#METABOLOMICS WORKBENCH xufei_20200130_013037 DATATRACK_ID:1913 STUDY_ID:ST001324 ANALYSIS_ID:AN002202 PROJECT_ID:PR000901 VERSION 1 CREATED_ON March 9, 2020, 2:25 pm #PROJECT PR:PROJECT_TITLE Pacific abalone metabonomics: exposure to environmental heat stress PR:PROJECT_TYPE LC-MS quantitative analysis PR:PROJECT_SUMMARY Group comparative nontarget-metabolomics study on samples from digestive gland PR:PROJECT_SUMMARY of Pacific abalone PR:INSTITUTE Institute of Oceanology, Chinese Academy of Sciences PR:LAST_NAME Xu PR:FIRST_NAME Fei PR:ADDRESS 7 Nanhai Road, Qingdao, Shandong, 266071, China PR:EMAIL xufei@qdio.ac.cn PR:PHONE +86-13791940813 #STUDY ST:STUDY_TITLE Metabolomics Adaptation of Juvenile Pacific Abalone Haliotis discus hannai to ST:STUDY_TITLE Heat Stress ST:STUDY_SUMMARY We compared two groups of abalones (from the same population) with different ST:STUDY_SUMMARY temperature acclimation history, through their survival at acute heat treatment ST:STUDY_SUMMARY and metabolites changes. The results indicated significantly higher survival for ST:STUDY_SUMMARY the high temperature acclimation group. Both groups experienced mitochondrial ST:STUDY_SUMMARY homeostasis break down during heat treatment, while the higher temperature ST:STUDY_SUMMARY acclimation group accumulated more metabolites beneficial to metabolic ST:STUDY_SUMMARY homeostasis, including various dipeptides, antioxidants, and neuroprotective ST:STUDY_SUMMARY substances. ST:INSTITUTE Institute of Oceanology, Chinese Academy of Sciences ST:LAST_NAME Xu ST:FIRST_NAME Fei ST:ADDRESS 7 Nanhai Road, Qingdao, Shandong, 266071, China ST:EMAIL xufei@qdio.ac.cn ST:PHONE +86-13791940813 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Haliotis discus hannai SU:TAXONOMY_ID 42344 SU:WEIGHT_OR_WEIGHT_RANGE 2.17 ± 0.56 g #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Quality control QC01 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC02 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC03 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC04 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC05 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS Quality control QC06 Acclimatization temperature:- | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_1 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_2 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_3 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_4 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_5 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_6 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_7 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_8 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS H H_9 Acclimatization temperature:30°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_1 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_2 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_3 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_4 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_5 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_6 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_7 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_8 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS HH HH_9 Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_1 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_2 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_3 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_4 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_5 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_6 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_7 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_8 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS L L_9 Acclimatization temperature:10°C | Heat exposure:- RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_1 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_2 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_3 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_4 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_5 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_6 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_7 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_8 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg SUBJECT_SAMPLE_FACTORS LH LH_9 Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours RAW_FILE_NAME=metabolites_original_pos,metabolites_original_neg #COLLECTION CO:COLLECTION_SUMMARY Hepatopancreas tissue was dissected from four groups of juvenile abalones (L, H, CO:COLLECTION_SUMMARY LH and HH) on ice, washed by deionized water and drain with a neutral filter. CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY Within each group, tissues from three abalones were mixed together and ground TR:TREATMENT_SUMMARY into powder in liquid nitrogen for subsequent metabolite extraction and TR:TREATMENT_SUMMARY metabonomics-based analysis. In this way, nine biological replications were TR:TREATMENT_SUMMARY produced for each group. Samples were stored in liquid nitrogen. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 50 mg of sample was taken and placed in an Eppendorf tube, followed by the SP:SAMPLEPREP_SUMMARY addition of 1000 µl extraction solvent containing an internal target (V SP:SAMPLEPREP_SUMMARY methanol : V acetonitrile : V water = 2 : 2 : 1, containing internal standard 2 SP:SAMPLEPREP_SUMMARY µg/ml). The mixture was homogenized in ball mill for 4 min at 45 Hz, then SP:SAMPLEPREP_SUMMARY ultrasound treated for 5min (incubated in ice water). After homogenization for 3 SP:SAMPLEPREP_SUMMARY times, the mixture was incubated for 1 h at -20 °C to precipitate proteins. SP:SAMPLEPREP_SUMMARY Centrifugation was performed at 12000 rpm for 15 min at 4 °C. A total of 825 SP:SAMPLEPREP_SUMMARY µl supernatant was carefully transferred into a fresh Eppendorf tube, and dried SP:SAMPLEPREP_SUMMARY in a vacuum concentrator without heating. 200 µl extraction solvent (V SP:SAMPLEPREP_SUMMARY acetonitrile: V water = 1:1) was then added for reconstitution, followed by SP:SAMPLEPREP_SUMMARY vortex 30 s and sonicated for 10 min (4 °C water bath), centrifuge for 15 min SP:SAMPLEPREP_SUMMARY at 12000 rpm (4 °C). 75 µl supernatant was transferred into a fresh 2 ml LC/MS SP:SAMPLEPREP_SUMMARY glass vial for UHPLC-QTOF-MS analysis, while another 20 µl was taken from each SP:SAMPLEPREP_SUMMARY sample and pooled as QC samples. Six technical replicates were conducted to QC SP:SAMPLEPREP_SUMMARY sample with 75 µL each for UHPLC-QTOF-MS analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME LC-MS-Q211.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Waters Acquity UPLC BEH Amide (100 x 2.1mm, 1.7µm) CH:FLOW_GRADIENT 40%-95% B CH:FLOW_RATE 500 µL/min CH:METHODS_FILENAME LC-MS-Q211.pdf CH:SOLVENT_A 25 mM NH4OAc and 25 mM NH4OH in water (pH = 9.75) CH:SOLVENT_B acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600 TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS raw data files were converted to the mzXML format using ProteoWizard, and MS:MS_COMMENTS processed by R package XCMS (version 3.2). The preprocessing results generated a MS:MS_COMMENTS data matrix that consisted of the retention time, mass-to-charge ratio (m/z) MS:MS_COMMENTS values, and peak intensity. R package CAMERA was used for peak annotation after MS:MS_COMMENTS XCMS data processing. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS mV*min MS_METABOLITE_DATA_START Samples QC01 QC02 QC03 QC04 QC05 QC06 H_1 H_2 H_3 H_4 H_5 H_6 H_7 H_8 H_9 HH_1 HH_2 HH_3 HH_4 HH_5 HH_6 HH_7 HH_8 HH_9 L_1 L_2 L_3 L_4 L_5 L_6 L_7 L_8 L_9 LH_1 LH_2 LH_3 LH_4 LH_5 LH_6 LH_7 LH_8 LH_9 Factors Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:- | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:30°C | Heat exposure:- Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group H exposure to 31°C for 3hours Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:10°C | Heat exposure:- Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours Acclimatization temperature:- | Heat exposure:group L exposure to 31°C for 3hours 2-Amino-2-methyl-1,3-propanediol 1445140.566 1402019.902 1452399.623 1510345.052 1511619.553 1585897.76 1067790.136 1695211.612 1194901.593 1136271.281 1230165.762 1760775.479 1811350.202 1611494.964 2421108.049 1322272.917 1446370.205 1124654.66 1355983.482 1844879.983 1331008.085 2087810.045 1973216.001 1553175.501 1289791.213 1295806.235 911420.5722 1068374.202 1547152.862 1350841.951 1293078.179 921981.6915 1122633.409 1554817.403 1598605.171 1609379.341 1398756.024 1451087.58 1504132.864 1435004.648 1773069.187 1600712.801 Pyrrolidine 235327.7509 216818.4429 214386.2603 229192.6328 205841.8814 204081.1642 121689.8376 154552.8892 135789.6773 112844.4445 168306.7977 158077.203 181849.1987 172426.3302 140860.969 235736.8669 224459.67 186555.5264 271775.8257 213133.8037 186314.0465 256371.2949 244342.434 242746.6576 247066.249 285904.1038 188765.4974 198553.8397 239903.265 231441.9347 160582.9941 184001.2226 204424.3685 310349.0144 319729.9037 263735.0819 239218.3453 266871.9368 288983.3244 336448.3614 297882.7121 376965.5914 Dimethylformamide 410262.2708 409161.2025 264885.2064 257961.3275 212342.3168 211832.3101 192079.8163 351394.3815 254491.5032 382830.0491 352965.9124 180522.92 408307.3082 261784.6305 227212.4591 647879.4337 260068.9019 210422.1035 459544.59 195100.8892 315530.3242 125243.667 249907.537 316985.1785 418752.5468 256459.6125 409416.3438 318812.0571 284117.3164 184382.6707 245168.2477 285801.0204 200947.2056 356815.9805 392032.9641 243548.4368 232976.6372 222051.9923 286593.3442 267083.5899 319947.2679 286733.3468 Trimethylamine N-oxide 43071.48645 32296.26555 35079.31143 39410.70292 36907.476 29972.1695 47106.03352 33291.79309 36101.76944 28192.89314 45091.97526 36941.10553 83125.176 32503.23616 82784.82268 47800.79868 35830.22835 54941.92547 45547.41505 69413.348 40365.3985 43758.65774 39553.68105 24034.03638 26772.01579 10665.68533 13410.31764 21056.49082 20978.15945 22517.54433 5762.255294 7918.802308 12323.4342 20365.96141 26906.28562 28471.84709 32086.27895 33657.82526 96143.3226 15945.3105 21793.212 40580.40947 DL-2,4-Diaminobutyric acid 56463.28083 50113.14226 42901.86444 43382.25833 46971.54298 46159.51843 51936.807 69069.99848 48967.624 35973.19322 40342.30238 54703.86774 48578.29167 56060.079 47292.42078 127584.354 51948.03956 44853.45833 42580.82747 50020.19389 51199.66667 46832.33684 42781.62589 31035.785 37144.11658 33738.89133 37133.30847 75597.87508 57417.36289 50594.15683 34256.08889 75033.597 43774.50462 34644.94164 42950.44 42138.03972 35955.48678 42997.03216 48751.13317 39838.46321 69769.82594 47359.01 Acetoacetic acid 94977.61729 85737.72729 81711.64076 83199.99565 89732.46476 80999.35633 93765.2335 144139.9638 55835.51771 93537.83563 80353.35406 125874.4919 111025.8706 131484.3941 108900.99 85793.21394 74689.87244 72942.16535 94258.83431 62350.86653 75612.78356 86147.745 98576.96062 79628.54576 121292.3909 62259.63793 63663.37388 74283.67059 91335.98312 90251.94941 103338.008 113491.4389 101003.8339 62441.21812 84189.20471 67538.19111 57895.53 61601.25459 56144.10707 67649.83247 81988.79925 86152.661 DL-3-Hydroxybutyric acid 367944.6737 300387.6616 298450.9252 323299.5874 284703.8561 310988.3465 338035.5925 222012.594 243915.3111 295844.2783 263514.9517 375992.4858 322687.6004 332312.3153 389261.2133 243202.9573 324161.4008 284411.5982 309416.1402 262891.9138 353748.8579 362847.3814 293819.5989 345222.151 314313.3811 262946.7469 318822.5832 353463.8405 333248.804 265209.7667 335582.2879 318288.42 265113.6562 269989.1574 294744.0377 355196.1792 211482.4526 268547.7019 314531.0634 343675.7105 375864.2105 390615.7655 3-(Methylthio)-1-propanol 3089.447181 2534.688889 2287.982474 1708.48 1954.946813 1862.716154 585.7846154 4875.488342 1265.091064 1604.035429 2110.793333 777.9109091 730.4015064 543.3703079 572.8595715 1714.967692 2955.696 698.0945455 778.747 2111.791875 473.6401596 888.9755859 1089.068167 614.1998024 4275.47025 3366.904167 1852.148462 1494.744 5295.417062 3093.389529 1037.128577 842.8776 9854.950368 3668.673556 2399.3775 5998.5314 2368.02 3515.80215 2559.905263 1150.480991 1106.3666 1673.338333 L-Alanine 251768.0205 168937.1357 169120.6547 215568.9892 234887.1538 169179.5691 57596.9097 78167.49755 88878.36764 85993.74771 107082.7949 107477.0296 192900.3519 166636.6031 139742.8153 239114.8523 200727.3957 320160.2037 214734.132 104344.1641 188437.6048 164486.1888 137144.3723 139839.5126 222354.2137 276800.0428 220729.665 196404.6653 246046.2643 197099.1566 115218.7381 204273.7294 249189.0256 281906.9313 147151.3584 199427.6532 167551.5572 121607.5336 193614.815 210758.3771 164751.9326 200858.2724 beta-Alanine 49567.19289 45070.79937 35370.35857 34918.48043 42500.01789 37013.49805 91065.66156 95486.27906 32896.98995 39287.19022 32059.482 43007.09692 26040.37884 27807.01886 22812.475 57863.23494 61548.669 41539.48165 43173.26561 89502.34528 26960.049 52283.05437 31800.64234 32131.09753 22097.45216 21091.9531 32095.46354 26729.95479 27686.83827 33094.2105 16720.62043 18068.72408 28850.6265 45302.82456 43973.91569 31518.88993 44602.06521 55776.96838 38891.8624 41690.18221 39791.30081 43455.14318 2(1H)-Pyridinone 17935.9086 17042.2611 15647.01368 17549.02685 14220.95635 14738.06267 9838.341211 16380.94185 9865.548421 12391.0008 17307.80314 12482.607 12517.55717 13856.67259 10375.27396 15602.44605 15456.92875 13168.62974 21953.24572 10680.76105 12356.05325 15972.25568 15888.39272 17794.90029 25050.71289 22683.39347 33952.87552 27024.92959 24169.21105 23676.05958 12333.91895 15926.73815 17006.9886 16271.22263 20371.188 15458.88865 15038.04355 17540.422 17902.7297 17577.528 22235.7095 15532.992 Acetylglycine 6180.405333 5702.191937 4250.788889 5056.226167 4370.292727 4244.28195 5982.858412 7593.869111 4959.007 6645.276089 4348.215389 5548.525706 8917.471287 5495.305 5123.480833 15099.74769 5142.191 5541.79125 4414.41 5404.92 5554.828389 5606.72 4947.080667 3210.26 4211.920632 3661.795 3299.38355 4542.06 5733.977143 4975.569345 4229.230353 5139.146667 4963.046211 7638.226531 6098.173276 4136.267333 4807.891053 5080.215789 4798.146938 4522.617909 8479.764611 6336.613667 3,3-Dimethylacrylic acid 86059.69614 66936.66272 67618.67386 63528.94394 63818.5415 61626.99881 92820.992 118142.4675 79356.83167 107882.0217 89666.13865 43808.82993 53124.84167 52445.31519 73422.50789 98260.2215 50975.86237 65794.409 67845.11711 82279.48518 48792.83052 65895.31419 42263.92471 42624.11135 85151.45236 62504.83128 98026.62211 79397.90486 77667.602 61819.52778 56358.52435 65854.55747 81382.14222 80702.79556 99165.65006 66542.48444 51159.95905 83012.36629 64766.00535 40545.264 76541.63876 59998.84235 2-Ketobutyric acid 169355.9333 151814.2976 127907.4094 141821.4148 142133.6506 144749.8703 149146.3579 138150.1688 157720.6719 184622.3294 158476.8229 141877.5094 178826.877 183475.9193 181782.5731 163178.6173 124638.5583 168228.06 173002.1 159621.0824 180863.7207 157120.0555 165928.9536 175134.7611 155438.0884 173369.143 162159.7591 142165.8481 124558.7272 131724.3175 152926.6995 163980.9529 135747.7137 111044.5245 124473.4882 116031.5084 147099.2384 131226.2899 126770.52 147364.4023 130590.281 126628.5176 Dimethylglycine 319142.5264 282112.2311 245090.9522 262187.8094 275170.2366 266693.9489 164651.3917 288222.7267 191130.3012 259053.9419 253471.6563 106280.6209 117842.9538 106158.9539 94707.94765 263325.1726 351824.8248 510836.8097 422606.0063 462567.7023 384103.2388 180102.4534 157444.2315 315896.8193 140092.7249 299020.5612 167804.8464 99948.2325 128460.1484 158842.6096 536310.9202 239149.3349 209038.8498 360646.8623 137050.2315 275625.7322 1007953.419 208586.68 352264.8991 610172.3507 176003.954 154270.2181 Choline 312327.6341 312384.4014 300898.596 286530.156 283122.9928 300771.8743 213508.1039 399485.0289 234021.9432 216576.8081 314718.8406 227885.8033 227604.6392 309178.7075 231892.2795 511889.1129 361095.4381 378943.754 507067.0207 279861.0052 340632.9728 385382.204 342862.3325 331633.9 284557.7577 270258.8428 261718.3433 238339.6712 322629.1743 275498.7917 170812.1325 243552.9035 180045.5067 237568.8 336636.8521 237859.3208 263194.9558 291835.6385 271775.403 257470.1812 316273.0993 271086.7333 Nitrobenzene 93260.85873 69757.02106 81153.89667 77036.60483 70855.22011 67366.536 53781.0906 49312.765 54044.85095 62972.83112 48579.3945 48629.3125 65215.7044 64778.46111 51067.72 64280.66591 53913.21765 55646.44733 55436.05747 56475.06989 45670.31437 50962.69063 65397.33586 56596.92406 100382.184 89716.94667 101813.0422 85111.19359 86559.54212 78762.84144 91826.66832 89975.983 75611.62656 90812.8685 96058.27041 74638.23874 79975.35282 78719.01895 84935.22737 84357.98 92787.8875 87304.73233 Diethanolamine 7504.38 5431.5 5071.677143 4556.481429 5890.925759 8059.920444 5809.600091 4375.901111 5882.144693 5627.392857 5481.086347 5608.889858 2817.142857 3265.927778 6175.005363 7036.920515 3758.010429 46009.39636 5568.271746 5438.613412 5711.7146 6335.631932 5290.155709 4951.559496 6353.020961 2736.528 7805.193481 5155.474075 5015.485714 6558.042781 5485.230469 7687.3455 5778.904619 2880.064 6696.354858 6131.845686 5614.899445 3073.8756 6148.141113 5435.297503 4954.4525 6267.650391 Hypotaurine 24715.14868 35466.1242 19440.19 27440.36345 36961.2678 34387.50286 39329.51038 44353.09133 49769.48977 46577.066 47402.875 1015.2 23701.91318 40730.91846 39524.39114 105582.83 83154.41983 85086.87386 65895.77727 55150.6418 46781.8 40808.887 29016.81592 34209.55263 19759.4 17342.637 24053.46141 27460.825 18927.8238 20360.92975 8813.87 15799.91118 12719.0465 12649.73385 18515.97727 16797.267 20386.52 24706.28636 15430.8 11336.996 14383.95 16936.16 Cytosine 105762.1092 97283.34196 78313.26689 81940.341 77856.25983 74195.1405 56282.65572 309379.0715 74945.075 94748.89294 167481.1685 56086.03865 69439.3 157798.3819 121809.196 148636.4764 77108.67306 127285.8453 189818.4388 58495.37741 99870.32639 104820.1085 76002.74624 133225.7465 42986.448 56658.53539 65142.01256 71151.29722 62378.76706 52995.18 20206.92227 38123.373 26917.8 47558.64556 45654.3433 34781.41471 46548.728 28152.60871 38544.35958 23910.12 59549.553 30400.87267 Histamine 62766.89126 67281.56953 68639.98998 91352.1415 86154.63405 85725.22935 83643.96632 84984.072 87135.73986 73301.8209 61292.48144 65175.786 54588.47381 48045.56521 55623.09274 93923.40068 82237.63579 74533.31 93227.89352 84145.19663 57290.56905 46757.11444 67510.2318 61429.85133 93078.72 79708.52435 83321.5799 75003.69415 82535.4703 92094.7792 67077.55842 64014.07155 78499.728 100349.2004 66101.5063 95452.0673 112489.0677 114727.3261 163422.1475 87542.3598 58230.08732 93411.87165 Uracil 14413.03653 13941.16151 11870.19529 16040.97905 14165.6835 13971.43725 12803.49333 6549.675964 23532.688 19773.152 18055.75499 5596.903091 21270.63 27713.04737 11320.22688 22221.46425 6344.588938 13175.91321 9496.962 13131.3 29765.80388 27197.12667 8375.315 11311.10218 7985.282362 9008.818786 23800.80438 10563.16333 6462.53625 3525.9175 4285.181769 6150.067906 6010.579782 10185.44625 6637.65 8154.372353 6786.22425 10496.22551 17575.64488 6807.878667 11745.6505 3237.255556 Pyruvaldehyde 41686.74556 46156.94506 45496.035 75457.8025 50769.59006 49903.77 45874.08 87228.99295 92322.23574 47466.56335 58386.05044 118412.6714 116472.1691 45584.06624 46812.73778 63775.89718 47294.71 58825.54767 46810.40906 111640.8126 49123.09559 41235.07988 107083.6357 45451.12194 33740.27976 80747.9103 108854.202 103547.8958 111665.5638 67138.20275 109388.1929 56488.28032 62705.504 84290.69314 39510.72 46167.373 53066.37 47967.21728 51620.31044 97538.14755 104429.5621 104208.6243 L-Proline 163258.0495 133993.7346 124313.5817 112170.0488 122037.4375 134901.2354 77634.2755 211854.7276 93425.7861 114446.9361 116919.1661 186293.6944 212018.8752 145067.6289 238468.1559 123344.8181 112921.3253 100144.6723 147177.4768 119249.4479 116079.4521 216868.4346 140234.7244 123799.3768 114543.3943 108074.5411 87415.89333 100789.9108 115387.326 118001.1493 88858.02294 80862.42316 113482.7814 144086.7747 118649.1608 128136.0872 99671.10417 94775.87592 103188.4648 102069.7326 143817.8365 160509.1495 Glycine 66633.17925 49974.28028 50957.36164 43265.37862 37490.18693 41196.19518 47401.90171 52671.32571 47587.40118 75630.12975 50841.29129 56931.9 60130.372 50612.1462 50957.87307 47758.37459 43803.07635 35182.32153 54359.37941 41334.2361 48035.005 55727.39436 40493.8138 52479.99862 44532.86895 34938.51429 51093.63856 40684.6148 37618.00553 38832.71764 39867.504 34886.1685 34188.2892 44846.85233 49472.71095 46772.71072 36158.26033 40033.7875 45491.4661 46819.04183 48440.50667 43772.56447 Indole 51611.79717 50213.82684 46174.68694 45532.19042 46308.969 44545.42272 46000.38769 44743.78717 48074.31723 48027.81726 45217.44889 41382.44877 45894.86478 46260.48613 43584.81784 51869.7285 46131.67592 48425.74163 46024.33832 48262.02967 43870.71932 49582.85722 46152.82014 45762.78653 43197.98274 38937.45563 49684.81032 44612.37287 36516.52832 40052.92744 42870.75772 41646.41005 39160.34157 48539.78267 44288.10753 44536.79668 45384.92768 41715.85978 48182.31159 43753.44888 46252.22874 41844.641 Dopamine 19263.69667 15595.12075 19474.46022 16752.46222 14814.93056 18076.37582 25629.12221 15520.20961 12677.69204 13181.116 12543.67712 25524.46562 30793.70994 31767.05494 11211.1337 31510.65495 12317.02243 22102.7045 24348.82939 25118.44819 12021.99147 28842.46417 28015.95294 17507.37 17460.44589 26735.1913 30632.04013 12203.51294 21822.89305 40685.39812 26330.86173 26203.18773 8159.448353 28150.29375 27539.95294 28081.95026 22530.40718 29761.28665 22719.25333 32578.31451 32599.45351 20036.0069 Betaine 85538280.57 92142429.01 84489627.37 89457149.58 85544308.52 84344830.16 95723451.01 94130658.86 85678089.2 91246296.65 91403813.02 91187624.19 86965684 91191430.09 80316602.1 98511918.15 93482700.32 98165970.47 95908210.17 89111511.88 96324458.78 89299949.89 94933264.32 86327463.06 98840497.23 89022575.62 93666918.41 92740602.41 92819524.12 88207711.96 84385185.95 91673899.79 86191064.84 83628685.77 83236316.33 84230839.76 92645719.8 86537234.27 87111756.15 84178950.99 83361836.49 86683028.71 Methylmalonic acid 186514.6492 166480.5333 169594.2587 173686.1833 151225.8393 167798.4212 148975.8686 126489.7069 200297.6158 196134.5222 222374.5954 119361.9401 200107.2646 201247.7859 173314.3579 236792.9455 138638.838 178316.447 199830.8482 152483.1401 205309.5963 196254.5778 140586.0261 152753.7821 117787.6325 182807.36 213034.2184 173651.5299 133716.0969 135430.723 117668.2031 105941.7022 100414.6509 159252.9616 148440.374 183992.341 172846.4401 173694.3089 169980.6124 133486.3015 171185.0991 105560.2503 2-Methyl-3-hydroxybutyric acid 25326.85359 23321.44414 22094.5935 23759.02886 20947.19 20823.30422 20979.325 24352.1388 22836.77217 25444.764 21478.71467 19629.31378 24850.8 22983.31858 23359.92517 27982.0185 19578.35681 21726.1618 23456.161 21913.19169 22136.14179 22435.26727 22747.887 21196.46035 21978.6708 19662.94413 25225.30718 23120.79118 20854.89 17687.9 25567.77236 19625.3856 20914.47647 24540.46118 21167.2305 22547.58625 20436.58976 20538.52586 22141.88647 21248.5086 23468.92473 21218.22338 3-Aminobenzoic acid 4433.95335 7156.435529 5819.291778 8222.666389 8458.212292 8907.101391 8302.940765 6946.359778 7415.942529 6054.651522 7526.120375 7207.888077 5050.5725 5119.1465 5944.304545 14724.23364 8392.673684 10628.37533 8769.091297 8094.09 8392.821375 7094.052091 7125.75 8029.414905 5846.966364 7638.19875 7132.900762 6849.42965 10736.27367 6210.953471 5159.77665 4614.838875 6805.791857 6406.492067 7072.4935 8049.33825 7485.62325 8527.02 8096.415158 5592.28485 6235.949889 7032.959211 Tyramine 1050196.034 895363.5423 875688.2264 834379.1239 941608.7159 893029.4709 303917.8089 531644.7119 479167.0908 487736.1956 538957.6119 974181.4588 624508.4684 682792.9726 596549.1053 1080504.622 1479685.886 866845.4327 1239872.572 800122.3563 514167.344 790808.6266 1306005.056 566395.5057 2010215.289 1132007.782 643110.1565 998968.9387 877429.9938 758946.6495 626170.8932 1043322.555 1148669.31 1432894.168 998497.7874 1279317.532 935750.8259 643591.7565 678484.2049 820976.2148 1307642.502 1044680.46 Phenylethylamine 81196.72497 57596.23059 47776.56106 43072.27778 42450.51924 41300.36778 29052.01182 156062.6993 24481.41159 30581.69053 70917.04412 15663.52748 29982.16427 19757.03311 18733.04063 73487.26257 73025.52353 34809.94747 35276.38941 59146.73524 26046.64333 30172.28794 30832.83365 16526.017 59846.55333 44599.35556 45916.10571 31481.37265 107138.2484 50431.7165 19051.42667 24443.50725 25622.0226 47501.35744 64003.923 63499.07694 41233.19688 52935.04582 35375.64194 24693.56807 29999.577 24372.15317 N,N-Dimethylaniline 57638.28561 43511.71825 31229.63828 58288.7944 65884.613 63109.66465 59798.05546 56962.84319 53210.3168 54424.84718 55894.61814 70748.01505 35741.4 66682.5625 47610.78409 53513.87988 75417.5773 35916.177 50227.04636 44412.13271 56404.59674 52365.97125 59934.57983 68273.8832 54328.0545 59331.43125 53829.80405 52946.04642 60596.14647 64290.01669 69542.86622 54047.52432 62148.54502 68054.80894 41617.32681 43125.92746 59530.40256 63147.60083 58658.31489 20921.73141 57843.39994 43432.5448 Nicotinamide 499695.7033 501138.8503 427182.669 460290.9972 442398.4367 439057.7434 458482.841 219845.0537 488200.4923 594120.1207 308970.3887 331599.7194 390451.0804 365154.8458 367210.1628 1764564.118 343839.8918 412584.4506 259033.383 332819.4462 348552.6098 255807.5318 368331.8516 325464.4383 326915.1543 279739.0102 409457.4981 493233.1466 299903.8997 326550.3707 443207.8768 504337.7074 349938.2675 361998.9912 535235.0259 434401.989 363092.6614 333805.0769 372511.9278 307064.977 507189.4927 422711.8733 Picolinic acid 546995.8513 633360.2581 656647.1804 554010.065 535587.9574 556897.32 644511.56 637688.4503 646895.9449 714898.5932 724572.8298 624705.5535 595451.974 728793.6583 503587.6295 699358.9191 616984.1418 748166.0054 656811.9876 570079.6262 659077.4465 564523.316 644154.9255 591272.0043 553259.2353 475783.147 574677.9285 571651.8584 566939.3929 522479.9739 442207.3911 497614.877 425591.0547 462520.4234 554690.6414 449496.5598 426496.5623 473523.4906 437380.1466 438195.5524 395552.4411 431475.2537 Taurine 16305357.48 15375738.77 16042778.37 15335180.48 15781251.21 16275254.33 16197688.43 15925222.91 17478943.26 16838923.4 15191075.08 15474455.86 16482279.4 16212585.34 16729679.3 18379720.12 16268598.62 17559568.8 17377369.78 16232102.03 16655162.29 16255513.2 16323889.73 16488725.04 17210913.86 16383996.93 17507544.17 16273273.11 16389731.05 16048111.63 16374648.83 15524823.96 16247071.54 14138124.26 16853475.33 15489774.39 15292507.54 16240457.43 16199065.22 14664670.3 17144837.74 15679039.97 3-Butynoic acid 163134.2222 152607.8695 152463.074 150269.9906 158199.094 154886.2743 99103.2309 146313.3375 113277.0723 111946.728 124415.2208 124366.4549 119043.983 139470.3012 96154.18167 171496.2018 165195.8914 139868.0117 184328.6905 98306.27495 126692.6063 145692.8071 156249.8641 186772.7242 177764.0762 164401.7005 185722.8625 146718.1159 186978.1624 194483.7255 87743.7309 126406.676 121841.2893 140643.7475 157540.3709 137067.147 131857.6413 136503.8108 163081.888 172457.4494 190150.2 164666.9966 5-Methylcytosine 15179.63412 12408.60294 12471.46806 14909.32968 9501.499286 12563.12513 11133.29399 19048.59064 11352.67191 12593.86531 18225.55367 12559.55092 14190.21301 12891.84814 11226.54734 18110.61 17355.84834 14979.17333 14715.655 9969.868875 14528.21927 15331.80938 9697.844467 9422.658 12148.8318 14083.69818 13137.57388 9332.472615 12745.93547 8705.939 9934.54264 13808.32633 10568.6738 11260.06517 14277.378 9355.439333 13142.15243 11290.25228 11706.93529 9552.539333 11565.4715 13552.21652 Imidazoleacetic acid 115404.5934 107637.9769 87280.66071 77603.95727 75153.15733 75740.40653 57895.09856 80674.1265 88458.08273 105636.468 84365.3976 71934.37513 90226.19612 64001.99813 65888.16 180418.0871 118181.1687 84310.23789 141105.6452 78190.77269 127172.4454 172181.975 93632.32794 126499.6026 71168.17247 64268.17973 110560.92 72389.25511 60701.88835 58611.52687 42237.6215 47655.50406 35860.4758 76693.77807 125439.7763 87504.1992 79925.67333 89886.8315 128737.1093 69897.904 87533.79375 84485.854 Thymine 113044.628 102029.6405 110356.5019 107500.9276 108380.7243 114636.4497 70809.17167 245225.3301 110550.5197 94443.1158 318918.5048 60729.228 105031.3309 237764.3862 142932.944 157259.6197 86667.39724 151925.8366 226751.8846 36841.67541 236809.7721 144084.0282 87823.88611 225728.863 67033.57602 91481.362 73260.02394 91153.9552 68511.75553 71087.44339 136315.2252 42209.70767 43281.11424 45402.20685 55056.31678 47777.778 41983.78333 50865.826 41614.25333 28971.11269 70607.74544 30337.68189 Imidazole 197094.6 245373.8084 166604.25 165564.5422 158435.7604 159993.7091 214924.41 299445.8444 210494.5022 132399.11 257802.366 215207.4511 198234 220330.9563 194375.651 627519.555 164864.637 180012.7956 176070.2129 203655.3867 198620.1979 207676.7308 163465.0938 102328.5257 217440.1042 107962.8478 109137.6762 149533.0992 227982.7467 197867.5284 118482.2019 264938.8178 225219.3957 111660.8886 157056.525 151693.9556 138322.2584 172346.5957 200786.537 139134.06 303015.8658 170242.265 Pyroglutamic acid 282531.2384 204674.7639 186956.1167 175991.2998 163611.1923 157718.9485 182802.0796 212454.059 151396.658 179024.4874 226483.786 217191.3798 197204.7316 175151.4161 237059.0811 288569.5068 172889.8172 110895.5305 135782.1153 212946.2438 130408.0542 266342.8186 147738.4629 150482.1523 255523.6128 235469.8068 357425.9336 335869.2138 176730.1827 107167.6215 150060.3957 240240.3736 129144.0231 146388.4329 141996.0474 95415.84346 114053.064 144542.4221 89880.08894 228834.4938 224352.999 228146.4018 3-Furancarboxylic acid 16607.51852 15154.53442 16128.448 13846.17677 15114.02325 15727.67614 8276.584537 10046.70599 7904.007692 8900.691833 8448.902468 10648.64058 11955.91449 17556.74876 11453.10947 16013.20471 11449.81509 21014.04767 18006.37771 7570.408823 16316.55862 16255.71123 12720.39613 11843.96014 25907.862 23184.3986 21288.33159 20119.32476 21518.44695 21121.2292 11922.57857 18014.45205 18897.92514 17733.98067 12789.96095 16138.9545 12075.06992 9903.178293 14221.33013 12555.9434 14617.09205 14780.19733 Glutaconic acid 11017.68043 11110.9208 8734.467789 11287.582 11162.58268 10184.28488 11039.26696 14748.37113 10282.68225 11485.21812 11791.99407 10860.04516 11250.38411 12971.54294 10422.26688 14617.58628 13283.18898 10073.4613 12167.19021 8976.397786 10964.37636 10507.73517 12852.67045 11871.78781 11475.51089 10610.05341 9857.544158 12636.23328 11220.0825 13054.20086 10219.45042 9636.243316 12644.9053 9819.941083 12466.28553 11078.17941 12046.54341 10690.86433 8536.069385 8439.819632 12403.387 10902.61213 Phenyllactic acid 15605.345 14721.3145 14426.865 14030.80074 14202.97838 14239.27556 5754.44496 9561.3716 8034.082308 8484.866 8395.459417 14852.46573 10964.38096 10504.54771 11076.13111 19527.99292 23034.40779 12579.58437 20540.65435 12593.15933 7322.457882 11889.32842 19528.05194 8992.1558 31838.76926 17561.78681 9017.721632 16506.31992 14023.9593 11399.19067 10016.13686 16184.84304 16987.481 20678.98088 15413.305 20194.0683 13445.40944 9769.958375 11103.70638 11675.86735 19817.06012 15242.45426 Creatine 5303.452 6131.345 6284.861917 6468.943462 6446.4765 6854.3575 3190.076233 1976.680706 3437.12 3037.534 2512.77 4153.671667 3258.6075 4961.963941 4293.321429 9514.931911 10653.44 7140.257 8740.8441 5500 6272.235944 5590.967143 6444.994471 7757.089364 6619.174167 6633.148889 3738.776154 4634.815714 3346.510417 3673.747857 3199.908833 4390.387 5644.074 8735.806647 8473.618636 9045.182727 7439.101056 8074.792 7492.529 6836.116281 6855.531154 9386.706917 L-Leucine 1023388.921 1526902.218 1475442.817 1060810.772 1011043.932 866455.4628 1410457.47 1579763.707 967048.5034 827254.2044 800222.136 1037650.108 819783.5622 792365.0815 773250.4843 1152924.375 1099329.033 1604373.166 1524935.285 983670.5558 1194136.259 949473.8772 1247383.995 1085600.52 1467585.073 869965.5585 1425541.705 794762.1035 912455.2948 867981.558 1309167.001 951315.8019 968597.1 877879.5355 1281878.727 975968.5872 795460.3164 687702.8831 961029.3883 786825.8434 852467.2116 883598.5433 D-Aspartic acid 50492.55105 54252.2533 52461.3712 58526.77548 62546.34404 63742.65348 71420.30233 81462.11689 73670.80621 58921.564 61660.75774 64953.96953 59541.18211 64059.07615 57175.00142 63742.32611 48302.59268 79927.88933 63154.2972 56407.06047 66436.68221 65373.54358 66166.36084 58691.50377 94706.37361 82430.80761 84149.48169 81710.61595 84614.57408 71157.02974 86984.46039 80979.29478 87855.71768 44740.1729 59775.05741 47450.56432 70409.70326 48043.62868 56994.633 48230.98785 50038.96456 46643.66387 Methyl acetoacetate 249620.2311 260073.9645 253080.7507 260576.4067 257419.8884 246982.4324 67304.47974 99911.91647 148137.7388 115404.9814 109100.0096 147219.0533 260568.98 275465.0292 178230.822 241331.7659 189219.092 323850.738 206541.7331 136915.5918 241237.9526 284957.4305 170156.7205 184899.0859 498248.7135 414454.4624 366160.025 337192.9567 338481.9712 289636.7312 196591.8511 283205.9511 318926.2458 258169.5108 181352.2099 264325.4878 224409.8685 171288.8592 277217.9973 221577.2119 272868.2478 226770.0053 2',4'-Dihydroxyacetophenone 2026.768333 2731.680789 2475.332874 2669.049842 2789.278897 2578.348889 3997.67225 3562.21125 3914.096889 3247.920938 3144.859555 3044.679 3190.046451 3121.875 2781.428538 4067.665412 2336.619751 4325.178 3591.554083 3072.13581 2661.714286 2763.713824 3092.96146 2694.008251 3872.486571 3607.548843 4785.045269 3977.178843 4280.032292 3171.993044 2613.972222 3877.922538 4607.37475 2040.308581 2979.405312 2382.182524 3193.630683 2422.008275 2924.950288 2512.74114 2563.038343 2337.119234 L-Threonate 16023.546 18075.40075 14073.7308 14556.4452 11417.51237 13186.18239 19065.004 12561.78757 12741.63211 16981.96133 12299.04 14221.59088 18300.53571 16025.82933 16874.49 16555.50731 15446.63714 11585.756 14135.24479 12734.617 13785.23206 18719.29688 15478.11563 17055.5096 17392.96607 11257.27 15187.361 12535.424 10860.1 11645.45688 13794.66587 11994.58071 12300.50806 10969.83692 13038.51214 13443.47714 11246.859 9035.0655 12435.0404 10621.3002 13561.60125 14187.65625 Adenine 1342194.314 1250562.958 1165423.609 1090523.703 1069009.186 1123866.876 336600.1 431729.1836 560463.1327 827486.9135 474846.7489 270729.4955 774785.6875 1335453.97 562704.2119 1147110.239 235211.5326 613280.6587 470934.6671 841073.5697 3470404.346 1039410.655 251371.2523 421540.9873 348226.3005 161339.8753 256830.0241 325392.6844 216007.0053 147747.438 133211.0905 128220.592 169259.5994 512809.99 335206.6275 333798.6384 389084.6727 253635.1436 542471.0511 154299.7467 288268.3988 196008.0806 3,4-Dihydroxybenzoate (Protocatechuic acid) 3137.014 3220.726667 3258.590833 3581.055833 3365.007 3161.774 2186.336 2973.656471 2553.288833 2071.316 1933.488 1766.19 1871.36 3652.646667 1690.546667 2967.99 2098.514 4210.445167 3437.272364 1789.3075 3176.138571 3256.895833 2081.545462 2976.420333 2808.241882 3934.858667 4161.996667 2820.691 5244.313636 3984.113333 1731.433333 2270.747182 2810.418 2959.52 3924.791387 2787.584485 1942.165082 3373.611429 4856.4 4739.898429 2932.343445 3407.5305 Hypoxanthine 71822.60193 58720.40743 55153.55543 55759.87945 53974.39045 54860.23248 47769.57898 105099.1549 59907.9944 60642.60871 61997.42148 44528.73993 44446.8171 54641.58058 56921.88449 71844.84593 67348.07387 62997.912 65678.31459 45193.50739 56472.72187 55327.05261 42730.44394 58747.7047 53942.23945 63499.91187 68275.59206 51402.17928 55711.09685 56982.66003 43734.07013 47484.13781 52464.93111 74708.3397 70962.26493 69215.87762 64670.10853 63290.27533 78057.205 73420.10203 76760.06269 67105.98453 1-Methylnicotinamide 1633.6425 1508.415667 1264.228333 1382.44 1009.493333 1417.056 1297.714727 1355.8192 2327.8275 2265.025 3654.198167 14402.23481 1870.39125 991.082 1262.10975 1238.393333 919.3624545 969.732 1113.596667 1044.24 1210.6882 1369.8 737.01875 2207.825455 2051.024615 706.2 2307.097143 23809.33382 1053.746364 894.52 223191.949 1313.042857 6869.660099 20112.36237 1199.66 1403 1106.701667 1154.619857 1612.565217 825.025 1467.787522 836.6564706 Scopoline 35359.34706 31790.93212 37391.53906 33475.07081 35172.7025 32724.5652 33438.73897 43161.77067 44321.20035 38309.9784 69843.20349 18456.295 23569.56981 28504.75483 25148.3907 61674.41176 46685.21983 35486.01 87123.1378 25309.9088 52296.87508 43494.67238 23839.03197 52633.284 19089.9472 23459.047 35490.63875 21633.92617 39260.406 29206.11881 15643.45929 18357.66587 17351.4286 40534.939 34569.1334 33130.55806 22868.82547 38191.23263 46593.954 26254.48 43750.30328 23727.89571 Phenol 3926.6553 3701.890769 3422.454545 3534.232493 3505.153263 4247.149846 3829.631 6654.482 4529.96 5237.083538 7641.41925 2296.423333 1705.490036 4425.595 3139.0645 8196.205714 4640.818 8382.378333 6588.12 6372.639625 5740.601162 3281.723636 2511.9963 2774.893 2412.265333 3831.373 4212.011538 2691.175385 5337.6729 3844.916667 949.24 1988.415 1636.988333 3292.563 3852.1873 2758.701917 3821.635125 3988.6 2888.824 1553.975 1569.72 1916.845556 Gaboxadol 38436.7925 54655.40687 51703.42718 49651.30223 35099.9257 36392.118 27344.8345 54797.337 12709.57363 17157.79233 18998.24875 89267.98485 62499.33574 37036.04152 54459.67841 17456.0918 13251.99467 17160.17825 22279.59404 25097.94986 19472.20508 28882.64529 25662.23026 46492.28075 52237.3365 19106.3534 21732.797 29488.14855 59062.69845 21120.89335 102162.2815 51918.9546 48062.7796 27906.53648 33168.0312 18792.95755 27056.11633 25534.0392 13797.63655 31117.41625 67242.97685 25916.38467 Cyclohexylamine 23573.15039 30651.68708 38217.152 30662.276 31234.45533 33497.31792 26909.0135 21025.87134 35282.06621 33504.44151 25422.08217 25176.528 32993.19007 31598.903 30507.74567 29305.35464 26505.41495 36460.45532 33030.54458 27630.69281 34699.42098 30474.45444 26090.30542 31029.57456 22762.22327 26402.93293 24059.24824 27919.20163 21943.66043 24224.04898 35209.43881 24935.50148 27392.7157 24167.21792 32570.99481 23207.66705 24919.93336 27098.41087 28196.70601 31916.76818 30518.69269 17316.7924 1-Aminocyclopropanecarboxylic acid 6437233.894 6244698.277 5804262.044 6106784.693 6296816.609 6041348.81 9273616.994 9080565.82 9876647.569 10681953.85 7770212.287 7507826.526 5841888.477 7997010.592 6098797.349 10937576.02 9018905.971 9793998.362 8149372.852 8988798.608 5058158.631 4868076.511 5800066.649 3460157.638 4675365.363 3860391.713 5100017.17 4795047.372 5115137.347 6671826.848 3240131.741 4365383.837 3880756.076 3413517.769 4780164.296 5661561 4606091.153 4992607.36 6557614.707 3662069.398 8597092.398 3181487.152 Ala-Ala 71082.03233 35953.24121 61055.93957 49794.08677 35562.54 38404.86923 23328.87307 29871.776 26676.98232 25106.52763 49666.32131 53546.62443 94800.81032 67233.7248 32209.10064 34168.54963 31748.12274 67793.99274 64594.72458 34791.48907 45530.85805 46631.87889 49839.53609 32674.4003 73932.11467 49116.66328 43841.91783 43587.42681 49367.71463 37111.39489 25952.76227 50049.85185 63590.79792 36393.8 39983.75743 53895.85061 44702.43422 24254.57598 36747.13237 49739.88193 23918.44817 26392.22564 1-Aminocyclohexanecarboxylic acid 485503.7914 696058.2372 796760.0282 650914.9168 925019.8707 937089.2773 981061.7779 684199.9062 969148.3781 729281.9479 879982.235 686615.0972 990366.4071 1007236.331 941553.3614 993897.1114 759407.4839 898951.5066 684007.2835 818609.506 788624.2871 798507.9093 833000.5583 775113.745 533377.11 654181.704 737889.6741 838382.266 735898.0539 1182595.599 1053456.738 531596.3723 953767.078 581610.5832 516431.1217 707530.7797 835911.1385 846243.7815 827577.1954 599161.3769 703776.6683 562404.6866 Erythritol 171480.32 165114.3592 162421.5523 161757.1313 163280.976 152275.235 175742.9891 253629.4523 103530.715 165552.3812 141146.4208 247738.2297 197883.8911 222752.9911 216223.1162 167612.9816 129215.1966 127639.4162 153810.2877 121355.6015 148151.3308 159007.8776 176524.3482 140106.5216 210669.3804 121059.4464 133532.1911 144671.7882 172634.31 178870.755 179037.0886 186702.9624 228973.2144 126067.605 156846.0221 125180.6682 121354.0392 119283.2234 118496.7115 128595.8531 145293.5302 149727.693 4-Hexen-1-ol, (E)- 22000.37125 22409.76375 25482.91344 19946.20375 20372.38878 19524.84211 6258.409412 8319.5904 13449.21334 11290.9875 11406.37482 12834.09272 17525.20206 24930.66 15118.62688 26122.26985 18296.41259 32427.86856 24355.46712 16264.38594 23525.95428 24989.51556 19731.2625 16705.76913 38755.30824 34185.63938 34034.03021 26036.37412 27942.08222 27895.69947 20295.06471 20740.79263 28872.15229 26005.05571 19434.3995 25524.275 20963.3935 15609.04958 25832.40372 24955.861 24719.894 22350.59071 N-Acetylcadaverine 50228.43229 41924.51163 40610.34611 41885.04379 39896.27895 46358.15283 13412.12278 26374.00067 19569.39674 21333.60911 18350.108 13110.65917 21659.395 8730.584211 9467.648909 15062.21767 20506.6939 30917.06684 10720.42953 48205.71089 9186.67825 10776.97065 13406.37033 21041.60726 33653.18347 34759.00088 106866.434 40071.23147 12523.09882 221305.2384 75534.963 25575.01667 94756.48632 48114.18333 50054.39821 131416.5456 55232.95221 44737.81458 156733.512 85076.034 14823.00573 63700.00222 Malonic acid 26218.03222 23241.21222 22212.269 24129.924 21789.342 23570.3385 32721.42917 40677.89 18353.29167 15302.77817 22908.88212 34778.511 26011.54833 22041.65833 23181.3445 18548.70967 16299.2375 14946.03917 18097.81895 30236.20444 17337.79506 26801.9025 32374.1125 18734.15306 36212.093 31314.45156 22232.79505 34942.4715 36559.65767 32636.57906 28566.735 30329.19633 29477.33494 30999.57233 28643.7675 25919.74517 26558.89922 28129.26911 19335.05722 18274.13733 26481.3395 25477.212 4-Guanidinobutyric acid 412180.4317 432057.4682 378618.4094 412946.1605 381006.6214 415230.8569 382792.2176 440705.0095 543534.7576 475176.9978 533173.1995 287775.4481 385264.6744 371215.1336 261073.8562 541526.7333 337265.2877 354681.4564 430810.8653 327520.6715 452727.2002 456734.0031 306760.6472 278948.4447 224606.9748 319198.9758 580532.2071 370751.4065 371674.0001 362466.9811 249906.08 317666.1565 243915.0517 364228.0774 363569.2102 417467.9051 341822.0952 380004.7805 493860.4504 412214.41 417150.9701 323088.8888 (3-Carboxypropyl)trimethylammonium cation 339034.925 284410.7811 282684.3274 286739.4639 287241.081 270568.0099 459061.944 319343.1721 315877.2579 347661.5166 408949.4789 269051.5703 273792.8901 328407.9883 228519.6016 420094.3122 403559.9686 383500.0828 292800.0983 316964.1637 318005.6878 346865.121 321029.6331 282360.9275 248806.5906 175362.0383 224083.6617 248612.126 284738.1326 310910.1651 388451.6141 247207.8096 190193.7192 231608.0111 328438.209 278738.3391 297296.531 277953.7046 297102.5503 240432.6636 222430.4069 247474.3973 Coumarin 62795.82925 52987.19143 65203.71857 50746.54425 58280.35079 55832.85714 17693.766 21658.38825 29777.65983 28225.68729 29078.97742 6380.319 63891.94286 56887.09226 47464.445 60768.60527 55571.16571 72975.6015 49698.16656 35330.80155 52804.25891 72151.086 48524.81865 37702.74857 111581.8 91314.28553 91782.729 74535.13714 66480.96405 10824.70909 57343.86884 64675.48125 72224.29238 67129.45 47033.9375 65464.74 65979.54369 44614.7375 66573.063 56525.83153 66724.57407 54946.65769 4-Hydroxycinnamic acid 11329.31647 13107.6382 10194.54283 14991.45333 13810.83735 13010.13714 6067.123636 6288.775923 6229.729333 3652.2125 9918.806842 9215.755154 6830.8335 9730.658438 9078.9 19594.31575 19098.33429 15568.38621 13401.47322 14843.30114 11174.12211 10504.64842 17767.68846 15809.5125 11313.04667 13275.46308 6855.681763 9901.925524 18022.61563 15268.39309 5377.460917 9429.137538 13049.8125 14922.2616 15370.68177 12615.87986 14461.61992 14740.62 15279.53586 15384.53321 15599.53279 16333.74619 L-Glutamine 6037.836619 4530.539273 5579.4195 4572.527273 6417.866667 5498.79 1631.4025 2069.41 2840.15775 2133.590667 3920.458182 6281.442857 4412.721429 3278.22 4212.747 3656.417143 4188.358154 3562.490769 5291.625 2800.28 4909.016667 4482.163333 4212.474545 4036.316667 9574.327611 9699.410077 5426.653846 5908.977643 9802.748571 8789.255786 4663.815833 7554.9105 5636.178333 7981.701092 5243.665455 5468.151 5080.279167 7031.218183 5736.898556 7101.154286 7342.768474 7410.55 L-Lysine 41923.34715 48187.6934 41770.15538 49256.12445 48388.43571 50266.238 39684.0883 29309.875 35352.26953 36726.2655 45222.55378 27950.1453 32851.89618 47074.2809 31356.9714 71956.5776 65534.2893 61850.9429 55369.509 43435.9305 48116.98157 34073.6102 43563.17625 56017.08482 41418.97985 48048.843 43446.16505 52642.13625 52917.72574 44599.5265 37654.2 38898.6774 42384.3953 49919.2483 55729.48316 47047.03415 52671.1251 55197.9805 58450.1939 47464.27271 53493.28311 53454.77574 L-Glutamate 1443946.244 1388932.21 1351400.034 1382082.542 1395115.289 1403237.283 1502286.295 1711181.301 1544743.913 1658030.118 1620245.927 1593929.901 1564895.102 1821114.643 1529404.906 2094182.406 1877345.72 1561029.261 1601721.303 1312938.598 1649076.272 1551942.395 1510443.429 1601940.952 1429436.624 1317286.979 1420036.233 1571391.774 1535717.436 1566967.086 1188843.139 1199903.77 1525184.783 1308585.242 1684559.821 1328969.041 1479973.463 1482969.579 1268807.143 1131850.047 1616579.312 1441585.245 (+-)-Mevalonolactone 202514.5143 159838.1984 131943.4388 169864.2842 177156.5375 213662.0521 250150.1466 230143.1451 270324.9461 257313.1414 243705.3553 270048.5975 228005.6029 259164.9753 197747.2356 393030.4496 206033.1228 542632.7205 328648.0452 342373.9313 221779.735 165830.8882 173406.3894 121919.5357 83691.85813 78634.69455 121847.6163 90462.62541 160505.7164 125967.0428 69799.66473 90206.33624 71667.06315 79096.27946 116087.7967 90479.61153 121768.7665 189567.1626 124257.3986 69136.8145 84226.45125 63886.74714 Citramalic acid 34112.47374 31655.06667 30008.65689 38881.33387 30031.53341 30593.99933 28967.24055 36844.36168 29123.59129 31081.449 26637.05816 21674.88268 31548.44862 41618.51412 41870.49805 20729.69024 37381.63063 57564.37456 30450.36525 42340.86261 33225.86526 28227.18347 23983.33583 25314.54825 31120.93588 28142.27806 28296.625 35074.24971 23306.6855 35390.24476 44558.83872 32886.19853 26365.724 28596.52342 35963.305 30774.08017 37320.37944 31442.76056 46365.44456 42959.87025 40808.3725 37849.73006 trans-cinnamate 26481.988 22146.74583 20436.23933 20910.92 22574.18415 21896.74356 9968.7296 21856.10175 14131.1835 17903.062 13647.58267 20276.44642 25595.85639 18180.35007 15658.73895 30077.65271 28890.95553 19305.862 28598.11 19644.94207 13600.31922 25426.968 29341.22489 16709.94222 51287.23871 27289.41475 24785.78081 26429.94314 21813.45523 16900.62953 18156.98216 25842.02764 26143.01493 33228.71274 21389.22626 29447.86708 22525.67722 16908.73233 17211.57495 16759.76011 30639.0754 24760.45235 D-Ribose 193293.8953 177127.928 183746.7626 171580.2951 169787.6899 180588.4719 245906.038 266595.0668 166742.4295 166938.0149 176455.1036 181386.2531 159981.0711 184265.0794 172464.6228 186020.0039 166644.6985 175801.3629 151726.5395 108817.4988 141262.2843 158151.7138 156897.1627 152549.397 300318.2524 213685.5571 192390.5475 201241.0055 232740.1891 194371.9755 108129.0096 215133.6856 131248.0348 105488.3517 140134.3605 143937.5786 134913.7361 104124.2239 89948.0367 90985.07465 165228.3776 120998.8172 L-Methionine 59190.8798 56154.28714 49466.55536 53143.355 58656.91841 55861.41 22925.29779 45762.7815 31102.09667 31418.533 37257.53257 83689.28571 38398.87653 41448.89929 41567.28214 64623.87522 88948.44 61554.06833 77964.48283 44805.59429 32972.66986 57355.96164 84115.17957 34752.79971 177946.8267 84237.72667 39756.68193 84719.90122 56291.3112 47293.35621 44025.2582 80242.537 83017.28965 76058.5578 56729.47821 75072.93 64581.44526 39074.735 35018.55 48702.9725 78071.53478 58921.35029 L-Arabinose 27351.04092 23401.16515 25320.85545 22757.65922 27852.05737 22634.39232 23591.86017 27708.83363 17870.32083 18566.76933 21253.73116 20351.42847 19438.75639 20313.185 20356.506 23600.07748 20049.26 30471.41067 15850.34439 35928.363 16479.82221 19892.98331 17818.39826 17679.54741 31393.58068 23693.32352 22748.51756 22712.9025 24168.68748 21904.54579 14001.66588 23903.69867 17967.57343 25784.05115 21678.16373 19130.3856 34905.09918 17013.44632 52050.04915 21280.87225 23221.53725 17994.86489 2-Methoxybenzoic acid 10568.90182 10170.38408 8943.8025 8859.28 8133.089774 9975.238143 10057.77537 8166.262242 9319.616038 10911.52214 7328.813914 9662.926464 3189.457667 2279.7 9881.265598 4230.0171 9061.105746 7966.341667 9227.365685 11994.95965 7699.6305 9181.578471 9788.235572 9573.245826 9759.628924 8429.285127 2446.47 9359.688073 8453.466054 8296.808853 10193.34187 11229.31 9875.714931 9307.334244 9287.32552 9608.458157 8905.912984 9383.769423 8270.763164 8833.61792 8784.254959 9404.404388 2-Hydroxyadenine 653358.1545 685027.5168 608282.2933 674443.6486 681269.0093 601057.5493 596558.2251 601388.433 554043.7785 591429.5831 557579.6984 518522.614 455637.2539 550205.7786 522648.7751 864325.8303 758395.7903 838338.1588 799194.6079 556225.2154 768548.1473 648018.6606 604991.6106 670246.5666 636055.6121 520160.7493 676662.7 554706.4944 684724.2339 655688.4406 512111.655 591185.3445 505440.7399 545768.0863 714204.7098 526297.9905 668809.4948 640867.5533 701629.3157 619714.9155 661482.0767 686538.3096 Pyrocatechol 85504.12276 78873.991 69725.76625 74724.93438 74846.21906 70109.79244 81479.24267 39346.412 83768.55257 92685.0801 45880.69267 67758.40158 69451.84278 83095.0214 55155.72941 77678.50422 101090.8499 57553.84388 93458.384 46419.99339 71968.55824 83893.66541 85026.55211 99962.7941 99578.97437 84366.41505 99473.7168 87966.96 86437.8476 89850.75893 78843.92 84248.6155 73223.14756 71574.01794 99826.6414 94019.1455 89695.33114 84198.6285 91342.37081 91108.11436 109076.6907 90883.60925 Diaminopimelic acid 88052.60533 70166.87127 71606.76 63721.43906 62713.62563 63336.75267 58419.571 50379.98271 78207.71347 85893.44021 55255.45976 41159.703 69780.39 81885.483 68091.28993 119783.4001 107624.3714 95710.03077 66609.81429 80808.12429 104361.3488 78202.95706 104511.6612 102843.25 46410.51167 51729.24038 62074.89357 54474.81 35994.54 85588.2305 24498.55922 28682.1724 49849.33593 62972.68787 97629.82306 102029.661 96517.47877 78958.25494 60419.92035 31371.222 77000.91963 34079.20847 L-Histidine 35833.39265 48260.09107 39748.02828 55768.5074 69067.81981 69738.41294 50592.12 29618.53159 44350.42208 27963.46306 48396.2181 34717.2877 31573.92436 56252.73804 39242.00767 50497.25571 67579.98 83662.00593 48084.32014 57241.527 63253.22575 38509.40083 63679.95426 73269.49933 56782.93613 81717.71003 48939.22447 75559.42235 60917.8896 76029.10071 84224.78725 57945.085 65144.71324 48893.9394 65807.15752 51794.145 79703.17354 85621.29247 76623.19116 110736.353 65502.22513 72821.50352 epsilon-Captrolactone 32848.23497 32797.145 29792.67833 24771.75085 30569.24155 39217.8055 31094.35261 25763.98781 28860.17265 31587.0095 29500.18569 29458.70712 29678.04886 38679.07333 26950.60824 38202.01127 32305.28478 36060.05624 30660.6285 34142.12532 30221.72763 31456.58232 31257.24103 28889.59506 27783.50905 25960.63682 28320.43609 26680.82433 29362.81937 420.525 30046.48362 29751.16518 25831.58094 30105.45255 32277.8898 26771.75771 33709.95808 26891.18355 33032.92881 39616.62805 28669.71401 28570.45174 Gly-Val 143825.5582 131356.5636 191052.648 129813.6526 184489.119 188922.0336 30066.24417 49661.78582 59453.25926 52604.48782 61818.83765 81689.16429 135299.19 183189.229 129573.5285 168876.9537 99205.98875 192256.91 177687.6735 124630.7026 183493.6827 202458.2407 101280.9299 105461.2346 209956.7206 292968.5967 280376.9108 162409.0626 172759.3042 204414.2324 99657.94968 167386.4624 148097.478 138279.4511 100442.6025 113238.1432 124561.2075 86677.70535 135049.6575 123469.0409 132961.1009 110467.1515 Caproic acid 85428.026 81027.95375 76946.92931 75981.15613 76783.641 75077.66186 101997.7313 151502.1349 100444.775 198980.8144 174148.0228 61266.82931 54566.5546 82764.39769 59285.42485 248483.6148 81846.89831 167472.6413 98387.17265 114503.3284 81186.4105 73069.71333 75710.06586 56096.49946 60862.04067 48223.24607 119009.554 117713.0295 102676.645 74468.20118 67164.19892 55976.11071 52345.32786 64738.45333 79635.39062 127488.9394 81261.0068 82506.81 77552.01212 52141.15985 54147.12144 56879.97429 Pelargonic acid 85105.36865 62953.02963 69367.14852 68700.18932 61868.7944 58748.1166 60299.69549 56123.00238 53287.20341 67689.89087 53323.61082 46754.14348 69499.37015 62120.54126 80476.561 64571.64947 64960.13606 79021.72151 81740.57268 46861.58374 88242.44285 48964.02429 56401.11829 80501.96267 74715.11064 86950.63912 70137.0168 71272.76622 59753.22516 56170.64296 65381.26502 89170.44773 68679.96192 62232.3493 58048.53937 55101.05828 64217.12603 57280.40112 60903.78188 106256.4632 82210.53412 65428.38064 Phenelzine 21155.069 26283.31708 25275.52693 30716.7675 32010.07213 30183.56771 13745.09429 11586.06521 14912.3175 11424.96 12094.63821 19751.1664 15001.41573 22401.6688 20192.14253 39306.38631 46064.42133 29778.88725 32285.73646 26345.17532 25606.01077 25212.93312 32595.52106 36823.71565 26629.39179 27967.64608 15588.65122 18443.0784 17158.26775 17818.905 14952.48048 19411.33333 24254.48 38563.00046 33443.56 35758.71 34430.23094 35118.07284 35766.99017 29164.509 29300.60625 40223.1804 Guanidineacetic acid 30043.82828 26847.78632 25214.75593 30291.14859 28502.273 26398.88765 22618.44433 38286.14256 10284.68333 13291.23116 19964.77305 17511.42857 9891.390571 25463.00772 16078.593 24888.14614 26113.40826 18309.27065 21489.26306 9831.725 22958.71503 19074.85791 18932.00957 19587.07492 49505.91625 33854.01429 21990.74 53556.04737 26807.69374 33040.48129 38542.99886 50544.77941 47689.11788 30174.02147 25955.84 34321.365 37500.65789 22182.06025 21055.92003 20061.17562 21758.44053 34955.64394 5-Aminopentanoic acid 71053.50379 44298.9405 45549.47367 44400.59246 46420.1985 46974.89932 29220.33944 40923.30228 49005.19721 24531.165 49595.20827 61308.35797 42116.228 44835.04421 31332.94787 49217.08858 88799.76385 82174.12773 42086.7825 61274.04078 45658.20948 84729.10491 48971.72 35439.79909 59866.77288 69144.7663 64274.31488 52391.13546 57450.60692 49101.36 26863.434 40377.645 44044.31308 59275.83314 30648.3741 37155.08004 97109.47544 77088.49668 40051.38788 61841.56231 40942.83252 50621.50683 Isovalerylglycine 153115.7909 114906.8449 105525.5569 108921.5399 108492.8738 108564.7742 102877.8265 104317.2654 110536.72 121699.9788 89972.2326 116091.7728 172689.2758 176617.3528 111331.584 157334.2696 106312.6669 248380.9311 194120.7034 203311.6803 182842.37 166488.9107 112992.816 126546.9245 119799.9777 46622.94318 95046.2072 87709.44353 100110.1708 104486.0445 81137.06382 69355.55077 93272.50987 71336.76007 113440.4494 85434.71633 75289.59763 97230.82819 103284.8061 101385.5192 70848.56407 68252.23481 Acetyl-DL-Valine 280141.7016 260331.1961 250903.323 259170.7073 232985.6078 246003.0014 362135.8785 154542.3305 635661.8363 1184650.491 380704.54 149218.5255 412034.3919 577202.6266 214848.704 448210.3913 300635.0293 304737.6273 344911.5 319628.7034 251510.7088 582739.6535 168829.9019 428338.7647 324388.8147 139079.6505 196424.5402 433562.768 212217.8266 200768.7204 566470.9872 134202.905 110513.4261 133115.5699 305800.6669 133189.49 127827.4694 289118.2017 169260.9882 328640.4906 150902.3242 135203.8997 Tolazoline 153719.4562 136043.8215 128099.9948 122961.2752 134651.7568 121453.2594 513410.6994 136375.515 6355.718333 151891.586 115158.1749 227041.8381 112464.3776 4520.28 128621.2569 191781.9895 146357.3709 121416.8262 102833.7079 4576.088 131990.9394 111092.109 127141.5764 74623.01909 91215.5475 94104.52405 234182.6339 85258.45419 81083.97304 81108.17452 103325.0718 143402.1919 74459.649 104027.8175 126265.1036 70614.61541 158975.9029 84559.001 165932.344 85962.6109 81792.38957 77078.34391 DL-Homoserine 300829.2855 279866.1316 276103.8243 286521.7514 275466.0747 277996.0075 82990.73833 106839.928 158540.0753 136038.8614 126145.3573 175809.8087 267219.7953 316628.7222 188562.4669 285097.9022 262060.2071 424052.7971 229777.0945 157937.4264 303866.3625 330832.2875 218125.574 217099.3953 488497.1149 437680.8539 430679.8073 379122.6071 373441.4693 316908.6928 214231.6367 303768.1559 353079.1896 283727.6798 208472.1428 294059.887 268127.506 188432.556 312248.4485 258387.9505 304773.8383 256106.9993 D-Alanyl-D-alanine (D-Ala-D-Ala) 30361.75129 28469.10118 20698.42384 28562.45408 29742.16945 19921.747 17706.25714 42650.63419 39795.16159 34230.26659 36876.90225 37333.70698 34723.68562 36521.8193 17378.06842 35569.43774 35866.16066 47131.94273 30713.73545 38205.05503 23699.69191 34876.8905 33844.49128 15612.15 19096.97491 34581.65496 34119.99497 30333.93949 36638.67062 41351.13718 25603.75736 23439.74583 48638.63433 29332.74061 33219.47096 36366.58033 23418.23876 20870.66756 30447.69827 28956.84834 33730.15462 30984.99127 N6-Methyl-L-lysine 21681.97733 18529.34485 18957.35415 20643.2689 17094.22 19657.78815 15613.27105 15101.1528 15486.345 16238.7715 16392.4252 12853.56416 14667.33 20109.4603 12966.2454 23482.8123 23390.92411 32928.927 22606.80915 14116.43056 23753.93926 20065.44556 17596.68589 21010.2738 29075.48905 38268.291 30403.50812 22018.5338 25756.87968 18184.91684 22359.75019 23358.7395 21192.7185 23998.88567 20475.7741 24132.75345 18006.64784 19241.01586 27066.7048 17968.42826 24252.4107 21682.9305 3-Mercaptopyruvic acid 23666.41 19916.33333 18528.905 18321.82 20892.66667 21757.53 7015.214 17396.68429 10507.49671 9761.338257 13371.28 11088.225 9099.569167 9805.9 7464.666667 14020.38 18174.43286 48576.255 21164.14286 17998.13286 14333.365 9114.3 10322.19833 14638.44857 9719.34 14581.53167 7521.631114 9231.572 11799.513 9910.790429 43807.577 17965.735 8438.562714 21291.5259 6568.191667 9830.579 30115.21336 13710.02727 46568.71333 38525.36571 9552.578571 17766.48557 3-Methylthiopropionate 8436.257143 5965.224308 5448.072842 6147.963 4918.213333 5673.7541 7843.312385 4064.395385 10354.5 16294.82833 9895.229143 9071.035167 6281.09625 5578.1057 6375.595364 10519.97333 7787.298933 8260.301538 8411.448182 5420.013818 4677.799077 8380.77 13768.65653 4891.663333 6047.645583 3563.962875 8519.832 9581.148103 3024.567 4170.166667 6077.571667 2405.898 1818.22875 4239.576 7208.230769 2218.554286 3629.266667 4527.981429 4542.115773 3099.904615 3518.285875 3801.257778 DL-2-Aminoadipic acid 19617.8235 16403.695 18470.05335 22873.81844 20638.52156 21218.84364 37100.86936 25291.33356 15784.05319 21408.32765 15615.93813 20386.49362 21137.26956 15013.65731 13462.10775 28756.77 23983.66483 21467.61056 22117.06996 21849.55861 35917.07243 15742.89181 16829.94806 20609.9415 25903.63286 20494.38872 27694.83227 14034.56794 22117.36928 17755.96283 26651.33444 19615.38656 15886.99369 23980.09742 28545.92042 28046.249 29816.14224 25378.42428 25220.95983 17009.307 19963.04933 23782.896 L-Carnitine 27911392.92 23966158.26 24096667.88 21454232.11 23118823.99 22063355.05 22257065.23 23603339.65 23296186.66 31305850.37 24357315.93 22432192.79 28194459.3 28041288.88 26763025.4 27736867.73 19742025.77 26946477.43 26066838.19 26062974.33 28711447.38 27230479.45 27711046.9 26993217.62 24822937.96 26402256.31 26933601.93 22997152.27 19819032.06 22105255.77 22332242.83 24411699.29 21775120.12 18444912.13 21048298.29 18518938.26 22194558.59 19736094.6 20487697.46 22296424.68 21287338.46 20170123.11 Betaine aldehyde 971515.9937 929140.8608 931051.5937 884750.7027 811819.5092 855058.0648 1287466.181 921816.7614 2248275.242 1636101.778 1242209.336 645361.9746 735383.0244 899766.4383 818185.1495 1488000.232 820767.9257 1298310.082 1212620.709 1283257.483 1073690.919 918348.5993 747006.4433 1047080.467 518490.0727 717219.7012 897119.0055 690119.1167 878257.4211 518005.25 1143348.88 599222.871 424047.4046 581626.0633 654917.3353 786751.7822 667765.8988 875312.2907 772285.9521 690744.8742 666191.7772 597055.8996 Nicotine 204250.8352 188779.5342 199002.3761 198723.7149 179801.4324 168211.6605 331282.902 443638.7676 217116.9464 264660.9486 308572.6 322282.8821 242995.7916 257109.9358 303282.5801 259351.7937 271678.0906 312681.1224 223349.6763 366740.9539 233194.3733 240334.53 324374.6792 234055.47 240404.1038 254142.108 222862.113 260653.6906 273412.7296 265324.8306 201784.3998 264306.3065 620496.6216 260505.8908 283557.1194 250860.8838 292245.3926 234222.1455 218722.3899 346460.542 323754.5898 360810.1291 3-Aminobutanoic acid 24497.407 22791.31281 19741.15072 20686.671 22276.06144 20764.16492 23595.67207 32308.4243 18973.19017 21476.3088 20200.46556 22843.08306 21020.34589 24995.94889 21286.30641 27501.60276 24053.74184 22136.4962 21813.52886 33475.27017 24074.40233 23282.77522 26221.86661 20232.91563 23908.81178 16490.97353 17667.19122 24058.56954 22169.52133 19413.10853 19524.97853 19411.58411 21675.64428 26572.28305 25946.58453 20152.28206 22278.4297 25993.18037 21784.8425 18596.55411 24361.83312 24462.5555 trans-2-Hydroxycinnamic acid 57042.96375 92532.09508 62816.71405 95231.3535 90767.75737 92058.802 35395.94667 42949.06 41521.11895 30468.20319 51689.40667 63815.92069 40984.24331 59757.52389 49983.05 105941.7623 118722.6822 95120.69761 88110.15118 84410.66905 67738.45505 71663.99005 114168.2313 98539.80082 62622.90856 77627.57053 41474.42531 69378.65465 96424.109 77910.89575 41972.09333 58582.77925 71734.08035 93599.94019 89123.74542 90685.63847 84354.30882 95875.2675 84173.88494 96553.77589 93348.3438 114935.2447 DL-Methionine sulfoxide 49097.76719 46152.33394 38826.492 45877.513 48329.1396 45063.82032 21180.1935 30146.3419 36293.84688 29196.952 35564.61025 35768.88095 27284.22535 42630.39856 34410.101 62545.07105 54550.49143 48138.85494 60943.91025 51795.15855 41256.46111 34689.62606 49980.29474 33489.39843 54078.30762 38330.1302 29430.091 43536.83565 33963.39556 35307.45556 28856.94263 48560.193 54367.09083 46572.36155 38543.82226 40736.26 38141.93672 37564.71094 42732.10974 36572.8545 39532.48085 35674.20888 L-Phenylalanine 28126.07991 28475.9263 21893.76431 31721.47074 23836.68012 20647.48525 21088.15333 17727.06556 27528.12 15733.25 12456.84 17517.48641 22119.27289 27893.40144 18628.96809 36814.29578 27280.26306 9264.062857 25165.83927 17489.26925 19520.9 31509.77824 24406.84954 12326.72002 41724.71104 55106.7173 25090.28658 41195.90018 35352.89654 27319.502 23163.1708 24323.89471 22135.29468 25509.7365 30401.72413 47437.70431 20947.81237 18807.18661 36483.37867 23488.62503 16953.4768 27211.54971 3,4-Dihydroxyphenylacetic acid 1511.935 1674.5238 2059.108333 1989.18 2099.951667 2358.1555 2605.395 3343.68 2237.3 2984.122429 2598.423333 1633.855 1489.316667 1367.6 1416.8852 3655.368 1820.658 2291.25 2669.464286 2856.326 1338.4602 1519.56 1605.673333 1359.871826 1565.568 1732.47 4315.05 1455.35 2635.813333 4072.96 1815.448096 1019.445667 2209.125 1592.32 2752.3573 2666.028 1102.5556 2886.142857 1814.843333 574.6659912 2993.976 932.7789734 Pyridoxal (Vitamin B6) 132556.714 129357.5807 128970.7269 129738.0789 130861.0343 127824.5858 171893.729 198609.9844 127848.0807 116363.5518 123768.975 123577.7655 105057.5138 124526.3576 127334.306 124063.1213 114607.4539 136608.3902 118920.293 78136.15933 95896.96469 102026.1319 114395.7988 121756.3638 195076.8587 154557.5063 138863.5017 150299.9541 165610.649 141908.6623 80091.52437 141833.5644 107380.5446 83878.79044 98204.4545 96458.55541 95271.89821 68991.963 71307.63848 84742.92424 116828.3647 90580.413 (R)-3-Hydroxybutyric acid 273278.348 243274.1554 260351.3628 228169.7279 215157.2071 230555.1517 96638.14008 351752.544 165783.865 365830.4833 107943.8776 155409.1046 180396.998 260883.4973 387408.7554 166296.0065 147655.4573 710627.5607 280697.925 254449.4678 388733.6459 201268.1886 171369.1283 379537.2532 280205.608 206884.8065 156859.3811 395312.3765 136163.5873 24215.932 325620.2044 293973.2915 223582.0232 134402.3891 408086.0818 245311.388 279175.353 202572.8824 177119.9336 385661.3224 357938.6158 216370.9448 Pyridoxamine (PM) 12717.66818 15115.37781 16254.90335 15352.28933 14079.52105 10944.53223 14002.70519 16064.06833 12692.91171 12812.02975 12035.42333 13064.38555 13384.46622 14781.2273 9224.919 15030.21616 10979.65094 12804.99194 9469.325833 16042.3198 17497.64588 19155.69845 8930.392 10204.97138 16098.39429 17298.45444 19047.72358 14063.04 16225.445 12428.01222 14785.70992 17909.52737 14368.113 15842.57043 12576.74537 11295.38824 13774.29553 10235.58324 12013.29539 13996.69289 14243.47467 11247.06824 N-Methyl-D-aspartic acid 23098.42091 23623.15545 22250.94 21778.35 23428.746 22710.93333 3798.433333 7782.075 8516.9889 7385.55975 7996.0945 12330.208 16365.046 22099.584 13506.54873 22972.89617 18739.699 29761.9326 19675.6155 10690.38 23519.85417 23256.09082 17113.32175 14936.3613 45592.11429 47009.85545 31145.13522 30174.2259 32694.462 28897.339 17552.80633 25474.12908 26408.047 26449.47292 19271.0724 25284.33218 19611.012 16537.00078 24850.84064 28357.40018 24911.499 21786.4944 O-Acetyl-L-serine 3800.058334 3869.282 2941.373722 3903.497857 2920.816353 4047.534833 3147.16 3544.65012 4128.705 3073.372675 3988.614313 3578.127232 3184.333539 3746.866223 3991.427209 3418.36164 3842.301333 4871.431125 3843.185324 2098.884583 3140.699571 3616.788574 4126.210222 3611.6496 4028.420081 4566.051016 3755.384027 3926.128046 4026.793881 4353.882114 4093.89115 4287.476982 4660.625704 3978.999908 5205.424951 4069.169286 4428.754234 4698.773559 4466.334226 4302.260764 4483.041406 2941.81875 6-Hydroxydopamine 14210.705 12463.38746 8765.194286 9005.5 11059.0942 10095.73331 7435.698182 11878.61111 12415.69 9310 11948.73372 11143.63327 13410.04455 9687.15 10892.0955 11503.8 9728.07 13074.82675 14828.78125 11398.08 11479.98425 10206.79436 8903.58 8938.928571 16172.94141 8867.668176 10286.65846 9476.164286 10497.49385 13828.01455 9502.003636 10288 8203.755 11607.88909 10238.00667 10037.62857 7487.872857 9122.421 13799.05026 6846.376778 11437.785 9893.825833 3-Methylhistidine 167183.2158 194525.021 150539.3392 178635.262 176862.6405 207016.7801 271239.8829 148005.4875 221190.516 199212.9085 257222.7849 193213.9545 198364.936 195868.3708 200467.392 292106.948 221756.7319 206569.3461 204179.3743 163168.2313 235249.6856 187803.309 195256.5927 261277.5717 189656.488 152426.9885 162655.4455 141853.1743 140844.759 140238.703 167575.2851 246847.2578 149823.2591 190189.2345 165492.4399 162115.787 213001.9939 226164.0969 191336.6379 161285.9837 193093.0745 143146.74 (+)-Methamphetamine 18347.0584 14574.49933 12213.864 14360.85554 11826.04467 18281.9361 13846.51206 16158.32469 11628.44614 13437.9852 9801.089656 16012.79375 11886.16688 23525.05125 14149.10575 12654.56279 9656.938586 38732.89 18461.08489 12607.05707 12062.67447 16187.90344 15839.07989 13143.7472 52431.85724 14793.59442 9951.079133 17221.04132 11153.65556 20241.44456 15851.49611 10011.22676 14483.08801 10149.25965 17350.26038 13438.86189 14154.53414 18819.67294 11341.35953 20826.81131 20525.67207 15662.36031 Crotonic acid 40409.78294 38470.29247 36934.404 36495.732 34375.32584 33087.17317 31572.61 60569.57561 37958.8 74747.33834 30313.27184 37527.213 67888.71 69169.1962 47660.53642 55652.19817 27194.97733 45202.94937 47457.92937 33400.974 45403.52483 42519.6 35336.39274 34851.6325 33219.98842 22277.69047 32271.80621 21360.51168 22681.94717 27893.91367 31730.2755 28673.28205 26700.41528 25528.85883 35616.22767 29074.93559 23469.11228 26654.649 24400.07867 27243.50779 35391.18822 29585.63842 Propionylglycine 603391.2 591918.183 580352.6307 566264.407 585386.6976 564128.1156 186158 260837.0198 256615.9954 232919.3998 319116.4153 384154.076 467072.0237 463520.655 405110.7837 429932.0304 528536.0388 620479.651 449887.8136 255910.9767 502104.7 489410.3505 396298.1399 414067.6239 1328906.546 1078970.22 840803.8452 728872.9872 821297.6441 747160.2918 526599.774 715163.0914 868996.9123 626618.4164 638704.8896 618504.2726 541331.5129 511774.2293 683547.4944 679263.5069 613245.3605 663102.0341 n-Propyl cinnamate 7035.8814 8109.1901 4944.342857 5703.15075 4061.811429 5550.436889 6463.44 7477.9571 7494.594545 7077.816667 8495.411909 7897.820267 6552.3525 8250.5856 7592.4 7155.140222 7174.513 7564.435 7336.5009 8762.141167 7081.2635 6944.466667 8800.5808 6212.066667 6740.185111 5964.817091 5126.378889 9576.266223 8374.450909 6546.75 7600.55 5952.618 6423.532222 6398.271111 5713.186 6317.268 7050.296 5985.622222 7161.315 7594.186 7641.7759 7942.82 .beta.-Homoproline 119801.6842 113957.2565 114663.8148 114046.9735 101499.6777 113955.5044 72251.47341 77445.316 168054.2565 164538.9604 114275.5955 61227.97674 96658.25715 169650.7344 79405.85879 231819.7508 62048.23675 449003.1721 259879.2761 112463.862 153875.9187 102603.0073 56590.56562 84533.45112 37293.35475 41794.91472 101654.6825 39915.10974 33571.43539 36507.43419 48502.52647 77227.98353 34393.44012 45212.26924 58996.83078 49877.94825 64109.51737 58762.37363 84822.23125 53173.53947 84419.00688 58230.97694 D-Ornithine 162267.3643 152479.7956 165634.1596 166366.1943 173211.6671 176764.91 162896.3216 110725.8623 233791.1899 144158.3773 80030.72 146259.3728 106167.1494 257625.541 131233.7772 158397.7639 128095.36 174694.0216 87594.8955 128455.9015 155839.541 104980.7321 144969.9056 140822.0621 168194.455 230230.0886 212285.3326 215385.9642 207592.0175 360766.5319 131133.375 188521.3757 274139.2078 114582.4518 175028.4148 110596.1415 202708.3364 197590.0554 119728.8657 147228.965 232397.3556 181194.4809 9-Decen-1-ol 4219.164667 3880.414444 3568.318198 3796.730889 4078.811111 3848.479105 2709.9695 2986.553955 2792.493429 3572.886316 3541.168 3165.961235 2801.805 3270.315157 3300.083811 4367.012143 3182.494 12553.2 3040.5375 3924.346 3390.65375 4643.702595 4373.912903 2489.985563 3800.996167 3552.619263 3387.022737 2679.234737 3401.465083 2784.957 4971.377231 4075.386182 2889.009667 3358.966118 3916.996842 3336.636253 3667.875313 3731.659307 3666.151 3176.5075 2801.836389 2970.382105 N-Methylhydantoin 5426.867 3216.695571 3775.2 4723.580889 4487.70075 5362.747929 9793.362013 10249.01687 13621.77593 1780.02 2053.652 10820.37248 3658.317 4738.717929 2832.835615 5483.994583 3519.917647 5481.099692 3935.108571 2415.309 3771.965462 3203.3 2372.832857 3278.96 7678.71975 7247.461667 6025.606286 5414.767143 5348.182737 6225.621667 3812.021786 6052.067667 5299.497 4774.51125 4034.8 4844.44 3685.707125 2165.439737 4205.788 2899.23 3956.264 2546.775 .beta.-Cyano-L-alanine 4481.685144 3127.181818 3088.77 3215.530522 3012.033333 3114.8325 3350.720429 4500.062875 2548.3692 4172.4515 4303.193778 3563.5225 4844.697 4854.617004 3611.331389 3968.585833 3196.38 12147.505 4112.814286 3598.62 3979.225714 4957.684857 5342.283143 4254.337143 2408.028 2139.911312 3310.275 2536.618333 1761.052429 2148.931431 3349.30392 2176.48 2588.431188 2572.289246 2919.046 1606.4995 2626.405714 2353.455 3015.916809 2866.352407 3149.109192 2668.549445 L-Arginine 2984212.487 4472477.784 3651574.891 3985655.531 3940571.854 3045558.026 4130817.013 2887723.465 4218160.906 1787892.769 3559371.036 3515241.849 1162112.526 2888072.244 3011784.383 3092817.926 4509406.735 3497709.291 1885441.449 769640.4791 4066861.429 3670939.543 3388106.182 3478656.968 2138609.572 1599566.456 2250123.421 2986278.284 3598741.552 1381180.234 2179343.233 2331334.145 3630456.732 4039740.814 3795763.128 2652148.043 2695368.495 3804680.085 2788216.058 4137475.608 2956720.768 3624806.31 trans-2-Phenylcyclopropylamine 12352.33636 12155.87625 12388.83863 13706.38667 12666.8367 12799.00375 30307.353 29329.85453 26990.03259 25896.95053 5965.04 11624.56143 8704.48725 30973.08905 33658.98947 23691.94483 25144.22471 14076.01733 21522.59489 9429.554286 11788.9434 25126.92667 10170.4967 29034.68414 13005.72857 16713.07714 15216.85 16985.2221 16844.97 27740.888 10742.4 14475.5625 19913.86688 9316.544143 25201.30017 7936.744222 12991.035 15126.865 24727.59157 11116.24 26614.23738 14511.4453 Nicotinyl 2153.84581 1750.466667 2625.895 2099.25 1476.939789 1854.674286 2065.525 1067.893494 2542.556667 2000.805714 1905.42 1797.606024 1487.108037 1875.265 1671.190453 1667.559077 1511.615746 2662.46475 3011.196 1870.2468 2157.54 2345.749231 1908.4422 1647.282 922.5543152 1774.22 1241.717 1972.5861 1346.004 1413.84 692.8426331 851.1577148 906.108 1656.92973 1356.481055 1813.098 1520.982733 2751.397143 1748.144857 1681.899 1740.520584 907.5775 Anthranilic acid (Vitamin L1) 77777.23873 61089.84 53537.94 52524.07767 50664.58593 51822.05521 65173.45588 73811.70913 55849.068 73222.38 65642.88053 71122.45659 89343.39333 73863.52767 62773.94375 80149.68953 63875.78133 47677.14986 57396.95036 61046.10343 76226.90706 87315.05941 79595.70857 66064.7284 89704.61336 48412.23653 60513.08588 63438.2625 53418.69429 56218.556 57362.03893 64899.13571 62154.11186 52387.79714 67898.1 44380.82286 51079.722 48634.89521 45452.25219 49644.861 70422.52007 64148.96969 4-Aminophenol 190411.4408 172894.0888 165362.3221 148751.0274 156841.662 162050.3943 127712.6247 139480.6541 134084.128 112409.712 138644.6152 140377.1875 181419.2727 170318.5873 142894.924 138353.142 141882.362 132425.4887 153693.3954 145935.1835 143765.5326 162981.9392 172463.6805 159901.8177 218728.8539 228727.1256 216565.221 207686.4856 196405.2498 180154.3167 191306.5981 204053.4965 180100.1422 206751.108 197819.4868 194852.2096 193111.0339 174421.6519 162072.5167 196313.328 205469.1888 190844.7201 N-Acetyl-L-alanine 326664.0884 240239.09 236134.4417 216410.9651 222896.597 210008.5922 194450.6809 426576.4235 285207.0395 245043.69 213983.252 190587.2019 276751.254 238059.1723 194648.065 317120.2356 232384.4222 387966.8002 321188.2783 276610.1271 380375.0091 248815.4706 227664.3731 268907.5188 192535.962 193226.8904 204117.6506 131447.5671 160924.3362 101062.8 229844.9108 254577.4782 147539.21 213016.6965 116510.7976 196949.605 269901.6415 203277.0052 238046.474 189953.8411 248827.2702 161219.877 3-Hydroxyanthranilic acid 3790.52375 3183.987375 5715.04559 3418.929667 3903.840556 5037.15236 4316.767 8045.083423 4822.646312 4275.435273 4092.996003 1829.913816 4252.450492 3329.267866 2878.467907 3035.00633 2716.042909 5615.113946 4333.118 4395.116399 2347.323833 3902.265231 3520.144018 2990.409917 3000.806113 2849.491125 3547.273125 2959 3988.62191 2687.5368 2279.254121 1594.505708 1458.313622 3348.554291 3720.050063 2329.363632 3727.582692 2378.960923 2586.9774 2287.769286 1471.077692 1791.3 4-(4-Chlorophenyl)-4-hydroxypiperidine 3724.415882 3062.452556 2607.761765 2494.648 2348.091429 2252.330813 1389.067 1827.052857 4520.338037 1786.845 2048.199176 3362.9635 2864.18825 2263.8 1836.196786 2854.641357 3481.959 2306.290909 2971.452857 3190.424615 1447.870846 2081.274353 3984.582231 4489.739075 2893.77725 2366.70525 1483.625 3144.152538 2287.456077 2332.411833 2788.1 3858.548056 3532.241611 3914.200929 2838.592286 3491.2185 2588.760423 1900.236462 3715.22989 2423.281 3398.604944 2879.645625 L-Citrulline 22127.6 20330.44462 22837.95433 28297.521 24678.49469 25220.24597 21064.48725 26225.84572 22152.97092 22497.42222 23502.37846 24290.53729 35670.88768 28682.95231 27293.12958 43952.00162 26469.07642 37451.254 29356.63395 27899.89318 37412.45611 25023.42311 24095.90182 17598.93375 21051.62429 20101.13462 23915.403 29922.67333 21722.348 20395.55322 19766.81583 26560.11628 21173.66243 22079.1495 25578.65162 32843.4 15655.431 23751.91831 14028.90287 19165.52354 26777.77929 15461.0865 Ser-Ala 838332.2959 834062.4032 789472.3922 795386.5269 812296.1921 811523.2953 185860.1109 272951.4366 366515.703 327159.6748 359911.1303 460216.3479 562356.6288 839301.668 511556.2148 933727.5601 729281.762 1214061.69 839012.499 489703.9159 851735.716 864181.0332 625440.8086 623546.9562 1328995.446 1330172.451 1115410.398 990538.7959 991418.2614 895210.7631 661593.89 844657.7357 976182.9537 1023993.55 693721.3252 948998.4726 797220.9269 574414.8381 959411.6303 938726.0434 817904.4621 805440.911 Terpineol 12583.44 11035.85708 14217.29385 13681.87083 10565.57429 13601.65581 30687.58757 14534.00533 36842.66582 13615.299 31396.49029 28294.69665 24428.894 26098.53465 41731.61893 19781.08434 26618.26031 25238.54667 28771.06476 27519.17209 29859.85757 30023.71838 29350.87468 22206.9 7313.632455 23527.37345 14582.472 14594.81725 15736.05585 29265.96263 18696.38286 14212.00244 25388.60942 14582.13079 33239.44117 17284.69993 21356.05411 38667.18778 15416.3625 23296.60533 26334.2754 21289.97941 N-Tigloylglycine 46963.8525 43162.2945 37846.8611 45756.438 42055.079 43811.43486 11469.19725 18662.3111 32930.2105 18022.36616 17236.56267 20096.71932 24664.84181 55727.40285 27156.00226 38866.11785 31519.46895 66173.20137 38623.22595 32832.83294 45633.07615 36885.3375 21423.64563 28466.04459 29980.85217 34682.25 43800.19875 33460.17533 35299.92641 31006.21132 20530.07389 34609.8383 44979.0301 29112.28445 21382.22594 22505.18324 24563.09868 23180.95684 50496.8113 30573.59483 26463.28271 24289.33627 L-Threonine 23045.33266 25470.75789 23022.22092 27425.23263 28817.58046 31469.004 33699.0372 42319.41444 28635.546 31036.878 29762.95235 34068.63221 33527.2366 38759.76796 31936.35735 40309.19052 32807.28524 24769.6174 21118.14315 34205.73324 30198.68245 31156.28768 43156.36206 26236.52868 19626.4532 18072.4325 18096.60835 19543.96767 20488.39033 14911.21561 20512.24776 18140.34437 18136.86923 17378.19405 17370.91168 21503.39914 25221.03442 24536.56174 19336.9305 10456.39921 18765.502 14451.37817 Gly-Ser 22104.411 20585.94567 20509.01747 22299.23369 21510.29306 17981.92 29632.456 18208.58475 26167.2495 33153.04014 20136.732 22296.68947 23282.19167 36581.4498 24111.46147 24395.31043 15466.713 24879.78638 16430.54679 20509.34665 31250.30553 17965.51829 19929.71326 17537.95175 33742.80992 21819.03706 23975.44658 17621.856 21984.88125 21981.63 24018.08118 22766.009 19448.92906 11713.73914 23997.41813 13764.70313 31463.05239 21655.26838 26121.68181 17163.76071 21375.05575 15780.65625 Erythrono-1,4-lactone 22644.44928 21476.7015 21673.8546 21322.65089 22635.844 22446.17667 14555.068 14295.07832 18230.73595 19677.0744 18402.49974 15590.8616 18359.63928 23820.0794 16461.68395 42489.21988 33839.432 36975.07125 31910.24 21478.50844 31084.01625 25104.55992 23844.57244 35874.60357 14052.2352 13800.58718 18588.65923 12886.73278 14434.52767 13458.44211 10510.83048 10737.25059 11930.4465 33211.93283 27453.03825 25260.55333 24925.3875 22699.71288 30810.25327 25240.6015 26925.54124 28634.07987 L-Tyrosine 6854.832973 5319.88 5009.458765 5285.020582 3384.668182 5204.025447 1533.432 3095.721784 3301.250774 3826.021624 3859.126471 3938.210487 5203.15127 4800.351923 3303.027876 3398.239167 4395.373136 5464.91625 8378.378667 4243.961844 2780.0098 4584.019613 4410.116211 4493.471375 6036.392649 4769.814876 4435.412882 5278.765644 4876.720426 712.69 4091.539682 4333.549412 5722.682157 5899.320714 5654.868574 5255.0275 5156.114638 4200.00061 5502.92749 6212.563463 6080.496446 4620.146667 3,4-Dihydroxyhydrocinnamic acid 29645.20904 33562.4625 36652.26133 41092.47181 39096.25355 31337.93588 34062.81655 34327.22222 45314.47394 29777.66629 32623.70833 31416.46667 29207.81714 40874.18556 41703.10418 38065.02615 25133.57 106192.0987 44445.60363 37122.96489 43839.05333 35705.475 25065.08433 31059.28386 31817.5375 40674.07096 21746.84089 34255.71791 38501.5083 34201.3662 35402.58683 32687.40571 30031.43884 30351.2455 33143.26114 31900.0753 34243.62176 38586.27869 38000.088 35691.11019 32224.1681 32083.919 Harmane 17644.16945 13325.33475 13195.395 12372.89138 11831.24533 11341.93083 21203.50833 2995.7326 17269.08884 18708.25244 14750.285 17786.85362 16275.87 16057.03492 16121.62091 22799.34613 21594.26378 20672.595 18384.56 22040.00182 13407.12967 18519.885 17915.87778 17538.33558 14923.49008 9777.151091 12830.19 10549.782 14600.52286 12954.40286 7805.398 10802.76364 20345.3775 8291.513636 16217.032 11833.22857 12651.64708 13188.05163 10623.214 16272.94056 13829.45364 8055.224 L-homocysteic acid 27825.82005 26690.4915 20469.94887 21380.89569 20452.10012 19785.129 22930.908 33596.85294 18124.16506 23139.90767 23130.2318 23855.48314 25886.6172 19225.72889 19426.74233 22529.86203 17595.61043 18107.595 18828.35321 26561.30629 21687.88107 23762.05575 25130.13026 18475.1262 30009.132 25015.06969 23891.24788 32689.13044 26863.08347 24632.90905 30044.55288 30034.31014 27220.55025 30157.68829 24991.60793 26196.19372 22913.53333 30350.05491 21107.13 17032.6428 23091.305 24770.33705 Phosphorylcholine 1892874.478 1981888.523 1606475.796 1798619.33 1777548.687 1908797.406 1909965.539 1834547.752 2051005.678 2155001.813 2161366.031 1612723.672 1639046.794 2069740.198 1780494.801 3824125.856 2420770.137 2744695.082 2732935.119 2766820.825 2850445.913 2319890.614 2289846.277 2264119.078 1524646.688 1449720.39 1703996.345 1614743.729 1578592.815 1533309.225 1610740.94 1780292.986 1477340.554 1475081.322 2134718.175 1472891.817 2034102.858 2018912.888 1950186.408 2500493.298 2199642.977 1937504.58 Ala-Leu 160907.2419 162021.4279 216076.3482 163582.2129 146178.655 213113.9499 80402.26452 79299.77143 129595.8494 101998.1553 106290.8573 154245.1629 193226.4637 189850.7373 148493.1971 172153.0313 152647.1501 208446.3045 151871.2713 104562.1395 249081.8459 225552.5017 189884.2598 145723.2157 275426.0077 249855.7349 280796.8689 191895.7729 212106.1772 218315.2091 100769.2826 138622.1259 238280.943 180109.0625 150059.1835 216950.7591 130829.4047 154367.7428 180176.3273 132789.7567 183701.8261 156358.9747 Gly-Gln 4640.228182 6166.582095 7033.078817 4269.301429 4009.273143 4835.684684 5311.603522 1673.616 5502.950134 4897.940514 4805.044556 2492.05125 3701.143714 6350.370703 2544.840333 3641.4 5933.08094 7288.8955 4524.868357 1960.141857 5005.582352 4338.92 3921.172897 5545.838013 11708.2332 9132.294258 6584.432857 6772.0613 8570.946333 7181.491429 3912.261 8255.960741 7106.285626 7484.450133 5802.228444 6330.832926 5176.18308 2298.711429 4811.104143 5510.087182 4653.866 6786.578581 Ala-Pro 2076.162636 1716.28 1266.828 2324.643538 1812.4522 1855.41 1646.555625 1933.195833 2535.29386 1677.007273 1471.845333 2952.467692 1595.691667 1949.2215 3205.655625 2678.404444 1602.097778 1374.531333 2742.363 1015.352 1688.329143 3319.298667 1010.1 1820.693333 1850.74112 1572.314286 1026.0565 1619.514 2877.404774 1052.226667 2212.198831 1929.3485 1568.854444 1080.023667 2978.087928 792.7828333 1721.848889 1135.977778 1052.211714 1979.961111 2586.479562 928.9636364 Pro-Ala 126655.5236 122109.9403 105637.96 116042.6219 110672.5678 110780.2057 61368.39265 163498.1259 70309.99042 60470.68179 113889.7768 111640.6084 80684.912 87143.66267 67492.0519 99722.76185 108892.6452 114119.6859 159642.7718 65826.01376 90542.35939 106415.5405 129511.4191 126093.2096 190466.0953 226026.4036 167319.3003 153259.7259 221853.6802 157483.0779 106626.7843 130047.3114 136836.7161 123631.315 114245.7553 122844.728 126451.8567 101564.695 118372.9991 142254.9003 139932.9088 132536.5303 Ser-Val 28585.18165 26872.1298 24673.35624 25039.66742 23530.07061 28008.98341 23693.95516 29915.66417 33039.45253 24070.75617 31765.78279 27601.49039 26085.00784 28169.1937 28555.95789 41268.17089 21053.57621 28738.70361 29265.86926 18828.5054 34309.40542 27615.91911 19280.27733 26119.8366 27767.9116 34458.01816 29563.08311 30651.75842 43740.29695 30545.27467 18724.02324 23933.71776 21269.57084 21419.31194 21023.2295 23073.602 18294.41491 14477.58 22124.28083 19163.00132 813.28 18782.00296 DL-Indole-3-lactic acid 127933.9007 142220.1651 121459.8946 141605.3276 149364.1936 143571.426 48867.63072 41708.45964 60102.35086 58581.66036 45994.28073 81776.20852 67209.71595 95256.25017 81923.18168 249745.1706 253085.175 163306.6538 196378.0767 112850.5146 122691.775 135431.6606 146321.3143 174778.6618 154411.3978 136280.0966 71738.24685 95244.20094 69944.80824 74899.70716 67841.56522 93545.51467 107255.8074 205338.5538 195466.2597 195034.8921 174311.4131 178123.5261 189593.7106 143249.1809 159424.7786 221912.1339 3-Methylglutaric acid 23656.59489 19548.61474 18339.78728 18586.91387 19431.53474 18867.63188 37407.03037 21397.83953 21754.01563 19158.93 25512.14219 29310.05419 14712.93529 16858.12789 26646.76896 35145.30523 17949.78044 31481.90958 24195.45557 19133.48369 20801.55041 21584.59139 16485.72183 18621.69621 13828.1077 14785.914 27873.58773 19286.71989 20254.05864 22261.17333 16883.38153 51015.028 16918.04714 17310.30962 17529.15063 14314.83429 21831.229 19364.25806 20825.53971 22346.1316 18555.69833 16995.85668 Val-Ala 669771.5332 735540.39 650636.8996 762423.2562 730360.6839 700009.3471 169315.7271 267891.6074 368445.0254 286441.2442 307466.3393 455654.4145 692294.2643 849525.8401 539356.482 815927.277 648658.1773 947497.6747 691314.2744 430767.7299 904779.9502 1053144.355 631890.0295 550733.7662 1298466.766 1123092.479 785426.01 951433.8314 836303.3769 761175.0414 457495.5589 732571.3511 819781.5434 641838.2096 493249.6419 691010.24 568903.4248 411288.7935 684101.6907 654382.8627 640120.1534 590371.1288 Ala-Val 83151.77733 82560.75712 62338.70812 65347.45891 61933.38145 65022.10256 80920.59605 109968.4156 106914.8073 154791.0342 106720.199 48287.55219 59356.854 98985.97019 67618.575 153262.3933 74347.85111 104062.5564 102206.2354 73380.63927 68873.55848 72909.99853 30907.7404 65257.66 44663.45081 51074.81665 82102.24545 67054.62273 65934.02752 63506.78544 46988.82184 50467.47694 42251.46526 59703.432 67847.2944 53929.01916 53907.0265 54930.7337 58528.884 38888.64724 50418.36509 40757.1069 N6,N6,N6-Trimethyl-L-lysine 2309771.898 2636101.877 2560712.19 2557019.378 2292029.524 2568317.542 2051933.491 1854110.566 2120320.337 2191858.777 2119430.779 1829257.717 1925937.554 2561455.824 2255730.401 2662230.634 2040982.184 2384962.798 2524004.443 2255992.186 2597938.416 2228275.7 1993205.785 2178632.896 2479276.494 2372215.865 2458669.789 3009200.426 2278301.782 2159598.268 2813780.935 2532338.391 2259395.159 2431030.49 3256391.97 2222592.508 1941182.643 2657060.953 2233359.505 2460029.593 2946157.287 2303305.103 L-Pyroglutamic acid 7043.616529 7475.596765 6251.492824 6356.591312 5648.968875 7597.87875 6091.8696 7291.619364 7053.212571 6140.5656 6342.16875 4301.146667 4323.11275 7286.740588 7013.837188 9837.784615 6016.003588 13240.9662 9091.962187 5646.998 8109.463529 6006.334235 3978.438571 7383.706714 6006.646615 6608.9925 6063.891429 7087.954 6997.5984 6166.875929 6201.807071 5714.94 5398.093235 9587.309 8007.338063 7095.589471 5543.574375 8872.96 7901.713941 6016.429067 10003.72561 7968.449217 Thr-Ala 851551.5563 776127.0681 698621.0479 761886.435 1151186.987 765823.7224 175693.7468 262374.4363 315306.9174 252747.3031 502631.808 417313.4044 573522.5648 740005.6489 498612.5555 1421562.81 715521.5116 1089422.678 861549.6075 664797.7647 909313.9729 884368.4106 696579.6597 570836.8547 1130979.889 1095744.477 813897.5684 936137.9678 1006341.13 742559.2018 421877.0614 767369.1842 805293.3098 926307.2403 521105.0905 944773.2756 883406.848 447328.0983 825165.858 742171.0003 627030.866 594333.74 Ala-Thr 5965.04 3964.432 4116.966429 4468.72 4237.525091 5688.932333 4767.125542 4717.479389 2667.725714 3428.269287 3495.593667 4837.23 4115.816667 5190.740634 3885.000167 7190.526667 6270.689067 3761.9235 4563.912222 5648.472015 6762.294 4984.997 4335.52 6232.940674 15126.99156 10586.37525 5484.05 6943.778595 5056.776 7945.335231 5614.390112 10875.04911 8661.569111 5553.7 4531.469167 5339.1366 4735.971667 4023.576882 3912.084706 5374.8 6802.806 7531.545 N-Acetylputrescine 21141.37139 15086.96475 13842.28571 16633.28457 15166.98221 13204.48288 32507.61555 8510.788 40550.03131 29859.69081 12831.38673 23088.2556 26816.60508 42441.22208 34210.54688 48944.414 43973.72158 32522.224 21511.0117 55491.3928 64716.81776 41535.0705 33251.79636 27997.983 7528.917857 25104.44379 24560.01914 18664.33265 11136.45913 34897.94741 27129.21655 21639.02261 25260.30571 12263.17053 28550.01995 24743.13067 28395.07386 49462.24042 30866.26941 34460.80591 35308.83737 19118.50571 5-Hydroxyindoleacetate 3295.46245 3390.809571 3294.347318 4175.493923 3348.889269 2695.525 869.9335714 32440.9495 1523.03 1386.51 2387.894438 15940.39695 12547.28773 1788.700292 727.9174545 7406.767211 4311.548885 5304.857353 5932.90575 3734.40105 3925.581467 3097.556364 3082.598381 3781.427318 16336.02219 968.5163636 29392.30088 19116.20117 50189.74792 1497.627692 11539.17773 7845.975119 9256.215347 5245.209474 6408.767059 6132.373333 3415.934294 5975.872 4344.04256 3629.890611 3221.337 5428.877083 N-Benzyloxycarbonylglycine 19778.73 20378.27398 23729.84925 22176.53392 21239.89608 21994.38473 32462.925 30010.55569 36479.78184 29753.68055 24328.5993 23529.37235 22563.68029 18654.048 30382.61045 32854.53425 30538.53055 37178.26333 30766.90909 28271.22761 15903.09517 23512.69909 21603.38097 22952.18667 28869.99529 20384.11808 9287.553 19080.02628 19615.12597 23587.94258 22692.81157 19652.70813 11861.3151 13926.087 20944.82733 25752.01696 19008.16067 27145.63771 24791.2 18189.97714 16318.64 17363.44213 L-Norleucine 27923.98277 29513.07692 27918.67615 27560.74154 30604.88286 32433.47715 34494.78754 37833.66231 41386.27708 39376.954 48622.55538 20821.27385 18262.21338 31313.27692 20073.34762 38846.96615 21131.73115 33961.26462 31149.69 50208.445 22471.41385 19949.78654 23784.59325 15501.79308 23671.89692 37167.87 37727.64 27449.20833 76277.32923 37170.75621 18159.72462 13127.39731 18768.30933 22929.93267 21296.32392 27539.898 27313.69846 40350.64685 27496.03571 11731.47875 17368.84571 14576.84308 (S)-Citramalic acid 4239.8928 4114.536364 3285.665667 3277.292727 3321.346333 3415.3 3878.329 5360.338462 2867.04 4063.306 2566.646667 2867.866556 5340.862667 3876.089636 2933.236667 4298.436187 2902.925 5298.431533 5221.856 4020.519923 4944.252491 5029.185 3772.602222 3630.756462 3656.54325 3424.33 3358.372864 2563.684 2566.233 1606.628571 3213.085 3294.340909 2361.668571 3185.885 1193.876 2781.372308 3173.6083 2779.404231 3870.875667 2767.2875 4124.365545 2677.229923 Indoleacetic acid 16138.488 17005.54135 17924.14245 17609.76045 17981.0037 17065.592 21469.09379 24366.33947 29949.4797 25388.06445 28903.78677 6781.704647 15334.68744 14434.08174 10266.43475 24723.6948 25465.00857 20832.37014 35682.55826 13983.5744 14191.33856 17251.10021 13751.179 10607.07043 29317.72595 21492.4365 23986.5045 30662.48544 23903.6383 25241.3308 9695.872588 14123.51945 9235.69765 14486.6063 18701.98672 16523.82183 17693.3106 13547.64 19054.96479 11022.22993 15069.06057 13380.38125 2-Isopropylmalic acid 86734.21113 48058.35124 76740.29308 78364.77783 44430.32147 78848.44488 15481.6848 104405.0968 96793.62533 17621.50869 42665.76452 33702.29294 71472.70125 76013.79241 102810.7426 100085.4521 47800.70661 142063.6967 22147.46714 21058.98756 27354.58025 36085.01356 66919.98675 39796.78795 166088.4271 54901.47734 76889.24749 85347.84405 94695.46303 114628.5764 47657.8748 13573.18428 112419.9391 21695.99075 72640.79412 37526.12865 82321.18217 88877.07871 47443.69082 52972.90426 113417.1139 68093.88058 Homoveratric acid 7730.356846 5183.392727 4551.27 5450.923667 4740.462222 3994.159867 4653.12 6382.316 4665.571 8208.354595 4996.64 5846.551 4547.767231 7703.114 4613.8765 7950.6 5198.030917 7108.163636 6688.152 5599.917 5852.794636 6636.519692 4942.5578 4490.14 8381.066667 5914.8 4553.955556 4983.570563 3624.394615 4929.284222 4932.068 5123.802 3976.3726 3976.921818 7831.3554 3664.335789 3985.894286 3867.9456 3833.592857 3347.987692 6196.356 2964.06 N-Methyltyramine 2150.1445 2422.851647 2468.651077 2530.579833 2190.540692 2637.748071 3013.56 10239.35632 2515.053846 3107.3 8590.635838 1536.9606 9679.598511 2043.390429 3069.503308 3056.58285 2769.931429 2566.2736 2979.98645 3786.702625 1618.586667 1353.316 3387.1125 9240.310141 1952.88775 4314.462455 3656.65025 1796.01 2847.282143 8929.315142 9109.330052 2441.638154 2417.486118 1495.450909 2565.1905 1922.490909 2901.99 1944.786727 9288.639679 8253.7603 2561.813182 1943.32 Glucosaminic acid 30749.89883 29170.092 26696.63585 26540.28 26357.8455 27465.642 43958.14293 58696.00127 45370.71879 46193.75413 52818.6 20372.53553 14046.00077 11878.43823 13210.395 70201.68214 24202.3265 44914.29759 37414.81013 57429.5484 11063.41091 18090.33343 16214.672 8879.125 16673.01818 29900.50507 43158.44231 26295.394 52861.389 34969.20479 11076.68571 14584.51527 10746.00377 18245.1168 26439.8876 28848.6998 24664.98857 39915.84286 20307.43257 5648.324 6618.277187 7847.253385 2-Phenylacetamide 321594.434 299804.1127 275740.8589 321909.2043 284922.9852 291310.7405 85582.20512 125018.9904 142612.8658 127208.1233 142623.4388 162324.3543 299353.5816 347168.6703 192151.8122 288635.0193 254059.6318 363880.6288 259282.4308 154898.6444 241803.5054 355234.5946 213780.7046 182390.48 466922.353 474867.2075 370954.3111 325323.8854 304015.9503 265269.0578 197437.2691 349663.8342 314801.2078 283032.7335 186479.118 300226.0378 206311.3296 194546.8378 278940.8835 261568.2783 273315.2965 276317.7663 Ornithine 11919.61342 12900.978 11359.334 11882.435 12369.32729 13723.39385 12357.27054 9638.705455 7429.2593 10272.10317 4224.0625 19841.171 11412.64731 6730.306417 13621.56067 4580.290909 11655.62594 5583.327133 4744.176938 7531.881818 3598.2375 7044.627 45636.13662 7671.6864 47631.34133 12611.59636 17386.884 27408.157 17363.52755 17947.92606 11573.889 10455.80042 11803.731 8167.198846 9150.125333 8350.886417 24427.5 13855.45 6429.945154 21251.99143 9250.045 14693.454 N-Phenylacetamide 23198.88859 14376.328 16740.67085 12891.29688 16765.40269 14895.47107 17193.73333 12487.25191 11468.77308 15197.44 16415.22789 15982.68336 15560.70769 20992.22858 13062.12271 17971.89126 17197.17453 22444.992 19987.38175 11625.6 12554.44629 17050.48615 18087.82462 9975.898273 12937.81085 17835.56 19729.89061 18171.09 11497.69344 15374.58676 9653.44525 13101.22 17002.00467 13136.277 16732.46971 13209.79 9765.795789 14254.52771 19399.09592 15572.80673 18427.41531 16813.125 Iminodiacetic acid 10219.58182 9903.2883 10588.00517 10675.98 10555.71967 9426.027273 5119.567274 2338.125 5860.373625 3301.537 2951.9405 4539.527995 5328.968316 7334.7 4382.5 25493.14059 18804.61215 11548.53 23022.86364 9839.468 14141.34 13998.2802 11056.69444 14316.78868 3883.5975 5092.685714 4752.0575 4156.391333 5716.641 4124.715857 2906.75 4286.055 4303.678909 13648.25044 21186.6018 13940.451 13200.51091 14528.50455 14016.11538 11482.29167 20567.671 16795.29133 sn-Glycerol 3-phosphoethanolamine 7813.721667 10068.28408 8749.613813 8469.195 9540.53005 9141.667846 7773.165385 10112.428 9017.229 6863.3438 11107.9048 9121.10425 300435.3876 9478.505563 6900.065714 20005.244 12952.94 13518.95467 16321.38238 11372.442 12005.05644 11780.12 12747.51025 10674.21094 6394.811 6835.897357 7034.325563 8497.418143 8167.884846 8295.9075 5145.324111 5376.270214 6210.47425 9205.782857 10775.92029 8190.47425 9381.976267 11025.10933 9388.102909 7387.787545 9514.3456 8833.2075 Lys-Ser 11437.54111 9212.19505 13773.53708 11743.22535 10467.82645 8996.33625 12933.04002 16809.58347 11717.94269 12751.10754 12607.12274 13054.6264 310557.6432 9764.6016 8704.086 12903.75124 9546.951111 14653.28644 9865.656706 14232.858 6571.502 12501.01309 10277.09954 10230.48 12680.69424 10894.34376 14071.35697 7873.693167 14360.31026 15185.22644 9244.379333 11690.93821 10813.5702 11514.8243 10912.71544 16016.63589 16448.15064 10742.65269 14692.61523 8277.35371 11800.01129 10406.30292 Val-Val 66307.05485 65145.62511 68264.22857 72110.54667 62927.644 62027.225 27583.61198 26772.3162 38543.793 24048.6957 35612.81273 45977.092 76938.35973 70053.84 53498.67188 58762.236 48717.4914 83384.59643 65258.35333 39060.207 80982.99 83736.91467 50276.86833 56816.48 114583.7943 126432.5487 79129.05 83020.06636 101696.7489 90672.48 41133.312 58669.05864 97146.03538 73270.019 46909.8 72675.307 57224.4894 54930.6775 64581.65091 60812.95273 67241.664 60681.984 IS 1072160.558 914724.4534 934994.8275 904173.1671 945383.6926 964281.4296 829256.45 889078.8798 989476.5147 982228.9101 933735.62 867882.0461 958919.04 993341.78 905151.4232 946252.3411 973159.4025 939376.7829 969804.3323 815326.2789 879237.3487 994326.1602 971128.5563 853870.7784 965852.9955 842283.0321 1071230.364 995574.5756 900266.5689 865626.7 858150.7041 858661.6392 923286.0085 966867.9965 955553.625 943006.3089 906313.3819 835436.2834 892363.7835 929806.836 889226.1037 846731.0485 p-CHLOROPHENYLALANINE 116621.9512 98077.49269 106119.8861 100324.1914 94509.70985 93833.6905 86909.64085 59726.04826 83752.17267 73742.52263 68980.02554 61524.42619 93677.25659 77760.28996 69978.53965 60021.42854 101837.3103 73842.0406 61456.76775 71312.67768 71739.49127 65601.76493 65721.1731 88489.31381 149704.7594 137685.8115 147692.7756 148862.1503 90251.22485 115173.0047 163618.6792 161306.7917 156262.7475 117390.39 143220.3568 127866.8684 101323.135 149531.1268 111004.0442 119682.5854 112847.2523 136546.2137 Sarcosine 5584.063077 6295.764417 5730.4 6358.915615 4162.104 5324.904633 1629.8648 4422.984444 3384.543257 2724.04 3443.863281 4292.211429 5695.131091 5040.468333 3423.123 4784.974286 4042.337667 8343.171222 4944.06 2965.732683 3323.6115 5376.363571 4953.6 3928.193333 14762.61842 12073.33059 10639.56833 9321.077615 7410.309231 6654.936471 5515.283077 6724.6125 7352.076231 8536.795091 4325.70325 9126.352385 6140.170099 6539.118231 7029.5925 6662.077692 7540.48981 7981.562722 Glutaraldehyde 16301.0106 14904.31488 15365.99356 16211.481 13746.698 13858.95716 18299.9525 11323.53083 34972.74118 22659.54765 19597.07836 9175.988071 13846.62686 9653.048263 11824.58053 26135.5326 25586.538 18287.12055 15919.5645 16393.10668 5825.698846 10661.53538 10505.97692 9802.501429 13208.73246 15993.13982 21768.432 16295.54267 20970.08429 26278.7 12192.53236 6335.253 12927.79607 14829.08079 23333.55306 18140.90143 11945.24945 21331.6731 16481.12747 8393.055333 12390.05481 9539.998679 3-Hydroxybenzoate 328550.6353 287615.8868 283017.7911 282514.3458 285893.4436 305308.908 260469.4565 290141.3252 295666.5777 307902.4228 293164.5821 282015.86 309331.2142 307380.5353 274550.9745 296973.681 286823.3861 288843.5573 304751.3695 254301.9963 280542.5109 310787.5821 312997.6379 263313.1564 295655.6796 251313.038 341833.6955 302547.2223 285671.88 260050.09 250586.1489 266145.5926 284668.9145 300378.3241 273624.7805 293773.368 281378.3339 253886.2864 291899.6676 292346.4015 277449.1363 273679.1421 Salicylic acid 7726.695158 7237.712778 7322.714905 5935.406556 7231.2192 8039.522717 2858.983667 4278.9225 1738.6428 1904.5678 5609.282717 4377.25512 8775.063141 6034.7328 4712.240813 7382.958766 5785.170554 7368.184133 7356.74757 2949.126692 4656.776923 7059.51779 2186.096867 5715.272032 15338.17246 3536.225 9401.508176 12399.72916 15368.28572 5233.6865 5441.566059 5544.1676 8499.718765 5234.847 21147.67336 5075.033 5757.075901 3192 4978.4085 3112.230357 15042.90074 2796.475833 Carbaryl 87176.47266 62894.169 76532.211 71081.946 71318.3796 62011.53232 29485.13882 36714.1311 37132.64467 42673.69931 36773.54473 28217.20869 76792.97143 79636.71217 44951.60488 76970.63245 63675.80355 112431.1207 65089.98462 35492.69077 67253.3708 91440.74403 42757.02726 50285.68365 123839.2101 118718.0064 113802.6985 93946.44471 63619.44769 68021.98166 56967.50156 77988.645 73966.02111 88979.12376 59966.516 83472.90756 48041.66219 51642.24 77864.49158 55026.059 59672.62142 55880.15804 Pelletierine 52179.933 57296.34731 53624.92993 53765.67682 56069.31771 44291.91216 25754.80367 26029.41176 79726.16194 22462.89783 17936.32389 39190.68144 40783.65744 48642.85435 51701.63338 51321.48462 84356.05768 46493.17358 34962.529 40088.93616 47091.3408 49582.12926 53227.0223 30889.98444 69783.05597 59582.57408 58292.92024 46215.18308 33948.90906 51197.57018 59950.58424 56014.57638 46543.92906 36459.149 53344.00482 34084.34994 44713.93846 46266.39412 50204.77825 54086.7334 56746.88529 39229.08376 Ile-Ala 3149419.65 3102221.035 3129142.89 2965889.304 3004769.883 3113230.302 769292.6252 1197716.972 1735326.889 1255189.594 1322880.879 2071167.019 3256520.923 3600213.49 2444444.712 3570683.601 2724734.437 4452128.086 2794353.947 1935879.334 3505735.804 4058591.791 2457764.147 2488866.444 5968486.792 5235952.164 4311630.812 3961692.918 4062257.64 3879276.959 2523054.455 3225067.712 4235611.486 2846885.208 2364675.142 3289841.288 2574970.324 2085732.454 3086529.401 2932628.461 3027977.673 2674583.71 NG,NG-dimethyl-L-arginine(ADMA) 388695.9411 404884.2293 412772.364 440900.2403 434080.2583 444080.3783 352316.5598 377907.7 352935.3478 370601.0407 327218.1223 297597.2905 310115.2628 427447.8283 315104.83 458976.6909 437788.4734 507657.7893 469962.5913 391370.0831 410493.2727 401896.0225 363365.7502 386758.3167 498939.5754 478717.9739 438186.4313 405361.265 438750.6871 387366.8717 375016.939 350850.2957 370037.7469 418868.7243 445339.743 375548.251 382677.111 429270.7571 474322.777 476355.7764 451225.5147 469962.5407 Acetylcarnitine 11315725.42 10741627.44 9848638.502 10653490.83 10628976.19 10446929.21 11460331.66 15999810.27 6544219.741 10914693.89 9645584.392 13875113.22 13657455.41 14316701.39 12858686.65 10941869.41 8152181.933 7822145.327 10403734.62 8162919.657 9733092.201 10228890.33 10939249.69 9552887.595 13002630.56 8146144.378 9018836.587 9653931.997 10951415.63 10967044.51 12402140.74 12644959.92 13419172.01 8301897.184 10447749.44 7619543.892 7250309.505 7901945.238 7797574.471 7940875.294 9640025.154 10695471.97 Lys-Gly 12235.08233 13976.469 13179.94256 11274.02927 11769.56467 13096.30989 12420.5375 16867.602 16698.81644 10780.00071 17350.88425 15371.2314 12777.912 11411.47975 14309.65 21117.89544 9464.855632 14299.4638 14410.65756 10039.78006 16970.38433 11991.21183 8468.933133 15004.72547 13057.48783 14977.0604 13202.75507 13796.70632 21202.89193 13399.968 7301.2755 10547.64095 9156.805529 11052.47388 9628.85 11373.363 7066.119789 6905.436941 9672.724421 7532.974818 9372.865895 7647.871 Val-Ser 11046.18667 9804.806667 7558.9675 8833.679455 8643.645 7273.234667 31904.93293 5921.9225 4030.673333 38887.52568 31979.70718 9330.356364 7075.21 5750.125556 7120.410909 6125.1575 6504.540375 32853.24444 8477.7175 30169.56023 7041.92 35809.23328 9549.703333 4594.043333 19479.9067 38428.33307 12430.21467 29851.25742 11710.59231 13280.78064 8630.808067 19027.29818 14584.23846 12520.40625 9366.921538 9432.25375 11605.305 3507.396667 10383.76833 32368.19753 8889.4995 11840.59836 N-Methyl-L-glutamate 7972.4 8996.522 6939.721556 7614.047056 7154.17575 7161.852727 9985.225722 15310.68 10916.89233 14257.0585 19157.424 4431.926778 3357.498501 4371.922941 3676.544664 16162.806 6768.167059 14337.56709 15118.77505 17210.98482 5131.006 3957.68866 3391.331904 3152.864647 5748.56095 7548.603333 9163.541444 6099.128238 13450.203 6970.663333 4199.047632 3416.8162 4426.7335 4813.962944 6670.548611 6023.980111 4436.06528 8806.816667 5991.554167 2473.748971 4038.784523 2813.877223 L-Fucose 54085.6909 47415.80153 43468.34542 44178.59778 42833.14133 43842.98783 49748.64707 45453.6 35061.642 49001.39529 42997.1412 59360.7 66406.05947 55952.66836 59570.13055 44266.303 43673.62832 28822.00615 40406.8 43829.34725 52447.1936 62718.4815 57831.77711 48910.45275 43498.9799 38766.36921 45433.65244 53587.4115 53172.05183 32799.58933 35803.58 43011.09619 33811.3962 44220.8 40284.62377 48300.27379 41335.45817 32420.57666 34585.52727 34595.9046 51519.81792 40333.98 Acetylcholine 6760.711588 7951.556611 7587.217647 6391.889231 7372.152 6972.839 9036.431357 14345.81565 15675.3828 17991.32529 11624.32 6868.578462 7790.710125 9060.78125 6619.424667 11720.295 8467.468125 10440.391 13561.68462 11516.36538 13311.28462 12442.51556 6481.28 7713.75 7599.178057 3361.672 4830.428571 3694.878417 5673.129538 4206.312583 4932.494667 3080.381667 4711.398824 5881.781418 3419.144615 2014.840222 7627.539851 5510 2823.21 3534.033333 5554.344177 2785.11325 Pantothenol 18740.85747 16822.12943 15963.22847 16190.2799 16039.95505 14630.35331 14721.63677 24132.38953 25886.32516 662.4046 8187.744211 28470.61611 458.304 35684.49171 5170.958 102061.7617 4281.6835 13526.47296 35098.7312 14553.02588 2563.361667 3586.881 30781.90402 7196.036267 53919.39447 47999.61282 4423.733333 2260.244444 85584.2839 1367.04 31728.87253 3037.5 41115.04145 2301.898733 31665.52004 33022.54642 11585.325 28440.62941 32020.35564 34136.10889 32806.54969 33438.64108 Stavudine 7783.277762 9508.305286 7504.5446 7963.514 7987.997778 8066.49935 7586.791476 9337.1571 9807.91515 6651.926875 13250.05459 5237.194389 9390.734667 14423.74052 10583.328 17439.29065 9283.14255 9460.788632 14392.22365 5720.913947 19202.1046 12231.70895 8246.88 10816.17833 5449.754143 6333.647059 6852.009316 7777.276571 5722.101455 5738.831429 4370.002826 6096.896842 4373.5875 6507.13415 7436.222182 6493.813059 7873.469333 6835.787435 6779.507684 5193.49005 8430.48415 5496.233619 Ser-Thr 5666.5105 4993.454538 4734.816 4958.263286 5156.096154 4421.819 4331.302002 5389.788214 2698.274313 2945.032454 2829.689333 5139.624444 3363.8 4017.174 4016.187775 4248.75 4312.480059 3577.2 4488.237 2539.953143 4020.781143 3635.965385 4299.61875 3934.24 11763.25033 10133.1699 5883.703269 7372.167 6720.228 7745.58 5834.255905 10132.56047 8613.28 6429.106889 5571.145 4945.93125 4873.201375 3939.5752 4720.428714 7766.44925 5467.1155 7001.774 Dihydrolipoate (dihydrolipoic acid) 6670.779214 7243.506667 7544.898462 6742.506909 7106.68 6884.008727 2541.35 6174.7887 4352.75 2895.771667 4546.7473 3740.063727 1686.874 2606.206333 3190.625455 5946.752615 5080.59 340.704 5334.451083 7895.058355 4191.8466 3854.29 4182.181818 4474.460857 8608.144286 6203.19 5755.123769 5356.798333 11415.54154 11278.32176 4614.258133 8756.10683 8364.302222 5353.928571 5000.88 6841.709692 4591.950308 7623.966273 6377.187 8151.920636 5249.884143 6667.165 L-Fucitol 6322.704 5368.414889 7003.167954 5429.347 5964.258342 4847.587458 7394.104875 8139.740291 11461.47333 8606.259818 7637.0742 7460.170333 7132.478045 6894.196174 8054.078556 16165.57814 8613.54375 6688.308421 6499.9165 4001.900966 6051.492462 9007.512792 4232.117 8976.853095 5639.366913 6067.571556 6128.45319 5910.557529 5079.751041 4552.602592 5230.683819 3192.852389 4603.937184 4699.386955 5310.73952 5291.585352 1554.5772 2376.310667 5748.531541 4387.386076 5963.102411 4663.795378 L-Kynurenine 4017.551563 4164.7955 4821.130935 4097.3416 3938.132423 5088.472508 3060.258151 3473.218248 4053.896248 3621.864441 4306.572603 3130.062853 3784.750946 2614.796077 3328.464114 10261.83119 4922.435294 6617.2932 7999.15635 4448.194526 5606.931 4570.06375 3196.930556 3956.180542 3121.302222 3259.010179 3696.958754 3274.860981 3661.264859 3764.073716 3594.999161 3429.046764 2813.170481 7006.239111 7471.385 6889.270476 4878.657529 6693.369789 6059.322321 5217.557632 4013.18835 6732.211115 Citrate 29039.08595 28620.03083 24134.45233 26581.00009 27052.207 32557.4154 14397.94263 16474.23064 22289.4 17028.55733 24566.34765 12228.80925 8291.64375 26075.884 28246.36633 15405.59217 12505.18211 30510.47914 40078.31616 13567.15955 25831.75772 14427.31166 10001.804 16185.19905 7450.122273 4944.246154 10763.66559 12265.32105 8889.767167 9930.11845 7032.3465 19512.89068 9289.8108 11164.81053 8626.243563 6175.052381 13037.58788 9306.813727 9354.653955 22609.03389 8069.5413 9469.077316 N6-Acetyl-L-lysine 30389.77041 30837.38657 30462.65876 31074.68168 27183.39165 26899.86193 27325.29979 27098.93633 36107.35738 50409.15948 25460.40978 19671.55952 21629.66797 22132.83953 19618.98822 99630.02971 57483.57511 48030.75457 57680.54133 27265.04146 23598.22112 22974.10478 26921.1413 19950.06765 24180.12771 21679.90016 29906.82041 30583.10143 30123.66932 18992.63458 18464.98099 18866.67111 19338.73282 22812.0428 23655.31043 30520.5852 25874.62468 27845.09416 34498.15808 19300.28296 24492.33151 21140.77506 Hippuric acid, methyl ester 82040.23468 79314.704 72494.33391 77701.96862 77159.90733 79909.49484 61839.00646 58590.42445 67565.24987 94323.86312 79674.79261 43400.94287 52654.64733 62399.18087 61210.61448 102599.0708 77461.30939 83966.21435 76968.83783 71510.78393 77046.16821 56905.99076 68984.71363 81423.19668 56503.4305 57951.5688 98484.06206 58840.9811 67568.79356 69944.23531 53536.04504 52847.543 38945.91375 66515.67391 60191.21335 86190.62274 78157.98342 67125.64642 91050.60209 63210.66945 74473.32574 65472.53425 Aceclidine 1722395.447 1525697.282 1614213.707 1517659.527 1513258.669 1532647.529 1145546.651 940774.7377 1629042.831 839016.924 785549.7932 978053.8462 1139011.504 1056393.582 970768.9906 1500299.862 1075122.754 1234467.075 564110.4103 959059.3602 1074856.386 940463.0103 1328138.362 1182002.307 1610605.969 1818366.72 2558810.246 2104056.185 1316779.756 4296205.632 1504767.888 1222422.455 2142698.572 1400549.015 2633763.411 1458674.196 1683764.166 2054860.945 1856358.891 965381.3605 2794506.217 1269332.657 Pectin (Galacturonic acid) 35170.87263 33665.43458 31024.25378 32585.92828 32785.24433 32928.56933 38668.14875 25289.02863 45381.54225 65864.12 44879.29376 34989.75605 30486.57111 24956.19867 39082.84589 76388.48983 27734.04642 90967.643 58035.133 38989.78 43463.01919 32618.96156 22927.65474 24839.9495 17125.35825 18637.59672 21613.87636 15732.75 15276.9975 14463.48214 14988.45376 18589.46133 11979.17143 12518.14737 16300.9397 12360.709 19292.94879 15847.02133 21128.01863 15634.338 15917.59782 14026.24111 Lys-Thr 37713.1229 37788.1548 35223.762 36058.7838 31905.5153 36726.9895 35275.326 65621.535 44881.22182 41067.47933 55882.09309 18297.13387 20189.4 49313.49482 27285.10667 76172.2514 32773.697 60479.21308 40798.134 43433.68333 47045.04727 25230.0825 31479.79333 22826.0525 35637.6915 31591.627 51089.198 30503.575 66090.97667 42152.7 18986.50286 17935.7625 20171.42857 17324.74286 31030.49778 28954.48667 20511.00975 32697.67278 28434.22247 20136.15019 40073.20827 20095.25143 Pro-Gly 98819.92321 90474.70916 84980.30195 90217.72941 82831.35247 88600.28217 12949.77189 31903.57647 30652.02188 21721.25025 26397.93837 55119.8195 56529.41916 67354.76941 47645.55316 74468.05295 100987.9113 86806.37512 69905.47821 43189.79912 70880.40711 74232.22295 57469.49005 52155.47942 182706.5062 156877.6811 132731.0501 112498.0607 124348.1267 113075.931 73005.55295 127444.4535 116989.2374 117110.6843 76089.49281 108057.033 82060.209 52845.52 102728.3088 110168.2421 100756.9045 106468.2943 Linalool oxide 81996.74121 78097.26732 70968.02405 73961.32074 65020.68905 72763.34716 12665.9026 29103.93158 25130.53605 19679.98595 24161.34774 41299.56379 43734.84111 55036.52 35187.93 62594.03595 51039.89053 76048.21126 54258.20342 34856.51035 56763.295 63090 48641.53232 50587.20152 143776.6347 128442.82 112953.3363 84420.84368 94517.83232 93492.991 57013.07617 97835.79253 96369.98083 97359.80968 60864.21821 92827.85774 64471.54737 46031.18293 79017.25447 80382.35228 84885.99708 85146.04078 Hexanoylglycine 123464.8066 122290.0937 105867.4356 130951.3895 122883.6462 145405.5957 45335.87205 48828.822 80435.59879 65000.45553 68318.69268 88790.84789 154450.5719 131085.8649 113171.3265 143639.2758 107408.0919 179048.1866 109777.72 91278.57895 127375.311 156789.6561 111508.0476 102754.9827 263082.325 186635.8807 205095.7154 167561.1989 180764.194 162521.915 93368.1 154900.9495 179067.2916 135319.041 122871.4911 172342.851 127533.2894 93058.74311 170904.5624 115721.3336 130672.1161 148661.396 Mimosine 27031.82463 23453.2332 21570.97091 22435.5462 22956.71285 22445.40544 18417.555 16279.23582 22436.169 19270.181 18996.459 17524.84718 23245.27857 19202.04855 16985.77222 18520.7205 28151.50545 27059.8608 19619.97578 18448.85778 17080.016 16261.56839 18172.575 15707.89238 33290.61908 24352.00908 24642.6026 31471.59167 17125.30286 25255.31553 39773.58521 34233.35 41800.16945 20544.741 26051.775 25239.93889 28494.482 28692.3021 21832.35778 23098.66865 19359.17041 26435.37857 N-Acetyl-L-aspartic acid 56008.18705 55589.36356 45173.89971 61373.77515 56393.62813 52337.27684 46397.967 43658.69186 43025.6325 35659.84433 52433.99047 36042.93275 37404.236 50447.11782 37909.1544 69064.27256 55536.73533 64872.7125 46734.73875 43682.89963 37310.50545 37040.8305 42045.7059 41772.09474 72259.42359 60805.64135 73595.65389 68524.11176 65989.70884 72428.74195 77414.10671 58773.156 63955.22517 66495.0667 76187.7264 67370.973 86797.48978 67454.80652 68424.22742 65866.51345 82377.36473 61584.91316 Asp-Thr 12557.08533 11691.51111 11606.10879 11869.10719 12746.59811 11492.36308 85251.56822 4627.710357 76814.05015 5515.844846 5524.304 7081.69 10733.35882 11537.0794 8792.275765 90442.78665 10809.52875 83601.153 90738.55897 82121.70612 9901.546667 11808.51781 8302.045286 7695.815867 24703.91 22718.64375 21451.43822 19031.28872 15865.92035 13586.37865 10629.77681 17226.88542 13684.08989 14644.59461 11984.79759 14615.775 10140.503 79927.17081 12958.23894 12424.13438 13329.33356 84549.42142 N-.alpha.-Acetyl-L-arginine 227462.922 225650.7127 217673.1 213031.2767 217052.25 221770.3394 226227.7356 318390.6397 189020.44 227052.573 239428.2094 413324.8982 388063.7762 328571.2089 318049.5738 145563.0689 144233.1469 170303.4212 113324.7775 124866.4822 156738.2674 177599.1 232983.024 150049.7 356753.9608 201588.65 279084.174 265180.4833 310405.5933 316618.73 180242.5372 234237.0273 273034.0145 238154.56 283743.4505 159812.9933 203934.6672 146212.3949 131002.05 263201.3523 237477.5684 182956.55 N-carbamoyl-L-aspartate 38104.95381 38556.86876 34924.9125 42414.61156 42089.96732 37038.85753 31689.7665 29522.36438 31405.55294 24612.04787 33685.08469 25981.75544 24730.829 37122.27205 26144.17872 44331.10287 37559.26089 43278.82965 32315.81968 28109.27625 28718.17805 24151.89814 32571.14356 31419.31056 53581.37943 45295.20053 49915.32824 49651.03059 44760.17452 52586.83674 54379.60853 41247.64376 46012.01767 47321.49158 54438.32832 46994.10553 59939.14665 46931.08924 46044.64642 47329.20458 55045.8405 44370.51106 Mexiletine 53511.2128 46648.875 45804.85421 46892.70019 42983.336 45569.745 78616.6224 43216.72221 35069.09375 36365.18 18731.56154 47753.47247 31666.03822 46834.62776 49765.08405 60203.41881 23192 48847.35143 37147.194 35684.132 70763.3652 93718.372 39956.50286 46468.66467 29713.04106 21102.3414 24370.96 53393.49474 36843.01875 26976.288 81852.43733 48364.94933 27442.79788 18332.125 49830.80375 28557.44 41012.1328 51737.8236 35507.8614 40278.4955 50440.9312 39342.98314 Ala-Ser 61603.88889 60203.52 58315.10442 63499.86871 61446.49581 64240.15845 20559.14248 32594.44539 29925.00987 28773.00797 27137.48719 48313.3625 67916.25622 51125.88 35815.38947 51824.23855 52417.19743 68879.09368 47032.2225 35129.59245 55854.94684 48241.66 71184.84633 39882.9015 130537.5602 108106.7895 80667.18325 80006.78614 86805.8435 87344.0325 53876.5706 88106.63335 86637.06838 75409.4181 59703.3772 74121.20525 57860.22457 46912.87543 80443.38454 72206.5431 65322.10065 72431.1807 Ala-Lys 19870.38462 19430.46529 15089.48925 20864.14235 17247.49638 18112.73888 10535.1295 16631.17615 10129.3405 12743.96243 15158.52 17430.06744 15443.789 16934.14 15088.04592 19127.25294 19240.63144 14837.82007 19370.7588 8742.343625 17533.88047 15319.11923 14292.70136 16313.66386 30451.7864 29168.4096 20759.2764 17446.22213 20636.53443 20063.3115 16755.63861 23375.86963 25460.117 18363.58864 18378.96756 16829.14385 14674.53818 11410.25947 18550.52571 27015.99923 20231.12 18174.83647 Dodecanoic acid 110300.3685 104602.6532 81225.08494 103528.457 95528.5403 100157.3901 73399.95381 89296.91479 64081.32147 89336.44326 68844.31155 68631.57788 72811.53064 115138.1222 82683.79693 76655.59629 106811.521 164679.2861 91768.96921 91507.25806 104013.6632 93734.3476 91089.159 90042.83838 92204.58286 60587.22161 95068.54184 80969.88982 88464.574 58631.00293 88349.1345 92118.81071 76720.59567 79636.13513 73182.47623 83024.10386 104781.8568 87146.83765 84066.42857 84397.28764 86662.9304 78435.75738 Ala-Glu 34882.77222 34482.95374 27421.37685 32964.08289 33884.01577 32004.0943 25180.03842 32808.44184 27481.39291 21796.3486 27454.16429 24281.79533 28612.80565 34307.66291 25855.25411 58688.22438 38337.18523 31849.61992 42607.87096 28156.3195 39301.36071 41000.88376 36098.09729 40152.37709 42811.72129 43483.02122 38385.80179 38773 41285.84 39053.61844 31207.39305 39940.10753 38851.15163 39737.75986 35671.189 32653.74263 39379.582 35201.04713 36075.57719 29931.50037 39522.10332 37747.75495 N-Acetylserotonin 19935.73885 21339.65517 20540.211 19945.78306 21643.68958 22083.0424 9986.721333 14572.66754 12574.52225 14247.63272 13274.2053 9610.813842 9407.802857 15066.33938 12127.33629 12304.32231 11208.25668 20528.466 13232.20487 11602.33105 12457.46934 10506.57353 13022.56591 13182.93585 23764.21139 15105.68069 23637.29444 22332.09 37835.28122 23288.16311 23734.83276 14047.668 21639.94559 22251.06986 32462.7 25156.24307 30846.52089 20641.61967 50302.81704 22224.22028 37916.76622 28245.43105 Val-Thr 505258.131 496556.4325 677028.915 504022.7715 472530.2861 514486.4935 124555.5009 303287.5913 374761.0214 193251.7925 215733.3054 427188.4383 649261.3047 708504.251 366529.8166 591621.0756 402428.4429 920257.5467 629777.5213 297657.2263 475964.8689 788986.8045 375316.4044 533364.9708 1030999.284 1070901.918 978368.7576 612417.3399 947631.2998 839389.705 403341.8315 640945.0074 569766.033 549546.5007 420014.5091 559499.6274 461948.823 319801.3389 753957.9896 668924.6036 481007.025 490751.6166 Ser-Leu 30322.49 30232.04326 31821.94189 28700.38053 28758.58913 28043.45994 25275.97865 21598.95294 25770.11774 26645.53725 21898.63757 23826.46444 22275.45806 42518.4768 20070.5425 27454.46111 21089.70006 32695.9789 21474.07572 19714.7145 26325.72281 20317.76074 26223.10033 27066.24953 39102.85328 32747.44715 42835.436 50920.28174 37471.5215 30368.43295 38783.20822 39158.41907 38359.55118 35385.3045 38036.497 27014.45617 49944.90044 73394.74996 36105.77747 35718.99711 42527.04318 27787.68838 Sepiapterin 20743.8058 22978.35182 24503.87646 14748.26255 19087.2729 17703.13586 21048.18567 23368.95393 15314.61704 26437.70855 15188.97947 16137.72947 24706.79094 15889.83281 16549.01091 17062.84271 16792.27008 27640.764 27139.36686 15331.95725 18178.82586 19546.21143 17982.85806 17359.38814 19210.89375 19915.11067 18989.698 13142.921 17411.82636 20758.05402 18104.36325 13784.32195 12836.63977 21052.54989 16158.6376 19817.11769 16257.5084 11372.3251 19812.1417 14765.86725 12266.76389 12533.46626 3-Indoleacetonitrile 18794.58291 13710.22196 14518.05833 11466.38912 12123.77646 11934.59167 11653.22456 15210.24239 11656.5623 17315.58754 11549.069 11516.09609 17974.86131 12962.89167 9773.078733 16491.5586 10133.69334 9343.233167 14882.3459 8623.845941 12613.01919 17811.2615 14982.32833 12705.91867 15309.81585 14182.7743 14340.14075 14100.55183 13183.0632 12701.66029 8855.623993 10887.91181 8475.534544 11715.27806 12904.11195 13488.16237 10402.89158 10653.56682 12243.663 10892.00223 12909.13461 9131.186824 Pantothenate 48852.80355 50636.817 46716.07385 39947.067 43259.3925 43013.21746 39250.60873 69305.44286 37467.786 52219.05257 47755.59046 56984.51608 53963.41154 53004.38092 49476.43464 98896.45071 62253.164 61023.18857 81509.18431 49902.2575 60751.45873 69446.22218 53637.4 69863.18478 18987.4165 20853.801 30561.06667 25830.94909 22398.74 22584.35448 17745.9 20681.34 19248.18182 31475.97692 29554.95111 26173.62222 28838.3214 25468.6971 35612.80231 30404.08692 38766.22138 33618.26 Prilocaine 3287.338435 3487.677143 3155.425 3210.975 3889.225616 3043.37125 4699.791571 1782.66 3556.44 2798.44519 3518.7375 2682.46 2489.7158 3094.652 3570.889014 1773.544 2539.6985 3145.428 2988.726141 3075.602727 2879.483333 1628.914333 3336.043333 2271.97 3906.019568 3935.456186 2552.333333 3862.948584 3318.57 5165.207833 5135.9 2725.352097 3407.094324 2526.7508 1962.84 1502.448 2790.346909 2771.12 2754.455 3001.52 3149.736781 3712.853333 Indole-3-pyruvic acid 35767.75595 34192.51838 27693.40714 29994.56956 32186.09647 26467.2 53536.01767 133202.7633 44341.67031 27223.33483 117113.1687 21465.08203 9507.715 19030.66789 19985.65825 60452.23316 18357.599 26015.11333 27676.84333 53102.51 6219.752 15695.37714 17667.53305 9501.658824 20162.06527 24114.86123 45109.76 26225.356 88157.58229 46820.81645 6706.550056 11540.17129 15037.32895 35287.23339 31547.828 27886.09167 15585.915 42017.10133 29852.41494 4592.226 10886.88178 12351.56304 Met-Ala 32846.80029 32167.17586 31157.07465 32642.4098 29968.24814 32089.066 14906.16383 20304.14412 17230.74333 21215.03016 15412.98 16690.64615 31554.18065 37105.24526 18124.652 30452.84277 24992.31229 41424.91256 40117.75655 19359.88626 34344.24884 42036.63919 31965.73872 33478.55761 35044.38179 47575 39537.651 36114.83359 37125.25563 25922.78815 16521.1848 22318.3664 31786.0113 33450.9172 24318.16994 45600.72052 25037.19047 19771.41474 34440.32325 25386.52356 25803.85829 35448.66091 Thr-Thr 840344.4528 840060.505 825496.6184 827422.455 858189.3865 844143.7581 189034.4836 335428.975 362239.1326 283481.3031 348459.3553 521324.2773 600092.1924 785063.2534 513409.9067 880784.2934 796547.7189 1230689.114 846597.0753 460640.1246 815758.7943 784845.2522 661902.2288 617328.1709 1673163.795 1397894.071 1148491.142 1090291.731 1194665.661 1108744.552 699368.448 1001503.277 1076540.153 970282.1131 728327.4772 988586.5532 823259.6091 574910.3877 945752.1621 984453.1421 867909.6169 817438.4178 N-Formylmethionine 1034.559307 1178.969971 1275.954397 1367.915556 1237.65 1449.162 799.8109654 1723.654545 1717.944336 1013.074441 1782.909241 919.3754883 783.1762783 1198.78178 526.5 1529.10483 761.1337738 4369.411429 2024.25 1068.312605 1471.572 700.1722 618.2746582 1506.171423 1248.238654 739.2280909 1089.582833 701.7824009 1236.046927 1047.293333 661.9286194 787.8001404 811.7059828 772.7087402 826.2521951 790.0874176 531.358 808.261649 797.02875 775.32575 1123.32 708.5971429 N-Acetylmannosamine 11756.80938 12480.48865 9975.009176 11968.62326 10811.07 11529.95171 17504.52308 10540.19633 9560.060167 11612.06308 13373.29213 7268.669333 7991.995 10123.41282 9169.932 18960.91662 14034.78 24981.85218 17359.6896 10746.55615 13938.87888 7199.332524 10894.54907 10023.95513 11071.02127 6339.6795 10310.15215 12744.69276 8342.362667 7538.405 12177.99667 9364.976923 7617.081267 11238.47077 9731.281333 9474.194286 8128.4654 8563.59 7958.01 8772.904714 6308.855769 10368.4765 N-Acetyl-D-glucosamine 462705.377 472569.2463 454556.5005 447953.4146 449794.7788 462791.7406 231703.01 409085.356 243775.686 243010.5211 311265.3709 372279.2028 307235.1083 281414.1726 250317.3461 453856.1276 578676.2707 403546.1621 559941.6886 310914.2498 280768.4039 407620.2592 592888.8658 442568.2389 731000.1403 573223.7646 433290.4522 503729.0039 577460.274 542442.9152 276726.9792 436518.2 464516.0553 490645.3109 495451.8344 490412.3709 402801.775 400943.9964 419004.2511 512338.7537 602923.2915 560123.2201 7,8-Dihydrobiopterin 25458.02756 27450.65346 29731.20091 20423.75423 21135.47 22011.06645 2591.011 13172.80574 66964.41149 71081.11763 13172.00333 61278.05194 68744.24134 22361.20033 69853.33262 20633.43321 27380.694 31362.78279 25799.19524 11474.25 20894.05548 28742.82379 21574.78438 59361.08859 48431.12494 48284.98986 33579.84 34155.27728 36191.73209 33985.21958 20715.71727 62113.75234 67950.43474 29531.40267 21904.7686 29622.8 59948.01089 17085.33775 27304.20414 54531.58746 29465.45 30184.81019 3-Methyluridine 14069.03131 10671.2595 9168.991111 12714.54714 10828.12143 11357.073 5644.583333 15881.2115 9152.736165 9011.893333 9625.517143 17014.99217 19916.04727 12508.38125 26893.85325 13280.316 10672.68762 7492.60625 10729.741 16179.52923 10010.24 28458.07909 22842.03521 10839.36461 6093.66375 9324.700699 10394.52764 4874.436 11546.14223 5681.841667 6159.553333 7169.071248 8454.217639 7781.027778 11707.63889 7864.485 7359.44575 7101.131714 7042.907571 6419.851429 14477.30327 10026.54 Flavone 5208.091667 3951.986667 4215.397333 7783.38453 6751.003457 6953.683319 6089.49367 6414.723633 6280.88991 7882.321141 6438.647792 6380.860474 7673.487793 3247.883333 6337.988761 7096.326 5250.35 5415.385417 8499.738334 7285.59 3494.799 7723.39774 7716.054199 3255.64 7578.429153 5933.79303 7107.925415 7904.493176 6267.42334 6735.120697 6216.23444 6317.449777 6716.542415 5939.9635 6060.406 5299.091778 7264.426104 6161.963091 7444.25524 4785.250909 4812.5925 7829.916164 4-Isopropylbenzoic acid 4304.316266 4784.758571 3523.248682 3669.534 5349.13875 5072.982259 9292.968462 9950.977143 6949.856 6678.292308 4675.847 6670.759333 5115.166667 8596.36625 7001.5625 7505.315 11923.63888 7243.626667 4863.278 4416.755933 5386.183714 6080.88 4508.653333 5639.396011 2932.767279 3071.854757 2939.04 3499.352417 2839.956812 3324.149358 3145.768 3510.62561 2686.895105 2975.291077 3603.342285 2973.701818 3526.660889 3648.062174 3529.332657 3150.297953 3121.475301 3200.539388 Formylanthranilic acid 90462.759 86742.14943 86013.99857 90294.95893 93415.91111 109224.8199 57387.16926 89069.99294 64898.54755 59348.00711 64762.31316 72862.72626 61099.87229 76819.769 51895.68397 93083.09857 95007.64847 66530.66354 94033.99 53171.8399 68339.74143 78496.65379 89726.08613 121598.3848 87299.016 89292.90915 88480.27493 73767.94007 107082.1519 119068.6414 55780.75259 65217.94192 67040.67857 78128.42931 92861.48808 78999.84853 80534.33593 76232.91275 94483.31643 112923.26 114003.6011 107471.7843 6-Benzylaminopurine 6011.007333 8730.830264 6804.234 4192.8003 7337.903595 6518.051385 5145.82 10861.77138 6998.926839 6682.880103 6236.307868 8580.424174 8801.568129 8244.06 6712.790125 9514.48407 4086.436667 7027.372 7197.483724 2700.28 6392.036318 4751.345455 9514.27553 5444.351182 6503.410875 6129.45284 7420.427521 7189.687134 9514.872986 8237.65 7325.593333 7849.053846 6395.175 7606.725525 4514.767273 8297.766815 7372.240448 2569.797273 2904.85 7694.539225 8372.482507 8081.376526 Azelaic acid 216602.2789 193839.2255 185675.096 210252.3588 240081.1914 196834.499 218485.74 262092.4155 201656.2819 229485.4719 226580.5812 170744.9706 154948.5563 220407.3369 136659.815 355089.0049 321260.0745 281041.2593 226465.0149 210616.0702 222195.5295 175444.191 227176.721 219939.5257 229002.8916 207504.5511 249754.6446 202471.9012 247066.125 286216.4558 263525.6414 200942.7545 258354.4028 243881.1618 227578.3203 176069.575 265659.0182 277838.9238 249836.4937 267528.2525 172494.563 208645.6941 D-Glucarate 38094.31725 20485.06688 20676.25574 22037.10954 22758.07608 21724.3273 23199 28659.008 20247.01714 22084.08 25793.03333 17540.8095 18162.94994 25026.91585 15255 35034.73362 32612.08808 29036.45333 23079.26336 22752.02227 23549.72813 18283.40889 21662.63433 22669.50033 25500.25743 24473.66945 30845.78444 22411.028 25137.824 30937.18438 29525.91308 23597.86154 30494.32308 25193.70933 24263.575 19573.01231 27810.95742 27513.67129 30201.274 29556.29233 20208.3301 21738.06171 Deoxycytidine 11827.28569 14774.9875 11578.2545 13068.28622 12882.532 11520.60356 44324.97513 37177.66104 58332.42553 42835.56526 48740.5949 32691.84343 36298.13879 41883.12101 36638.13505 53208.05737 48950.7119 46321.66324 40644.54417 45545.43649 38923.83629 34960.56265 38776.53219 35328.35918 24927.21472 24672.47075 21666.84844 34779.20716 54370.26527 18011.24672 20494.86695 18365.9725 16235.41333 12463.46447 19634.66325 17414.70293 20243.86813 28789.27636 21583.58864 18614.45794 21228.97979 16252.26346 (R)-mevalonic acid 5-Phosphate 101864.1792 99970.14332 99454.76076 100648.4032 62337.414 109974.1294 24635.68426 32723.32712 59292.52832 36650.23704 48383.90923 56459.59003 105842.8613 118361.9371 70947.0995 106387.4719 69652.1855 125323.5624 79101.96467 58286.93257 123245.0591 136265.408 94044.59378 82397.94044 169852.8381 172701.4923 154441.6343 148529.5213 137010.39 110460.4388 62555.73538 83857.33293 140846.6942 89067.50916 63145.65488 95402.56707 86841.0971 65558.84721 91412.79 72461.34116 99772.882 86004.31271 gamma-L-Glutamyl-L-valine 12021.33083 8191.96 6894.56625 7052.948 7457.259833 11652.2665 4729.123 12600.54816 11629.56557 9494.939535 8822.19407 9797.582353 10731.27476 8704.896057 8868.950768 11570.09233 11145.24796 9099.976364 11369.71598 10425.87572 11232.528 8777.185752 15019.95442 12615.28903 18920.736 16584.11121 11838.09889 14474.82972 14543.47705 12528.53335 10056.46345 11154.20809 13395.6871 13798.21014 12067.02383 10819.90799 12045.68608 11271.97551 11798.27207 5998.1796 9259.401474 11233.08202 Ethionamide 57316.50853 54596.88511 56951.91358 59543.89189 53644.8 54427.81552 29476.92632 43483.32517 34422.8375 40415.51935 39153.80356 69076.59863 46208.88617 55195.96455 44971.07211 59550.51495 73546.34158 49315.27333 66653.19737 58064.14316 38790.02883 52423.40174 67975.59211 47196.33692 94435.12467 63816.43532 41057.04474 63173.18858 57046.67316 52726.15811 49251.06053 73479.13779 69809.91537 72745.90535 62204.75368 69247.73858 50358.05495 46804.27 45615.83768 52364.36211 65530.6982 57667.01079 Anisomycin 7466.684278 8354.235789 7807.528588 8711.151429 7082.983071 8292.568889 7428.96 10714.27489 7579.864187 9948.451278 7770.919529 3947.195056 3985.415357 7307.3 4783.395167 11089.72048 5923.590625 52894.06671 6654.89987 9515.9078 6112.728188 7716.272684 4073.50755 4238.093182 6649.383333 5804.561765 6092.334417 3878.653071 3216.295 5258.003 7607.240812 4228.4268 4356.944167 3426.707 6581.577737 4677.946429 3993.335692 5178.607 6845.403 3608.3515 16634.30677 6418.1445 Harmine 65709.99115 62600.982 58187.55892 62310.34507 54445.61633 64990.3 54083.21917 74338.53143 60027.17973 69982.16869 60437.79077 48476.667 57278.14373 66361.80669 60441.40667 81887.49715 68644.22 103571.547 70717.59112 64333.7715 60731.13762 57873.52083 44370.20077 53207.75559 57432.49538 53724.335 71460.02392 63143.146 47319.31714 59408.22462 52493.35508 50339.13677 43093.93685 49637.51475 69293.24144 56934.5 60538.35918 65084.94923 66022.60469 55145.71617 53400.583 44998.75607 L-NG-Monomethylarginine 44466.747 41304.30462 42841.16733 41660.18421 39966.21994 41907.48744 22437.25278 28177.57617 44723.18571 28519.86923 35382.36 18857.47325 18129.86509 29596.93558 32340.04615 37027.07454 36893.19879 44971.47638 39942.94177 43761.38965 29718.144 21446.25154 25200.13846 26946.3238 37322.445 68198.48377 70254.95122 40086.18438 53470.94643 60767.35572 64896.18564 34714.34215 38789.76508 72175.285 50945.09315 73004.56957 73769.35138 53751.00571 108384.6233 44307.06332 45652.64774 43737.27936 Pro-Asp 33568.89192 31954.57246 30794.739 31866.60892 29812.66067 22413.08288 9226.609087 16854.61407 15051.82817 14567.79576 15139.14067 15683.173 22135.42252 28980.36743 12845.83388 21977.31059 16153.35023 25822.99765 17640.45 11407.44 15815.75238 19268.6885 19801.36364 19025.84004 61538.24511 46890.01895 42531.85178 42232.77146 41756.25946 37567.1205 28316.63176 41084.17083 35823.03954 37113.40476 31645.65217 38001.117 21382.88071 15673.36015 28386.51111 30723.47368 37973.45533 30827.2758 Val-Leu 479667.9728 489843.3587 510736.7671 588595.7693 618563.9677 509453.5721 320242.9834 331970.8158 305144.7922 318072.4 311002.426 373300.686 440967.9049 411518.5395 393069.2399 433949.4982 420136.1204 571304.194 404318.2892 319017.0978 446700.0535 479434.2284 360118.1364 391215.2898 910477.613 741933.4197 588241.4406 525790.1092 505095.1739 530562.2119 381800.0649 622887.5079 502594.2746 511317.9065 433327.1489 583806.6131 414554.1885 412111.669 494045.2922 559085.3255 523090.68 476670.9047 4-Nitroquinoline-1-oxide 144824.0591 87877.36867 179783.8666 118481.0071 128434.5367 125839.8402 57619.44994 14312.49905 104918.9012 139062.4804 74039.32553 50133.53093 82284.34351 143817.2376 33155.96625 93781.76893 41957.874 88808.61015 74585.95453 116861.6658 48950.58466 18559.69077 22645.96819 65003.3397 274279.0793 41005.46685 156474.454 240014.8337 92559.33526 166787.8585 81246.9762 66432.47777 63481.95571 36513.87679 157688.7628 40163.72979 48248.2104 47540.271 79842.4564 54230.54 93030.64105 112498.0882 Gly-Arg 35263.1013 36574.884 30179.16971 39495.24919 33419.00455 33948.90915 30884.03722 30160.0472 32774.42488 34340.32369 29521.3555 28234.98274 31319.63143 34524.91575 25072.57437 30820.76767 34537.12485 37112.42337 34354.47637 34682.44814 32358.44779 35757.80525 34533.46804 37211.2181 42299.8128 43787.80971 41274.02832 43763.80715 34900.2918 30088.50489 32803.1371 36236.01479 35315.68545 34465.21055 36179.84739 32393.46825 33720.54537 38295.62761 33775.04263 47771.9715 33869.61 38538.10425 Glycylproline 60005.51917 56221.66124 50888.358 46431.79565 51367.38363 46548.83838 78186.9375 100085.2806 129528.7471 102780.5031 85639.17725 49499.1975 41097.43338 34990.261 57500.32335 109398.0299 77711.43708 80312.8 83904.32769 83316.91651 42293.9916 43246.74752 38551.74529 36957.44383 66370.38169 51816.60671 71206.33636 60160.03933 84142.8666 71336.50667 27876.145 33900.69167 37248.27825 32826.9825 39641.45 60609.42234 47732.52459 52649.83636 64850.8528 29312.03715 33029.80752 31190.46 Leu-Thr 87082.27168 85538.92975 75312.24778 66755.1852 67816.5515 64811.99805 16598.45571 46886.63961 38589.51429 18128.5005 24696.4025 61849.525 83019.13009 49512.0395 59292.30619 78163.9272 82420.743 33705.79681 80473.2995 35394.11517 60045.88012 91137.60611 76048.74825 52805.33353 196434.6852 146225.1547 109179.9151 112793.7229 95623.04444 91710.843 62757.03019 125258.8136 114792.8153 90821.98667 56806.656 80998.54579 72627.04692 41547.00067 69964.49869 72804.72506 69381.91842 77291.39335 alpha-Guanidinoglutaric Acid 9625.96544 10614.91732 8223.089882 10118.256 9487.467947 9721.880437 9222.229333 5291.807739 7655.688 6373.031036 7567.592555 4296.321421 5852.793611 10006.53947 8011.857029 24567.4432 15015.61133 13615.68732 15237.89668 12058.91606 20876.38595 14396.33111 17769.1381 15816.70933 5134.037471 5338.548368 6294.734817 7528.203826 7346.136622 5222.037188 5882.230056 5073.754344 6041.005263 10334.45317 11651.36127 8606.021111 12140.037 13001.2702 10619.449 12096.10541 11479.43937 13020.5294 (R)-(+)-Citronellic acid 13479.50136 9730.185818 11719.78329 8756.7095 8369.919 8686.519286 5794.052569 5611.870056 4160.613333 2278.426231 3302.63 8344.917 11636.4198 6914.526563 7594.818429 8730.2715 12154.95033 6711.106294 9062.238769 4504.005 7253.341615 10817.33333 8764.0825 6341.246 24159.63647 17434.28118 14383.89089 14136.3794 12434.48667 11452.15628 9508.432574 14144.41094 14487.44063 12592.94748 8057.367 10038.00316 8338.225 6409.214935 7803.484786 9307.025417 9647.68781 12287.72993 Thr-Asp 5836.2204 6940.753549 5644.578047 6383.7666 6279.160692 6737.9118 6113.174992 4958.64 6144.275142 5561.317902 4952.572308 6943.74996 6889.159077 5139.428333 5201.8266 7559.996652 5520.84 6058.735769 5921.8828 6061.498147 6207.614591 2496.602 7382.144 6348.72275 10872.1968 11189.668 11811.40688 14009.02939 14410.96662 8614.363636 6984.847384 8252.306429 9688.727818 6634.4506 6727.1295 6413.891647 7340.014 5509.81 6879.987385 6632.553067 9098.596257 6881.436 Phe-Ser 4429.974 4334.191243 3736.657494 3652.48 3870.153631 4599 3853.0976 2711.03976 3654.145444 2781.166167 2282.88 3128.121222 3314.624444 3976.5275 4092.264909 4348.662857 4049.28 12124.28286 3013.76 2738.9 3239.04725 4714.0225 2397.186428 2099.84 5375.138 3945.386856 4619.454956 5115.748 4753.787604 5375.075556 3425.294167 5524.948625 5585.686304 3218.648333 7109.9986 4481.562348 3086.288462 5680.1393 5331.5375 2830.277778 5200.337333 3371.156445 5-L-Glutamyl-L-alanine 12088.59049 10531.76243 12410.68857 12248.06849 10060.71105 9783.892333 6512.40975 8915.33565 6919.737 5771.747867 7204.839056 6080.125118 8715.248235 5852.868273 4676.048935 6384.649611 9059.594368 7247.772714 9342.540556 6078.686667 10075.49225 9788.261638 9404.556842 7056.328125 16438.347 15860.96133 14686.69313 16973.50994 14744.95816 12720.04688 11150.21799 9518.4096 4892.753333 15275.588 7925.325 6547.1445 18769.25224 7089.156692 15579.49229 5995.310341 13995.73011 5715.312059 Procaine 690229.2721 711627.7258 655048.1412 672798.4036 660004.4788 697956.5157 702460.4297 615370.404 529929.4201 635090.4378 673913.6301 425925.5665 520365.2105 445326.7932 516268.3822 1282774.124 628375.8911 1530544.407 864426.405 1143472.266 677318.5919 605604.6064 782361.8899 668969.0089 499609.8498 445096.6454 738217.1941 527349.3677 1036792.875 768444.5208 597804.9595 418824.6494 401666.9763 595888.1409 890940.732 706096.2142 617815.1567 1403100.478 1218330.363 453375.1105 386293.2988 452406.6387 Quinate 3745.88586 5065.626989 2879.284448 5127.557765 2788.4296 2795.062789 4789.839523 4671.170564 2810.00895 5612.144106 3175.356913 1908.381176 7293.458271 4364.395727 4029.589988 3676.665177 3786.176875 4134.79332 4077.724722 2459.708063 4386.427481 2228.913867 1884.561 2343.124816 11248.47978 6665.850802 1041.93 8417.052433 3666.627977 4574.936023 2765.302857 2786.992 2008.881952 4733.206902 2594.178571 5144.630898 4559.435774 6161.343608 2524.925 6889.906451 5531.407045 4860.048024 trans-2-Octenoic acid, ethyl ester 50741.34279 46411.46856 51618.30963 48161.19742 46071.70574 50690.29122 8927.751111 16713.88261 33606.74526 18418.02995 16384.69876 21364.49353 32258.44853 64147.46456 29244.19 53558.69921 28088.22417 74379.48239 49087.72712 36969.10412 63640.58913 44125.94038 29926.46933 31174.872 31408.188 37602.81286 59965.89058 36868.94526 40227.525 39981.33913 21823.20278 38789.60206 48382.52195 44754.05621 24371.06505 31981.77116 34626.57013 24291.105 69227.66574 39394.80231 25606.199 23780.68967 Ala-Phe 13937.22535 13286.42448 15125.786 9883.651304 13720.01263 10881.91833 7084.025065 9034.86 9588.631619 6370.364865 7765.99335 10510.70316 11501.17057 9561.437778 10818.52316 10227.88923 12280.52629 6377.796 11052.24859 7200.776471 8109.67552 12656.228 12000.84679 8452.146524 29783.53571 23569.664 20706.69225 17083.65789 18882.00496 16852.00558 12145.20076 19329.31994 19244.60195 18028.11058 12924.83011 17556.4935 13381.90316 12220.948 14053.15378 16189.79684 14076.7335 16772.33688 Phe-Ala 883220.7228 730084.1796 867207.8046 766041.9599 829080.8207 799614.5001 122654.3813 266611.9714 282198.2912 258275.0357 264456.3083 313670.9544 716837.3994 880936.7244 403496.3073 895832.8825 541653.6648 1313538.993 630010.7542 321524.9065 1037729.807 968487.4851 427130.1037 518465.5617 1339165.747 1284358.929 1141753.752 914608.1776 875676.8783 642864.4059 418166.0503 711846.1018 710309.063 764511.4947 516668.4741 821149.3883 612647.3676 433426.803 820918.6334 601684.8958 634024.562 514588.6955 Bethanechol cation 3768.726 4208.292727 3749.76 5191.624286 3772.47 4411.8932 4127.323875 2589.049333 3599.530813 2058.72 2939.076 3222.2675 2882.079308 3875.563636 5085.520091 3078.39 1812.485733 17961.08125 5091.726316 2916.24 3963.411875 2908.152923 7773.729992 2895.1 3740.243333 3345.331091 2376.88 4220.982857 3164.485563 2602.19775 5379.01875 5166 3180.013688 3089.374933 3038.7693 2114.764667 4009.3485 4088.3005 2776.448889 5433.35 3789.828 3743.071111 Biopterin 15532.1865 17453.53379 15910.44 16205.5125 16137.24992 16114.36329 14818.09593 17965.62193 15759.1818 17700.33216 17530.12628 10617.03794 10851.94 15211.87953 16005.33122 25436.1195 16059.24082 44217.9325 26400.81288 15531.01538 20991.15395 12918.81715 15555.77263 16489.95 14071.53656 10540.972 10848.41164 11016.66273 11404.02747 14641.2024 12796.75218 11597.7145 11272.173 9947.28 16690.11429 11097.14509 12342.9505 13992.1665 14843.05817 14498.77 11721.06014 13392.58 Suberic acid 5407.704 4422.974625 3147.7892 4436.885254 4466.646 3826.183777 3056.393714 2516.169727 4854.49 3983.992292 3191.33113 3742.824428 2484.440505 4201.983934 3376.586621 13580.09553 5400.656188 8425.906714 10386.81257 6378.274375 8818.501714 8644.216 3364.261111 7934.931917 2454.823715 1126.9 3902.829321 3126.78264 2637.542725 3325.737258 2251.164857 2268.483316 2061.162236 4939.830664 4115.868439 7115.685294 4164.63739 6624.910086 4732.753366 3383.136566 2603.031093 4036.16646 Bupropion 15773.27078 20148.76376 16237.16106 18989.86409 18087.25172 17765.50032 12763.80199 11529.13006 14257.74362 10336.10538 20011.19688 8353.138889 13385.99951 28198.46368 13166.00944 28922.84422 18499.29171 11800.25171 12810.39839 12260.13016 33784.25487 9005.491875 17631.86373 19852.66011 20321.22029 23104.2629 10476.66743 22182.61176 24648.18 24128.858 17289.24257 38713.6405 23395.35 17041.09 18348.26474 19031.64322 16266.62255 13469.13082 14740.59365 15834.29885 30657.93395 21211.8655 Tyr-Gly 4011.66 8098.00216 7463.251287 9068.72625 9493.302385 5960.322222 4345.082941 8376.342224 4475.101696 5755.945892 6518.133944 6454.393846 8719.587558 7116.248877 8949.077171 6137.906915 10028.39307 4353.309091 7069.931497 5551.732233 5094.415497 7095.015447 8737.078 5310.673187 13633.45 16901.86 6459.248571 11337.39883 12993.52131 20035.323 5801.363333 16821.88275 21896.85692 11938.79766 9754.251818 9810.256077 11278.37146 6621.389538 5116.540909 11564.88436 9346.363636 17073.87436 3'-O-methylcytidine 24486.83024 22894.2604 21158.47865 23355.41705 23419.25309 23302.94357 9565.027234 13291.17767 21532.35367 12629.53253 11580.12409 16192.89871 20445.16764 23099.69655 16156.12729 20394.6464 19957.7207 22739.06481 22370.95425 12629.46667 21363.298 20516.08471 20947.72182 16516.34157 56435.1642 34769.15567 22403.633 34743.48114 34480.77814 28316.263 24175.52352 34955.6575 31327.27205 21701.7362 22477.0532 23849.57425 18215.42771 13912.8678 19971.1215 28148.15574 27636.49125 25992.97067 Phe-Gly 6664.765 7476.69 6838.442 5331.523737 7029.614143 5922.891533 9661.8343 11099.10095 8576.064 8880.148136 8663.962919 6152.780769 9781.949813 5769.556 2061.84 8182.411568 7079.05 8005.409615 6668.357143 6252.285846 7287.535751 8688.617658 8127.428927 2578.657273 8662.9536 5164.326 9198.059429 6253.227 10078.997 10190.76554 4166.723071 5535.191938 6788.57 7860.706745 6664.647375 8953.786733 8853.4515 6051.657556 8531.607857 3942.462857 7977.64305 4303.706917 N2-Acetyl-L-ornithine 2830.770938 2621.71 2719.118571 2823.647 2589.236923 2903.402667 3425.497556 2814.373278 3218.403783 3446.746737 3105.2268 2725.547417 3833.94664 2991.506571 2964.234 3089.808444 3913.434 3611.486933 3819.47904 3196.153846 3176.500889 2920.906059 3373.2093 4142.991654 2526.7545 2610.171667 3312.456611 2498.88 3394.505294 2541.816 3102.901615 2903.855294 3158.708571 2907.765824 3178.261895 3084.698571 3225.519625 3092.029471 2985.268571 2790.3195 2704.3492 2729.133333 Lys-Ile 51277.73585 55646.85 48732.01962 77456.87247 42584.17623 70324.8336 3808.86 12253.55301 7262.64675 10047.9261 16365.492 20080.46794 34039.862 41291.9353 28318.5483 49186.80761 41209.23205 35897.96838 34660.09374 24523.88183 32409.6 45549.22235 29128.20762 24609.41948 175894.3041 120368.3485 81661.29924 114510.591 51644.83463 48835.29615 45880.42275 92090.06692 69380.50294 90640.0351 42837.49455 66937.788 73775.16841 45029.26959 77431.42334 65621.95653 69454.27106 69534.04154 Theophylline 2678660.419 2404099.708 2135174.974 2028810.205 2018389.561 1922075.555 1009735.859 2243190.48 1234448.662 1324649.511 1474641.71 1755364.937 1606367.978 1290192.809 1175726.891 2050968.379 2315220.451 1476353.536 2824528.792 1289290.462 1179655.824 2074477.566 2357703.721 1923540.661 4226930.669 2984632.843 2657219.967 2845245.509 2874130.139 2808354.848 1462065.147 2503983.957 2263051.66 2527298.023 2655950.274 2313031.607 1857733.218 1877681.776 1992057.048 2246582.441 3059788.279 2224394.872 Agomelatine 57084.63016 52063.35606 44088.792 51356.80315 49220.07626 46750.99068 27002.23833 52362.9538 33310.93578 30517.72917 50320.18067 43235.31178 45697.13333 45471.066 34019.86824 49463.0388 47403.7602 49843.27989 57832.92047 31405.8864 45320.59661 50126.08533 48368.15588 46556.74667 76760.88667 84622.3476 68798.22632 69019.78 72446.20253 68200.35789 49495.29922 62106.62922 64996.48615 54467.55947 58041.38105 49039.347 58090.47545 50562.41568 55793.84884 68458.6056 57948.04571 63423.50072 Lys-Pro 89518.93814 89627.23759 83280.64643 153500.6072 89552.71867 92513.868 66248.72933 92280.91857 60276.65619 64805.075 75718.13229 77871.99519 66797.50652 77246.38733 62773.65695 78783.73519 153006.4465 94832.35891 97854.79877 74264.12615 80955.08076 70515.7241 83746.04425 113279.9463 161584.0549 132136.6234 182918.3131 94331.54035 106403.5059 117797.214 92376.50895 111011.7407 111812.2299 85330.17845 96694.37655 160868.8953 90839.01729 129638.846 99051.33343 119446.1706 96915.90095 113156.9086 Uridine 196320.3357 175796.4994 159982.6453 159709.0501 157497.9264 144935.4198 81088.56295 167399.8844 98357.5611 101168.3255 120866.7786 137117.8502 122969.2117 104446.0279 95784.70321 159587.7617 180409.8253 118044.2933 207571.2926 103361.749 96727.01011 162755.3601 177608.6659 149515.974 317306.8922 221080.9524 198644.5233 213557.5719 223022.8042 210018.1096 109306.5658 185299.6767 167699.5077 190513.7861 193100.4287 172751.2807 143045.1122 144307.86 148988.628 171180.8479 229706.4228 167925.912 Monoethylglycylxylidide (MEGX) 229710.3475 222468.4633 206214.0338 223771.2991 242953.301 233410.875 286516.8301 171256.7314 526274.8378 310403.2708 277883.7279 128612.0099 180429.5145 144832.2561 142580.3073 352880.9924 360525.518 269902.4437 238938.0291 220021.7733 76929.61421 150642.923 137791.1316 148855.4373 178944.4871 194460.5346 322180.0289 232067.9832 298455.0253 391071.0805 162252.2955 104949.3834 169765.6989 195667.2224 297770.7726 279875.7131 220791.8696 324935.4129 256291.5012 117932.54 166786.2066 110510.739 Pro-Glu 40787.17295 38175.43335 29230.49583 38067.76232 37492.63813 34665.39381 38085.0525 89570.07132 33115.9745 31039.596 43147.61117 44756.05667 34795.54317 37535.23317 33707.49969 48425.35322 43444.57461 43953.62015 39943.68 33754.18616 30728.25355 40986.67261 45141.39 36108.53 67454.80905 59940.29674 41649.59 78939.72605 54670.6405 47966.69083 35193.909 47578.88333 51729.88211 39833.36429 46133.15 35406.81671 39064.03088 33334.189 29748.36679 36164.79026 47044.85072 47005.43941 Ile-Asn 43329.62347 38213.721 38398.52 36626.81188 35956.49458 40623.25556 45361.35347 59961.722 45254.82013 34389.24427 44703.99027 44797.28068 41475.84017 31800.7305 24912.83973 35013.27684 39251.06112 45861.36756 35252.41024 43133.932 23978.63546 37014.28737 47205.16434 28301.62765 45269.19232 43358.74037 42823.73143 34717.66789 43497.11174 46440.85811 25669.82745 23680.66316 32580.82333 40189.82595 31937.76369 23584.83086 39644.4529 21370.16719 48258.97648 24428.45813 38252.69891 31466.02105 Arg-Ala 504299.2828 513827.1032 511924.1172 530060.639 524992.2359 550598.1844 515680.6809 380949.252 523314.3562 498640.0634 492216.4377 461904.009 440694.8981 408008.8746 464491.0616 443691.1 532581.1894 487698.6992 426087.12 576604.9867 509771.6423 414806.6882 464365.6591 537312.9067 492508.7467 586501.9591 527262.0698 530746.8959 515269.8251 619090.7148 564468.4955 585734.901 582238.7644 630850.8867 527418.0691 612520.812 576941.2435 679177.6816 940677.6129 704595.2403 511392.9961 632744.7508 Ile-Ile 44045.02547 40601.64333 37590.9225 40728.94313 39276.36574 42864.57427 12160.80171 12539.5192 20398.378 9825.2844 15107.16 32577.57867 46896.522 29722.23438 29013.01838 31590.76235 37692.69368 8728.485813 31409.57647 18382.63781 28808.55582 37794.99519 32810.57194 21457.38527 100505.0212 129659.0907 72867.1113 69783.21658 49099.74458 56569.89084 37122.52259 79740.3281 64462.2968 64233.43518 45579.07912 53470.35476 71535.15495 30343.82622 58398.61533 44244.75324 49203.69069 49568.44282 Leu-Leu 758755.3587 812479.1058 843315.7404 835413.903 779642.721 832098.741 171398.0639 270484.5111 321716.4822 280172.6553 259951.3161 432881.8881 626150.6618 613751.9629 440247.4629 620302.2127 560068.8104 782501.2038 474360.6204 326377.2965 633391.1062 644881.4025 484856.4155 445980.8825 1624233.19 1378650.909 1149623.458 1049480.366 1032198.339 1053667.964 644900.0609 959541.6203 975135.229 740257.5446 652441.8047 854954.1618 657529.6871 533964.8525 826193.5096 965557.3494 856977.0263 933484.3292 Phenylpropionylglycine 2063.01375 2408.366049 1928.598063 1903.882857 2689.624353 1760.4702 2046.28125 2383.29 2828.944444 2244.825556 3444.981455 2552.81 1746 2957.657818 1991.057143 3142.260692 2488.32 2514.0375 2295.524 1964.042474 3074.3615 2223.758889 2324.001105 1816.065556 2243.577692 1339.89 1431.9 15287.50224 1930.03125 1811.13 1514.4375 2552.887755 14366.65942 13933.27496 15360.79895 1714.777778 1469.682143 12656.95728 2819.230667 1481.295484 1483.849182 2085.028947 Pro-Met 36526.35095 30967.44393 28475.21992 27118.45895 31158.68473 28675.57244 37094.80935 25854.81067 58659.10437 41698.90679 37155.3 16521.51786 30018.97263 19212.25529 21721.04667 46941.94044 47081.09474 37247.36841 31518.9135 36297.21288 14286.95611 20906.74667 19697.23892 21253.17181 33146.64543 30698.75194 40822.06689 32502.69643 41423.50643 50493.47918 24673.7565 13864.1535 22492.979 26537.87077 36266.66478 42999.79632 30513.89953 47929.49765 31404.01878 15388.10123 23905.79051 15384.35638 2-Methylbutyroylcarnitine 2660491.92 2313310.462 2389283.511 2299863.992 2255151.794 2171183.697 243455.6339 593654.1454 312632.7922 430542.4326 418429.9175 1036685.273 1927384.353 1703263.778 1133036.079 6750672.213 5129991.371 3708974.093 4058443.608 2404797.176 3017070.461 2417345.374 2199986.645 5413558.846 305728.878 224118.3086 270089.7406 200612.568 244487.7213 331665.322 844904.5583 305460.8046 263261.7549 3369579.804 2587089.501 3083638.292 2179401.478 2879149.545 3196941.52 3701591.268 2796785.19 4792600.755 Myristic acid 304118.418 284533.229 161467.8317 203301.0162 255761.8787 190749.7686 200519.0572 191634.855 181844.8556 285371.5823 187189.4816 192098.2633 167571.36 195125.2202 245502.4825 290714.8632 258297.9286 286279.342 206133.8063 183512.1863 231391.1769 200646.2373 177135.1154 228478.2065 175317.4409 185371.4169 195184.7862 273381.1859 187412.7789 180832.3627 225594.7624 205094.2698 174462.7629 146744.8269 192338.7271 172090.24 193104.9263 213101.5163 191007.495 210225.7216 184150.3368 153362.6969 DL-2-Phosphoglycerate 6476.086406 6228.0095 5611.42152 6155.675226 6909.441317 7523.900758 2672.031021 7182.926217 3206.480511 3017.593482 6578.391744 3221.265676 3834.58896 4183.825264 2374.148308 6127.94369 1369.262 12717.423 11311.006 2467.5928 4596.3425 5938.845572 2936.929684 10896.3696 4014.926797 8321.34016 6726.283247 3836.963149 11534.32971 8491.877172 3416.9892 3113.410722 4485.983429 7613.61082 5518.197261 5208.288462 2499.633333 5665.2136 7810.368115 9608.182676 6604.335652 7804.729565 Propazine 3741.67334 4196.579588 3122.64 1822.949333 3294.366526 4113.483853 3244.98528 2142.917917 3980.554286 2200.069282 6734.282875 1758.107157 2518.769012 7594.080545 4056.85044 14046.5962 3364.90742 4692.69 5348.874695 2231.6 8981.583333 4546.021532 2654.050598 2154.18 3231.762695 4034.514703 3857.3881 3726.577 4073.991479 3141.433929 2606.948647 7788.24 2755.614418 3648.94 3161 4177.23675 2697.645721 4535.920898 3765.125665 3010.181232 7361.769231 3831.351025 Gly-Lys 17548.41946 15600.53144 14879.29817 16288.48813 15070.24727 17058.73233 19889.135 15216.57 21166.90333 14808.28818 17311.665 15609.781 12706.81683 21312.731 14945.85873 24741.44235 18044.71125 27265.68 20893.15385 18385.53091 20827.95433 16640.66435 16175.60389 14213.68433 12639.75053 13689.22711 16635.544 19133.51647 17292.46206 16534.84096 14798.23158 16748.03419 12415.93 12894.87778 15755.52722 11580.31067 16071.06815 17544.44519 12936.50889 12852.50684 16348.84835 14506.989 Thr-Ser 133727.1848 127463.3424 128806.3724 130982.8963 122354.224 126910.9676 27902.10091 52732.65818 52804.30465 44531.63086 54974.25222 52350.85256 115247.113 110317.3012 60443.08941 126382.407 112688.3572 141610.5528 108310.8314 44643.53476 116377.4632 115996.5812 91469.00532 62915.04424 267743.2806 141573.9206 169890.9623 173122.0303 177197.3639 115471.1988 66796.3112 114721.2698 151539.5778 161244.651 70670.09587 95850.72 91619.88706 46856.35125 82118.9784 83770.7136 156408.3309 147114.8898 Met-Val 3798.332187 4993.171387 3714.361692 4644.91 4859.306182 3345.323333 2448.549183 3217.310765 1708.8646 2454.606598 4046.880449 4497.839189 4188.066079 3483.802722 2647.431111 4139.816168 2467.125 4848 2109.978 2587.2527 2635.68 4061.5704 4145.963077 3547.838889 8496.812444 9174.24 5817.437123 5154.206727 4764.744 7151.741333 3668.058333 5500.362 7694.482694 6458.976533 3916.541957 3898.445833 4534.2 2623.896364 6283.380607 6982.871515 4985.04722 5775.9394 Sinapyl alcohol 21134.9589 17413.76388 16636.91158 18979.948 14860.98529 18155.33061 8586.658105 11596.26816 11240.03144 3459.536364 14348.79988 6271.4076 11617.10941 11156.265 7330.338944 15118.34629 11114.43747 19996.56478 23436.53206 7555.596889 15455.74288 14312.83671 8462.000188 15417.941 11752.149 24370.27244 20295.58789 16463.4 30048.12 26789.68172 9761.066 12403.2055 16803.88706 15017.90588 16182.83982 16866.99194 16293.09853 15427.776 21594.36981 22513.6535 17170.55829 19418.94353 Thr-Glu 9209.43512 5980.336364 5300.338889 8201.771217 7441.416372 7699.9527 5620.228333 9398.03186 5808.478692 6326.43425 7409.506907 8452.341919 5613.670769 7227.829582 6446.333313 8424.990921 8030.678767 7098.59475 8916.251882 6717.097435 7533.944737 7190.288752 8684.603729 8355.456238 15435.13563 14277.99993 6141.33 13077.23885 11713.81002 10190.51931 6393.068333 15301.15998 12063.54042 9822.824524 9298.200208 7679.6538 10900.67294 7995.077705 9557.654716 10206.91565 9226.075521 10800.3741 Tulobuterol 279703.858 232978.9583 216379.023 205209.3465 200932.8448 201458.2511 284724.7398 265826.4056 97161.96283 279850.0457 247099.6102 133608.2 151561.369 114011.361 282512.6317 249499.5666 101657.6847 139171.474 92188.81529 95772.474 90201.44222 131233.1896 134944.6831 225568.2359 219308.6621 62785.43913 234528.6264 108270.9204 96350.92729 191362.2818 71858.26131 78963.78213 83058.71044 96867.50663 94258.75235 78950.62788 82577.15917 153551.1361 74898.83483 37973.67 205784.7404 192397.6212 Levulinic acid 28260.423 31959.43405 28108.62232 28353.12532 31727.62922 34851.87505 36805.462 42728.938 31205.44421 44781.70725 39509.08491 27826.331 26024.93579 32217.45489 24708.1 50678.1495 32786.0802 51117.77 29988.62475 34608.054 31871.45819 27105.571 26853.51571 32202.73378 24914.23077 34334.87543 35357.09571 35216.335 49984.19621 36999.70527 36504.9699 36271.27086 22173.25705 30354.093 29374.9955 27363.02715 29538.27691 31088.81889 30106.28175 31852.15992 33179.02578 21822.04737 Met-Thr 149903.4481 125480.2107 143925.2014 151031.5127 123168.3785 135638.1292 46830.36364 61167.12067 53863.59669 65305.16892 56460.10838 115173.2108 165181.4106 99713.8645 97817.18122 116285.1258 133680.8086 150892.6648 121225.8589 69698.28036 100104.1378 135432.1332 120672.1988 97562.29251 261681.9793 252099.43 178775.0067 184937.6391 210763.7456 167503.8375 113291.2015 170522.9203 205402.6488 183809.6641 108578.3458 183697.215 132806.2139 86700.8222 131762.6469 144231.3642 145543.7416 156295.0865 D-Galactarate 5222.816471 4721.044861 3228.391733 4201.743722 4327.559231 4916.647864 4384.516182 5819.801306 61437.78311 3364.545187 4450.175217 4735.97456 4454.055529 7018.860538 2929.603091 8363.72628 6090.704308 4052.562111 5840.395294 3933.16 4578.723 6863.843063 7057.738343 6025.502353 2883.659333 3513.083857 2937.738294 3517.931111 4336.988833 4253.605161 61401.66486 2647.495586 2455.822353 4851.466645 4871.302452 4630.53024 4848.975844 4172.577944 3300.477 3120.304294 6010.605308 4984.449 Deoxyadenosine 865153.2888 823271.5631 772901.4616 757122.1627 768205.4089 759374.9958 376648.1481 506556.9625 712679.3257 792690.4506 1765725.446 171138.6297 817518.9847 3139700.272 923570.7041 2548752.514 384556.5866 1822032.251 1982172.695 578880.342 3443516.042 1771495.564 463392.5751 896265.6537 201242.8748 213522.1348 290863.352 276659.1057 179982.6585 130294.2163 102759.124 118562.8836 120074.8418 320317.9903 222749.805 170011.4349 185475.7111 123227.1976 251243.4418 79546.635 238187.1069 67472.05176 Ile-Cys 636742.7639 585196.4682 595080.4986 632857.1563 594603.2626 647912.2709 838965.738 685436.7334 641051.5311 512703.528 521114.8884 564728.307 581686.3036 926950.4281 802359.8733 605035.9022 535205.9638 658059.0306 434581.6801 636423.4609 653115.1389 470617.4829 596821.2153 550647.5553 532633.4123 602019.792 523982.3506 623637.8565 717829.195 855487.072 543363.0315 539737.8649 554386.5371 504912.8044 550464.2436 479745.3858 640971.8684 709520.0404 798948.9048 581032.2973 666424.0409 503934.1337 Altretamine 8353.204444 7566.184 9395.93741 8645.214 8723.49 9998.697333 14996.11832 8823.702857 11396.50105 6328.108125 12969.13344 10069.62 10693.19829 10446.05714 12858.04137 16956.868 8424.488533 27839.84295 11754.91869 10501.37133 7006.383643 8697.184066 10751.51838 7122.598267 7211.82 8184.370742 10329.94715 8555.911798 12885.088 10597.67731 7032.696 10119.24563 8711.801227 7707.13335 7684.345333 8500.910231 8668.044959 9666.122857 9731.501312 9574.935513 11116.38205 9056.712427 Deoxyinosine 371788.7935 346951.28 340519.5164 310264.8394 316970.2823 325322.7663 255393.5406 296349.0363 250044.4177 322666.9645 296174.6307 264769.431 331266.8288 349832.4934 272087.5421 309048.8679 273555.2416 264722.5796 301769.5956 275914.593 333238.1208 328355.3049 335791.0217 303480.6607 405296.541 360072.5788 402777.7013 385882.304 354751.5784 351529.345 374031.45 378345.891 329301.641 382533.3714 367808.8943 325359.3597 336498.589 341900.7131 343807.2083 386891.8003 384658.8416 342253.6943 Nicorandil 20495.51884 18697.73824 18567.75467 18383.73613 16726.74407 17964.76041 8588.788 16804.57565 12226.94366 14805.102 10731.74387 7998.1875 8114.4 9394.150909 5669.64475 10532.05938 6941.081333 16945.438 13747.41689 10587.76615 9924.041471 7843.863462 7671.396923 7517.5875 34190.98513 28750.64121 26746.01429 22744.53415 35269.909 29182.9208 27631.5014 21046.29429 19941.25 22768.42211 29689.31947 16178.62116 25221.17102 24586.52467 21425.41226 18742.26667 26418.25626 20100.038 Val-Pro 28574.27983 23267.14718 21706.98569 24935.91756 17652.35518 17949.348 21234.78 22734.93 16444.058 28410.672 21482.98083 29285.25032 32645.75475 25646.77818 25961.43273 32785.34373 20566.854 12759.01614 18435.80488 20015.1 22503.52889 32325.87273 27274.698 21179.313 32974.81444 14567.43515 19663.57294 20608.09878 16516.1507 21387.59 20284.21778 20245.004 20249.43556 15495.83 21927.36333 17062.37037 18219.825 14890.53457 13869.29345 15419.71964 24930.28182 25241.63588 2'-Deoxyinosine 37063.3575 41043.54462 38012.69373 37869.495 42616.35148 33108.7825 17551.02707 65243.89091 37096.32845 29716.45017 73033.72417 20356.0976 37040.91992 50730.41333 39467.50033 51319.44692 44279.56657 36230.83128 80425.52764 10521.64832 56188.51172 56763.31933 27016.701 67886.58571 22248.81533 48829.64421 36606.51923 31715.50592 38511.48007 27516.08782 12418.51568 15028.64785 13962.45298 21738.99198 25869.02175 24700.6635 16518.67 19818.91637 33356.43552 18087.34917 30394.42852 14263.69139 Tyr-Ala 1104160.33 1006064.485 1039370.383 1032640.73 1074503.912 1031113.079 200999.519 343941.164 377807.3366 475893.0217 345754.164 483415.4102 1080126.878 1199302.702 615790.893 1002853.88 768669.7726 1543238.481 858718.1462 412073.084 969176.4568 1403932.257 470382.0129 642948.1134 2089447.46 2151977.098 1729919.925 1276099.135 1204789.518 999787.4881 808946.3509 1047841.542 1131364.808 991276.2764 939737.2403 975484.0048 773992.2777 672530.3336 1121803.443 1103172.201 1368189.009 919612.3249 Benzylazanium 92349.31953 88645.38331 85913.9325 84028.36867 80066.51494 84982.62956 43256.4376 51931.572 76404.0284 84896.67527 178352.5377 19271.77333 88812.64873 300335.4641 101271.4684 245446.8761 41285.60947 191008.6254 194805.22 67745.08122 357363.7161 175166.0399 54252.40359 95762.565 23150.34336 24071.57508 33736.768 30379.22754 23594.19257 16490.99212 10929.303 16162.12069 15064.6515 35343.75176 27519.05878 17998.4 22598.45714 14757.42154 29778.43294 9449.298462 28628.644 7022.768889 N-epsilon,N-epsilon,N-epsilon-Trimethyllysine 8498.046429 9159.241642 8234.166211 9368.1 8025.588013 11188.71167 8593.938104 6829.784871 6712.996897 10273.67498 8536.409554 4534.198431 5833.378556 4620.324805 4690.216248 8177.513885 5636.519312 20551.95125 6562.984198 8241.972023 6107.709448 4762.905688 5864.179968 6969.365788 9404.904804 13524.147 13990.1216 8749.549219 16776.7054 12059.87993 19101.7275 7106.546273 17601.1246 8679.763367 12193.64005 10922.2724 9811.415474 13747.04841 22763.4126 14517.02144 4300.161171 10720.07933 N-(omega)-Hydroxyarginine 143129.5774 129556.0695 127211.052 137949.7267 131714.0546 139546.9884 22889.00735 46155.01893 48386.46144 55089.00812 59908.45103 63986.78807 130497.0455 157748.1018 76235.27834 122310.0856 104779.2049 183775.7181 110502.48 50545.1027 131120.2385 174019.1174 70387.40361 75296.00031 259307.4655 248695.1001 211120.1606 160998.932 150576.2682 119956.2675 105032.9364 132759.9308 155755.7645 115765.3895 128586.8696 114998.1081 103046.1551 90149.27993 145757.8568 142124.4578 157060.7894 127211.6995 Benzoylecgonine 25141.77148 21177.80047 19794.1248 19573.902 17394.96508 22814.65004 7871.819794 15447.00209 13578.56325 13059.09935 18214.8138 8223.368659 10940.64139 15964.72135 9619.659167 31606.95771 7683.912106 21947.09717 22587.90073 20255.75052 22765.29098 15771.79777 29672.2092 35419.81 20902.45452 26721.96092 57227.3762 19228.11047 70424.0941 42677.08783 7667.365803 8880.397285 7522.983338 21648.65326 15443.51578 18058.95531 34045.51559 19974.141 30737.718 33910.34208 28259.3325 21239.61079 D-Glucuronate 11271.37667 15206.28846 14902.58525 15517.815 18402.519 17388.26182 17201.94131 10265.9875 17075.94182 12504.55492 15582.65477 16538.12364 11973.53546 13586.14231 16295.24631 10043.8125 16379.83085 13863.08777 11976.05833 16914.46333 15931.81692 12668.05238 17253.15375 18747.33417 13331.18462 16535.78754 8987.22 16135.48731 15742.68646 19172.05038 15810.52846 17100.48323 18326.46169 16066.16308 13527.80154 26983.31861 18636.93 18208.70667 17144.44333 19319.20012 14068.64308 17349.84 5-Hydroxymethylcytidine 17335.53642 12321.0425 14621.0085 12544.07182 11128.848 11619.79102 11187.09056 23554.40873 10822.73824 11428.677 13924.16455 11788.05856 9134.5157 13708.99819 9886.5 17275.33642 12531.05499 13800.67269 24475.34226 9357.727273 13584.12838 18192.67757 12218.47181 13105.88573 14197.76 13083.0916 13840.281 11590.50176 12634.72164 13246.46471 10440.45872 10908.22079 10716.77438 11085.00955 15510.65256 11374.52931 11212.02844 11601.49558 12351.83848 11026.5332 13335.08983 9985.780334 Pro-Val 48987.50533 47569.081 41549.52 43833.006 45382.6802 46621.00144 7856.791748 15330.85211 13042.82633 13067.7233 13613.32493 22574.92725 26835.921 32049.28179 22456.53094 37230.53143 31091.2268 48243.59792 29642.28313 18851.38714 32251.23357 28417.52978 27335.44907 24627.59857 100728.9253 61837.05383 60201.81231 55559.92147 53247.38041 58019.95376 32820.81382 74160.87653 52437.24425 37964.74769 38625.6036 40900.78912 35016.6888 25860.39164 37199.788 53072.38757 46669.952 54425.175 L-Valine 66599.34884 71123.53881 59008.80953 71554.34148 57321.77657 59113.593 15191.55891 26853.23432 30754.82996 21828.24309 23805.50558 63127.03679 53624.44858 57842.54194 39640.45993 71674.6453 41533.90505 74824.83556 54277.355 36550.58696 114563.5816 71957.01628 42420.64125 41920.49282 222346.9102 94139.41638 163975.1346 86897.03989 67877.64 64851.05824 50540.93506 81331.68 69163.15789 70076.13783 56472.21176 58238.91829 52315.133 38344.1 55083.31865 60751.78756 61157.63078 61549.79059 Acadesine (Drug) 80145.03878 75157.28221 69629.9305 75630.79794 76387.85129 69824.02941 66436.65325 54355.435 75916.57906 65419.84839 55463.24125 54985.13647 79187.79478 56141.50024 50132.75 81835.05583 95336.09647 72488.27415 60830.25375 65809.99072 58527.95667 57881.17437 90752.05644 86121.39494 103799.0294 71175.31111 97404.16378 96271.86913 71552.119 100706.1477 52203.73784 54575.25937 58183.29183 46447.21711 69129.8874 50381.87771 54254.9 78440.18947 64215.46606 81412.20656 74850.60938 76940.06356 Meclofenoxate 11474.49893 12044.43132 9391.634308 11024.02744 9225.680348 11661.30318 7714.56 4477.55765 9593.634 10600.55344 6710.700267 7408.190222 14292.6 25175.70233 27695.50232 10049.71365 4614.292892 5824.91 5377.963908 11907.76708 11919.37092 10349.339 9854.0924 6609.166667 26512.32658 28546.09085 9146.886882 28105.12333 13302.30606 14900.14 16005.05419 18526.62778 15040.19613 8802.507 10229.95627 10991.39218 5962.608174 6166.722214 7603.80751 14074.07004 8729.051097 6368.125798 Glycerophosphocholine 15488910.78 15648126.39 13924044.54 13943661.81 13815045.38 13725734.91 10598510.29 21043031.63 11161182.01 11305561.11 15636066.74 11200373.42 10189224.9 15187549.25 11477515.05 24525138.03 17774037.3 19053621.31 26726942.47 13774150.64 16971322.24 18949646.43 16135256.58 15361836.43 13653942.71 12327446.81 12555390.04 12358422.52 14951810.95 13617180.68 8899502.236 12266791.82 8914531.871 10610784.23 15742512.4 11936415.13 12884860.76 14596370.59 13252875.5 12504223.84 13127495.26 11914953.33 Purine 25020.59053 24469.64767 19979.21631 21472.70025 20572.77528 22176.30445 15257.01811 17878.095 19204.356 21457.30465 20366.72167 10767.0423 14869.53 15132.75553 21981.30107 30954.90888 25389.54515 26062.4927 23459.775 21641.69056 18558.01042 75793.82684 18311.34375 27416.53688 20684.58919 19748.94158 21514.45831 18001.67657 25550.06222 19225.57106 24870.18013 18803.93995 11229.75287 23708.23813 20298.89217 28660.827 27134.1301 27861.62115 30955.65752 21916.4829 27593.38375 23147.628 Pro-Thr 444357.1323 379052.2905 367953.1284 320825.2196 329240.8497 328054.5047 307544.2031 418503.7863 348017.3005 422150.697 349617.535 370593.9948 428800.6522 380941.1938 367913.4274 413003.4122 340870.7374 327830.6086 404808.3145 349415.4785 344787.1669 371538.4088 358593.1834 323549.0717 472956.3196 414625.7191 468640.0547 389659.8758 379464.2855 380253.289 337584.3765 394749.1784 368229.312 353176.674 384563.3866 348970.8704 353739.0198 342251.647 337199.4353 329751.9275 359638.3156 329297.65 3-Hydroxydodecanoic acid 57332.3156 65785.885 51018.20567 51072.0111 39348.75429 53807.775 60901.425 69041.1862 67784.607 56522.71333 71278.09617 68105.0193 51527.255 64214.1675 64177.92 59700.018 70566.77 77955.425 65935.641 92214.88571 64202.9698 61629.62556 65897.92 59125.73333 56422.87378 51108.7248 42720.06444 71942.1152 71623.38909 67187.2 64264.94 44209.452 59471.26778 52151.58 49572.52 60155.24727 67297.571 55517.80889 67836.921 69372.8478 62215.789 65774.25 1,7-Dimethyluric acid 30932.0585 27826.49258 27943.03345 28948.43937 26470.55558 27028.17125 4286.670429 14795.80037 10941.58248 12756.62242 17770.38526 6745.356545 8936.846053 19026.6495 8467.059474 44124.32017 11782.65982 29139.255 36783.05626 15712.04563 89352.56944 36923.90453 7798.099048 63066.83139 7425.794953 23739.22806 20681.872 8735.310526 22838.51368 22136.44532 8264.784579 11080.25556 6860.797048 29531.45372 42435.45616 21825.79721 15525.67529 24970.44789 51412.37894 39248.71642 42153.67722 21131.56667 Lys-Asn 314528.0533 316732.552 319138.3585 316933.0836 353829.1275 323270.2467 346778.6093 325089.81 351502.7706 330115.0341 332935.0773 366240.7848 343361.4634 327628.56 330562.3834 317534.4543 345015.82 305109.1518 311275.3604 351082.403 307543.6487 282233.9394 301774.4033 326245.0772 287764.944 337550.1709 302387.9827 299152.1801 337751.9402 311835.2629 314027.8129 313744.5465 321401.7763 350018.8842 312354.3018 280644.273 351067.42 358804.5094 335596.9292 333961.6675 307548.3094 313569.8534 Leu-Ser 92822.85416 100992.8514 88246.0752 93398.38286 90581.65875 98462.3741 17959.90101 35941.01626 38794.28508 28303.27264 25891.30125 58610.61911 59732.60033 64205.85547 46235.62271 73277.73812 64261.92333 97822.7855 58880.48978 32481.37345 57276.18 76769.76091 54897.92987 49345.4981 236648.3202 159567.6653 121894.4911 115799.1957 115575.0426 142336.9259 67403.21961 167281.1516 127859.4488 101792.839 73026.86429 103345.3796 66640.55288 65028.92372 90005.92712 104456.5491 92825.99232 119162.1284 Ile-Ser 53707.72129 49178.9566 46295.33883 37583.08565 34572.02954 47123.36405 11547.34933 31602.72053 15270.81938 12814.76099 23244.44645 284475.5012 49208.31721 40577.15567 43932.05252 43896.77278 43233.59556 24176.02381 46813.15989 28988.6742 43125.5695 47701.67733 47494.11971 44393.68085 104661.8884 113037.5436 76413.40982 80504.43933 69560.673 71359.04733 45532.21339 89907.595 78241.353 72829.22926 49474.64389 57425.23867 52371.53111 32379.27333 62246.43932 55616.2942 51329.47579 53324.04221 Lys-Leu 89963.6724 87591.19564 89867.475 93700.7557 84129.00923 84292.86825 82923.931 90980.96862 94163.64667 110402.9889 80950.85855 72138.2147 67148.59273 96777.49575 88569.881 120099.3952 122818.1476 117731.9603 108295.1567 82449.78545 85643.62846 70743.52667 77557.14875 73497.32 98377.46445 82974.98182 104477.204 91183.32222 69694.53333 98127.30909 53136.41143 92131.48533 55623.7175 63061.516 107485.6422 96094.87 89552.32511 79215.15829 100611.75 63715.05485 119135.956 85277.55233 Pentadecanoic Acid 48220.29559 47169.78133 35763.977 44026.30815 35096.57276 40393.87927 62003.448 31069.78129 52134.62714 42802.98009 34096.88615 38913.90093 46413.25517 42393.2052 45414.25877 50899.31709 78946.64332 51377.40281 41461.12081 42862.319 40866.4938 40591.26124 38133.0153 43355.88164 39000.76716 57368.18715 42075.80475 41343.83262 41942.0584 34087.66 59815.69821 45724.76077 40692.99387 42345.75277 51241.21505 39851.4802 54242.53971 47394.61 49676.12875 45679.1535 44939.12106 35330.22882 Zingerone 2756.421455 3208.060375 5013.026582 3109.855556 2456.438556 2803.188125 2459.034545 3326.094 3698.240765 24914.61486 1946.82 2984.938 28653.52733 4232.214222 2411.805375 5575.717385 3080.88 4012.568 2741.9597 3893.49515 3914.445053 3961.45386 3118.543533 3923.759813 1985.534 2623.974 46348.52641 2062.983333 2878.785381 3467.475 3065.38905 2277.928714 2065.218889 1736.768 3152.870188 3082.338 2962.011 38223.3451 2039.674545 1898.6048 2514.352333 2112.1385 DL-Vanillylmandelic acid 29943.79425 30900.83905 24830.21965 25832.7204 25375.5513 26918.56805 34740.09778 37723.50962 31533.36963 38623.27245 31106.55633 30513.85429 31025.12786 40864.88033 35339.3541 44389.99671 28248.5234 34107.07505 32679.45755 31784.48835 42640.0497 31735.00629 32474.3448 26412.36047 21923.88489 19699.578 25565.80612 23066.9019 26323.96535 19936.88295 18688.04589 23760.10732 19036.72516 18986.567 23683.96095 21058.08486 24480.83129 23714.87895 18832.2585 17720.10271 24803.36 21807.40538 Simazine 16227.54405 17713.33108 15956.9064 17375.05184 14710.64 14389.81888 12926.53975 20790.87272 19018.19594 19394.92543 20809.72978 12078.21276 17771.23758 16620.49029 13054.81203 20031.69186 13598.54107 17612.388 15694.94323 12998.512 22002.81475 15388.51251 11784.1893 15369.64574 11568.97665 8302.181938 15529.592 13801.9331 16620.52244 13057.15801 4782.085625 10910.57157 7582.791676 10595.33964 12777.54673 10536.98666 16427.7497 13379.47176 12508.01136 10635.69041 11489.7692 9895.198182 D-Biotin 377736.8302 417024.6482 370947.6842 427861.9007 368300.2211 370093.381 274695.6107 182324.6107 246292.6365 255041.4897 280211.3885 218830.3446 214181.2735 419079.7962 268348.6565 757474.1486 421873.0398 376317.3781 820977.5815 354580.2475 530451.4742 318645.1444 414926.9366 1099646.914 157126.3314 215257.7073 248043.1804 231950.088 240919.4664 257599.2113 194378.2965 225450.2667 219976.1056 530447.4356 435323.8933 392973.216 317713.1151 419337.6253 412058.777 488028.436 617039.8433 780256.6839 Glu-Pro 66838.9932 63370.81171 57817.08465 61535.74978 56145.69778 60096.03825 16992.4472 23456.402 21250.36057 11135.495 16657.38091 35348.66382 45286.12764 39481.82056 25702.93042 42944.78055 34204.32318 72298.10824 50839.734 24595.06493 39592.40231 37786.88419 33124.89231 34184.5245 158744.1271 118216.1444 91033.75512 83605.85972 95473.39333 85502.976 62130.63461 107693.0194 80399.264 76000.23444 65377.60428 86907.6585 60111.39183 41994.4955 76621.88583 80223.37006 83887.96755 77812.21556 Ser-Pro 7156.35 9821.312222 9596.0025 9012.47375 11332.42667 10153.09333 15530.75563 8356.2 17528.28 13971.546 13559.4225 14023.01611 8198.094667 11721.915 9922.652111 15225.77778 12000.22314 10779.475 9706.199412 12615.445 11984.66 8923.63 15228.97133 7326.405 7918.893333 8242.75875 9115.44 8038.5725 13304.7006 10539.7441 6147.594194 7021.52478 7660.35375 5856.2 6524.989625 7537.3208 10470.84667 9578.03 9088.425 6227.273333 10785.20444 6334.049 Val-Tyr 141173.6811 137522.2794 132282.3568 128340 146367.776 127631.9514 31799.75529 49341.92462 55011.792 57980.42931 55906.94824 70981.264 121441.1328 122913.9286 76981.80833 117286.542 125806.7154 132461.1645 96148.74808 56696.34756 117863.9147 141898.9867 82546.8905 102173.7353 281291.3562 264228.0178 208746.3324 185432.6025 198061.2977 173857.9627 126780.3483 167386.389 160678.4971 184772.1801 124317.7402 159706.0208 132863.1715 110515 128877.0348 135046.1064 129320.9035 141235.602 Nortriptyline 20210.14286 23187.97385 18962.56714 20602.92918 21877.49562 21703.45143 25671.15795 30588.963 23474.38667 15447.81167 18323.23091 19610.472 16672.166 14395.5 17792.8508 14162.85 21936.96364 24338.0202 75157.38255 27573.568 10097.85 16619.965 20120.81317 15852.62571 20661.52 17277.95333 26963.97714 19248.2935 17752.536 30427.26808 18321.53333 14325.08229 23133.4785 29846.06043 20460.45857 30561.74954 26904.38 21884.75333 21642.91667 16572.6 23536.42833 24242.2465 1-Methyladenosine 23780.91617 41198.22 23573.328 29284.97775 31738.194 26206.56095 21931.79247 26455.237 25000.54747 20946.13579 24016.73116 23910.01635 22300.688 26363.0125 28860.04526 31806.59625 35337.38042 28590.36632 26325.5925 24395.53695 22304.3292 26198.65386 29123.34442 25089.60995 31733.30788 30592.28433 59024.21405 33339.41 27693.24433 34551.117 23109.75278 31392.8855 28033.47006 69375.28454 28130.03674 24884.85217 33748.40694 28760.91895 48092.44771 26841.34795 31255.9883 28612.63767 Thiamine 88194.90918 78847.905 86527.9665 140427.2784 83088.94059 95103.05113 82672.13531 88045.33944 113597.1222 99329.64 39035.06118 73301.05369 62094.87344 70161.50056 197277.7758 64845.43059 87447.81633 134510.9412 50973.89463 59092.6525 51404.43156 57431.88524 104831.8985 101102.4755 167983.6532 65333.14526 76568.22406 141373.0128 61169.2 133382.523 71144.13188 114863.4196 80114.06665 50736.50794 70158.99019 103559.224 140141.4372 70362.80743 58732.30444 95086.29638 113161.7589 151923.2801 trans-Vaccenic acid 42051.6619 31703.37117 35282.32117 36674.34 35909.5667 37584.78875 93361.46358 32092.5631 87808.232 27373.35248 128127.265 73497.06676 75539.6076 39062.30717 194428.3791 80850.78027 74324.43633 79705.79571 75991.4693 46764.43536 52342.18 33396.9013 127705.9516 81476.41833 36791.34615 142682.8282 19931.42491 89316.68425 100331.3702 119346.2982 69722.75577 38975.88971 95985.59717 114350.9852 37139.63121 42610.44368 70653.33273 68010.89423 52496.598 95687.02242 96093.28125 93432.93579 L-Histidinol phosphate 1582.725 1814.828231 2089.296222 1462.29 2125.794 1756.261286 1495.802856 1454.25929 749.7306667 946.1106771 1526.370223 1636.972294 1109.9268 1846.34079 1521.957393 1483.816073 1557.506561 2015.247538 1341.449193 1683.467957 1120.998333 1555.089674 1060.5189 1950.99502 2220.685385 1556.990063 1646.745972 2203.558909 1723.240324 1906.367727 4344.098647 4868.132933 4703.947136 2290.6741 3064.2888 1586.701 2560.584 3093.092688 1999.067385 3573.040909 2225.164 3178.687909 5-Methoxyindoleacetate 21993.48377 25035.7928 19715.4525 21883.116 22806.4475 24293.4624 29718.42823 30060.8724 29604.98789 32878.92126 31722.8564 21967.71406 26160.05269 31603.2208 25037.0934 41668.31356 27406.44345 38422.88653 34009.14363 25936.29105 30566.6496 24573.2831 22763.21678 23645.0994 17851.55847 15635.68115 21785.62598 22607.92929 19950.92879 17705.16256 1716.75 18169.31554 14520.37511 16193.8361 17461.23419 1837.456 17117.50063 18758.20118 2566.666667 13952.39425 17746.07417 16963.95214 Diethylcarbamazine 16719.68645 18489.04698 17369.27945 16541.99807 16296.26696 14926.76738 12458.05298 13699.55722 14199.4655 14023.16857 15568.84343 17908.82322 25901.85896 30019.608 18249.04319 20808.07617 13191.46691 15062.15845 17802.74761 8736.44945 19310.98681 27165.49596 21149.79234 17431.813 20972.3743 17512.78089 26433.0108 22947.58643 24511.00322 14034.98927 12830.50458 16714.76224 19315.77156 14595.38589 11421.23174 12183.38025 10089.29387 8803.570244 10162.17603 7913.853776 17387.75667 10759.3517 N-Acetyl-D-galactosamine 45065.929 32365.4942 36216.04 34937.75443 21302.19 32988.051 31655.06288 42864.81711 64707.90931 61822.91016 40559.96327 69692.35688 62626.38732 35636.64263 45952.78956 24644.482 39133.30482 28684.79835 28525.31927 82299.12833 31027.32943 39478.88406 51459.73312 23674.62316 53200.90572 32742.05 68888.23345 34955.3728 41061.25015 73637.76621 31894.78235 34121.26863 43709.76856 49086.03475 57712.824 52392.93 37209.67763 36012.23478 26671.47789 18149.05067 36484.79859 31521.99419 Phe-Thr 373776.4214 385663.4901 417749.4374 397109.5909 357039.2431 394673.4666 93180.424 114202.693 159537.1825 132562.089 102996.5844 219369.1968 406282.3058 408654.129 254012.5376 342375.6821 316201.6776 447078.814 318410.4868 160317.6333 335755.1137 430008.4754 236629.458 237219.4413 723079.8397 700297.7969 561008.4522 495268.2004 502608.309 387531.9276 277795.266 401664.5583 465692.681 437321.885 266007.5157 416228.2285 308484.036 218199.3791 431275.4446 347602.0562 379606.468 332312.2397 N-Acetyl-L-tyrosine 70585.368 41629.26906 64042.81084 37148.689 66110.02914 39696.24078 17891.15727 34142.60335 17901.0825 15356.35438 45169.51591 18291.75206 16214.31286 32400.73842 16608.746 42126.82295 19639.347 74106.37858 72228.40428 22069.50379 65596.03303 54819.13223 15442.47485 68882.335 18546.63038 59128.07317 96679.11421 33232.53434 61310.57175 68562.56032 28930.242 29953.21906 23615.93417 56643.05263 93296.25587 80491.78434 85634.26379 101402.4865 139576.8997 82611.40026 95433.72052 52553.17574 Adenosine 114261.4861 112782.1235 100303.8371 93837.97186 91204.80648 93376.84524 126949.7405 113609.9908 88840.22593 110907.2925 110426.1869 135982.9755 162800.573 141373.6477 146924.9537 129453.2608 87814.58679 73223.45053 91740.91034 91219.09103 96418.70772 133480.1598 137332.6312 105703.9801 120682.2545 85522.01743 113084.8731 112539.6783 96623.79914 90738.9368 86361.121 88986.76543 79903.82893 101403.6606 109494.3096 108581.4766 77776.20282 60263.57436 81366.65745 50270.27097 107219.0072 92841.75641 His-Ala 56939.766 57292.02084 62271.41324 58476.94923 46571.8206 60689.728 18985.15385 21073.29382 29564.68745 20879.1306 15420.1606 33028.75656 61767.52236 64134.36943 39096.15524 49640.49697 39359.32 56926.23276 47032.13738 21410.66571 52354.5986 70716.86645 34246.63739 38022.07721 110812.8745 103213.0862 72710.52995 75047.0613 73030.42125 54728.27182 39827.69612 57523.45258 57119.175 59311.66595 41431.73769 61299.10884 45276.04125 33166.16875 59554.41011 48038.71684 49786.45773 45367.03305 Val-Gln 31249.40558 26722.55819 40826.4339 43204.576 23535.127 48699.82425 29935.815 37610.66847 34730.4903 33929.52 38846.04947 28742.50917 54172.06515 42563.88695 45015.15435 30546.14763 41431.45779 25729.05263 44545.34445 36464.79425 37406.22937 58188.39 37912.94194 47844.7452 62104.9508 54060.95256 37083.79729 45783.15294 41997.49309 35050.19157 39938.152 51396.59315 44104.6215 35357.28 33153.4203 38970.5031 27477.68667 31529.0801 38925.90031 40216.56981 33922.77538 40185.6795 Metyrapone 11593.28476 11540.33787 6144.339273 10943.51193 9248.969167 10603.37084 5705.192727 12484.293 11045.59161 11088.83839 11116.85484 9607.224293 9862.539425 12919.35832 12147.83798 12600.65705 10633.91738 38028.32606 13098.32999 10992.6474 11478.62978 10818.96434 4762.776 10171.03491 10509.14218 8122.755345 10621.20987 10863.8457 10408.28913 5959.068 6822.439333 11646.98449 12576.99844 9594.029144 10486.41964 4400.592 7229.008 10110.81684 9519.38591 11578.55299 10937.9155 6355.053333 Inosine 655624.4049 720358.7227 686706.8059 749441.0867 712290.8516 764939.2968 866364.844 956317.5674 909165.9329 860467.2162 744723.028 814316.2251 593102.3912 683998.551 749140.4673 894606.1208 953081.5317 1037180.381 890505.5734 703389.656 835605.0213 654167.7867 640469.9253 872475.9718 691056.3249 642198.484 666198.8859 583791.3466 710830.0784 696407.5843 574948.5319 619589.1442 633212.7079 437181.4512 609832.9215 492145.8884 547144.9294 594141.6779 589725.6465 527057.3557 594537.2226 633049.3184 Val-Glu 486169.0131 442355.0218 443280.7267 430820.9657 398764.5898 413325.6472 286694.1862 103933.892 450993.5229 690776.4497 187947.4871 147435.5477 513665.9226 1121379.377 382654.405 1152537.933 321926.8433 797354.117 518942.307 693302.4815 1136506.631 860574.5757 328239.8944 302232.4157 348591.2821 230946.2189 294534.5046 375204.3802 175567.2425 165894.399 276013.8063 212402.8885 259598.4821 341558.955 332209.1955 252881.2015 283989.3147 214652.6767 354964.1822 144706.8904 279294.6603 164144.0632 His-Ile 56412.34184 49053.68675 46077.97236 52186.1142 34827.23843 46920.12679 14704.44025 24169.992 20233.42088 13898.36384 13465.671 43105.65769 23921.84583 19669.12 29543.976 19082.8925 37066.07591 11059.6 22864.26462 18935.50726 21342.44 19720.65394 29678.2585 24330.49231 88879.59231 111283.0096 35039.64388 76710.62976 55745.91524 69012.03664 34773.76714 106072.9373 97122.02729 60695.03142 45517.42959 61701.9105 37861.344 22987.14535 41825.5824 64830.02 39280.64 76499.08459 Met-Cys 45974.76163 48358.90675 44326.19496 53890.47684 46929.43316 49279.7999 53668.79968 45597.72515 43126.5553 37863.85037 37322.428 33665.3191 38515.6154 40986.32589 39265.04711 52342.6358 50807.15832 52097.69022 42447.912 39052.67423 53547.9958 55743.184 52094.29333 55170.22116 71369.37489 53599.7106 78386.9985 84950.61713 71357.26294 64831.59429 91424.20567 69605.844 67430.58833 45502.3625 63837.80444 42543.36563 61240.22953 94383.70578 46057.1001 31623.86226 61421.97 73707.73394 Ile-Pro 17638.30286 16845.704 20143.606 24369.66248 19313.64001 23102.10933 14705.53372 11810.24011 19405.995 17263.49727 16110.773 13357.81066 15038.62353 13320.94952 15686.89368 12798.98304 15814.70422 27421.39459 14261.58547 16488.25467 15596.03373 11956.91255 15779.95552 21537.35383 22126.4484 23052.63643 27439.847 16737.1455 18350.121 25070.73496 34711.09433 24063.4605 19678.81314 21623.94257 23160.47376 22127.786 24776.464 19935.01876 40791.66929 29639.39948 16580.37575 22696.23771 Glu-Thr 18636.05978 19494.38868 17151.06053 20008.12539 18388.85328 17986.8295 15871.92248 15045.48821 12011.401 11600.1548 16344.07236 21652.97912 24048.28789 18347.35304 15803.92689 14835.71621 17154.48795 13480.31579 17926.99958 11686.36114 15751.77718 17655.69821 22497.73186 17110.13333 27251.04374 28562.65829 21736.88089 23249.50816 24776.29137 21062.7505 13133.4013 23537.11579 25951.1661 22014.66882 13653.12072 17061.47916 16632.39816 12054.83239 13746.029 15344.88404 16918.28921 14248.05889 Pro-Arg 23413.3548 18432.35321 17444.01344 23236.09007 18860.50611 17697.21839 13257.23668 20159.33226 14186.92408 15470.90702 18301.479 19431.06332 17762.81084 17778.00016 16527.88005 16038.28363 18403.58211 20610.5737 18455.3873 18302.59142 16735.99784 16662.85342 22364.00278 17859.04867 27567.94553 23429.33285 21249.00221 22266.991 24320.20128 25907.10205 21253.27916 22485.10644 26495.334 23091.3891 22151.40667 19741.51953 22097.01458 19094.31172 19498.91545 22036.19747 23005.06721 23490.77625 cis-9-Palmitoleic acid 59493.55138 52825.09663 51121.20065 51994.24933 44512.48829 46731.59196 24195.70642 47684.01231 28225.72388 21288.479 30681.10733 72805.14191 39308.024 50039.83097 54340.38 40089.83244 73301.44291 57400.51119 40850.8065 36179.84851 46079.45249 46428.37094 68903.12837 65198.22359 68142.34592 88454.37096 41805.15809 37203.99833 47218.56876 82347.9948 60201.08975 53209.18038 75902.87694 66774.61045 66689.73981 58591.58553 47576.74466 73445.724 68271.27295 136471.3809 103642.1042 120570.2344 Suberylglycine 34357.82108 31893.68829 31040.42556 33097.94829 34699.61486 35685.2498 29899.4994 23434.05371 32055.91505 31490.5926 34168.82019 27643.55205 26394.75947 23181.53968 32293.8046 26838.82784 41650.16283 29931.51389 28108.887 35823.4 31862.17056 26144.80948 30079.23 32520.78 31681.37628 35654.907 30690.49529 36429.01867 30765.20265 38497.594 40595.09436 36944.05943 35227.32126 41509.95074 32688.6235 36332.70045 33973.1931 43148.7113 35444.11263 39755.74614 32407.03184 52200.72115 3-Methylhistamine 58095.01232 60626.442 64415.66713 62238.71883 66509.63456 62751.74561 64705.46624 64993.143 59570.16646 64908.23652 64518.27335 73564.97965 64791.92691 56373.89209 57944.25 53551.30512 65295.552 55515.2211 61576.17041 65423.9855 54431.53004 63834.642 66312.68154 60001.34673 60599.20061 57455.58148 55069.64966 64249.83724 61679.10808 65383.42088 59588.06024 63109.947 64727.23488 64424.08246 53458.58483 60335.31636 65770.1968 61007.54573 63667.93119 65066.80692 59521.58496 59876.201 Pro-Asn 25939.75 30937.41 27412.39964 30474.36 30914.0295 22547.96509 9279.287778 12022.46889 15844.91355 9785.909 10234.55533 8298.2425 10735.40769 17995.02667 7156.8 32651.11857 22171.59 35489.96 28369.24275 14430.3791 26729.355 22749.0902 14012.2164 18254.4514 12759.80444 42490.02857 33017.32573 21080.8926 20602.87215 30067.383 11072.39684 14993.83489 18103.05111 34294.58464 32705.40209 25519.184 27224.17778 32876.428 39725.624 41806.28571 27998.59 25750.686 Dihydro-4,4-dimethyl-2,3-furandione 41910.19746 37684.40052 28616.949 32678.66672 25006.45232 26457.00885 30249.05424 43676.04545 28347.55477 40393.33886 37169.60746 35550.461 39041.86496 35472.41666 30470.90136 42933.37125 30543.12031 27130.25322 41996.85388 31763.45381 30808.38904 34895.63663 29458.69006 26829.86586 45081.04825 35536.81943 44601.71276 34250.53693 33833.33564 32574.66017 33151.86004 46583.96215 33822.30815 30045.72889 35807.09638 40098.42159 21894.68531 33204.24254 35869.79228 35401.67516 32268.19087 28111.40045 Ile-Thr 977805.9463 1218555.368 1178126.11 1176638.621 755424.4843 1194596.225 208832.3156 412015.6366 477183.6696 304191.136 266050.2688 626650.992 994410.4769 1282511.591 609802.8326 1072040.453 577349.988 1574034.756 979049.4021 438288.0035 1511301.941 1307554.678 538756.959 693671.7043 2160061.607 1883443.796 1788006.98 1061031.247 1517807.178 1197716.989 872108.0466 1279782.276 1314443.179 1054395.191 803518.2399 826170.9076 1034216.123 762999.0878 1104571.503 964530.0598 792707.5205 973134.8192 Val-Arg 82835.2896 75046.23333 67246.58713 75153.29875 68799.30218 68708.48515 37247.26202 52565.61173 41401.24993 37811.66039 50706.428 58276.22337 77627.00581 77081.19519 50358.60304 75592.48979 74516.6565 39597.34878 83077.74222 51702.97215 80713.59199 86377.79409 78703.87776 69695.8535 142448.7335 141512.3508 98244.40904 100035.8928 96146.85964 79269.48243 70861.07022 110279.1237 86399.03963 115909.6282 89784.10015 83415.26078 90339.02896 58794.37116 94158.8765 104703.8549 93990.65592 106037.0127 Arg-Val 92717.18669 77242.37959 72692.30679 112971.9362 66702.72641 91208.75885 85753.46397 156298.3668 65990.92955 118450.2049 119314.175 89176.42785 82297.54123 74335.21197 82916.73727 114155.3795 85719.98332 30721.395 92096.515 33220.71429 53122.68128 79903.29399 82372.14 91870.17623 149936.7319 151919.1608 113431.8766 91574.193 117053.3162 90463.24467 124185.8404 135012.5618 88808.92364 106778.4137 118670.2575 66995.77479 52710.09365 89772.09565 110176.7904 132369.9303 99655.31202 136046.0615 Palmitic acid 46868947.36 48557943.14 52375312.24 47752697.47 46940776.7 44219915.02 50827214.2 42832816.54 57174682.59 42981660.26 48770222.11 60762111.55 42224949.99 61210397.87 51117222.82 53943932.35 72994679.4 71800920.35 52069021.51 62447527.58 46250402.87 41138058.68 65255559.7 60782725.37 42968439.85 64229177.77 47663525.52 46638389.23 52868904.71 57128427.61 69826081.24 47439846.69 48115129.5 48015902.19 59582890.82 56709509.25 66151303.47 75598774.41 54748083.27 70688233.1 61848581.53 53731459.17 1,2,3-Benzenetriol 13774.83783 17030.84224 15322.09433 18487.45 18387.92663 21763.86019 13307.91652 11677.92315 10801.16033 11405.90621 11132.927 10284.45833 12987.12683 9562.424 8172.06 14339.39453 18743.27976 21873.70735 9214.795333 8947.516071 8387.5255 9352.098067 18466.77017 13500.2915 29471.1916 44046.14033 53443.49826 26814.81923 47293.2948 37625.12629 14746.88147 10678.04238 21502.9485 19361.71267 30064.48831 30083.63143 40255.05025 31229.71005 36704.0785 9701.925 13684.55693 15206.80082 Sulfacetamide 6138.37875 5920.4 5869.055182 6696.039 6780.972375 7597.157778 6691.997887 5344.092 1906.47 5477.757313 6988.701824 6600.045 6292.610421 4672.302316 5760.564118 7363.386 10925.59 7564.514192 8673.21 5203.825 7758.42 7693.038 8551.015412 16277.69117 4119.161667 4219.339091 7764.699445 4703.531538 4996.8303 7196.236727 4114.045167 4220.24625 5913.629608 5268.292 6949.572 5853.932308 7727.584615 6695.4141 7389.796143 5237.259818 7490.357778 7038.0362 5-Methylcytidine 14139.02143 14539.16667 11258.13129 12826.386 13582.37381 10602.665 8173.44 7134.274286 9744.315 9186.693333 11674.15909 5593.896 8465.549927 12304.08667 9832.937143 26778.22488 18682.13167 11696.74286 16853.95967 10438.8665 15386.64 11868.74 11808.352 17120.94686 9264.38268 9286.376953 10547.80927 12563.44001 8124.438 9053.32375 8662.627533 8479.035 7364.566528 20427.092 15716.393 15116.2663 13186.33714 16653.98575 14900.84625 14475.34671 22485.70431 19197.13857 Metaproterenol 11286.82692 10078.59525 10396.61694 11379.43059 11910.11929 8755.770692 6543.061829 11742.65011 6604.857605 6049.864739 7524.289871 11248.5 12050.46857 7312.57642 7927.688571 8282.438368 8992.05 7250.691357 11261.46188 6702.349892 8018.188831 12586.81658 10845.9613 8803.770256 25029.2 19222.61325 15018.81 17179.2225 15732.108 19758.09553 12820.21999 22483.6924 19117.48071 14088.04013 11066.9625 12121.33867 13321.899 10214.32774 12947.66038 19440.14696 12418.29333 15332.19 His-Gly 111581.9202 108384.4507 108190.5422 108983.645 93044.532 108114.2833 105868.7476 112839.2809 109182.6126 122248.6425 95003.31295 76417.57895 90473.64606 110906.0382 82101.6885 151985.5502 104842.6922 141975.0241 126866.1422 117879.3926 107825.6639 112462.0256 101565.1026 123558.1453 96775.46471 91019.8954 113745.1719 113745.6237 106108.0821 98721.36833 139504.2918 101939.1299 84245.16971 80548.27376 117470.3676 109222.313 88775.49056 116511.4685 117607.0017 95867.0015 95057.84222 102481.3373 Kinetin 251019.7484 253262.4005 247042.7152 226052.4295 222434.9019 244470.24 116812.6407 127171.0568 125168.3484 154531.0941 136893.5389 98594.52789 162570.7307 209054.3119 162424.0056 169974.2267 149890.5916 148403.0059 155620.482 150350.5883 171519.2241 154932.1834 208187.5249 167148.1298 324853.0925 287124.3737 375066.407 310977.5302 283279.8943 298115.2506 288302.7619 329011.4108 253085.002 276742.2742 280953.3963 249726.0636 259704.1389 264081.3463 237938.564 302750.4926 336316.1163 286627.447 Ribothymidine 9063.584167 8152.172286 6997.96 8402.166625 7626.005714 7251.294286 5532.895 8549.556857 4315.036 4845.593994 8901.433803 8627.322113 7030.917236 8138.112932 5929.839591 9127.934316 9018.075963 9099.832857 11269.64149 5231.735385 8112.980125 9086.93 10086.1009 7468.734857 11864.38731 11907.008 9656.075 9037.493464 12284.76 16552.37692 6593.685 9489.865906 11824.60242 10531.86 7906.2725 9354.154221 12260.16428 7696.392988 9333.446167 11702.9187 9873.496286 8852.34 Thr-Arg 21196.30471 20960.76389 21029.50882 20516.83928 24784.968 36752.7526 26072.51882 27068.17633 28024.35636 14421.19038 20978.10453 22050.882 23492.67255 26788.57143 29902.81288 7957.930562 17890.10697 27459.1857 19670.03464 28345.78133 20824.13235 19277.5454 23352.2979 18591.99714 28628.82 26281.55441 26845.53959 24250.95318 21997.29544 27523.77512 38967.145 25530.19041 23891.0541 20388.57362 44621.61906 20378.90275 21518.70923 19773.67376 21737.47406 20254.98121 21369.22368 24167.56912 gamma-L-Glutamyl-L-glutamic acid 36731.07687 38882.0508 29158.1784 35886.45867 33733.61611 32490.02513 46546.19725 62262.30664 49820.29238 56450.29663 50591.91981 36352.48525 41477.34442 80640.18357 43012.61415 92682.8608 45755.13781 54557.39695 58461.13108 29173.65205 63287.80505 48611.41692 40845.23958 44459.58209 45673.14672 35676.41495 46058.67875 44358.94031 45974.43119 33174.43905 29331.70585 41418.73956 32411.664 28992.65169 42998.2884 28518.27667 35773.3482 32841.99472 35571.753 23940.38413 34134.55416 32232.14379 Trigonelline 396943.4641 341771.7875 302114.5522 303753.1559 283370.9186 283549.7083 300491.8179 338068.9689 325165.4033 411762.0638 322777.2841 333638.56 369285.4571 366843.2622 298560.5694 410110.5337 329735.0594 296376.7048 312567.8428 292970.7267 315644.2575 388759.9956 353881.151 281393.1133 389844.3828 279228.7763 348353.0546 317421.6642 266247.8609 293719.2998 264488.6481 302543.8718 294899.3245 257238.5953 305065.1313 254850.1178 267333.99 263257.7677 224020.4883 233294.2765 321684.6145 280705.581 Saccharopine 15025.03625 10184.07556 13511.73574 12977.54473 10335.96474 9259.642176 12926.15942 19206.99667 9483.609611 11700.0911 11215.9275 11394.62176 11988.90597 14525.74252 10957.46193 16361.74679 16587.59576 17646.109 15810.26517 15117.99083 9238.235882 12244.76512 7978.26375 9601.511111 1465.308 9410.883533 13521.62706 15363.47654 13492.95783 20168.95754 12364.46804 14612.56263 11333.63164 13411.944 15281.06984 14030.77799 11348.12087 22365.47794 15396.01958 14538.0672 13049.75706 11417.76 Amitriptyline 142694.5759 113359.1779 132085.473 109220.7315 99178.09886 108447.7257 119479.0034 232679.5169 182800.3935 149202.5333 242808.4648 184303.1597 199101.4757 158596.7982 178191.0935 196264.192 181203.231 271069.8379 213647.3925 169746.5473 344698.9712 291153.7241 198888.245 293590.7246 56904.541 94227.417 109640.0257 56433.61323 175867.826 184681.6927 68472.5613 68629.03936 77787.76938 75103.70114 126703.8942 92540.63748 93758.49848 91457.46231 121645.6775 133878.4682 77342.94637 99633.27413 Carbamazepine 9108.825 8768.685 8162.366667 9283.803 7388.7475 7087.93 4858.438318 4162.1525 5075.549917 3679.641636 5238.914444 5525.52 11909.00283 10259.75455 5159.877692 7056.665714 7974.529882 13158.08193 8271.7206 4879.062342 11692.13833 11978.3378 6540.588 7626.323636 8535.505455 13994.46033 9231.501818 9265.594909 12107.8457 6830.847 5292.621914 6006.0577 10202.22587 7435.803462 5651.233412 7366.34225 7189.454706 4638.530467 8137.9568 5547.23 6142.234737 4862.816 6-Hydroxynicotinic acid 22356.75 19277.074 23721.36948 19937.268 18856.02667 21894.25556 2836.008 12471.62222 15650.5046 4796.7264 9262.728 5579.254545 4044.677 12408.08014 3684 11816.25545 16736.6725 298516.107 20931.112 15156.162 19726.65588 4021.0848 5012.968889 13073.578 4990.554 15992.68495 10515.13037 3921.9586 7879.215 4685.913167 161761.45 13017.149 10443.60077 19654.68644 11325.29061 4199.56 45777.16286 9121.14 157373.553 94641.72 10215.02769 11856.803 5-Methyl-5,6-Dihydrouracil 5822.0425 4739.45625 6644.288583 5977.799 4820.560875 4365.725 7415.820833 8659.178091 5518.512 3901.872 5301.27 5791.096909 4871.348727 7681.494333 5112.948 3440.688333 5125.918333 8341.611882 5739.911778 4872.319667 6600.6875 4895.60525 4996.182 5704.690091 11160.76333 4586.945455 9702.65 7109.350909 6314.847417 8476.915 3375.423 7163.1686 6597.112333 2901.173333 6283.116667 3889.156667 6995.650909 7964.697 7131.139014 3791.794 7546.941818 4900.01325 Ile-Phe 126500.946 125133.19 124217.4925 125734.7589 110572.44 100900.7733 57690.50049 49456.73571 67034.22 61952.50702 40555.135 87318.91 138921.5607 53708.94286 96889.16875 71878.90286 100758.2767 37352.72357 96518.612 52298.98246 56505.05 103092.2875 98123.8505 65663.055 260572.3556 328297.17 217709.2263 230724.3926 160707.2567 176099.8211 99716.92263 220845.1512 218165.9509 156389.607 109928.646 161251.804 125951.1511 79798.3275 138056.3201 124673.2379 129996.4689 131987.0173 Phe-Ile 134674.6658 149285.087 117987.1434 122337.312 133411.5213 116027.778 52021.48961 63918.47443 76050.40712 64861.672 71017.31971 83965.056 104414.2506 101714.305 89884.076 103692.2396 133813.3331 121252.8813 98469.13415 71547.54855 72236.378 102022.882 89836.048 91944.0528 262126.2 254589.0667 193157.3964 159599.3 178449.68 185496.2372 105836.872 164921.2838 184829.9704 139185.7647 99233.46239 154766.976 121831.116 116473.4604 147609.352 128388.15 125779.728 141135.4236 1-methylguanosine 48705.276 57006.81792 52230.9792 50398.11947 53649.03853 51813.17858 45984.93056 59667.12 42620.94983 75704.06504 50504.36639 60558.4914 44743.6408 43654.18725 38120.71239 66029.13323 79456.69317 52179.68167 59596.99072 54461.88748 40633.85978 44413.68317 47248.41772 80565.94711 70486.54094 64399.24439 71158.71447 65644.71995 59129.04033 75646.47388 48665.925 49559.3023 61979.80563 58691.08547 61040.10936 56368.69389 81825.68167 65286.75417 72225.49138 47914.77818 64197.01464 53729.28439 3-Methylindole 9533.7025 4812.744 7922.967 10111.40833 6776.092167 7716.72 6830.331802 5975.066309 4492.222961 8052.52061 6048.218307 6949.686572 8590.520072 5803.193795 6526.541504 2739.629 7119.487106 4513.2696 7627.57106 5514.478986 4903.592542 7201.049469 4402.918571 4452.86261 19264.83286 11857.05857 19453.59557 15143.07333 14009.51429 14095.9575 19386.24 14721.90563 9426.09 16827.13714 14892.08 12048.55 13636.98 9423.989382 13856.073 22410.69 17133.30857 16941.09986 3'-O-methyladenosine 15162.10535 14326.69915 14618.41864 13953.92302 14122.09761 14118.31448 1595.433 45174.91195 12444.59403 25527.63932 25902.00452 6502.532095 32777.3454 17333.59435 24143.49706 14144.66195 9567.77148 17474.07326 56778.58186 14109.58805 18019.1682 47108.17317 40177.50046 23224.15427 53590.32881 13870.77507 15073.79688 15658.30785 12571.0151 10788.92955 11987.89687 11793.13269 37594.54135 11201.88589 8533.040944 9328.508429 8377.8924 7075.566214 17179.29195 13213.7282 43763.8826 29236.07064 Ala-Gln 26432.09797 16387.4525 29290.5583 18968.17948 29512.67781 30700.56523 32345.42933 74731.55273 84551.19888 29698.59029 23353.97191 38219.25767 26112.15671 26051.49488 28204.608 25453.25464 18760.448 30665.89613 75216.27247 31009.7592 16652.28094 25529.45125 78156.23915 16973.70092 29914.89126 60172.39984 58771.63255 28669.61168 27735.15456 29528.55874 28193.43038 31233.52791 31913.73656 28800.64745 78670.2818 55294.84382 28421.73863 19510.54147 26058.63488 18574.047 19208.61605 15075.43 Ethylmalonic acid 23027.492 27380.88 17519.186 20737.008 22902.528 22260.951 45899.44 65332.38667 38253.825 37177.14 53753.2515 21480.01216 17504.222 19959.288 20706.63223 56693.00533 22839.8774 40093.46667 36815.625 50245.03333 18816.024 18119.598 25419.46667 17043.5 19785.15 26742.6318 43141.488 27925.296 50201.25 28260.405 13506.402 15776.208 26692.45 15535.5 19813.626 21655.832 33185.25 28314.0506 21780.39455 10591.27251 22031.65667 12194.10776 Glutaric acid 20679.68261 17742.81432 17444.281 17472.49721 16489.07526 17019.6144 12697.08026 12460.86502 12117.59339 13806.4743 13690.46952 13862.48592 13506.30027 18743.88037 14110.16362 31562.87289 20255.46587 25508.86312 22643.31821 12061.90848 22387.94778 13652.64547 14344.52739 21451.94032 15317.96057 13700.16617 19425.26623 12787.7731 15109.16815 11827.88598 10604.05977 13367.58911 13503.31895 36101.52715 19848.7716 20078.39737 18309.15947 15199.74225 24466.68737 18102.37295 25704.49011 22366.23285 Thr-Val 94760.796 96607.93536 84840.5415 89266.151 88311.8495 85835.93471 111562.2008 107193.6043 88777.3888 95679.56421 96891.309 110340.9732 104684.4391 90523.67096 101144.1497 70255.38003 85189.21778 58002.12 80492.12734 84842.69829 79299.44967 93982.51709 104117.836 93978.97177 80749.22327 80917.45118 72134.60485 91131.18733 90357.675 83263.88943 2804.88 89369.60765 80130.49092 83189.32279 68939.25614 76068.94075 90238.17954 76281.55438 63034.85239 70119.56772 88807.44535 67147.80856 Niflumic Acid 11025.64523 10539.53455 10279.9935 11232.64 10036.215 10042.2 3587.895143 6139.88 7886.415 6141.489944 5780.28 4443.032 9458.964286 9529.851257 5035.414355 13080.03945 10196.59385 10033.20069 7409.92 4146.552 14597.74286 15193.6809 7116.831429 15456.01107 4055.278317 11546.30286 19621.8541 6076.873 7386.3052 8861.142857 3848.59 3621.856 3877.957909 15963.6675 18085.64671 13993.67069 9337.592308 15579.732 21996.10044 15698.828 15811.3303 11236.489 Ethyl glucuronide 143962.6399 189218.9054 164934.5628 113967.7689 171160.6203 114454.1526 183875.847 265997.386 117409.8966 152793.7471 132756.2288 237886.8269 180593.5767 167763.3765 182268.2666 125563.0737 116992.113 103868.4732 192782.738 107160.5112 177942.8817 242551.4348 234655.7715 121792.6008 171749.4408 160927.5509 138406.2711 165155.1052 112148.7888 108314.3933 118330.2668 181890.5295 105749.402 167790.8011 121083.2632 122342.4006 117935.7882 161851.899 112443.3535 109965.778 123918.9412 228095.3621 2'-O-methylinosine 5591.881214 5024.750631 5247.106953 3974.483333 3839.981167 3708.74 2834.276026 3318.392143 3643.915122 4188.929485 4265.014662 3035.030606 4482.751665 4574.848372 4059.968439 5055.92693 6026.91224 6064.922 4882.699527 3196.883901 3006.008571 3838.483928 1804.314556 5514.114226 4342.923983 4203.742963 4082.708989 4698.693888 2982.719643 4152.169761 3584.857039 3291.832538 4285.384472 4536.731 5760.488586 5793.110571 6128.206316 5020.104 5029.629091 6537.967857 6098.089885 6071.024872 Tyr-Thr 183093.2917 147302.9891 174580.3444 190119.0925 138397.3596 164219.927 41547.54117 63335.56582 74227.38476 88401.90174 61967.34053 77682.18835 178979.1648 183983.4627 116307.9423 132086.6222 119228.1057 258881.436 130724.0644 66959.74722 160276.6505 168975.309 93958.19722 111238.5242 279457.4589 263514.1856 267081.012 190029.5367 211372.9655 151774.9746 109739.9018 159789.0501 203933.3979 134703.8394 116689.4464 139744.1419 135125.0778 105503.487 171515.3047 137570.44 167426.005 154363.6206 AG-17 160568.6495 141976.1364 156284.5023 146514.9435 147047.1589 166493.4481 20332.68 63327.90602 67120.58489 53270.21697 55439.18701 90394.07257 107051.8112 134769.358 92504.34927 115890.8135 117072.7033 159338.7408 112161.3036 84072.39767 113222.6856 126503.0399 112463.8928 106660.2404 354234.8365 277760.8955 184732.916 184124.2525 213689.3476 195498.5725 115080.4858 207906.3331 194479.6354 149997.0197 140803.1536 184313.0318 144546.9259 98351.56321 139006.6242 152442.855 167075.2235 157604.1002 N-Acetyl-D-Glucosamine 6-Phosphate 21659.0656 24046.2568 22976.1168 23858.80874 23809.09355 24592.49325 23550.9845 19974.59052 27742.83863 23418.7008 25117.481 21871.59086 25341.849 32230.88467 22842.75475 38526.83455 27769.75522 37979.36665 31687.1313 26297.2119 33202.63158 28200.51926 34766.901 27925.30962 22145.29225 21541.69539 28754.9933 26115.5955 24395.90572 26626.1175 20342.58211 23515.892 21939.65195 25861.29829 30408.82455 23720.65965 28836.32978 24163.9008 33656.7651 26211.1695 30391.6575 26824.85621 Guanosine 108211.927 114788.2169 92262.30541 99073.51782 93607.65555 105805.5082 255864.7531 207028.9171 126605.1115 172505.336 342358.6609 99868.62409 110618.9137 115448.454 113271.2429 189321.4758 70032.88321 71435.34922 91269.891 86456.22244 83657.67429 82628.65357 73770.816 81246.543 132331.5598 82542.29088 115705.6745 124794.9743 98714.28181 102972.1247 64618.4848 122485.9428 128961.4545 53080.26167 99371.196 54632.69018 45680.31286 57446.54627 43711.83627 58678.13894 97020.2945 77728.85682 Stearamide 76856.42363 67380.36626 70257.77158 65152.22491 67486.93778 59779.22806 87468.19832 49035.32944 81560.75987 34096.35215 116021.9729 73478.16332 187465.8136 63243.46474 167356.318 103943.7766 79605.61 147220.991 111424.8588 50579.76932 56325.86665 48783.71559 134788.0093 68621.30804 69106.32059 148259.0747 37834.87414 77902.99453 91515.968 136984.5136 55331.9046 57966.47013 97789.76206 123495.6151 49131.25676 57042.99647 77015.77195 82719.7917 58855.49445 100194.7057 79142.41359 94686.42675 His-Glu 8235.64 10687.19029 10919.00746 6383.88 10526.185 9841.961053 7401.9 8528.737765 27019.67784 8841.596167 6766.876529 9569.412 9086.224737 8749.7872 7148.681429 19807.85059 8305.32 7527.406333 14244.1543 12254.74134 9222.326176 9115.218 10566.155 8599.214156 13009.37526 9433.359333 14877.387 9457.83 9914.562273 9345.57 8667.144714 8068.894667 10620.15 10229.172 13562.10606 12243.699 9648.189478 8783.400054 10892.26938 7257.150429 13575.45389 9366.0126 Promethazine 16686.59684 14764.72725 15524.91 14462.03 14518.692 14320.81241 18154.22684 11237.312 17072.91261 22905.58617 14398.61832 5742.336353 9290.54985 6780.327706 6308.190483 21381.19675 16418.56688 9839.161818 22931.09 16879.65529 10071.79213 4452.107625 7609.749462 7097.2848 22167.06143 28596.96136 27313.12835 23576.84667 23611.4396 13704.46114 16920.3125 7498.25 12459.55638 19993.656 12594.31689 25214.56941 11568.86838 19539.50283 25905.3125 9886.143333 9738.4575 10260.36725 Pro-Gln 17577.73465 11588.36018 13132.79428 18387.8817 18472.24243 12884.99041 11407.55737 15936.65705 13504.21758 25423.06548 17471.06288 10917.912 19424.69141 12037.38 17365.00836 30079.53581 25604.9064 10455.84577 28178.32759 7783.070385 22888.54985 11240.502 13345.61765 14907.89929 27603.04988 38115.32294 26847.6181 20080.21333 23254.7 18715.80895 17902.24456 14288.3025 17116.97842 22787.87614 16198.20548 17566.22517 26169.50264 16024.6695 16980.73883 20106.2835 22714.56677 15718.38476 Clofibrate 13715.55316 12156.14714 11944.7624 13127.806 13369.57333 13365.05014 16429.71495 21240.89048 9578.6296 9056.2186 11798.26389 15729.76232 15653.28875 10817.70508 11050.27337 9428.893294 8597.493469 8337.634765 9260.396606 18155.59836 9714.01515 13786.43037 18562.38743 10810.22629 18747.1499 17999.31723 11439.70632 17181.51855 19366.26171 18074.35911 13370.15617 16196.964 16298.68716 17642.94586 14385.94976 15350.666 13863.61633 15384.58964 9943.860885 10476.02286 14493.501 14774.94525 His-Met 10195.99367 9481.614154 9629.634462 9990.429263 9959.445385 10359.4497 9879.426556 9004.661917 10050.51754 9734.753145 10300.6285 8286.488 8429.182263 9594.533667 7039.816826 8345.477761 9161.0586 9222.766056 6317.90525 7859.499316 8652.903182 4755.97625 11726.12168 8246.866667 11439.97683 12546.76648 13276.76903 12583.99096 16816.55964 14316.12224 13133.11006 10745.78831 13778.886 15593.63497 10124.2569 14016.47262 13366.373 13795.28724 12569.61263 10149.21669 10831.44704 12439.05462 Zolmitriptan 25385.08217 22809.16216 21605.65325 16814.649 21434.92975 16625.56081 23102.23333 23908.05379 26326.4544 20843.48842 18595.1825 19389.24324 19554.97263 19079.92729 19269.60611 23978.49317 17063.937 32848.97774 26583.93283 20914.27613 25660.24616 21550.83345 15002.74833 16516.177 33817.9498 16546.774 25382.45811 22668.0873 20576.64 22176 20178.22004 19727.43129 17061.48889 23544.416 24330.06118 14857.27619 16021.27011 18877.99586 19912.757 12530.57271 22297.69535 19033.26753 Ile-Arg 153185.5066 145268.771 129450.258 137456.9721 122545.1862 122180.8818 53205.88937 85843.99943 69933.99341 57066.89526 72421.35105 91257.08495 124268.0554 119795.4287 94240.7113 113295.726 123856.6599 74025.65959 125880.8577 70820.27312 131642.659 127648.844 122851.9119 117143.5914 277957.35 303562.8408 191945.7992 208417.335 186547.4635 187312.0378 140621.2646 223169.3633 200875.2554 200399.0548 155122.4453 162406.6633 163800.5172 106877.6524 178750.9698 193667.0664 155506.4224 188419.504 Arg-Ile 74987.326 82792.62022 70418.23661 75089.12733 84487.38435 64073.65178 30861.63221 27391.81894 52169.15407 33414.58028 34780.96324 81097.44582 38471.66889 36256.47807 36855.92778 32112.53276 53099.7285 69872.45404 102218.7873 78773.63229 44977.81206 27404.52619 44923.20353 47925.72129 130816.0643 62822.27094 139061.0727 70613.46167 81046.3812 106107.12 131961.5092 110393.0442 101532.3167 94662.92579 149310.9347 99365.19189 143446.9498 85641.7725 141438.836 126598.4982 87693.33456 111201.5881 Heptadecanoic acid 25720.70283 37596.0982 16546.57 26912.44564 24342.28226 24683.14195 25099.86041 16226.3624 29801.674 21798.04356 28447.63114 21934.30154 15242.0072 26376.26119 25125.68694 39925.15447 54715.05325 30593.19727 18353.76065 27726.40125 21362.74412 16005.06312 29758.54022 30631.42571 15084.04563 23568.81471 15133.81675 29504.90642 29362.72646 23475.78589 26357.18824 20816.57206 28669.8254 33523.27059 21019.203 26675.49653 29239.63368 33804.7 20577.16519 25797.39576 25825.73176 32228.2723 Acyclovir 37024.76528 30351.119 24786.67021 31948.08424 32174.67633 28617.77154 31453.14335 34943.62792 26299.04781 29671.90508 30099.75501 36276.91559 43945.3791 36178.34273 36782.28339 38472.55014 30345.93594 15275.32444 30246.96802 30693.06162 25054.19292 37986.93715 37059.44744 31000.47854 47136.74751 31279.17387 33896.29272 38311.48827 34825.81497 35644.86038 28247.62026 29611.91644 28264.54667 25221.65094 36464.00454 31735.64423 28362.64637 22919.37435 22587.5603 19282.76815 39094.495 30077.7687 L-leucyl-L-proline 63627.84905 57473.51732 47833.30722 63139.51343 58140.02892 61048.28768 80932.38905 66881.24019 69379.19738 152529.3421 110564.5495 57927.18275 65082.05 54534.46087 62746.2968 47244.9796 59307.99632 62845.02383 62183.35916 66710.88792 69120.0888 66305.23626 70136.415 138275.4788 23151.71526 37164.04183 65636.24971 44548.25236 51179.55951 62774.48842 83714.91981 53346.86295 63543.64065 64246.49984 97023.09711 70170.76517 63193.30704 74570.84357 51485.79122 48110.7 72413.60355 52620.17757 N1-Acetylspermine 25558.90925 21609.66036 18237.64717 19749.496 21167.81231 19938.41383 11318.9595 16888.30897 10606.39756 12327.44811 10616.34341 15204.54454 18374.39967 19029.5105 13908.76598 17777.04605 18121.73259 12323.86329 17736.19305 12363.1413 19026.00889 19017.52114 20963.5635 18397.85719 41346.18674 47416.0129 27591.53781 31124.58495 26577.03618 28102.88298 19943.51563 34922.85582 29439.84478 30258.96424 19142.22805 25110 21860.72938 14944.25948 29337.28247 26166.15786 23480.38381 25444.44963 Deoxyguanosine 55092.06 41708.10506 37670.2844 30717.06 30684.71 30365.03594 21481.44205 79851.14176 38881.14552 42159.02167 99595.87865 26403.63028 49328.02967 63300.52486 37873.29933 56504.50556 32886.30953 34938.74329 85161.23013 20266.30735 58278.7925 59971.27431 32386.87895 66194.04062 23478.25725 32211.90953 40976.16605 34235.1093 28932.8435 24604.1204 11501.27549 22463.68667 14569.63467 30243.5147 25150.41655 22450.46214 15794.3945 21713.53769 24883.39842 13744.30606 28070.075 14065.75905 Trimethoprim 21484.90333 22082.354 20979.96 20710.9825 21310.47286 21511.28 5192.1532 8217.475556 9404.903 8388.505667 9522.288 13007.4 20294.55716 18670.17775 12055.84891 13569.94667 19238.01159 19327.58571 18550.99167 11136.17455 15966.784 21958.93929 14317.66165 17910.53231 31444.05753 30092.33571 32205.58114 23437.4352 30657.6255 24320.0766 16393.94286 26741.38445 25622.08694 26434.51528 14073.63222 23829.58029 20970.13333 15935.022 27985.18085 20463.55833 22252.76286 21698.29543 Phenylacetic acid 8453.176923 8939.58465 10183.04215 8008.632 9769.092158 11921.83405 7327.496474 9795.410308 15043.2338 12962.9075 9635.316211 3183.712833 8551.3827 14972.19286 11263.17819 19023.28283 11125.80857 15239.98075 11910.92619 13887.06578 24078.77374 15233.36589 9011.503706 10325.93079 921.912 27553.43035 41823.8812 13365.82011 16621.97239 21160.12549 11834.53006 11700.92495 10461.38753 24682.90206 4501.553778 15304.30541 15824.47817 16209.4468 28367.18029 33314.22261 25404.15203 23629.58904 Asp-Arg 15669.4951 14710.56015 13809.27743 14138.1875 11642.31647 13186.16341 9345.528 13573.04226 11170.50729 11555.91485 12361.74084 11609.7525 12488.55955 13294.06534 11108.31 15076.0986 13768.81249 15295.71022 18370.24317 11628.82244 14297.9707 12254.17134 13124.6597 15721.58863 15597.21917 19885.248 17871.31234 15996.3875 16736.94014 13714.27371 15720.75439 14908.56461 14959.6668 15761.88767 15998.84812 12052.404 14740.06895 11188.96069 15474.39332 15098.13507 12898.04 15701.9076 Arg-Asp 8854.172 8957.695385 9419.520158 10570.84571 10767.1355 8557.303333 6904.610333 6875.629091 9249.21814 14956.97779 5230.337 4786.827083 8820.842243 6353.028 15822.88147 12770.75432 4773.230452 20382.8695 9655.677 8369.839827 10483.34652 2998.8363 3315.497818 7386.466667 33505.2102 20331.2525 10648.88762 8477.835083 9437.691704 4363.670316 41021.99653 7900.666667 5809.452818 7688.774824 28329.705 11701.58826 5206.272308 6682.479231 18074.69231 10251.24629 10227.01209 7676.7585 Sotalol 17389.71013 13356.35 14470.15903 12866.02633 12939.79167 12983.1 15488.2 17001.16183 21941.4 18313.13 14092.86667 12112.95336 13391.46456 16606.92857 18112.43333 35549.304 14683.44 22441.49783 18570.1 18078.2894 18347.33333 20743.706 13759.13 16271.2925 13834.959 13837.72031 12360.81136 13029.15732 8716.159636 13959.93141 9539.189091 11577.00024 10633.74664 13019.91879 17196.51704 10828.29 15774.03253 11497.37727 11350.1005 3979.6575 10658.03333 10363.3365 Quadrone 16283.88529 15959.39625 16873.12725 18422.1236 15511.32267 19157.7953 17450.8407 11442.84648 9646.590763 22347.39521 9803.778462 10389.90221 11406.2355 13164.86385 7795.145235 28488.49755 14827.37035 14303.52 12700.94784 10920.94231 15584.26182 10592.5358 14583.73805 12314.81335 28689.05723 29518.72292 19859.26765 19952.79451 15513.84 18424.11015 19304.86588 23123.19059 20734.07538 18727.26875 16478.64944 19141.80512 18697.18729 13174.57077 21773.12206 28064.63079 26159.26814 22755.04575 Argininosuccinic acid 6160.45875 7193.236417 8525.543235 9008.694325 6978.138588 9650.596935 8011.261125 12008.12592 8292.029248 8801.741097 7541.511 9952.3185 8341.386758 7702.580444 11482.02603 10897.38867 8791.561591 8895.636364 7917.064882 12252.1 10733.57421 9286.023947 9663.943598 9868.305045 4027.111 8544.545696 9338.374809 7346.447273 6353.828 7498.111889 9333.4955 8867.729703 13462.22727 10041.73833 8517.994286 8515.99635 8403.752846 6269.051727 5630.627692 3677.84375 8663.565674 7509.343636 Ile-Val 34956.745 34737.3462 32029.82075 36077.982 36779.42452 37068.00252 37369.18443 29784.17295 39360.13785 32575.47865 48406.30719 29590.10009 47768.31571 45635.58905 39248.6171 36212.225 45430.06789 31521.50686 40291.16625 25949.07219 85379.49703 94743.84275 36099.79476 27566.14664 20611.05891 23098.78533 37268.9136 30160.84127 29345.43486 27324.55915 17971.53429 22768.482 31166.067 27293.193 41827.94685 24870.04057 25998.81361 51740.89749 21397.78115 37000.55918 43935.03414 16517.37674 isocarboxazid 135576.8985 126152.6746 122701.3712 72902.17688 75739.85647 71522.13125 29104.88748 51813.40114 43756.26019 25443.9735 4261.685154 75923.81964 39855.32133 85935.1661 49269.26485 93790.11109 53987.49894 109662.2191 81543.66861 45518.41731 66813.59793 66237.76088 82986.78453 62076.08679 294670.8198 122573.5435 204483.5251 106764.0395 148456.121 172329.4367 138221.5309 94151.38425 80938.23185 138122.5095 56343.4761 88362.82691 123127.7196 116937.9168 132094.579 145371.9011 164755.836 167932.4736 alpha-ketoglutarate 10691.40529 9618.921529 10120.60081 8300.0148 9359.713375 9423.379333 8206.347214 8912.66915 10682.44638 9013.043667 7394.482286 7071.8605 6650.7262 12628.00476 11817.15166 12832.54372 8304.466136 24383.26594 13006.99727 8791.522313 9921.9815 10192.83644 6624.600469 9109.918625 9562.1111 8921.4528 7459.477846 9083.156923 8983.141269 9141.096844 10408.26228 9109.440125 7679.531952 7287.389 9837.327844 7711.445538 9836.334773 9860.142105 9830.0265 8547.254732 10324.41 6218.98375 His-Asp 10278.56589 8521.443 8583.785632 9039.744947 8577.870765 10783.55857 7947.762667 7063.413789 13170.72249 13827.03075 10782.38642 4787.930045 10300.12589 7733.3951 7457.43 10156.42112 9661.294118 10404.6215 8702.860842 7486.644 8984.052 8329.321053 7272.921071 9081.243733 10814.948 8157.300652 10320.82155 7834.905 9816.021722 8778.384824 8616.040583 9385.045542 8548.990889 10563.02588 7951.540208 10126.19226 8273.573333 9548.55525 8285.858562 9421.07764 10386.84833 10164.0825 His-His 5723.863636 7248.342857 5960.205692 7452.519429 7027.600667 7972.58 6025.2165 11788.24999 11097.69787 11408.09794 8452.792409 4947.413077 6178.6614 5828.153846 7178.062231 8498.295 16560.17745 6333.003722 8200.575 8844.039063 5643.556286 5434.691667 10038.27344 12170.55494 8262.276114 10572.39849 11053.4878 5726.333062 11941.4724 7748.118303 6774.6822 7886.785211 2230.56 7588.185818 9836.54587 11680.515 12911.90539 12636.08881 8651.431636 4189.613333 6738.4305 4653.66 Dimethylbenzimidazole 31891.79667 32058.09731 28493.27333 26570.54905 24986.94353 28238.778 85755.4328 108726.0197 77749.19967 95388.689 23054.51969 87893.01882 17292.46532 74899.23665 33752.76726 140961.7725 66663.83447 65290.4325 93203.59889 24165.24325 23109.58163 39853.81282 7409.547813 10412.19263 14475.20914 22765.86 23282.71385 23673.49987 11136.48656 17801.537 11396.34167 9109.507588 7264.410558 13793.62164 15292.81 6122.105 9482.528 10208.01994 9049.972343 19347.7444 17270.76214 21115.11313 Mestranol 209923.9658 144272.95 157290.0553 145770.3844 148152.9697 157122.2229 45883.37277 44663.758 88561.33731 77248.23552 55866.23077 105285.9778 169811.0236 173251.7836 138006.969 160944.25 147831.4096 168039.5109 106433.5931 113565.3715 152027.7363 198181.495 120292.7909 126890.7178 312006.0452 331878.0063 269984.8087 268901.7903 182304.118 178602.3527 165144.955 172205.8732 258770.365 147285.9652 142642.9374 162794.8114 131043 132673.255 144264.8095 139416.53 171208.5709 147974.8405 Phe-Gln 16268.981 15457.30732 14673.35588 15068.02233 14870.11778 14554.701 4878.850589 8368.207063 7446.757588 5071.798746 5692.62248 15999.60514 11473.86729 7294.99 9819.330947 10664.48889 13524.26667 6088.694444 14043.462 7140.161053 8695.19755 12509.263 14830.68717 9157.71 38343.86811 29811.28188 23101.76471 21095.90356 21823.92 23238.50274 12725.1514 32170.70925 30297.65603 23219.87056 16364.59459 20045.0305 16419.88241 10381.28344 15155.56831 17300.52846 17480.03483 18802.42173 Cimetidine 82781.06485 64042.92128 72618.74118 83246.19879 73035.19853 90201.362 34493.66182 60138.20867 52680.58947 40535.0415 37025.45622 31347.29606 31332.01077 41699.6505 53490.16 49465.7616 41772.3225 156202.6607 79993.25688 53353.56889 60981.23222 33040.70688 46879.008 45825.26625 108252.7154 97028.785 92011.26274 98999.34211 47982.66091 93733.358 144127.5294 63682.58795 89456.93722 134110.7733 80517.09429 78372.95264 121195.1365 75161.79533 300139.8099 137980.3294 83819.769 104695.2 His-Pro 20830.92 39895.05667 44693.50372 47011.13173 43949.28984 49606.1772 23531.499 26837.9412 40092.01979 50123.71222 17684.748 37755.81654 22468.94533 52529.81643 85304.064 24518.25368 29359.27077 117404.7 41295.58 54113.96118 66736.1136 24515.85736 31883.79864 88921.18561 22702.75579 27057.03218 20761.79001 13022.95909 19552.13904 2659.732875 43803.70817 32010.92938 29735.87107 12764.448 31236.23998 32225.928 25039.98 34386.34123 25334.13494 26487.33957 39303.3035 36698.67695 Leu-Val 46749.72207 42999.81442 51883.15122 46875.60421 48242.50477 46850.18611 14181.88389 20654.72347 29814.34798 44393.4106 28647.56001 26763.11907 23348.93601 33900.91111 29727.33838 36303.77333 44320.95922 106873.3801 53599.13668 19421.59337 29587.98989 28147.50529 30904.4842 31880.94263 72486.38733 38153.3039 59212.3197 25367.57908 30503.76934 34952.82785 106920.2188 61336.04981 38321.53905 73043.3015 70585.56052 48605.96867 106859.0036 32287.78 132117.0171 37179.24323 51245.61 56607.75928 Stearidonic Acid 38304.63258 41380.864 35889.80642 37424.75041 34079.38786 36295.67952 60317.205 36705.98055 71462.39308 21433.71142 87115.06705 38036.69238 48716.6775 32723.109 87646.83571 63633.37336 49673.42514 98937.24591 68738.38105 49544.628 38529.26067 26751.48373 66802.00381 50202.3373 31133.73351 71276.81792 28787.52046 50944.23815 73769.19229 93310.536 37451.84479 39434.60496 50837.204 65654.95404 36352.02039 35881.36008 39729.86433 50538.23169 37114.85917 47403.82929 47799.59027 47808.30033 Met-Tyr 31194.61125 18318.28662 27710.74768 31458.34194 29691.1467 27220.2988 29670.86797 21521.32978 20637.747 24257.44417 26647.13826 41771.56789 31778.13555 28353.5035 31803.69852 37307.2315 46310.45446 40611.01969 28645.0203 25459.8295 32252.05263 28417.76229 33306.15017 37625.25766 46366.14221 48573.8421 34167.63124 34000.45733 38715.21674 47958.90714 38785.28542 37906.56447 46520.70277 36727.88245 31674.23 36268.60825 35594.55735 33237.84416 31386.1956 52499.20098 37900.18563 43969.62219 Leu-Tyr 21255.11362 22054.05467 19268.30225 23087.15134 22317.9859 19718.3598 5898.665455 11522.39561 13458.5025 11793.33513 11902.86633 17178.031 20622.128 19498.97314 15122.55983 25788.23933 21905.65041 12114.22485 23612.99967 10571.7722 16614.33525 24045.93504 19862.44835 12459.51271 41575.10082 39767.18571 35142.13608 31592.79404 26420.94495 26444.58471 16637.16437 31279.65194 30202.7916 25657.66711 19009.29494 23288.35919 20937.485 14492.34143 23315.096 22877.99883 20359.04135 22106.78389 Tyr-Leu 158606.42 143642.1983 168586.2564 146411.5282 140374.885 147983.1521 2150.012 51209.94736 70500.56833 50104.05556 66874.56656 102568.6498 137571.42 145789.842 98677.38631 147238.59 175305.0769 156002.45 116686.16 83300.472 100830.1875 153174.505 100747.79 120366.2679 335556.9 334926.4621 221202.2525 254061.05 223366.3343 211821.12 130619.6645 187740.1527 296722.9869 172949.5133 116246.4966 179349.9204 144774.2357 116258.4372 171895.3829 176548.51 179531.0089 174332.3683 16-Hydroxypalmitic acid 40859.70252 43319.58367 36306.54026 32735.47694 36128.10677 24120.0354 258478.4552 17985.35945 56212.22706 16772.678 341159.3266 390235.6521 41425.22316 343873.4561 72676.83391 31965.38583 13678.765 33810.53138 56545.21427 52366.03435 62564.15 88091.8719 367031.7321 49062.42008 11588.43 49697.87882 38969.92693 42476.49766 50991.20959 71101.41991 62410.07476 52752.69749 56657.2644 41829.22917 68356.39439 61941.75252 67705.36603 102310.0175 70756.61252 71815.36494 70145.99157 56743.68428 Phthalic acid Mono-2-ethylhexyl Ester 26592.61115 21687.48534 25594.73004 24398.27867 19833.719 14287.11732 21578.623 29335.41563 28398.37876 21002.22637 54372.65554 31511.10854 32735.5931 16754.192 27960.86642 31951.99112 30924.76371 43895.86812 13772.04571 19303.7334 36670.949 1455.168 24701.69263 43718.20543 23965.47318 11179.69875 24283.41982 20529.38192 42240.6739 37976.00302 11900.08165 592.68 22125.78802 17429.2077 19722.62448 20828.64929 20262.13637 18239.42287 24989.69823 25867.27138 8070.935538 19138.75626 all cis-(6,9,12)-Linolenic acid 146755.5907 137890.155 111811.8613 122607.1585 133962.3009 117028.8203 242725.9274 118891.0526 262387.099 89228.93898 352048.5999 175853.237 191921.2732 116288.227 396094.0669 249679.6704 227604.342 428727.6323 300163.9567 224542.6017 152445.5759 87935.73756 268482.2418 214508.7225 105805.1487 287067.0237 106898.855 197578.7303 328987.6768 416131.2182 146321.8377 148124.8056 226182.799 258777.0332 154584.6612 136091.4685 174594.1296 202590.1692 155027.5329 204033.5376 226398.7623 207917.9388 Flucytosine 19680.22777 15010.86805 16074.38394 12786.84563 11702.52383 12418.89114 16322.34206 19248.9675 17105.98244 18934.59746 12637.18772 19921.482 28037.81876 20290.23263 16997.85286 17366.32857 10307.57076 7641.029063 16545.08817 12026.78888 14032.04068 21438.729 10930.22438 14843.2212 19067.65065 17234.96388 19856.05572 15880.8455 15653.7621 14248.4901 13161.05 14823.25091 10792.77921 12775.93973 15009.31376 14474.246 9968.588235 13118.76111 10660.42952 9836.791765 18336.14063 11680.62822 2'-O-methylguanosine 150345.2205 154308.8083 137057.6825 158701.746 148217.8232 142062.0977 96965.792 112314.3822 119375.4742 129113.3617 132528.9726 79703.00963 79896.95626 84609.89874 106910.2814 145736.9016 144789.2717 145594.7014 127599.5368 133309.6658 107072.322 126325.2411 139986.5011 197246.6516 124122.6261 96732.495 146296.7328 113379.9337 193313.8325 142564.6974 178015.9762 114790.5288 79239.38779 185135.6185 106320.2355 180703.7657 215164.8303 180513.4467 221984.3111 140326.0612 201538.0582 156147.5259 S-Methyl-5'-thioadenosine 1506141.791 1533957.897 1422578.654 1479475.737 1501977.075 1496180.066 718983.4716 927373.6973 867318.8995 1165284.054 881652.4188 721284.4998 600235.9493 723700.6845 728054.6062 2189704.671 1569185.546 3043423.797 2550551.945 1149612.209 1463717.63 828163.6536 971712.2024 1397734.374 1493287.789 1202918.172 1408894.462 1196146.799 1117076.736 1123517.802 1169806.248 902470.5827 932745.6 1397764.061 2008142.987 1208488.325 1562038.62 2229548.389 1735907.833 1949764.527 1173771.589 1344890.007 Tyr-Val 12357.00133 10170.30369 15726.41879 10486.35065 6731 7996.5865 2847.93271 15880.98826 14799.36233 6451.925 6341.748 5455.017333 12580.9481 16230.73856 7223.177077 13566.0886 8950.926563 14195.468 10222.53787 9371.911167 12919.03425 16521.404 12312.9028 8008.3188 10365.281 11788.56243 11671.6625 9795.106667 11588.04211 9096.372093 10496.29312 7787.464286 8114.34 6099.892353 5717.618333 9915.807467 13075.98605 5293.048385 8923.198 7035.907786 8718.72 8529.723483 Linoleic acid 33961.42116 50879.05371 33619.29406 36604.78373 33606.37594 32287.2132 65272.04073 28735.02343 63089.47653 22813.6348 80919.15636 54182.93676 52755.67766 48625.56462 102273.8867 113718.4691 55654.34776 144274.7333 56256.79489 53941.7667 61751.42852 22666.35613 79173.92519 62155.055 33326.988 78718.60946 21745.577 61191.34417 62154.39113 86189.40774 51795.17497 57765.15128 62214.47624 72558.13209 40265.17765 32370.2524 45457.49927 54780.54306 43600.59539 60743.32011 72606.54014 58763.90458 IBMX 1649.403846 2697.80544 2389.502707 2100.817125 2128.128 1364.235 1476.402254 1195.359 2520.211357 2478.360779 1533.013857 641.44 1861.14719 2399.827198 2116.7793 4247.403579 3462.238 3132.539941 3097.621458 2546.41955 3961.61762 833.69 1652.000053 3755.178844 2185.327167 3075.634 4445.298304 1329.7284 3251.083664 1341.792 2197.757034 2717.811035 2115.3384 2775.1962 3902.675438 2477.814034 1767.658125 3338.292316 2937.390333 2172.122312 4103.434372 2387.646529 Dehydroabietic acid 33214.69265 29529.6685 34468.30538 34346.23387 32419.44748 32165.10008 19914.91311 32473.71118 17449.03634 19322.81317 20629.05237 26122.75986 22162.90413 21294.72145 17294.4212 22625.03553 28015.3753 30934.89859 28547.81596 23380.85232 22683.27845 21793.9955 27762.20703 29745.43425 54333.64173 55027.19704 33952.65974 35778.65991 42906.68592 52758.60848 31922.91463 43789.29021 45489.078 28540.52913 40298.46876 29944.92342 30924.10205 25279.12397 32512.77783 50449.75722 44311.66464 44920.93991 .alpha.-L-Glu-L-Asp 8539.098105 6938.742766 7969.318875 9992.825379 6140.222813 6804.1875 4814.976452 7587.327931 6625.394491 8615.92541 6745.052151 5414.654362 6959.79787 6129.3027 6029.797593 6103.052878 6641.303241 17978.1465 5708.997906 7360.310173 6948.797443 5809.116723 4149.237273 6614.46373 5163.983976 5529.205756 6299.615273 4509.859318 6292.741349 4783.018813 16385.56011 7063.766098 4847.983752 7191.919624 5205.136001 5505.461938 11387.07689 6293.730943 18863.69227 11283.08633 5706.003926 7433.876478 4-Oxoretinol 78174.10625 69021.67875 85316.484 73063.05947 65899.96544 63198.17878 172673.864 92387.31849 212998.2589 146324.4437 179881.2558 212760.405 198631.2364 189574.6164 296763.9485 188107.4841 224583.4425 261215.604 161346.479 267656.5711 281912.156 379971.1004 225198.3841 248062.1627 35337.07008 134688.3363 87900.087 55838.61692 87464.0445 167011.9886 127945.4861 100596.3 178913.8767 80106.49941 157526.4029 97171.521 130628.9778 218638.9333 144068.2134 245657.3808 171180.2431 134786.6449 Thymol 96369.18304 93927.3495 92852.59373 94525.4206 57547.60825 93147.80349 50062.90168 55539.13107 133514.7405 108616.6199 55919.01265 93784.46918 104711.212 144436.2191 89530.13516 158728.7128 85302.08911 141864.036 131603.9272 122093.1574 260049.5234 268532.5375 69173.19948 71298.44184 44837.40869 66576.91622 127348.546 56002.21579 62295.63849 69369.54139 59249.2668 55720.48008 61434.16109 60828.39047 67968.07129 59438.03766 64407.19053 69695.75852 67619.82307 68564.71158 102089.7714 55575.47275 N-Acetylglucosamine 1-phosphate 6034.54875 6683.278412 9320.281304 6501.658091 7689.723222 9391.022793 6880.845932 5674.999786 7193.519697 6448.367257 2381.631067 26951.614 4258.711111 101668.672 4611.500621 7324.49375 6164.367462 3493.949286 6507.693818 2288.473333 5932.195883 2276.7945 2742.138125 8381.635742 4196.723059 8258.383956 3602.807 3717.215048 4340.433185 8197.990397 4303.414351 1527.157143 2650.59375 5243.242133 18156.92952 4017.803636 6830.630154 6472.797717 3761.081133 3711.258 6899.595844 3752.4 D-Glucose 6-phosphate 5479.160133 5519.5 5509.898125 5188.042286 5437.546571 4677.812222 1218.275701 2208.578369 1451.88 1716.994851 2391.25 1643.12 1859.075753 1933.47 1274.383678 3941.434286 3222.18 11740.884 10122.46117 1686.7365 5682.857143 3221.366429 2136.0449 8379.39 3871.423479 24511.63426 9504.89 5132.07 8875.503529 6184.2 4129.392857 2650.4055 2708.20375 16856.08371 10192.30625 9958.244211 5411.4 7935.05 22211.1435 17760.51278 13507.35512 14472.839 Phenethyl Caffeiate 10411.42367 9412.22625 10944.82266 11256.92852 10107.66833 10530.32812 5971.946374 7042.03624 6608.00782 5552.050909 7124.768379 4503.439286 9100.40625 13568.28844 6908 14173.84572 7398.166411 13954.63857 13983.075 6389.45271 15920.64624 17189.21619 7699.2267 13700.46226 13948.25627 12311.95 11629.57242 11105.95034 10567.97485 7314.260625 6616.536713 10918.97766 8234.431891 8655.735626 7377.40788 7512.670819 7165.108323 6463.952202 10003.29832 6489.436007 9254.871688 8804.351042 Thymidine 11444.62353 12130.71595 9210.5558 10530.89818 10715.33243 9846.594286 11990.3278 15050.7396 17630.7868 10955.91444 14583.25429 12111.9775 10302.7055 11552.47059 23421.48311 12439.81293 14450.18335 11368.01183 13876.25605 17512.382 17883.14824 14928.90456 17362.84025 12259.10542 7832.762294 10045.89556 11063.40611 11432.46229 8575.4715 10407.90694 9451.365 9078.310638 10653.38238 12911.18457 10777.93218 11234.36923 17058.8357 12697.94842 9597.287281 8539.224898 7735.696105 9428.664524 Arg-Gln 11217.8525 10060.69082 8220.037231 9315.488 9026.42475 7982.452727 8185.004938 9700.234707 9019.716713 8530.306104 8494.730225 10243.32595 10189.71231 6392.171545 9131.980111 8902.475814 7246.399 10514.01267 10735.56536 8461.691608 9788.831868 6173.505 9322.614075 6493.496143 13298.5188 10048.48467 8728.672091 12765.19927 7635.625 12469.96954 12759.26832 12139.494 23569.86355 11626.82988 11058.36821 9058.128857 6279.328125 9304.193224 9089.3255 13167.05788 11626.57476 11844.47625 Eicosapentaenoic acid 24023.56857 17942.276 18200.13714 17107.09838 23046.069 16001.832 39713.07836 27719.02857 52509.3562 63896.96119 33171.87429 38868.30296 45684.372 47235.74017 60928.80238 46018.82333 43594.69762 60307.26718 35608.07571 68556.119 117200.4612 133323.5283 48574.54362 38413.44 8226.350133 167164.6733 42853.91385 100493.9006 18907.736 38976.97553 28907.36 16877.86286 34256.384 20144.56745 31988.0385 25579.01786 22426.47073 40865.94788 42562.64833 35710.69104 30034.7396 21956.75 Phenoxybenzamine 4119.501467 3141.707727 2787.474286 3447.663214 4011.66 3063.894 8556.236133 12259.95984 11906.59166 12951.0231 10320.28335 2787.007765 4210.435294 3766.4955 12613.51203 4848.748579 15497.79402 13426.49137 3512.495615 10373.83985 11159.87318 4399.840188 11126.11576 17601.95023 6947.339 6141.981696 5969.953273 4116.651 5257.8 4084.03586 2061.069125 4399.379923 4102.969087 22620.99662 15957.64826 3802.39875 4025.053889 14142.91626 13668.35035 13002.41125 5481.58 15202.64414 Pro-Phe 68264.28368 67045.53053 59480.61258 64593.51673 65632.43181 65486.8167 49914.27663 58753.96321 60069.04247 62253.29917 56337.16247 54395.03478 62598.57419 61954.945 60979.00421 67972.48021 53974.77778 82741.72537 76354.99556 65122.86195 66196.98313 64301.96941 63000.57738 60156.45587 73850.28679 70613.4475 79728.91189 68091.5 71073.08905 68081.71642 62330.7315 68681.38595 63046.95047 60668.76433 67295.8385 62393.78027 63146.568 51910.07712 64689.32367 61349.805 65136.06667 59231.57921 Val-Trp 5392.615784 3550.05 3885.797517 3379.779882 3586.201 2750.015 2635.745215 1165.5941 1621.498182 3565.087217 1487.033 2775.965294 4204.225 2590.79 3529.823889 1883.3688 4043.086923 2547.029333 4362.683867 3057.743613 1821.2125 3573.758 5039.081531 3286.974625 9734.832625 6292.2485 7903.147114 6218.390769 5028.888286 6302.582531 3495.241313 4236.486667 5945.065789 3858.2525 3818.674286 5523.500684 3844.837765 2664.714563 4111.926 3675.815 4304.016579 3707.620667 Mandelonitrile 13304.77714 11863.08 11619.6 10142.12571 10052.9 10311.12 9472.51 17109.75062 10679.09086 13715.532 9803.3625 7143.357143 9234.68475 12753.73 11569.00784 12881.92889 10405.24225 19232.47583 18070.07632 11076.78 13377.0225 13199.87089 5620.0462 12050.565 8479.026667 10646.35 9608.633333 8627.906636 6713.982 8606.66925 8005.772222 12124.75 7273.233333 8000.766857 12545.0325 6389.85875 10098.26667 8518.325714 9144.220556 10935.9 12157.02 9215.766667 N-Acetylaspartylglutamate (NAAG) 6475.4358 4815.571643 8089.171349 6994.669769 6586.408 4386.743 5954.264471 9848.372133 6661.532851 2644 5781.902824 4945.400071 3461.472 4221.30325 5255.655886 6950.890528 5671.017722 8194.115243 8504.552458 4232.562444 7420.661544 6067.212412 8568.45584 7676.925722 7428.576294 7778.853278 7334.079529 7955.497588 13833.30106 9741.723444 9879.192 8057.792941 9731.75744 10178.6594 8014.35 6133.291773 6557.553214 6188.615389 7161.5866 7300.818722 7609.455 8782.986667 Ribitol 35148.71186 37605.7748 30593.673 22405.05927 35512.21691 30038.93696 44628.669 22257.70685 27299.92471 56801.206 39615.699 37949.95613 42418.21085 60385.58 45640.805 55685.33109 41138.10991 26438.45976 28881.71183 21874.28312 49507.93033 44851.50965 36906.33408 39726.58991 28818.378 29448.56064 40159.21122 26647.36139 22689.53619 29505.37444 28670.62389 30881.62972 21895.24983 29872.62487 30513.55523 25647.084 29106.60515 17862.31 23347.39389 25908.4117 33105.45633 31004.57033 Arachidonic Acid (peroxide free) 5842.562857 5467.041966 5100.784 4746.2775 5260.66 7212.338122 9417.447692 6910.842857 14408.96612 8002.671111 14698.13767 16101.6334 9107.490467 5227.858684 17116.75933 10201.83213 13165.5055 16716.23333 10301.01259 18052.17143 14271.15146 11906.732 14880.2325 15170.06644 3730.485182 10321.55213 5879.855385 5053.0675 10726.09455 14508.07225 11088.07387 7642.942563 9660.067273 7392.616 11506.2955 9949.102333 16609.53125 17894.77313 14224.92429 15746.255 8848.0452 11248.83917 1-Naphthol 175342.9643 191548.406 173663.5092 197480.646 185701.3467 212286.4692 237241.5531 215183.1786 224458.0723 207271.7548 151672.5833 210324.7762 206054.8875 308946.0955 235960.0846 272436.1722 166308.6385 473583.9917 186957.4402 246080.6282 271470.6258 212647.2511 198449.5876 205875.8477 190520.8128 154013.981 155751.2338 160893.9282 130040.7512 158774.7527 164565.2177 165761.3274 187103.3708 100559.7695 198854.3871 133368.5305 173721.8114 178162.7802 201165.4322 135544.3011 194596.5911 155943.8474 Isopentenyl pyrophosphate 3063.075906 4014.36 2952.622833 4146.783 3205.330571 3538.51 2600.548 3314.625 4328.085529 3820.744995 4074.339231 2896.457143 3011.05014 4445.271045 2205.58 3915.696 3876.971429 5714.342438 4437.307286 3519.18 3308.76 2799.535714 3218.6475 3847.946417 2737.266667 4652.157143 4115.563077 2517.163636 3496.945 4343.469231 3318.7275 2020.1685 2825.4804 2937.278538 2667.109875 4243.05 3384.877143 3674.415 3732.010592 4734.481167 3357.233333 3155.293286 Lys-Val 24040.524 22003.366 22258.85282 24421.71612 22266.822 21163.38988 29726.63556 16794.43135 16417.7325 19966.4966 7308.392 17368.25568 22799.68876 19468.54933 27900.1019 17432.29367 29055.102 31334.08517 16529.94643 10145.49995 10473.06667 14638.77958 19862.96 11873.99644 54046.44895 24951.15521 22192.37112 31106.51589 17617.20059 20916.63176 46092.074 36934.34564 29926.44883 18584.10314 30339.675 20351.4 26662.26811 35149.96233 18026.38294 25953.72436 29224.462 32016.06533 Tyr-Glu 9846.686667 8780.121429 9311.706467 9724.295643 10036.08571 9914.900857 7721.505 5787.332357 11153.34176 5240.8178 8241.3615 7628.604708 10919.1066 9127.92 6081.4611 5769.514286 11267.04013 8191.280833 3747.891667 4450.752857 8799.57 7868.64375 10251 10619.28 7850.614071 12200.1225 12409.38 11360.61793 9587.674286 11288.424 11189.422 8644.342067 10870.7015 10987.5834 6303.522857 9864.160467 12125.6002 9984.460923 9895.385714 12158.19733 10039.36571 7863.531923 Methoprene (S) 32454.6966 25827.156 22701.98537 23924.76535 19758.6256 18679.74179 32719.869 55144.07133 58238.67215 29234.39781 26397.69297 88856.57183 34035.29474 20753.60232 42954.58971 47409.13771 9545.675385 17599.08914 18409.80933 55886.90006 34286.55897 31235.47432 33956.42557 31636.81767 43765.38077 26674.65 23241.08656 39500.34433 70287.18366 48509.391 52838.57867 31810.69987 49400.72692 22126.6375 35550.76489 24385.69438 29554.7873 23218.587 27410.79528 26848.11363 26546.9426 34670.18789 Tyr-Met 2965.736254 1380.378182 2527.395149 2201.126625 1786.878 2496.589371 2187.703062 1014.087648 1375.36 2846.8535 1505.315572 1175.753723 2670.688763 2691.133182 2685.249691 3439.685808 1470.53833 3445.496 1938.022614 2408.73497 3957.116261 4059.965252 1565.44257 1844.186223 2270.48 1398.725098 1841.224388 1638.6885 1403.093637 1822.152954 1601.454208 1849.188108 1675.978676 2034.779978 2215.830397 1826.748429 2426.081932 1863.284668 1806.76875 1693.055556 2518.855946 1618.543125 N2,N2-Dimethylguanosine 15532.23533 14424.942 14873.90935 14847.871 15916.0274 15597.74311 28582.97429 20034.44338 18657.312 22040.48667 18376.688 16876.95056 15637.8375 31391.3285 27955.66286 32528.969 19179.905 13814.316 19855.15 23890.774 14506.55888 17017.45 22575.17 20940.54265 11339.93533 12731.31692 11126.16 13758.11455 10776.4125 21373.93523 13426.84005 13349.81212 14656.09298 9045.129818 19291.60599 10488.33455 14604.15335 9860.24 9404.735516 5632.241455 10534.77209 13509.42263 1-Palmitoylglycerol 4967590.616 5566624.657 4402852.712 5191446.768 4902087.745 4892078.348 2722301.562 3022597.196 1839702.983 3450152.64 4876217.477 1623956.187 2602416.904 2956184.492 1674327.508 4935223.981 2467236.706 2640786.561 3730647.798 2419528.62 4129630.714 4739128.163 2563633.749 3319152.681 1671619.8 2325757.223 7986069.533 3288356.402 3663249.359 1813253.152 1587036.896 2514432.536 1862057.594 7511151.949 3843550.889 4293287.87 5860949.002 4726126.382 6239470.61 1841941.12 3167168.765 3481901.777 Viloxazine 7211.007692 6457.191429 5935.735538 6405.908571 6150.621417 6460.006 3834.061 4088.610778 5579.44 3856.025 7302.751818 3491.2975 4911.875 4634.588 2774.202 6758.0625 6772.8555 11649.53979 5398.367 5465.983333 5327.504143 4089.617125 5487.577143 5618.470909 4591.873846 9718.64975 13189.5018 7726.700481 5394 8777.823125 7974.80625 3867.663333 3495.166667 9985.224731 6791.705455 9680.22575 10307.7251 9258.103 11680.42 12374.31882 7209.363308 8208.818133 (S)-2-Hydroxyglutarate 2226.0726 4047.59025 2538.834534 3493.948125 2447.874 4164.667273 1337.725266 1665.118585 2715.173584 2360.415751 2912.699127 2296.6147 1797.205658 2946.008273 1824.192609 2374.3344 2786.663562 4334.4 2674.093333 2733.398773 3781.635429 4076.050865 2579.837952 2430.041 3249.972833 5389.699636 4301.333333 2933.731934 4618.330769 1959.832 2355.189111 2274.066667 1830.315867 3658.067143 3134.984253 2831.334545 3152.2964 2512.94 4619.55 4947.779388 3444.423333 3080.35 N-Desmethyldiazepam (Nordazepam) 6049.249652 6323.321263 4895.05344 4546.302375 4171.262502 4754.68672 5577.498444 8033.89625 4275.296975 4070.036571 5065.7203 4923.993455 4967.228497 4333.605067 3756.573614 4809.052887 4253.92428 3975.690522 4406.95113 6133.737119 4633.904083 5777.548611 5092.639372 5497.58123 6896.461344 6327.761735 5392.769523 5223.693702 6630.915222 5391.674398 6120.315807 5564.024528 5461.770491 6383.043792 5588.79425 4815.08313 5171.923563 5560.34353 5347.451 4102.057826 5903.057581 5078.583893 Lys-Cys 20214.58256 18484.28309 20227.67087 21788.18084 22033.768 22177.45713 24457.8321 47179.64245 13558.13985 13051.27076 21927.00176 21783.0921 17824.6042 16629.0945 16774.128 20619.93046 22279.25071 17469.9882 19855.59675 33519.98962 15445.2258 23843.11835 30998.06367 23406.27418 38275.12021 41890.48471 22627.81859 28575.97893 39053.098 31897.51488 28373.71281 29431.85086 31638.13757 30070.29118 32966.62941 26350.76929 30859.68124 33182.04051 19720.918 18480.19087 18795.92242 27920.72433 Decanoyl-L-carnitine 70455.49931 74789.5875 74824.90875 76887.10588 74400.67031 77119.75 67816.22636 54964.37806 108762.033 106933.9653 49521.745 40847.645 78404.59292 92654.69938 79895.67667 87644.80269 85121.28717 84538.11218 82529.24294 63816.83857 67195.18941 72397.785 61150.6745 49039.49212 50879.65385 56354.40499 69802.44546 39923.851 41578.56175 54761.96678 58654.55929 54013.41279 48462.86667 70740.71841 59897.169 56407.02173 45869.02333 65775.36327 64433.98941 67765.51618 84978.2757 84964.47318 15-Deoxy-delta-12,14-PGJ2 126795.5417 120952.0646 77451.98415 85341.92297 130341.925 116387.5262 103694.3847 68610.15656 98974.36997 125777.6242 112474.7479 74504.32615 150693.492 177095.9388 116731.4406 104714.369 97875.60048 138481.6918 158803.7963 86584.11916 159597.4238 194358.5331 90748.54067 119662.9536 117402.2923 139426.7413 91377.36048 96881.50438 78906.71181 61570.22615 47491.67733 88127.6796 75953.97345 97145.78765 67417.88273 46600.911 78764.56657 76292.433 77322.336 47295.01138 90656.68672 55775.00871 Ile-Trp 6296.100337 9907.014667 6380.450848 5192.94 8091.433685 8770.884615 9104.911308 7368.454071 6602.562167 8293.889648 7538.459436 4802.386505 6991.125183 6547.108887 5577.303894 12371.92183 6554.963379 7323.088 8076.938947 6142.383875 4133.836 5510.126733 6345.97262 5085.696 6961.798132 10634.89319 8111.10271 7303.311938 9381.1346 8993.203125 4596.401733 13480.07467 7672.11 9811.598567 8779.76 5906.814252 9511.180527 7148.575427 11592.86415 6642.425059 4904.064 5471.447449 Leu-Trp 11151.35349 11381.58 10692.92727 11140.66045 10913.17563 9649.8358 2466.90525 3033.390778 4958.233551 4716.132 3529.993577 6216.264 13376.60118 10342.28871 9837.216846 10220.52462 9268.318885 1929.024545 8049.075 3918.783447 8613.502667 13671.61014 7534.6745 6771.623684 27340.59533 22517.67964 21781.00333 19840.69765 10788.47455 12700.87615 9654.72375 15676.47145 19145.44009 14221.67994 9997.772278 13670.87593 8208.938182 8826.918286 14386.17417 10684.54333 9500.461818 9328.789364 Chlorpromazine 20835.18537 19781.47133 18599.02794 16541.35767 17620.3552 16273.79119 23785.76538 20700.909 22162.14 21835.1292 18652.02021 19620.07689 17829.60267 18529.1188 16560.89778 20281.14587 20069.76706 16482.13377 19149.54789 19605.64133 19053.865 18920.73712 21770.33294 19504.05874 12769.10735 12898.587 14980.58622 11490.7575 18541.54727 13040.92923 18705.91611 13472.109 13577.76 15857.12986 16090.30947 17337.83765 16127.82631 14877.60935 21220.36828 13801.68842 16981.7256 19508.36533 12-oxo-ETE 76767.13288 94090.16325 117001.9122 81973.98312 109070.6525 119391.6972 62136.14752 49026.67362 181553.7993 141001.897 66246.4236 76342.88045 145283.83 177680.9258 74467.22112 203625.8031 68378.73228 112981.2837 171299.5131 158990.8112 210956.452 346152.4785 132813.3675 152867.8139 33710.40407 71857.23755 158242.4627 59262.45667 76123.4624 87331.76422 41400 37307.4936 41935.56162 48207.237 88909.34853 41281.92576 65876.937 87443.61078 130526.7892 55036.86714 79218.26 34146.39264 Norfloxacin 13182.46235 13216.38795 13005.50333 12360.2625 12699.63729 12463.76085 6134.121784 5964.8223 9392.575056 9347.259083 6929.2221 7970.135924 12939.01986 16662.01154 10361.37191 16241.41326 11257.92457 13421.31944 13721.29688 7192.360783 17502.9178 18057.09221 9190.24725 14677.99053 15049.05422 17435.03557 15684.13774 15709.95631 14201.85671 9567.04785 8355.136818 13451.96443 9768.270684 10240.062 8014.561389 10605.06737 11100.25 8737.538594 11661.60625 7919.3554 12020.5638 8628.853333 DL-.alpha.-Phenylglycine 80959.31911 87186.24926 79740.12169 89844.65372 75398.50454 81999.19446 18434.8811 35017.235 33012.7263 31821.22555 31919.76667 46318.29231 89059.85546 85814.15262 61332.8104 93839.39247 66945.48973 89128.66327 68987.87604 36456.37745 63850.63948 96136.69265 68661.01233 58315.95 166248.656 132361.2809 129139.9025 119234.5898 117673.8149 90528.774 58255.34647 86130.25994 93257.7228 74706.51625 54188.08649 78698.83967 67655.37777 42135.31535 67335.70308 56115.86587 69250.44678 56763.168 Pro-Tyr 54586.62857 49150.99459 45401.40922 44251 43013.69325 44893.21143 24402.789 17616.20667 33978.67914 30570.60111 16013.95714 45344.32385 19757.31267 20679.975 15846.81775 210552.2125 76995.38022 186034.6144 108770.6041 199801.3992 76668.72651 140696.1594 90653.5499 60516.26892 34793.44709 10683.37 20056.5244 5631.2625 21208.54479 10534.592 3842.906667 6262.949 17931.10641 15724.81742 38057.24278 16579.90133 21734.4675 22268.20714 23229.40727 21058.7 10220.67 12742.88675 D-Mannose 1-phosphate 7040.91668 5409.94404 4798.3975 3553.177133 3508.2684 4218.076172 6851.061 6571.577769 5928.175294 10069.576 7812.8762 10677.39357 20028.514 7984.536154 7047.714143 3842.547333 3589.012186 4335.485538 4789.201389 4078.650353 3873.295667 7519.089857 5381.021333 4979.602975 4644.227692 4190.176503 3887.707647 5278.39701 4059.417877 4318.294242 3479.424 4237.4802 3239.0106 4315.539471 4939.085264 4532.764792 4301.656832 3234.171471 4118.463593 3515.538807 5193.382324 3835.083566 Leu-Glu 26878.12741 23157.73688 29062.52454 26146.56383 26398.83381 18363.3252 280733.8005 21547.15409 262142.1605 217052.7476 23154.9275 422157.6482 33384.50286 27247.9939 21042.9536 26468.28155 25118.23845 379190.2324 23983.19523 308155.2689 22531.25676 27902.49445 24709.1724 22407.39297 32998.90116 28314.50876 36442.30838 31719.53371 293624.5207 28102.80549 14645.38 16912 25843.1635 21245.32039 23627.39458 20136.93456 23414.99746 279185.0615 21125.60891 14256.725 23092.3665 18312.28117 Triethanolamine 17223.92842 14763.75248 14661.96186 14573.9143 15796.60133 16006.98621 17467.98675 14542.28755 16081.11288 20134.3328 15927.13231 15720.63657 17531.0425 17360.35797 12550.32604 17169.15347 17312.69096 14829.63809 18398.27138 12768.30323 14292.94173 17467.20297 19880.36219 16875.63863 14248.42175 13237.39703 16939.15677 14952.14457 16258.36178 12944.39155 11637.30931 9161.860591 11652.30481 12643.57808 13602.14377 20463.3405 11228.64988 14344.25609 11319.90273 11011.77274 14445.95024 12375.13918 Pinacidil 134446.8309 121553.1513 120902.6043 124079.0637 124739.7982 127083.4246 247114.2628 233389.8402 89366.41026 78254.98695 109228.4447 158964.4773 129846.8629 112546.7987 163546.8949 93069.74616 165461.2782 76750.3647 90771.70358 176715.6196 135983.4594 137361.4768 178030.2037 100174.6828 193802.8994 239219.4719 118787.7886 243771.7056 214051.3557 169973.7027 150479.9192 212188.4397 152577.5575 227453.6704 219773.8939 144448.1894 142203.9554 151445.8901 93613.8 147601.0509 199551.7761 143830.4675 Phe-Asp 6457.09625 6171.788368 4457.183846 5451.233375 7388.165812 6066.2316 10447.99341 11939.19419 8461.881952 3481.362857 15152.18348 5528.676158 6219.8 4988.437333 2962.864 4070.347487 4047.751059 1981.956 7511.793069 7523.441313 3403.229529 6911.029656 6244.794636 3929.439684 8447.363167 6973.1425 9789.072777 9331.066714 4936.041667 6279.474167 5907.639318 8884.924211 6773.28 6036.0455 7013.632105 6386.088 6763.388062 6959.978656 7082.761904 7606.655965 9511.657045 5132.91125 Arg-Ser 24012.2802 25015.65885 21922.3422 21482.0658 24492.08185 29981.287 27139.26047 35868.03385 26868.7324 26790.66595 26867.4255 22833.37105 22135.635 37179.82019 30173.0582 46400.39762 28243.0989 71329.13308 40306.4475 34491.07153 33765.33815 29183.9103 26303.55319 22450.87342 18487.43495 14956.13314 18244.7381 18590.66195 17132.81414 14548.58971 14795.74784 19415.16633 13287.6336 13473.01072 24694.01467 16625.78265 16428.92995 20083.75737 16912.03365 14819.80063 17674.37685 16973.56005 Phe-Arg 18758.62154 20987.057 17295.2725 23902.87385 23485.932 28498.6026 8289.728792 11328.255 10879.57408 8092.540272 11156.03777 17486.99538 15106.9735 16086.35769 15743.33556 15882.13846 20213.88008 11766.79523 14711.86538 12217.22667 20991.525 15780.58192 20804.2835 18913.06667 38868.79311 46800.18644 22927.072 28974.34113 34882.60915 35534.5005 21354.10721 50430.65123 46977.25592 32219.45746 20773.98567 28731.61143 26272.464 16416.2364 23443.365 33127.48 23437.57173 33893.585 Arg-Phe 16805.18249 12238.07316 13724.46208 14898.96729 11676.66825 12785.07205 8049.537781 11391.01 9351.50354 7992.468613 9316.301431 11179.66486 10472.99607 7311.90781 8647.58 10291.67681 12839.6549 11558.84211 10923.493 9477.035751 10916.65336 9912.135132 12769.2825 9284.906667 27470.295 20231.7875 16905.44 18263.19695 15733.15731 17146.37647 14028.69967 23523.96222 21300.284 18030.47647 16620.46838 16666.91468 13520.6045 8568.036313 14968.21169 17653.471 15260.42009 19222.47588 Piracetam 9584.351875 6979.895 6788.361214 7339.526063 7968.1125 7575.053571 3979.076923 5605.9975 4166.650125 3631.333 9022.946531 6817.09875 5705.2185 4086.222429 5530.673077 6956.500417 8070.116762 9168.229714 6477.031385 3881.351077 6615.790588 4609.226286 5583.9798 6360.575444 11797.47692 11129.5857 11672.33379 9104.17 9727.453579 9600.527923 9020.807231 10472.42579 9194.799688 11469.38756 12813.85147 11718.59019 10199.89714 7680.576429 8345.452462 10248.54873 13576.63629 12032.39357 Retinene 40871.31734 33616.68154 34714.21034 29951.52845 32675.8483 31627.908 40601.55559 66263.88982 46918.85944 25314.68 22422.94379 43917.78488 40784.65322 36616.14239 40564.44507 32880.694 40194.71913 56198.90581 33036.89835 51370.84357 30606.16977 32396.14981 29576.183 37833.32376 29791.54956 26260.39681 32017.47357 24248.49665 34859.95644 25820.27661 14014.66708 24528.0162 29446.30078 29829.76319 33294.48369 30672.537 17323.49677 30576.94501 18617.14286 24661.82911 29162.01389 26707.36811 Carvone 17098.81974 18188.31213 17740.34087 16970.23923 16257.98385 16776.97252 14200.662 9410.23112 13934.13291 12124.42429 9498.038423 13349.62896 17263.19619 15118.17611 19438.40096 11559.9825 15671.90747 16901.09625 11021.82015 10783.8755 11028.08815 11558.41252 11241.38558 7708.776687 29465.10722 16060.1355 16790.71039 18818.10733 13383.092 10855.072 22065.05606 24463.88889 16642.11979 14019.09444 17834.29153 17066.10857 17915.82759 20803.97033 12796.68893 20656.89259 20519.936 21767.691 Pro-Trp 122399.423 120246.7246 108560.6686 130749.165 123597.5548 130676.1284 143065.5898 116629.7144 128228.0099 132323.607 147976.7025 98128.01635 109008.6619 153034.2499 107768.9085 164532.521 144901.0944 214536.8142 125788.5456 136737.1982 142956.3723 116726.0688 138239.8643 118142.3027 101194.2479 110870.496 148079.1096 115949.7055 143805.4716 139797.4169 127033.5596 111274.7545 111953.4735 93272.6148 112117.7579 102102.3393 138704.3568 140798.5917 137013.5737 103238.5157 101321.1606 111289.9442 Uridine 5'-monophosphate (UMP) 51324.9412 57755.16643 58745.99822 62339.01226 62648.56465 64779.1066 66022.616 57213.6205 57320.1798 48136.85474 53981.78285 48287.37789 47071.8786 52903.60375 51123.28877 94499.12032 87970.18615 86007.12659 72475.78567 63262.88489 74379.76915 54618.26295 81151.854 64799.70074 94337.1981 62499.838 62871.40143 73643.39267 81630.86341 76797.37375 62548.00332 73251.40353 98696.353 62803.03843 68827.18425 63252.8764 71782.0649 70879.52265 62613.97065 77855.98333 68904.1832 80311.4811 3'-O-methyluridine 10470.9444 9493.677779 10495.18845 12562.41914 10604.24419 12128.299 5451.192343 10506.16064 6387.498093 6425.180029 9159.654238 4823.464682 7488.0555 5795.049842 4517.134521 6517.354627 10556.63866 10219.96611 6017.180775 11055.04091 6163.810086 6170.365796 8330.838857 7751.099 22714.10635 15190.3044 21304.2084 23252.86035 14403.9164 21101.82355 19051.71572 8397.46215 27840.25043 19975.44225 16619.55114 14634.54586 23105.31719 16508.28474 18619.393 31154.27895 10680.86019 14727.64514 3.alpha.-Mannobiose 313314.4597 351350.2771 349671.2859 327691.0475 410263.3417 370825.433 773112.0616 390042.1954 607642.9994 494152.589 745590.3712 1418324.422 1231762.586 911579.2805 495429.5297 166148.786 198506.4709 153343.4054 191914.48 603616.9875 252890.131 631590.2131 991082.5106 145806.5222 270338.5142 115932.7215 175542.5354 390888.8856 134316.6558 152974.746 196375.942 241855.2367 303003.6862 129209.0244 218259.4999 139335.6989 294688.6478 122883.1547 84079.62154 93534.95569 190851.1503 86643.14492 p-Acetamidophenol (Acetaminophen, Tylenol) 31662.558 36536.76724 34430.26818 37711.48928 51442.58225 41245.90406 73666.64894 30177.25299 51679.35529 49183.77253 62915.43947 172389.5737 137452.5565 93455.72576 42270.39188 21867.0911 25697.02447 20622.07658 22281.00551 81138.60105 25284.09681 49600.88365 103308.5275 16515.49008 36425.58141 13364.34477 18207.32242 40262.82017 15690.81749 16727.89246 21448.04268 25869.438 36394.26544 13958.68522 30437.421 17196.43964 46418.5845 22504.72728 10290.93359 21619.38379 17024.81824 11148.72602 (-)-Usnic acid 3163.424211 2809.942222 2353.4901 2604.825 2830.974121 2122.28 1766.702667 2536.703333 2169.162 2423.060211 2705.436 1870.828516 1582.230981 2388.616667 2491.333333 3171.84 2681.215714 5098.136 2937.483333 2439.564258 3294.982857 2436.461182 2143.533333 2730.730591 2693.638025 1989.551667 1969.233636 2838.52425 1847.723502 1898.6814 2608.125 2479.946 1835.428088 1946.894167 1914.217094 1632.77861 2605.975714 1495.652 1383.8 2514.10351 2415.425 2725.655333 3',5'-Cyclic guanosine monophosphate 6318.659571 4908.525105 3843.036105 3710.786077 3248.358065 3456.271333 2825.04 3780.304 3078.153333 4306.136632 3881.160928 4139.723077 4646.436294 3526.413188 3827.811778 4148.031875 3972.357 3729.4348 4840.283333 4242.329333 3541.356 5177.518195 4676.630077 3535.301113 6081.565687 4158.217692 3515.75 4783.583647 3718.537985 3354.147765 4000.14 6779.165429 5504.279438 5239.566932 4708.1374 5174.982049 3567.7136 3017.812063 2937.2 3142.337143 5271.745667 3810.456 Lys-Asp 245233.3892 267297.6627 230294.7553 224792.4707 251950.4344 235409.1627 332196.2393 213862.0843 408117.1248 182977.8547 237175.1324 672194.9319 646013.829 411097.1733 365282.9404 502048.7525 456094.9955 605073.0561 271742.659 473158.0073 302913.6745 511243.8881 220072.5762 148636.0838 116519.6889 70263.9502 89925.57 105672.89 73488.88 85336.10105 72577.435 68152.516 54257.2728 75018.82132 105110.9325 145573.874 124310.758 155495.5909 45670.17 99476.458 101303.5041 58378.70289 Zidovudine 25601.14383 25841.13654 30432.00976 26936.77909 28616.60608 28930.09457 27356.92986 26532.23467 32729.03955 24836.787 24883.31457 39288.3067 25925.145 31858.02791 25727.63939 27902.42436 30666.85014 31830.81205 34502.64052 26182.90532 25847.99983 30148.4184 33381.78273 23758.702 40187.28648 28502.13043 49524.9187 43988.92767 54044.63827 28718.03363 31091.078 28790.097 37256.01 23717.45823 27237.86004 30714.02148 39168.69613 25698.13118 28768.99375 22248.11595 25382.43182 33017.61826 Phe-Tyr 11244.41693 13606.14058 11717.46883 14037.50763 9833.021813 10830.58667 115814.3405 101225.3407 11585.9316 118857.0139 127691.3406 5767.320077 14309.20174 7333.81335 6516.497 101987.4152 5933.616 87744.45742 121629.3079 3695.37145 125330.0961 131066.1015 1972.6902 132575.8044 25272.69833 32231.26988 13758.67077 18780.4435 12031.7632 16687.62595 12021.85762 20133.00989 17747.96561 19323.815 13875.25416 21340.43859 12505.36769 10209.55091 13360.22947 18178.63838 14644.60105 16720.929 Stearic acid 251869.6979 274596.6948 251465.6633 268665.0681 292816.732 269391.9102 278652.7244 273536.036 247264.2555 258945.0456 269361.527 602706.4338 269841.4761 239398.1608 273860.9096 226892.8891 287984.1426 236363.1177 251859.181 296699.3798 487226.2678 258314.0734 299305.3319 273523.5385 245681.3771 247598.9483 228097.1635 277055.5718 262430.0724 271403.031 279824.1469 258586.1051 625014.88 255139.5983 235555.8762 265680.841 292923.565 264422.0442 241753.8573 264396.522 243283.9157 264954.0355 Monomethyl glutaric acid 21420.19738 19313.99652 16001.5028 16497.34 17849.46635 14862.17654 13954.68317 42421.07467 23332.846 14895.895 14362.95429 13124.9625 18975.83608 17463.622 13827.98769 24128.88975 16461.885 37916.20525 26673.77012 19165.37167 35955.62647 15426.14571 18149.48692 19606.17533 9375.99425 12524.77286 8966.081611 5344.88 9259.333333 4293.304167 17104.645 20432.22608 7947.116667 12611.3295 4575.171562 10583.75744 21330.13556 13063.70738 16704.88285 12191.19231 19692.66667 8689.884778 N1,N12-Diacetylspermine 15731.59882 15786.25456 13477.75591 15029.09182 15446.24767 13940.205 10678.28409 12126.51893 11397.43391 12014.5755 14098.56869 10141.758 17132.58438 18218.71471 11846.11914 15707.9079 9445.326364 16753.00507 14836.06867 12059.80629 17264.25105 18974.135 15444.52833 14417.52257 22035.8718 20153.66182 18560.77722 19824.69647 15755.42677 13939.93954 14502.05332 16264.92685 17194.4565 17821.25714 13412.7441 15976.95406 15564.27273 13104.92535 18355.44894 22707.44471 18421.09506 18373.8142 Lavandulol 60470.815 55388.65713 53630.72 59167.34333 61824.81933 60678.47229 53541.71075 35530.79614 108231.7272 121777.5515 39733.19507 31140.05143 79877.89694 72230.41506 60256.90975 159584.7041 113529.8911 66483.16615 107982.2363 56005.7675 66039.70689 82217.0173 58840.04667 79473.42765 19528.50714 20817.405 29892.99333 13903.23857 17972.29688 19477.36154 16541.75 18039.58444 11514.99556 31851.41672 31552.39413 35820.25033 18517.32702 51007.61019 39875.05882 50325.60937 42505.655 36229.94222 2'-Deoxyadenosine 5'-monophosphate (dAMP) 42622.65769 49953.91111 40956.16737 36523.23524 35572.65819 36105.96765 36211.8518 43411.3818 50313.72306 49774.00129 80591.24063 23222.57064 44751.90918 76691.45678 54033.8855 94228.16376 38335.21753 49950.35576 90676.47671 35545.23893 113022.7313 63447.93656 40638.64613 56604.977 25595.2 22821.92308 30097.33106 31657.32469 6832.593421 16937.33262 17796.16429 34289.66118 21855.18123 23602.0235 36344.46476 22661.83793 20260.95377 20819.39577 27178.51871 17253.31033 40661.80994 19029.42277 Dextromethorphan 134994.212 143892.7356 143308.3839 132948.7209 145761.118 132540.1199 38419.0398 49638.98882 78355.657 68314.95141 93414.40849 79434.76063 160721.8057 134060.3023 89011.05188 105914.0706 230511.2968 177339.715 90246.51112 67510.74571 129834.1953 171319.7289 97428.01294 77835.81318 271533.304 234953.1167 226758.049 191696.8881 188177.4566 205893.7537 114042.8235 136805.4145 175022.718 149657.5105 94481.71182 162056.8974 147890.9654 82594.05694 144356.0139 93716.83059 150732.4226 100288.0818 Desipramine 40684.39917 38098.55272 39088.69094 41647.86811 43957.53558 45991.08643 43151.48153 43320.97 48149.785 38256.85118 52401.34744 47393.04267 34495.63112 45721.40444 43087.38144 80383.02078 49154.99474 48991.67458 47334.67221 54026.57765 65928.57803 41265.8608 55369.36957 47782.70117 47592.46439 35637.22265 38062.60033 43505.25606 46051.19264 37402.84644 26298.69864 42857.7135 38460.62183 32649.93465 55286.19954 37367.17422 39421.77917 60223.416 27574.86425 26329.52448 51497.30106 46774.3935 Arecoline 15609.32211 16558.055 17673.24188 15616.99847 15590.42547 15678.70535 14274.86151 12406.23015 9271.00725 7486.46265 9045.344815 11608.72726 16001.6967 15708.17671 10910.60375 12613.92259 11811.00005 18435.29321 20022.44523 7610.4926 15232.28355 19585.20785 13502.6325 13690.45935 31318.24955 32444.68389 22711.31789 17304.924 25361.61515 23019.02 9195.07544 15665.7207 17742.21611 18114.362 14196.01611 15648.6535 12141.35616 8765.685611 20579.03511 18514.62842 16102.12 14378.64916 Lys-Trp 3612.231111 3706.794 3034.5155 4161.245013 3265.057273 2975.708333 1691.703 3537.312512 3482.300018 3865.264941 5036.015167 2891.840326 3439.378574 4468.839111 1786.466667 4613.556281 4599.7229 4625.521 4459.729589 4420.894775 2978.612 2246.428571 4255.258649 1550.92 5317.294789 6519.706837 5264.44125 5749.734833 5134.1445 5149.181 4671.944846 3960.603369 3278.052 5338.546925 4557.4491 2865.765 4059.226667 4928.571357 5553.445071 2189.941667 3459.236364 4323.095909 (-)-Medicarpin 16193.57406 12955.53664 12968.55434 11467.02743 12869.52984 13346.89607 12002.78261 14813.81638 13705.20295 14258.20826 12678.76556 11150.97478 15468.87925 13333.19258 12214.17526 14104.59817 13632.996 17728.55346 12507.786 13695.87263 13855.52955 12232.05199 12809.4689 13675.74422 35922.1029 13560.88369 20311.42717 14561.8618 13101.54342 15962.49584 14972.62117 16647.19277 15249.27719 15000.1744 17830.30575 13012.45476 15972.40706 15795.78818 15611.22331 14643.94974 15386.08161 17817.96937 Lomefloxacin 29146.21774 29938.08217 25596.621 28935.82488 28088.36965 25573.93229 10095.72965 14959.82928 17348.40486 19663.18486 15192.43733 15422.37863 33111.33333 27995.13955 20267.60165 33494.66673 20474.3976 33444.648 28661.77305 15757.76325 34847.26404 31045.51244 19288.34607 22758.49526 36196.19524 25565.28343 42060.84895 31045.57408 33812.765 26860.49333 21274.70951 24699.94 24398.46901 24192.01029 17488.17557 23269.91296 23861.5538 16952.22253 24499.91664 19411.5911 28338.65076 24744.47465 Phosphoglycolic acid 6061.1381 7021.755158 5920.602947 6972.48805 6442.9365 7856.3331 8199.345 16273.809 4522.664235 4374.876048 6054.912143 6718.605048 4745.763286 5387.4106 5536.884474 8043.50621 7064.146917 9627.667895 6729.545238 7814.945333 6272.170267 6953.459126 10973.40675 5584.590522 12790.0818 13367.83916 9502.090848 15879.23916 17324.30564 14859.37715 9006.974182 13566.4503 18434.1924 11472.41857 10510.79105 8158.108571 9923.767 11477.19431 6338.697 5011.172571 7561.189333 8232.156 Triflupromazine 5435.907241 6140.450556 5379.829316 5349.101 5299.8141 4780.826111 2568.515777 3869.305288 445.3914 3984.296 3870.49156 6425.101534 4263.400415 4686.107063 4176.598281 7357.842199 8202.432889 5198.751765 8615.733647 4700.021676 3496.89778 5870.238181 7798.168421 3830.851768 12471.165 6464.121222 4165.113922 6121.93529 4860.872082 3408.789436 4128.623765 6516.965609 5808.431333 6737.534 5772.58667 7122.325302 5000.798956 3751.439107 3978.755103 3155.571429 6306.748196 4659.715455 Oxaprozin 33314.37136 33694.53722 31635.65644 34406.47467 37192.44335 39074.67025 45343.8358 40516.8391 63627.58783 71542.88158 63977.31878 26439.53333 22493.11853 28779.37412 23597.44217 84404.93264 56834.067 59761.96757 46259.31406 43429.112 25568.197 22803.29596 40000.21553 23992.197 36556.2906 33389.1955 44999.568 43748.05941 55848.99744 35105.20631 32689.35663 25561.06971 24665.88386 24392.03968 21503.3695 31209.32482 27899.106 30559.98458 47163.5985 19129.98294 24963.77211 21775.22967 Nicotinate D-ribonucleotide 3123.780353 3894.056882 3048.236471 3225.330588 3607.007882 2967.814286 3544.898 6665.329765 2945.383071 2386.104329 3191.283333 4455.469235 3495.1824 3786.1497 2655.601421 7952.699 5872.11025 5954.863444 6531.564429 3082.53295 4655.798095 4535.3294 4547.072667 4139.833654 4269.189867 3647.658462 4049.215696 3969.83345 4019.085933 4443.854188 1974.456 2815.631929 2886.160385 3130.05 2903.923433 2274.292501 3869.997316 2213.280444 2964.258 3372.0597 3674.157143 3034.710929 Primaquine 43908.49667 34731.47618 37321.06909 27475.2786 26140.56 30067.2 20696.06 51358.84889 22076.53833 25478.76667 31703.43 23282.76 23814.18769 29891.29491 23270.35077 40739.34273 30445.65833 33286.52 48468.186 22119.3 39911.94946 38753.823 32412.72273 33587.52 33569.004 30760.6455 29406.29111 27847.39615 32372.76 23370.30889 20152.86556 28224.76 20287.46444 25537.824 35157.633 24359.86 27739.7345 32338.29938 22876.06333 30746.88909 29797.17846 31029.93143 Phe-Glu 18620.22742 18231.92337 18302.51219 18933.631 17287.96835 18971.9684 11453.03603 8660.03775 17190.5379 9330.251684 9734.092667 8070.388 13168.13353 28337.76018 13582.62094 26858.20555 11020.32667 25899.7284 20089.9631 19205.66699 24578.51671 18093.3984 11717.97045 15021.12612 13142.77502 12920.22158 20818.59922 12255.325 14299.364 9512.823158 10433.32686 12611.99815 13307.21175 10793.55 11749.40801 9199.95492 10208.0616 10029.53429 17068.81506 9724.119619 8460.833368 10035.02257 His-Tyr 23105.58833 23511.47224 25450.99179 21257.40575 21163.68707 23862.71766 18212.51043 7863.065625 17525.05433 19476.20542 17620.65095 21509.42006 9232.5191 11958.94374 28182.28764 20312.238 21255.34498 43057.686 40901.40293 22972.00763 13735.05545 15252.24417 15373.32238 37902.12769 38076.51974 11919.6 29018.97366 36595.66042 24759.6531 54708.40013 24952.67791 15071.76727 23583.03168 20197.90006 35056.567 16681.58523 26897.04316 15140.1275 79361.7022 38711.7445 11687.91 25832.12452 Arg-Thr 5826.45525 4885.619684 5012.125714 5525.7028 5229.795556 5205.389211 5642.253486 4962.834882 4533.360466 9144.657 3248.468385 3749.174471 4022.387833 4110.289424 4461.679979 4889.768478 3800.911499 4250.939818 5928.68875 4978.566357 4930.33245 4244.844588 4646.157011 4842.613033 22455.21035 7444.685471 11526.35645 7559.331 5104.623529 4074.722056 5004.815 5001.225939 3974.590929 6240.223946 4332.3 6757.891158 7578.117412 4519.359111 7024.538333 6151.99 4137.12 4278.391875 Pargyline 10706.07233 8259.570308 8335.878111 9325.80681 10770.02957 10489.46196 24963.74031 14309.88061 29194.80458 15252.84632 28213.237 31650.19973 20386.94549 26221.429 31382.3925 21057.02761 36327.29644 28981.00512 17576.17278 41021.08438 27546.9088 27563.62 30905.82 29720.67283 11046.81463 15080.46941 7779.708667 10312.15714 16481.67063 27598.18833 11615.01533 12555.43853 17687.74154 12008.45922 17376.12579 13817.50219 16089.776 16917.78256 14164.82021 15160.83626 14481.156 18229.70427 Trimeprazine 46396.80707 54141.10611 64300.18357 54116.87383 61423.839 71568.37846 56455.802 30313.816 53560.87477 59996.88536 42536.48627 47878.31819 44134.16269 65807.43264 62853.87544 94047.3828 57486.975 78927.88058 57849.93516 79851.82708 97929.7495 58639.65713 54170.4239 83047.03421 33663.42554 50282.74189 40860.10144 49615.11774 30385.40304 28758.97164 59579.21487 45907.03465 45488.55564 45229.89031 50382.9 69476.68421 45974.16541 68812.05633 78695.32786 66354.7376 51971.89392 55070.208 Mebendazole 14894.36286 8781.384468 11463.48008 7923.417862 11432.02033 6474.08 4954.008499 11874.8628 9615.527158 6130.454262 6636.3625 4810.518929 6536.297143 9522.772998 8330.964284 8491.2885 7146.264 9647.205333 16226.4615 6460.376948 8157.292541 7767.531818 5128.56 8718.626423 12435.70669 9587.903769 9747.6072 10913.53205 8874.888487 10128.83624 8732.5465 8229.411519 6583.59 9490.368607 9259.795444 6187.958 12162.65367 10557.94275 8719.586859 4041.1378 8192.4525 9545.049905 Prunasin 52201.23963 54391.1044 49622.51495 58682.53424 55777.797 65819.56876 49413.93167 68382.84495 51574.09632 52692.35484 58302.36 56033.43661 62638.72776 80800.31873 47509.51552 41732.53633 54401.16512 51722.97416 45242.08704 50385.33984 65924.2962 38176.21278 84012.17226 69799.87133 58168.095 75376.482 75775.55294 70414.07519 82357.43872 80098.24831 71079.60538 74467.76325 72999.69477 78793.02182 64671.08 75983.07169 73273.69112 62207.74728 58449.8145 57251.94744 78351.6534 62596.15656 Arg-Tyr 12837.31873 23154.08624 24825.97186 20396.28233 28626.11611 20332.79861 27105.2813 21961.5177 21901.44037 15149.60473 21533.51501 28376.4608 16495.15594 26219.65957 23344.58301 23885.79656 32275.18859 21790.43167 24029.39006 21683.05594 22955.75494 22793.91839 22383.4555 23323.3202 21138.14392 22329.53685 16191.49594 23202.4384 25127.69422 18603.71557 25255.51157 24340.87388 18674.42633 20939.4196 29081.67141 24815.04327 32385.18243 20321.38969 21837.64359 22241.56591 24580.03242 26276.49185 Jasmine lactone 52051.12531 53149.752 55943.75732 55321.63363 92882.74253 70276.89429 43531.21618 24001.08537 75628.8113 55839.08675 31953.14242 41180.8727 118978.5733 121831.9504 44237.98659 99359.47845 50539.61805 90472.68823 72632.99527 85866.35369 165360.3496 157137.59 57335.7353 112255.5073 14578.19092 32187.93647 74982.72722 23509.5135 28334.62726 40856.305 25426.04752 30051.75787 26614.84752 35088.09656 40156.79197 47433.72153 30151.93377 34122.17659 73905.366 32662.2676 80642.83464 28816.0251 (2E,6E)-Farnesol 62010.35305 58109.19435 51133.14 69970.35936 60884.66571 57457.414 41944.24488 112616.0614 73791.6975 60643.38894 174018.9001 73550.35652 72864.95914 52451.60312 72549.11714 74297.99357 79797.68062 88161.86522 95391.506 133323.1258 134849.8101 108060.3374 77329.797 108257.6106 21154.43944 29768.29498 51928.94042 26972.48615 84346.46918 92907.40752 20758.80613 29502.52758 32790.84148 26698.22425 40357.7222 35271.18 44300.88458 46560.63658 40072.86963 51232.51549 37052.70249 37116.34455 Erucamide 21693.09123 15688.61538 19116.40764 16702.6725 18063.99459 16176.99385 29356.9822 22060.7179 31588.2188 21651.6876 48104.325 53818.57948 16374.81356 27102.44631 55686.91182 36492.19333 49786.81403 137975.3358 16499.39064 33474.62433 53334.67913 24794.14182 53211.71724 67515.766 29829.62706 48873.56947 16815.58244 14046.81847 40679.22589 44540.97867 40785.24633 29919.41944 95769.5986 24473.2235 29618.40517 18065.69423 61070.634 37154.67116 32187.95124 131364.6973 47181.16667 26150.71846 D-Sorbitol 6-phosphate 19022.57241 10367.25896 18432.74809 14222.69948 19325.74127 17041.66867 12161.88347 12437.17944 16411.61737 8685.912 9279.64 14413.25525 11481.66667 9299.701059 8017.465625 7548.064875 7432.180765 10831.23883 6996.7075 12943.62619 17827.27377 9841.367556 11798.514 15729.89538 33202.60102 21519.98842 18883.47067 35886.5991 19176.11589 22299.48948 4793.352 16607.26543 19738.40822 20622.46533 20058.83205 17138.81891 17662.16165 10325.96896 30291.6341 10717.46053 14009.58404 8436.728 Tyr-Pro 12597.51544 12460.62222 10127.13025 9951.018 11957.624 11109.736 3446.407405 5855.620645 5863.308936 6467.538938 6389.12 14082.01033 11754.5506 13078.29213 8108.6235 9391.026133 6670.591111 9650.822231 10636.60262 5535.826786 9587.733322 14343.36681 10987.34922 7743.550333 19003.13333 20763.81 14277.356 14726.3544 16946.50146 14934.98687 8337.189517 10595.286 10421.681 12745.48519 9003.68 13050.1448 11005.79429 9160.255136 16315.39171 9043.486833 14331.9218 9833.499188 Norepinephrine (noradrenaline) 6601.491547 4799.6214 5968.849909 3163.660457 4235.35925 4448.358 3173.811818 7493.201083 6498.042521 3676.0332 7604.026657 5209.634517 6195.633325 2181.608889 3264.442364 3379.95 3257.644 4664.082 6576.202401 5044.188606 6200.882023 4407.49525 5085.335062 2626.784 4572.92675 5660.082663 6619.283542 7311.984467 5786.085024 6431.806183 5710.408431 5640.769946 5750.796735 4759.67044 4367.2887 6240.058881 6579.18108 2001.551727 4607.982881 2887.776667 3723.4933 5448.326844 Arg-Cys 40196.2934 40375.70906 38647.92568 41151.4275 40403.67647 37181.57529 32046.68133 20291.24279 14136.892 27314.29337 14718.66667 15290.39054 14038.23529 41740.917 17429.2866 81248.00294 10056.27822 24386.66031 31172.436 26005.56111 75977.11117 15807.816 22476.006 12515.25 107302.7765 46117.60879 92090.195 90292.22216 57653.39907 27447.4 33619.474 61419.975 82523.9 56161.15875 41548.46333 48691.81419 19939.9144 35103.98206 31654.62933 20183.50481 170030.76 36239.42923 Lys-Lys 20431.18667 23550.23094 20489.80592 21908.67308 18814.65863 23828.1795 13882.623 8632.93225 15372.137 10566.73856 15076.29271 12875.91111 14589.52039 21488.24 14980.33244 21443.058 11202.575 44609.92265 12657.9375 18076.1 13409.28867 15357.00238 18633.15983 22682.33462 15690.68764 14556.07143 30156.92478 17847.33317 20431.73581 30301.65114 49639.82222 23141.374 23544.157 30164.31465 34443.2475 21304.7878 22708.33846 34941.76 33365.55971 36877.27272 32961.81 31223.97287 .gamma.-L-Glu-.epsilon.-L-Lys 2621.86 2393.301667 1817.71 3124.599727 2606.727778 2677.108571 762.45 1996.965 1847.839 6961.944175 2234.22 2940.07 2532.989625 1853.709091 5293.519442 4715.366455 2305.4269 3620.933636 4720.10968 1638.433333 2620.1 4134.985435 2948.666417 5768.678264 5582.341318 3854.6175 2575.3 3382.039385 5111.752727 4431.948385 3009.58352 3685.622417 4143.476615 5156.664286 2239.474091 3765.260583 3095.3314 2112.8926 3664.494 3868.432222 3872.83325 4560.675158 L-Saccharopine 4452.705833 6198.8389 4921.734125 4868.9 5030.41625 5216.045714 5079.060314 4349.255714 4836.716741 3809.951223 5688.042455 5295.714615 5732.851846 5009.4 3969.750333 6367.956071 5043.0492 3971.507556 5997.348777 2533.388 4363.1 4437.5472 4716.951 4570.088083 9624.909779 7662.32 5943.432918 8233.75634 8176.846077 8855.344929 7487.044464 7969.721863 8153.052417 6353.71 5464.1964 5761.0908 6948.69428 4103.390455 5694.145833 5702.274286 6167.902222 7342.763727 D-Maltose 9530.081667 10181.26272 10537.84667 10342.61694 12416.00737 10886.28182 18713.42278 22530.8 17320.21754 14911.25542 16857.23153 27317.94774 21465.78768 19902.3085 12957.50106 14173.19641 11660.00232 12994.494 13353.23432 18729.37037 12603.80333 15593.07861 19184.15232 13609.07553 8808.412615 5430.680777 6642.035092 8859.758824 6825.853864 6496.81133 6998.111928 8566.459137 8737.505859 6225.715239 9333.888538 7177.109993 11431.59158 7752.085927 5663.337575 5341.672092 7333.71833 6344.462869 Tryptamine 6557.109231 6674.35825 5445.496364 5561.827833 5963.466667 6717.3018 16600.52198 8140.219 26458.0494 17952.03955 6107.636093 4657.44125 4721.027769 8753.468111 28319.78949 5464.575 10703.32311 22131.22329 8088.899 29419.19639 5838.0489 5284.355643 6598.23513 36142.80657 4518.316688 5923.966667 5975.808824 36785.98272 5812.155556 6397.895786 4212.375 949.3771429 3587.59 5119.99075 9429.417538 9351.395364 7819.167778 7904.884214 6409.290833 10312.27626 8028.72 8924.932516 Deoxythymidine 5'-phosphate (dTMP) 106789.3188 87351.836 80577.66411 79060.69681 76640.95484 72435.06738 108877.319 171799.1988 56360.6855 62527.70584 75924.01563 102331.3906 105083.422 69837.27552 72263.47433 64698.97405 49485.88579 40169.66237 60176.93967 102985.8407 63916.91163 93261.35278 115085.4147 61477.65395 133374.5637 98928.0184 83374.88317 125821.8769 116546.9713 93161.06295 80735.01219 100800.4827 91821.744 117007.5162 89591.05074 83660.70905 80346.52326 89204.64858 54473.19505 54284.28311 85267.89917 82586.54762 Desoxypeganine 73917.52086 74824.75467 76004.32933 120694.4964 78720.43661 80941.97752 18601.88069 26606.97189 60630.738 28036.1555 39493.95246 79050.82205 62039.019 78526.5837 45459.766 75316.32 86145.41385 103472.2571 71315.38808 38664.10795 79265.28285 86337.08827 64321.40459 58685.76035 133487.8197 245163.3029 111244.7878 142997.265 119094.8876 146217.2946 51314.36161 72087.89052 91756.5979 69251.0883 54567.69654 104910.7149 99257.13668 50853.033 102187.9366 69025.89972 104471.7052 64507.99254 Oxyphencyclimine 36338.38104 23088.4 18121.34733 26738.88 19549.78875 28181.83786 31914.33379 17367.38889 13092.9258 34880.1053 15889.5175 15229.55923 39659.5148 33811.51843 17128.27869 30668.144 22346.66614 37609.00908 25117.92708 15629.075 37130.19917 34528.3245 25054.80606 23053.94744 46859.02118 43882.52867 34719.48375 32318.07069 39630.40853 28728.126 24311.89787 27842.46873 33142.00913 36867.62664 26824.20408 29133.575 30718.05429 19264.7 17332.28 35589.144 27059.123 20617.9084 9-cis-Retinal 11237.776 8790.982571 9725.224 9963.36 8764.01 9156.361143 22603.85688 10543.15385 29164.56857 11586.42 21710.77164 39781.751 23000.278 30827.72727 46089.54514 20218.07515 49648.155 37165.43825 19035.76543 35872.55583 47913.13632 32780.87845 35299.44758 37700.91714 5862.0672 21829.84435 12997.86869 12976.77202 13822.785 27971.33692 22249.136 16921.66667 31587.31818 8055.771429 17459.552 11474.025 17657.12143 42196.61233 20031.06486 58350.96 28603.8746 24653.706 Dihydrocapsaicin 18546.54376 14118.08322 15289.5 15227.60233 13820.77667 15130.04927 17182.50314 18036.81857 23647.97394 18989.847 15020.302 9846.950556 10351.1925 17120.66187 12288.94464 24920.6475 20121.74424 67531.035 23412.08912 13748.9625 14572.306 12508.644 13682.7864 10629.3345 8162.236333 9956.239125 15774.84961 5757.01 5430.271 14118.19242 9126.389125 9068.817915 7906.129412 14126.11416 17640.85779 8018.3925 15778.52846 15511.90968 9116.707692 9042.742769 10810.49657 6425.821111 2-Phenylbutyric acid 23632.30629 25914.50614 23311.76158 25050.94525 21657.57112 26014.66545 14695.92721 18142.01892 19405.28794 13659.62 17325.88823 19799.87405 13925.889 18575.24748 15580.16713 16251.39217 24237.124 51441.05308 26978.75165 21818.90667 17799.72692 17476.33014 11128.38308 23422.87037 133457.0193 37865.75029 20692.76059 16905.316 19706.93583 24050.60475 15068.38964 12453.7 8992.62 22022.3718 31744.608 17792.76408 27236.58353 28172.39245 24453.57536 31614.79647 25521.46567 32763.11519 Adenosine monophosphate (AMP) 173139.3162 162351.5482 148030.6274 163073.7026 147600.4281 151336.2572 187717.986 127198.1979 213094.7996 325381.6168 111721.2209 133638.5409 213714.0147 235749.1203 170703.7159 331429.0881 168078.3737 218474.5799 139667.7305 339198.9518 196999.8186 138375.0251 201014.4222 154028.8105 231143.3005 134492.8246 212654.5835 180498.9777 127151.6232 139595.4189 171713.003 160271.5958 202182.1515 138281.856 208062.81 166605.912 142604.3253 215347.5233 122510.775 123025.4751 193728.5633 174027.4157 N-Acetyl-D-lactosamine 9382.426286 7184.5025 8726.985 9396.4814 8129.562435 8230.150133 17388.16976 10532.617 12848.1 17163.24 21515.35342 14943.62829 13730.14 13512.77486 10785.66 9944.2224 12079.96031 5624.9318 9712.579154 8122.214 10235.1344 9329.601619 15912.82667 15287.037 7534.280625 6004.6604 6568.143899 7565.833429 7476.237692 7794.604125 3893.604059 6873.370605 7334.889265 5881.625714 3703.408057 6576.077857 5747.1888 4547.517824 5720.024143 3460.684932 4017.040083 4000.421317 Etodolac 11788.82178 11194.64317 14228.94628 9932.006889 11183.02316 15157.90015 6611.116737 7936.525158 9254.387368 8331.5025 6965.04515 4532.478714 12964.03367 10538.92156 5793.92 13055.31986 7410.076174 11718.52714 12956.10857 6008.027421 9102.913083 10968.02931 7667.067513 11065.44183 16898.3752 19876.0415 18045.15016 14847.43582 15284.31164 11657.74054 9236.424316 9565.714286 11385.30669 9700.496471 8556.202286 9967.51325 3439.859333 8988.650633 10694.66735 10589.7176 13174.34905 11953.83668 Inosine 5'-monophosphate (IMP) 7626.2975 7878.491333 8460.293273 8613.2072 7505.731929 8722.142563 12858.85267 9109.49 10879.63027 9406.090286 7943.867 9801.4095 11570.74988 12383.36953 11455.114 13785.36467 10045.30106 6677.323 6590.898437 7242.24675 7717.01225 7549.375 11433.96547 9417.084444 16719.87485 7510.809067 7373.468 12370.25014 8592.317353 6191.1304 12509.53369 11881.12088 13232.88947 7659.265938 9590.714667 10853.37621 9111.816 10103.868 5856.7226 5926.178824 8489.233333 10311.894 Trp-Cys 6049.20888 5094.6214 4320.425625 4631.598696 4330.196105 5319.043871 3294.417577 3118.14 3010.635698 2303.269125 3492.491278 4694.838778 3037.940111 3927.425333 3957.98 7143.949231 8404.750162 6157.236333 8591.547833 3921.715059 5312.50687 5085.32635 5739.201 3410.732471 7111.962811 6084.964947 3378.964615 5158.617684 3625.93 3032.547133 2752.895111 4804.462824 4621.705429 6047.5205 5027.5995 7332.98872 5076.574863 3885.055308 3472.628625 4806.683658 5849.176 4144.356 Enalaprilat 8237.883204 7549.19779 7710.585602 9020.930444 7821.278778 8912.882045 8097.732 7249.368322 8037.220286 6807.299538 8559.573818 7536.235423 8419.096344 8813.458536 7896.731351 8357.563304 5002.828571 10021.284 5698.017231 9098.600625 7114.509202 5384.0925 8085.996643 6361.961944 7906.830392 7561.947751 9210.464579 8208.870598 10089.99079 7880.224579 12771.35444 7473.343384 8090.466517 5086.4372 7612.806729 7895.901004 9668.680166 8706.483637 6932.574722 7118.068305 7466.08318 10003.5668 Fisetin 78862.96321 60372.729 70704.90883 63579.36187 66973.72579 65186.07672 78567.3216 117305.9765 52583.83779 49621.10075 61081.11717 68729.64895 61220.94842 61115.50267 58691.73046 55748.81165 51902.95968 44703.27158 55252.52242 81480.93455 58751.1969 77485.3995 78341.76962 58911.51372 90206.01835 84909.07279 62640.7408 92658.46149 90811.272 79173.665 82674.45039 74201.06365 78045.25163 102389.0775 78574.74271 82315.5429 71498.18314 79923.55186 59651.60679 55603.90957 72701.61976 72325.71357 7-Methylxanthine 4752.846 5042.17875 4636.535773 4832.64 4632.068571 3822.132067 1663.964592 2471.8892 2484.710266 2215.023605 3549.326763 5110.259 2564.963778 2569.434019 2690.48027 2819.231689 4566.214929 2790.560667 4294.455438 1900.608 2384.057377 3839.975732 5407.470429 2689.201667 14186.87871 8493.848 3867.303846 5879.859 8171.230067 7052.308188 4476.796875 7204.539813 7170.269333 9196.656 7246.4098 11013.79731 4166.584813 3782.392714 3413.126667 7988.604 9729.148 8582.448 Meloxicam 267436.0463 256422.6212 264058.2639 268769.0476 268096.0273 263508.5937 281767.6841 322307.348 207980.8387 169232.8776 222944.9197 354474.0874 403221.3536 265390.9744 349823.6282 314070.6094 227745.6098 173571.1538 223606.1029 390661.6843 275572.4951 384934.7216 242586.8204 176567.0525 335841.3818 260216.66 312692.0038 349424.9319 303569.7639 266804.0031 267064 226372.0412 292352.6537 227079.3204 317824.6754 289468.9452 227314.6747 284871.772 238396.2752 193223.7793 287846.2129 255152.9278 Phe-Trp 8872.911765 7665.150833 7381.364846 7341.248333 9081.872037 7575.530368 6797.215312 9207.877516 7767.237934 9245.608206 3745.8156 5356 7857.1276 6790.752 6408.1266 10239.60602 5133.8 7758.469688 5161.932692 2620.063158 4325.442308 6943.977842 7081.676667 7672.422048 14176.6625 16985.77222 9821.309211 10759.3706 10338.36581 12533.91261 8043.764348 17240.91974 14282.75421 8273.010429 8264.6163 9687.515611 7366.201875 4188.6822 7439.96 10768.88894 8122.532 11798.53063 Retinol (Vitamin A) 12320.23462 11541.722 13126.029 10809.87944 12666.81073 11649.33194 8757.110909 9793.902857 12798.56771 7513.9442 15687.29518 6385.65875 6701.377111 6612.353846 14118.80721 11232.0329 7912.9098 9366.259692 9995.89 7012.7151 9069.996 14276.85786 11472.39314 11953.26439 10253.815 8731.625071 10195.2 10181.99325 8486.228625 6833.557813 9395.28 13672.29044 6871.483 10315.34444 10784.46429 13990.35989 6631.786667 8544.080533 7525.34475 7428.780947 9400.034286 11304.04504 Ajmalicine 19346.0612 19991.07692 17924.24306 20555.78175 17193.37556 17734.16314 5055.193 16011.05694 8823.334929 7030.758 8984.642727 18998.45583 12496.67465 12224.4792 11426.52109 25309.71115 28966.06764 16251.52091 33899.96667 13856.23385 9286.56 20262.83639 29218.55379 15970.34632 45437.49138 26956.75164 12774.174 21260.52646 20518.46 18816.04765 9665.6 23087.21814 21345.74725 26043.40328 27079.7135 29616.165 15343.01189 11680.2153 18510.60032 19013.1625 28981.52583 23039.856 Triadimefon 6841.329444 6645.64435 6403.261846 5999.451765 5922.224708 4681.836667 3281.486364 5562.296063 3604.148437 4937.934381 5853.519184 3155.743 5455.887871 4246.021778 3870.36 5650.443615 6725.12 4698.076313 5190.107462 2992.63875 2847.6552 4877.904 3648.359933 4210.0444 10495.02363 8257.473467 12955.50662 10225.46139 9204.876353 7359.200588 5088.564 8000.627778 8691.827765 5425.116667 6252.498 7953.8258 6871.684429 6941.511778 6093.035357 3975.976643 9049.8684 5797.7346 Lys-Phe 23369.73029 21858.25606 18325.23232 24256.07043 31015.36423 30527.40017 27187.05061 17323.34686 22246.04059 29643.92341 28730.58519 18444.08327 20592.64675 22144.12371 19682.50495 23875.84 20208.2553 40605.75571 25990.65566 33367.95776 27042.09225 28210.88074 26675.4246 21952.09705 21684.47259 23313.5364 32257.2821 28671.45785 26148.57379 36319.95146 26490.15286 29438.76817 22024.27114 28977.186 35620.97963 29635.851 27152.77821 23684.79867 32809.60583 30961.81459 23977.548 21848.9941 Ranitidine 40661.4516 31605.65 25760.526 31213.25594 28908.432 25347.63857 7649.308 34075.88212 16612.87241 7380.641212 8892.258067 28887.19773 22370.87682 11157.06125 17748.97235 23715.9106 31376.12938 9386.759882 34841.13387 12105.6674 18016.28 20629.25727 27699.29856 18210.605 56666.56364 48076.54972 37347.61365 28055.5425 31100.22656 20568.22424 20436.57215 62862.58471 33007.08494 30794.70561 10247.77311 27666.35018 32731.244 14472.42846 23979.40071 23734.45047 32405.70667 28123.452 Benomyl 14755.05231 9685.119722 9261.008 11835.446 7076.21 9780.36 3751.989 3360.737913 2707.18 4664.138025 6091.848192 1461.589869 5984.221737 6029.028889 2537.115684 5119.06 3602.99 8375.798766 3525.92745 4384.356911 4189.214686 6130.524455 8273.411942 6329.219583 12884.697 13927.242 21632.17117 10981.971 9687.9105 9597.07125 14909.14778 15764.453 11227.15822 12778.875 12029.9844 13287.99509 11388.923 9768.25 10890.18 14098.9595 14894.34154 13589.59864 Pregabalin 123762.5452 116179.061 115431.7723 118154.4178 109821.1728 106151.003 14976.61918 35218.56 33518.59252 38122.80392 37935.05257 52761.47888 116033.4782 150770.7349 51078.20614 118962.139 60825.2551 160995.4185 86700.62221 43917.244 148940.2057 229497.9991 74376.45021 74202.73169 228213.6625 235794.0555 171090.1753 153988.4755 151765.0926 106444.7804 63147.59277 98172.15123 90358.8882 139274.0007 74621.65403 123129.6289 100986.1089 66549.85838 141821.4844 99150.375 106352.8902 75629.11395 Deoxycholic acid 11232.72603 12919.88736 11574.19885 11406.19633 12781.27344 11349.53195 12929.19873 10737.04132 11808.09563 12139.94437 11594.05456 13855.04211 11803.4423 11722.68396 11743.28377 11013.09061 12182.6906 10619.97635 11810.72296 13298.45115 11404.16474 11749.4468 12760.15909 12128.714 11447.42571 12647.00872 12051.12399 11329.25696 12578.72788 13043.68842 11144.532 12397.913 11855.92234 11354.93637 11339.53922 10830.46722 13326.13936 12499.81387 11401.55056 13214.86467 11693.17156 11899.74841 N-Acetylglucosaminylasparagine 7725.12 7380.3825 6666.665714 8381.428889 8612.76 7843.1925 7053.817592 7546.95 7876.276125 5635.665875 8336.10525 5842.21 6045.3125 6925.835318 6920.6995 10863.23 8644.145143 10203.89429 7860.085714 7968.754667 7224.663091 5221.627875 8915.76075 8152.957778 7734.562222 11122.96175 11182.475 10085.45888 14176.48575 11984.47678 6873.73 6539.476667 7698.372222 9189.04 8101.952818 10900.4195 13659.66875 11804.57489 13784.15581 10107.49625 9654.73125 9480.045 Ile-Tyr 21364.52336 19160.0064 17044.4475 18528.80213 19936.0216 20992.0524 27413.76779 12063.69336 18425.37032 14977.314 19952.23228 16246.1637 13504.54219 24190.09 18218.553 40239.71423 87442.8895 19960.6765 14477.265 21823.5094 35156.1198 21866.2262 14948.94994 11928.5595 16172.43467 18997.48813 22498.20529 26620.73 20321.446 18835.87077 11136.50923 14377.11947 15211.39894 21047.61868 26810.02144 20540.78211 17917.94556 17870.96744 20340.97144 96468.9342 27554.85867 14956.19357 Norharmane 16392.71819 13871.30918 13973.09396 13457.63721 13825.4115 14600.64864 15568.28918 15988.074 12851.066 16000.63111 15361.34529 15394.24664 15646.22767 14480.77279 14157.53414 9680.81235 13658.49624 8105.076 12702.04093 11286.575 13112.64082 14684.83581 14445.32 13685.74845 12759.28938 11950.99785 11746.00482 14347.37227 14219.46495 11078.88739 11801.05262 13267.97167 11546.17475 13334.555 10727.65843 10805.83636 11171.24817 11224.27568 9716.451261 10422.81838 11874.5259 11767.48452 Methacholine 48215.39431 36780.09248 36722.05838 49810.84537 37937.23948 44226.91595 6498.155556 27985.12913 5544.162857 29376.13578 30091.62615 23017.20822 43369.33598 48419.02421 5635.2648 40227.55086 42432.17659 54350.47936 29850.46167 15933.8507 48228.34563 58569.068 43001.63624 36365.51775 70585.12407 4459.528929 44932.10764 2770.304 62319.47534 10635.401 31343.38176 42775.79511 4776.168 47747.08906 6139.553923 48272.69625 29736.03845 32342.738 38175.475 32410.08384 46070.21618 4966.02 Isomaltose 54829.64028 57032.8415 55047.42768 56079.64852 62912.91021 59063.16 112483.7621 105199.1844 64669.10143 53184.7096 94446.2484 132787.9274 94591.0466 107915.2031 81161.78533 57533.41475 50499.53692 32813.487 65026.88583 45727.48821 57455.97913 74280.70154 98026.60221 63646.64626 43120.41621 44608.62178 42256.94213 64072.08271 68481.19188 41474.56272 30465.2244 41449.14949 49760.97488 30923.11693 42724.31044 38727.47424 57672.32388 6861.855 32544.85796 28927.61244 46476.90016 25669.24432 D-Mannose 3058.849878 3694.748333 1952.416 3019.103256 3197.536667 2980.9835 3282.117653 3401.396228 2530.969 1450.700439 3735.037354 1462.31709 3045.26571 3000.452478 2969.039209 3292.554 3483.647467 4778.71 3566.893213 3206.856667 2521.098701 2138.975171 3638.0604 3981.365332 2828.75 4487.996796 3336.935 4090.886774 4637.942395 3633.7648 3905.85213 2803.115637 4003.376667 3478.856357 3474.804382 3340.133789 4112.307513 3722.516455 2952.218333 2967.820276 4232.674571 3258.349375 Arachidonoylglycine 6727.622 11106.378 14377.80294 16631.31237 14542.4262 14852.4975 12105.77438 8104.375 13283.8345 7253.812385 10226.48247 15084.14824 6397.785333 12783.00222 15857.29024 9646.3525 15149.47626 17734.34571 13797.59875 15733.11625 12542.97358 10692.76915 14234.24667 13367.56167 6527.653846 10436.871 7931.418349 10470.334 10661.49706 15297.83113 15577.18105 14792.42885 12874.72278 13712.21682 17087.66562 14347.8024 15724.08049 14921.7985 13942.24222 19494.266 15350.36611 14643.48366 sn-Glycerol 1-phosphate 3587.070286 4038.0096 5827.979523 4484.7294 4455.595385 4173.391933 1863.351429 3352.507065 3012.48 4015.896841 3359.839167 5551.99231 5682.743182 4286.977556 4198.796105 6728.791154 5562.153 7996.318333 3850.56 3936.64 5275.666667 5058.06125 5117.818085 3105.9288 8250.596619 7220.349333 5541.442 5993.37552 5226.338867 4356.586667 4410.426313 4358.858182 7602.184333 3414.3 3412.503181 3867.54819 5452.431615 4950.189194 5557.233 3891.51 4440.615941 4329.407 20-Hydroxyarachidonic acid 15961.16101 10237.22394 10457.41807 10791.43777 8443.683474 9159.845053 35386.5042 15609.77444 34330.53889 15608.8746 35337.84 45245.47713 29921.82188 28882.04907 50746.77667 26762.66518 43467.83833 40625.326 23126.19711 52927.35814 31584.46407 39439.08 37490.84 37803.6 12174.99214 16584.15345 7116.303333 7838.036 21955.905 25794.21 18628.5125 16606.98 18367.43118 14229.48168 17114.71667 14553.8 18134.69583 21997.86689 16824.9375 20463.255 20465.77293 18005.31767 Abacavir 2085.8565 1568.22375 1391.678167 1134.432 2110.591286 1569.666 1479.0594 1305.161841 2085.351054 1677.987295 657.992 1350.009786 1988.946533 1847.56 1556.584 1513.363636 2456.375385 1526.328 1428.868001 1362.405597 1818.298991 1611.36 960.8211667 1289.931592 2123.184 1701.717143 2278.85495 3397.996154 1178.544 1904.68 4021.817971 2500.56 2149.695 1869.6 1407.258 1802.036972 1653.717725 1872.45 2065.608978 1332.562634 1583.04 2219.175231 Quinaldic acid 25293.26718 27397.924 26017.05508 26999.29894 26119.82365 32129.41483 30990.44937 22880.22738 40355.07 32648.97422 40020.05688 20762.36292 19819.10057 36565.64567 14144.52217 21615.93133 30672.51255 52906.89486 26097.7894 24585.6825 25378.03027 36134.75071 33586.33728 25101.68683 25075.91017 18430.42539 19606.6912 18060.30545 25749.09857 28886.91467 26071.06577 15344.41789 15686.886 22398.17148 20025.68053 15414.44 20416.73967 23148.3441 17780.61 20961.38056 26656.16476 20396.76261 norpropoxyphene 12869.38435 11279.73 11066.587 12500.40222 12676.8938 13128.67562 9664.992748 10950.7373 11892.25274 9809.869507 10380.73586 7301.363786 11885.2543 13795.51845 10502.88806 14095.92452 11831.40178 13655.72241 11262.58782 12336.09821 11756.81253 11253.09131 11629.2668 10918.97582 11856.24743 11622.57243 12899.16337 11948.92288 13854.41972 13481.09307 11866.49713 11297.0325 15071.2275 12223.9022 11527.33668 10779.51176 10495.884 9673.317333 14757.589 12327.05818 12223.14034 11615.9307 10-Hydroxycamtothecin 3077.489381 3273.511364 1927.981588 3270.990617 1850.706625 2056.34625 1969.163696 2326.930559 2164.511149 2361.828465 2346.622353 1789.671295 2124.820404 2465.24292 2020.881856 2110.08 2950.8082 3716.795364 3467.206163 2423.969539 2256.477778 2703.046341 1762.6011 1881.812111 2492.067535 6705.26115 5341.87125 2779.743763 3768.09 4035.54 2551.137873 1148.268182 2441.888 3207.257143 4089.621176 2406.25225 2276.999235 3019.980786 8046.167632 2838.3245 3377.173226 2938.996923 Arg-Glu 2724.047308 2665.9875 1869.001818 2435.8 3358.637779 2547.822102 2404.982895 2682.910767 2638.309779 2399.270108 1939.398976 2299.5 2620.8 2054.910345 2904.045423 2187.897464 2422.815962 2616.633818 2818.074896 2344.024841 2902.562337 2384.690197 2687.928944 2606.443742 5014.89965 3124.107692 3596.22952 3311.344882 2424.230769 3662.046661 3188.3905 3944.931325 2883.375577 3769.889415 3109.417935 2524.583231 3629.716619 3098.830256 3348.276933 3064.136852 2501.524292 2670.593 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-Docosahexaenoic acid 27548.13012 26855.43542 27935.23371 26591.81568 24984.32432 21149.17243 47660.4616 47176.15189 51030.08083 48989.95088 47648.57967 11554.7168 19982.39294 21484.56833 22543.51 19731.01706 12732.27 28624.17282 27788.59524 11324.1194 43968.1889 26076.07376 14347.68 17336.64873 40318.42218 29297.98675 29316.46789 30563.35388 31799.87918 23272.25813 11698.95692 19370.22889 15220.4875 26204.4195 19139.8872 20698.40594 21353.71142 28712.33351 18900.78353 16333.46229 18234.8942 15126.28706 His-Phe 5183.616222 3476.015455 3743.478467 3664.672 3932.729444 3689.148579 4091.194 3376.730072 3150.883727 3857.2905 3921.385 4500.466667 3670.576714 3843.886 3551.739167 4776.329727 3806.912455 4694.816687 3690.633091 3589.132286 4335.676412 4422.185692 4472.066857 3573.12425 3732.847591 3498.422695 4225.825333 3321.087 3735.503529 4443.47608 4018.638296 3752.725714 3536.297294 3290.38324 3782.775235 3989.359731 3779.107692 3688.275625 3818.34375 3477.170057 3686.779412 3491.086941 beta-Octylglucoside 12670.31639 11657.35762 11234.39488 10829.9 11077.70935 10641.49333 2942.98 6534.604211 4343.136 4705.809515 5607.105438 12171.49631 7660.29816 8254.681158 8191.18496 14263.49715 22142.43604 10249.85072 18564.18514 9696.132056 5413.066056 9008.078357 18598.94333 6775.444 36585.23546 16166.89939 6699.558552 14633.88928 11833.86259 9840.915333 6707.8787 15798.67144 17015.37661 21404.19091 13103.52377 17276.6325 12569.26068 8182.468667 8286.40332 9983.978333 20367.40388 13805.86592 Eicosapentaenoic Acid ethyl ester 66627.47739 60375.098 65172.98332 57932.10056 61619.08183 54211.47138 122819.6529 134212.3708 111834.2312 88688.67063 110295.5 128194.3011 77130.36678 58960.05794 88549.40682 76304.34576 145324.5056 89941.2728 66210.93818 101160.662 70887.947 74238.28471 84804.01328 89340.514 33755.73294 41457.04258 42525.83207 31792.08488 91425.7935 78010.29 37730.51412 45551.738 54423.00482 35522.60862 53246.20244 46961.65916 46663.08258 37127.75474 50253.62667 42746.15182 36832.43541 57310.44326 N-Desmethylselegiline 11996.763 10853.89988 12626.64643 12888.79233 11791.69556 12489.33979 4154.192727 4458.255667 10607.26059 10648.83128 8370.625941 5545.668 11065.10462 8577.125682 7836.077118 7824.582563 3790.93 9532.530333 8970.016235 4522.2375 6721.191333 5142.857143 6049.446154 5024.066667 10892.32447 8769.5463 16976.89118 12084.3564 13582.72906 13023.1035 7789.987938 10556.28 12874.59596 13733.94938 7458.742308 9760.834222 11089.89306 10974.87794 11128.68333 10211.36667 15536.34129 13158.676 Fluoxetine 50265.8604 46343.86579 41012.93605 42175.05647 40999.81242 43276.88211 49521.59537 55951.5246 49584.78145 79135.90175 66770.89595 46970.18315 48991.7043 59390.68335 46979.602 70469.28205 63435.64939 68978.91 60192.23775 48979.75995 53681.3904 50981.54495 51594.05542 48990.762 34315.79235 35269.9425 47472.05565 30936.6321 35352.3768 31044.292 33776.58865 32996.64568 28323.1851 32726.45268 31802.84705 34753.38 40426.1769 36337.84047 39607.4585 31331.7758 35954.23924 33022.717 Methysergide 7775.432 8722.485714 12898.40363 6782.922882 6486.560669 8942.335327 5244.766009 7722.882076 3526.938738 8800.00452 4084.48 5313.038667 5919.490479 8931.569119 10049.05788 9243.999817 10177.0719 36530.94073 5661.739655 1619.426357 6894.698803 5198.799 5648.214 4347.376343 11837.62393 7724.765015 10373.37 5253.41486 6713.463249 8528.360917 5526.835903 6532.351031 4560.075174 4901.454 7373.352058 5454.9 9607.242541 5017.630083 22925.61833 8004.013079 4785.943857 4721.91 Compactin 130292.7413 150621.9856 149429.4775 124602.0304 144945.7168 132874.82 32493.12 69175.26125 130255.0041 61232.74667 80379.7242 121597.4462 155054.4421 172898.466 99294.23471 145520.0494 115601.0745 153459.3557 191358.6074 102629.5967 157194.8578 154244.427 110337.7641 116907.75 258705.578 186734.7991 189705.0193 175107.8058 216540.657 150968.8326 75774.08895 141384.7456 168048.6614 95296.7388 114828.8238 176283.1455 91182.78 75031.43547 102979.7894 79725.70543 90833.72589 87917.57581 Indoleacrylic acid 41099.03815 41691.87861 36769.41362 37001.77518 34105.94396 34172.26454 35569.03491 62920.58064 29233.03042 39832.71127 37902.78504 25421.5309 24026.89532 29167.10137 39659.81567 40916.40205 30840.85692 72694.48117 52495.20829 23315.00916 36609.65082 32394.71569 18626.89267 39774.10244 32105.78824 17089.64229 26040.26773 26029.12178 24291.36381 20986.87108 24377.74842 30797.94704 22114.55614 18757.76418 25487.28868 19158.048 19655.97554 18833.5714 23706.32756 26993.69192 27864.25109 30957.1465 (-)-Tylocrebrine 4191.285 5350.653643 4084.640437 3733.425 3547.577 4386.360125 2489.198486 2059.113333 4282.585567 3645.886371 3834.521259 4491.02 2748.386643 2757.931429 2811.399 2267.12 5128.472 3904.906667 5990.11 5472.260087 2564.293684 4225.615826 3913.559571 3769.677692 9522.1668 8210.233333 3376.224 4257.7836 4715.084 5419.5345 3383.9 4926.7114 4220.740222 5597.763188 4048.8234 4223.92 3679.5262 4228.49183 5103.064286 5686.448 4527.82308 3500.223333 Phenacetine 9278.385492 8835.31957 6717.216353 7768.723755 6513.137526 6593.72125 5057.735345 5510.021288 7263.905762 7112.610274 5509.488593 5375.232203 6224.462047 5983.802643 5762.391119 7132.593136 5825.460526 4968.4505 6575.314636 5360.911569 5986.169151 6565.48979 2474.1135 5623.990356 13447.707 1350.195833 12828.43058 10058.50195 9237.349909 10218.21 13928.29659 8919.964507 9872.278579 10260.24838 8628.4985 8551.910019 8496.939852 9247.612105 9258.860954 8944.499368 9957.717 8581.957415 Riboflavin 450874.6635 452815.8888 426360.0136 486483.4348 484199.8879 464370.7147 405329.6583 630324.2093 543807.1925 639118.2051 570402.315 311717.1961 283845.0481 430941.7632 579010.8412 812183.3888 531210.2087 1422850.202 986184.3709 499833 513708.3582 522204.1491 333097.0168 451472.1504 333713.8113 213975.4246 301020.5676 319311.4222 320073.4502 342785.1564 219458.9772 261476.0712 268942.4229 235211.2941 325157.3302 217652.1658 294631.3067 260536.1708 308318.4947 354076.6138 356802.854 398948.0003 Glycyl-L-leucine 5196.537886 2993.47 3573.157273 4500.600586 4266.702353 3627.16575 2474.88713 3044.112909 2893.07 2505.077113 3777.799309 3131.707364 4348.48528 3351.2661 2936.656015 4349.985725 4161.685799 5119.013333 4442.467677 3512.373704 3460.704 3747.011765 5205.100166 4169.968 11995.16494 9500.36575 7066.526 7381.777315 6441.186 4808.061818 4444.142294 5461.12 6145.854 4692.2575 4276.53463 5254.4538 3945.287663 4446.84561 4849.851168 3869.541818 5420.66775 4325.625 Pregnenolone 82004.38311 73340.63044 67486.692 66389.82044 62103.04911 60994.89152 148253.9511 103517.1636 138884.9662 108029.9936 158228.2613 161296.2558 111097.7937 102513.3821 134907.3526 117644.4263 182432.3175 190986.4147 88446.17053 156404.1573 113812.947 111484.7674 121962.9567 131298.6437 60924.1415 104185.3274 71295.65625 59001.99846 166575.2298 139222.9918 71187.25145 69337.52924 101171.086 73690.54176 91927.10917 102473.1695 138733.7763 120781.3936 109961.6225 100610.3362 76607.55468 99607.902 1-Salicylate glucuronide 23543.324 18587.988 18037.9004 21662.27408 20072.74409 19734.22154 26192.91737 42808.77176 16515.88283 13975.68132 19325.48267 23237.45958 22401.271 13590.66368 17204.8015 16774.41579 19138.90747 19790.86038 14322.61 14893.61256 14478.52421 17127.14383 35475.4791 14913.25643 97565.36589 51197.25688 46563.98216 72827.60184 50859.4101 47783.89044 33486.538 29359.22321 33518.63309 31601.80683 27961.65114 19952.322 36035.2385 25027.60287 15579.78958 17234.30541 19112.10333 27077.5678 Mefloquine 28422.842 26320.59294 26619.50139 41126.64 39506.07432 37633.64139 48336.91889 54008.07891 28330.80494 59414.49941 37636.92075 46016 43184.92747 28397.1545 38599.08835 30729.87844 28520.9418 46215.22955 86317.44099 32402.55663 41725.40974 27080.08633 29894.0246 30129.50419 36438.09257 23813.84313 34116.72453 23222.8872 39409.0143 26665.41414 33647.47455 30306.77194 22025.00157 30819.20775 31560.90178 38110.37552 36373.80656 34972.959 44380.55571 31395.60631 21623.68519 33735.76271 Nafcillin 19667.09562 18663.0557 16813.98422 19132.60982 18644.7232 15613.41329 19776.37893 15853.46696 17418.66467 22397.07489 23178.0142 15505.38452 20447.14528 23274.27197 18226.89657 19874.41845 21358.76379 21350.74643 21329.24895 22768.735 15565.01063 23857.58931 24872.36691 18300.93365 21417.39806 14142.95808 14503.95484 10526.9459 20108.56184 16711.22729 13768.20543 16004.78735 18226.24888 12438.20143 16954.84969 19184.13334 14137.14523 16160.19948 17384.57792 12282.79586 13064.37 14669.66408 Papaverine 24409.86302 18674.6742 19209.77722 18866.458 23083.40767 19788.35651 11622.94556 14973.86099 15023.29238 14990.16896 14500.935 17978.72493 33339.04449 31418.5447 25439.7263 14382.53892 16899.34765 24935.12082 19483.96184 12067.60038 20325.71331 18298.56478 28027.41653 21209.05283 29718.26685 38434.83777 29379.93019 30137.59543 21374.62787 28049.275 15852.5751 20851.1655 26787.51333 20147.8096 19005.86833 22090.22756 17875.64514 13483.59158 19783.13694 14164.94594 14737.1364 18187.16641 Progesterone 25454.23563 23290.3925 21733.27135 20704.76947 18863.73694 20295.52541 9439.44 16100.19623 17865.26793 16381.34506 14867.89118 16997.46985 18415.31611 15557.62011 14355.08022 21300.53061 20730.21979 25087.1684 18712.98947 15168.50986 15796.25195 18842.83384 13319.40932 12878.66407 25620.1978 18618.3638 30510.67832 23553.58522 21549.5335 19577.96622 24568.27579 24886.78817 24652.55088 21070.18773 30017.26777 21947.49167 15088.10478 22663.231 23025.66818 19344.50465 22920.126 23209.17953 Nateglinide 20275.26421 23583.027 23946.36857 22689.6815 23284.15032 26592.39357 27376.73926 31951.5763 36430.28656 36393.86692 33689.28991 28740.21967 34613.11292 33183.25092 34103.85435 29045.76013 24844.51157 27798.2985 26310.27368 22816.57125 28115.2138 27582.16825 29368.48229 27397.57369 24328.808 22743.21956 24813.12059 26947.52389 30837.26286 34414.05259 16225.57109 22345.485 26141.97518 21141.828 16766.801 29244.26395 28331.16394 11902.98706 25879.31905 10009.3827 18082.8544 23233.24157 24,25-Hydroxyvitamin D3 11021.75185 10762.0026 12252.45 13213.2825 11249.45455 11680.29123 33836.36187 12080.04371 14633.40334 2129.9432 21165.9215 22517.793 13860.25566 11939.91 22781.73176 15870.15507 19949.12979 170115.9612 10929.11779 21357.26301 6270.985 10907.34402 23159.21 9470.906667 10106.16 10937.36914 9806.767366 10076.51141 19835.84042 15282.31583 11019.282 9202.735 15592.5899 7687.033529 17767.9515 13415.26621 20050.777 19592.67122 10999.70182 19850.88157 17564.912 9402.422143 Alpha-D-Glucose 1,6-bisphosphate 2711.710882 3263.459471 2386.708188 1822.208571 2136.196462 1797.609 2147.5485 1550.319429 4679.976146 4367.856938 2188.657059 2192.706941 1934.665714 2333.104813 4578.863294 4884.913529 2648.081824 1488.19275 1822.210167 2988.556632 2353.935214 3544.394222 2446.765556 3638.1638 2208.560667 1718.188625 3638.952 1579.7794 1434.032308 1661.542542 2032.518647 2595.010588 2752.243969 3395.989538 2591.99 2723.010889 1920.660222 2582.978556 1869.462529 1856.654938 2486.536571 3525.740625 Famciclovir 9425.2704 10521.28321 8934.498571 8162.342417 12264.428 9579.127214 4371.217286 15917.22586 6574.2673 5905.786214 4356.273167 5937.903614 9220.694 12288.63246 8994.161176 8720.913273 9652.671 10779.966 8242.252353 7475.888769 6601.357167 13508.81286 6646.701818 9671.04 20510.8869 21667.96806 15753.79375 12588.534 14607.49453 11445.30844 8577.470333 12165.81867 12885.60923 16073.09237 7507.54125 10690.3848 8197.025429 7031.751563 8871.326882 9322.836789 11711.0322 10051.92545 7-Oxocholesterol 18802.90411 12286.408 13204.59243 12902.28514 14349.79274 13408.045 19947.40507 14159.04 13474.005 6211.52 10320.12062 76226.15 20736.28257 19081.71235 30887.33462 9349.058182 27060.38167 73258.50615 17076.31485 29350.38167 37405.41236 13811.4892 41198.22 45502.506 12697.81042 68864.9114 22449.47967 34010.67195 46470.6391 66349.93765 67691.83123 25675.53115 212233.8175 59668.22792 25665.9802 107413.7715 48860.34667 72925.45338 124126.7269 49187.13744 12553.80103 36919.43864 Pantoprazole 15212.67279 13343.2246 16344.92189 13403.495 11899.30581 17344.57323 12923.49164 19988.03829 9598.5552 13225.89013 11082.04314 20075.48141 12509.264 9812.541375 11835.06588 12885.03372 9735.0729 7565.676952 13177.80728 22017.53488 15132.10862 13210.76791 14155.89782 11062.6905 17904.06947 18770.72937 19015.82409 16441.43543 24474.30364 18001.58463 19407.9369 18080.34515 22122.93453 18319.002 13872.11526 20769.97252 14303.186 17113.1007 11514.17953 11987.0571 11729.08256 15593.66 S-Adenosyl-L-homocysteine 9801.862553 9299.311579 8561.017565 7728.9355 7068.925125 7365.54 4523.931909 8206.691889 7715.980118 6144.541722 7547.287935 9533.5911 5718.797846 15566.7288 10756.011 18231.37431 5192.814 4887.15 6962.388176 5761.548706 15448.45404 11580.08896 8209.635 9007.9926 6620.720077 11430.89754 4916.5872 9433.450195 7264.016364 6003.144 8875.842026 6365.032571 6406.737 7187.352083 18760.57855 7071.1545 6248.896 10202.20274 6156.54 5693.66 15964.33333 10764.27075 Propoxyphene 38607.4083 40556.22857 33276.77955 36818.5636 39754.18468 37701.27111 47920.52248 47798.11481 46261.49667 59446.6427 56356.7596 43576.5442 47980.88576 53444.40829 39104.91984 53749.6278 54601.2177 56650.134 53054.4519 53509.7477 40500.77717 42214.25525 56042.54067 49795.11315 27888.03015 34233.2575 38706.67424 26225.30839 31789.93584 31012.23764 27027.46915 38232.86966 25305.67557 30890.41011 28047.32392 32287.37831 39811.75975 29502.16389 49963.38415 27415.50594 47047.8985 29293.20947 Desmosterol 106590.816 68486.184 54373.31981 92467.217 85237.29747 81413.3529 133768.7973 168537.818 47850.32137 37844.09292 41158.07273 556841.5865 108542.3743 134853.5791 255518.8206 65375.96 261853.061 712019.772 71399.37 276728.9334 86420.9952 114175.6249 267089.6631 359293.7473 55310.4 524772.48 126475.6414 170047.0965 219178.866 372127.3173 359975.8036 172709.63 913752.1816 440066.4394 132214.9125 694121.9312 194752.3805 305213.6873 639088.2018 406269.9583 38365.40328 188687.386 D-Mannitol 107960.9745 99293.03463 103119.7376 109459.7051 96220.6644 101936.0714 51114.7444 57537.99779 49916.8229 70587.53025 44926.21895 63802.08274 68438.76 109819.1616 62114.37881 82807.9054 55247.91395 91701.12995 58196.71815 54755.08042 72794.106 54090.72405 62393.27836 61630.88853 146101.2378 88038.75837 118103.2623 102742.1408 87081.2912 126307.8781 121670.4585 160823.0051 134660.5802 82374.67658 159293.6024 68096.62445 103747.9183 131726.9775 90550.7231 92608.71244 168945.8636 232434.8545 (+)-Muscarine cation 45353.56455 33590.87133 41855.5262 41378.73948 44129.5465 40674.82122 41213.50151 41196.72971 35252.6313 36482.43562 39872.53455 48047.24505 40125.71639 43349.67329 42912.97968 40650.62052 43861.8197 33605.53709 47191.93913 39949.80809 33210.83536 47508.47996 41066.69986 42936.51417 39194.14853 32309.59924 54674.98912 33390.73935 60658.424 24728.63853 72859.56777 40745.26507 32537.00209 32257.0325 31089.19065 29037.172 41661.133 28867.41521 40289.68906 38018.23612 38006.56765 38733.41952 Trimethobenzamide 40135.60493 37256.81353 39821.73171 35003.96136 35456.06675 36332.82333 11700.52632 10002.70215 16336.30655 15032.50994 11611.35082 20846.18246 32822.46 40402.08 22027.04167 40156.04918 22666.78273 54008.25587 47884.94032 17547.11721 48536.88182 47225.5 28002.834 28539.6055 47997.67689 53271.292 81615.91294 42512.96636 65215.64604 36571.392 21249.509 22115.145 31023.6465 44217.5414 22451.8 37861.5 46505.2075 30436.55368 55398.60343 36017.62967 37586.35822 22195.062 Adenosine 2',3'-cyclic monophosphate 16261.5809 13488.21911 13233.59279 17538.495 15298.73143 17509.75429 5228.96875 5469.314667 4580.4 3726.161538 6049.773333 7366.871111 7135.664 7244.7966 4854.777778 2589.69625 6004.132 9579.526 3064.295545 5374.923923 7129.877125 4350.6375 7905.335778 8064.915222 24799.01745 30988.503 29245.5675 27980.15714 27270.45405 32983.53369 29760.01876 25361.55133 31480.11429 23279.624 22392.905 15961.368 24011.9 30078.4218 25431.6786 22847.09829 29976.14082 28676.52571 L-Aspartyl-L-phenylalanine 16385.57172 14936.87426 14392.1735 14476.37983 14313.53528 14189.12 3048.607059 11358.27102 2973.199133 4457.787389 6760.35505 3317.8878 3406.559 4257.24156 3455.726727 12202.177 4255.283905 9975.23175 7249.1256 2943.5134 2992.489167 7160.567571 4133.992 1986.884667 11958.75417 7004.006571 9757.714353 17430.38325 10448.7988 9419.201667 12799.11627 6289.006462 9414.450783 28170.99148 15616.67545 50142.98511 76851.7515 29732.18613 14537.06976 10685.19214 10415.09113 15253.34747 Vitamin D2 (Ergocalciferol) 11187.0225 7280.657357 7102.91568 8297.884615 9097.92 8207.596571 15348.9074 14670.46429 15353.73458 5461.598133 5371.51 39320 7840.90875 9210.958769 19382.61 6638.775 25977.00687 55138.15375 7936.426 27877.96219 8961.340818 9929.662448 22684.74776 39852.39662 6504.667813 35639.208 12684.66563 16376.23029 21017.27115 37081.01692 34142.9973 16939.27924 80076.526 35900.31113 13152.09 50604.9512 26432 34660.84028 41960.22524 39522.43273 11513.64224 20439.07694 S-Adenosylmethionine 61130.662 74628.67307 64383.63615 71879.49138 69343.73169 78642.01308 59500.191 52483.34067 59573.32311 56052.8696 66799.6438 48948.62592 48970.5015 82601.33109 56306.7078 109931.7791 88039.22065 93116.69965 92733.93967 81643.20993 81399.6629 46519.94412 62580.994 69478.21246 66641.34952 70309.61423 56358.97433 54713.55327 75789.41775 79720.80425 66199.55685 61700.60638 66360.56179 72519.58593 86673.184 66408.90633 76771.87093 112187.1507 84885.8836 79371.96667 71180.97476 89115.86963 L-Palmitoylcarnitine 1672048.197 1730620.055 1750667.614 1699461.017 1673661.931 1694250.457 1638640.78 1283713.324 2600920.263 2828216.111 1249050.708 669322.5139 1182806.083 2350314.497 1969291.412 4152916.213 2968033.223 3264639.418 3377936.355 2543079.846 2861319.951 2352593.996 1808979.016 1869890.902 673045.34 1289461.404 1175745.484 628225.8568 570824.2235 1009315.876 1166617.401 1232678.675 1128034.717 870005.6331 1344434.994 1112345.043 1376705.414 2426468.649 1511392.797 2600219.326 1765702.96 2567110.883 1H-Indole-3-propanoic acid 11374.66667 11349.936 10364.6962 11217.83294 11298.06335 10210.09824 14823.2435 17002.04214 13656.86232 16433.79389 17123.45395 8983.893333 10061.18153 9965.745882 9180.673667 19160.22706 18362.04016 12371.36526 19213.41268 12424.308 8840.32 8846.53 8950.455231 9478.590643 9120.824333 11788.98944 11447.92615 15280.6506 17426.808 9645.194188 10972.53111 12536.08389 12480.37059 8929.551375 8718.721471 11040.96033 8987.377 7967.330647 10539.534 7860.429833 12256.07526 13363.95733 RU-0211 5337.757143 6380.731 5173.622818 5688.308571 6952.861938 5950.737923 4286.365714 8419.638889 4433.36 3525.3966 5555.25 6113.378462 4742.6905 4676.373333 6217.5 7199.346154 7386.382769 4494.933333 5348.25 4543.836923 4425.5835 4664.361167 5597.93 7453.333333 5899.5 3960.411909 5171.912417 4032.2124 5330.1685 5678.708722 2473.832 4014.833333 4494.79875 2649.64975 3361.08 3903.623199 3281.474167 3162.261667 3221.157125 3106.342977 3748.335 3919.290294 Miconazole 26615.93693 23607.56235 20724.57231 22473.66554 22006.58994 19748.62 23635.70673 25959.833 17800.8625 16290.89231 18794.7006 30386.18546 25628.55923 24901.9056 23773.12 17348.05735 14273.275 13752.47627 17152.106 15258.75 20753.41408 23410.99175 23826.25385 23378.40047 25624.4985 24163.06492 27136.935 35058.177 23676.65333 24282.72 37780.88492 27735 34378.04496 22883.85565 18817.114 20232.51 23966.22604 20429.59725 21110.47146 19109.26413 30389.43233 30104.75 N-Carbamylglutamate 51472.7422 54462.40842 47109.2391 54104.44026 52251.90953 53118.21768 76599.10358 66846.00063 58196.13561 62300.77911 65191.80005 69357.64708 56924.36079 44059.118 50596.64421 64590.77739 57585.27053 54659.73015 51693.08405 72829.27011 39156.4131 48068.19725 71216.42447 46104.2815 67751.46442 57299.7793 80009.8585 79841.537 71648.07558 72164.92662 38383.54483 42834.10635 48546.26627 49982.15012 52451.44674 63991.66863 58291.44584 61817.98379 47527.273 31070.80553 43737.39789 41262.4816 Pro-Ser 7337.595375 5298.193333 7715.658462 6324.7874 5416.469167 5543.334571 5581.536706 7368.164533 6360.5175 4739.776364 6367.566808 5363.110313 9184.413 12228.85122 8432.578125 14087.4816 8285.238356 8478.02 10699.24563 6304.285333 5581.140214 12362.96467 4264.136 12490.27771 7309.485185 10407.40409 8395.141875 6999.2125 8275.51152 5978.2778 5511.149091 9137.21876 10895.79256 4329.149 4321.516667 9145.778595 11244.26913 9157.460042 7674.1938 2948.905556 5622.136941 8644.110435 Bestatin 42702.77689 26334.97125 32855.20727 25006.90127 22632.16945 17083.41875 39559.66195 77360.10692 32320.70116 37980.3362 30743.31472 18354.2106 27956.70788 14337.93205 22848.426 20083.269 28788.89402 16004.35086 24188.52695 31139.60135 12879.331 22130.976 18729.87645 23821.5863 34874.35036 13038.21462 21709.16838 24369.84466 17878.36177 16696.35757 22616.412 33046.21344 20403.99769 19412.87568 23700.18157 26190.53911 20524.71447 26039.32037 11969.61843 8764.477333 27241.14387 17527.56242 Neolinustatin 6192.8065 8776.370182 5407.095 4652.8055 4813.308727 6420.474296 4234.911682 4821.619333 3158.6892 4476.198772 3130.898 4592.541857 5238.04 4195.333333 3999.936 5018.195884 3724.734 5073.739417 4480.77175 3272.752625 2188.92 5615.236608 3848.290333 4032.398077 7268.111667 8647.57275 9282.536154 4924.586667 14262.30867 5926.095833 4413.177857 9579.286 7523.733846 7895.604286 4299.334615 8741.207435 7200.004395 7077.616667 5474.465143 5087.215618 6616.648751 3164.19675 Caffeine 7840.091667 6905.113 6802.38 3853.525 3967.732353 4478.041059 2411.393987 6300.886263 3639.791 4087.826436 5697.456 3019.721451 5623.479105 6111.715091 4837.753667 4245.35625 2651.519053 2692.137545 6573.5494 2925.484323 4599.356087 5938.100118 4704.404609 5124.397333 8432.749558 8167.336362 9782.832413 5975.979889 7545.791411 5132.343333 2765.000892 5370.580478 4511.7112 4121.657535 6895.244714 3379.201615 2780 4184.3928 3945.839333 2450.558 5822.948125 2315.94 Xanthurenic acid 68085.188 92774.08697 104330.4771 88395.05184 55394.30137 68815.00588 112532.1185 132455.574 109988.4564 130307.89 111304.283 115168.0916 108749.5702 58272.08615 93777.376 111085.5831 107850.7838 98080.74723 134350.1245 93529.31062 102896.9529 108361.2138 57396.00181 107970.5607 102942.9622 39928.80214 107854.0515 78665.7905 82024.02822 90596.64194 50668.42163 48308.86463 42958.67421 75040.20456 39817.71733 46405.62544 43917.65067 55556.87938 40352.82533 73118.98247 81263.7896 73951.7056 Stearoylcarnitine 247702.7014 248802.6 243572.5581 251057.2249 243173.498 244827.3005 94844.17133 87525 166256.884 176317.3433 108343.8346 71238.68253 127897.0506 208254.5916 173197.6667 664134.9836 720167.0823 652434.1633 467884.1265 387478.2474 463298.6129 371792.0847 336100.0295 386332.8 72781.10067 150281.8377 93565.54961 76501.36684 63337.50856 110539.5188 124125.5548 92401.79716 136432.8044 229519.4624 260408.2522 256588.3066 371789.0511 594232.4259 375712.533 728743.752 340500.4903 615339.5984 Cannabidiol 64369.54333 61050.63936 58327.43763 70558.38 62667.91812 62734.79274 68603.17994 65551.98075 55094.48468 32741.3295 46156.90588 45110.42977 66365.02625 46000.314 44203.195 47536.22285 69287.06306 54963.81663 37769.42247 61928.04947 34051.60235 46846.46181 53381.44529 40225.21722 133091.2252 113254.805 98597.66894 128183.4671 89465.96363 95664.8246 102439.4379 92548.3663 135893.3128 81791.12584 123044.3714 102206.136 99060.05765 108771.0479 57622.50669 53050.76931 68915.79179 89674.75984 Ibuprofen 11947.61333 12028.24277 13007.36889 12671.14275 13631.17538 12622.636 5218.7985 4814.317286 8315.494889 4361.497333 6590.656545 9020.69175 8706.092308 8906.348889 8354.425125 12622.64733 12951.4927 11538.778 12277.4925 9732.492 11589.94856 12212.21492 12410.80759 9341.515714 24873.34892 18016.33754 15830.90947 14143.39963 17750.259 18031.32308 10783.05882 15196.3 14667.04205 16047.59344 9695.918 14194.01923 13014.24 8426.37075 12394.18468 10865.38594 11788.052 10837.04923 Celastrol 10698.65556 13008.05829 8383.9805 8213.8665 9760.180533 8685.476182 14898.12692 8425.899462 12688.57288 8471.745333 14811.8971 20764.42167 10589.71875 9577.26875 12460.65692 14880.22893 27599.80022 21284.06047 6275.484742 25714.46406 11532.2687 12148.32837 16663.6665 15282.59495 11820.41375 14472.07533 10478.04789 14171.9231 15827.3496 25436.35757 23620.66282 14737.44533 28890.39845 14866.89078 17782.632 22750.578 20657.79077 28324.21626 21897.19032 16678.10947 13938.744 24299.99794 trans-Zeatin 22043.36829 25994.79757 21220.48893 35746.11409 25861.20305 21465.2835 10777.11847 11971.14281 17256.13095 13888.75863 15179.33264 14323.49768 25244.88659 21614.45681 15251.20248 18646.82286 12643.1546 15870.1325 14937.62225 11775.44143 13261.122 24187.34905 17756.1515 16249.26316 32587.53442 35055.62776 43620.03795 30992.75955 32846.362 31932.4448 12249.75747 18517.1251 18966.3009 17571.84433 15705.45568 22435.85544 15911.84647 17317.82459 23495.83435 23518.93191 22347.09 21440.14579 Propoxur 29076.02368 32047.9865 24479.37579 26397.09047 27663.71163 24212.52706 31132.72279 20734.194 24101.8734 19970.07483 33541.04732 32039.348 24906.05479 29714.48353 26749.5918 66707.76737 24022.83285 31172.435 40566.3027 37546.29337 33659.37047 25774.488 35835.7272 21219.149 35904.84231 40711.30958 33893.75876 35824.5831 30009.21037 34355.82742 22826.46302 22584.36032 35886.80789 39224.1575 35713.70916 30952.89735 28788.7855 26026.70675 25313.67789 21887.82282 42042.72088 28639.26047 Uridine 5'-diphosphate (UDP) 2766.392242 1901.91355 2089.720426 1607.7 1716.783535 1635.53025 541.1019 1594.058928 1037.23138 1060.323882 715.26 1417.131587 2589.888 1469.20806 1336.246512 1050.839237 1197.905904 1235.490692 1302.664483 1188.851257 1479.548408 1787.394567 1116.310827 2080.894473 4944.278348 2566.286167 3155.413412 2913.447706 2536.590765 2429.5446 4845.619333 3671.618048 2168.707 2856.325107 2784.032308 1905.385857 2277.07786 2250.32115 1736.626667 2813.256563 5323.581217 3524.576571 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 235616.37 260147.9389 400936.4684 242206.2844 403537.5934 370650.7479 256887.9069 664685.9432 314448.3276 200981.1232 471927.7671 226639.3014 408314.9478 444663.6371 418453.4245 553260.0678 590423.6647 223571.5624 534543.7824 211398.6263 501311.9679 485976.2969 389537.841 659452.9574 206557.907 187824.3164 172923.3686 133831.3789 226038.8048 364670.9667 96229.0882 174157.5943 296313.1195 166939.9037 104556.0214 109297.4 102815.7045 175692.814 92666.441 165200.0295 176488.2675 248768.71 Flavin mononucleotide (FMN) 12169.3248 12791.32647 12028.94156 13483.18195 12846.55645 14494.97806 13560.3594 15353.96867 13628.82581 12149.76947 13553.89324 14207.94995 17069.75735 21585.97222 15726.47125 20325.50244 15920.5053 25516.67569 19371.399 10515.18343 18349.91116 18690.49008 16188.78511 16287.02326 14069.555 12386.55937 13960.69829 13453.45817 13434.6002 13691.022 8185.262077 11259.38012 10774.209 11791.42233 11302.94681 9294.468286 11964.43993 8750.92 11325.10043 9869.402813 12302.29661 11461.94371 Val-Asn 14608.41231 16521.01133 14709.94233 17297.79576 16893.9985 17175.7365 388.088 8358.893033 11690.24219 10953.62787 11570.29866 11763.61219 16029.0021 32206.96939 8808.345813 33312.92337 12067.66457 38755.00812 12986.79667 10963.32242 37386.33395 46270.93542 3408.183333 14757.21188 22937.18053 31811.79356 21225.05438 19051.82767 15229.00963 8364.1364 9547.195361 6822.750538 8624.974118 11320.1352 10164.31475 12409.55889 9464.809789 10657.90251 12046.3014 11904.46421 10972.89502 6059.796842 Nalidixic acid 27644.72893 39011.35771 31012.68975 29800.65978 35896.52183 31993.19647 21245.74757 38736.57775 36782.207 39614.19913 46521.92551 18585.34773 18183.33362 20190.85294 23370.13181 41427.09838 52740.8828 55334.71106 33643.32267 38548.67518 30282.42133 27772.33372 39571.28472 60620.83522 22478.46062 29033.44364 33452.46834 23002.22756 48568.92 31135.75994 45072.237 31228.75993 15129.81427 46806.32433 30696.84552 59070.65559 51136.87923 46987.72589 54741.64696 27550.35744 32375.61231 37452.66467 1-Myristoyl-sn-glycero-3-phosphocholine 8155647.24 7453105.256 7975279.861 6926511.806 5991375.535 6202759.186 5883572.63 17493279.02 4469445.195 7422079.627 7047778.612 7472201.728 5501301.669 6026814.24 5027626.519 6876951.842 6456224.536 7901775.596 8450259.313 6399545.443 7338146.944 11910281.77 6071602.129 7295675.667 10200490.84 8942787.629 8198611.75 7546270.579 10960528.57 10884557.24 3813060.583 5743565.388 4762025.525 3846433.997 4274711.074 4819622.762 5928943.174 4555959.162 4057918.754 5499472.905 7609320.819 5495216.483 Lisinopril 4522.144114 4914.888672 3440.1675 3644.052188 4039.56781 3987.91 2325.736644 2693.501969 3356.686224 3085.841937 2927.415888 2491.517008 4540.873464 4653.745688 3163.5625 4786.5715 2821.261932 5199.955357 4329.749089 3847.562756 7236.810882 4094.1775 3323.199394 3034.264444 4408.896378 3691.751847 5175.183397 2372.084556 3391.035189 3105.367798 2951.067454 2267.744667 3246.367635 3493.803492 3024.231104 3395.179071 3406.057475 2676.061768 2613.020929 2918.286044 2885.545328 2613.933886 Terfenadine 20527.77706 22785.43618 22566.72071 21527.90495 25983.61439 35268.28603 33834.42244 17579.35716 36318.16208 21478.64937 21072.5586 21741.0411 20217.50726 15645.68556 20143.51144 22104.87563 27540.60395 25468.24913 19578.675 27160.54526 20106.7 19138.752 22368.5 25850.62883 23163.72906 26431.90929 22603.52647 22578.76347 23800.98594 30603.95147 23934.74211 26565.495 25609.94056 28535.97695 33058.57571 31502.76846 28408.52171 28397.21156 30002.76947 31862.19158 25122.96205 30834.83564 N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid [TES] 9755.299438 8332.178 9097.728678 9472.836641 12036.00613 11029.14585 15679.23417 22552.23667 1939.248 13128.01029 14197.51069 3217.262222 12697.15121 19017.91983 11230.92499 25296.015 14157.75124 21406.49858 13432.20581 8245.868538 15598.14232 13740.32787 13670.96067 13394.53088 18660.08621 13221.47463 15686.03145 18245.47052 13723.64667 21510.12342 12266.9175 14294.182 13292.80663 9325.921733 14259.2154 11537.467 13488.90625 9839.07 10252.5764 6037.843 11875.732 10793.6024 Verapamil 12411.88644 21501.17056 19195.99204 16381.09895 15924.23679 22406.2265 15248.16957 16040.5037 10396.6 16438.64092 10061.1186 5243.397647 13102.856 12488.94586 8659.805 21693.49103 26877.03986 16007.91333 19670.29457 12367.54258 23928.30097 27520.40708 11006.24246 8462.173 10495.14922 23116.23574 29398.99824 26362.6947 10452.81 13074.48889 21643.31885 13211.97374 8909.603727 18910.43423 14058.05911 21893.36455 26407.50534 23110.05499 8222.9 18703.40437 14494.77823 12203.9025 Ergothioneine 5305.2845 5536.767148 4567.963623 3136.81 3456.713 3552.166 2224.01456 4613.739854 4828.410728 4854.351446 4527.372986 3375.685991 4169.692738 5039.967524 3818.677148 3814.068875 4173.357462 6156.327273 5682.526286 3595.041337 6212.1902 5925.690192 4761.996094 6161.766144 4293.784773 5363.405223 5548.627857 5139.328525 4118 6146.246094 3594.943537 2845.849091 3438.058057 4403.381519 4954.127045 4832.396296 4690.957916 4566.328258 5110.58 6143.971771 5093.152435 4273.952 Cyclopamine 24119.65056 37639.87391 22353.82766 21215.47125 22031.14796 19578.66786 19301.17882 43340.02687 17187.96349 15522.39982 17320.39325 24515.6314 17228.23605 18855.72697 21194.74592 22483.53913 21198.69311 17500.33865 19459.58862 29673.94362 16905.58185 18460.43143 28376.44011 23713.72089 32529.1323 30775.9605 25532.78595 25149.54968 30732.13884 33539.86024 26395.62723 25200.19495 51623.16498 22028.19355 42126.3192 20271.69238 21180.096 18849.66948 21896.74486 43664.72649 23294.0456 45785.52648 gamma-Tocopherol 17643.35834 16126.376 10029.0816 14643.86563 15170.93808 12617.00232 15987.70432 29819.65694 39871.46548 40926.40449 14751.68728 3266.56 14174.69645 13760.2614 13872.34052 13422.79628 7930.717437 10969.96855 7560.828 15882.90997 16472.72265 2398.9625 14932.7695 13678.2742 16335.61193 13965.49967 7459.752857 16753.04541 14225.9552 18014.53095 15888.19152 2433.79 16501.64012 16335.31472 13521.33654 13857.65224 14067.81075 15278.91174 14715.49771 5852.947846 16074.55111 13722.88867 Taurolithocholic acid 28875.26861 44201.4106 43010.61944 45159.5249 65960.76303 40444.29888 12260.80663 15903.09126 17699.1833 17719.83375 22913.03033 28994.80228 32898.87699 36992.20918 26698.84727 68032.19716 31607.6171 50706.54707 42749.77504 25386.04354 38786.20562 55834.4927 33452.0996 33929.408 63673.5548 69580.03528 62109.99319 42934.08869 67699.88023 44710.12727 25413.47864 35021.865 48049.64504 53298.22674 33085.32675 41984.12803 74845.59 27464.26821 48412.99506 39817.437 30849.58229 35591.4419 gamma-Tocotrienol 23557.2802 21741.98268 19013.18667 18079.69069 17348.78429 23551.15022 27953.80008 15961.1688 19333.698 20385.75624 14169.89118 21122.4545 10575.4 19167.81989 23987.43433 53952.75467 9188.444133 20848.55015 18278.5 19772.12492 32682.89653 14418.51094 14350.6285 11230.4022 21742.8456 24066.32035 25085.29684 33699.5395 25957.04289 31215.7872 11796.52622 16420.33605 21988.94914 19167.98573 32747.59311 18699.08961 18295.13405 14330.27633 14773.17986 10455.8789 28795.60288 16510.06842 Cytidine 5'-diphosphocholine (CDP-choline) 64164.802 64508.32862 64414.3755 69884.36816 62114.7956 58791.02945 39439.13333 17720.4644 41293.508 32539.9275 37191.86625 28926.22165 19443.12113 42615.45437 35206.0135 170422.3824 99251.34143 76691.084 82759.34568 159942.53 102418.8067 57671.47744 88122.56544 65880.01733 32198.63281 35783.57873 23565.37376 37553.7285 38832.83063 48213.34729 35737.75265 30033.36832 42110.14764 80029.01645 123747.6935 88009.84072 93836.52991 128102.1863 75108.42812 84615.19383 96793.28678 104492.6814 1-Palmitoyl-sn-glycero-3-phosphocholine 13406264.1 14209177.09 12828344.52 12562700.74 12542009.82 11748460.63 9861062.227 19786956.28 11147237.68 10104871.75 18400472.6 13474758.82 11483017.17 14085021.18 13897607.63 17961689.09 20101721.78 13101845.97 20971739.14 10672674.13 18733380.21 18854742.58 13814864.8 22002190.48 7596326.83 6996138.895 7713931.829 6022512.466 9403043.51 6816926.388 4146923.179 5048176.03 5281292.232 3733576.975 7039020.779 8327313.3 4568756.851 6613220.9 6227053.847 5416305.302 5007569.467 6123877.761 1-Eicosatrienoyl-sn-glycero-3-phosphoethanolamine 122802.7278 129164.2007 121817.1992 93863.85 86576.19429 92160.82692 87006.057 115971.875 71958.71008 91205.60533 150046.1856 110734.1908 124370.2254 61642.55385 89796.01429 143458.5925 89614.64363 106992.0414 83965.97825 70671.94615 92208.70343 66075.4695 72545.13 130289.6975 111934.45 99054.16714 111165.9465 85501.30286 128018.6294 141481.1336 73553.08047 85785.366 93850.71986 51206.97 65062.1725 71254.15477 70307.1064 86294.1735 60874.41321 88763.64525 89884.92857 83087.60331 Leu-Ile 8271.855429 9060.397125 8800.136 8901.579393 8007.632 7725.4726 5521.9944 5305.608 5851.773333 6845.494615 5106.0046 5842.147207 4482.8 5480.4222 7065.208286 9259.4175 7637.705087 11131.60171 8811.739636 6674.900625 6997.19903 6209.259833 5505.846667 5931.680333 8134.408917 6389.461333 6929.509091 5450.502077 8541.838216 6656.225538 5336.14 6224.525385 6730.0848 7603.996077 10373.8138 10267.05637 7933.512067 8127.965625 9618.11448 4878.415 5879.759588 6402.424615 Cytidine 15712.65 15547.32876 11600.90211 9659.324 8995.261 8997.5685 6841.1325 41367.24359 5648.818818 20145.48117 6627.682389 8248.6285 3429.011867 3419.632333 6321.917511 30666.3645 12397.4868 41692.80923 35036.024 7500.423077 15836.87377 14639.07176 14322.49867 18396.52725 8500.815545 5531.418926 5909.561526 7163.561542 5603.719574 2836.765714 5719.369269 8137.425882 5110.522167 4576.834579 22736.49714 3071.358231 10126.48229 4704.774059 12795.28994 8344.658333 17183.33018 10031.94875 1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine 10657.20956 8149.320882 9125.767875 10994.8905 7772.609 7650.406714 4524.900619 10964.2505 10794.48544 7059.583636 7665.176929 9112.200818 10682.93333 11923.26587 11993.093 5775.84 12487.43967 17204.54086 13763.41571 13088.187 12680.6915 7782.466 8504.494625 10479.99636 6437.832 7077.871263 7314.211333 4520.054948 4604.314048 6292.125586 6879.181895 5674.789895 5033.854419 2571.885714 7218.346723 4173.793333 6292.295553 6111.208133 5879.762389 11710.87167 5568.589791 6139.365784 N-Palmitoylsphingosine 5981.902222 5502.171429 5431.634 4259.635 5297.3921 4439.316532 2955.734545 1896.388704 1799.025 2593.101438 2398.061538 1923.062857 3410.438313 3773.616667 2202.646938 2757.056667 5329.3335 3922.21875 4067.8155 3799.912308 2741.3575 2169.5126 2868.497778 5044.596154 3236.770833 1691.819231 2191.1125 2276.686529 1775.095 1844.791667 2553.84 2252.945571 2082.975167 4091.258556 4011.121091 3064.461333 2471.616667 2599.389083 3101.6475 3444.48 3005.934545 3182.608 Ile-Glu 12418.57176 9552.9735 11927.56688 12015.57418 13028.22388 15155.86727 14830.01317 9297.675588 13037.46735 12952.29529 11482.66253 14186.94489 12787.04471 13836.78638 13306.59368 11580.39793 13716.27144 11308.14241 10276.95981 12150.894 12005.04141 12756.46125 13898.54118 11353.97713 12578.06852 12139.84245 12199.02528 12236.7784 11910.05263 15039.34653 11762.93609 11841.84569 12580.19434 12267.47 7672.841062 11846.685 14330.51995 11533.10736 16314.12405 12310.4254 13441.658 10188.68941 Maltotriose 87546.36229 106731.3844 99235.31353 108049.7626 130128.8824 112522.8576 489547.527 274759.6421 157699.1152 116995.2136 186601.6703 376255.0815 256740.0519 254729.0515 304603.626 96697.47078 177196.1809 62371.65176 178705.4469 113171.7994 174502.7955 347472.0346 234325.7644 137542.9977 224700.0079 103424.3094 75485.79667 119826.082 146684.0683 125598.8401 58632.58888 165370.9268 91061.02547 52420.08486 182887.4734 118839.2361 132873.2696 51313.06624 73933.05102 37802.79139 118919.482 77511.46126 1-Stearoyl-sn-glycerol 3-phosphocholine 1596618.738 1662816.642 1597160.104 1665518.206 1695454.684 1685232.806 1677883.656 1951406.353 1428549.037 1650590.536 1894083.993 1804838.78 1375863.107 1411566.013 1366490.415 1705835.053 1740222.406 2371016.389 3972428.531 1593794.733 1384577.071 1378450.938 1553958.7 1635675.037 1476448.442 1362892.456 1607306.92 1303767.968 1948334.093 1723114.204 1055363.553 1453640.489 1393722.441 751931.86 931605.972 1118946.123 1250709.259 1324553.596 1151142.056 1290663.85 1422874.445 1422296.387 Lyso-PAF C-18 25647.03235 24160.4505 33254.90259 25408.71212 26622.56647 25784.509 29371.15 46970.94811 29552.66382 37001.344 24391.89878 50455.25971 36007.43679 46079.05511 28688.96941 25374.51047 31145.73 91378.95557 29865.16 49286.49512 36148.572 28014.26816 50982.86674 30128.78924 38713.04928 45912.15328 35729.16612 24055.74328 49985.5395 50818.78588 68034.77058 31158.86367 55575.52 16695.32876 28332.915 24789.765 37806.70906 69844.84267 53081.0565 35486.82344 25736.02974 30816.83278 AFMK 34567.26182 41182.1675 44241.64605 47343.51 48731.74325 50490.2337 38500.35795 72890.36843 30361.04389 29464.64379 78515.44988 83241.83975 25675.574 80843.245 41020.82457 46645.0384 32435.33668 43542.765 42487.04483 38782.31647 51213.04787 57175.66564 78205.98367 48373.21433 36374.68555 65219.93189 51317.187 33994.36471 69289.87309 88267.82968 46929.64852 42295.14139 55099.80324 40666.91986 53318.39847 84399.29269 68105.28663 54373.21 64387.59319 38148.02514 44119.95475 51484.08968 Ile-Asp 8123.920935 7438.356435 8875.679085 9133.08025 8747.339391 9013.867773 5683.719 1927.715429 8481.220627 6598.04986 5989.117611 10508.69052 7898.73606 11507.0101 8581.842934 9254.435709 3502.845647 5963.116957 6459.681653 6522.064378 10637.95472 9343.822857 11151.97859 7477.524062 7468.671364 8305.450578 10481.31132 9994.768488 11921.45665 10207.45646 9110.68414 9439.095915 9455.455559 9274.165371 8391.705478 10626.65613 9620.846238 9235.405837 10041.39765 12053.82966 9775.248247 7419.24925 Val-Met 27611.02157 29481.356 25714.06855 23631.42548 24116.56968 23984.25906 48752.62395 20937.53717 30084.46091 26107.29162 33485.34464 26237.07444 30812.09532 38806.248 33253.92904 82372.389 19887.10191 31563.73584 27454.34367 36685.03067 52910.43533 39710.92741 28115.28107 21286.34519 19328.75345 22524.6419 44879.80371 39543.97408 25435.39339 22965.25162 18648.3879 20247.65696 17566.47861 27020.5585 34562.9184 24108.49745 24229.17433 26323.94591 30339.43239 12399.031 38073.16909 22688.1948 Harpagoside 104440.5478 111119.9628 83089.29367 72153.79714 58936.68 83427.27089 97947.06 153552.9782 121832.0977 140726.67 127050.896 113217.1374 136697 114202.0944 111824.64 107856.3501 112504.1605 130234.0723 121232.5998 128654.2291 109337.9156 117585.78 108429.376 93815.33333 132053.181 90826.23773 101298.0833 137830.4111 121443.2945 101466.5601 84130.71292 92886.402 98978.94667 94896.68222 75180.67375 94630.32 111831.279 89002.94667 113371.461 111777.3045 128950.1791 111395.8338 Ile-Lys 19232.92925 15452.105 12350.82827 8905.084 10072.61894 14027.30429 10518.14577 17821.414 10270.53159 15506.15455 16910.68 12625.30379 9773.674765 12227.15059 14934.12 21678.69733 15422.46222 32289.0826 25580.53364 19342.94273 20279.421 15283.84 9537.026 12392.13236 18968.84667 13587.64538 32999.34595 11737.75318 17877.475 28009.56617 9125.088545 9009.988385 9891.333 9926.054558 12530.19125 13721.75636 17177.19232 14611.53455 23671.10444 13675.5575 9167.121118 9673.644667 Flumequine 7773.618182 8856.067167 6609.221529 7324.437563 7681.640647 7591.9785 8543.337571 10205.47776 7885.217812 7077.198071 8396.284 9388.631154 5483.812312 7183.2 11388.35244 6660.8 8566.469043 6184.3175 10628.19383 7512.026562 8766.7959 10094.42703 6201.40125 7358.77025 7219.2736 5675.878182 10157.32313 8889.213895 8101.305545 9957.546667 6450.226083 8784.321467 10342.58983 4287.031111 9178.8155 5764.776588 8002.122571 7586.748 7916.124111 7645.631 9961.510353 6455.82475 5'-Deoxyadenosine 12872.78812 11728.56422 12675.66905 15450.07602 13970.18184 13740.96091 17928.19633 16189.55615 15003.90459 17985.9835 11571.22367 24844.86372 39875.15533 26508.71135 15352.55678 9081.444273 8354.246158 21507.34367 18590.91538 15752.95087 9717.432353 14611.56133 19627.58633 11929.12667 10742.168 20101.82401 17868.28305 11698.8606 23063.34731 29515.30524 11151.8047 8589.312353 13452.35506 18661.51374 9149.153176 17438.56808 8239.717895 14246.7314 14763.77569 9716.188672 6041.9649 15487.1444 ADP-ribose 10097.66967 9467.214944 9639.117778 11636.9505 11922.66461 12913.12106 8711.590333 10325.3975 9075.240667 9192.718333 6584.298333 16098.79838 9483.266077 6288.531632 8362.351111 12356.46259 24285.1055 26640.29283 14666.27233 15598.1606 10159.366 7422.984 16363.78844 16592.18594 12432.08561 9250.603667 13199.84467 9139.893111 19568.91333 15138.15564 10896.9575 10309.68 13665.42692 11520.17147 12530.47588 11287.31688 16538.7645 16488.09 16866.71025 20818.40775 11091.76933 16696.1505 Raffinose 89861.81914 96815.57168 92140.17582 108179.1604 107046.1563 105844.1091 120812.8805 95960.86757 104660.7384 80001.86048 125673.4663 140947.9429 106900.607 113264.089 107970.1631 114514.1145 119111.4589 101822.148 111306.169 98602.37845 98335.16762 102614.4949 139916.9008 104765.9417 115443.062 89956.99514 87827.78018 102381.6127 110628.9117 130533.2815 95389.7585 125221.7686 127082.3293 98028.49636 101163.8372 95825.12738 114158.3062 96737.38062 94755.84329 83035.52291 128711.5381 150471.8949 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine 1376072.412 1231507.126 1378694.4 1237567.143 1130818.209 1207559.185 1084609.82 3008815.57 1006750.278 1854408.737 1418195.428 1623922.234 738436.3527 744323.9255 1038243.798 1399623.778 1352565.444 2931577.234 1648104.749 1246519.154 2272219.547 968169.9964 1162687.581 1477470.073 2003009.486 2436341.772 2109104.685 1104264.785 2244060.329 2272941.613 1779848.511 1610589.028 2202738.39 590814.6813 1016751.512 968240.6313 1125655.839 1379873.154 1537052.509 2105256.898 1641477.767 1737990.451 Phe-Val 11137.1772 17230.71918 7884.250923 9351.0285 9519.230588 11020.52763 14746.04798 5818.977225 7939.615729 10507.70734 4787.3385 5474.925077 8054.681625 8502.42925 8695.783333 11958.82342 11610.55776 16410.89492 8091.221087 6582.06975 26150.08728 14418.39122 9492.676875 10079.50625 16784.8854 11127.8499 13901.97219 11804.23219 16791.81923 9160.033077 8410.529781 10063.1207 7405.745455 11504.60438 7522.684615 13066.81644 14102.73447 10735.34889 10562.71271 10366.79506 6444.474889 10027.51765 Tyr-Ser 14037.2912 12261.71924 10927.40082 7594.361667 11418.80632 13797.80248 11147.73113 15438.93976 10730.02952 14251.49 12372.16934 28191.82167 15461.97279 18205.77644 16172.0335 20539.5038 11251.70078 17988.3 19988.42261 9365.648 14941.22927 23922.80933 29340.17032 9169.842857 14654.4358 12254.66462 12039.06465 10673.65156 15457.75078 13054.18858 10279.38999 10756.02128 10331.34518 11178.0791 13485.69484 11556.28066 9003.197 12147.65497 15198.45156 12194.68896 14589.94995 13211.78344 5,2'-O-dimethylcytidine 12671.51905 12328.253 14692.96641 12683.73512 12257.48171 12941.73213 12055.47362 13892.35333 22376.32814 22925.98154 35899.5973 9041.573154 8058.723755 8688.397079 6787.236913 21955.3125 32038.56424 33685.88947 28563.2623 19284.18462 7351.129286 6148.733507 11668.56049 6823.418128 9750.058533 7745.102143 10223.14659 9624.434921 15906.04481 11818.68257 5045.774512 5653.262451 5770.012593 5171.398713 6425.014576 8647.267722 6224.416842 10501.28022 12963.85594 5241.140775 2795.563636 4702.893655 1-Palmitoyllysophosphatidylcholine 4837.006769 4273.8969 3348.625 3804.31 4285.128 4726.67825 1394.906125 1684.14763 2983.806 2360.26 3147.053119 2515.6 4484.725714 6833.536387 4048.1194 9262.166667 4420.856385 6286.399 4281.876 3938.1399 9135.019378 5620.070222 4033.649812 4359.441818 4850.052727 4822.727455 4908.6 5382.707892 4628.556706 3251.40928 3739.628615 6369.935 4319.991351 4116.07 3149.475 4105.170811 3474.241091 2513.294714 4214.47 3744.891 4054.834421 3299.04 Ile-Met 20924.43533 27173.10142 29607.65215 25095.29013 29771.94528 32102.96125 40689.9 44429.25497 54683.29132 24724.26698 33729.07165 27021.18472 31975.41023 39615.76353 34813.807 68964.02876 51930.49132 79033.45034 35132.608 16331.76417 37363.03918 54434.96651 17226.99682 36148.45232 15894.10767 15720.24661 13151.25054 20133.5742 13073.45731 15898.00623 13112.4 18070.95927 11474.49956 12790.34444 20159.14267 20014.32492 18187.00591 14952.06556 19716.57825 10731.73491 18757.75112 11971.89274 Theaflavin 7212.868 7875.304381 7729.646 7441.493294 9718.217385 9202.195053 11863.17471 13869.03375 6768.110636 7160.242 8965.508276 8791.179467 6680.819 8131.5 6998.724118 10193.8986 9149.957643 15140.54574 7827.4658 8072.264308 8280.0777 7543.929643 12778.11741 7392.1754 14135.33571 11860.15625 10580.92233 15856.923 15460.03735 14309.14959 11784.5619 13545.84 15946.1721 10371.86462 9536.922889 9110.163125 13802.25706 10284.7212 8580.442059 6995.507357 9704.9 11017.81723 1-Oleoyl-sn-glycero-3-phosphocholine 53680.9505 57061.3665 54614.64625 54488.09058 54064.23575 54479.452 50790.54204 87744.9315 33906.99995 54662.12165 92811.29138 111479.494 59285.69195 57115.92242 55477.91196 82221.36 47925.008 66233.36087 61016.49274 46487.53357 37358.46759 69363.25725 61408.25 44910.37283 61780.11419 45511.13606 33043.18174 34331.79316 43326.00152 26961.02337 28894.237 35226.60916 37948.83857 13759.6363 22661.14313 27140.68019 25176.50139 16549.69496 19887.27399 15521.92375 22627.44653 19958.964 Val-Phe 89684.09289 73202.93683 92087.35974 65558.05784 81771.44052 62240.36457 130720.8967 90536.05889 144602.1923 203525.4595 122855.0674 160646.8915 154189.2494 225909.7174 122790.2395 112781.0052 104148.2369 98883.9245 97698.084 669970.5918 113081.4951 693315.9648 158947.6883 95105.472 80472.37065 116144.8772 109030.1992 81878.14108 109747.3817 155041.0531 121906.8111 188031.8921 128147.5963 211519.1588 109472.4415 117936.1377 87992.71579 247066.4349 104066.8354 181738.4243 117574.6618 212787.089 Biliverdin 131708.2732 79555.32881 112110.2502 116014.7796 118474.7046 123872.5988 217694.4633 184878.1123 189145.322 153279.3467 78254.88875 290718.3006 144368.0161 152999.8549 222810.7111 161362.8454 84040.40688 100751.3962 107729.8508 133715.9273 159275.9704 163292.039 269757.9653 164745.5758 119101.3042 130534.7425 154069.8088 148691.3031 163385.376 311464.4792 124774.3977 86587.03429 103949.35 140481.0885 152970.8701 166551.7223 80775.26588 237214.5251 136541.2871 181315.55 253440.2724 227626.3675 Tyr-Asp 23785.20823 13830.26359 18523.83374 18965.72529 19419.44604 15988.70329 45263.58 19141.93713 8495.45301 7783.191726 26121.82669 18870.739 8369.819648 6724.152615 6129.107644 13694.40265 18796.24503 6842.157706 22560.62086 5689.828552 19369.33929 20983.76647 12634.06356 19538.75306 33827.174 5804.438914 11285.17196 8353.002642 9057.142417 11369.65375 8334.602611 29207.37671 6968.900676 6524.200339 11375.7345 17117.5969 11658.326 7296.74287 26725.05534 7327.481445 20019.82606 26193.99703 Phe-Asn 18597.4472 17292.17847 16853.5616 18108.55188 19824.58092 14389.2302 9049.5935 10675.7885 9814.944826 19950.75357 21866.02846 23966.92751 12364.87552 13026.34181 13943.02464 16910.50522 12859.00297 10275.86817 11060.77603 11539.12311 21911.35191 21491.87395 17343.15467 11052.55408 24398.73333 21381.43162 27433.81188 26104.11361 25858.88005 26949.02 22123.38333 24372.93632 28929.18336 16952.25 27176.71552 19576.08529 20670.149 24118.6296 20184.83203 15791.72112 29518.88986 24273.19824 Glutathione disulfide 33195.006 40299.75027 30340.34671 37583.919 40736.06641 34978.13935 66275.74865 42914.57333 56098.89052 111598.1755 45271.21964 46843.40475 53711.72425 57667.43168 70148.781 82800.18411 64823.91577 59860.11267 44246.624 40853.64393 58140.26618 40313.15975 44748.0037 40806.02771 55467.10073 47149.32824 77410.23418 45565.36306 41998.80253 38480.6565 34848.402 41660.85773 35553.464 28026.30988 41648.72933 41870.99388 46068.198 37140.31038 36978.7005 28065.816 39509.51039 34672.1088 UDP-N-acetylglucosamine 7687.89824 10063.12963 10572.50965 11312.1 13272.12212 13982.78471 16788.03667 9119.55456 15913.43164 10371.43959 9737.322176 11845.68045 8166.9504 13382.494 14239.232 17999.538 16214.84621 14118.7 8954.839286 18649.7076 14696.976 8925.118895 17064.70538 12422.7075 9944.06952 9914.811 8174.563471 10899.97783 17038.63818 13480.05104 16088.431 14347.803 19004.52408 9236.600667 18042.87811 17983.66553 14958.80323 16167.9832 9906.214118 9211.96 13517.042 15495.93622 Diosmin 3142.177857 3209.266667 3478.842429 3616.099231 3334.051417 4174.102969 2684.679714 4792.42925 3306.464 3333.761915 2464.386541 2522.924582 2718.806 3044.112076 3537.741813 2919.874093 4565.439141 3419.658 3422.920933 2481.860385 3156.639 3221.051854 2747.426667 3936.505711 5963.883333 3134.259091 3523.322857 2569.112 9848.1992 7390.966781 5320.144375 2790.3634 4552.654287 3204.421387 5330.747172 5728.667 4315.63957 3542.868934 4621.720481 2564.52 5108.670871 4300.56 Maltotetraose 6710.913 7142.055375 8075.891111 7862.219 9137.0962 8232.084438 17148.66311 14948.90533 9068.4702 7581.756 16098.33708 17670.09229 11533.7805 12798.249 12070.5927 8440.774588 8833.821056 6332.808333 8535.416 6503.398824 10086.12614 10657.96783 14142.30141 8313.94813 9422.236222 7989.674 6407.323588 8372.154444 10358.87429 6552.892778 6607.9695 7317.982 7261.792353 5335.691824 6952.4995 8130.084878 8989.865412 6063.782292 4604.707556 3934.099625 7120.1315 5965.810526 Bebeerine 29669.65832 27958.22944 27964.01083 27165.91941 24805.46875 25703.08137 28040.73188 17001.92919 20184.432 23700.97705 22506.077 29915.75529 14853.5016 30779.20421 30518.60694 60079.786 14731.267 28342.18279 36746.48488 19133.40046 38802.85969 23857.65384 23875.42941 15921.1845 30324.49958 47605.72285 40405.40029 57457.31332 39352.6987 43821.08212 19716.76164 21691.58094 35033.245 34423.94118 46366.979 36745.12291 24609.31 19890.1788 27376.17674 15303.873 53207.95758 30234.84975 Nicotinamide adenine dinucleotide (NAD) 3973.279789 3957.57155 4803.12028 5521.964903 4072.5195 4334.456538 4593.930421 3560.614737 4054.982937 5802.084063 4297.3524 4956.636462 4176.6075 5438.906769 4252.417684 6384.775 4471.554824 3153.804947 5128.793806 4912.926333 4601.782588 3727.03128 4745.981444 4148.833833 4191.821053 4569.394286 5106.021632 4003.801824 4177.430684 4881.93216 4426.054105 4961.074259 4402.02 5990.411385 6457.368211 4740.329867 5676.584842 7473.650308 5838.131944 4449.375 6362.440485 6311.44888 Nicotinic acid adenine dinucleotide (NAAD) 2440.706333 2182.812938 2812.855174 2437.031118 2885.825097 2555.664263 2277.915857 3134.00173 2806.246313 2740.40832 2035.46583 2824.6806 2193.455684 2175.217714 2143.472909 3222.532957 3405.599588 3261.167824 3074.208375 3049.4135 2095.292063 1887.4765 3202.870087 3245.223094 4451.755333 3019.476091 3023.295 2970.122 2979.386471 3015.262533 2252.852875 2918.175789 4584.217286 2668.4986 3648.22 2158.093882 2762.747478 2359.539 2123.176889 2229.282563 2876.800889 3199.049905 Stachyose 36803.67133 39715.93022 42965.71244 42155.34906 53589.67725 49438.44894 102824.8882 91420.21967 56651.39511 38604.89967 66084.85216 108096.7421 69763.60476 78989.69283 68532.0295 44858.69617 50467.4845 31026.94333 49041.53112 35638.54 40722.64871 60965.66467 85005.03683 50889.256 46359.40694 42846.42167 32885.89412 43491.54722 60812.49028 37339.62072 35404.3125 41232.8525 50711.82769 26015.4125 40282.17812 35544.71132 63225.03943 30116.29278 23713.74194 22157.70297 39517.83794 25499.32294 Glycogen 36332.92 34696.2539 29011.675 27534.58308 18654.53143 27007.23511 26256.315 65875.48971 50508.765 95938.59333 41613.6615 31736.84409 122826.7733 38707.07175 41753.49684 29791.95976 48579.24624 41925.40077 55043.95944 41086.04118 39138.2855 59713.09773 32283.36 27711.90889 51821.112 25774.3395 95791.67889 21899.92369 34757.925 31104.8384 51793.08 27721.24 30395.50778 30419.42222 26578.90421 44060.492 43615.92 31308.32288 37257.636 32323.62233 61295.35153 38920.07 Matairesinol 18469.07922 16489.51752 12943.34271 15583.72033 15562.87551 14652.50267 15434.36457 20457.56028 18423.41327 18294.7067 16992.80915 13818.0274 17247.33476 12470.67207 17613.01395 13656.91267 11895.04845 13154.72871 13350.40633 12121.84068 16244.87975 15478.56519 12870.27143 16566.2037 23417.17774 13199.6928 20603.37117 15659.13759 16592.91213 12372.0815 20580.03688 23974.74367 18693.00121 11276.50023 9931.505579 13397.82043 14826.27386 9197.949629 13351.04846 10826.96077 16144.14239 18325.60785 Thioetheramide-PC 2499057.826 2298054.806 2112055.979 2642029.588 2684189.153 2533319.789 4253294.735 1791679.12 4792721.321 2642489.857 4340848.102 7507648.356 5040045.824 4172784.467 7672826.324 2893299.255 9529872.802 7125321.115 5181867.251 8255476.096 5211907.07 5377445.05 6444487.941 6855599.208 3673317.072 7150165.181 2193266.101 3048460.774 3476865.674 6678940.419 6717260.339 6471929.376 9395637.67 3010647.023 4909331.945 4040772.461 6345516.72 12427767.82 4161868.039 8433113.674 4242428.988 6430063.392 Flavin adenine dinucleotide (FAD) 42936.784 40289.04917 41949.85317 44006.72024 45404.52344 45563.21923 56468.94623 42348.559 51907.7825 42736.934 46405.27039 50583.16356 51017.04613 57143.73573 49205.3795 51326.52817 51022.01311 42444.859 37786.34856 48232.14861 45803.22506 42862.30704 53344.33889 44541.84667 57225.16092 47979.04164 46754.44568 52460.00413 50799.12483 54157.69667 52291.87781 51266.6817 61324.856 45138.50733 56227.584 49692.28255 52628.61939 54625.77867 44546.84728 41446.28152 58128.66228 52176.41416 1-Stearoyl-2-oleoyl-sn-glycerol 3-phosphocholine (SOPC) 21936.5165 23753.25591 21259.89865 25168.496 13203.90805 22346.84356 14878.95636 13160.54462 19372.76646 9693.78525 8732.508056 23594.66975 24480.06034 17457.04731 15647.99412 18398.10549 99394.19988 32669.91464 14400.39396 28893.09573 23187.46309 16467.65461 11771.61467 18939.49386 15353.82451 25269.51754 9059.601056 16767.25431 14680.37076 17451.34356 21989.93728 8367.987824 18396.54355 16987.15654 14485.15051 17448.3337 22318.36037 17014.58428 16863.00915 15931.81194 16050.07778 21815.54982 Sphingomyelin (d18:1/18:0) 30042.86152 27923.22675 25147.78696 29324.04762 31190.60335 29326.6116 34252.70965 20255.46688 37769.23315 26756.16738 36365.454 33242.55709 25132.4128 30255.89585 47111.2275 30508.69959 32410.43712 68603.25276 27696.55175 50954.37014 44877.03 29778.88562 45485.68571 58782.9352 17155.21544 39122.3347 27201.82069 31995.64024 43403.83727 66772.91289 38570.50676 30466.65931 58931.08964 39927.41794 28952.265 42369.58821 81230.28179 90884.68229 57685.0185 83064.12357 46644.67841 62142.59154 PC(16:0/16:0) 8377.948357 7679.570762 7139.078571 8070.2055 7385.734714 7439.868 1294.437634 3405.922722 6857.0145 4359.958533 6372.270333 5363.8672 7751.1 9730.1298 5847.424 9652.621759 5722.811 6597.78 4284.810296 5741.13375 9759.86 7763.899733 6150.661867 9894.18 9680.5285 7818.512667 9812.83875 9867.640875 8737.688667 7050.698667 5782.556652 6868.297125 7730.6164 4492.71872 6612.761474 5279.927778 5482.765731 6043.478 6901.42395 3855.331667 7782.510667 5289.258 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine 7330.838813 6522.368 6767.15 5593.036167 5408.754738 6066.700895 6103.237429 4131.992889 8021.4936 7100.873471 5182.518842 7991.932903 8401.25549 7570.950188 8766.100588 7240.578125 7638.781846 10491.32206 8670.584706 9624.412025 7254.249375 8950.182062 8294.292 6447.399061 4815.539509 8724.994174 8670.513867 6877.92 5232.540361 9354.301812 6401.564795 6836.633536 9272.771483 6106.151967 5794.288889 8927.15265 7328.282694 12328.40169 10140.00556 13228.51504 9206.320877 9732.403234 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 17561.453 14388.5138 14368.75806 17064.28295 17639.38 16492.44632 27152.55458 17840.90767 26523.046 16400.15837 30426.719 65603.37678 21378.92368 27615.28453 59808.43333 22711.8085 53935.42857 61869.35194 36445.89512 68777.93753 38584.7875 25792.51059 41510.38947 80952.85816 13436.17489 33901.67279 12445.12306 17806.1016 32507.95017 66109.89176 30412.60011 19184.24132 53552.52337 22330.13168 26446.48 28315.518 38150.80856 50284.64971 26587.98029 48052.095 30258.26694 38085.64779 Maltopentaose 13262.047 12655.3245 13472.14105 12727.09042 19011.73064 13730.6934 39242.77646 19833.94572 25325.832 14224.034 22271.63828 40977.726 23549.91722 28542.18467 21313.50578 15285.4809 12129.32295 11503.424 12627.57419 20417.09479 13391.69378 22841.39831 29009.46109 11430.93 17739.92028 15176.706 12429.95732 17472.74 13699.15944 10382.1605 11541.42939 14834.34667 15112.56367 11417.58496 19754.1564 10089.365 22393.01083 8858.361333 12436.6647 6758.725833 13417.45276 10960.54917 N,N'-Diacetylchitobiose 3630.3036 6180.881381 5569.143136 6106.385678 6097.149107 4499.498611 4997.724333 7303.059 9034.306133 4095.504097 5772.859053 5298.050293 5564.534071 8630.764154 5079.690444 7356.786477 6472.231158 5924.007944 5675.986967 8235.314397 7675.869453 5746.245211 3984.705 4498.676 14248.0463 9717.301647 12469.41767 8606.061111 7856.004211 9869.74087 6297.806227 7126.618659 8607.262833 8639.46752 9327.450522 4363.556182 6717.54958 7414.782895 6747.856585 5260.94101 7358.538643 6982.342916 Fexofenadine 5065.206667 5447.113846 6259.633333 5097.940063 4871.6481 5057.64 4330.32975 8626.59 3561.521444 4731.72 5682.32 9221.275556 5617.584556 4016.375 6427.307 5763.12 4226.113 5479.04 4658.5 2765.115 3078.270111 4909.419 5803.0601 5986.7625 6089.6 6415.467562 5983.098333 4699.288889 6803.068222 10020.1725 4696.04 5956.7189 5761.663 1469.761767 3472.609028 2755.394286 2571.8612 3191.307789 2976.813333 4581.7125 5836.960636 4847.964 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID HMDB PubChem ID ChEBI quantitated m/z retention times 2-Amino-2-methyl-1,3-propanediol 70.06486177 292.775 Pyrrolidine HMDB31641 31268 33135 72.08005086 282.229 Dimethylformamide 74.05920702 96.189 Trimethylamine N-oxide C01104 HMDB00925 1145 15724 76.074763 311.619 DL-2,4-Diaminobutyric acid 83.05944281 320.715 Acetoacetic acid C00164 HMDB00060 96 15344 85.02738297 286.964 DL-3-Hydroxybutyric acid C01089 HMDB00357 441 20067 87.04301559 356.893 3-(Methylthio)-1-propanol HMDB31716 10448 49019 89.04079223 189.15 L-Alanine C00041 HMDB00161 5950 16977 90.05405532 80.521 beta-Alanine C00099 90.05394416 345.783 2(1H)-Pyridinone 96.04320297 244.988 Acetylglycine HMDB00532 10972 40410 100.038235 320.713 3,3-Dimethylacrylic acid 101.0585528 364.489 2-Ketobutyric acid C00109 HMDB00005 58 30831 103.0377275 335.016 Dimethylglycine C01026 HMDB00092 673 17724 104.0697015 283.544 Choline C00114 HMDB00097 305 15354 104.1058544 366.6755 Nitrobenzene 106.0274827 206.8315 Diethanolamine C06772 HMDB04437 8113 28123 106.085299 291.157 Hypotaurine C00519 HMDB00965 107812 16668 110.0259097 324.252 Cytosine C00380 HMDB00630 597 16040 112.0494227 194.932 Histamine C00388 HMDB00870 774 18295 112.085642 360.09 Uracil C00106 HMDB00300 1174 17568 113.033171 88.602 Pyruvaldehyde C00546 HMDB01167 880 17158 114.0537427 348.314 L-Proline C00148 HMDB00162 145742 17203 116.0695154 307.581 Glycine C00037 HMDB00123 750 15428 117.0645305 341.5935 Indole C00463 HMDB00738 798 16881 118.0638366 223.059 Dopamine C03758 HMDB00073 681 18243 118.0636562 49.665 Betaine C00719 HMDB00043 247 17750 118.0859808 254.1275 Methylmalonic acid C02170 HMDB00202 487 30860 119.0337411 160.996 2-Methyl-3-hydroxybutyric acid HMDB00354 160471 37051 119.071538 223.087 3-Aminobenzoic acid 120.04305 344.245 Tyramine C00483 HMDB00306 5610 15760 120.0801341 238.9985 Phenylethylamine C05332 HMDB12275 1001 18397 122.0949776 159.112 N,N-Dimethylaniline C02846 HMDB01020 949 16269 122.0948696 616.652 Nicotinamide C00153 HMDB01406 936 17154 123.0540729 61.872 Picolinic acid C10164 HMDB02243 1018 28747 124.0379202 207.0305 Taurine C00245 HMDB00251 1123 15891 126.0215561 279.5515 3-Butynoic acid C06144 126.0536404 108.263 5-Methylcytosine C02376 HMDB02894 65040 27551 126.0647518 231.1255 Imidazoleacetic acid C02835 HMDB02024 96215 16974 127.049007 304.441 Thymine C00178 HMDB00262 1135 17821 127.048822 101.499 Imidazole C01589 HMDB01525 795 16069 129.0650371 320.816 Pyroglutamic acid C01879 130.0490512 303.99 3-Furancarboxylic acid 130.048451 118.487 Glutaconic acid C02214 HMDB00620 5280498 15670 131.0326288 379.701 Phenyllactic acid HMDB00779 3848 25998 131.0477345 239.084 Creatine C00300 HMDB00064 586 16919 132.0793706 238.8255 L-Leucine C00123 HMDB00687 6106 15603 132.1010852 243.674 D-Aspartic acid C00402 HMDB06483 83887 17364 134.0435366 385.392 Methyl acetoacetate 134.0798328 47.901 2',4'-Dihydroxyacetophenone C03663 HMDB29659 6990 18414 135.0470274 385.294 L-Threonate C01620 HMDB00943 136.0378103 268.7665 Adenine C00147 HMDB00034 190 16708 136.0606383 153.198 3,4-Dihydroxybenzoate (Protocatechuic acid) C00230 HMDB01856 72 36062 137.0250029 283.525 Hypoxanthine C00262 HMDB00157 790 17368 137.0444168 140.535 1-Methylnicotinamide C02918 HMDB00699 457 16797 138.0761342 200.6645 Scopoline 138.0897747 46.8005 Phenol C00146 HMDB00228 996 15882 139.0139277 324.015 Gaboxadol 141.0643975 100.552 Cyclohexylamine C00571 HMDB31404 7965 15773 141.1372505 213.2825 1-Aminocyclopropanecarboxylic acid HMDB36458 133503 143.0808645 316.477 Ala-Ala C00993 143.080152 107.271 1-Aminocyclohexanecarboxylic acid 144.1010881 328.6955 Erythritol C00503 HMDB02994 222285 17113 145.0480406 286.9135 4-Hexen-1-ol, (E)- 145.0593694 85.484 N-Acetylcadaverine HMDB02284 189087 145.1320783 288.85 Malonic acid C00383 HMDB00691 867 30794 146.043429 401.8555 4-Guanidinobutyric acid C01035 HMDB03464 500 15728 146.0911097 337.4715 (3-Carboxypropyl)trimethylammonium cation 146.1161744 314.647 Coumarin C05851 HMDB01218 323 28794 147.045836 38.6655 4-Hydroxycinnamic acid C00811 HMDB02035 637542 32374 147.0425644 281.669 L-Glutamine C00064 HMDB00641 5961 18050 147.0750342 249.111 L-Lysine C00047 HMDB00182 5962 18019 147.1113186 492.9535 L-Glutamate C00025 HMDB00148 33032 16015 148.05993 379.791 (+-)-Mevalonolactone 148.095542 305.8945 Citramalic acid C00815 HMDB00426 1081 15584 149.0441086 173.644 trans-cinnamate C00423 HMDB00930 444539 35697 149.0581637 239.025 D-Ribose C00121 HMDB00283 5779 16988 150.0535474 101.449 L-Methionine C00073 HMDB00696 6137 16643 150.0567658 264.349 L-Arabinose C00259 HMDB00646 439195 17535 151.0580069 103.382 2-Methoxybenzoic acid HMDB32604 11370 421840 152.0457799 229.415 2-Hydroxyadenine HMDB00403 76900 62462 152.0557397 246.557 Pyrocatechol C00090 HMDB00957 289 18135 152.0691898 189.188 Diaminopimelic acid C00666 HMDB01370 439283 16026 155.0800353 288.607 L-Histidine C00135 HMDB00177 6274 15971 156.0753032 362.922 epsilon-Captrolactone 156.1002798 346.5385 Gly-Val 157.0957137 93.971 Caproic acid C01585 HMDB00535 3246938 158.1161717 317.061 Pelargonic acid C01601 HMDB00847 8158 29019 158.1273136 199.404 Phenelzine 159.0902033 239.5865 Guanidineacetic acid C00581 159.0901817 69.5205 5-Aminopentanoic acid C00431 HMDB03355 138 15887 159.1114701 89.986 Isovalerylglycine HMDB00678 546304 160.0953893 316.797 Acetyl-DL-Valine 160.0960481 226.539 Tolazoline 160.0955161 278.128 DL-Homoserine 161.0907905 98.7195 D-Alanyl-D-alanine (D-Ala-D-Ala) C00993 HMDB03459 5460362 16576 161.0944965 38.212 N6-Methyl-L-lysine C02728 HMDB02038 164795 17604 161.1269503 288.9635 3-Mercaptopyruvic acid C00957 HMDB01368 98 16208 162.0181101 250.498 3-Methylthiopropionate C08276 HMDB01527 563 1438 162.0567881 212.0605 DL-2-Aminoadipic acid C00956 HMDB00510 469 37024 162.0746242 390.818 L-Carnitine C00318 HMDB00062 2724480 11060 162.1120782 334.893 Betaine aldehyde C00576 HMDB01252 249 15710 162.1113688 287.437 Nicotine C00745 HMDB14330 942 18723 163.1215174 79.413 3-Aminobutanoic acid HMDB31654 10932 37081 164.0901677 373.632 trans-2-Hydroxycinnamic acid C01772 165.0531434 281.5015 DL-Methionine sulfoxide C05588 HMDB02005 21100 144365 166.0517428 347.99 L-Phenylalanine C00079 HMDB00159 6140 17295 166.0846709 163.196 3,4-Dihydroxyphenylacetic acid C01161 HMDB01336 547 41941 168.0424242 276.412 Pyridoxal (Vitamin B6) C00250 HMDB01545 1050 17310 168.0641012 101.165 (R)-3-Hydroxybutyric acid C01089 HMDB00011 92135 17066 168.0663096 225.629 Pyridoxamine (PM) C00534 HMDB01431 1052 16410 169.0956955 364.0805 N-Methyl-D-aspartic acid 170.0432698 111.831 O-Acetyl-L-serine C00979 HMDB03011 99478 17981 170.0409879 379.832 6-Hydroxydopamine HMDB01537 4624 317612 170.0772874 274.5085 3-Methylhistidine C01152 HMDB00479 64969 27596 170.0909481 358.9025 (+)-Methamphetamine 172.1108329 160.461 Crotonic acid 173.0794223 239.427 Propionylglycine HMDB00783 98681 173.0907219 94.7745 n-Propyl cinnamate 173.0998521 27.158 .beta.-Homoproline 174.0494788 123.3165 D-Ornithine C00515 HMDB03374 71082 16176 174.1226454 294.5645 9-Decen-1-ol 174.1836951 152.446 N-Methylhydantoin C02565 175.0697794 119.4085 .beta.-Cyano-L-alanine 175.0698005 202.323 L-Arginine C00062 HMDB00517 6322 16467 175.1179859 566.765 trans-2-Phenylcyclopropylamine 175.1252964 294.606 Nicotinyl 176.0034918 160.324 Anthranilic acid (Vitamin L1) C00108 HMDB01123 227 30754 176.0093287 268.715 4-Aminophenol C02372 HMDB01169 996 15882 176.0092782 207.0405 N-Acetyl-L-alanine HMDB00766 88064 40992 176.0338341 222.1595 3-Hydroxyanthranilic acid C00632 HMDB01476 86 15793 176.0360301 45.905 4-(4-Chlorophenyl)-4-hydroxypiperidine 176.0642679 245.781 L-Citrulline C00327 HMDB00904 9750 16349 176.101432 369.893 Ser-Ala 0 0 0 177.0861699 85.497 Terpineol C11393 HMDB04043 442501 300 177.125947 46.013 N-Tigloylglycine 180.0671501 98.497 L-Threonine C00188 HMDB00167 6288 16857 180.0850649 375.238 Gly-Ser 180.1004002 362.363 Erythrono-1,4-lactone 182.0466877 190.912 L-Tyrosine C00082 HMDB00158 6057 17895 182.0798726 183.311 3,4-Dihydroxyhydrocinnamic acid C10447 HMDB00423 348154 48400 183.0609725 324.655 Harmane 183.0899679 43.061 L-homocysteic acid C16511 HMDB02205 177491 488363 184.0258688 341.018 Phosphorylcholine C00588 HMDB01565 1014 18132 184.0728128 466.741 Ala-Leu 185.1273379 49.61 Gly-Gln 186.0858152 98.4385 Ala-Pro 186.0968928 221.34 Pro-Ala 187.1066518 321.842 Ser-Val 187.1063265 146.649 DL-Indole-3-lactic acid 188.06942 239.347 3-Methylglutaric acid HMDB00752 12284 188.0902973 348.0775 Val-Ala 189.122656 46.7585 Ala-Val 189.1218831 375.272 N6,N6,N6-Trimethyl-L-lysine C03793 HMDB01325 440120 17311 189.1595212 496.5895 L-Pyroglutamic acid C01879 HMDB00267 7405 18183 190.068865 373.015 Thr-Ala 191.101324 65.468 Ala-Thr 191.1010876 308.346 N-Acetylputrescine C02714 HMDB02064 122356 17768 191.1416012 45.647 5-Hydroxyindoleacetate C05635 HMDB00763 1826 27823 192.0641301 242.0295 N-Benzyloxycarbonylglycine C03710 192.0641307 49.624 L-Norleucine C01933 HMDB01645 21236 18347 192.1215736 248.555 (S)-Citramalic acid C02614 193.010548 222.199 Indoleacetic acid C00954 HMDB00197 802 16411 193.095556 128.633 2-Isopropylmalic acid C02504 HMDB00402 5280523 35128 194.1020558 85.46 Homoveratric acid HMDB00434 7139 196.071905 246.597 N-Methyltyramine C02442 196.0717363 378.983 Glucosaminic acid 196.0783428 340.014 2-Phenylacetamide C02505 196.0955356 45.91 Ornithine C01602 HMDB00214 6262 15729 196.1065111 326.4935 N-Phenylacetamide C07565 HMDB01250 904 28884 196.0996634 254.979 Iminodiacetic acid C19911 HMDB11753 8897 24786 197.0573243 263.064 sn-Glycerol 3-phosphoethanolamine HMDB59660 5459861 16929 198.0511377 374.65 Lys-Ser 198.1192443 36.184 Val-Val 199.1428961 46.545 IS 200.0463695 223.0655 p-CHLOROPHENYLALANINE 200.0473568 288.837 Sarcosine C00213 HMDB00271 1088 15611 201.0853518 276.945 Glutaraldehyde 201.1153283 313.932 3-Hydroxybenzoate C00587 HMDB02466 7420 30764 202.0432154 223.087 Salicylic acid C00805 HMDB01895 338 16914 202.0513272 96.2735 Carbaryl 202.0846414 40.832 Pelletierine C06182 202.1423224 219.893 Ile-Ala 203.1384808 44.641 NG,NG-dimethyl-L-arginine(ADMA) 203.1491364 464.567 Acetylcarnitine C02571 HMDB00201 1 204.1225037 286.955 Lys-Gly 204.1329182 146.821 Val-Ser 205.1166615 276.306 N-Methyl-L-glutamate 206.0442247 143.886 L-Fucose C01019 HMDB00174 17106 2181 206.1008634 370.5055 Acetylcholine C01996 HMDB00895 187 15355 206.137069 277.065 Pantothenol C05944 HMDB04231 4678 895821 206.1369825 74.797 Stavudine C07312 HMDB14787 18283 63581 207.0749959 396.9735 Ser-Thr 207.0959139 320.658 Dihydrolipoate (dihydrolipoic acid) C02147 HMDB12210 421 18047 208.0621907 285.659 L-Fucitol HMDB41500 208.1161842 138.803 L-Kynurenine C00328 HMDB00684 161166 16946 209.0904435 241.888 Citrate C00158 HMDB00094 311 30769 210.0605897 68.4015 N6-Acetyl-L-lysine C02727 HMDB00206 92832 17752 211.1062731 134.517 Hippuric acid, methyl ester 211.1062094 77.955 Aceclidine 211.1431933 333.9155 Pectin (Galacturonic acid) C08348 HMDB03402 441476 47954 212.0762976 133.8065 Lys-Thr 212.1377378 318.428 Pro-Gly 214.1172546 129.091 Linalool oxide 215.1012545 129.0485 Hexanoylglycine HMDB00701 99463 64390 215.1380244 48.865 Mimosine 216.096274 351.279 N-Acetyl-L-aspartic acid C01042 HMDB00812 65065 21547 217.0817094 319.4935 Asp-Thr 217.0805086 142.836 N-.alpha.-Acetyl-L-arginine 217.128491 350.377 N-carbamoyl-L-aspartate C00438 HMDB00828 93072 15859 218.0745065 319.491 Mexiletine 218.0927246 271.289 Ala-Ser 218.1117085 99.936 Ala-Lys 218.1484228 415.608 Dodecanoic acid C02530 HMDB00638 3893 30805 218.2099167 66.733 Ala-Glu 219.0960946 395.0425 N-Acetylserotonin C00978 HMDB01238 903 17697 219.1112442 149.784 Val-Thr 219.1325128 52.899 Ser-Leu 219.132529 323.6735 Sepiapterin C00835 HMDB00238 65253 804632 220.0809645 113.752 3-Indoleacetonitrile C02938 220.0804455 133.531 Pantothenate C00864 HMDB00210 988 7916 220.1165794 258.7065 Prilocaine 220.1528667 249.85 Indole-3-pyruvic acid C00331 HMDB60484 0 29750 221.0905113 276.445 Met-Ala 221.0904247 114.186 Thr-Thr 221.1120354 95.852 N-Formylmethionine C03145 HMDB01015 6995182 16552 222.0160843 186.874 N-Acetylmannosamine C00645 HMDB01129 11096158 63154 222.0969819 131.722 N-Acetyl-D-glucosamine C00140 HMDB00215 439174 506227 222.0962273 244.302 7,8-Dihydrobiopterin C02953 HMDB00038 252 64277 222.0971018 45.0755 3-Methyluridine HMDB04813 316991 223.0732723 272.518 Flavone C10043 HMDB03075 10680 42491 223.0806485 433.251 4-Isopropylbenzoic acid 225.1151729 394.36 Formylanthranilic acid C05653 HMDB04089 101399 36575 226.0672047 108.5685 6-Benzylaminopurine 226.1034917 286.797 Azelaic acid C08261 HMDB00784 2266 48131 227.0654296 347.497 D-Glucarate C00818 HMDB29881 607 1139229 228.0684435 347.497 Deoxycytidine C00881 HMDB00014 13711 15698 228.0980527 318.365 (R)-mevalonic acid 5-Phosphate C01107 HMDB01343 439400 17436 228.1328925 101.1815 gamma-L-Glutamyl-L-valine HMDB11172 5317736 229.1171992 360.096 Ethionamide C07665 HMDB14747 2761171 4885 230.0684616 245.84 Anisomycin 230.1196649 221.041 Harmine C06538 HMDB30311 5280953 28121 230.1234061 329.924 L-NG-Monomethylarginine 230.1567496 283.596 Pro-Asp 231.0960523 123.236 Val-Leu 231.169111 40.0575 4-Nitroquinoline-1-oxide 232.0736782 351.321 Gly-Arg 232.1386822 419.0035 Glycylproline HMDB00721 79101 356660 233.1121092 410.1385 Leu-Thr 233.148252 224.0355 alpha-Guanidinoglutaric Acid 234.0416536 148.256 (R)-(+)-Citronellic acid C16462 HMDB35837 10402 234.1514735 224.108 Thr-Asp 235.0910978 391.063 Phe-Ser 235.109623 171.142 5-L-Glutamyl-L-alanine C03740 HMDB06248 440103 50619 236.1229214 136.9165 Procaine C07375 HMDB14859 4914 8430 236.1487987 353.262 Quinate C00296 HMDB03072 0 17521 237.0346347 77.24 trans-2-Octenoic acid, ethyl ester 237.088897 131.719 Ala-Phe 237.1219458 217.851 Phe-Ala 237.1224157 40.873 Bethanechol cation 238.0532244 154.727 Biopterin C06313 HMDB00468 445040 63931 238.0919397 242.1565 Suberic acid C08278 HMDB00893 10457 9300 238.1055949 268.628 Bupropion C06860 HMDB01510 444 3219 239.1014637 288.576 Tyr-Gly 239.1012298 261.857 3'-O-methylcytidine 92918 20607 240.0940654 136.426 Phe-Gly 240.1297758 34.167 N2-Acetyl-L-ornithine C00437 HMDB03357 439232 16543 241.0577839 411.6525 Lys-Ile 242.1847236 52.2925 Theophylline C07130 HMDB01889 2153 28177 244.0786296 244.909 Agomelatine HMDB15636 82148 108209 244.1277299 349.6625 Lys-Pro 244.1643476 450.278 Uridine C00299 HMDB00296 6029 16704 245.081313 245.0065 Monoethylglycylxylidide (MEGX) 245.1054729 313.932 Pro-Glu 245.1120951 398.4725 Ile-Asn 245.1354313 42.907 Arg-Ala 245.1485881 290.3365 Ile-Ile 245.184509 172.9825 Leu-Leu 245.1851559 38.0465 Phenylpropionylglycine HMDB00860 152323 266653 246.0548752 305.866 Pro-Met 246.1082541 314.036 2-Methylbutyroylcarnitine 246.1694997 221.589 Myristic acid C06424 HMDB00806 11005 28875 246.2413742 55.466 DL-2-Phosphoglycerate HMDB00362 59 24344 247.0190492 102.19 Propazine 247.1427159 182.6485 Gly-Lys 248.0937622 369.062 Thr-Ser 248.1227926 129.71 Met-Val 248.1222366 326.7785 Sinapyl alcohol C02325 HMDB13070 5280507 64557 249.0538005 286.874 Thr-Glu 249.1069684 387.816 Tulobuterol 250.0921995 238.601 Levulinic acid HMDB00720 11579 45630 250.1271251 364.547 Met-Thr 251.1043884 50.334 D-Galactarate C00818 HMDB00639 607 1139229 252.071142 381.1085 Deoxyadenosine C00212 HMDB00101 13730 17256 252.1082261 137.629 Ile-Cys 252.1433322 362.3095 Altretamine HMDB14631 2123 24564 252.1939551 107.955 Deoxyinosine C05512 HMDB00071 65058 28997 253.0933807 207.0305 Nicorandil 253.0991883 241.587 Val-Pro 253.0929965 268.7075 2'-Deoxyinosine C05512 253.0916989 171.766 Tyr-Ala 253.1174724 49.672 Benzylazanium 253.1107409 137.6315 N-epsilon,N-epsilon,N-epsilon-Trimethyllysine 253.1759834 263.635 N-(omega)-Hydroxyarginine C05933 HMDB04224 440849 7101 254.1200583 49.64 Benzoylecgonine C10847 HMDB41836 442997 41001 254.1157563 129.6785 D-Glucuronate C00191 HMDB00127 444791 42717 255.0726746 295.348 5-Hydroxymethylcytidine 256.0930326 390.1025 Pro-Val 256.1642099 78.2755 L-Valine C00183 HMDB00883 6287 16414 257.1481605 88.008 Acadesine (Drug) C04663 258.0934829 159.094 Meclofenoxate 258.0935071 181.476 Glycerophosphocholine C00670 HMDB00086 71920 16870 258.1097528 366.6255 Purine C15587 HMDB01366 1044 17258 258.1150772 154.13 Pro-Thr 258.1487966 257.4615 3-Hydroxydodecanoic acid HMDB00387 94216 36206 258.2072214 27.165 1,7-Dimethyluric acid C16356 HMDB11103 91611 149713 260.0724988 150.497 Lys-Asn 260.1490014 353.5165 Leu-Ser 260.1591134 51.014 Ile-Ser 260.1593901 268.095 Lys-Leu 260.1946139 504.163 Pentadecanoic Acid C16537 HMDB00826 13849 260.2569372 53.5345 Zingerone 261.052512 360.457 DL-Vanillylmandelic acid C05584 HMDB00291 71077 16523 262.072816 391.857 Simazine 262.1093352 43.12 D-Biotin C00120 HMDB00030 171548 15956 262.1277568 381.649 Glu-Pro 262.1384055 151.6425 Ser-Pro 263.1224631 325.395 Val-Tyr 263.1406891 39.582 Nortriptyline C07274 HMDB14680 4543 7640 263.1625901 35.2685 1-Methyladenosine C02494 HMDB03331 27476 16020 264.1062918 375.306 Thiamine C00378 HMDB00235 1130 18385 265.1105639 328.364 trans-Vaccenic acid C08367 HMDB03231 5282761 50464 265.2511689 33.87 L-Histidinol phosphate C01100 792 16426 266.0246307 325.425 5-Methoxyindoleacetate C05660 HMDB04096 18986 235589 266.1041029 376.1325 Diethylcarbamazine C07968 HMDB14849 266.1220529 109.923 N-Acetyl-D-galactosamine C01074 HMDB00212 14035695 17994 266.1736491 45.8955 Phe-Thr 267.1328525 48.321 N-Acetyl-L-tyrosine C01657 HMDB00866 68310 201465 268.0623531 89.656 Adenosine C00212 HMDB00050 60961 16335 268.1025746 140.7415 His-Ala 268.1358158 48.143 Val-Gln 268.1293245 288.966 Metyrapone C14818 HMDB15146 4174 44241 268.1387646 377.876 Inosine C00294 HMDB00195 6021 17596 269.0870177 205.162 Val-Glu HMDB29126 269.1060449 161.6225 His-Ile 269.159389 277.089 Met-Cys 270.099269 394.289 Ile-Pro 270.1797165 469.1975 Glu-Thr 271.0888837 289.4335 Pro-Arg 271.163225 499.812 cis-9-Palmitoleic acid C08362 HMDB03229 445638 28716 272.2569133 100.439 Suberylglycine HMDB00953 6453952 273.1431096 290.2945 3-Methylhistamine C05127 HMDB01861 69520 114444 273.179586 245.0335 Pro-Asn 274.0729595 264.918 Dihydro-4,4-dimethyl-2,3-furandione 274.1228114 257.46 Ile-Thr 274.1751999 87.789 Val-Arg 274.1858267 339.0225 Arg-Val 274.1857288 360.336 Palmitic acid C00249 HMDB00220 985 15756 274.2737893 52.2785 1,2,3-Benzenetriol 275.0512727 391.3825 Sulfacetamide HMDB14772 5320 63845 275.072142 326.06 5-Methylcytidine HMDB00982 92918 20607 275.1335993 404.6315 Metaproterenol 275.1333473 352.702 His-Gly 276.1020673 310.514 Kinetin 276.1045639 206.422 Ribothymidine HMDB00884 445408 30821 276.1179466 317.938 Thr-Arg 276.1626814 325.927 gamma-L-Glutamyl-L-glutamic acid C05282 HMDB11737 92865 277.1015265 443.1955 Trigonelline C01004 HMDB00875 5570 18123 277.1142979 268.739 Saccharopine C00449 277.1380282 431.086 Amitriptyline 277.1785183 74.271 Carbamazepine C06868 278.1330734 140.957 6-Hydroxynicotinic acid C01020 HMDB02658 72924 16168 279.0666625 250.558 5-Methyl-5,6-Dihydrouracil 279.10901 299.445 Ile-Phe 279.1687225 160.3635 Phe-Ile 279.1689025 36.484 1-methylguanosine 96373 19062 280.1012233 401.3075 3-Methylindole C08313 HMDB00466 6736 9171 280.1788684 206.836 3'-O-methyladenosine 82530 281.1149409 141.917 Ala-Gln 281.1244793 301.684 Ethylmalonic acid HMDB00622 11756 741548 282.1170537 383.051 Glutaric acid C00489 HMDB00661 743 17859 282.1182767 129.522 Thr-Val 282.1492149 284.9265 Niflumic Acid 283.0731112 172.933 Ethyl glucuronide HMDB10325 18392195 283.1041041 293.64 2'-O-methylinosine 283.1030589 140.785 Tyr-Thr 283.1274368 64.0055 AG-17 283.174805 106.777 N-Acetyl-D-Glucosamine 6-Phosphate C00357 HMDB01062 440996 15784 284.051505 433.947 Guanosine C00387 HMDB00133 6802 16750 284.0977155 285.508 Stearamide C13846 HMDB34146 31292 284.2926688 33.9735 His-Glu 285.1185075 313.7005 Promethazine C07404 HMDB15202 4927 8461 285.1429226 108.435 Pro-Gln 285.1626195 363.963 Clofibrate C06916 HMDB14774 2796 3750 287.0382874 397.329 His-Met 287.1153953 474.347 Zolmitriptan 287.1565991 273.4185 Ile-Arg 288.2016285 313.9125 Arg-Ile 288.201352 349.032 Heptadecanoic acid HMDB02259 10465 32365 288.2880943 49.676 Acyclovir C06810 289.1001689 245.902 L-leucyl-L-proline HMDB11175 289.1783228 72.4845 N1-Acetylspermine C02567 HMDB01186 916 17312 289.2046255 314.0845 Deoxyguanosine C00330 HMDB00085 187790 17172 290.0845268 215.481 Trimethoprim C01965 HMDB14583 5578 45924 290.1330647 140.569 Phenylacetic acid C07086 290.1406591 108.5615 Asp-Arg 290.144218 422.998 Arg-Asp 290.1487217 338.794 Sotalol 290.1584556 377.448 Quadrone 290.1806992 371.936 Argininosuccinic acid C03406 HMDB00052 16950 15682 291.136622 381.413 Ile-Val 291.1941094 122.5755 isocarboxazid 292.1310778 93.7145 alpha-ketoglutarate C00026 HMDB00208 25775 293.0450615 374.344 His-Asp 293.0829682 376.8815 His-His 293.1329552 313.533 Dimethylbenzimidazole C03114 HMDB03701 675 15890 293.1692488 213.961 Mestranol C07618 HMDB15446 6291 6784 293.1849608 35.783 Phe-Gln 294.1432523 245.071 Cimetidine 294.1435445 364.5495 His-Pro 294.1575181 225.406 Leu-Val 294.1795406 310.2645 Stearidonic Acid C16300 294.241057 37.2075 Met-Tyr 295.1150532 37.273 Leu-Tyr 295.1636348 192.124 Tyr-Leu 295.1639006 43.7815 16-Hydroxypalmitic acid C18218 HMDB06294 7058075 55329 295.2246886 47.529 Phthalic acid Mono-2-ethylhexyl Ester 296.1918084 52.6265 all cis-(6,9,12)-Linolenic acid HMDB03073 296.2571557 35.9285 Flucytosine HMDB15231 3366 5100 297.0298292 338.613 2'-O-methylguanosine 97217 297.1043453 153.2625 S-Methyl-5'-thioadenosine C00170 HMDB01173 439176 17509 298.0960924 99.318 Tyr-Val 298.1745753 42.84 Linoleic acid C01595 HMDB00673 5280450 17351 298.2721805 35.654 IBMX 299.0265839 373.6535 Dehydroabietic acid 300.2014711 423.598 .alpha.-L-Glu-L-Asp 301.0457748 249.135 4-Oxoretinol C16683 HMDB12329 5289090 301.2147355 46.07 Thymol 301.2146509 135.705 N-Acetylglucosamine 1-phosphate HMDB01367 445675 16264 302.0622603 349.7575 D-Glucose 6-phosphate C00092 HMDB01401 5958 4170 302.0676668 266.24 Phenethyl Caffeiate 302.133337 121.106 Thymidine C00214 HMDB00273 5789 17748 303.1222343 358.3835 Arg-Gln 303.1757926 419.083 Eicosapentaenoic acid C06428 HMDB01999 446284 28364 303.2300389 46.9175 Phenoxybenzamine 304.1492376 241.21 Pro-Phe 304.1603551 372.1705 Val-Trp 304.1640634 182.388 Mandelonitrile C00561 HMDB60486 9548674 18450 305.0649587 354.88 N-Acetylaspartylglutamate (NAAG) C12270 HMDB01067 5255 200472 305.0967539 427.2505 Ribitol C00474 HMDB00508 15963 305.1440421 344.9915 Arachidonic Acid (peroxide free) C00219 HMDB01043 444899 15843 305.2456912 45.381 1-Naphthol C11714 HMDB12138 7005 10319 306.1539684 392.584 Isopentenyl pyrophosphate HMDB01347 1195 16584 307.0309294 266.168 Lys-Val 309.1905769 316.56 Tyr-Glu 311.1184623 248.4515 Methoprene (S) 311.2563675 41.243 Tyr-Met 312.1074508 162.165 N2,N2-Dimethylguanosine HMDB04824 92919 19289 312.1255096 379.102 1-Palmitoylglycerol 313.273326 129.318 Viloxazine 314.0525156 307.435 (S)-2-Hydroxyglutarate C03196 HMDB00694 439939 32797 314.1008049 287.099 N-Desmethyldiazepam (Nordazepam) 315.0309549 425.0425 Lys-Cys 316.0648086 424.428 Decanoyl-L-carnitine 316.2468739 173.085 15-Deoxy-delta-12,14-PGJ2 C14717 HMDB05079 5311211 607727 317.209446 136.2215 Ile-Trp 318.1753295 354.324 Leu-Trp 318.1795966 170.113 Chlorpromazine HMDB14620 2726 3647 319.1096362 348.857 12-oxo-ETE C14807 319.2251494 135.426 Norfloxacin C06687 HMDB15192 4539 100246 320.1435632 122.345 DL-.alpha.-Phenylglycine 320.1618678 46.768 Pro-Tyr 320.1682818 219.6545 D-Mannose 1-phosphate C00636 HMDB06330 644175 35374 321.0569897 292.42 Leu-Glu 321.1663375 45.093 Triethanolamine C06771 HMDB32538 7618 28621 321.2055187 144.422 Pinacidil 322.0755268 402.207 Phe-Asp 322.1361918 288.505 Arg-Ser 322.1744666 443.457 Phe-Arg 322.185705 291.859 Arg-Phe 322.18541 318.431 Piracetam 323.1073804 161.107 Retinene C00376 HMDB01358 638015 17898 323.1835564 41.68 Carvone 323.2062721 303.845 Pro-Trp 324.130326 387.371 Uridine 5'-monophosphate (UMP) C00105 HMDB00288 6030 16695 325.0419417 424.535 3'-O-methyluridine 316991 325.0417638 406.8075 3.alpha.-Mannobiose 325.1115267 373.74 p-Acetamidophenol (Acetaminophen, Tylenol) 325.1116434 431.6575 (-)-Usnic acid 327.0853601 249.872 3',5'-Cyclic guanosine monophosphate C00942 HMDB01314 328.036658 246.3385 Lys-Asp 328.0802017 337.0335 Zidovudine C07210 328.1308578 367.7625 Phe-Tyr 329.1483601 176.169 Stearic acid C01530 HMDB00827 5281 28842 329.2421305 182.8695 Monomethyl glutaric acid HMDB00858 73917 1007322 331.0756242 222.1075 N1,N12-Diacetylspermine 331.206955 374.109 Lavandulol 331.2655549 168.625 2'-Deoxyadenosine 5'-monophosphate (dAMP) C00360 HMDB00905 12599 17713 332.0738818 402.466 Dextromethorphan 332.2173008 49 Desipramine C06943 HMDB15282 2995 47781 333.1389685 415.105 Arecoline C10129 HMDB30353 2230 101022 333.1752514 141.8365 Lys-Trp 333.1940958 343.023 (-)-Medicarpin 334.1049919 467.482 Lomefloxacin 334.1412969 73.1 Phosphoglycolic acid C00988 HMDB00816 529 17150 335.0590279 445.433 Triflupromazine HMDB14650 5568 9711 335.12639 245.749 Oxaprozin 335.1432802 325.245 Nicotinate D-ribonucleotide C01185 HMDB01132 53477721 15763 336.0461833 448.807 Primaquine 336.0859828 366.6685 Phe-Glu 336.1568642 132.384 His-Tyr 336.1689834 157.559 Arg-Thr 336.1897685 245.2415 Pargyline C07414 HMDB15563 4688 128477 336.2515475 43.741 Trimeprazine 337.106011 106.9215 Mebendazole HMDB14781 4030 6704 337.1225188 38.029 Prunasin C00844 HMDB34934 119033 17396 337.1382906 474.0885 Arg-Tyr 337.170182 437.5555 Jasmine lactone HMDB33700 6438070 337.2356483 137.525 (2E,6E)-Farnesol C01126 HMDB04305 445070 16619 337.2355128 78.73 Erucamide 338.3401607 33.114 D-Sorbitol 6-phosphate C01096 339.0739088 365.029 Tyr-Pro 339.162168 160.4715 Norepinephrine (noradrenaline) 339.1606685 34.892 Arg-Cys 341.1440244 319.741 Lys-Lys 341.1551216 371.824 .gamma.-L-Glu-.epsilon.-L-Lys 342.1072215 248.51 L-Saccharopine C00449 HMDB00279 160556 16927 343.0912468 326.4845 D-Maltose C00208 HMDB00163 10991489 47937 343.1220662 431.509 Tryptamine C00398 HMDB00303 1150 16765 343.1887358 43.847 Deoxythymidine 5'-phosphate (dTMP) C00364 HMDB01227 9700 17013 345.0415681 397.1295 Desoxypeganine 345.2115531 114.9695 Oxyphencyclimine 345.2226334 358.7805 9-cis-Retinal C16681 HMDB06218 6436082 527124 345.2403767 45.8445 Dihydrocapsaicin 346.1775333 227.893 2-Phenylbutyric acid HMDB00329 7590 346.2001509 44.5365 Adenosine monophosphate (AMP) C00020 HMDB00045 6083 16027 348.0692076 412.663 N-Acetyl-D-lactosamine 348.1245435 286.069 Etodolac C06991 HMDB14887 3308 4909 348.1746343 88.58 Inosine 5'-monophosphate (IMP) C00130 HMDB00175 8582 17202 349.0527915 430.123 Trp-Cys 349.1411738 237.571 Enalaprilat 349.1773587 326.943 Fisetin 350.0703412 410.753 7-Methylxanthine C16353 HMDB01991 68374 48991 350.1361523 246.449 Meloxicam 351.0379255 339.4705 Phe-Trp 352.1635158 157.031 Retinol (Vitamin A) C00473 HMDB00305 445354 17336 353.1760485 33.92 Ajmalicine C09024 353.1902995 245.177 Triadimefon 354.1253986 238.379 Lys-Phe 354.2084361 466.057 Ranitidine 356.1833996 221.571 Benomyl 357.0909816 206.394 Pregabalin 357.2114816 146.7165 Deoxycholic acid C04483 HMDB00626 222528 28834 357.2838236 319.295 N-Acetylglucosaminylasparagine 358.1247246 385.021 Ile-Tyr 358.1704671 360.7995 Norharmane 359.1226755 288.969 Methacholine 359.2277466 45.514 Isomaltose C00252 HMDB02923 439193 28189 360.148221 393.094 D-Mannose C00159 HMDB00169 18950 4208 361.136116 385.996 Arachidonoylglycine 361.2536863 261.1995 sn-Glycerol 1-phosphate C00623 362.1833773 210.334 20-Hydroxyarachidonic acid C14748 362.2669648 41.482 Abacavir C07624 HMDB15182 441300 421707 363.0681484 314.9795 Quinaldic acid C06325 HMDB00842 7124 18386 364.1275425 290.1755 norpropoxyphene 364.163122 378.373 10-Hydroxycamtothecin 365.1149219 238.2525 Arg-Glu 367.1704804 265.553 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-Docosahexaenoic acid C06429 HMDB02183 445580 28125 367.2059125 47.673 His-Phe 369.0870354 294.7115 beta-Octylglucoside 369.1105287 238.53 Eicosapentaenoic Acid ethyl ester 369.2251984 39.991 N-Desmethylselegiline 369.2313294 242.2745 Fluoxetine 370.1690777 407.8875 Methysergide 371.23806 287.7085 Compactin 373.2429199 215.9395 Indoleacrylic acid HMDB00734 15030923 375.1279874 148.2575 (-)-Tylocrebrine 376.1846693 247.74 Phenacetine 376.2173446 235.1535 Riboflavin C00255 HMDB00244 493570 17015 377.1448267 199.943 Glycyl-L-leucine C02155 HMDB00759 92843 185298 377.2484113 273.79 Pregnenolone C01953 HMDB00253 53477678 16581 377.266221 34.953 1-Salicylate glucuronide HMDB10313 3084023 895259 378.0882844 404.4425 Mefloquine 379.1193517 348.7235 Nafcillin 379.1194832 324.817 Papaverine C06533 HMDB15245 4680 121716 381.1749141 150.0925 Progesterone C00410 HMDB01830 5994 17026 381.1796334 236.922 Nateglinide 381.2224672 46.731 24,25-Hydroxyvitamin D3 381.3095071 44.375 Alpha-D-Glucose 1,6-bisphosphate C01231 HMDB03514 82400 18148 382.027964 426.032 Famciclovir 382.1747535 43.7565 7-Oxocholesterol 383.3286121 32.17 Pantoprazole 384.0754669 410.8035 S-Adenosyl-L-homocysteine C00021 HMDB00939 439155 16680 384.1131976 390 Propoxyphene C07481 384.1846455 372.671 Desmosterol C01802 HMDB02719 439577 17737 385.3451663 31.8035 D-Mannitol C00392 HMDB00765 6251 16899 387.1380762 373.7415 (+)-Muscarine cation 387.2584627 216.0415 Trimethobenzamide 389.2008897 131.986 Adenosine 2',3'-cyclic monophosphate HMDB11616 6076 17489 393.0677017 362.297 L-Aspartyl-L-phenylalanine HMDB00706 93078 385866 394.9762101 103.258 Vitamin D2 (Ergocalciferol) C05441 HMDB00009 5280793 28934 397.3441562 31.813 S-Adenosylmethionine C00019 HMDB01185 16757548 15414 399.1424903 445.3865 L-Palmitoylcarnitine C02990 HMDB00222 11953816 17490 400.3413412 155.6285 1H-Indole-3-propanoic acid 401.1508836 325.4365 RU-0211 408.248417 186.973 Miconazole 414.9992305 350.5325 N-Carbamylglutamate C05829 419.0871716 406.6495 Pro-Ser 422.2247142 46.013 Bestatin 423.0535878 89.303 Neolinustatin 423.1828604 283.7015 Caffeine C07481 427.1312011 214.5735 Xanthurenic acid C02470 HMDB00881 5699 217069 428.1156141 205.162 Stearoylcarnitine HMDB00848 6426855 428.3707377 152.7345 Cannabidiol 429.09884 401.9515 Ibuprofen C01588 HMDB01925 3672 5855 430.3002356 247.132 Celastrol HMDB02385 122724 63959 433.2713625 33.1855 trans-Zeatin C00371 HMDB12204 439.2273662 125.698 Propoxur 441.2070259 369.451 Uridine 5'-diphosphate (UDP) C00015 HMDB00295 6031 17659 446.0438692 386.469 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 454.2930782 181.395 Flavin mononucleotide (FMN) C00061 HMDB01520 643976 17621 457.1092847 390.7715 Val-Asn 463.2522796 140.595 Nalidixic acid 465.1690703 312.9145 1-Myristoyl-sn-glycero-3-phosphocholine 468.3074978 174.327 Lisinopril HMDB01938 5362119 43755 472.1721028 145.305 Terfenadine 472.3187002 291.0215 N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid [TES] 476.1676603 451.949 Verapamil C07188 HMDB01850 2520 9948 477.2685516 41.1635 Ergothioneine C05570 HMDB03045 5351619 4828 478.2149506 319.148 Cyclopamine 478.2636868 399.469 gamma-Tocopherol C02483 483.3145851 366.129 Taurolithocholic acid C02592 HMDB00722 53477716 36259 484.309743 121.695 gamma-Tocotrienol C14155 487.2387631 352.791 Cytidine 5'-diphosphocholine (CDP-choline) C00307 HMDB01413 13804 16436 489.1121924 424.0555 1-Palmitoyl-sn-glycero-3-phosphocholine C04230 496.338733 176.134 1-Eicosatrienoyl-sn-glycero-3-phosphoethanolamine 504.2995414 171.83 Leu-Ile 506.4021411 182.4095 Cytidine C00475 HMDB00089 6175 17562 509.1578062 226.863 1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine 510.3883013 176.927 N-Palmitoylsphingosine C00195 520.5056066 33.924 Ile-Glu 521.2911905 288.777 Maltotriose C01835 HMDB01262 439586 522.2002843 442.837 1-Stearoyl-sn-glycerol 3-phosphocholine 523.3569006 167.3805 Lyso-PAF C-18 528.4227378 118.231 AFMK C05642 529.220248 113.613 Ile-Asp 531.1991622 126.049 Val-Met 535.2089926 398.764 Harpagoside 536.2136584 27.424 Ile-Lys 536.4041581 174.364 Flumequine HMDB41895 3374 540.1882973 420.718 5'-Deoxyadenosine C05198 HMDB01983 439182 17319 541.1712583 376.8955 ADP-ribose C00301 HMDB01178 192 16960 542.0655656 410.8895 Raffinose C00492 HMDB03213 10542 397485 546.2004258 425.463 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine 550.3846862 163.574 Phe-Val 551.290421 286.6925 Tyr-Ser 554.2527031 367.538 5,2'-O-dimethylcytidine 560.2799228 218.127 1-Palmitoyllysophosphatidylcholine 560.3445452 306.126 Ile-Met 563.245945 482.2755 Theaflavin 564.1375279 480.7595 1-Oleoyl-sn-glycero-3-phosphocholine C04230 566.3059152 183.295 Val-Phe 567.2565849 93.171 Biliverdin C00500 HMDB01008 5353439 17033 583.2517162 39.227 Tyr-Asp 593.2132786 345.2045 Phe-Asn 597.2142005 345.9325 Glutathione disulfide C00127 HMDB03337 975 17858 613.1564329 476.348 UDP-N-acetylglucosamine C00043 HMDB00290 445675 16264 625.1122468 415.5475 Diosmin 626.2025001 293.051 Maltotetraose C02052 HMDB01296 439639 649.2162391 475.533 Bebeerine 655.2956402 395.3425 Nicotinamide adenine dinucleotide (NAD) C00003 HMDB00902 5893 15846 664.1134173 416.899 Nicotinic acid adenine dinucleotide (NAAD) HMDB01179 165491 18304 665.0973357 425.485 Stachyose C01613 HMDB03553 439531 17164 667.2265979 475.5715 Glycogen C00369 HMDB00757 439177 28087 684.2616789 27.87 Matairesinol C10682 HMDB35789 345761 755.2653039 447.835 Thioetheramide-PC 780.5521133 121.912 Flavin adenine dinucleotide (FAD) C00016 HMDB01248 643975 16238 786.1616571 380.124 1-Stearoyl-2-oleoyl-sn-glycerol 3-phosphocholine (SOPC) HMDB08038 788.6088332 130.025 Sphingomyelin (d18:1/18:0) C00550 HMDB01348 5283588 17636 797.5487219 132.3725 PC(16:0/16:0) C00157 HMDB00564 452110 810.4688695 181.4045 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine 824.5758669 155.501 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) C00157 826.5340911 116.726 Maltopentaose HMDB12254 13489094 61952 829.2794353 488.593 N,N'-Diacetylchitobiose C01674 HMDB03556 22833609 849.3438413 456.002 Fexofenadine C06999 1025.552562 171.567 METABOLITES_END #END