#METABOLOMICS WORKBENCH stuppie_20140203_9070021_mwtab.txt DATATRACK_ID:30 STUDY_ID:ST000040 ANALYSIS_ID:AN000060 PROJECT_ID:PR000018 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Isotopic Ratio Outlier Analysis Global Metabolomics ofCaenorhabditis elegans PR:PROJECT_TYPE IROA labeling study PR:PROJECT_SUMMARY We demonstrate the global metabolic analysis ofCaenorhabditis elegansstress PR:PROJECT_SUMMARY using a mass-spectrometry-based technique called isotopic ratio outlier PR:PROJECT_SUMMARY (IROA). In an IROA protocol, control and experimental samples are isotopically PR:PROJECT_SUMMARY with 95 and 5%13C, and the two sample populations are mixed together for PR:PROJECT_SUMMARY extraction, sample preparation, and LC-MS analysis.To illustrate the utility of PR:PROJECT_SUMMARY for global metabolomics, we exposed wild-type (N2) worms to a heat shock (30 PR:PROJECT_SUMMARY heat shock at 33 C), which causes significant, widespread changes in PR:PROJECT_SUMMARY We collected and analyzed material from the exometabolome (all material that PR:PROJECT_SUMMARY release in the supernatant) and the endometabolome (homogenized total extracts PR:PROJECT_SUMMARY the worm bodies). PR:INSTITUTE University of Florida PR:DEPARTMENT Biochemistry & Molecular Biology PR:LABORATORY Edison PR:LAST_NAME Edison PR:FIRST_NAME Arthur PR:ADDRESS R3-226 Academic Research Building, Department of Biochemistry & Molecular PR:ADDRESS PO Box 100245, Gainesville, FL 32610-0245 PR:EMAIL aedison@ufl.edu PR:PHONE (352) 392-4535 #STUDY ST:STUDY_TITLE Heatshock response of C. elegans using IROA (I) ST:STUDY_SUMMARY - ST:INSTITUTE University of Florida ST:DEPARTMENT Biochemistry & Molecular Biology ST:LABORATORY Edison ST:LAST_NAME Stupp ST:FIRST_NAME Gregory ST:ADDRESS - ST:EMAIL stuppie@ufl.edu ST:PHONE - #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Caenorhabditis elegans SU:TAXONOMY_ID 6239 SU:GENOTYPE_STRAIN N2 SU:AGE_OR_AGE_RANGE Young Adult SU:GENDER Hermaphrodite SU:SPECIES_GROUP Invertebrate #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Control_1P Heat shock:control | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Control_2P Heat shock:control | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Control_3P Heat shock:control | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Control_4P Heat shock:control | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Control_1S Heat shock:control | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Control_2S Heat shock:control | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Control_3S Heat shock:control | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Control_4S Heat shock:control | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Test_1P Heat shock:heat shock | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Test_2P Heat shock:heat shock | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Test_3P Heat shock:heat shock | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Test_4P Heat shock:heat shock | Metabolome:endometabolome SUBJECT_SAMPLE_FACTORS - Test_1S Heat shock:heat shock | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Test_2S Heat shock:heat shock | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Test_3S Heat shock:heat shock | Metabolome:exometabolome SUBJECT_SAMPLE_FACTORS - Test_4S Heat shock:heat shock | Metabolome:exometabolome #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE whole young adult C. elegans Heat shock | supernatant Heat shock | whole young CO:SAMPLE_TYPE C. elegans Control | supernatant Control CO:COLLECTION_METHOD centrifugation | Filtration (0.2 micron) | centrifugation | Filtration (0.2 CO:VOLUMEORAMOUNT_COLLECTED 225,000 worms | 10 mL worm water | 250,000 worms | 10 mL worm water #TREATMENT TR:TREATMENT_SUMMARY Heat Shock: Two successive synchronous generations of wild-type C. elegans (N2) TR:TREATMENT_SUMMARY grown in S-complete buffer at 22C containing 5% 13C-labeled E. coli. Upon TR:TREATMENT_SUMMARY the young adult stage, the population was washed from E. coli using standard TR:TREATMENT_SUMMARY and was divided into four replicates. Each replicate was treated with a 30 min TR:TREATMENT_SUMMARY shock at 33 °C followed by incubation at 22C for 1.5 hours. Control: Two TR:TREATMENT_SUMMARY synchronous generations of wild-type C. elegans (N2) were grown in S-complete TR:TREATMENT_SUMMARY at 22C containing 95% 13C-labeled E. coli. Upon reaching the young adult stage, TR:TREATMENT_SUMMARY population was washed from E. coli using standard procedures. TR:TREATMENT Abiotic TR:TREATMENT_DOSE 30C | 22C TR:TREATMENT_DOSEDURATION 30C for 30 minutes; 1.5 hours at 22 C before harvest | 22C for 30 minutes; 1.5 TR:TREATMENT_DOSEDURATION at 22 C before harvest TR:ANIMAL_ACCLIMATION_DURATION - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Supernatant (endometabolome) was separated from worm pellets (exometabolome) by SP:SAMPLEPREP_SUMMARY The supernatant was filtered, lyophilized, and resuspended in 100 ?L of LC-MS SP:SAMPLEPREP_SUMMARY H2O. Worm pellet (endometabolome)was separated from supernatant (exometabolome) SP:SAMPLEPREP_SUMMARY centrifugation. The worm pellets were homogenized using a Biospec SP:SAMPLEPREP_SUMMARY in 80% methanol, dried under nitrogen and resuspended in 100 ?L of LC-MS grade SP:PROCESSING_METHOD filtration with 0.2 micron nitrocellulose, frozen at -80C, lyophilized and SP:PROCESSING_METHOD in 100 ?L of LC-MS grade H2O. homogenization with Biospec Mini-Beadbeater-8 in SP:PROCESSING_METHOD methanol, dried under nitrogen and resuspended in 100 ?L of LC-MS grade H2O. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Three microliters of each sample were injected onto a Thermo Scientific Gold aQ CH:CHROMATOGRAPHY_SUMMARY × 2.1 mm, 1.9 ?m) column using a column temperature of 40 °C and a flow rate CH:CHROMATOGRAPHY_SUMMARY 600 ?L/min with a gradient of solvent A (0.1% formic acid in water) and solvent CH:CHROMATOGRAPHY_SUMMARY (0.1% formic acid in acetonitrile) from 100% solvent A for 1 min followed by a CH:CHROMATOGRAPHY_SUMMARY gradient to 20% B in 6 min, a linear gradient to 60% B in 2 min, a linear CH:CHROMATOGRAPHY_SUMMARY to 95% B in 4 min, held for 2 min, and a 3.5 min return to the starting CH:CHROMATOGRAPHY_SUMMARY The inlet to the Orbitrap was held at a temperature of 320 °C, and the S-lens CH:CHROMATOGRAPHY_SUMMARY Level was set to 35%. The FR resolution was set to 70?000 at m/z 200. The CH:CHROMATOGRAPHY_SUMMARY achieved was routinely less than 1.5 ppm, externally calibrated. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Accela 1250 CH:COLUMN_NAME Thermo Scientific Gold aQ CH:COLUMN_TEMPERATURE 40 °C CH:FLOW_GRADIENT A (0.1% formic acid in water) and solvent B (0.1% formic acid in acetonitrile) CH:FLOW_GRADIENT 100% solvent A for 1 min followed by a linear gradient to 20% B in 6 min, a CH:FLOW_GRADIENT gradient to 60% B in 2 min, a linear gradient to 95% B in 4 min, held for 2 CH:FLOW_GRADIENT and a 3.5 min return to the starting composition CH:SAMPLE_INJECTION 3 ?L CH:SOLVENT_A 0.1% formic acid in water CH:SOLVENT_B 0.1% formic acid in acetonitrile CH:ANALYTICAL_TIME 18.5 min #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE Thermo Scientific Q-Exactive Orbitrap/positive mode #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Samples were analyzed using a mass range of m/z 70-800 in positive and negative MS:MS_COMMENTS mode, externally calibrated, using a Thermo Scientific Q-Exactive Orbitrap mass MS:MS_COMMENTS equipped with an Open Accela autosampler and an Accela 1250 pump (San Jose, MS:MS_COMMENTS The Q-Exactive was equipped with a heated electrospray ionization (HESI) MS:MS_COMMENTS which operated at a spray temperature of 500 °C, a spray voltage of 3 kV, and MS:MS_COMMENTS and auxiliary gas flow rates of 60 and 10 arbitrary units, respectively. MS:MS_COMMENTS were extracted from the ms data using proprietary MATLAB IROA scripts. Ratios MS:MS_COMMENTS each feature (heatshock/control) were calculated for each replicate. Ratios MS:MS_COMMENTS normalized by setting the median log-fold change for each sample to zero MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE 3 kV MS:MASS_ACCURACY 1.5 ppm MS:SCAN_RANGE_MOVERZ 70-1000 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples Control_1P Control_2P Control_3P Control_4P Control_1S Control_2S Control_3S Control_4S Test_1P Test_2P Test_3P Test_4P Test_1S Test_2S Test_3S Test_4S Factors Heat shock:control | Metabolome:endometabolome Heat shock:control | Metabolome:endometabolome Heat shock:control | Metabolome:endometabolome Heat shock:control | Metabolome:endometabolome Heat shock:control | Metabolome:exometabolome Heat shock:control | Metabolome:exometabolome Heat shock:control | Metabolome:exometabolome Heat shock:control | Metabolome:exometabolome Heat shock:heat shock | Metabolome:endometabolome Heat shock:heat shock | Metabolome:endometabolome Heat shock:heat shock | Metabolome:endometabolome Heat shock:heat shock | Metabolome:endometabolome Heat shock:heat shock | Metabolome:exometabolome Heat shock:heat shock | Metabolome:exometabolome Heat shock:heat shock | Metabolome:exometabolome Heat shock:heat shock | Metabolome:exometabolome 10-Formyltetrahydrofolate 3143761.9320 2521664.9830 4276349.0850 2397104.2500 1987619.5740 1592328.5870 2563463.7880 1150827.0710 1_2_3-Trihydroxybenzene 14779675.2800 12899868.7800 26814312.9100 20291995.6400 10001323.8100 8717723.8750 17760696.5300 15211727.4700 1_2-Dihydroxy-3-keto-5-methylthiopentene 9515449.0230 9972803.9260 12550933.4800 10093000.7400 10280472.6100 12006394.0800 14451540.8400 11429750.6600 1_7-Dimethylguanosine 1466589.4370 1402458.7600 3084994.4400 1639600.5760 1784769.4450 1739357.1620 3365884.6190 2125680.9920 1-Aminocyclopropanecarboxylic acid 72728261.1100 78154484.0600 77661200.6900 83669627.8400 90673670.7800 94805501.6600 94036837.5200 91980047.8300 2633488.6450 2238203.3150 2930394.2290 2729064.4820 15550782.4900 5893399.0740 10793933.5400 12150169.2100 1-Cyano-2-hydroxy-3-butene 2829070.4260 3177156.0230 2523187.7700 4156032.7770 5041562.0390 4336612.8750 1H-Indole-3-carboxaldehyde 310915.5986 645992.1875 1452031.3830 342171.4063 849462.8574 1749928.6170 1-Methylguanosine 138966.8477 690756.3516 497527.7041 590587.0630 147540.2090 842991.8481 535767.4893 659253.5713 779173.5215 776905.2275 726900.6196 642853.5649 575939.9346 422452.5698 396584.0596 349411.5186 1-Methylhistidine 5723421.8750 7863582.3590 8991365.3670 3415444.5160 6634833.6640 9540261.1900 10038167.4800 4447886.6720 1-Methylinosine 259713.5386 218565.5381 161590.8687 380381.0127 254674.2603 171514.7422 (-)-1-Methylpropyl 1-propenyl disulfide 566903.0820 222241.6436 1191115.8680 1908476.8870 529793.2773 258234.4199 1120145.8850 1820485.3890 1-Pyrroline 57981.8623 184117.2734 921436.5645 746033.3955 23352.9023 115801.1641 442564.0801 386291.5435 1-Pyrroline-2-carboxylic acid 2792202.7770 26046.5063 1047063.2340 806741.0938 1193883.3050 69914.9141 460693.8281 537414.4673 66626.7754 232603.4805 (+)-2_3-Dihydro-3-methyl-1H-pyrrole 1994548.8350 2882739.9070 2672962.0260 3233504.9520 2621088.2990 4056586.2020 3675772.6830 4508422.1040 44239.9990 160386.3428 147166.3027 121214.3638 356164.6719 573763.2500 844759.1426 949479.3496 2_6 Dimethylheptanoyl carnitine 321001.9102 610728.0449 1324115.2240 253307.7227 111809.8574 162524.8184 547097.8838 109960.3164 2-Aminobenzoic acid 646041.7227 1684448.4840 1856252.1170 1414278.5160 567754.3369 1194305.2050 1182940.8300 1434862.5410 2-Aminomuconic acid 1064752.7370 117688.9033 2302875.4070 1334970.6480 1438328.8520 202003.9648 3767476.9090 2037366.9470 10337755.5700 12366608.5200 12287378.1600 14250228.6500 10035208.3400 12275459.2800 11753507.4700 13664209.8900 2-Aminonaphthalene 144202.1631 136187.0020 647138.0801 452833.8262 199382.7354 250774.6973 747509.5098 560262.7334 2-Benzoxazolol 152200.3496 209895.1064 204738.2900 161240.2007 319521.5547 309241.2153 2-Furancarboxaldehyde 16673052.4100 11140101.3400 14095219.7400 14307918.7800 11698457.8800 8322919.9220 11051274.4100 9662596.1060 13881937.1100 15703204.6700 19801341.4000 17385148.6700 10740405.7400 12868835.8600 15957775.2200 15403429.1300 2-Furanmethanethiol 175808.5566 385410.1284 64238.1904 201093.8379 217280.2168 381907.2856 81755.4160 135906.1172 2-Hydroxyadipic acid 11111933.2500 4144008.5160 5704547.6330 1253830.3480 6084110.3360 2287551.7420 3442944.8440 973507.2930 13136926.4100 12229157.0200 19937174.8500 13646593.0600 9103333.9920 7794738.0310 13181050.5200 10847124.7500 2-Hydroxyfelbamate 249511.1240 1329796.7930 940520.0366 973936.4121 4793399.6750 3877993.4140 2-Keto-6-acetamidocaproate 388252.8789 1851367.8810 1887551.5890 1613789.8890 297934.3867 1431136.3230 1650371.3460 1228130.8950 152616.8984 205190.5474 120143.6240 201600.2197 2-Keto-glutaramic acid 27516.1460 56353.7524 22439.6392 42137.5020 63789.6279 34495.0586 2-Methylbutyroylcarnitine 88111570.9700 112573271.3000 117724595.3000 111558877.0000 68045493.7100 96300849.8800 102387572.7000 75595559.1900 1787061.1700 1567841.1970 2807887.0530 2751879.7060 1898270.8650 1572194.5430 2653773.1040 2909418.4820 (±)-2-Methylthiazolidine 2147507.9570 2388750.7580 4090789.7680 957534.8516 1395004.2700 1498028.5430 2421317.4410 582474.4531 129202.8164 115827.7681 2-Octenoylcarnitine 166020.7383 462503.1592 322826.8994 112058.4287 236615.9292 206438.8721 2-Oxoarginine 1972616.9580 2103850.0540 2452334.2170 2588403.5550 4069118.9960 5100935.5950 5091795.0500 5397159.5310 869178.4893 1191092.2270 2-Phenylacetamide 47739635.8600 62437340.3900 74001186.6600 70435773.1700 41384708.7800 58622062.4200 68501983.2500 61021493.8400 2-Pyrrolidinone 1100099.0550 1658920.5270 1759122.1250 1635896.3050 1569514.4140 3734201.5470 3178097.7810 3072965.9300 (2R)-2-Hydroxy-2-methylbutanenitrile 7037202.5760 7275150.6950 4365017.0350 9218440.0790 3271652.9610 3798315.9780 1898846.4100 4504240.6170 8869105.1480 9689261.6990 9772864.3380 9680170.3050 6145941.4450 4702898.5740 5536633.0040 5169031.9140 2-Undecyl-4(1H)-quinolinone 818726.4141 485882.1807 1153818.6790 1390546.1160 1733576.1930 1111852.5540 2633708.2340 3021097.6230 3_3^-Thiobispropanoic acid 7276810.3830 5635866.9140 9737124.1720 3768880.2190 13068986.0300 11592770.8900 18548862.1100 5594088.3750 15787404.4000 18554795.1800 17714722.8400 17959733.4800 14146148.4800 15667762.3100 15035721.9700 16137610.6700 3_4-Methylenedioxyamphetamine 1583258.5030 2471558.2880 1238214.7650 1501830.8860 2365370.2010 1002129.0910 2367258.9260 2938003.0390 3663611.3910 3648286.3000 2448846.0620 2955729.6450 3503611.2300 3286722.9200 3-Amino-2-piperidone 78461710.7500 75143672.7200 91323328.2000 62473561.5500 94725714.0900 96448156.3300 111343275.0000 75591647.6600 112776.8105 112020.5723 369852.4023 226545.7227 146108.8203 237312.8438 3-Dehydrocarnitine 2093098.3200 2839856.5940 1030496.4320 1443015.9530 1937957.0290 702211.3555 3-Dehydroxycarnitine 22471770.3000 52330721.6800 59564869.2200 48903099.4700 48724317.3400 116068432.0000 133292241.2000 101895708.1000 1518358.0000 2430765.6330 1381293.3710 2339195.6480 3-Hydroxy-2-methyl-[R-(R_S)]-butanoic acid 637629.1748 123228.1709 676354.6885 415438.8936 268511.6152 47223.6328 380106.9224 242898.4033 3-Hydroxyanthranilic acid 218372.4810 677049.0547 239703.5508 217148.9795 800549.5625 223903.0649 3-Hydroxydodecanedioic acid 188299032.5000 202224528.4000 224865631.3000 218503399.0000 49053595.5700 54350780.7700 61174623.2700 58329573.2200 58159277.3600 65206231.2000 76640779.7900 81254298.9500 49439106.4900 52656415.9800 61550300.8900 70663925.4500 3-Hydroxysebacic acid 49255.1431 357696.3560 143881.6484 82408.1987 293796.3115 140664.0576 3-Methyladenine 23167275.7500 20262630.8600 33512549.5000 26144983.8500 21866531.9800 20888706.2900 34370847.6400 25441632.2900 12722608.5600 14204566.0000 17991667.8100 16792510.1100 9020823.3390 9689865.1290 12197203.3300 12085544.1300 3-Methylguanine 28820312.2600 19909761.6500 29666307.8000 27485435.6100 23297447.2600 16492340.7600 24234352.3500 21190460.4500 12093824.3600 13131012.7400 12635385.3100 17013315.4700 6637488.4460 7454006.0200 8560198.6870 10068209.2300 3-Methyl sulfolene 21163148.5500 25917733.7900 38291216.9000 29168666.5400 14496938.2200 19710937.8000 27729806.4000 20164129.2300 1170087.7030 1439738.9760 1779443.8110 1544005.7370 971606.2813 1194648.6220 1407272.0920 1434917.6410 4a-Carbinolamine tetrahydrobiopterin 372932.5508 684504.9956 355618.8521 579976.0474 324444.5059 254799.5137 309832.3721 175492.0479 124925.0938 133388.8379 4-Amino-1-piperidinecarboxylic acid 57388.9956 56803.1455 63763.4614 62322.3926 37956.2568 48909.7993 40794.9648 61969.1680 60123.5752 94096.0703 4-Aminobutyraldehyde 3505804.9550 4299367.0230 5210376.2190 4612482.5410 6381729.4140 7157308.7500 8265346.3360 7839287.0550 4-Guanidinobutanoic acid 1576604.2250 4179725.3690 3037049.9280 2784408.6190 2918273.4900 6650523.6890 5051723.0590 4815524.2540 4652098.8570 6100208.5450 6411336.5650 6631941.7570 7847372.7660 8960231.1230 8426999.6480 9426831.6930 4-Hydroxy-2-butenoic acid gamma-lactone 15998909.4500 11362756.6500 13011836.3300 13472256.8100 11018991.6600 8043520.5820 10272080.7900 9687147.8520 14639113.2700 13713338.6500 15250376.4300 10412787.1600 11844404.4000 11101518.9500 13240249.3100 10209142.4400 4-Hydroxybutyric acid 48742.8164 50163.2275 64265.9307 41856.3477 57617.2207 62315.4980 4-Hydroxyphenylacetylglutamine 60041.9634 3005859.4460 2254322.7330 3069327.8420 67013.0713 4255959.4740 3478427.6200 5264489.4110 5-Aminolevulinic acid 2810121.4750 3180773.8520 3259713.5860 2703441.5000 4093894.5630 4730381.4380 5000090.6720 2703183.9380 5722491.6000 6075900.7270 4812608.2040 4733953.1560 56374001.3100 34485529.7700 38268781.5500 36955440.2500 5-Aminopentanal 26040.3193 239786.8096 80161.7070 460354.0078 608832.4336 646941.4307 1033578.7380 936768.3921 1059276.8790 955712.4126 1388716.6680 1368102.5400 5-Aminopentanamide 11693560.5000 13869851.0500 12877235.8400 14783152.6900 6296076.7830 7967930.1480 6662876.7340 6956692.6330 14500727.4400 8785891.7190 15986331.5600 14639860.2300 11380701.6500 4030780.2500 9691323.1480 9400951.8520 5-Hydroxy-2-furoic acid 618574.1709 606688.6318 317021.6636 573665.3320 1160434.6150 999982.2666 619737.8984 961425.8438 40604.3389 318255.6729 315035.1475 180519.5488 1042144.5610 1518708.3210 5-Hydroxyindoleacetic acid 493153.8730 121533.0889 548036.5059 643326.1689 185730.8799 682049.6387 5-Hydroxyisourate 274978.3652 63391.7168 49193.8418 93853.2949 221336.1377 73066.4131 46861.5898 83219.4326 5-Hydroxytryptophol 120674.7061 74554.7646 946816.3086 1061266.0280 2191298.2290 1821032.4240 868987.7158 1115768.3070 2129013.1540 1745610.9080 5-L-Glutamyl-L-alanine 373314.7891 454229.4478 1059514.3550 826172.6768 521765.5078 616540.7676 1279917.4900 1256065.3130 5-Methylcytidine 54585.7593 242719.4102 217375.0908 440760.6631 90394.6187 328650.9043 321707.3125 600445.0205 5-Methylcytosine 4470727.0310 5590677.0440 3749363.3590 4611853.6490 3894826.8150 4622191.7040 3162358.5160 3958395.6700 5^-Methylthioadenosine 17754514.6600 8979129.9260 18215926.3800 18975347.2000 18506513.3300 11261687.7900 20475814.0200 20020861.8000 6-Acetyl-1_2_3_4-tetrahydropyridine 338101.2813 593363.7910 1700144.4710 223656.2949 476881.8477 761830.6289 1976511.3590 309971.4004 7-Aminomethyl-7-carbaguanine 47796160.9400 59071135.9600 69315239.4300 66653300.3100 41295871.7700 54594169.1500 62550694.5100 56477407.8500 64241334.7100 74389535.0400 82849596.5300 80395273.0600 59934044.2000 67063984.4300 74900895.1300 74024051.5900 8-Hydroxy-7-methylguanine 1027767.6820 655929.0591 452204.2734 1177510.8320 492999.2227 387304.1836 234300.4854 225599.0586 600409.4580 214369.7700 226682.3423 659048.4404 8-Hydroxyguanine 684700.3228 252058.8813 754802.0166 867429.9531 702303.7407 298901.4395 769289.9063 825498.5635 37883.2935 139995.8340 Acetylisoniazid 21610334.1100 21825087.9800 28686485.3300 27681885.5200 20807922.9100 24938544.2900 30665283.0800 27332421.8100 353064.8516 282312.8711 Adenine 51809707.2500 51869471.6500 78266252.1900 94985314.2100 59065098.5900 57355163.9900 96106344.1400 99987716.6800 212111.7705 456284.3223 640745.3789 503597.9443 1730263.4890 2864664.8250 3799227.3720 3466595.7510 Adenosine 140717966.8000 346553.1328 94924761.3800 9861380.7070 131974736.3000 433703.0957 97489642.7700 9333806.8680 4636304.9870 7303408.0880 18514307.5000 18105784.7700 15482108.5000 21882079.8000 56692413.2500 62105009.8600 Adenosine monophosphate 247277669.0000 411622044.1000 377954427.3000 310103159.4000 243200453.3000 445920634.4000 389051351.8000 301227184.0000 605272.8955 1126700.1360 1910688.4220 1362253.2740 16135454.8800 22464259.6300 43476887.1700 36088009.5000 Agmatine 145590.1602 238002.9805 14119686.3300 14358504.4800 15596480.7500 12799173.8700 52399400.8400 45733347.7800 46060659.0200 40777331.7500 Alanyl-Isoleucine 11749202.1200 12094816.5900 13162681.4500 13912992.7000 14735774.7000 15368490.7100 16031449.8300 17103796.9900 737174.9980 1514505.0420 2148841.5000 2127222.9600 1063771.5850 1697583.8870 2489172.7350 2647430.2230 Alanyl-Proline 887820.1875 1926363.9380 921137.1016 2084982.1130 1129172.9530 768425.7813 1657122.2890 933770.9766 1396552.8050 1142632.2890 2050572.7810 1053518.1130 Allantoic acid 32359460.0000 32882288.3900 26893081.3300 26790884.5300 30820403.4400 31704037.7100 25748067.5200 23106606.8100 125077174.9000 124251041.3000 161875662.3000 142499558.9000 115468163.5000 113098056.7000 145422409.1000 128821664.6000 Allantoin 78329174.5600 70500910.9200 60012880.1700 72823682.1300 73549409.1500 69851909.9400 62386189.0300 68746344.7500 169615784.8000 182899435.0000 214126970.5000 175330584.6000 209915278.4000 204074223.3000 237821856.8000 217038468.5000 Allocystathionine 5725199.4490 1298063.4840 1378815.5080 1847425.2660 7996573.0370 2035377.5350 2132886.6800 2524559.7030 Allysine 155460.9766 514502.3477 3131062.9280 1649492.2460 192846.9150 480829.9297 3237741.4880 1513912.6060 Alpha-N-Phenylacetyl-L-glutamine 1448183.0010 1870489.7240 2910083.0210 3445800.7630 755321.0747 925469.8188 1587411.3950 2039055.9820 Aminoadipic acid 780748926.4000 912489497.3000 958932705.5000 727011212.5000 692131299.6000 844961676.9000 828455522.5000 618894827.5000 1069410223.0000 1024247419.0000 1261894221.0000 982575591.0000 1100263110.0000 1002262871.0000 1214029586.0000 1092391031.0000 Arachidonic acid 340641.1221 472967.8730 1316878.6730 569913.5547 709569.8228 2052215.8380 Ascorbic acid 2007428.0820 778532.7275 1320515.5940 2447931.3340 1020680.4420 1716379.4260 Asparaginyl-Glutamate 9469697.5270 8683776.3900 12512077.8600 10152565.7400 9873319.5890 13843473.0600 507073.4102 667331.4756 Benzoic acid 4941413.6740 5128246.4900 9634136.4630 9300399.8440 5023793.0720 5235771.2730 9417049.4880 8294224.1020 beta-D-Glucopyranosyl anthranilate 5369281.9700 7335698.9610 7004205.0460 6348862.7120 6789956.6890 8873652.9600 8975938.2910 8851515.6780 Biotin 2670454.5600 3573731.2750 4459539.8920 4245062.4400 2884092.2490 4510254.6500 5158013.3700 4670214.5370 Butyrylcarnitine 23868702.0900 34888512.7200 36422108.5200 35686334.3000 14250850.5900 20398654.8700 21791509.2800 22019608.4200 Cadaverine 301780.8350 1464144.9780 381004.3311 139306.9141 388416.6851 1577881.1170 275312.3438 95484.3340 221840.4648 925638.2930 754072.3857 1770689.7150 4154424.7950 3535363.9260 Carglumic acid 204490.8516 506225.7168 291260.9492 264723.5908 431479.9375 645190.0313 459380.9688 264623.9141 Cascarillin 16266681.7300 16182532.2300 Cinitapride 1387604.5580 257771.9727 3028937.6850 409215.7363 41501.5210 1120282.9900 cis-4-Carboxymethylenebut-2-en-4-olide 377042.8477 380793.6826 2957816.6100 386815.1299 407061.3027 2733665.5700 cis-Aconitic acid 235131.1338 232959.5854 265808.5713 482728.4688 500341.9697 534978.0410 132680.6465 445496.9648 Citicoline 33369068.3200 17198445.3200 27038726.7000 35039745.0900 50003937.2700 26228835.4300 41910528.2700 47878237.8500 Citramalic acid 182407.8984 199232.7598 350649.8984 254547.6055 201134.4014 325176.4502 390738.9180 350692.9829 1527834.8920 1206999.1640 780731.9297 580643.0820 759954.0830 554075.3926 338403.7246 246517.9482 Citric acid 352022.0723 209803.0664 260809.4180 426375.0859 505572.0410 683262.1875 Citrulline 14017407.4300 31012042.7700 1253985.2010 1136063.1010 1899646.9880 1330548.4220 7146506.0310 3162896.5250 5044904.0790 4996560.3380 Coumarin 1512621.8320 2574803.8720 4560450.6250 4899607.6390 1353473.5350 2361369.1440 4417517.3950 4735970.7320 Cyclic AMP 3758616.1800 4341610.6170 5492918.0390 5392587.0600 6558627.9280 5577703.5940 6974800.5040 9712261.3630 Cyclohexanone 5212515.9960 7356400.7770 8466075.8990 7954447.0200 2561983.0900 3871660.3040 4921157.4380 4053993.2580 7837320.0650 8963284.4540 10373342.8900 9617694.5780 8663894.3820 9076321.5230 10100359.8400 9784006.6200 Cysteinylglycine 1986153.5870 1183185.6790 2500687.7100 1864579.6340 1258717.3460 2436901.0510 Cytidine 208657.4609 999983.0566 1823269.0670 1695541.5480 515545.7813 2194463.4470 3433357.8360 4183394.9790 Cytidine 2^_3^-cyclic phosphate 1970867.7850 1164866.7730 1114321.7200 3907567.4420 2642898.1580 1000286.0630 1101450.5780 5704206.4890 Cytidine monophosphate 1028613.2600 6027182.3330 2592872.1090 1678099.0030 1394299.0470 8537109.0200 3371947.2110 1611566.4980 Cytosine 3632856.8750 2777760.1800 3316048.5470 3935502.9690 5707802.1880 5256144.7340 5786370.6560 6943753.9060 1863916.5610 1083354.4960 1983776.6170 1964121.5430 1584387.2360 750700.5645 1660671.2230 2118299.3910 D-Alanyl-D-alanine 3865433.0120 1218150.5000 13452087.1900 3302433.9220 6524224.5780 1547394.3520 20262852.5900 5176028.9690 Deoxyadenosine 161621.8770 2580306.8980 5283942.7320 5073286.9500 382424.7813 3427237.6240 6229164.2390 7080387.9220 Deoxyribose 1-phosphate 5383645.3940 3587715.1650 4979564.8010 5899704.3500 4303548.1480 3173601.1570 4447581.3520 4809057.8350 143400.7109 222559.4121 360957.9844 235326.6563 549475.9258 808842.5195 D-Erythrose 4-phosphate 268024.1631 353792.6016 176855.7363 160995.8003 172356.2988 57119.1138 D-Glucose 4309261.7030 2755146.0800 1787473.7030 3665860.3130 2980657.3440 1765669.8750 7721327.0060 10029078.6000 9581255.8560 9831160.6250 12744869.3200 10985908.9100 10999080.3000 13468213.5100 Diacetoxyscirpenol 5321986.3660 166818.3521 388590.8115 5282010.8190 358737.8501 303038.6934 Diacetyl 603194.1602 705271.6094 226625.1797 3443844.7660 2398409.7190 661122.2422 Diaminopimelic acid 11853632.3000 33532407.9100 22507431.5700 51951896.3700 15662755.9100 46534748.0700 32415430.6100 67628548.9200 996680.5527 25947428.0800 2513664.2210 49581976.0000 1421665.6500 45864263.1300 4510618.8560 97177888.1100 Diethylphosphate 1677942.6350 963311.3047 545210.0820 1226980.6040 1755745.1350 925526.2637 571576.7129 1168188.4800 Dihydro-4-mercapto-3(2H)-furanone 241949.1875 398104.6094 693784.1836 295945.0938 290099.8906 410178.4531 891509.5889 306344.8164 Dihydrothymine 36962.4502 135979.6836 157634.8740 57018.6143 218697.2402 267666.6172 Dihydrouracil 1713444.1070 1819022.8110 3028016.8540 2604705.7420 2408208.3950 2201657.2290 3493158.5780 3587425.6910 3915262.4710 5008024.9060 5158596.0630 5297705.5630 1038959.1330 1326947.0220 1197775.6900 1379698.9490 Dimethylethanolamine 1265365.8710 3146213.9380 964972.7734 2608976.1210 495369.8652 1020310.2420 249708.5391 1114451.7250 Dimethyl fukiic acid 3571188.4240 4434685.3070 5318482.0070 4325657.7250 4613160.0780 6062980.7870 7480303.8120 6300513.0150 Dimethyl-L-arginine 162835730.5000 160615204.3000 227038019.5000 179784535.7000 171225001.7000 178639311.5000 246010630.4000 186174436.2000 50219421.7300 63462253.4800 76085825.8000 69190737.4200 46522710.1300 51789582.3500 63787619.5800 72777437.0300 Dipropyl disulfide 14492446.3600 23409822.8200 25050748.6000 25360436.0800 13672577.7100 21136824.9600 22848626.5200 21591097.1500 156537.1797 766933.1963 3904049.0360 1946047.7120 585047.7695 2130738.1780 8445751.0700 4970645.6490 Dodecanoylcarnitine 213323.6392 1126068.8630 434487.5464 317317.3608 247922.2598 1333865.1550 618854.9517 388177.8398 Eicosapentaenoyl Ethanolamide 3719919.5990 6643150.1270 1994892.4820 10033664.8700 4210133.0200 6508441.2710 2179640.1000 10606890.3800 Ergothioneine 14156147.2900 16489034.2400 20281920.8200 14895405.2400 24113120.1200 28037974.3900 36461897.8700 23443671.4300 (-)-erythro-Anethole glycol 1-glucoside 520825.3433 253027.0874 312493.0420 419228.5039 188191.9966 169676.4463 Ethyl tiglate 691827.7646 98521.7383 412462.6260 133973.7520 828735.0151 134504.1978 682315.0107 186353.8145 Formiminoglutamic acid 26691465.5100 16232664.8900 29930262.6600 21718043.3200 40878349.2500 28095868.3400 52337309.8800 35444879.8600 88033501.8900 111651308.5000 140762139.3000 83247304.5300 82952082.8100 96283137.5800 122638991.7000 80206367.4200 Fructose 6-phosphate 12068540.6600 13126858.0700 18210577.0300 14032401.6700 8879323.8720 9508124.1780 14091573.5700 12578737.5100 Galactosylglycerol 293278.3955 226901.6602 902220.8047 297577.8633 295965.7090 1264557.3230 Gamma-Aminobutyric acid 14079187.8300 20389048.9700 25975794.6300 18968674.9400 19928605.0200 41725258.6300 31249021.2200 25387644.0600 64085.4258 44885.4053 208663.0742 132452.5029 Gamma Glutamylglutamic acid 780188.6890 1123851.5200 1592291.3080 1927383.6350 1406606.0560 1887213.7340 2638159.7190 3690170.5330 Genipin 69132.9194 261889.9038 195075.6582 99521.1343 401354.1436 254063.3794 Gluconic acid 947486.2402 250975.7754 1529819.7500 1383291.9690 266959.1172 1599667.9670 Glucosamine 602911.7617 533799.6055 412718.4063 377143.8672 3662186.4380 3394156.7250 5076668.3210 2838736.8350 3436516.9530 3121632.2230 4352090.1900 2978813.8690 Glutaminyl-Phenylalanine 274982.6387 1935220.0220 166541.1982 428077.5000 2366835.0330 258243.3125 Glutaric acid 248126.2832 332098.5322 216898.3394 327372.5371 431248.4399 370440.2383 Glutathione 123321742.4000 85218290.8400 157338659.3000 4137701.2670 109686093.8000 79546277.3400 146069531.8000 4012481.8600 Glycerophosphocholine 1511643986.0000 1734577915.0000 1980102180.0000 1516930228.0000 1774111963.0000 2125210918.0000 2387921960.0000 1766199190.0000 25286343.0400 27543138.2100 33481779.6800 28566563.2900 129102274.4000 98239045.3400 119648921.0000 146507560.6000 Glycerylphosphorylethanolamine 41215753.0200 34136165.6200 38179331.0900 37916342.0200 39283546.4500 35003616.0000 39448996.9100 35842049.9400 1266287.3980 2423151.9100 3440017.4900 3256680.2110 2118792.8440 3732517.9810 5502483.1480 5373047.1130 Glycyl-L-leucine 502089.6758 1518262.8160 1103671.3280 2188152.8030 477231.1875 1868485.4530 868103.1914 2361827.7310 Glycylproline 22866534.5700 66997317.5900 1104768.6880 24775147.2100 32497252.5900 98929832.9500 1648020.9920 33636473.2800 33280214.2500 61159908.9200 71122464.9200 62640370.5100 62811867.2000 106041867.1000 127775240.2000 130613642.3000 Guanine 484138143.7000 139292341.4000 469445189.2000 384790266.8000 445325433.7000 133305590.1000 457275476.7000 347025709.3000 40759.9121 54679.6855 Guanosine 46771893.9800 42187831.7900 44045396.3000 46555430.3500 29540928.7400 30174605.4900 33342958.7500 37795871.1600 4172527.7420 2481163.4620 9608732.8360 11760932.9200 8099233.6470 3471637.5230 11922863.1200 19345562.7700 Hawkinsin 109713.6387 385862.6313 303903.6187 100125.6245 274829.7217 249194.5249 Heptanoylcarnitine 399457.5171 597429.5771 894566.8457 1168144.1720 243174.3638 291176.8799 425994.6250 570732.2021 1095276.4510 327478.1035 735767.1880 981363.2583 357733.1543 112009.9941 241892.3887 387532.3613 Herculin 798282.4624 576479.0586 1334390.5860 1538173.2510 1501000.8850 1220243.1580 2711595.3270 2886339.9280 Hexanoylcarnitine 94352.0708 393860.0566 940469.3916 928424.0098 130233.9487 600120.9355 1138314.5680 1261526.3750 Hexyl glucoside 964143.4067 1598532.4080 1880451.3320 1563434.4130 684336.6133 1275764.0840 1502199.2140 1292373.5070 843499.6323 703902.4390 908947.8945 933301.9688 Histamine 651887.5635 3012747.6930 1860432.2230 1751942.1430 683033.6807 3147212.5610 2076812.6110 1688170.2270 Histidinyl-Tryptophan 167667.8530 152655.5020 154661.3740 279197.6953 Homo-L-arginine 25489948.2500 13157718.3800 36269214.7700 28907269.9000 29648375.5600 15534490.4700 44660871.9100 34608039.7500 15755726.3200 15891601.6500 18361902.5000 15043883.6900 31298629.3500 22454751.7400 31949592.1800 35165064.4300 Hydroxybutyrylcarnitine 574280.9531 986864.6470 131262.7222 354795.6792 677611.5630 71282.6445 Hydroxyprolyl-Valine 1999454.0650 2883197.9730 4931666.8330 4680270.6460 1527726.0300 2359260.7980 3707216.6580 3789429.6130 Hydroxyvalerylcarnitine 1115720.5830 2339502.4400 3539361.1370 2187591.4460 248082.2710 471169.5449 666550.1406 536282.7368 69726.7422 107253.9468 Hypoxanthine 12713336.8500 11862730.1600 15063045.2700 34879629.0700 22286621.6000 11096670.8100 21677448.9800 39616476.5500 2292550.4840 4191538.9600 5040693.9980 5385526.7250 8071919.4510 9474531.6280 10194612.4500 11682750.8000 icas16 199847.7144 350193.8359 317879.4434 278480.4453 404783.4043 296620.4600 Indole 209359.6523 287727.4844 346175.0234 237832.1279 253325.0410 268807.7432 Indoleacrylic acid 185524544.4000 245749549.6000 319211160.2000 270861798.5000 202738612.4000 311448692.7000 387889583.2000 308706522.9000 24117886.0700 29224518.6700 32112589.8500 31742301.6300 60297204.5700 53482983.7800 67452164.9600 77680773.2500 Inosine 86898032.2800 131573474.3000 116329043.0000 106038245.6000 77098419.5500 123475705.3000 112131038.2000 100465149.8000 54221.2827 369425.5977 Inositol cyclic phosphate 831262.5137 523488.4971 886781.4502 1026150.3300 718234.3003 541453.0894 954642.0195 990954.8965 Isoleucyl-Tyrosine 4914535.9110 10047665.4900 12869907.7200 9055113.4020 4792340.1060 10339574.5000 13447827.4900 8520803.8560 6089047.2890 4746377.9550 8850066.6590 10973116.7700 6049325.2540 4501797.9400 8664538.7940 10539686.7300 Isoleucyl-Valine 467835.4531 718498.5664 716716.1152 606466.7065 341682.4551 605388.1343 726441.1582 514431.2539 Itaconic acid 1045856.6880 826819.3594 685846.2344 2470332.1250 1815739.3130 769732.5938 L-Acetopine 26395033.5800 28286299.8000 37356186.8700 33073790.4400 27453401.4700 30071411.4500 39322592.0000 32432725.8000 2248084.1690 3032521.6360 5378254.5490 4241994.8480 2148272.3060 2828956.1350 4691692.7990 4373314.1550 L-Acetylcarnitine 236991495.9000 325037597.7000 389609326.2000 143786374.9000 124404022.0000 196229394.9000 227411030.0000 83673562.0200 30411207.9500 37952814.4900 27044589.0900 557443.7139 34562079.2900 40808409.3800 27409305.1900 560873.1680 L-Arginine 1201440819.0000 748283242.9000 917618964.2000 937172567.0000 1819667039.0000 1190688084.0000 1474324587.0000 1464126640.0000 6751584.3670 12451199.4300 9132919.3750 11584188.0400 20427544.4100 32176471.0500 24386580.6100 32745070.4800 L-Asparagine 3417292.1720 4991708.9920 3518519.4380 1700142.1840 954031.6914 1227489.3850 945754.6299 446610.2344 L-Aspartate-semialdehyde 122081.2412 178744.7598 246808.2139 282251.3135 453059.3945 421771.7031 654191.4863 842824.6602 L-Aspartic acid 11935673.3700 9086859.0160 5011693.6410 8256212.2810 35924520.1600 25799064.6900 16097972.5600 19684489.7200 1231109.6910 1411885.1950 1136515.2810 1400393.5630 15441354.8100 9662811.3130 10002608.4000 10834985.8800 L-Carnitine 505148602.6000 500023907.8000 626088256.0000 558957543.1000 511271003.3000 542096240.3000 670351928.3000 540047648.1000 11157176.5500 8881653.9260 9042212.6680 9453714.2770 50253840.7900 24601081.2900 27805216.2800 39232545.0900 L-Coprine 185579.0962 189218.3916 113083.4204 389806.1069 435869.0396 284003.5605 Levetiracetam 1168761.9920 733629.5801 551112.2275 1889643.5650 803200.3672 566116.6406 382188.2676 1570902.1430 942003.8135 2640794.8210 4074848.4180 1760762.4180 974248.2529 2381639.5990 3740071.2870 1603076.4360 L-Glutamic acid 2250511479.0000 2320989305.0000 2562117631.0000 2745345053.0000 2973672183.0000 3132773589.0000 491115.0469 23208439.8800 3281414.0000 96707491.1700 L-Glutamine 54259421.6900 316742.8672 30100024.3400 107304169.4000 97350290.7700 434678.4570 47153959.1900 199477314.8000 2151724.6330 1950677.3830 3286844.8950 3396930.9280 3313331.8280 2223042.1250 4231134.7500 5041707.2520 L-Histidine 47433681.5400 50122976.8400 30093457.6200 25579938.6000 49387293.7000 54592695.3000 32541518.2900 25637299.2500 Linoleoyl ethanolamide 187720.1133 59487.3896 648492.8672 140709.7813 57142.9688 487762.7822 L-Kynurenine 1623954.1560 4096244.3830 4355001.6550 6356917.9910 1681174.6980 4903612.1060 4934476.6350 6770619.3400 L-Leucine 42760113.2200 58264751.5000 51706017.4200 54585826.4100 45150181.3400 65659902.0000 57180054.2700 57411844.7700 255932.9170 232711.1553 269742.6855 5852925.6170 391902.7031 4908047.4610 L-L-Homoglutathione 501886.2715 1521990.0610 1225467.6710 398979.3447 1490228.1250 1170369.4370 L-Lysine 120664010.8000 138596585.4000 187174992.7000 224644443.1000 158330708.6000 186908090.6000 243138235.8000 283752744.4000 25168451.7100 25208887.4800 25839586.1200 26670286.7800 179710557.0000 98880073.8100 125888811.7000 183938782.9000 L-Malic acid 120188.3799 115910.4717 191645.0635 178233.4785 142083.1943 217978.8418 268279.9785 287690.0449 184643.7031 93314.6875 324975.6729 214075.0527 L-Methionine 100842989.0000 155136773.4000 187319790.2000 133172481.5000 61823579.8700 105999098.2000 120634286.5000 87368052.0900 4269085.7340 5004700.0570 6068307.7080 5197430.2660 4513362.8160 4258505.3260 4698037.6820 5149136.5450 Lotaustralin 11439660.6700 16835069.6700 20770244.8800 16473408.1000 17501247.8100 25800697.8900 30367226.2700 22635057.8500 L-Phenylalanine 2609792667.0000 3938148100.0000 4868241457.0000 4335899416.0000 2361681398.0000 3747231712.0000 4616992121.0000 4075906881.0000 27519573.6700 26090768.0600 34640829.1200 33407436.5900 66326148.9100 36606415.1800 51227594.8800 54659537.6600 L-Proline 37591487.2900 29944739.5500 36359998.7400 37157210.0300 22894598.2300 20578277.3800 22064480.3300 22172191.6500 474347.6914 229415.3145 490428.6611 275121.1875 2062102.1720 327470.6748 734191.8164 701173.4883 L-Threonine 40907535.1700 42212782.4500 42093861.6200 46644061.8800 122963333.9000 137036437.6000 134945898.6000 134460422.9000 848086.2617 652697.8906 758276.8340 708734.3047 6479777.6410 2361840.0940 4182306.5940 3769520.1020 L-Thyronine 156462.2803 1345318.0620 1187023.9550 649646.3242 70286.5635 690315.4199 715009.0498 372827.7227 222343.5625 242751.2632 209592.8145 235062.0430 L-Tryptophan 291671673.9000 377995314.4000 514173048.9000 417608571.2000 287513545.8000 429340389.8000 560798351.4000 423270128.3000 38068159.7300 42272150.4300 51787158.5400 48316590.3900 80570008.1100 68207966.0300 89644028.5000 104587402.7000 L-Tyrosine 504016200.4000 651402877.4000 823198561.5000 736603454.5000 344151387.3000 481859430.8000 584406458.4000 503028355.1000 2660143.2550 5003147.6480 5744258.2680 7256829.5810 6866426.2470 7651193.4710 8630139.3130 11777283.7700 L-Valine 1525698386.0000 1989518081.0000 2132799182.0000 2013687876.0000 2105573951.0000 2775567537.0000 2864104803.0000 2653510218.0000 9063393.2810 10382726.0200 8393724.9020 9958420.4040 63317267.1900 62597765.2800 46551701.5600 49512006.8900 LysoPC(14:0) 5410451.4430 4497461.3110 2096988.1250 13259948.9600 5356277.6890 4613974.9270 2349646.8850 12017547.5100 LysoPC(14:1(9Z)) 3006857.6090 437014.9980 629346.2192 2396200.3760 4458900.8150 800546.8818 1281896.5020 4080096.9650 LysoPC(15:0) 2790735.0360 757089.9053 1060044.7860 9056948.9760 3153100.0560 1027568.9530 1227459.8030 9690486.8180 LysoPC(17:0) 5900718.7220 3060442.6920 1274663.9700 14282255.3500 6682895.3440 4012088.8240 1650744.1250 15028398.3900 LysoPC(18:0) 1741669.8210 762300.6655 5602816.3820 3545187.6480 1753215.6810 9486517.2670 LysoPC(18:1(9Z)) 420313.2153 285171.1504 1362941.2190 4532724.4940 538671.0107 513477.2344 1820691.6480 6493201.2900 LysoPC(18:2(9Z_12Z)) 259448.6777 737591.4336 526361.3662 668443.2451 382858.4531 753752.2852 587842.9351 707622.0352 LysoPC(20:1(11Z)) 205532.0688 164415.0996 652777.0342 295184.9482 257254.5933 766021.7734 LysoPC(20:2(11Z_14Z)) 1663498.7250 2005660.1000 857695.2285 1599983.5000 1734890.6940 598574.6602 LysoPC(20:3(5Z_8Z_11Z)) 708888.6475 451552.5117 180554.3589 649669.7500 739316.8545 189399.2007 LysoPC(20:4(5Z_8Z_11Z_14Z)) 792898.2637 620520.5859 431577.2607 1270396.3520 821983.5352 713350.4966 LysoPE(0:0/14:0) 141443.8594 235672.2705 576813.8662 196324.4053 87193.0322 275699.3926 LysoPE(0:0/14:1(9Z)) 498993.2422 373917.9551 411143.4609 364521.4150 247990.8203 199026.4058 LysoPE(0:0/16:0) 1244697.3160 479825.3359 126609.4805 4235061.6520 1980185.1310 729653.3623 190529.9863 5834323.2310 LysoPE(0:0/16:1(9Z)) 2157323.9600 1003408.7090 789521.6226 3135012.2340 3231137.5390 1748514.7650 1449127.2010 5008403.9230 LysoPE(0:0/18:1(11Z)) 504964.9443 2537095.5170 437728.1250 844833.2324 3519980.9340 661108.3438 LysoPE(0:0/18:2(9Z_12Z)) 2214406.9420 194195.1924 249649.2705 655692.3193 2231358.5150 249256.9336 302955.1367 545817.8618 LysoPE(0:0/20:1(11Z)) 3581624.2800 2898391.7530 613478.0430 7517629.4550 3968407.1110 3644095.0970 806380.1343 7683236.2800 LysoPE(0:0/20:5(5Z_8Z_11Z_14Z_17Z)) 7673826.0390 1240846.8440 2527029.3550 21860318.9800 7554514.1640 1410647.6430 2814453.7920 22528995.9100 LysoPE(0:0/22:1(13Z)) 468932.1216 155543.1040 325500.1416 8392985.8780 772313.3145 271885.7065 328159.5186 8467702.9770 Maleic acid homopolymer 24114705.4700 13075930.6300 5470917.0630 15512821.5900 7686799.5000 3948303.7500 Methionine sulfoximine 223711.8613 323950.2100 264514.4307 58663.6406 736966.3955 1296788.8870 930552.1816 276048.8779 93927.9380 182099.5166 469001.7007 373118.5293 347439.0771 468329.6323 1050887.5590 849488.0420 Methionyl-Serine 3503581.8590 2749793.2580 3938497.9220 2574524.5470 5458244.7500 3484981.8590 5811636.7810 3119006.5000 3631134.5590 5468489.3200 3389531.2030 4196655.9140 4067529.0390 5568417.9930 3941568.5310 4842284.7310 Mevalonic acid-5P 5807563.6250 8738913.8130 N1-Acetylspermidine 26930158.6400 10658607.9100 32447522.1700 4072254.9530 22633787.6300 9244032.5940 30095565.2800 3377494.8750 N-(1-Deoxy-1-fructosyl)phenylalanine 270952.2886 116479.2334 77696.9951 333288.2749 112004.3955 119587.3750 N-(1-Deoxy-1-fructosyl)tryptophan 208689.9668 703660.4404 306534.1719 533734.7358 645438.8594 2515492.5710 979655.2578 4928942.0560 N-(1-Deoxy-1-fructosyl)tyrosine 115661.5928 121949.3252 697872.3755 335043.6865 144047.7227 132409.2930 550183.8477 317238.8086 N2-Succinoylarginine 72143.3687 67763.7471 614965.6387 837127.5244 1883292.0650 1553102.4380 636314.2959 1036705.0690 2761160.0370 2157967.2510 N2-Succinyl-L-ornithine 24762990.4100 29238681.0200 41864527.3100 32335841.3500 25300346.3600 30909584.6600 44321277.8900 33074578.5800 1556955.0200 3113602.9920 3230735.3130 3755044.3340 1522999.6620 3072294.1470 3021104.4290 4018375.5000 N-(3-Methylbutyl)acetamide 149450.4351 196621.4868 204147.5244 261771.4277 389580.7168 444347.4648 N6-Carbamoyl-L-threonyladenosine 2559240.3980 1198653.4810 3250183.0690 3259258.8050 3148748.7320 1863350.6850 4440058.7050 3899534.9190 N6_N6_N6-Trimethyl-L-lysine 5643545.4420 7356602.6580 10512956.7700 9218016.0120 5410504.8010 6911051.2020 10420486.2400 7896169.2170 249138.6094 616704.6152 N-a-Acetyl-L-arginine 51226562.9100 68455097.1600 87133721.7600 59241115.3900 58840393.3500 82446427.6600 105506956.1000 72462725.6100 9923578.5480 14382926.9200 19109794.3700 16007186.4600 10170651.8400 13704406.6300 18353814.6200 16322109.8000 N-Acetylcystathionine 2601673.8220 3450960.7120 3359485.0700 3743322.6400 1836654.2230 2675806.2040 2473565.7540 2626747.5130 257354.5000 209980.3359 148279.6953 210082.6060 N-Acetyl-D-glucosamine 1664985.8950 1848581.2310 1751957.7310 781105.4941 787073.4727 544236.4277 33534074.4400 37381135.7000 25971169.3400 30904518.7000 19136529.8500 18050959.1000 11974509.6400 18784749.4100 N-Acetylglutamic acid 422909.9707 453931.2920 228596.9590 438976.4902 514880.3848 201931.7539 426642.2593 682282.6646 N-Acetylglutamine 1331644.1960 1756757.1410 2661077.7400 1181917.8590 1486153.7250 2297895.5460 N-Acetylhistidine 2332538289.0000 2700976344.0000 3145189405.0000 2558094314.0000 2029610639.0000 2457220512.0000 2840378976.0000 2232700359.0000 86276253.3200 106813347.9000 95784424.8100 124394000.3000 72442811.2400 78129249.5600 71294764.3800 110429988.8000 N-Acetyl-L-aspartic acid 284762.3789 547894.3135 441173.9531 777832.5078 2827554.9450 4088234.2030 7300763.2520 3838042.6560 2700558.0820 4165009.2090 6803692.0740 3395377.3670 N-Acetyl-L-methionine 1033661.4430 1861509.5740 4045959.9920 2284695.9260 627090.6904 955554.1543 2036239.5180 1144335.6740 N-Acetylornithine 414658.3125 403951.3789 464576.5645 483622.0391 463598.9414 369950.8613 2486173.9570 4716371.0310 5747956.8590 2056166.3440 2423228.8750 4454479.2150 4849477.8090 2082139.5780 N-Acetylserotonin 472047.5132 1165868.6940 1074516.8820 782037.6318 564270.4775 1637435.5090 1463749.2500 1094849.8170 232987.3652 311299.5918 650960.6255 497521.8828 624877.7407 895821.3428 1465027.4100 1219406.3950 N-Carbamoylputrescine 143661430.4000 144055252.7000 168738870.7000 140183541.6000 245936991.3000 239093680.3000 295296179.3000 223999029.9000 116282.5605 365081.7578 101242.9883 489385.8750 1276532.4320 641632.7109 Neurine 131178362.5000 148679868.1000 159976429.4000 140654622.4000 276893157.8000 264031618.7000 278539864.0000 308387776.8000 N^-Formylkynurenine 165735.3311 955995.2207 864894.6123 573601.6484 255263.4063 1092996.0200 1023207.4410 651751.0996 N-gamma-L-Glutamyl-L-methionine 4164773.5750 5611230.7800 6872498.0190 5991050.5290 4934397.5390 6863167.6500 8845153.2950 7316107.9700 638670.1943 1457777.8430 2142281.4420 2237563.9290 520768.2051 1428273.7430 1961280.1630 2181100.9150 Niacinamide 7854444.9820 1440873.0180 624818.9629 4212213.3200 7673487.9790 1491691.7500 710817.5859 3726259.9240 174601.8130 276785.9932 565077.1543 1255250.2680 Niazimin A 762074.5039 1348192.1450 860218.2969 994736.1118 647016.2539 1018675.3300 681950.7148 592990.8770 Nicotinamide ribotide 35874571.5800 7263253.7730 29081206.0600 19555027.7500 33878164.2900 8716806.6950 29560914.7500 18854696.8300 Nicotinic acid 224841514.0000 803809479.0000 560748948.5000 392958000.6000 277206189.0000 893655374.6000 641996149.0000 467363835.3000 8028599.6870 9033018.3830 10459157.7500 8565979.5550 19706809.5700 16982399.4500 21329635.3400 21563296.4300 N-Isobutyl-2_4_8_10_12-tetradecapentaenamide 77657.1733 294336.6240 288803.5117 593797.1523 1711522.1020 1240920.9490 N-Methylcalystegine C1 357331.8613 417242.1929 301608.9258 328512.8384 372413.3555 288998.8281 Norfuraneol 146610.4648 234828.2939 171907.5762 265063.8828 398765.4336 210187.0742 305669.3086 3337331.6200 6206925.8210 3203050.9990 265186.7383 2529714.7940 4993121.3090 2867277.4810 Ophthalmic acid 60998609.4400 60848911.5100 80142857.7400 77056746.4100 55285809.7600 57099646.8900 72822766.0600 68898400.9500 Ornithine 8365755.0030 7822365.3210 12194676.3300 3799850.7190 6272412.9880 7090388.1990 9686250.6290 3071351.7110 50905.4170 267501.0859 Oxitriptan 285372.4336 498824.4121 328119.9077 864488.7085 308110.9648 512535.4326 369394.3320 921570.8047 Oxoglutaric acid 51071.5537 182003.3789 32435.4102 80182.1826 224307.7344 51567.7656 61877.9214 238763.5020 Palmitoleoyl Ethanolamide 1189543.7780 5919968.7730 1901104.2730 4957958.2800 1124244.1590 5173999.2890 1821732.7060 4595988.5630 Pantetheine 248425.5186 374414.4634 698183.9429 297514.4775 481302.9395 1037147.7950 Pantothenic acid 117330877.2000 170550775.0000 194362764.7000 169746147.0000 108211086.7000 164411776.3000 188727116.2000 154626647.3000 22446377.9400 30650357.8200 33833975.7700 32072634.6500 26992175.1700 34600015.4900 36957668.8600 37096739.0800 p-Cresol glucuronide 3896926.0670 5214068.7810 3687842.0980 5279092.9520 4795411.0710 6352824.4320 4838750.9120 7550970.9550 Pectic acid 526689.5859 649842.2734 356792.0684 235841.0664 375408.8281 292228.8179 Penbutolol 1024751.5670 496790.2695 923260.8477 321107.4824 202772.6699 217518.2549 Pentobarbital 1336918.6250 2635191.0930 2238231.1000 2835892.9850 1639329.0570 2973946.4490 2614690.3200 3333671.1060 Phaseolic acid 112947.7944 187926.8149 134709.5806 71523.1553 189524.4297 132735.7783 30658.2876 62748.2329 Phenylpyruvic acid 94331325.9200 125254185.5000 152710489.1000 143288885.0000 73891698.2100 109374165.9000 124501930.7000 113838901.5000 229634.1172 347272.8740 Phlorin 1320616.7140 2868942.4400 3074913.1480 4839600.0430 1004856.7970 2422216.1450 2336366.9810 3931224.7640 Phosphodimethylethanolamine 1314054.2030 434678.6875 3895253.4530 3310488.5550 5092645.8830 3880640.7500 3201303.4690 2154457.6170 3518911.1760 3099030.5940 Pipecolic acid 114262090.0000 93391023.9000 105817384.0000 111469751.9000 146018532.3000 129284946.8000 141933857.5000 145347573.0000 4131070.6720 7331005.3260 4670055.6910 5055843.4220 31466716.9900 30960900.4100 26711060.5600 38769248.5300 Piperidine 708342.4648 1862211.3250 978864.8760 776989.6641 4263074.3300 8190297.2040 5700018.0080 6596126.6720 Pirbuterol 11812019.7700 18166978.8900 25301510.4800 13678765.6200 12562225.8800 20865926.7200 27347777.4400 13864501.7900 Porphobilinogen 306556.9478 661455.5352 799652.3862 220406.2441 255029.7793 585025.4995 781439.7744 177907.2598 179797.2383 520401.3521 889012.7139 144207.7363 455166.6431 769458.9531 Pramipexole 750256.7861 607945.4297 909966.8721 738414.6753 1833030.7560 1729852.8440 2146261.1540 2194105.7230 Proline betaine 1783337.7990 1578841.0820 1875279.7950 2704406.5060 3026583.7030 2935807.9300 4884232.0020 5751395.3540 5594779.4720 6316352.6540 7503616.9010 8833069.1120 8309662.9670 10403225.8900 Prolylhydroxyproline 12666412.2800 13309305.9400 24540714.3100 15845860.2400 15786989.2100 17085268.5400 32428474.8400 19519699.4000 Propionylcarnitine 187786071.3000 554272576.9000 589620530.2000 479045681.4000 275262837.1000 744802522.7000 793439903.8000 679320785.4000 87579.1143 226592.2803 2090239.5540 215655.5757 290771.4365 625508.5996 4720785.0470 718962.1909 Pterin 4322785.2750 2343011.7160 5844604.3460 5586584.3210 4107460.1610 2220930.3580 6533699.9340 5412373.3220 2142643.7100 2700828.4670 2640815.0020 3481064.7750 2314434.1320 3449539.6290 3298842.4610 4913406.6560 Pteroside B 174300.3301 292619.5195 Putrescine 37025544.0100 10988863.7100 36323081.0000 37339530.4200 30553435.1000 9358223.8010 31027146.3600 29518278.0300 Pyridine N-oxide glucuronide 455196.3262 205026.5771 435259.9160 1318663.4790 499483.7949 304781.8413 524548.5605 1586481.0860 Pyridoxal 3712625.8030 4938817.6740 6114358.1370 5608160.6120 4612474.7520 5943230.5470 8047040.5520 7758176.8850 Pyridoxal 5^-phosphate 2806815.9020 2667352.1490 2116277.7950 3475133.5470 4640098.6020 4335014.4520 3893445.6010 5261516.6150 Pyroglutamic acid 651331482.8000 679313840.8000 706431336.4000 757200119.0000 31864102.6600 692620.4688 466424.3594 748179.4844 (S)-2_3_4_5-tetrahydropyridine-2-carboxylate 88767.9766 231208.5977 421602.9570 181061.3008 210932.8945 397475.2734 (S)-4-Hydroxymandelonitrile 1027255.8050 2126420.9950 2138984.5910 1693421.0140 1609393.9730 3270078.5910 3328412.6820 2557618.4940 (x)-1_2-Propanediol 1-O-b-D-glucopyranoside 8449138.4220 8761713.3080 164629.5928 215205.3135 (+)-2,3-Dihydro-3-methyl-1H-pyrrole 1994548.835 2882739.907 2672962.026 3233504.952 2621088.299 4056586.202 3675772.683 4508422.104 44239.999 160386.3428 147166.3027 121214.3638 356164.6719 573763.25 844759.1426 949479.3496 2-Methylthiazolidine 2147507.957 2388750.758 4090789.768 957534.8516 1395004.27 1498028.543 2421317.441 582474.4531 129202.8164 115827.7681 (S)-2,3,4,5-tetrahydropyridine-2-carboxylate 88767.9766 231208.5977 421602.957 181061.3008 210932.8945 397475.2734 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside 8449138.422 8761713.308 164629.5928 215205.3135 1,2,3-Trihydroxybenzene 14779675.28 12899868.78 26814312.91 20291995.64 10001323.81 8717723.875 17760696.53 15211727.47 1,2-Dihydroxy-3-keto-5-methylthiopentene 9515449.023 9972803.926 12550933.48 10093000.74 10280472.61 12006394.08 14451540.84 11429750.66 1,7-Dimethylguanosine 1466589.437 1402458.76 3084994.44 1639600.576 1784769.445 1739357.162 3365884.619 2125680.992 2,6 Dimethylheptanoyl carnitine 321001.9102 610728.0449 1324115.224 253307.7227 111809.8574 162524.8184 547097.8838 109960.3164 3,3'-Thiobispropanoic acid 7276810.383 5635866.914 9737124.172 3768880.219 13068986.03 11592770.89 18548862.11 5594088.375 15787404.4 18554795.18 17714722.84 17959733.48 14146148.48 15667762.31 15035721.97 16137610.67 3,4-Methylenedioxyamphetamine 1583258.503 2471558.288 1238214.765 1501830.886 2365370.201 1002129.091 2367258.926 2938003.039 3663611.391 3648286.3 2448846.062 2955729.645 3503611.23 3286722.92 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid 637629.1748 123228.1709 676354.6885 415438.8936 268511.6152 47223.6328 380106.9224 242898.4033 5'-Methylthioadenosine 17754514.66 8979129.9 18215926.4 18975347.2 18506513.3 11261687.8 20475814.0 20020861.8 6-Acetyl-1,2,3,4-tetrahydropyridine 338101.2813 593363.791 1700144.471 223656.2949 476881.8477 761830.6289 1976511.359 309971.4004 Cytidine 2',3'-cyclic phosphate 1970867.8 1164866.8 1114321.7 3907567.4 2642898.2 1000286.1 1101450.6 5704206.5 LysoPC(18:2(9Z,12Z)) 259448.6777 737591.4336 526361.3662 668443.2451 382858.4531 753752.2852 587842.9351 707622.0352 LysoPC(20:2(11Z,14Z)) 1663498.725 2005660.1 857695.2285 1599983.5 1734890.694 598574.6602 LysoPC(20:3(5Z,8Z,11Z)) 708888.6475 451552.5117 180554.3589 649669.75 739316.8545 189399.2007 LysoPC(20:4(5Z,8Z,11Z,14Z)) 792898.2637 620520.5859 431577.2607 1270396.352 821983.5352 713350.4966 LysoPE(0:0/18:2(9Z,12Z)) 2214406.942 194195.1924 249649.2705 655692.3193 2231358.515 249256.9336 302955.1367 545817.8618 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 7673826.039 1240846.844 2527029.355 21860318.98 7554514.164 1410647.643 2814453.792 22528995.91 N6,N6,N6-Trimethyl-L-lysine 5643545.442 7356602.658 10512956.77 9218016.012 5410504.801 6911051.202 10420486.24 7896169.217 249138.6094 616704.6152 N'-Formylkynurenine 165735.3311 955995.2207 864894.6123 573601.6484 255263.4063 1092996.02 1023207.441 651751.0996 N-Isobutyl-2,4,8,10,12-tetradecapentaenamide 77657.1733 294336.624 288803.5117 593797.1523 1711522.102 1240920.949 Pyridoxal 5'-phosphate 2806815.902 2667352.149 2116277.795 3475133.547 4640098.602 4335014.452 3893445.601 5261516.615 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 10-Formyltetrahydrofolate 8.16965 UFLORIDA_MS_RI 122347 C00234 3209 UFLORIDA_FEATURE 1,2,3-Trihydroxybenzene 0.6406975 UFLORIDA_MS_RI 1057 C01108 1726 UFLORIDA_FEATURE 1,2-Dihydroxy-3-keto-5-methylthiopentene 5.033175 UFLORIDA_MS_RI 5462190 C15606 2020 UFLORIDA_FEATURE 1,7-Dimethylguanosine 0.8513975 UFLORIDA_MS_RI 160130 2836 UFLORIDA_FEATURE 1-Aminocyclopropanecarboxylic acid 0.60757875 UFLORIDA_MS_RI 535 C01234 1574 UFLORIDA_FEATURE 1-Cyano-2-hydroxy-3-butene 0.63845 UFLORIDA_MS_RI 91586 1559 UFLORIDA_FEATURE 1H-Indole-3-carboxaldehyde 4.6614 UFLORIDA_MS_RI 46781956 C08493 1948 UFLORIDA_FEATURE 1-Methylguanosine 3.8673125 UFLORIDA_MS_RI 96373 C04545 2769 UFLORIDA_FEATURE 1-Methylhistidine 0.5782775 UFLORIDA_MS_RI 64969 C01152 2068 UFLORIDA_FEATURE 1-Methylinosine 3.8522 UFLORIDA_MS_RI 65095 2810 UFLORIDA_FEATURE (-)-1-Methylpropyl 1-propenyl disulfide 2.413625 UFLORIDA_MS_RI 2027 UFLORIDA_FEATURE 1-Pyrroline 0.4962375 UFLORIDA_MS_RI 11966285 C15668 1503 UFLORIDA_FEATURE 1-Pyrroline-2-carboxylic acid 0.668784 UFLORIDA_MS_RI 440046 C03564 1624 UFLORIDA_FEATURE (+)-2,3-Dihydro-3-methyl-1H-pyrrole 0.5510375 UFLORIDA_MS_RI 1530 UFLORIDA_FEATURE 2,6 Dimethylheptanoyl carnitine 9.656425 UFLORIDA_MS_RI 53477823 2822 UFLORIDA_FEATURE 2-Aminobenzoic acid 0.6496125 UFLORIDA_MS_RI 227 C00108 1856 UFLORIDA_FEATURE 2-Aminomuconic acid 1.0211625 UFLORIDA_MS_RI 28 C02220 1992 UFLORIDA_FEATURE 2-Aminonaphthalene 4.664 UFLORIDA_MS_RI 7057 C02227 1944 UFLORIDA_FEATURE 2-Benzoxazolol 3.985933333 UFLORIDA_MS_RI 6043 1834 UFLORIDA_FEATURE 2-Furancarboxaldehyde 0.63648125 UFLORIDA_MS_RI 57445953 C14279 1554 UFLORIDA_FEATURE 2-Furanmethanethiol 2.7565 UFLORIDA_MS_RI 7363 1825 UFLORIDA_FEATURE 2-Hydroxyadipic acid 0.64293375 UFLORIDA_MS_RI 193530 C02360 2022 UFLORIDA_FEATURE 2-Hydroxyfelbamate 0.832093333 UFLORIDA_MS_RI 10400039 C16582 2600 UFLORIDA_FEATURE 2-Keto-6-acetamidocaproate 0.907681667 UFLORIDA_MS_RI 194080 C05548 2231 UFLORIDA_FEATURE 2-Keto-glutaramic acid 1.3807 UFLORIDA_MS_RI 48 C00940 1886 UFLORIDA_FEATURE 2-Methylbutyroylcarnitine 5.7604125 UFLORIDA_MS_RI 6426901 2579 UFLORIDA_FEATURE (±)-2-Methylthiazolidine 1.003904 UFLORIDA_MS_RI 32196 1590 UFLORIDA_FEATURE 2-Octenoylcarnitine 8.9409 UFLORIDA_MS_RI 53481667 2744 UFLORIDA_FEATURE 2-Oxoarginine 0.794622 UFLORIDA_MS_RI 558 C03771 2093 UFLORIDA_FEATURE 2-Phenylacetamide 1.5733 UFLORIDA_MS_RI 7680 C02505 1852 UFLORIDA_FEATURE 2-Pyrrolidinone 0.623825 UFLORIDA_MS_RI 12025 C11118 1532 UFLORIDA_FEATURE (2R)-2-Hydroxy-2-methylbutanenitrile 0.67882 UFLORIDA_MS_RI 12650900 C18796 1567 UFLORIDA_FEATURE 2-Undecyl-4(1H)-quinolinone 9.675425 UFLORIDA_MS_RI 10063343 2825 UFLORIDA_FEATURE 3,3'-Thiobispropanoic acid 0.6272 UFLORIDA_MS_RI 8096 2122 UFLORIDA_FEATURE 3,4-Methylenedioxyamphetamine 5.521057143 UFLORIDA_MS_RI 1614 C07577 2196 UFLORIDA_FEATURE 3-Amino-2-piperidone 0.643991429 UFLORIDA_MS_RI 1634 UFLORIDA_FEATURE 3-Dehydrocarnitine 0.93081 UFLORIDA_MS_RI 6991982 C02636 2009 UFLORIDA_FEATURE 3-Dehydroxycarnitine 0.680226667 UFLORIDA_MS_RI 725 C05543 1934 UFLORIDA_FEATURE 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid 5.87935 UFLORIDA_MS_RI 1672 UFLORIDA_FEATURE 3-Hydroxyanthranilic acid 3.985233333 UFLORIDA_MS_RI 86 C00632 1979 UFLORIDA_FEATURE 3-Hydroxydodecanedioic acid 5.8508375 UFLORIDA_MS_RI 16663321 2660 UFLORIDA_FEATURE 3-Hydroxysebacic acid 4.237833333 UFLORIDA_MS_RI 553954 2515 UFLORIDA_FEATURE 3-Methyladenine 0.89769 UFLORIDA_MS_RI 1673 C00913 1950 UFLORIDA_FEATURE 3-Methylguanine 1.3330125 UFLORIDA_MS_RI 76292 C02230 2029 UFLORIDA_FEATURE 3-Methyl sulfolene 0.998845 UFLORIDA_MS_RI 1801 UFLORIDA_FEATURE 4a-Carbinolamine tetrahydrobiopterin 1.60636 UFLORIDA_MS_RI 133246 C00268 2507 UFLORIDA_FEATURE 4-Amino-1-piperidinecarboxylic acid 1.41218 UFLORIDA_MS_RI 445262 1891 UFLORIDA_FEATURE 4-Aminobutyraldehyde 0.6524 UFLORIDA_MS_RI 118 C00555 1549 UFLORIDA_FEATURE 4-Guanidinobutanoic acid 0.9697425 UFLORIDA_MS_RI 500 C01035 1890 UFLORIDA_FEATURE 4-Hydroxy-2-butenoic acid gamma-lactone 0.64082125 UFLORIDA_MS_RI 10341 C17601 1522 UFLORIDA_FEATURE 4-Hydroxybutyric acid 1.6348 UFLORIDA_MS_RI 10413 C00989 1713 UFLORIDA_FEATURE 4-Hydroxyphenylacetylglutamine 4.486225 UFLORIDA_MS_RI 440731 C05595 2711 UFLORIDA_FEATURE 5-Aminolevulinic acid 0.59429875 UFLORIDA_MS_RI 137 C00430 1772 UFLORIDA_FEATURE 5-Aminopentanal 0.903006667 UFLORIDA_MS_RI 443849 C12455 1583 UFLORIDA_FEATURE 5-Aminopentanamide 0.6740975 UFLORIDA_MS_RI 439358 C00990 1655 UFLORIDA_FEATURE 5-Hydroxy-2-furoic acid 1.052528571 UFLORIDA_MS_RI 4161539 1732 UFLORIDA_FEATURE 5-Hydroxyindoleacetic acid 3.164066667 UFLORIDA_MS_RI 1826 C05635 2271 UFLORIDA_FEATURE 5-Hydroxyisourate 1.09995 UFLORIDA_MS_RI 250388 C11821 2194 UFLORIDA_FEATURE 5-Hydroxytryptophol 3.84092 UFLORIDA_MS_RI 9061 2168 UFLORIDA_FEATURE 5-L-Glutamyl-L-alanine 0.7763475 UFLORIDA_MS_RI 440103 C03740 2401 UFLORIDA_FEATURE 5-Methylcytidine 2.348925 UFLORIDA_MS_RI 44629882 2606 UFLORIDA_FEATURE 5-Methylcytosine 0.74355 UFLORIDA_MS_RI 65040 C02376 1716 UFLORIDA_FEATURE 5'-Methylthioadenosine 0.62981 UFLORIDA_MS_RI 439176 C00170 2766 UFLORIDA_FEATURE 6-Acetyl-1,2,3,4-tetrahydropyridine 0.9210625 UFLORIDA_MS_RI 520194 1731 UFLORIDA_FEATURE 7-Aminomethyl-7-carbaguanine 3.45935 UFLORIDA_MS_RI 171 C16675 2145 UFLORIDA_FEATURE 8-Hydroxy-7-methylguanine 1.258666667 UFLORIDA_MS_RI 308075 2162 UFLORIDA_FEATURE 8-Hydroxyguanine 0.8715 UFLORIDA_MS_RI 65154 C20155 2037 UFLORIDA_FEATURE Acetylisoniazid 0.707722 UFLORIDA_MS_RI 71602 C07585 2166 UFLORIDA_FEATURE Adenine 0.95626125 UFLORIDA_MS_RI 190 C00147 1819 UFLORIDA_FEATURE Adenosine 2.526275 UFLORIDA_MS_RI 60961 C00212 2643 UFLORIDA_FEATURE Adenosine monophosphate 0.9447325 UFLORIDA_MS_RI 6083 C00020 2940 UFLORIDA_FEATURE Agmatine 0.571702 UFLORIDA_MS_RI 199 C00179 1766 UFLORIDA_FEATURE Alanyl-Isoleucine 1.057 UFLORIDA_MS_RI 2326 UFLORIDA_FEATURE Alanyl-Proline 0.680633333 UFLORIDA_MS_RI 2226 UFLORIDA_FEATURE Allantoic acid 0.60807125 UFLORIDA_MS_RI 203 C00499 2101 UFLORIDA_FEATURE Allantoin 0.6342275 UFLORIDA_MS_RI 204 C01551 1986 UFLORIDA_FEATURE Allocystathionine 0.577195 UFLORIDA_MS_RI 10104953 C00542 2422 UFLORIDA_FEATURE Allysine 0.6981025 UFLORIDA_MS_RI 207 C01475 1903 UFLORIDA_FEATURE Alpha-N-Phenylacetyl-L-glutamine 5.59875 UFLORIDA_MS_RI 92258 C04148 2644 UFLORIDA_FEATURE Aminoadipic acid 0.68007125 UFLORIDA_MS_RI 469 C00956 2015 UFLORIDA_FEATURE Arachidonic acid 12.6529 UFLORIDA_MS_RI 444899 C00219 2843 UFLORIDA_FEATURE Ascorbic acid 0.806483333 UFLORIDA_MS_RI 54670067 C00072 2114 UFLORIDA_FEATURE Asparaginyl-Glutamate 1.1574 UFLORIDA_MS_RI 2612 UFLORIDA_FEATURE Benzoic acid 1.56735 UFLORIDA_MS_RI 243 C00180 1710 UFLORIDA_FEATURE beta-D-Glucopyranosyl anthranilate 5.005925 UFLORIDA_MS_RI 2801 UFLORIDA_FEATURE Biotin 6.213925 UFLORIDA_MS_RI 171548 C00120 2565 UFLORIDA_FEATURE Butyrylcarnitine 4.202 UFLORIDA_MS_RI 439829 C02862 2491 UFLORIDA_FEATURE Cadaverine 0.538361429 UFLORIDA_MS_RI 273 C01672 1597 UFLORIDA_FEATURE Carglumic acid 0.60559 UFLORIDA_MS_RI 121396 C05829 2235 UFLORIDA_FEATURE Cascarillin 8.2186 UFLORIDA_MS_RI 442011 C09071 3120 UFLORIDA_FEATURE Cinitapride 6.712566667 UFLORIDA_MS_RI 68867 3066 UFLORIDA_FEATURE cis-4-Carboxymethylenebut-2-en-4-olide 0.798806667 UFLORIDA_MS_RI 5459914 1863 UFLORIDA_FEATURE cis-Aconitic acid 1.055025 UFLORIDA_MS_RI 643757 C00417 2100 UFLORIDA_FEATURE Citicoline 0.63761 UFLORIDA_MS_RI 13804 C00307 3166 UFLORIDA_FEATURE Citramalic acid 1.018675 UFLORIDA_MS_RI 1081 C00815 2056 UFLORIDA_FEATURE Citric acid 0.695516667 UFLORIDA_MS_RI 311 C00158 2369 UFLORIDA_FEATURE Citrulline 0.616434 UFLORIDA_MS_RI 9750 C00327 2111 UFLORIDA_FEATURE Coumarin 1.5687 UFLORIDA_MS_RI 18327169 C05851 1949 UFLORIDA_FEATURE Cyclic AMP 1.48685 UFLORIDA_MS_RI 6076 C00575 2895 UFLORIDA_FEATURE Cyclohexanone 5.702675 UFLORIDA_MS_RI 7967 C00414 1571 UFLORIDA_FEATURE Cysteinylglycine 1.023233333 UFLORIDA_MS_RI 439498 C01419 2116 UFLORIDA_FEATURE Cytidine 0.944435 UFLORIDA_MS_RI 6175 C00475 2524 UFLORIDA_FEATURE Cytidine 2',3'-cyclic phosphate 0.6991225 UFLORIDA_MS_RI 53481030 2805 UFLORIDA_FEATURE Cytidine monophosphate 0.692005 UFLORIDA_MS_RI 6131 C00055 2867 UFLORIDA_FEATURE Cytosine 0.64155 UFLORIDA_MS_RI 597 C00380 1606 UFLORIDA_FEATURE D-Alanyl-D-alanine 0.6758075 UFLORIDA_MS_RI 20112020 C00993 2007 UFLORIDA_FEATURE Deoxyadenosine 2.94405 UFLORIDA_MS_RI 13730 C00559 2593 UFLORIDA_FEATURE Deoxyribose 1-phosphate 1.088642857 UFLORIDA_MS_RI 439287 C00672 2577 UFLORIDA_FEATURE D-Erythrose 4-phosphate 0.9155 UFLORIDA_MS_RI 122357 C00279 2287 UFLORIDA_FEATURE D-Glucose 0.595038571 UFLORIDA_MS_RI 5793 C00031 2303 UFLORIDA_FEATURE Diacetoxyscirpenol 8.308533333 UFLORIDA_MS_RI 91518 C09662 3064 UFLORIDA_FEATURE Diacetyl 0.62421 UFLORIDA_MS_RI 650 C00741 1539 UFLORIDA_FEATURE Diaminopimelic acid 0.68045125 UFLORIDA_MS_RI 1549100 C00666 2253 UFLORIDA_FEATURE Diethylphosphate 1.3477 UFLORIDA_MS_RI 654 C06608 2233 UFLORIDA_FEATURE Dihydro-4-mercapto-3(2H)-furanone 0.6992475 UFLORIDA_MS_RI 1658 UFLORIDA_FEATURE Dihydrothymine 0.82554 UFLORIDA_MS_RI 93556 C00906 1734 UFLORIDA_FEATURE Dihydrouracil 0.85506375 UFLORIDA_MS_RI 649 C00429 1623 UFLORIDA_FEATURE Dimethylethanolamine 0.6002 UFLORIDA_MS_RI 7902 C04308 1552 UFLORIDA_FEATURE Dimethyl fukiic acid 4.28035 UFLORIDA_MS_RI 2883 UFLORIDA_FEATURE Dimethyl-L-arginine 0.70204375 UFLORIDA_MS_RI 123831 C03626 2319 UFLORIDA_FEATURE Dipropyl disulfide 1.8962 UFLORIDA_MS_RI 12377 C08373 1959 UFLORIDA_FEATURE Dodecanoylcarnitine 9.5846 UFLORIDA_MS_RI 10427569 3015 UFLORIDA_FEATURE Eicosapentaenoyl Ethanolamide 11.397525 UFLORIDA_MS_RI 5283450 2964 UFLORIDA_FEATURE Ergothioneine 0.692005 UFLORIDA_MS_RI 5351619 C05570 2471 UFLORIDA_FEATURE (-)-erythro-Anethole glycol 1-glucoside 9.267866667 UFLORIDA_MS_RI 3011 UFLORIDA_FEATURE Ethyl tiglate 5.211525 UFLORIDA_MS_RI 108343 C08487 1765 UFLORIDA_FEATURE Formiminoglutamic acid 0.651815 UFLORIDA_MS_RI 909 C00439 2102 UFLORIDA_FEATURE Fructose 6-phosphate 0.636795 UFLORIDA_MS_RI 69507 C00085 2604 UFLORIDA_FEATURE Galactosylglycerol 0.706806667 UFLORIDA_MS_RI 16048618 C05401 2595 UFLORIDA_FEATURE Gamma-Aminobutyric acid 0.621585 UFLORIDA_MS_RI 119 C00334 1591 UFLORIDA_FEATURE Gamma Glutamylglutamic acid 0.8215925 UFLORIDA_MS_RI 92865 C05282 2687 UFLORIDA_FEATURE Genipin 8.570066667 UFLORIDA_MS_RI 442424 C09780 2463 UFLORIDA_FEATURE Gluconic acid 0.58848 UFLORIDA_MS_RI 10690 C00257 2389 UFLORIDA_FEATURE Glucosamine 0.628076667 UFLORIDA_MS_RI 439213 C00329 2126 UFLORIDA_FEATURE Glutaminyl-Phenylalanine 1.254866667 UFLORIDA_MS_RI 2764 UFLORIDA_FEATURE Glutaric acid 1.495233333 UFLORIDA_MS_RI 743 C00489 1806 UFLORIDA_FEATURE Glutathione 1.033075 UFLORIDA_MS_RI 124886 C00051 2821 UFLORIDA_FEATURE Glycerophosphocholine 0.597295 UFLORIDA_MS_RI 71920 C00670 2601 UFLORIDA_FEATURE Glycerylphosphorylethanolamine 0.5887425 UFLORIDA_MS_RI 123874 C01233 2371 UFLORIDA_FEATURE Glycyl-L-leucine 0.7252575 UFLORIDA_MS_RI 92843 C02155 2240 UFLORIDA_FEATURE Glycylproline 0.6768275 UFLORIDA_MS_RI 3013625 2094 UFLORIDA_FEATURE Guanine 0.936562 UFLORIDA_MS_RI 764 C00242 1952 UFLORIDA_FEATURE Guanosine 2.838 UFLORIDA_MS_RI 6802 C00387 2708 UFLORIDA_FEATURE Hawkinsin 4.648066667 UFLORIDA_MS_RI 173909 2748 UFLORIDA_FEATURE Heptanoylcarnitine 8.8815125 UFLORIDA_MS_RI 6426896 2694 UFLORIDA_FEATURE Herculin 9.5818 UFLORIDA_MS_RI 5318023 2608 UFLORIDA_FEATURE Hexanoylcarnitine 7.8051 UFLORIDA_MS_RI 6426853 2619 UFLORIDA_FEATURE Hexyl glucoside 4.260566667 UFLORIDA_MS_RI 4462283 2732 UFLORIDA_FEATURE Histamine 0.53447 UFLORIDA_MS_RI 774 C00388 1618 UFLORIDA_FEATURE Histidinyl-Tryptophan 9.24185 UFLORIDA_MS_RI 7009650 3006 UFLORIDA_FEATURE Homo-L-arginine 0.6244125 UFLORIDA_MS_RI 9085 C01924 2232 UFLORIDA_FEATURE Hydroxybutyrylcarnitine 1.406666667 UFLORIDA_MS_RI 53481617 2586 UFLORIDA_FEATURE Hydroxyprolyl-Valine 3.96175 UFLORIDA_MS_RI 2485 UFLORIDA_FEATURE Hydroxyvalerylcarnitine 5.84748 UFLORIDA_MS_RI 53481626 2638 UFLORIDA_FEATURE Hypoxanthine 1.1708 UFLORIDA_MS_RI 790 C00262 1826 UFLORIDA_FEATURE icas16 8.677866667 UFLORIDA_MS_RI icas#16 3199 UFLORIDA_FEATURE Indole 4.6681 UFLORIDA_MS_RI 798 C00463 1674 UFLORIDA_FEATURE Indoleacrylic acid 4.6765375 UFLORIDA_MS_RI 15030923 C00331 2259 UFLORIDA_FEATURE Inosine 2.75732 UFLORIDA_MS_RI 6021 C00294 2647 UFLORIDA_FEATURE Inositol cyclic phosphate 3.9183 UFLORIDA_MS_RI 122331 C04299 2504 UFLORIDA_FEATURE Isoleucyl-Tyrosine 6.1499 UFLORIDA_MS_RI 7408194 2775 UFLORIDA_FEATURE Isoleucyl-Valine 0.90973 UFLORIDA_MS_RI 7408133 2489 UFLORIDA_FEATURE Itaconic acid 0.606376667 UFLORIDA_MS_RI 811 C00490 1761 UFLORIDA_FEATURE L-Acetopine 0.77796125 UFLORIDA_MS_RI 22675590 2484 UFLORIDA_FEATURE L-Acetylcarnitine 1.0308625 UFLORIDA_MS_RI 1 C02571 2337 UFLORIDA_FEATURE L-Arginine 0.58923375 UFLORIDA_MS_RI 6322 C00062 2104 UFLORIDA_FEATURE L-Asparagine 0.8562675 UFLORIDA_MS_RI 6267 C00152 1770 UFLORIDA_FEATURE L-Aspartate-semialdehyde 1.042525 UFLORIDA_MS_RI 439235 C00441 1651 UFLORIDA_FEATURE L-Aspartic acid 0.58266125 UFLORIDA_MS_RI 5960 C00049 1802 UFLORIDA_FEATURE L-Carnitine 0.63191125 UFLORIDA_MS_RI 2724480 C15025 2025 UFLORIDA_FEATURE L-Coprine 1.495833333 UFLORIDA_MS_RI 108079 C08271 2317 UFLORIDA_FEATURE Levetiracetam 4.190925 UFLORIDA_MS_RI 5284583 C07841 2084 UFLORIDA_FEATURE L-Glutamic acid 0.59667 UFLORIDA_MS_RI 33032 C00025 1911 UFLORIDA_FEATURE L-Glutamine 0.58637375 UFLORIDA_MS_RI 5961 C00064 1902 UFLORIDA_FEATURE L-Histidine 0.5721075 UFLORIDA_MS_RI 6274 C00135 1981 UFLORIDA_FEATURE Linoleoyl ethanolamide 11.9197 UFLORIDA_MS_RI 5283446 2909 UFLORIDA_FEATURE L-Kynurenine 3.163325 UFLORIDA_MS_RI 161166 C00328 2360 UFLORIDA_FEATURE L-Leucine 0.657995714 UFLORIDA_MS_RI 6106 C00123 1811 UFLORIDA_FEATURE L-L-Homoglutathione 1.665633333 UFLORIDA_MS_RI 3375152 2870 UFLORIDA_FEATURE L-Lysine 0.55284625 UFLORIDA_MS_RI 5962 C00047 1933 UFLORIDA_FEATURE L-Malic acid 0.789901667 UFLORIDA_MS_RI 222656 C00149 1978 UFLORIDA_FEATURE L-Methionine 1.00165875 UFLORIDA_MS_RI 6137 C00073 1947 UFLORIDA_FEATURE Lotaustralin 1.45005 UFLORIDA_MS_RI 4626626 C08334 2617 UFLORIDA_FEATURE L-Phenylalanine 3.3911875 UFLORIDA_MS_RI 6140 C00079 2052 UFLORIDA_FEATURE L-Proline 0.55148125 UFLORIDA_MS_RI 145742 C00148 1647 UFLORIDA_FEATURE L-Threonine 0.5968925 UFLORIDA_MS_RI 6288 C00188 1671 UFLORIDA_FEATURE L-Thyronine 9.270566667 UFLORIDA_MS_RI 102544 2699 UFLORIDA_FEATURE L-Tryptophan 4.675575 UFLORIDA_MS_RI 6305 C00078 2347 UFLORIDA_FEATURE L-Tyrosine 1.570375 UFLORIDA_MS_RI 6057 C00082 2202 UFLORIDA_FEATURE L-Valine 0.6156375 UFLORIDA_MS_RI 6287 C00183 1664 UFLORIDA_FEATURE LysoPC(14:0) 11.54185 UFLORIDA_MS_RI 53480465 C04230 3142 UFLORIDA_FEATURE LysoPC(14:1(9Z)) 11.0485 UFLORIDA_MS_RI 53480465 C04230 3139 UFLORIDA_FEATURE LysoPC(15:0) 10.804125 UFLORIDA_MS_RI 53480465 C04230 3177 UFLORIDA_FEATURE LysoPC(17:0) 11.64 UFLORIDA_MS_RI 53480465 C04230 3217 UFLORIDA_FEATURE LysoPC(18:0) 12.29646667 UFLORIDA_MS_RI 53480465 C04230 3237 UFLORIDA_FEATURE LysoPC(18:1(9Z)) 11.28645 UFLORIDA_MS_RI 53480465 C04230 3230 UFLORIDA_FEATURE LysoPC(18:2(9Z,12Z)) 10.934425 UFLORIDA_MS_RI 53480465 C04230 3257 UFLORIDA_FEATURE LysoPC(20:1(11Z)) 12.319 UFLORIDA_MS_RI 53480465 C04230 3277 UFLORIDA_FEATURE LysoPC(20:2(11Z,14Z)) 11.65093333 UFLORIDA_MS_RI 53480465 C04230 3275 UFLORIDA_FEATURE LysoPC(20:3(5Z,8Z,11Z)) 11.08623333 UFLORIDA_MS_RI 53480465 C04230 3272 UFLORIDA_FEATURE LysoPC(20:4(5Z,8Z,11Z,14Z)) 10.6842 UFLORIDA_MS_RI 53480465 C04230 3267 UFLORIDA_FEATURE LysoPE(0:0/14:0) 9.9299 UFLORIDA_MS_RI 53480919 3093 UFLORIDA_FEATURE LysoPE(0:0/14:1(9Z)) 9.740433333 UFLORIDA_MS_RI 53480920 3089 UFLORIDA_FEATURE LysoPE(0:0/16:0) 11.244075 UFLORIDA_MS_RI 53480922 3131 UFLORIDA_FEATURE LysoPE(0:0/16:1(9Z)) 9.914075 UFLORIDA_MS_RI 53480923 3129 UFLORIDA_FEATURE LysoPE(0:0/18:1(11Z)) 10.44433333 UFLORIDA_MS_RI 53480924 3168 UFLORIDA_FEATURE LysoPE(0:0/18:2(9Z,12Z)) 10.863625 UFLORIDA_MS_RI 53480926 3158 UFLORIDA_FEATURE LysoPE(0:0/20:1(11Z)) 10.972475 UFLORIDA_MS_RI 53480931 3212 UFLORIDA_FEATURE LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 10.506375 UFLORIDA_MS_RI 53480938 3200 UFLORIDA_FEATURE LysoPE(0:0/22:1(13Z)) 11.947275 UFLORIDA_MS_RI 53480940 3279 UFLORIDA_FEATURE Maleic acid homopolymer 0.644613333 UFLORIDA_MS_RI 11848 C00922 1887 UFLORIDA_FEATURE Methionine sulfoximine 3.5270375 UFLORIDA_MS_RI 24755488 C03510 2125 UFLORIDA_FEATURE Methionyl-Serine 0.58386625 UFLORIDA_MS_RI 2495 UFLORIDA_FEATURE Mevalonic acid-5P 0.57214 UFLORIDA_MS_RI 439400 C01107 2575 UFLORIDA_FEATURE N1-Acetylspermidine 0.585555 UFLORIDA_MS_RI 496 C00612 2243 UFLORIDA_FEATURE N-(1-Deoxy-1-fructosyl)phenylalanine 3.686233333 UFLORIDA_MS_RI 2904 UFLORIDA_FEATURE N-(1-Deoxy-1-fructosyl)tryptophan 4.811575 UFLORIDA_MS_RI 3059 UFLORIDA_FEATURE N-(1-Deoxy-1-fructosyl)tyrosine 1.105225 UFLORIDA_MS_RI 2947 UFLORIDA_FEATURE N2-Succinoylarginine 1.26696 UFLORIDA_MS_RI 463 C06862 2679 UFLORIDA_FEATURE N2-Succinyl-L-ornithine 1.32445 UFLORIDA_MS_RI 127370 C03415 2488 UFLORIDA_FEATURE N-(3-Methylbutyl)acetamide 1.911966667 UFLORIDA_MS_RI 98643 1656 UFLORIDA_FEATURE N6-Carbamoyl-L-threonyladenosine 5.27725 UFLORIDA_MS_RI 161466 3071 UFLORIDA_FEATURE N6,N6,N6-Trimethyl-L-lysine 0.57187 UFLORIDA_MS_RI 440120 C03793 2254 UFLORIDA_FEATURE N-a-Acetyl-L-arginine 0.99233875 UFLORIDA_MS_RI 67427 2394 UFLORIDA_FEATURE N-Acetylcystathionine 0.800486667 UFLORIDA_MS_RI 152314 2623 UFLORIDA_FEATURE N-Acetyl-D-glucosamine 0.647144286 UFLORIDA_MS_RI 6914600 C00140 2423 UFLORIDA_FEATURE N-Acetylglutamic acid 1.31395 UFLORIDA_MS_RI 70914 C00624 2236 UFLORIDA_FEATURE N-Acetylglutamine 0.91324 UFLORIDA_MS_RI 25561 2230 UFLORIDA_FEATURE N-Acetylhistidine 0.708705 UFLORIDA_MS_RI 273260 C02997 2293 UFLORIDA_FEATURE N-Acetyl-L-aspartic acid 1.022783333 UFLORIDA_MS_RI 65065 C01042 2109 UFLORIDA_FEATURE N-Acetyl-L-methionine 4.349475 UFLORIDA_MS_RI 448580 C02712 2258 UFLORIDA_FEATURE N-Acetylornithine 0.645414286 UFLORIDA_MS_RI 439232 C00437 2112 UFLORIDA_FEATURE N-Acetylserotonin 5.654925 UFLORIDA_MS_RI 903 C00978 2429 UFLORIDA_FEATURE N-Carbamoylputrescine 0.641798571 UFLORIDA_MS_RI 502 C00436 1800 UFLORIDA_FEATURE Neurine 0.6151825 UFLORIDA_MS_RI 10042 1598 UFLORIDA_FEATURE N'-Formylkynurenine 3.809325 UFLORIDA_MS_RI 439788 C02406 2500 UFLORIDA_FEATURE N-gamma-L-Glutamyl-L-methionine 1.279675 UFLORIDA_MS_RI 13894652 2698 UFLORIDA_FEATURE Niacinamide 0.746695 UFLORIDA_MS_RI 936 C00153 1703 UFLORIDA_FEATURE Niazimin A 9.343275 UFLORIDA_MS_RI 3036 UFLORIDA_FEATURE Nicotinamide ribotide 0.697905 UFLORIDA_MS_RI 16219737 C00455 2911 UFLORIDA_FEATURE Nicotinic acid 0.952535 UFLORIDA_MS_RI 938 C00253 1707 UFLORIDA_FEATURE N-Isobutyl-2,4,8,10,12-tetradecapentaenamide 9.4774 UFLORIDA_MS_RI 5318518 2704 UFLORIDA_FEATURE N-Methylcalystegine C1 0.909523333 UFLORIDA_MS_RI 2451 UFLORIDA_FEATURE Norfuraneol 2.540457143 UFLORIDA_MS_RI 4564493 1629 UFLORIDA_FEATURE Ophthalmic acid 1.232375 UFLORIDA_MS_RI 7018721 2743 UFLORIDA_FEATURE Ornithine 0.550706 UFLORIDA_MS_RI 6262 C00077 1974 UFLORIDA_FEATURE Oxitriptan 1.402775 UFLORIDA_MS_RI 439280 C00643 2432 UFLORIDA_FEATURE Oxoglutaric acid 1.01522 UFLORIDA_MS_RI 51 C00026 1896 UFLORIDA_FEATURE Palmitoleoyl Ethanolamide 11.662825 UFLORIDA_MS_RI 9835868 2813 UFLORIDA_FEATURE Pantetheine 5.253633333 UFLORIDA_MS_RI 439322 C00831 2795 UFLORIDA_FEATURE Pantothenic acid 4.0573375 UFLORIDA_MS_RI 988 C00864 2420 UFLORIDA_FEATURE p-Cresol glucuronide 5.80485 UFLORIDA_MS_RI 154035 2824 UFLORIDA_FEATURE Pectic acid 0.581076667 UFLORIDA_MS_RI 439239 C00470 2381 UFLORIDA_FEATURE Penbutolol 10.5415 UFLORIDA_MS_RI 37464 C07416 2777 UFLORIDA_FEATURE Pentobarbital 1.558 UFLORIDA_MS_RI 4737 C07422 2466 UFLORIDA_FEATURE Phaseolic acid 4.309 UFLORIDA_MS_RI 5281786 2725 UFLORIDA_FEATURE Phenylpyruvic acid 1.57 UFLORIDA_MS_RI 997 C00166 2047 UFLORIDA_FEATURE Phlorin 0.631225 UFLORIDA_MS_RI 20055371 2741 UFLORIDA_FEATURE Phosphodimethylethanolamine 0.58554 UFLORIDA_MS_RI 151438 2044 UFLORIDA_FEATURE Pipecolic acid 0.5532775 UFLORIDA_MS_RI 849 C00408 1763 UFLORIDA_FEATURE Piperidine 0.53648 UFLORIDA_MS_RI 8082 C01746 1544 UFLORIDA_FEATURE Pirbuterol 1.352525 UFLORIDA_MS_RI 4845 C07807 2525 UFLORIDA_FEATURE Porphobilinogen 4.0127 UFLORIDA_MS_RI 1021 C00931 2456 UFLORIDA_FEATURE Pramipexole 5.4935 UFLORIDA_MS_RI 59868 2588 UFLORIDA_FEATURE Proline betaine 0.691754286 UFLORIDA_MS_RI 115244 C10172 1892 UFLORIDA_FEATURE Prolylhydroxyproline 0.8087125 UFLORIDA_MS_RI 11902892 2472 UFLORIDA_FEATURE Propionylcarnitine 2.3267875 UFLORIDA_MS_RI 107738 C03017 2417 UFLORIDA_FEATURE Pterin 1.6687 UFLORIDA_MS_RI 73000 C00715 2026 UFLORIDA_FEATURE Pteroside B 9.244 UFLORIDA_MS_RI 134279 3084 UFLORIDA_FEATURE Putrescine 0.5228575 UFLORIDA_MS_RI 1045 C00134 1550 UFLORIDA_FEATURE Pyridine N-oxide glucuronide 8.10565 UFLORIDA_MS_RI 2671 UFLORIDA_FEATURE Pyridoxal 1.07225 UFLORIDA_MS_RI 1050 C00250 2059 UFLORIDA_FEATURE Pyridoxal 5'-phosphate 1.09615 UFLORIDA_MS_RI 1051 C00018 2568 UFLORIDA_FEATURE Pyroglutamic acid 0.59167 UFLORIDA_MS_RI 7405 C01879 1740 UFLORIDA_FEATURE (S)-2,3,4,5-tetrahydropyridine-2-carboxylate 0.692526667 UFLORIDA_MS_RI 24771808 C00450 1736 UFLORIDA_FEATURE (S)-4-Hydroxymandelonitrile 1.074025 UFLORIDA_MS_RI 440104 C03742 1963 UFLORIDA_FEATURE (x)-1,2-Propanediol 1-O-b-D-glucopyranoside 1.1574 UFLORIDA_MS_RI 21225084 2612 UFLORIDA_FEATURE 2-Methylthiazolidine METABOLITES_END #END