 667994.208 431248.3468 1175728.884 1042529.124 969022.4216 1002378.849 1218696.036 953973.9374 873370.2997 938765.4743 746242.9293 681934.7289 628455.0774 383164.418 520684.6096 782572.7379 686414.6575 536606.3327 N-(2-hydroxy-tetracosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine 10517660.47 13500295.06 10103910.67 9108769.711 10255666.91 11175818.45 10037616.36 9495685.955 10947278.55 9213776.73 12010734.01 8260444.76 16746580.32 16075197.77 15730608.41 14122590.32 5759860.104 8712536.692 6494592.828 6159903.854 14772076.41 14632074.07 14078490.65 11783655.74 13743158.3 12612386.27 11447111.22 11394348.35 6819495.236 8085199.331 3784390.222 4504905.923 6286444.016 7990485.96 9265584.386 7842141.636 PS(O-36:2) 8093197.539 8660701.528 7526561.815 8627077.694 6985252.428 7930429.327 8028472.644 7699837.692 7397783.029 7995666.922 8960537.621 8055812.487 9771554.057 10115927.07 8574571.641 9165615.388 4398472.037 7213822.795 6430602.027 4525568.018 9451985.589 9606481.009 9050449.927 9059857.861 9031483.248 9445922.155 9343302.373 9260478.983 5387696.971 6183588.855 6733285.425 4031346.534 5018444.216 6607548.55 6686825.995 6666929.123 PS(O-36:0) 273302.0842 431119.3955 265782.164 254263.8885 267739.159 271840.1118 299731.1828 272136.7425 368830.5911 330195.8319 420007.0587 312902.3709 450108.6789 350241.9099 356064.1498 333645.9215 157310.9772 308004.9923 273375.3738 177042.4822 481494.856 328757.1609 364092.4257 337208.1921 449944.4845 464178.6159 311635.3922 455507.795 198652.2816 350589.2007 267013.1848 158084.3528 181454.8054 334455.4582 300663.8117 197151.2395 FAD 136456.3509 136352.8578 115901.048 121416.3784 144628.7776 123716.9234 136145.059 129338.0738 126340.7441 134439.2604 122737.7694 124922.9897 108101.5026 119561.7083 108545.5486 95461.83394 178506.9903 168343.5131 154698.7636 189871.4157 120165.7062 131237.2943 120679.8879 106858.5593 146742.2708 155469.4465 131226.4275 144251.6151 177004.3005 186020.1724 160168.3861 176639.7974 138916.262 144364.5519 144897.2608 128022.6743 PC(36:2) 26231971 28889627.47 23949941.68 23570698.99 28343961.9 29042980.92 27043600.58 27197066.44 25781645.68 24838516.28 29044545.83 25808503.8 37860181.02 34712736.18 36599615.42 32945747.66 15149823.97 21871209.15 17397456.61 14080747.4 35755648.52 31138243.42 31223071.84 29215175.27 33873103.93 30993205.31 27803552.51 28651888.55 17976038.74 21737178.26 17926592.8 13132907.4 19761678.28 25564894.26 24652808.3 23528727.22 PS(36:2) 1376344.447 1367335.819 1121799.321 1002768.721 1612319.767 1585377.199 1353737.639 1455109.478 1652853.081 1356807.429 1426154.636 1294518.042 1610711.052 1918863.246 1474297.366 1445547.938 1155395.208 1447835.856 1159428.215 744924.3477 1384059.026 1311442.285 1243128.231 1169722.775 1520491.02 1381675.833 1275258.747 1210104.667 1326864.826 1401066.638 1153712.698 891911.9655 1129776.384 1399725.207 1309082.342 1151881.146 PS(36:0) 2239576.441 2637197.904 1833687.614 2015892.266 2746477.855 2838049.044 2656102.441 2612662.468 3065829.586 2672792.356 2954572.114 2515128.996 3266775.038 2563848.842 2757966.649 2293437.843 1644159.86 2955603.11 1945600.045 1240983.852 2708668.676 2517327.544 2515197.44 2369444.514 2603557.302 2507646.497 2046751.77 2597087.136 1986803.249 2301223.921 2039794.664 1185174.774 1688455.9 2573348.123 2860477.7 2099064.113 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 842445.1071 854943.8075 760739.9812 898818.2428 790045.8385 831965.5226 897530.8475 879671.0995 752727.6058 743819.1542 771183.1076 792632.2902 1333523.572 1349783.863 1105898.406 1227776.641 580788.1517 711747.7835 724232.9203 515680.4375 990119.5202 1105837.365 1002890.36 931445.6403 1082715.19 1048218.304 1099805.117 1056758.72 638707.6002 584683.4314 636444.0525 502708.398 553903.7354 663512.2445 705132.9426 844319.85 PS(O-38:4) 699958.2221 820875.4748 726372.595 693158.7232 686495.1032 780194.4382 905635.7629 866237.2358 708453.2144 771354.3038 837530.8032 808686.5471 952450.0936 973654.8733 939056.7657 1044750.777 453981.4215 747117.2568 650246.2469 444667.3652 866223.5095 881201.2887 889615.6867 965340.6955 899328.657 880901.2332 888259.745 895766.0637 548278.3869 646141.005 609723.0741 507736.828 499993.936 572906.8333 674296.5616 688139.1581 PC(38:6) 43009580.36 40373044.11 34991565.46 33142623.34 42869662.35 39305018.59 36549871.96 35720679.66 42289257.56 37792149.87 38049831.13 35238063.3 48098086.19 48254558 47006751.21 41838332.16 33787634.6 41118292.88 31914463.63 28178032.19 50281422.48 43339873.36 40815520.1 36725098.11 48506227.44 45220166.82 40000938.76 41922352.77 37527976.03 38888084.3 32885034.14 30436145.92 34937637.06 39630453.11 35906499.09 34142679.4 PS(38:6) 317937.5845 321559.3756 324800.6938 310961.0966 321400.455 312668.7904 350772.0167 338239.6284 332449.7698 378803.8476 359722.8317 296579.9942 350297.4541 358603.2855 295974.3597 361084.2021 347198.0697 315849.506 391286.8054 219152.3367 285974.7636 364244.4472 323914.52 385911.613 324703.2442 311660.1926 337096.8768 318365.9384 300042.798 310894.3093 313513.786 305216.8757 296732.9688 364256.3078 294130.4324 345520.333 PC(38:5) 36301709.88 35935747.96 31088661.87 28446179.63 35569087.11 33768766.15 33320615.93 30726071.33 34438161.1 31525533.16 35075904.74 29923782.62 42183599.17 41572629.32 39820069.47 37086885.06 24882828.36 31147435.49 24326918.94 20507228.88 42538377.55 37390728.88 38519344.01 33462555.11 41170582.21 39283163.18 33758393.28 36493737.82 26766647.37 29291038.86 25794125.9 22572836.29 28327154.35 32527382.14 29438579.63 27346206.05 Acetyl-CoA 216702.2847 194811.394 130773.5168 157961.1225 213219.3719 219747.0314 193112.3489 179175.5366 175641.7247 170660.8326 132069.1563 144863.0842 149916.191 166046.5878 150784.4062 161796.8372 196611.2232 187445.2392 140712.1767 189376.6287 189380.0942 180158.4426 176675.5577 160157.2955 208062.4878 184535.9108 200627.1455 159119.3474 236613.7864 218453.9535 183024.1822 215554.5093 230301.0409 210847.9089 191831.0942 164506.7802 PS(38:5) 309710.3999 344893.9195 345017.6655 246971.1727 486854.4102 380217.8884 337089.305 329318.2995 365692.2258 362048.2974 320487.8178 332998.9513 498806.1689 391573.5944 413706.08 448623.7059 289186.7805 333681.6274 327465.9281 210559.4504 474763.2666 345274.0539 398795.2317 346751.2072 478381.3368 333924.4921 344409.6185 272013.5743 345233.0442 352669.3559 285293.4248 224656.6141 301143.5187 376527.7852 331327.27 270299.7456 PC(38:4) 26352528.49 28464128.58 23820530.15 22132955.92 25826048.46 25990770.88 27461902.92 23799616.13 23747038.46 23022698.08 27245901.62 22739749.6 33237329.11 32298912.73 30360376.85 28484156.41 15831266.05 22166153.67 17423752.8 13538895.32 33665303.5 30400100.79 29157588.16 25005702.73 30004664.98 29709609.72 27896365.47 30134721.85 18131780.78 21135563.12 18707866.85 13632382.86 18128928.39 23110169.2 23212018.64 21252453.02 PS(38:4) 723766.6037 641860.2338 698480.1434 730335.7752 584387.9796 650109.745 670499.9444 703969.5433 598720.9898 679029.9234 718529.7212 725187.6068 877202.3839 848419.615 840126.7209 924429.4031 450544.2912 704314.5411 567405.9181 406004.2621 753458.6378 804015.2818 786474.1171 708098.8318 707628.5277 741786.196 772468.5396 726028.7046 535716.6403 560207.2703 561460.132 399282.9965 521254.5355 542777.7738 553729.356 574166.2146 PG(40:9) 44359.99481 43362.58933 59348.0076 48155.30901 93603.36374 82181.38058 92173.49348 62848.98531 100296.9723 79508.86557 66545.6426 92086.60512 104474.3084 115261.1892 92960.9855 81983.64569 86853.26983 93518.67871 68836.24043 60102.86346 84745.87585 70387.51395 72302.10189 52984.40653 134868.6248 90813.29199 101763.8897 90475.3902 108527.5117 66692.25217 65677.26119 56406.08376 71659.47653 77877.54131 80023.81329 65089.18268 PG(40:8) 194475.6387 162906.0304 171667.884 153271.7309 178579.4122 217788.4356 179153.2877 160908.0207 195692.504 182620.6625 187322.929 185836.4581 186137.5117 200701.2321 197343.2009 193173.6761 217562.7519 233180.3575 226474.5957 178012.5258 186713.0919 190510.7518 138988.0565 128372.799 218324.1981 232957.8829 164845.3046 198599.7673 189773.0612 233521.4484 208006.854 193254.2342 186486.4617 153354.132 149503.1095 173311.2631 PE(42:5) 2433827.897 2000684.283 1496362.49 1885552.144 2217708.033 2164460.718 2097655.278 2455566.495 1875601.511 1874657.075 1838120.067 1279252.578 2631870.082 2951788.856 2088497.351 2030873.137 1292677.458 1686735.711 1339412.164 1208036.723 2322081.77 1934099.66 2586448.027 1925321.175 2878893.737 1573921.795 2155731.095 2029287.624 1409908.181 1805336.956 1593659.229 1227284.163 1576250.075 1887916.577 1883414.748 1871952.278 PG(40:6) 491563.8943 517196.6683 540731.1033 475579.6616 666721.676 668650.6993 657393.1684 541789.2719 658726.1314 532672.6682 623282.3999 618765.2275 656181.268 568736.5436 597527.6073 509527.0892 515354.0785 614891.5766 608284.821 404891.9816 531586.8187 469955.2411 564713.4465 538764.9643 555884.7892 592680.6668 565590.8534 603569.367 599779.7004 599535.6783 525714.5198 424287.8722 475751.3014 532210.3136 563410.6809 504524.669 PE(42:4) 1429772.313 1307322.261 1287044.264 1218273.966 1674819.905 1560477.362 1263832.952 1306696.635 951215.3768 1017196.383 1646362.084 890056.3353 2098163.815 1814177.317 2042249.804 1561732.042 666024.0825 1156954.296 841579.0505 746133.7195 1840109.819 1705398.567 1534058.828 1152911.02 1655993.08 1700786.266 1461218.686 1440973.577 917569.3723 1018593.782 809582.7819 668781.3906 860721.5858 1456100.833 1126818.974 1189799.376 PG(40:5) 568368.363 630952.0063 565020.1159 617037.2536 666896.9751 702370.1624 703970.8932 713505.7733 813081.6682 797767.4977 773148.5887 661805.3514 769412.2877 816772.8545 733178.552 650409.6901 488912.3174 726628.694 655544.9812 449985.4674 639237.1967 638631.9597 664552.7079 655790.8387 664801.045 699307.7067 632025.2066 659445.1672 619831.0058 699342.1828 586415.999 417858.2719 462535.7892 534119.7977 686203.9126 665327.6624 PG(40:4) 641064.6093 774882.1628 725526.1072 637802.8688 891928.5396 851293.4969 820344.3032 941832.297 871028.7509 958622.4236 878310.7482 872210.6458 1045365.978 825130.46 758130.8634 822899.0937 502471.502 871705.1775 751380.7941 433672.1959 785474.4253 800331.4665 755503.2111 689786.4953 797083.7943 977482.6141 908877.4882 770522.6061 616608.2618 665039.3269 669801.1037 445155.2121 467282.758 689986.3142 702784.9012 701335.5286 PC(40:8) 28942308.59 27452806.21 23013812.95 20607142.26 29904220.31 26375831.55 24888205.49 22292994.13 32023141.28 28601569.15 26823825.39 23995842.66 34510020.19 35749882.06 30554970.55 26963106.6 27555898.26 28292880.5 23020783.51 20843212.94 36119355 30372896.89 28970441.13 23577342.6 34616763.54 31130244.61 26489175.72 26021590.47 29998237.5 28414826.7 25632787.13 23345832.74 25345595.67 26480508.05 24105706.26 21580199.48 PC(40:7) 31849964.12 32176280.05 28252708.18 25525129.23 33795653.83 30618689.07 28318722.81 26287403.57 31954669.36 28956633.42 30435681.21 26751403.01 38588764.45 39756773.74 37644433.76 30595985.12 25991545.97 30746672.3 25772024.48 21491563.68 38690493.01 34363681 33947396.76 27185013.17 36952411.58 36392197.58 31147618.18 30680783.96 29556249.72 30249458.9 26116099.96 21632733.4 26416084.12 27926704.53 26182933.56 24319784.67 PI(34:3) 230448.3101 247167.4585 170347.0462 238801.9856 218953.3748 182949.5344 228713.8075 225804.9818 221690.3925 218313.5531 220389.9781 115591.3838 198524.6205 227389.9809 211249.2332 195849.839 210778.6715 232138.5751 209628.6445 209401.441 222981.6658 265904.0838 227336.1507 238646.2812 214132.5091 198315.1757 260301.6355 229105.4637 241495.2714 235238.0953 239832.3791 209713.1453 172812.2929 179410.5686 178708.6409 270808.4408 PC(40:6) 31576857.37 32317851.87 25660992.8 25097327.03 34233443.8 30612069.41 28803130.62 27492012.46 30327159.88 29649307.43 29722359.37 25745531.14 39361939.37 40317611.67 33537480.16 32049407.48 20804196.45 28662872.61 22126111.99 18590830.46 38387304.31 33093894.75 33414194.58 27850868.76 35683714.65 34245354.21 29194364.77 28143777.49 24167107.45 24208895.9 22070747.33 18843929.79 23583736.46 26334667.92 27966381.38 24478440.88 PI(34:2) 2263004.831 2263566.769 2082973.194 2150585.843 2126934.748 2264926.225 2202090.249 2125832.43 2368604.076 2415800.811 2747462.161 2194527.569 2756108.394 2698079.897 2393478.849 2705404.28 1812860.951 2398264.095 2084751.889 1491827.843 2593797.486 2414308.988 2260687.326 2344158.122 2443466.607 2381723.291 2250828.991 2668869.054 1990692.915 2251539.908 2026441.427 1499329.555 1473838.896 1745766.341 1811287.548 1710880.974 PC(40:5) 17979328.34 19926012.83 15454631.96 15132121.6 18614143.39 19277616.4 18953465.71 16172535.65 17443539.83 16800150.5 18864903.49 14278845.17 23180924.18 25056402.81 21975291.52 18739817.07 10007957.7 14652700.72 11073086.67 9097991.249 21246529.3 20298121.89 20682315.25 15928155.92 20112948.23 19087813.25 17461008.11 17791174.3 12106055.3 12296559.77 12384479.75 8531920.408 11807815.24 15420669.08 17223400.66 13806517.17 PI(34:1) 1908863.153 2012951.185 1824674.157 1973961.085 1774054.97 1912306.001 1834985.908 1861642.192 1860559.204 1911411.411 2038791.496 1929410.912 2211480.743 2397459.576 1929510.385 2182020.36 1151253.983 1802798.504 1553339.9 993991.8236 2244830.598 2136811.411 2017115.633 2247653.659 2311526.33 2369056.647 2090590.834 2228419.242 1267681.323 1637698.602 1674513.684 989672.3147 1241779.638 1543652.61 1654213.667 1724310.351 [GL (22:5/16:0)] 1-(5Z,8Z,11Z,14Z,17Z-docosapentaenoyl)-2-(13Z-hexadecenoyl)-3-(6'-sulfo-alpha-D-quinovosyl)-sn-glycerol 74781.38862 42810.29778 75168.07217 39287.12085 67006.65269 53383.54134 47466.24292 61122.42082 58309.9052 50738.3832 0 41305.575 145435.7839 130251.6365 85614.94883 122797.5545 38195.07211 43674.15938 36133.32462 37219.91559 67715.33967 103166.5235 53677.35771 69100.65497 88524.05008 81513.96281 94204.62677 75926.38891 78431.12521 49337.64505 29305.44853 36164.47962 64671.87477 51640.04219 49470.99542 41207.10617 PS(40:4) 502175.1108 603084.2287 412486.6513 424919.7421 675448.0435 627059.9483 572990.0677 561142.8673 820052.9893 652354.0826 694036.9817 595070.1849 700531.8602 646223.5154 627550.6753 522368.576 404941.6085 694761.2586 546383.4448 303801.3424 629796.5073 642484.9507 486512.6546 467246.1453 613325.6152 561828.4146 462285.1519 569147.5828 517574.3654 515365.1536 465848.1359 306892.9765 414956.7074 686299.9167 574742.7216 538450.9583 PS(40:3) 548039.9067 485548.8868 434520.1831 426310.8807 667403.5506 629790.5493 542617.8405 549203.7074 779614.9525 584644.1349 740583.9119 548262.4386 633998.6095 662707.1056 629499.1807 542724.0868 363130.6151 679001.2892 463079.3118 254938.1314 572862.0054 514951.2187 463706.9891 438261.7979 555301.6749 579129.0882 431271.7919 589050.0512 484280.2714 511674.7241 428817.2869 266050.8722 310808.3554 636726.3779 585827.4367 396789.0544 PS(40:2) 548606.2401 616383.7953 453433.3263 474757.7087 807905.2039 664034.8917 575311.9558 547651.4686 705477.3102 647459.8212 895175.649 615090.0437 813513.3724 840223.4823 839359.4187 631449.3957 337099.3628 735315.2435 448384.5504 288732.9166 671579.2551 607808.5879 567899.0317 510227.9499 684707.1477 748442.8747 567403.8279 641686.9164 499726.8198 510046.6698 462640.2021 214127.2037 359062.5319 618014.9634 748973.2358 443813.0089 PC(42:10) 3348042.493 2975920.62 2327039.696 1274612.043 3214162.811 3024611.724 2722711.874 2725806.105 2961253.857 2438238.813 3089891.177 2297686.591 3082465.207 3155250.468 2719152.418 2674713.291 2391320.925 2400674.476 2139988.055 1893863.026 3634806.014 3832139.57 3766354.177 2798313.507 3411899.002 3712784.782 3554113.887 3491857.418 2951965.642 2203290.565 2406838.006 2497473.288 2316399.891 2505520.962 2507337.017 2443457.15 PC(42:8) 10254200.73 10458313.68 8231861.414 8485453.205 9255980.399 9052356.479 8033012.099 7694863.645 7775923.945 6958075.061 7039830.74 6618606.222 10294454.79 10112758.9 8736597.832 7847555.689 6077900.539 6583860.079 5720268.886 4619790.044 12620052.88 11707586.74 10245924.29 8519522.633 11146552.89 10669501.88 11350070.96 9721422.295 6552867.283 6260726.374 5718016.009 4937121.949 6966043.03 7664369.943 8235911.325 7331471.574 PI(36:4) 847535.7539 841372.0945 702023.7498 730296.2368 806076.5082 695419.1117 722230.1083 834011.1295 807421.9768 857214.3735 923648.1964 882856.5861 1032176.248 989417.0495 845232.4314 949970.2802 738810.0604 921237.9707 815070.989 576528.0617 956273.4842 862419.3747 874395.8139 839896.6154 938409.9391 966024.6915 889852.6188 974574.123 777405.3685 711602.7657 838992.2654 582783.7802 667127.2921 767949.2831 706682.2258 708589.8096 PI(36:3) 818623.5118 802126.0789 804811.173 799598.1147 878174.0055 976358.2194 804699.7918 860796.3692 839967.6553 844203.5537 946643.5681 883937.9609 951986.3041 982136.0101 894022.1255 874483.3429 560205.3205 804434.6238 718404.3253 596901.254 851407.2508 863687.984 918785.8408 980075.6868 893779.1375 894731.9497 952572.5674 956779.4089 743933.0148 747690.0352 845937.4726 578675.1819 591101.3222 785108.1462 717280.8856 751476.1266 PI(36:2) 9004780.191 9533029.437 8268921.059 9259679.372 8486797.723 9524502.446 9224252.343 8947181.443 7754928.884 8775471.466 9395870.012 8011206.858 9857577.937 10427910.34 8842749.252 9724510.492 4177140.246 7419584.651 6541625.356 4595064.953 10404059.96 10882082.67 10702356.12 10055678.31 10114556.15 10580962.6 10037655.83 10290596.2 5188155.933 6069699.196 6163012.755 3574348.699 5387896.876 7544948.718 7571128.323 7503712.6 PI(36:1) 4750637.55 5357947.839 4642846.955 5536798.993 4246277.185 5559546.934 5197166.366 5627587.673 4111022.971 4138016.767 5638772.361 4326886.425 5915827.703 5779711.563 5258026.154 5627229.94 1783977.763 3790788.45 3115165.768 2455253.255 6030398.048 6416794.6 6186357.134 5957211.064 5232264.863 6127069.341 5832199.194 5908630.008 2255891.586 2802123.83 3117088.097 1766606.598 2771200.378 4000839.216 4387497.897 4218523.754 [PC(22:6/22:6)] 1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 4741519.537 3914751.313 3383930.815 3123198.471 3871619.927 3226741.53 3530788.741 2742147.175 3406976.75 3334787.837 2736982.392 2513556.94 3585725.537 4019706.514 2910445.925 2810566.131 3383909.923 2710233.206 2548264.005 1816455.309 4838014.791 4518690.832 3865305.565 3847102.977 5259692.604 4117837.738 4523884.299 3935084.485 2905107.392 2742812.502 2810291.632 2408174.778 3048710.233 3287628.309 2989202.783 2425038.066 PC(44:10) 5099829.996 4789861.337 3947000.596 3639811.903 4473947.193 4228402.881 4350090.531 3445794.798 3854732.521 3854028.529 3330853.337 3548663.189 5134685.796 4599132.515 4198365.046 3378152.981 2475150.015 3269781.189 2673881.922 1861714.634 5819649.503 5729827.077 4915767.266 4299949.886 5475404.189 4893191.114 4110724.048 4745593.463 3156221.749 2726873.39 2504635.838 2111426.646 3697695.932 3808160.345 3781524.048 3554939.236 PI(38:6) 756991.234 735010.5052 664288.2314 709762.84 731194.7189 727204.8859 693211.842 689019.1205 741741.8345 741174.0803 911878.1586 775105.2673 807124.3691 807522.2148 687509.7708 760983.2155 545269.3862 768312.2258 719192.3056 528193.7694 777597.9843 753154.8819 735901.8671 790468.2191 737065.7453 767857.5708 750248.7593 776238.2107 641664.0063 616500.736 595360.6237 554382.609 534552.2829 654033.5155 635165.7226 700544.7173 PC(44:9) 2598799.826 616576.6515 1834773.903 1792882.969 2168544.205 2248567.729 1934046.202 1785730.373 1981916.228 1955868.868 1715048.073 1494720.476 2302706.289 2180068.942 1961020.101 1732995.536 1316854.061 1457670.852 1271688.725 960568.7448 3225364.265 2689923.79 2671694.358 1949530.487 2839125.762 2521941.485 2538894.86 2859064.836 1443129.87 1499293.162 1318498.087 985864.502 1373139.068 1986452.117 1743897.5 1462672.302 PI(40:8) 209226.1019 229045.2905 201197.633 198096.5087 236180.9845 246614.8404 256645.4712 268719.9815 258559.7649 241976.6061 232135.7972 279507.5911 313960.6334 299110.3132 226726.1047 367914.6082 226994.1524 308405.4899 229781.944 169815.9488 320971.2373 248863.6816 242843.4225 251461.2118 212464.817 285584.506 309025.0034 286297.3587 244957.6144 196632.0404 218451.1995 203393.4867 199238.135 228791.4948 129631.5894 279270.1941 PI(40:7) 591389.8831 717069.258 509287.834 625366.4319 530084.0374 621237.0866 656027.3455 609035.3421 543946.7034 604449.2261 664753.0029 500217.2298 720431.529 749897.7316 687014.9099 655754.2414 374835.2664 595581.5443 582356.0237 375212.9027 704790.5365 786965.8887 716735.5912 560341.8985 686829.699 675658.2378 732294.0934 647422.3586 455168.7694 484806.8934 501973.296 392503.3202 441728.559 509844.6692 539857.5835 542382.6634 PI(40:6) 2418408.47 2858810.497 2401329.757 2691898.403 2514516.357 2986563.433 2776787.108 2751565.238 2307563.344 2517781.752 2809614.032 2408139.965 3062621.102 3066153.05 2721912.319 3035324.864 1276159.717 2330780.35 2169068.774 1385505.058 2908644.031 2872581.539 2852493.092 2844160.8 2813293.808 3157071.039 2942417.355 2945935.879 1621630.662 1800396.549 1928058.304 1199048.108 1745992.916 2163515.711 2561947.507 2543727.341 PI(40:5) 3316409.916 3743696.649 3296930.111 3543240.68 3341013.271 4045369.399 3858441.946 3896197.819 3200113.286 3266133.105 3800306.76 3359102.368 4161948.471 4559077.292 3769495.761 4448997.779 1623056.272 3035889.815 2335187.872 1846885.635 3889263.253 4024749.193 4000962.477 3905712.791 3667386.059 4102756.467 4148131.994 3998987.31 1913053.23 2399276.472 2498006.252 1366086.07 2142202.602 3081766.935 3253040.148 3402939.472 PI(40:4) 3433167.935 3970135.432 3581692.828 4029787.343 3204996.206 4409192.268 4158181.578 4192253.924 3044011.018 3336236.977 3893721.906 3279163.815 4527608.536 4934833.763 4008743.511 4193920.618 1284912.277 3088860.506 2711338.102 1804004.211 4298821.133 4404502.783 4412350.848 4082827.239 3927068.99 4644982.055 4424556.903 4439231.818 1798743.734 2338037.074 2421133.152 1197523.393 2234857.237 3047935.825 2993717.777 3477535.567 PI(42:9) 335465.9743 343158.6031 318313.5053 314213.1844 329777.3661 361613.8312 421713.7777 342266.5293 295281.1726 308929.9378 291037.6883 293280.9356 424613.6393 390680.7608 396136.528 443831.3757 189023.7986 280259.7886 281666.418 182270.2931 367790.7149 372373.1251 396836.4957 342154.5653 431837.8588 419298.1285 414761.8609 408856.2619 253302.7945 246995.8821 239966.8089 215667.737 262924.5521 283315.8426 306579.5454 368322.8931 PI(42:8) 405653.8393 439875.0729 365646.6462 352714.633 381418.5076 405206.9451 398853.712 424500.0501 351148.0602 353432.0491 381159.5162 337997.3647 594081.1078 490126.3606 451753.888 560697.9808 249729.1026 311596.7803 339493.1323 272010.8363 465639.2563 515491.4402 427482.8916 471172.925 485187.8882 465536.4771 476328.3124 515267.5651 224992.8601 254900.0325 251630.3476 200587.5799 281557.9294 308574.2334 393163.4751 386541.1097 PIP(38:5) 139956.153 125391.4224 161519.3181 188316.8703 157146.0307 150740.4651 205080.9978 189696.572 73165.26145 121441.1453 179743.5569 136164.5291 441609.2341 627252.0154 569814.8591 609784.419 36995.52627 101218.4155 130825.2524 112205.4891 90217.00572 188382.5254 261286.9214 229614.0517 193239.9099 175132.7306 204704.1083 196336.8865 23478.67408 76115.08565 164811.1008 0 25338.41046 55678.54106 71395.8728 93575.4247 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Mass RT confidence 3-Butynoate 84.02111263 13.4514614 6 4-Aminobutanal 87.06838085 10.52431444 6 Pyruvate 88.01607488 8.509418167 8 Butanoic acid 88.05241741 7.629260873 6 L-Alanine 89.04769649 14.55278982 6 Oxalate 89.99539138 18.55511952 10 (S)-Lactate 90.03174798 9.84884931 6 Glycerol 92.0473633 10.30574969 8 Furfural 96.02126157 13.46623049 5 Dihydrogenphosphate 96.96894133 13.93294911 5 N-Methyl-2-pyrrolidinone 99.06839698 7.652147863 7 2-oxobut-3-enanoate 100.0160297 7.580669569 5 Acetoacetate 102.0316736 7.630686597 6 2-Oxobutanoate 102.031709 14.68679341 6 Succinate semialdehyde 102.0317186 12.85961193 6 3-Methylbutanoic acid 102.0680864 7.572124968 5 L-3-Amino-isobutanoate 103.0633185 13.32551199 6 N,N-Dimethylglycine 103.0633279 11.86685251 6 Choline 103.0996812 20.09948554 10 L-Serine 105.0426098 15.82454848 8 D-Glycerate 106.026652 12.15826555 10 Hypotaurine 109.0196936 14.8342105 8 2,5-Dihydroxypyridine 111.0319933 7.502274665 8 Hydroxymethylphosphonate 111.9925638 14.51808335 5 Uracil 112.0273136 8.309051458 8 Glutarimide 113.0476738 4.829980071 5 Creatinine 113.0589189 9.411687414 10 2-Hydroxy-2,4-pentadienoate 114.0317566 14.62741816 6 N-Methylhydantoin 114.0429785 8.684192812 8 Maleamate 115.0269598 7.640972357 6 L-Proline 115.0632905 12.44448735 10 3-Methyl-2-oxobutanoic acid 116.0473551 7.628541277 6 4-Hydroxyhexan-3-one 116.083763 4.53712794 7 Guanidinoacetate 117.0538244 15.67506178 8 Betaine 117.0789352 10.89589532 10 L-Valine 117.0789651 12.08877714 10 Succinate 118.026665 15.5607996 10 5-Hydroxypentanoate 118.0630047 7.636688398 7 L-Threonine 119.0582645 14.34806815 8 D-Erythrose 120.0422412 13.86209748 7 4-Hydroxybenzaldehyde 122.0368144 7.581099635 5.5 Picolinamide 122.0479905 7.608767391 5 Phosphonoacetaldehyde 123.9925349 13.93177277 6 Taurine 125.0146844 15.29740915 10 2-Hydroxyethylphosphonate 126.007968 13.91826016 5 Imidazole-4-acetate 126.0429439 11.55292113 8 5-Amino-4-imidazole carboxylate 127.0382171 8.546734431 6 2,3,4,5-Tetrahydropyridine-2-carboxylate 127.0633213 12.73375576 6 N-ethylsuccinimide 127.0633392 4.806972459 7 5,6-Dihydrothymine 128.0585967 14.46055621 6 3-Isopropylbut-3-enoic acid 128.0837541 4.519040636 6 4-Oxoproline 129.0425917 9.947568855 8 L-1-Pyrroline-3-hydroxy-5-carboxylate 129.0426334 10.35452861 8 (R)-piperidine-3-carboxylate 129.078928 10.69411656 5 N4-Acetylaminobutanal 129.0789529 7.594727513 6 L-Pipecolate 129.0789833 11.97359316 8 Tetraethylammonium 129.1517712 15.53129208 7 (S)-3-Methyl-2-oxopentanoic acid 130.063064 4.540277221 6 FA methyl(6:0) 130.0994372 4.458495651 7 N-Acetylputrescine 130.1106227 20.61711598 8 5-Aminolevulinate 131.0583487 14.23651161 10 Creatine 131.0694364 14.38208479 10 L-Leucine 131.0945973 10.63208331 10 (S)-2-Acetolactate 132.042317 14.78260038 6 L-Asparagine 132.053519 15.28448979 8 FA hydroxy(6:0) 132.0786294 7.547639465 5 Ethyl (R)-3-hydroxybutanoate 132.0786579 4.574220641 7 L-Ornithine 132.0898764 21.73307973 10 L-Aspartate 133.0375503 15.09403737 8 3-nitro-2-pentanol 133.073877 7.638032904 7 (S)-Malate 134.0215426 16.56165621 10 Deoxyribose 134.0579635 8.976890896 8 Adenine 135.0545176 9.169066034 10 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 136.0372715 12.5807036 8 Hypoxanthine 136.0385124 9.980744376 10 Urocanate 138.0429157 10.9968507 10 Sulfoacetate 139.978006 18.72985513 5 Acetyl phosphate 139.9872981 17.00823578 6 Methylimidazoleacetic acid 140.0585987 9.355620332 6 Carbamoyl phosphate 140.9828882 15.01047463 6 Ectoine 142.0742153 12.51827603 6 FA (8:1) 142.0994379 4.369971367 5 Vinylacetylglycine 143.0582878 9.187242392 7 4-(Trimethylammonio)but-2-enoate 143.0946531 10.29038942 5 2,3-Dimethylmaleate 144.0422116 14.34633247 6 FA ethyl(6:0) 144.1150216 7.402282626 5 FA (8:0) octanoic acid 144.1150323 4.288328596 8 2-Oxoglutaramate 145.0375157 10.7860304 6 6-Amino-2-oxohexanoate 145.073905 12.83824923 6 4-Acetamidobutanoate 145.0739297 8.758472808 10 4-Trimethylammoniobutanoate 145.1102591 12.7713756 8 2-Oxoglutarate 146.0215493 16.15699306 8 (S)-2-Aceto-2-hydroxybutanoate 146.0579258 14.50305653 8 L-Glutamine 146.0691081 14.92638116 10 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 146.0943128 4.529651852 5 D-Lysine 146.1054635 19.32676896 8 L-Lysine 146.1055147 22.34727881 10 L-Glutamate 147.0531828 14.69152425 10 O-Acetyl-L-serine 147.0531886 10.87965612 6 L-4-Hydroxyglutamate semialdehyde 147.0532076 11.21731742 6 N-hydroxyisoleucine 147.0895332 11.86797275 5 [FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid 148.0194006 7.588689692 6 D-Xylonolactone 148.0372104 15.59480299 6 Cinnamic acid 148.0524262 4.344392535 7 L-Methionine 149.0510856 11.23032966 10 N,N-dihydroxyvaline 149.0687715 11.0450926 5 D-Ribose 150.0527796 14.63813333 6 Phenylpropanoate 150.0680886 4.540624096 6 methiin 151.0301238 10.50796506 5 Guanine 151.0494291 12.12655521 6 Xanthine 152.0334647 11.47255889 10 D-Arabitol 152.0685328 12.81600152 6 Dopamine 153.078974 7.466095977 6 3-sulfopropanoate 153.9936154 17.06567763 7 Hydroxyacetone phosphate 154.0031021 13.91172074 5 Propanoyl phosphate 154.0031687 11.73156745 8 Imidazol-5-yl-pyruvate 154.0378277 10.6604621 8 N-Methylethanolamine phosphate 155.0346039 14.57395339 6 L-Histidine 155.069499 14.38057388 10 3-(Pyrazol-1-yl)-L-alanine 155.0695424 15.83200878 5 Orotate 156.0171526 10.49788573 10 4-Imidazolone-5-propanoate 156.0535436 11.19200606 6 [FA oxo(8:1)] 5-oxo-7-octenoic acid 156.078571 4.584886612 7 FA methyl (8:1) 156.1150952 4.266617772 5 Homostachydrine 157.1102903 9.448624321 5 Allantoin 158.0439328 14.27657644 8 FA oxo(8:0) oxo-octanoic acid 158.0942843 7.550939123 5 FA methyl(8:0) 158.1306521 4.10517028 7 Daminozide 160.0846618 7.657077237 5 FA hydroxy(8:0) hydroxy-octanoic acid 160.1099065 7.560544907 5 Ethyl (R)-3-hydroxyhexanoate 160.1099408 4.549586608 7 N6-Methyl-L-lysine 160.1211464 21.75924395 5 allylcysteine 161.051121 11.18149225 5 O-Acetyl-L-homoserine 161.0687833 9.378635506 6 4-Methyl-L-glutamate 161.0688382 12.12116839 5 L-Carnitine 161.1051753 12.79486595 10 Methyl cinnamate 162.0680431 4.197728287 7 Deoxymannojirimycin 163.0843242 14.34206673 5 4-Coumarate 164.0473754 7.422285517 8 3-Methylguanine 165.0650629 12.284763 5 7-Methylguanine 165.0650797 9.352838234 5 L-Phenylalanine 165.079045 9.780105116 10 4-Hydroxyphenylglyoxylate 166.0265954 15.82348518 4.5 Phthalate 166.0266034 13.54414635 5.5 D-Xylonate 166.0476586 13.7114938 6 3-Methoxy-4-hydroxyphenylacetaldehyde 166.0629351 4.570728193 6 Phenyllactate 166.0629357 7.605896493 6 3-deoxy-D-galactose 166.0841265 11.06007715 5 Perillic acid 166.0994208 4.513476104 8 Pyridoxal 167.0581332 7.993537709 8 Phosphoenolpyruvate 167.9823661 18.0095001 6 Butanoylphosphate 168.0184799 13.92416469 6 Urate 168.0283023 12.79162325 10 1,3,5-trimethoxybenzene 168.0786873 4.55135508 7 Iridodial 168.1150199 4.380687349 8 Phosphodimethylethanolamine 169.0502858 13.93394963 6 Nalpha-Methylhistidine 169.0851486 12.61901982 7 N(pi)-Methyl-L-histidine 169.085174 11.89621748 10 Glycerone phosphate 169.9981209 15.08250167 6 Furfural diethyl acetal 170.0942518 4.544914489 7 [PR] Limonene-1,2-diol 170.1306905 4.139653253 6 phosphoglycolohydroxamate 170.9933937 15.10631312 7 N-Butyryl-L-homoserine lactone 171.0895452 7.592406873 7 decanamide 171.1623235 4.313940612 7 sn-Glycerol 3-phosphate 172.0136517 15.00576196 10 2-Octenedioicacid 172.0735627 7.53934199 5 9-Oxononanoic acid 172.1099543 7.482642387 6 FA oxo(9:0) oxo-nonanoic acid 172.1099615 4.483799976 7 Decanoic acid 172.1463215 4.007259419 8 N-Acetyl-L-glutamate 5-semialdehyde 173.0688364 7.629066275 6 5-Guanidino-2-oxopentanoate 173.0801595 14.17902075 6 cis-Aconitate 174.0164455 18.53734794 8 N-Acetylornithine 174.1004902 13.03573135 8 L-Arginine 174.11166 23.57304351 10 FA hydroxy(9:0) hydroxy-nonanoic acid 174.1255018 7.529714468 7 Ne,Ne dimethyllysine 174.1368588 20.82111802 7 L-Citrulline 175.0957568 15.73126746 8 Ascorbate 176.0320841 15.8731239 6 3-Propylmalate 176.0684831 9.3545283 6 D-Glucono-1,5-lactone 178.0478454 15.04905139 6 beta-D-Digitalopyranose 178.0841616 8.825907712 7 N-Acetylanthranilate 179.0582365 7.626362585 5 Fructosamine 179.07941 13.44204556 7 3-(4-Hydroxyphenyl)pyruvate 180.0422567 8.294137218 8 5-Methylthio-D-ribose 180.0455427 7.552674841 6 D-Glucose 180.0633827 14.66553955 8 D-Fructose 180.0633997 13.49446871 8 myo-Inositol 180.0634341 17.11458707 8 DL-Methionine sulfone 181.0410092 11.83301947 5 L-Tyrosine 181.0739621 12.83201058 10 3-(4-Hydroxyphenyl)lactate 182.0579246 9.280736188 10 Mannitol 182.0790392 13.73278329 10 Choline phosphate 183.0660533 14.57766195 10 5-exo-Hydroxy-1,2-campholide 184.1099123 4.489408742 7 3-Phospho-D-glycerate 185.9928811 17.28725732 10 7,8-diketopelargonate 186.0892428 4.54184567 5 [FA (11:0)] undecanoic acid 186.1619608 3.961969204 7 6-Acetamido-2-oxohexanoate 187.0845322 7.652526012 6 8-Amino-7-oxononanoate 187.1209164 7.583799965 8 N-Acetylglutamine 188.0798184 10.57369065 5 N6-Acetyl-L-lysine 188.1160931 12.30424957 8 Homoarginine 188.1273657 23.79186992 7 FA hydroxy(10:0) 188.1411891 7.483147464 5 N6,N6,N6-Trimethyl-L-lysine 188.1525561 21.07763012 10 L-2-Amino-6-oxoheptanedioate 189.0638707 9.592301581 7 L-Homocitrulline 189.111345 14.85028493 5 3-Dehydroquinate 190.0477479 11.09429222 8 N5-acetyl-N5-hydroxy-L-ornithine 190.095465 13.15518829 7 a Cysteine adduct 191.0253363 15.60441957 7 N-Acetylmethionine 191.0616087 7.627428691 7 Citrate 192.0270797 18.68569212 8 Gentioflavine 193.0738039 4.585365889 5 Ferulate 194.0578264 7.489376455 8 D-Gluconic acid 196.0582356 14.1277192 10 CysteineMercaptoethanol disulfide 197.0181725 11.34611102 7 N-Acetyl-L-histidine 197.080189 8.723153612 7 FA (12:1) dodecenoic acid 198.1621784 3.923763402 5 3,6,8-Trimethylallantoin 200.0909444 12.67726182 7 FA dioxo(10:0) 200.1049057 4.524718884 5 Dodecanoic acid 200.1775964 3.876710516 10 Ovothiol A 201.0573468 15.32990405 5 Capryloylglycine 201.136462 7.546259783 7 Caproylcholine 201.1730048 7.700236832 7 Diethyl adipate 202.1206141 4.489531205 5 Ile-Ala 202.1318902 12.18374304 5 Arg-OEt 202.1430389 20.89330087 5 Indolepyruvate 203.0582347 7.640472772 6 N2-Acetyl-L-aminoadipate 203.0795068 11.5023902 8 O-Acetylcarnitine 203.1158282 10.38969346 8 L-Tryptophan 204.0899867 11.35820705 10 N6-Acetyl-N6-hydroxy-L-lysine 204.1111027 16.33894306 8 Indolelactate 205.0738419 8.083135366 8 alpha-Irone 206.167009 4.05259421 5 Cys-Ser 208.0516879 16.69054675 5 5-Hydroxyferulate 210.0529235 7.582764147 8 Sedoheptulose 210.0740441 13.84709217 5 P-DPD 212.0085838 12.96213044 5 FA oxo(12:1) 212.1413725 4.082073554 6 Dethiobiotin 214.1318559 12.13962765 6 FA methyl(12:0) dodecanoic acid 214.193301 3.850730067 5 sn-glycero-3-Phosphoethanolamine 215.055858 15.41013174 8 N-Nonanoylglycine 215.1521356 7.527116272 5 2-C-Methyl-D-erythritol 4-phosphate 216.0400496 14.24256138 8 cis-(homo)3aconitate 216.0633021 16.54166736 5 gamma-Glutamyl-gamma-aminobutyraldehyde 216.110684 8.605952442 6 O-Propanoylcarnitine 217.1314201 9.079080101 7 Pantothenate 219.1107731 8.583994696 10 2-trans,6-trans-Farnesal 220.1827032 4.162530429 5 N-Acetyl-D-glucosamine 221.0900031 11.50041425 6 CAPS 221.1084943 8.761597101 7 L-Cystathionine 222.06745 17.08094721 10 Apiole 222.0892002 7.436210124 5 Rishitin 222.1620075 3.878631531 5 N-acetyl -D- glucosaminitol 223.1055938 12.78034594 5 Aspergillic acid 224.1524913 7.606023893 5 Carnosine 226.1067005 15.37225974 8 FA (14:1) tetradecenoic acid 226.1929808 3.816508329 7 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 228.0998502 7.534612661 7 (-)-11-hydroxy-9,10-dihydrojasmonic acid 228.1365888 4.537820291 7 L-isoleucyl-L-proline 228.1474212 7.550947449 5 Butenylcarnitine 229.1314777 7.680037656 7 N-Decanoylglycine 229.1678306 4.497980433 5 [SP (14:0)] 1-deoxy-tetradecasphinganine 229.2405697 7.537401459 7 D-Ribose 5-phosphate 230.0190944 15.83613048 10 Ile-Val 230.1629548 7.576492011 5 Isovalerylglutamicacid 231.1107074 7.70773174 5 O-Butanoylcarnitine 231.1470404 8.103847437 7 (3R)-hydroxy-N-acetyl-(L)-arginine 232.1172104 12.68267433 7 Ile-Thr 232.1423501 7.643029989 7 Bakkenolide A 234.1619253 4.01236883 5 Met-Ser 236.08288 10.50059839 5 Ile-Lys-Lys-Ser 237.1582971 19.36534146 7 HEPES 238.0982968 9.842432509 8 Dihydrobiopterin 239.1022883 9.995592691 8 L-Cystine 240.0237316 16.34662443 8 Hexadecanal 240.2453532 3.986376004 6 D-myo-Inositol 1,2-cyclic phosphate 242.0190702 17.46799584 7 6-deoxy-5-ketofructose-1-phosphate 242.0191999 16.26908733 7 Pentadecanoic acid 242.2245858 7.421092401 5 FA methyl(14:0) 242.2246524 3.791073907 5 Cytidine 243.0856022 11.65219148 8 Tiglylcarnitine 243.1471691 7.561206497 5 N-Undecanoylglycine 243.183466 4.381635506 7 Pseudouridine 244.0695258 11.81814553 6 Glycerophosphoglycerol 246.0504329 12.70290974 7 5-6-Dihydrouridine 246.0852938 9.871197063 7 N2-(D-1-Carboxyethyl)-L-arginine 246.1328967 16.67157039 6 N-Succinyl-L-glutamate 247.0691278 16.91522808 6 5-Hydroxyindoleacetylglycine 248.0795043 7.517889526 6 4,4'-Sulfonyldiphenol 250.0299612 4.232528445 5 Muramic acid 251.1006426 13.07674069 7 Deoxyadenosine 251.1019849 7.674696598 10 3-beta-D-Galactosyl-sn-glycerol 254.100366 13.06940814 6 FA(16:1) 254.2246353 3.773567388 6 CoA 255.7051839 7.620818248 8 Hexadecanoic acid 256.2402134 3.765972475 10 sn-glycero-3-Phosphocholine 257.1027634 13.92488371 8 2-Hexenoylcarnitine 257.1623367 4.536929604 5 N-Lauroylglycine 257.199214 4.237478722 5 D-Glucono-1,5-lactone 6-phosphate 258.0141498 18.02115429 6 glycerophosphoserine 259.0457239 15.43699723 5 D-Glucose 6-phosphate 260.0294923 16.96407648 10 D-Fructose 6-phosphate 260.0295345 16.19382032 10 Thiamin 264.1044168 20.42102041 8 p-aminobenzoyl glutamate 266.0902052 14.71525688 5 sodium dodecyl sulfate 266.1551324 3.653928983 7 Tributyl phosphate 266.1646712 3.918858708 7 [FA (17:1)] 7-heptadecynoic acid 266.2245966 3.786858922 5 [FA (18:2)] 3Z,13Z-octadecadien-1-ol 266.2610562 3.934222375 5 Adenosine 267.0968112 8.573919851 8 FA methyl(16:1) 268.2403494 3.752922108 5 Octadecanal 268.276642 3.925293515 5 FA oxo(16:0) 270.2195049 3.815674995 5 FA (17:0) 270.2558865 3.750378628 5 Tridecanoylglycine 271.2147374 4.118777258 7 FA hydroxy(16:0)] hexadecanoic acid 272.2352046 3.781984783 5 Val-Arg 273.1802847 13.12389263 5 Hexadecasphinganine 273.2669989 7.687762191 7 6-Phospho-D-gluconate 276.0247943 18.03517054 6 Glu-Glu 276.0958892 16.97095126 5 [FA (18:3)] 6Z,9Z,12Z-octadecatrienoic acid 278.2247427 3.760675913 8 [FA (18:1)] 9Z-octadecenamide 281.2719593 4.073484056 5 FA (18:1) 282.2559311 7.457361946 5 [FA (18:1)] 9Z-octadecenoic acid 282.2560033 3.742874267 8 N2-Acetyl-L-aminoadipyl-delta-phosphate 283.0457671 15.07614074 6 Octadecanamide 283.2871038 3.704581342 5 Octadecanoic acid 284.2714905 3.726325353 8 FA dimethyl(16:0) 284.2714957 7.448399983 5 Ile-Arg 287.1957072 11.84057182 5 D-Sedoheptulose 7-phosphate 290.0402326 16.3486907 6 12-OPDA 292.2040398 3.908113824 6 Embelin 294.1832628 7.436892004 5 Phytuberin 294.1832851 3.85803587 5 2-Methylaminoadenosine 296.1230133 19.52991457 5 [FA (18:1)] 9R,10S-epoxy-12Z-octadecenoic acid 296.2350726 3.806856161 6 FA oxo(18:0) 298.250947 3.780528613 5 FA methyl(18:0) 298.2872965 3.732939131 5 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 299.1134237 10.34765367 5 FA hydroxy(18:0) 300.2665551 3.770228621 5 N-Acetyl-D-glucosamine 6-phosphate 301.0562932 15.07092809 6 (Ac)2-L-Lys-D-Ala 301.1637107 8.72620403 5 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 301.2985195 7.667283742 7 PIPES 302.060441 14.87144798 5 [PR] Abietic acid 302.2248213 3.775593809 8 FA (20:4) 304.2403012 3.75010774 6 Glutathione 307.0838633 14.38464445 6 Stealthin C 307.0839239 16.26634643 5 Icosadienoic acid 308.2717123 3.718084556 6 [FA (20:1)] 11Z-eicosenoic acid 310.287503 3.705429158 6 FA (20:0) 312.3030166 3.701638766 6 Margaroyl-EA 313.2977303 3.7174 7 1-O-Hexadecyl-sn-glycerol 316.2978914 4.014363799 5 3-Deoxy-D-manno-octulosonate 8-phosphate 318.0349871 16.02993659 6 Ile-Gly-Met 319.156982 11.10327375 7 octulose 8-phosphate 320.0508329 16.7678699 5 CMP 323.0517954 15.83337273 10 UMP 324.0358989 15.16240574 10 Ajmaline 326.1989436 10.56216989 7 Margaroylglycine 327.2774068 3.686577222 5 Docosahexaenoicacid 328.2398744 3.72624311 5 [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid 330.256262 3.71590975 6 dAMP 331.0680261 12.32476004 8 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 332.2718551 3.715141879 6 sn-glycero-3-Phospho-1-inositol 334.0664708 16.20127196 7 Dihydroneopterin phosphate 335.0629486 15.8629161 8 Glu-Ser-Thr 335.132972 15.64412398 5 5beta-Pregnane-3alpha,17alpha,20alpha-triol 336.2668074 3.561380495 5 [FA (22:1)] 13Z-docosenoic acid 338.3188734 3.669081296 6 Docosanoic acid 340.3342187 3.66096124 8 Sucrose 342.1162605 15.4699405 8 1-O-Octadec-9-enyl glycerol 342.3134771 3.950175209 5 1-O-Octadecyl-sn-glycerol 344.3291583 3.968516243 5 dGMP 347.063028 14.97342612 8 AMP 347.0631558 13.43607726 10 IMP 348.0471335 15.4307873 8 nonulose 9-phosphate 350.0614011 16.85475608 7 N-(11Z,14Z-eicosadienoyl)-ethanolamine 351.3139156 3.924375916 5 N-(11Z-eicosaenoyl)-ethanolamine 353.3294474 3.940853026 5 Trypanothione disulfide 360.6443714 19.51238883 8 GMP 363.0580945 16.80011904 8 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 368.3443386 5.049482252 7 Tetracosanoic acid 368.3655272 3.634224264 6 [SP] Sphinganine-1-phosphate 381.2645532 7.656192814 8 Ibuprofenacylglucuronide 382.1626175 8.146718703 5 Succinyladenosine 383.107608 14.65102217 5 (+)-Adlumine 383.1365974 10.64746665 7 S-Adenosyl-L-homocysteine 384.1216967 12.92091055 8 N-palmitoyl methionine 387.2806828 3.598754064 5 Bis(2-ethylhexyl)phthalate 390.2770084 3.760223527 7 Ala-Met-Asp-Gly 392.136619 10.58602885 5 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 392.2929066 4.372760447 10 Phe-Asp-Asp 395.1333955 17.40929675 5 S-Adenosyl-L-methionine 398.1373564 15.83137602 10 Tris(butoxyethyl)phosphate 398.2435465 3.845051528 7 nocardicin F 399.1061133 14.32509033 5 dTDP 402.0230145 14.54316176 6 CDP 403.018343 17.16972378 6 UDP 404.0021744 16.67685435 8 Glu-Glu-Lys 404.191385 27.77255696 7 Glu-Glu-Glu 405.1382138 18.34827623 5 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 410.2431067 4.367212609 5 dADP 411.0347702 14.06441911 6 Chitobiose 424.1688188 16.18551303 6 Asp-Cys-Cys-Ser 426.0876157 17.04089422 5 dGDP 427.0295277 16.31592279 8 ADP 427.0295795 15.01254381 8 CMP-2-aminoethylphosphonate 430.0655388 15.0737984 6 Asn-Val-Asn-Ser 432.1962785 8.75740607 5 Ala-Leu-Met-Val 432.2413808 8.316302044 7 PA(18:2(9Z,12Z)/0:0) 434.2429114 4.319984969 5 PA(18:1(9Z)/0:0) 436.2584662 4.31732646 5 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 437.2905846 4.335856095 5 PE(16:2) 439.3054686 4.422053652 5 GDP 443.0245706 18.1552898 8 CDP-ethanolamine 446.0604132 16.25843501 6 Ala-Asp-Asp-Gln 447.1597774 15.87114033 5 Chenodeoxyglycocholate 449.3146285 4.374784181 5 Formylmethionyl-leucyl-phenylalanine methyl ester 451.2146083 3.9357098 7 PC(14:1) 451.3065445 4.286018322 5 FMN 456.1047898 10.94512155 6 Vindoline 456.2252174 4.322189492 5 Ile-Ile-Ile-Val 456.3317691 7.57902392 5 [PA(20:4(5Z,8Z,11Z,14Z)/0:0)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 458.2432947 4.303502688 7 Phe-Val-Pro-Pro 458.2537183 7.621182908 5 Asn-Val-Asn-Asn 459.2081809 8.825489768 7 N6-(1,2-Dicarboxyethyl)-AMP 463.074367 18.60468705 6 LysoPE(18:1) 465.3219541 4.245674388 5 Cholesterolsulfate 466.3122018 3.551112965 5 dCTP 466.990381 17.38959346 6 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 467.3013128 4.468319131 5 [PE(O-18:2)] 1-octadecyl-sn-glycero-3-phosphoethanolamine 467.3371635 4.327228478 5 2-(alpha-Hydroxyethyl)thiamine diphosphate 468.0638024 13.14125046 8 10-Formyldihydrofolate 471.1500475 14.41049395 5 PIP(16:0/20:2(11Z,14Z)) 471.2617161 4.159519121 7 CMP-N-trimethyl-2-aminoethylphosphonate 472.1131525 13.93649915 5 Ile-Phe-Pro-Pro 472.2689176 7.62193209 5 LysoPE(18:2) 477.2857072 4.328436485 5 LysoPC(O-16:1) 479.3377422 4.309908952 5 LysoPE(18:0) 481.3171706 4.375607337 5 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 481.3527107 4.384710991 7 dTTP 481.9895678 15.95083169 6 Ala-Met-Met-Met 482.1684156 9.747958126 7 CTP 482.9846795 18.41446732 8 PIP(38:4) 483.2619084 4.095299598 5 UTP 483.9687674 17.99523324 8 Glucosylgalactosylhydroxylysine 486.206409 7.610495597 5 CDP-choline 488.1078318 15.042385 8 dATP 491.0009975 15.39464183 8 LysoPC(16:1(9Z)) 493.3175716 4.383145526 5 PE(P-20:0) 493.3533508 4.179765053 5 LysoPC(16:0) 495.333001 4.352875178 5 Ala-Leu-Phe-Phe 496.2689374 7.625590217 5 Ala-Met-Asp-Tyr 498.1789116 10.35281266 5 Ala-Phe-Val-Tyr 498.2484428 7.627234858 5 Taurodeoxycholate 499.297176 4.128271143 7 Cys-Leu-Cys-Tyr 500.1765806 10.46166387 5 Palmitoyl-CoA 502.6724487 7.623792682 6 LysoPE(20:2) 505.3175253 4.352156892 5 ATP 506.9956385 16.37877759 8 LysoPE(20:1) 507.3332755 4.340784163 5 LysoPE(20:0) 509.348303 4.306102015 5 LysoPC(O-18:2) 509.3844712 4.282753257 7 N-(Tetradecanoyl)-sphing-4-enine 509.4810407 3.78524797 5 Glu-Met-Met-Thr 510.1822584 14.61847656 5 PS(O-18:0) 511.3275466 4.034907724 5 Ala-Phe-Asp-Tyr 514.2060634 13.92958163 5 Asn-Gly-Tyr-Tyr 515.2013895 7.520768141 7 Octadecanoyl-CoA 516.6876254 4.554194002 6 PC(18:2) 519.3328565 4.310766282 7 PS(18:2(9Z,12Z)/0:0) 521.2756827 4.061136571 5 LysoPC(18:1) 521.3477341 4.28686423 5 GTP 522.9908504 19.45048554 6 LysoPC(18:0) 523.3643349 4.26530611 5 LysoPE(22:6) 525.2855278 4.229535359 5 Cer(d34:2)) 535.4967218 3.757819503 5 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 537.5121702 3.752202848 7 Glu-Met-Met-Met 540.175377 13.82625077 5 Cyclic ADP-ribose 541.0602324 13.65266746 5 Arg-Cys-Cys-Tyr 543.192802 14.54613896 5 alpha-D-Galactosyl-N-acetyllactosamine 545.1957123 16.17450398 5 [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 555.5225915 3.786352843 5 Cer(d36:1) 565.543259 3.756699581 5 UDP-D-galactose 566.0549872 16.64449877 10 [PC(22:6)] 567.3324533 4.232537377 5 LysoPC(22:5) 569.3479314 4.221648395 5 LysoPC(22:4(7Z,10Z,13Z,16Z)) 571.3634698 4.212624806 7 PI(18:2) 596.2963034 4.072730088 5 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 598.3117511 4.047615442 5 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 602.526511 3.532584549 5 GDP-mannose 605.0774655 18.53892663 10 UDP-N-acetyl-D-glucosamine 607.0818192 15.22352233 10 CHAPS 614.3961431 8.164758574 7 [PR] 4-Hydroxymytiloxanthin 614.3962036 4.86549272 7 Arg-Phe-Phe-Arg 624.3495299 14.9454728 5 N-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 632.4899509 4.031234983 5 Sphingomyelin(d18:1/12:0) 646.505149 4.010260971 5 PA(P-34:2) 656.478465 3.566935352 5 NAD+ 663.1092622 13.62616461 6 NADH 665.1248395 13.25004431 8 PA(34:2) 672.4726928 3.556776428 5 SM(d32:1) 674.5360829 4.059348384 5 PA(O-36:3) 684.509787 3.556765443 5 PE(32:1) 689.4989978 3.553595517 5 PA(36:4) 696.4729214 3.545173021 5 PA(36:3) 698.4879203 3.56048334 5 PE(P-34:2) 699.5203728 3.778382111 5 PA(36:2) 700.5040639 3.551921119 5 SM(d34:2) 700.5517191 4.073641875 5 SM(d34:1) 702.5677548 4.037266665 7 Lacto-N-tetraose 707.2479867 16.58568862 5 PC(P-32:2) 713.5369013 3.85454065 5 PE(34:2) 715.5164351 3.807510574 5 Trp-Trp-Tyr-Tyr 716.2949253 10.52879063 5 PA(38:6) 720.4733136 3.539438201 5 PA(38:5) 722.4876406 3.540638212 5 PA(38:4) 724.5040295 3.548928852 5 [PR] Coenzyme Q8 726.558854 4.212690257 6 PE(P-36:2) 727.5527906 3.760528856 5 PE(P-36:1) 729.566383 3.795648379 5 PC(32:0) 733.5611303 3.8648634 5 PE(36:5) 737.500116 3.540428869 7 PE(36:4) 739.5144311 3.777058138 5 PC(P-34:2) 741.5686456 3.822871951 5 NADP+ 743.0761586 16.70728095 6 PE(36:2) 743.5468107 3.814179664 5 N-(2-hydroxy-docosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine 743.5897133 3.825065861 5 NADPH 745.0920355 17.42293086 8 PG(34:2) 746.5098419 3.517542292 5 PC(34:2) 757.5619095 3.830229057 7 PS(34:2) 759.503997 3.568078055 5 PS(34:0) 763.5357863 3.52116626 5 PG(36:4) 770.5102761 3.511848797 7 PS(O-36:3) 771.5425641 3.531116659 5 N-(2-hydroxy-tetracosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine 771.6211691 3.789872357 5 PS(O-36:2) 773.5585214 3.564273592 5 PS(O-36:0) 777.5869108 3.521086189 5 FAD 785.157632 11.07539358 8 PC(36:2) 785.5930847 3.792091463 5 PS(36:2) 787.5352047 3.543523996 5 PS(36:0) 791.5682552 3.514275193 7 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 795.540563 3.554912195 5 PS(O-38:4) 797.5584237 3.559069923 5 PC(38:6) 805.5629938 3.766121934 5 PS(38:6) 807.5040656 3.557492264 5 PC(38:5) 807.5773945 3.761305683 5 Acetyl-CoA 809.1265071 12.08945201 6 PS(38:5) 809.5198683 3.549758527 5 PC(38:4) 809.5932099 3.760541869 5 PS(38:4) 811.5353843 3.565395926 5 PG(40:9) 816.4946138 3.48315263 5 PG(40:8) 818.5098976 3.497007299 5 PE(42:5) 821.5936737 3.760194292 5 PG(40:6) 822.5405417 3.504616677 5 PE(42:4) 823.6087894 3.751281298 5 PG(40:5) 824.556938 3.505760565 5 PG(40:4) 826.5725056 3.509950405 5 PC(40:8) 829.5635151 3.745355677 5 PC(40:7) 831.5781031 3.742373161 5 PI(34:3) 832.5100918 3.578465457 5 PC(40:6) 833.5938476 3.730525592 5 PI(34:2) 834.5263248 3.583663407 5 PC(40:5) 835.6076038 3.740515037 5 PI(34:1) 836.540673 3.578809754 5 [GL (22:5/16:0)] 1-(5Z,8Z,11Z,14Z,17Z-docosapentaenoyl)-2-(13Z-hexadecenoyl)-3-(6'-sulfo-alpha-D-quinovosyl)-sn-glycerol 839.4995699 3.521115236 5 PS(40:4) 839.567287 3.515773172 5 PS(40:3) 841.5825395 3.513885368 5 PS(40:2) 843.5979173 3.516147155 5 PC(42:10) 853.5621324 4.12427357 5 PC(42:8) 857.59231 3.712714225 5 PI(36:4) 858.5257076 3.569497147 5 PI(36:3) 860.5412128 3.570609352 5 PI(36:2) 862.5582116 3.572465453 7 PI(36:1) 864.5716394 3.572097964 5 [PC(22:6/22:6)] 1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 877.5630366 3.694482527 5 PC(44:10) 881.5935969 3.655923152 5 PI(38:6) 882.5260163 3.563528455 5 PC(44:9) 883.6078566 3.698989025 5 PI(40:8) 906.5262509 3.558969923 5 PI(40:7) 908.542014 3.560199576 5 PI(40:6) 910.5587553 3.555325621 5 PI(40:5) 912.5737857 3.558312213 5 PI(40:4) 914.5893381 3.557557728 5 PI(42:9) 932.5414118 3.550017889 5 PI(42:8) 934.5569039 3.54127521 5 PIP(38:5) 964.5072753 7.650329577 5 METABOLITES_END #END