#METABOLOMICS WORKBENCH Asaelr_20250311_151041 DATATRACK_ID:5719 STUDY_ID:ST003790 ANALYSIS_ID:AN006230 PROJECT_ID:PR002366 VERSION 1 CREATED_ON March 11, 2025, 3:28 pm #PROJECT PR:PROJECT_TITLE Lack of consistent effect of dietary fiber on immune checkpoint blockade PR:PROJECT_TITLE efficacy across diverse murine tumor models PR:PROJECT_SUMMARY Immune checkpoint blockade (ICB) has transformed cancer treatment, but success PR:PROJECT_SUMMARY rates remain limited. Recent research suggests dietary fiber enhances ICB PR:PROJECT_SUMMARY response in mice and patients through microbiome-dependent mechanisms. Yet, the PR:PROJECT_SUMMARY robustness of this effect across cancer types and dietary contexts remains PR:PROJECT_SUMMARY unclear. Specifically, prior literature compared grain-based chow (high fiber) PR:PROJECT_SUMMARY to low-fiber purified diet, but these diets differ also on other dimensions PR:PROJECT_SUMMARY including phytochemicals. Here we investigated, in mice fed grain-based chow or PR:PROJECT_SUMMARY purified diets with differing quantities of isolated fibers (cellulose and PR:PROJECT_SUMMARY inulin), the gut microbiome, metabolite levels and ICB activity in multiple PR:PROJECT_SUMMARY tumor models. Isolated fibers shifted multiple microbial taxa toward chow-like PR:PROJECT_SUMMARY levels, although diet-type (chow vs. purified) had a stronger impact on PR:PROJECT_SUMMARY gut-microbiome composition. Metabolomic profiles were relatively similar between PR:PROJECT_SUMMARY mice fed high- and low-fiber purified diets, but differed massively between mice PR:PROJECT_SUMMARY fed purified diets or chow, identifying the factor as diet type, independent of PR:PROJECT_SUMMARY fiber. Tumor growth studies in multiple murine models revealed that fiber has a PR:PROJECT_SUMMARY weaker impact on ICB (anti-PD-1) efficacy than previously reported. While diet PR:PROJECT_SUMMARY impacted ICB activity in some models, the effect was not directionally PR:PROJECT_SUMMARY consistent. In no model did we observe the pattern expected if fiber controlled PR:PROJECT_SUMMARY ICB efficacy: strong efficacy in both chow and high-fiber purified diet but low PR:PROJECT_SUMMARY efficacy in low-fiber purified diet. Thus, dietary fiber appears to have limited PR:PROJECT_SUMMARY or inconsistent effect on ICB efficacy in mouse models, and other dietary PR:PROJECT_SUMMARY factors that correlate with fiber intake may underlie the clinical correlations PR:PROJECT_SUMMARY between fiber consumption and immunotherapy outcomes. PR:INSTITUTE Princeton University PR:LAST_NAME Roichman PR:FIRST_NAME Asael PR:ADDRESS Lewis-Sigler Institute for Integrative Genomics Princeton University Carl Icahn PR:ADDRESS Laboratory, Washington Road Princeton, NJ 08544 PR:EMAIL asael100@gmail.com PR:PHONE 9084101710 PR:PUBLICATIONS Lack of consistent effect of dietary fiber on immune checkpoint blockade PR:PUBLICATIONS efficacy across diverse murine tumor models #STUDY ST:STUDY_TITLE Fecal metabolomics ST:STUDY_SUMMARY Immune checkpoint blockade (ICB) has transformed cancer treatment, but success ST:STUDY_SUMMARY rates remain limited. Recent research suggests dietary fiber enhances ICB ST:STUDY_SUMMARY response in mice and patients through microbiome-dependent mechanisms. Yet, the ST:STUDY_SUMMARY robustness of this effect across cancer types and dietary contexts remains ST:STUDY_SUMMARY unclear. Specifically, prior literature compared grain-based chow (high fiber) ST:STUDY_SUMMARY to low-fiber purified diet, but these diets differ also on other dimensions ST:STUDY_SUMMARY including phytochemicals. Here we investigated, in mice fed grain-based chow or ST:STUDY_SUMMARY purified diets with differing quantities of isolated fibers (cellulose and ST:STUDY_SUMMARY inulin), the gut microbiome, metabolite levels and ICB activity in multiple ST:STUDY_SUMMARY tumor models. Isolated fibers shifted multiple microbial taxa toward chow-like ST:STUDY_SUMMARY levels, although diet-type (chow vs. purified) had a stronger impact on ST:STUDY_SUMMARY gut-microbiome composition. Metabolomic profiles were relatively similar between ST:STUDY_SUMMARY mice fed high- and low-fiber purified diets, but differed massively between mice ST:STUDY_SUMMARY fed purified diets or chow, identifying the factor as diet type, independent of ST:STUDY_SUMMARY fiber. Tumor growth studies in multiple murine models revealed that fiber has a ST:STUDY_SUMMARY weaker impact on ICB (anti-PD-1) efficacy than previously reported. While diet ST:STUDY_SUMMARY impacted ICB activity in some models, the effect was not directionally ST:STUDY_SUMMARY consistent. In no model did we observe the pattern expected if fiber controlled ST:STUDY_SUMMARY ICB efficacy: strong efficacy in both chow and high-fiber purified diet but low ST:STUDY_SUMMARY efficacy in low-fiber purified diet. Thus, dietary fiber appears to have limited ST:STUDY_SUMMARY or inconsistent effect on ICB efficacy in mouse models, and other dietary ST:STUDY_SUMMARY factors that correlate with fiber intake may underlie the clinical correlations ST:STUDY_SUMMARY between fiber consumption and immunotherapy outcomes. ST:INSTITUTE Princeton University ST:LAST_NAME Roichman ST:FIRST_NAME Asael ST:ADDRESS Lewis-Sigler Institute for Integrative Genomics Princeton University Carl Icahn ST:ADDRESS Laboratory, Washington Road Princeton, NJ 08544 ST:EMAIL asael100@gmail.com ST:PHONE 9084101710 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN WT C57BL/6J (Jax #000664) SU:GENDER Female SU:ANIMAL_FEED Chow or low and high-fiber purified diets SU:ANIMAL_WATER RO water #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 - blank1 Sample source:blank | Diet:blank | Treatment:blank RAW_FILE_NAME=blank1.MZXML SUBJECT_SAMPLE_FACTORS - blank2 Sample source:blank | Diet:blank | Treatment:blank RAW_FILE_NAME=blank2.MZXML SUBJECT_SAMPLE_FACTORS - 51 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=51.MZXML SUBJECT_SAMPLE_FACTORS - 52 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=52.MZXML SUBJECT_SAMPLE_FACTORS - 53 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=53.MZXML SUBJECT_SAMPLE_FACTORS - 54 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=54.MZXML SUBJECT_SAMPLE_FACTORS - 55 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=55.MZXML SUBJECT_SAMPLE_FACTORS - 56 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=56.MZXML SUBJECT_SAMPLE_FACTORS - 59 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=59.MZXML SUBJECT_SAMPLE_FACTORS - 60 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=60.MZXML SUBJECT_SAMPLE_FACTORS - 61 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=61.MZXML SUBJECT_SAMPLE_FACTORS - 62 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=62.MZXML SUBJECT_SAMPLE_FACTORS - 63 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=63.MZXML SUBJECT_SAMPLE_FACTORS - 64 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=64.MZXML SUBJECT_SAMPLE_FACTORS - 65 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=65.MZXML SUBJECT_SAMPLE_FACTORS - 66 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=66.MZXML SUBJECT_SAMPLE_FACTORS - 67 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=67.MZXML SUBJECT_SAMPLE_FACTORS - 68 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=68.MZXML SUBJECT_SAMPLE_FACTORS - 71 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=71.MZXML SUBJECT_SAMPLE_FACTORS - 72 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=72.MZXML SUBJECT_SAMPLE_FACTORS - 73 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=73.MZXML SUBJECT_SAMPLE_FACTORS - 74 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=74.MZXML SUBJECT_SAMPLE_FACTORS - 75 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=75.MZXML SUBJECT_SAMPLE_FACTORS - 76 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=76.MZXML SUBJECT_SAMPLE_FACTORS - 77 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=77.MZXML SUBJECT_SAMPLE_FACTORS - 78 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=78.MZXML SUBJECT_SAMPLE_FACTORS - 82 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=82.MZXML SUBJECT_SAMPLE_FACTORS - 83 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=83.MZXML SUBJECT_SAMPLE_FACTORS - 84 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=84.MZXML SUBJECT_SAMPLE_FACTORS - 85 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=85.MZXML SUBJECT_SAMPLE_FACTORS - 86 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=86.MZXML SUBJECT_SAMPLE_FACTORS - 87 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=87.MZXML SUBJECT_SAMPLE_FACTORS - 89 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=89.MZXML SUBJECT_SAMPLE_FACTORS - 90 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=90.MZXML SUBJECT_SAMPLE_FACTORS - 92 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=92.MZXML SUBJECT_SAMPLE_FACTORS - 93 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=93.MZXML SUBJECT_SAMPLE_FACTORS - 94 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=94.MZXML SUBJECT_SAMPLE_FACTORS - 95 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=95.MZXML #COLLECTION CO:COLLECTION_SUMMARY Feces were collected from ad lib fed mice around 9am, the day after the sixth CO:COLLECTION_SUMMARY dose of anti-PD-1 or isotype control. Samples were stored at -80°C until CO:COLLECTION_SUMMARY further processing. CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice were randomized and assigned to treatment groups when the average tumor TR:TREATMENT_SUMMARY volume reached 40-100 mm3. Mice were dosed with 100ug of anti-PD-1 (BE0273, TR:TREATMENT_SUMMARY clone 29F.1A12, BioXcell) or isotype control (BE0089, Rat IgG2a, BioXcell). This TR:TREATMENT_SUMMARY was administered as a 100 µl intraperitoneal injection, diluted in InVivoPure TR:TREATMENT_SUMMARY pH 7.0 Dilution Buffer (IP0070, BioXcell) for Anti-PD-1 or InVivoPure pH 6.5 TR:TREATMENT_SUMMARY Dilution Buffer (IP0065, BioXcell) for the IgG2a isotype control. Mice were TR:TREATMENT_SUMMARY dosed every 3 days for a total of 8 doses. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen feces samples were transferred to Eppendorf tubes with ceramic beads on SP:SAMPLEPREP_SUMMARY dry ice and disrupted by cryomill (Retsch). About 10 mg of homogenized powder SP:SAMPLEPREP_SUMMARY was weighed and extracted by ice-cold acetonitrile: methanol: water (40:40:20, SP:SAMPLEPREP_SUMMARY supplemented with 0.5 % vol formic acid). Extracts were vortexed for 10 s, kept SP:SAMPLEPREP_SUMMARY on dry ice for 10 min, and neutralized by NH4HCO3 (15% in water, 8.8% vol/vol of SP:SAMPLEPREP_SUMMARY extraction buffer was used). Neutralized extracts were vortexed for 10 s again, SP:SAMPLEPREP_SUMMARY kept on dry ice for 1h, and centrifuged at 21, 380 g, 4°C for 20 min. SP:SAMPLEPREP_SUMMARY Supernatants were collected for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolites were separated by hydrophilic interaction liquid chromatography CH:CHROMATOGRAPHY_SUMMARY (HILIC) with an XBridge BEH Amide column (2.1 mm × 150 mm, 2.5 μm CH:CHROMATOGRAPHY_SUMMARY particle size; Waters, 196006724). The column temperature was set at 25°C. CH:CHROMATOGRAPHY_SUMMARY Solvent A was 95 vol% H2O 5 vol% acetonitrile (with 20 mM ammonium acetate, CH:CHROMATOGRAPHY_SUMMARY 20 mM ammonium hydroxide, pH 9.4). Solvent B was acetonitrile. Flow rate was CH:CHROMATOGRAPHY_SUMMARY 0.15 mL/min. The LC gradient was: 0-2min, 90% B; 3-7min, 75% B; 8-9 min, 70% B; CH:CHROMATOGRAPHY_SUMMARY 10-12 min, 50% B; 13-14 min, 25% B; 16-20.5 min, 0.5% B; 21-25 min, 90%. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME XBridge BEH Amide (2.1 mm × 150 mm, 2.5 μm particle size; Waters, CH:COLUMN_NAME 196006724) CH:SOLVENT_A 95 vol% H2O 5 vol% acetonitrile (with 20 mM ammonium acetate, 20 mM ammonium CH:SOLVENT_A hydroxide, pH 9.4) CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0-2min, 90% B; 3-7min, 75% B; 8-9 min, 70% B; 10-12 min, 50% B; 13-14 min, 25% CH:FLOW_GRADIENT B; 16-20.5 min, 0.5% B; 21-25 min, 90%. CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 25°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS analysis was performed on Thermo Fisher’s Orbitrap Exploris 480 mass MS:MS_COMMENTS spectrometer, with injection volume of 5-10µl. Two scans were performed, in MS:MS_COMMENTS negative mode (m/z of 70-1000) and positive mode (m/z of 119-1000), MS:MS_COMMENTS respectively, with resolution of 120,000, AGC target of 1000% and max injection MS:MS_COMMENTS time of 500 ms. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion intensity MS_METABOLITE_DATA_START Samples blank1 blank2 51 52 53 54 55 56 59 60 61 62 63 64 65 66 67 68 71 72 73 74 75 76 77 78 82 83 84 85 86 87 89 90 92 93 94 95 Factors Sample source:blank | Diet:blank | Treatment:blank Sample source:blank | Diet:blank | Treatment:blank Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 C18:2 376086.5 1159396.38 8374593024 7838315008 9060349952 8297630208 6862794240 6381926400 7314231296 10931553280 5745065472 9356071936 6530236416 7281538560 350803456 770435008 1666305920 705625664 578778432 463931552 2119461504 528217568 790710848 524066016 435196064 412426336 400470752 380632160 674188352 516306336 402982240 651973632 477846144 302022624 509355136 341422208 416375648 656006336 C18:1 1829456.38 7807490.5 5083926016 4679705088 4710321664 4703999488 4469587456 5527785984 5606845440 5512700416 5330502656 5154336256 5065494528 4541486080 1616497024 2169036032 4203275264 2152199424 4809169408 3392062464 2108507520 1338995584 1436546432 560400576 1151253632 1115381888 1870717312 1638090752 1517276032 1283302528 1247145984 2064303744 1550810752 766925312 1215269376 1497068544 646198592 999744320 (10S)-Juvenile hormone III acid diol isomer 360513.25 0 1226805.88 3099314.75 1197491.62 988275.31 2209100 2074758.5 824279.94 1228084.12 3018644.25 1217032.12 1457030.62 718878.19 415088 617349 622530.12 593822 750778.19 968452.25 431064.28 531507.62 596414.44 449870.78 496403.66 823997.94 802157.31 775215.19 492163.97 466913.88 404572.72 777997.75 612427.38 365141.88 533746.19 612201.06 551483.31 485792.38 (17alpha-23S)-Epoxy-28-29-dihydroxy-27-norlanost-8-ene-3-24-dione 0 0 88954224 60837696 110682632 84354688 69504304 81475056 157592448 45164852 71262416 62122736 79164456 49726736 630829.81 273828.72 193718.38 891421.06 458750.53 253257.42 117607.31 117317.73 407454.91 131270.39 158038.98 159437.39 227273.45 264160.75 84992.39 75508.7 324224.72 272110.03 246468.42 144375.31 232688.06 238131.67 269103.12 212239.52 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 0 0 4339372 4097490.75 4132072.75 4351975.5 1785291.62 3702535.25 2476392.5 3020983.75 3527192.75 2745519.75 5151295 2721929.75 236110.05 697817.81 602344.44 582743.31 938424.75 815877.31 351451 375627.47 599460.19 357565 508286.53 580995.38 667443.25 643413.19 577417.88 573916.5 680317.25 983246 621246.25 438140.75 897409.94 944673.31 436001.22 893538.31 (R)-(+)-2-Pyrrolidone-5-carboxylic acid 82140.82 283783.84 5226124.5 10567509 4545081.5 6573534.5 3345692 6657393.5 4360245.5 7566267.5 7474976.5 5724387.5 7182111.5 3333126.25 24241.36 2132172.75 1632015.12 1816936.5 2598034 3290728.75 3574499.25 1344134.88 2345840 1639927 1151305 3688261.25 2348305.75 2355759.25 2101423.25 5307480.5 1357631 2378590 1897467.38 4614284 8523800 7676241.5 7417608.5 14843647 (S)-N-(4-5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine 0 0 2814960.75 2526828 1587121 1973444 876397.81 1780477.62 1293087.62 2010728.62 2466744.75 1243265.12 2926654.75 1012005.19 2753.34 7625.33 4524.32 6055.36 16263.42 7392.71 4453 3954.39 1466.34 2515.25 3420.1 10152.39 4114.54 4010.73 4771.11 3037.64 2925.97 5363.57 2619.53 1320.49 5742.31 3832.89 1963.16 2686.63 [6]-Gingerdiol 3-5-diacetate isomer 3600.53 76291.85 725524.06 836783.5 1058867.12 1358461.75 691744.81 732748.5 987015 2269882 821530.19 1162336.38 208196.27 2254354.25 4941548 2157685.75 3459386 3206804 1435728.5 1311715.38 1178293.62 383075.03 2292323.25 217120.12 3394125.25 2145171.25 969888.31 1603395.5 631084.19 4268897.5 6426534.5 3052464.75 1729723.38 2199054.75 2712695.25 1874634.5 2885124.25 2301293.25 1-(4-Hydroxyphenyl)piperidin-2-one 31424.96 45329 272481.41 306049.16 216797.31 340550.5 195825.69 358859.09 288971.84 275167.03 228074.75 179334.5 367844.84 288784.72 29779.88 161173.03 58554.42 114386.53 148190.06 84291.75 40374.53 63886.46 35462.49 74256.27 70616.01 33621.36 117049.41 99319.91 24238.37 25626.65 81842.44 24694.2 116421.72 51471.15 119038.97 41661.81 23218.59 56271.89 1_25-Dihydroxyvitamin D3-26_23-lactone 0 0 642943.38 214264.48 587078.19 474736.38 334065.88 324681.75 367733.84 483143.53 467106.28 247475.27 448702.84 197731.64 213552.45 437306.72 208716.33 288994.72 559301.56 545541.62 71961.88 119987.71 159662.23 143226.42 103636.81 213541.62 88222.6 299884.12 125242.74 460145.78 31780.09 116162.34 63413.77 103621.52 124062.25 183517.12 241660.67 354413.75 1_6-anhydro-b-D-Glucose 837.15 1723.77 13806629 8467536 10903493 6368358.5 3274800.75 11455707 4264235.5 6469824 8339790.5 6319124.5 12753243 6058351.5 3371831 14768329 5106818 7898790.5 11035799 7584918 3200322.75 2591635.25 4880302.5 3491222.25 4295848.5 4778790 4741852.5 5134061.5 3283009.25 4769078 4855318 10528163 5362868.5 4983871 7113446 7791226.5 4519347.5 7496025.5 11(R)-HETE isomer 24352.61 71678.23 1896138.38 1641715.88 2200797.75 5469591.5 1835614 2352362 1987257 3292853.25 1958119.88 2424409 1846101 2567003.75 4468429 3154853.25 15493981 5236830 6134808.5 3684784.25 36199064 5079453.5 5478836.5 1390172.62 4305958 2326608.25 3107217.25 4526733.5 4871870.5 3653375 7464793.5 14815637 7919410.5 3108288 8157697.5 7288597.5 5269355.5 6305171.5 16alpha-Hydroxyprednisolone isomer 47835.55 10999.72 1319651.38 1332711.88 1363315.12 1233728.12 815821.81 1105140.5 976274.5 1208572.62 1255863.38 1033931.19 1399808.12 867308.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15302.71 0 0 0 0 0 0 1-Aminocyclopropane-1-carboxylic acid 27915.29 29551.37 673617.88 691026.56 409801 553510.81 348583.03 522190.34 419122.47 277816 856773.31 485967.84 667394.44 399221 134983.92 411356 293643.69 390498.62 413212.22 522598.66 147949.83 124570.12 267688.75 111200.81 253630.08 74597.42 327762 352257.72 103018.85 152071.95 270253.22 366755.66 401886.34 462041.59 526592.69 386037.88 351045.47 480765.75 1-Aminoproline 518.4 851.71 15290.53 16633.89 9414.92 14073.83 7196.48 30223.58 15601.5 24516.61 24745.74 23184.92 39123.19 9823.92 4757.96 11010.95 12232.54 8773.59 32227.16 19396.95 2015.65 6219.04 3614.3 13393.17 3859.21 9950.8 9624.44 11899.53 10179.97 4780.1 4505.18 12620.23 23221.01 16999.12 14492.76 37141.69 23782.3 40141.22 1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer 281491.59 411131.41 165415.41 609704.94 322181.97 203175.98 2370994 840025.69 534326.75 1680083.38 617889.06 464056.75 194114.05 474303.22 480795.91 1135892.38 1078571.88 2572635.75 853692.69 1498901.62 267041.84 564982.75 940237.19 212764.45 634595 2684543.75 1137674.12 672562.81 565341.69 437977.34 1342795.38 2833308 361207 814537.19 2204439.75 776969.44 379221.25 1111437 2_2'-(3-methylcyclohexane-1_1-diyl)diacetic acid 65642.04 427762.25 553918.31 917571.69 392409.66 662093.31 560862.31 803594.25 660306.94 501994.16 957470.5 632678.62 637953.75 715944.06 302002.5 434040.25 311694.25 220683.12 489532.59 409795.03 718643.94 588695.44 124050.4 538923.81 588557.31 251971.42 507511.5 516980.75 576192.56 353099.41 561564.56 214847.12 549274.25 283127.5 307483.88 299294.38 591759.88 311963.38 2_3-Dihydroxybenzoic acid 6057.36 66052.35 3938446.75 6416810.5 4172864.75 2964706.25 3059591.25 4239559.5 2243655.75 3031130.25 2455904.5 2398473.25 3980761.25 2975258.75 422265.72 804859.31 453824.62 756333 616006.94 575270.94 319254.72 472200.59 596862.56 669723.12 390239.75 544120.62 782570.06 764594 436503 424114 578626.25 703791.25 466940.97 501710.47 785539.69 694765.25 450643 450962.78 2_4-diamino-6-nitrotoluene isomer 0 510.63 1061376.25 1293043.25 909080.56 1062401.12 620542.56 1178405.12 722961.69 1066914.62 1056168 671502.5 1240447.38 416249 7904.32 33841.88 18896.63 20653.18 34530.7 31899.81 7890.29 8861.96 9298.69 6688.91 10024.64 15845.8 16749.51 14265.42 13923.83 12878.68 15438.91 20191.95 14283.17 14621.57 21318.11 28442.94 13825.64 23848.84 2_4-Dinitrophenylhydrazine isomer 4591.66 37573.14 2489979.75 3303528 2062902.38 2911632 1935496.62 3199871 3002125.25 17386780 7908043.5 3467504.25 4160306.75 1895073.62 1930658.38 3097094.25 2550834.25 2100521.75 5409845.5 4263568.5 13285632 3256051 1729834 1315679.88 7527874.5 13079520 4888276 3701674.75 3326527.25 4894245 2684299.25 2431494.75 10080979 4593292.5 4041455.75 4394067 1410431 1957203.62 2-Amino-3_7-dideoxy-D-threo-hept-6-ulosonic acid 2398.71 1303.82 459685.34 328024 542688.06 1418877.38 541866.06 1082016.62 214228.7 569521.56 909548.25 312910.41 383949.53 373283.25 114706.6 155197.45 168674.88 122061.44 235182.42 170511.77 38369.93 48145.72 46981.75 46473.04 70602.18 111818.96 81872.03 69535.31 58336.24 71288.18 58021.62 87433.79 80182.32 106883.25 140313.14 53026.49 66927.49 94271.91 2-Aminobutyric acid 15828.61 5470.73 1652428.88 9845659 1881503 1366553.12 1338683.88 7888788 2785628.25 3004565 14392887 2757707 8995412 993390.56 900102.06 2908915 1512473.62 1430588 4443185.5 4842264.5 272778.09 1786180.12 332333.97 273033.81 689063.94 2920554.25 3188657.75 2333561.75 1893759.62 1537027.38 1015718.94 2016020.62 1522099.38 2169813.25 2798904.75 4933026 2738100.5 4983585.5 2-aminohexadecanoic acid 0 3272.54 0 0 0 0 0 27288.19 0 0 0 0 0 21847.56 486972.34 892784.81 559322.5 745898 1015246.69 934567.25 108294.54 230407.19 205975.39 48272.02 190454.23 51264.89 592168.19 379738.47 245412.23 497448.97 575671 541221.06 197413.42 73858.18 124931.94 151428.72 104614.93 73096.8 2-Dehydro-D-xylonate isomer 5419.44 1331.41 198484.89 172976.27 64637.78 145427.31 50936.47 200082.42 76368.16 108473.76 155076.61 92740.12 376071.09 66954.52 13140.97 57103.61 30993.04 27451.1 58383.64 82930.65 18324.96 34961.08 12748.83 18440.33 30629.99 81126.07 55124.22 52835.11 39010.24 36560.54 27592.04 57291.52 27033.85 19168.17 54879.58 106927.62 48874.55 70318.5 2-dehydrogluconate 1234.44 1105.94 230035.75 219706.39 142938.52 203419.52 118697.09 157332.48 128610.38 1421503.88 167144.31 332208.66 665718.94 181443.5 32977.45 134220.17 99380.71 76053.8 70430.16 121812.69 313909.09 123994.96 117109.46 205464.77 76117.18 370423.62 124503.75 134958.8 147071.62 154583.19 73856.59 109656.71 92078.98 121391.62 106331.13 167679.69 110469.38 185259.45 2-Deoxyglucose 17080.86 19503.66 44017332 24069904 27563750 37895160 13006867 22874400 13242088 14348940 41894068 12559013 32618162 12835315 21410178 137324096 73627104 67718464 71251936 74923136 52619692 40319324 54128384 28941448 34546192 67022836 44530836 47456172 53052224 63806768 52355596 97508576 42106576 19005900 78811272 67283592 37551928 53743284 2-Ethylbutyraldehyde isomer 16013.07 67738.2 241170.92 287550.59 262646.5 249057.14 341884.72 326759.59 100186.57 156159.92 116957.25 209757.19 499226.75 283893.38 50934.85 119728.43 71894.6 100521.49 143894.17 285171.53 76553.96 70552.29 127645.88 19743.57 65824.57 71805.38 115813.41 139332.75 145856.11 161596.86 91339.56 134956.52 90014.07 272651.84 231743.3 121326.53 210502.5 240557.88 2-Hydroxy-5-oxo-L-proline isomer 17487.8 11408.52 206729.8 220819.95 195440.42 303845.38 129236.29 253474.3 187523.05 48396.64 149642.7 155283.44 215507.23 243669.55 89725.93 168508.73 215850.77 79615.27 79452.6 140629.05 60469.54 53306.97 154833.62 46858.36 86228.77 58745.32 146398.95 116126.66 69449.62 69881.25 112906.65 110881.5 159539.73 108665.88 141529.06 32196.51 179074.19 154743.22 2-Hydroxydecanedioic acid 151115.67 88740.99 21007290 20895774 21622066 19174066 8456984 18459710 12376120 18881446 15432309 15207979 18825288 8842175 919819.56 1934642.88 1374612.12 1649489 2654214.25 2264535.75 1122878.12 967258.5 1489055.12 602347.81 800488.69 3051701 1722040.5 1249102.62 687265.44 2004660.12 924701.75 2731671 504529.62 661922.94 2345629.25 2051541.62 545204.19 1179062.25 2-hydroxyglutarate 2880.22 1871.18 1750407.62 4402859.5 855016.31 934774.44 578066.94 1740604.88 1011800 4384306.5 3667923 2282248.25 5335718.5 561237.25 63527.45 210927.27 79424.05 87258.09 244104.45 324810.16 111372 254774.5 87757.43 114426.82 103625.84 1572717.5 286233.12 196788.94 227543.98 204245.73 123748.31 190149.62 189882.7 404511.16 453273.97 685975.06 491978.88 1180652.62 2-hydroxymexiletine 41319.8 49369.43 271053.28 329971.5 344642.5 293924.22 151623.33 292873.91 271395.41 105157.73 309041.16 186182.77 472576.59 120573.59 136643.73 217183.83 134648.61 157968.3 286009 100912.88 98615.65 29986.87 160866.62 6089.78 101771.84 93822.77 134681.56 114790.02 68277.84 39475.18 101267.85 157552.77 100955.96 88790.99 221972.27 98880.94 60840.12 202859.7 2-Hydroxypyridine isomer 3033.34 2044.02 2429471 2111863.75 1815964.62 1996215 991811.75 1962807.38 1092192.38 1631902.62 1739387.62 1391804.88 1903103.62 820053.31 25652.95 30144.73 26397.38 30453.05 57392.58 38868.43 12010.21 29969.79 10899.41 17682.67 13083.38 40432.21 53205.81 19215.36 14633.03 25686.26 13472.16 34560.77 14833.23 0 19369.63 28967.98 8380.59 13209.75 2-Hydroxyvaleric acid 170050.14 592726.44 15161224 11967704 11015184 9278464 7087196.5 9568631 4618987.5 11483968 24471234 25257010 26707234 6475190.5 2010862.38 10001797 9978504 7700389.5 3284218.25 2366342.75 10213734 2320724 4722044.5 5205787.5 4292799.5 5396125 5756789.5 10316844 11116859 3618169.25 8988595 10922781 18904802 30688186 29559626 31126208 53385952 173720496 2-Isopropylmalic acid 34639.72 10599.31 1370591.12 1389598.38 882246.31 1075792 699266.5 1127845.62 732622.81 1039880.31 1331758.88 1019309.19 1702410.88 602728.88 52970.2 136975.2 55016.94 71330.19 149098.92 130271.18 38446.77 98910.88 53868.92 109609.73 77134.76 218718.83 104159.91 125590.77 70923.63 92416.04 75947.52 106096.81 225076.98 677140.12 261316.75 612207.44 445283.62 938511.19 2-keto-isocaproate 791685.5 1712005.12 10343052 10531337 10087959 11366431 7608764 12851741 8865655 8676013 10247181 7356250 12775637 8292684 1225091.12 1468665.88 1463744.38 1454547.88 1807553.62 1336023.5 1188914 650781.31 1388548.88 1409503.12 1607491.62 834043.56 1734983.38 1517428.88 782729.56 800101.19 1791845 1565836.38 1811021 1339448.38 1411871.12 1341823.5 1946324.38 1435403 2-keto-isovalerate 1462764 552829.38 5221593.5 4044487 3826489 4929243 2891486 6118014.5 3951380.75 2626450.25 3930067 3873883.25 6017477.5 2267433 782265.19 2727672.25 1586987 1841850.38 2085660.38 2054527 1120090.38 771398.19 1780112.88 1052056.88 1903584.5 1039933 1718531 1818983 923544.25 965692.56 1883973.12 2106292.75 1627145.38 1519219.62 2634127.25 1881623.88 1647571 2017452 2-Methylbutyroylcarnitine 8069.26 2696.79 89462.16 122000.09 114728.9 98165.45 59686.42 145606 55396.93 105856.99 129186.35 131693.02 93717.41 80725.91 30117.59 25253.52 23001.55 19450.33 19471.04 16477.75 9652.32 14288.7 15975.44 9010.64 6600.61 7936.83 10658.3 8737.09 12099.28 6317.54 3784.87 11693.32 2900.89 9285.03 14553.9 11800.6 6162.91 4458.31 2-Nonenoic acid isomer 24427.67 151112.2 1028360.44 1081917 921605.44 596453.06 622468.94 1338510 1326406.75 526299.19 1394842.88 943960.19 2362305 802786.5 326741.62 313816.97 378210.84 274974.91 270964.19 160468.64 1252321.5 352809.41 329290.22 195243.92 447000.16 171352.95 480373.59 479194.25 149593.58 333380.78 311952.59 282315.53 405513.38 178382.55 266082.5 142025.14 275853.34 192265.27 2-O-Ethyl ascorbic acid isomer 8220.1 7837.36 836835.44 1027450.69 651791.44 627241.81 390779.88 802716.69 451846.97 742879.5 1035576.19 557717.5 814807.06 244206.45 61623.86 223779.39 160960.08 132829.88 216304.12 201267.67 54097.15 101422.87 71747.54 62329.38 81743.1 223073.08 157623.62 153410.39 94352.29 112315.66 97840.48 182057.8 87079.41 101871.87 166537.38 230948.38 110501.4 191388.7 2-O-Methylascorbic acid 9467.42 3371.97 2620743.25 3102909.75 2577570.75 2426978 1050399.12 2697735.75 1397527 1933226 2096686.88 1879333.62 2254974 1161169.88 803874.25 2502840 1591328.38 1391802.12 2747903.75 2744546 1289184.25 1451450.62 1803386 972318.31 1880292.5 2404466.75 2741268 2852681.25 2315334.25 1461958.38 1626321 4413398 2025078 1568081 3274851 2642207.25 1421636.38 2240652.5 2-Oxoadipic acid 242.44 8129.5 438273.62 437119.47 346363.78 498848.84 233758 346856.34 234011.2 2242378.75 358838.97 939615.5 566643.44 325774.62 264535.41 521689.16 519283.66 353890.84 644735 571436 558725.5 279085.03 287446.22 199744.64 367440.47 552075.44 401398.75 339825.03 223046.89 327159.22 330974 463190.16 241465.42 194703.14 349026.16 257688.62 210528.95 328662.72 2-Phenylethanol glucuronide 9800.16 7563.58 537808.31 557227.19 687680.75 728034.69 379215.72 644605 410287.59 564627.5 595198.75 573000.31 781365.75 445754.25 110960.98 188300.58 372118.25 123797.15 198311.95 434345.38 75420.28 91259.25 110068.9 84330.02 128499.4 131680.61 126575.8 379989.16 55542.55 201629.77 107616.04 59680.52 76154.54 60402.81 172010.84 279984.53 96470.54 128212.09 2-Pyridylacetic acid 2703.31 2823.16 263422.22 249408.05 199924.86 200299.7 99201.91 210056.33 124751.23 190792.08 150688.48 130553.4 272576.03 105008.84 24175.23 78332.72 44075.03 44748.82 71245.08 70870.46 18874.08 17193.68 23298.09 11411.06 17241.13 40757.88 23468.4 25252.62 17383.07 28733.12 19774.21 31952.12 27905.18 26063.72 37619.38 36279.1 22485.96 39828.2 3 Hydroxycoumarin isomer 13686.72 5695.03 284670 198294.17 308094.47 434176.09 141094.53 307645.75 266320.47 191244.25 291068.34 287549.59 380842.12 277081.66 69089.34 28497.38 77728.87 74230.3 116839.63 23958.44 31326.93 50020.96 41645.17 26899.8 34335.95 57314.06 142047.52 98726.04 47077.56 36318.59 91663.75 34448.95 48420.69 34895.92 28439.22 43419.06 39839.18 47879.23 3-(3-Methoxyphenyl)propionic acid 716379.19 316929.09 1219204.38 3488145.25 2112868.25 1066415.62 633554.44 1230995.62 1031721.06 916337 2107424.5 904158.31 850605.94 656521.31 463311.09 580988.44 478481.03 574149.69 683919.5 505164.66 529803 317607.06 657764.31 701811.75 915673.56 443059.41 791170.19 889344.81 347133.88 447764.66 937825.69 1113844.12 410827.28 373494.5 615317 535373.81 451329.59 329530.91 3-(Hexane-1-sulfinyl)-N-N-bis(2-hydroxyethyl)prop-2-enamide isomer 0 0 396386.5 290964.03 311913.84 336168.22 104086.2 220644.69 363667.25 461090.91 371972.16 268273.28 479561.5 437123.75 44562.61 772885.81 1166842.62 1509759.38 1175757.12 1190010.12 359958.38 226534.42 482169.91 158874.45 174161.02 212817.7 150666.08 157491.14 163931.25 138042.19 223830.42 739982.31 313017.28 270110.41 706879.31 237823.42 31058.07 44396.52 3_4-Dihydroxyphenylglycol O-sulfate 0 0 764617.31 1624046.38 1649651.62 1064202.12 1309174 1031693.69 565032.81 8644507 966807.69 1707028.62 1149400.62 783580.19 170485.48 812180.81 664688.31 522637.78 511003.5 1036940.31 1101792.25 158077.58 296702.72 1297863.38 233926.48 559816.25 238643.17 446467.12 298702.5 361026.91 462575.84 424830.59 469816.34 114123.43 355556.78 407590 134737.34 207903.23 3_4-Dimethoxyphenylacetic acid 208335.67 403642.16 3162693.25 2589473.5 2478281.25 4953114.5 2846100.75 3535519 2733043.75 1723465.38 2259832 3632169.25 4951549.5 2621994.5 1018178.94 2712482.25 2329729.25 1831300.38 4541588.5 2489184.75 809257.19 680078.44 1343649 1126697.38 1543219.38 832239.44 1615394.38 1493656.38 874585.81 802505.25 1933223.38 2354183.25 1811853.38 1750055.38 2687452.5 1767308.12 1545642.12 1877280.88 3alpha-Hydroxyoreadone isomer 90341.71 149480.62 892650.94 1795970 1064938.5 610712.62 973695.69 868416.81 518483.34 703880.94 1111942.12 638208.75 1265891.5 528564.69 524341.81 1131834.38 881556.19 615953 1064612.25 1481276.62 387398.09 1181080.62 323117.16 259332.17 709947.56 865808.75 644073.56 480723.91 584528.94 261203 319898.94 182498.45 184169.2 248132.17 291872.22 311726.97 394098.78 429322 3-Dehydro-2-deoxyecdysone 2743.47 4761.43 1432083.5 1230394 1595033.88 585181.88 836675.31 751835.81 1103031.62 1240939 1006761.25 1070968.62 1379901.75 777696.25 499433.16 682893.06 759964.31 677515.06 1278054.5 1389446.5 420999.22 670991 403329.84 474930.78 532816.75 480937.88 708152.69 584756.12 719789.31 434095.78 261652.67 648820.94 275315.25 364154.22 215709.11 479345.5 345138.12 466250.22 3-Dehydrocholate 2042.39 3451.15 13718393 22077438 24652838 15865496 11471689 17379702 22683918 30198574 21948922 16941050 19597066 19145454 26564282 25949458 41117012 33505962 76474904 52984948 13465544 28930270 51851088 207724288 20238078 120523160 31257302 33817492 77163016 84477792 19811696 73111008 37376172 70270744 19308586 74681960 65940340 73122520 3-Furoic acid 51817.49 313310.59 1034768.25 1133034.12 821118.69 1527879.5 712834.5 1095777.62 873491 1938579 932774.81 807839.5 2478839 968125.5 659771.31 617948.56 705496.56 558129.12 802361.19 603229.56 807427.19 922816.44 852201.31 687161.75 1041726 1131868.62 689210.75 836100.75 1347993.38 515651.16 809913.31 940093.56 587146.81 720511.94 592375.06 858649.69 641444.94 519522.59 3-Hydroxyanthranilic acid 69699.75 109440.07 1752105.38 1836774.38 1382640 1357587.88 860291.19 1517060 1120361.12 1387745.12 1484276.38 1095921.88 1887785.38 1383375 402400.09 634675.31 511496.16 409213.88 470315.72 472787.97 360822.59 308994.19 320745.44 300632.97 313139.53 222055.58 379917.16 465448 451233.66 356154.91 484186.53 540045.06 373584.91 382789.25 556201.69 454514.34 481621 479233.84 3-hydroxybutyrate 14501.05 3129.81 512221.53 566869.19 553067.81 335260.38 217216.58 344050.59 199471.23 345218.34 219908.62 235922.56 490215.66 252200.55 660849.81 978928.5 783423.69 723258.81 922544.69 918741.75 282121.94 328995.78 466672.34 185152.33 515213.5 703878.69 259738.55 350067.84 229964.06 447350.59 529708.81 760526.94 289067.59 295438.53 396973.34 406989.22 166308.67 274679.91 3-Hydroxymelatonin 0 0 22049.08 21197.05 27356.48 27906.95 13696.48 16197.49 12736.72 23069.01 13045.13 20428.32 22886.94 14417.86 10214.55 49670.19 27235.66 24089.12 13428.41 16592.8 42031.61 44417.51 60284.2 34746.6 47980.72 110424.13 38205.27 45965.95 47671.42 20149.78 27292.56 42196.23 17520.35 16485.33 9678.33 26896.58 7656.35 15083.53 3-Hydroxypropionic Acid 433751.25 308266.78 28293318 7794097.5 26223266 22484432 20757678 4972918 9054009 39391128 8181476 34777036 8652875 17142068 3861972 4089372.75 7321434.5 6538307.5 4453193.5 3394166.75 14904705 7936006.5 7330346.5 8176614.5 5092570 36137716 2685541 2778129.75 5928751.5 9534376 3041481 6547463.5 9641492 8681577 5730283.5 8424141 2340949 9659995 3-Indolebutyric acid 5598.11 951.6 37762.44 88473.56 49622.97 46452.86 105731.32 86991.91 104686.77 71206.6 101616.66 81528.95 59158.91 125655.62 767375.69 1732092 1770738.12 1002835.75 1606862.88 1100286.38 891066 1285831.62 648549.94 510540.84 848613.81 964594.5 1066872.12 1411422.12 505388.59 308877.97 874332.69 965483.69 904340.44 825225.19 1396455.12 909941.69 525197.56 796951.56 3-Isopropylmalic acid isomer 4905.04 5232.52 2804226.75 2784441 2193161.75 1937467.62 1364848.62 2005978.62 1995868.38 2175741.25 2646610.75 1738718.38 2108900.25 978124.69 258311.45 373170.72 358765.62 306740.22 534354.44 475279.25 490315.88 594446.44 677111.31 433589.38 842039.44 1148993.5 912664.06 1000060.06 696897.75 761471.25 692468.19 1391772.12 969236.56 927668.69 1188294.38 1214016.5 822886.19 1728325.5 3-Methylglutaconic Acid 2779.38 4829.3 483097.41 452408.34 378193.09 446422.97 269621.62 370081.66 260104.12 401020.16 379143.88 282067.62 551643.75 307444 47978.68 1315243.75 896973.69 755586 1135854.25 1347148.38 826494 955155.75 1011520.5 736278.31 1096116.62 1546239.88 1583312.38 1634983.12 1647954 1289968.62 1268771.88 1580342.62 709264.81 577026.69 1073934 1130834.12 676384.44 1130410 3-Methyl-L-histidine isomer 806.04 465.14 101694.53 116590.99 87915.72 294037.16 40180.67 105711.27 61363.29 100231.27 79372.78 121940.59 148008.7 63330.6 128157.88 308135.66 93632.27 142255.77 280925.28 214913.48 80663.89 114778.52 66137.35 230482.42 265846.16 305575.75 285295.22 296574.88 75646.54 105661.72 87281.24 97279.54 42027.89 82497.98 99303.5 96499.88 45248.88 54818.36 3-Nitro-L- tyrosine 1186.62 925.55 976851.69 838532.5 702766.81 847079 473974.38 799621.19 537871.81 750729.81 809493.69 733220 1195004.62 317744.97 11992.71 15172.52 8110.79 5878.5 9259.34 15949.98 9673.2 6685.85 11002.99 4407.72 4643.79 10677.82 9760.59 5533.19 8017.87 7847.07 6015.5 10813.45 5694.73 11332.92 14990.16 6315.35 6675.99 5503.33 3-O-alpha-D-Glucopyranuronosyl-D-xylose 0 0 68608.45 106139.56 48851.96 78184.94 45674.68 93559.96 45268.82 56346.96 137269.67 50442.92 118992.79 41074.95 6659.56 35391.72 18064.76 14058.91 30918.41 33220.58 44437.78 89585.1 53207.68 39299.67 15264.26 129841.25 249608.58 158778.95 223916.94 33231.7 22116.69 40646.24 16222.97 23408.27 67062.28 134064.86 70105.22 57296.22 3-Phenylpropionate 77230.44 346731.91 21084450 81058392 39416268 15345328 15356247 70836824 49338416 14984445 81291432 35978808 1181667.12 669716.25 10196702 3620821 2774896.25 5896056.5 6100120.5 3152187.25 762823.75 2968351.25 2833771 1197184.12 4721160 1261669.12 5116854.5 7677180 972339.06 720654.31 4976548.5 5863634 1180099.75 1675191 2411430.5 706764.5 1367046.38 932281.25 3-Ureidopropionic acid 1316.2 409.06 35618.83 45175.36 50520.83 56420 30991.44 34762.09 17120.6 445172.41 57319.82 120585.95 82622.68 24578.63 12425.68 4909.1 25116.37 7329.72 10879.78 12471.06 82919.88 5031.27 13987.26 86736.76 29773.39 80166.88 14418.8 21950.37 18209.22 12179.25 9236.51 16923.48 12339.76 36249.48 33742.72 22190.5 47225.8 30501.74 4-Acetamidobutyric acid 24056.87 21399.31 447843.66 392243.59 375238.66 333919.75 256447.23 443071.47 228646.45 5014950 466860.97 1067820.12 503821.78 237319.64 191512.73 164772.27 228385.25 190750.86 88550.66 139349.2 647190.44 218949.92 285270.91 522697.75 172810.39 645794.44 181891.67 767477.31 399246.75 41524.04 125101.98 151284.11 210558.88 132588.83 256943.45 176745.88 340773.53 739920.06 4-Aminoisophthalic acid 16979.65 124713.66 4019631.75 7498493.5 4812007.5 2627911.5 946057.19 2280665.75 1854854.12 3122574.25 7823775.5 1414052.38 6098626 2385887.25 304975.91 426233 473210.75 439168 838470.5 1451770 238438 538983.19 422386.59 535192.25 401965.41 195056.08 424982.91 803501.81 698294.5 625885.06 561181.44 424835.25 414842.75 686122.19 524473.56 2987210 1572446.62 2575524.25 4-Ethylphenol 26415.33 137963.58 15296797 10939292 19111408 16901174 23069754 6363003.5 6679957.5 10870505 4117052 26911198 43411820 14566011 503012.12 225704.8 188669.98 363424.41 0 133394.94 231416.58 717993.5 1018065.69 511769.25 661689.31 270135.75 426218.22 732053.25 178877.86 222613.2 437344.72 1729055.38 203801 286342.25 442507.03 169118.77 230595.62 263371.06 4-Ethylphenyl sulfate 32464.32 38603.58 2177100 2663776.25 2541842 1503677 440098.97 1522164.5 871350.81 1413099.38 1516483.88 891178.44 2120321.25 1155530.88 53056.75 638613.5 381130.75 395897.47 1055084.88 679593.19 161470.95 540244.06 263992.31 451846.97 318056.84 669729.19 1130931 478040.91 280154.72 312343.5 125577.21 332705.22 142307.84 453379.88 354748.09 673651.19 247340.7 289290.28 4-formyl Indole 386281.84 12850.57 4662328.5 3323149.75 2163800.75 4110563.25 1932200.62 2237825.25 2365980.75 32470746 2773684.75 5023602.5 4966927.5 3319566 2036580.38 3320981.75 3396931.75 2321946.25 3282815 3164453 8731671 2891004.75 1983852.62 2201769.25 2975608 5612190.5 2202584.75 2876472.25 2305048 1980386.38 1547198 2999187.75 1357573 2033175.62 2758829.75 2518681.25 2243672.25 3213124.25 4-hydroxybutyrate 26620.04 2401.59 562267.69 610063.88 582876.62 372812.84 249918.45 385381.62 229662.17 386328.34 252595.95 267682.03 534624.31 281525.97 676506.19 1048224.31 838593.81 772123.19 983377.44 969502.5 311775.72 362270.53 499332.25 210726.08 553455.38 752581.81 289019.91 389029.34 264344.25 485708.72 567674.69 816020.25 324337.38 333933.78 456290.47 466503.91 198881.5 330830.75 4-Hydroxy-L-phenylglycine 82907.4 98362.26 3148196 4577569.5 3366558.75 3481907.75 2376684.75 3988590 2922110.25 2301490.25 3170684 2157242.25 4437395.5 2609250 538637.19 1103452.88 626822.94 608118.44 1232851.12 965580.25 335199.66 376567.59 603500.44 468733.34 504934.47 642653.81 1133176.62 707472 556741.69 523541.25 957890.5 645052.31 488012.28 583503.81 723117.19 521460.88 300660.41 538488.31 4-hydroxyphenylacetate 46886.72 27377.69 23079010 5230004.5 16586152 12078265 8688021 7158646.5 7950651.5 12337597 25820744 13424069 46825836 5426763.5 1107897.88 24610198 2552638.25 11283464 800067.31 13190956 2217748.25 4515508.5 2899437.25 1366842.88 1183789.38 14842619 6311260 6906608.5 8299486.5 4509673.5 1581055.62 1683179.62 572289.06 801963.56 2083657.5 3889536.75 1697335.62 4203027.5 4-Methyleneglutamic acid isomer 7355.97 5041.38 13932096 13711431 10661045 12360736 6392320 11417779 7410738.5 10032462 12948789 8815171 14993859 6769989.5 164501.17 311168.19 172610.98 259347.55 329189.59 228307.36 95897.21 113368.74 112512 88866.74 164701.52 201960 141243.64 151699.09 109992.34 147941.17 115764.91 136268.44 98082.79 125201.2 177808.58 192077.81 105553.54 153552.3 4-methylene-glutamine 3670.72 2064.41 101250.02 91466.6 111309.15 208556.11 57790.13 109269.96 28161.35 71044.91 85855.5 50834.03 114187.59 56883.79 22713.21 53653.05 37583.71 25819.44 73625.62 49748.47 20820.35 9528.07 12218.88 10427.87 10183.56 18586.68 24952.6 21003.9 12579.25 17740.31 16926.1 22241.8 12654.22 18498.9 25102.1 16577 18146.94 11893.27 4-Methylene-L-glutamine isomer 1686.71 2121.92 400869.66 410791.53 292450.97 400344.91 174404.08 353237.72 196974.2 262485.31 361658 233416.33 376894.66 216434.48 1807.29 35467.32 14607.82 14498.01 45840.18 26167.49 8086.7 8373.93 10502.46 12675.77 11772.14 20348.98 24355.2 15073.35 14988.85 12004.53 14195.87 22412.02 14132.98 15057.43 19674.53 21727.43 7872.42 20228.67 4-Methylvaleric acid 401787.5 952404 1996506.62 5078921.5 2357843.25 2808360.75 1219477.25 5407622.5 2879211.25 1512692.88 5927140 2639040 6085789.5 2865922.25 9856892 6354668.5 11192913 4366133.5 12901532 7237412 5398709.5 1155644.88 3173679.25 1039320.25 5415667.5 705848.31 3232190.25 5047193.5 1485114 906339.81 6157333.5 8760931 2944318.75 2859621.75 6218976 3341909.25 4337327 3678277.75 4-Pyridoxic acid 15120.87 6324.99 17045960 30118318 20037042 17747612 29555042 23975344 10333236 14769712 16793350 15554475 26686464 7917524.5 6788198 9839388 2752214.25 3913851.25 3500797.75 4217701.5 4798575.5 12194375 4416562 7172221.5 5948701.5 28126402 8512559 10292432 5417254 5109874.5 2684769 2869572 1207206 7639526.5 3255789.25 7876386.5 4188557 8200964 5_6-Dihydrouridine 0 0 120152.62 399587.97 156541.41 108720.45 102636.19 282420.38 161141.67 1637155.5 578038.19 287822.03 594134.81 100436.32 77777.07 187917.36 159286.06 153501.55 397067.16 262337.28 254079.33 53099.03 32322.17 19265.32 44885.29 220070.42 115662.6 98839.24 50019.25 129119.29 70207.82 223069.27 177439.25 132523.8 318189.12 551553.31 121785.41 184126.61 5_6-Dihydroxyprostaglandin F1a 49585.8 31717.45 3102839.75 4438732.5 3034663.25 3262071 3357359.25 3885991.75 3116622 3389949.25 4125666 2961338 2988264.75 2328396.25 320408.28 748565.56 596065.5 454004.34 1046508.31 758916 471658.5 514255.91 368218.03 76342.38 488268.34 416663.34 438464.41 683676.12 429255.41 383263.88 487125.66 356395.09 203887.92 390587.22 453575.97 492705.66 368387.78 489414.16 5-aminovaleric acid 6859.04 2058.85 3485324.25 5901438 7580225.5 3796226.75 2392766.5 5034123.5 1889516.62 4165376 8031159.5 2997552 17660352 2446397 846044.5 3209217.25 3272771.75 2299469.75 4712575.5 3507768 1065750.5 1238805.88 3023612.75 3761681.75 1150056 3285723.75 2529726 3274096 1401168.62 2223030.25 1454252.5 6597518 2358790.25 2743069 5011475.5 4321302.5 3492982.75 7790742 5'-Carboxy-alpha-chromanol 25353.38 26529.92 233821.27 652625 720230.5 288826.28 143499.34 378665.34 216764.31 321060.31 205099.92 241315.42 374665.03 170264.75 293734.75 558443 874017.25 414517.16 2085520.38 1385706.5 162580.66 262180.41 185254.38 137657.64 557383.44 0 463091.91 698115.5 328873.97 92019.78 107810.9 208521.05 87939.32 131593.23 65233.72 329919.06 204971.14 185474.62 5-hydroxyindole-3-acetic acid 9668.98 4693.49 68922704 52498016 158582656 54322380 38746216 27028074 56639084 89773032 9683384 65819120 172685632 73699264 1577823.38 3597391.25 1622520 2359088.75 1427105 2364860.75 967467.56 1246051.38 1244550.88 707096.94 1367418.38 2267696 1295022.88 1442771 1114422.5 1069582.62 840664.31 882254.69 475946.38 1037797.81 1002728 1013975.06 1028669.31 1306152.12 5-Keto-D-gluconic acid 0 341.87 56808.83 46149.86 35100.12 58916.12 26370.09 27740.69 21398.28 34176.48 55691.39 20961.5 21149.19 35573.7 0 140657.72 43178.31 35330.71 72595 148818.2 30010.73 44608.18 45280.71 31996.6 52857.09 91213.77 102100.4 84340.27 64660.22 71139.27 94751.9 84844.2 97277.18 41608.28 114124.41 163982.14 99864.51 154181.36 5-L-Glutamyl-L-alanine isomer 0 361.69 265258.59 621919.31 243110.05 350737.72 221395.92 365390.75 239563.77 329441.41 412449.72 239397.94 537040.94 269488.47 699.19 199270.94 154721.02 97736.12 213786.17 239532.48 31627.49 54566.56 55106.92 89974.85 72297.99 97417.1 99937.99 118237.38 106247.47 79036.26 93755.13 125640.91 126412.63 112591.21 116164.44 215356.75 102354.63 143874.64 5-L-Hydroxytryptophan 807.17 718.98 51103.21 52726.84 50265.83 40492.43 23807.38 46949 34720.89 47905.91 47166 32638.11 60216.38 28703.81 1382.73 10706.27 3866.58 6655.62 10129.49 5876.4 3566.72 3944.35 1425.33 3971.55 5520.94 5127.33 6470.7 4286.88 4682.84 2902.81 4580.58 3600.07 3799.87 3365.98 3237.75 5781.64 3735.85 3257.84 5-Methoxytryptophan 1820.21 2335.07 153743.25 227099.8 136975.14 171415.17 100472.78 183142.92 166455.3 49280.5 178017.86 124565.23 191298.33 109804.47 13405.2 66093.47 53710.25 41823.91 54434.82 37246.29 9935.68 12561.42 17090.82 8587.62 11533.7 26890.35 17126.29 23190.74 9445.86 7470.26 9044.66 21339.92 10182.07 14797.38 22929.84 27840.49 14390.5 13722.7 6-Aminopenicillanate 2879.29 0 53221868 42567296 53871364 75467808 37906588 62482304 49707692 40525496 46441696 41840972 56026788 36914560 211549.42 0 60940.72 376276.12 80253.03 60653.43 8530.78 9617.41 0 8353.99 12634.32 40973.22 25922.05 21400.19 11371.44 17643.38 15206.36 0 15111.61 13521.85 3125.3 20451.24 16450.71 0 6-Deoxohomodolichosterone 8315.69 11572.47 15506443 12439347 13689080 9987417 10845059 9813274 10936983 14349127 9887152 9479716 13357887 12806080 18658170 24311696 28039736 39722476 26600872 31515266 14956581 22071912 23600986 10370221 20137584 26272062 22863338 26559792 26689398 21731936 22627656 25395600 25800990 17952984 15207816 20283270 15162843 17220280 7-Ethoxycoumarin isomer 11783.93 64071.21 13968383 13142083 13663368 16151448 7362754 15311825 11147561 9025493 13123675 10620168 18145192 9042060 144794.8 329750.22 234569.05 363582.75 542968.94 236424.64 116122.27 81018.61 191724.44 127387.84 228340.23 243196.33 454606.12 267238.41 105305.62 118344.25 255162.39 404872.66 141105.33 190236.98 200372.12 110155.2 93868.79 122568.9 7-methylguanosine 0 0 1227282.75 88825.28 2001533.62 1507979 647315.56 798639.5 654257.75 1854016.88 581907.69 1044281.69 1181419 1269000.12 1152005.62 2420169.5 3673307.75 4682135 5660030 7008498 1023369.31 1506307.38 2581044.75 1059334 1301081.12 3569750.75 2396649.75 2503865 2252614.25 3202514 2030434.38 3708768 1151650.38 1549096.62 830002.06 1577038.38 880803.5 1049214.25 7-Sulfocholic acid 0 1027.26 45730124 78454560 70336840 85109504 27864374 33439530 37555488 46003168 53794752 43181396 45337088 56065020 79432552 139627440 225639440 120575528 191192576 194033920 39034784 45252788 62653600 21756210 77084392 71689848 112703848 176116208 77164536 102008232 64649984 231807104 239426256 97154880 203270416 158483024 85739512 146946624 Acetylglycine 37371.91 63201.58 1615107 1219964.12 1315945.38 1125525.12 751269.31 1350630.12 659969.81 1258136.62 683768.19 1120395 1499399.5 626476.38 44402.08 637108.94 545125.06 452123 535878.81 730119.19 488675.72 822066.81 392433.97 470518.47 475719.72 1160187.75 819862.81 784252.06 1084609 602643.06 373902.75 431462.72 347146.78 666843.75 602375.44 890525.5 806495.56 1175434.12 Acetyl-N-(2-sulfoethyl)-L-alpha-glutamine 0 0 773816.19 1005639.56 520454.72 544633.31 265563.28 221349.2 288283.12 830741 153336.27 537956.31 225575.7 200264.25 74408.31 1210283.88 331433.22 559825.69 71697.27 418747.5 265375.38 288398.81 416954.47 612979.25 250782.19 833358.81 177129.05 278649.16 138864.08 83528.47 34921.22 76020.1 47464.42 98064.77 37996.41 118540.9 59053.93 139070.88 Achalensolide 18467.66 58064.56 120611.95 203394.02 231610.12 104383.02 84589 262177.91 307444.59 45286.95 222452.2 191163.23 205683.2 221242.48 161762.97 163231.66 172665.3 104034.32 576735.31 181390.17 82259.66 52399.25 38584.04 9993.06 128363.37 37110.01 311670.66 105838.59 39313.83 0 113792.71 50465.17 15846.17 45252.17 25273.42 0 4410.73 0 adenine 27648.8 3946.92 933915.31 2496851.5 634458.81 992905.06 2078126.5 2762357 844348.31 2180643.5 3021275.25 721566.5 3701399.75 1066699.12 135975.23 585585.56 493398.97 236372.5 5536871 4835466.5 92901.84 409338.41 209170.42 312025.47 359231 1061892.38 845249.56 1145392.38 304361.84 687772 575016.12 567778.44 853726.44 432754.53 824182.69 803258.44 491396.53 510865.84 Adipic acid isomer 25057.15 12305.02 1325565.88 895521.44 817658.5 1130564.62 487862.34 773778.06 484676 636396.56 1295118.12 524854.56 1257218.12 515873 14876.17 2721511.25 1343117.75 1120015.88 2098647.25 2249012.5 724881.69 996588.44 917749.06 740999.69 899680.5 1656689.12 1396766.5 1383295.38 1489046.88 1165889.38 1048099.31 1738952.88 1046753.25 454111.25 1488958.62 1529919 1078724.88 1431956 Adonitol 3017.96 1777.94 186961.06 420711.38 272900.28 191002.33 169119.34 326229.78 136799.77 1064780.12 407108.72 355120.38 307422.59 101006.37 19717.46 55085.62 37188.39 38882.7 90844.12 54911.5 179213.42 54589.56 36452.13 212183.36 35574.14 196832.67 152585.78 101150.04 73056.31 42420.7 23532.81 89038.8 42223.72 54568.75 54361.19 163972.8 114077.68 218477 Adynerin isomer 2901.76 0 9242207 4272758 3757470.25 1493657.12 2398915 3172978.25 9301664 4492084 5590319.5 1916602.62 5958373.5 2512879 99933.06 160770.86 0 202917.12 88237.91 277109.12 57940.67 109347.88 24733.31 2610111 69830.87 3035065.25 26576.01 146985.05 72076.45 497460.09 97032.09 240373.39 0 36382.96 94736.53 153680.27 29413.46 64207.33 a-ketoglutarate 0 6098.2 804339 4913738.5 1750682 841643 1055508.5 2558982.25 1248653 3450324 3895564.25 2336379.25 1625375.12 593285.75 797695.5 1067366.5 659321.31 618270.19 1515710.12 1893712 426695.16 1269828.5 244939.5 172179.61 613388.69 3670522.75 1220656 965704.5 864280.75 662763.94 401458.5 715272.19 453057.84 1017902.44 827086.56 1767517.38 1020454.69 2019885.38 Ala Ser 653.34 1013.45 5801165.5 5322928.5 1596005.62 5074810 4260688.5 5038109.5 5965397.5 6429476.5 11741571 6494584.5 7935986.5 5135944 4386708.5 12096021 9866625 5025256 6538408 7619119.5 1008848.69 2476433.25 1207475.62 1498343.88 2248755.5 2436070.25 4925220.5 7076716 4467492.5 13853192 11121224 8723090 19561054 20668838 27708870 21530486 29355306 40310976 Ala Thr Gln 0 0 114985.7 223649.58 78554.32 95916.98 51688.41 168116.39 72455.82 102077.44 242227.39 80622.96 188798.11 50254.71 8050.03 103138.8 91155.73 62815.53 20206.75 70500.48 10763.47 9474.13 9060.23 26979.14 6691.16 15320.64 18627.66 7217.16 5991.58 9952.27 18385.24 5027.71 14602.39 34875.56 15641.83 16767.01 8199.81 11674.79 alanine 25005.63 8123.03 3416374 7803892 4757044.5 3988952 2580686.25 6738185.5 3021036.75 7574720.5 11146407 4202619.5 12162932 1993084.38 888948.69 3110347.25 2672016.75 2044222.38 5008207 3669680.75 1891680.62 1437433.62 1811265 2020386 835722.56 4847576.5 2490274 2559415.75 1791497.88 3136986.25 1365152.5 3174947 2659542.75 3670707.75 4292860 7530601.5 3336516.75 8592365 alpha-Ketoglutaramate 3702.33 1063.55 481140 521717.84 405026.97 573732.75 223806.25 415483.5 251292.94 397870.84 394829.97 323187.91 552580.19 276434.12 74183.84 151771.92 87848.62 105409.02 283471.28 190925.92 27785.91 76956.27 30002.22 74640.09 98753.09 212642.8 137106.89 147080.52 56729.61 43738.81 28633.18 96532.48 38287.24 65524.29 81713.02 70845.29 36894.91 53091.44 Aminoadipic acid 6917.59 3676.38 372641.91 510209.5 260539.52 365047.28 196062 500919.78 178115.67 472936.91 569524.94 217740 629323.75 165069.95 36985.45 136626.73 34635.38 44701.98 161426.39 96779.79 49407.8 73444.93 39022.1 31999.2 69570.16 227704.94 113676.53 107348.47 63201.19 86857.96 74367.73 96466.85 32830.11 103496.26 133458.89 156729.39 105957.66 140768.08 aminohydroxyphenylalanine isomer 19815.59 29058.14 301275.84 370219.28 298927.72 345363.78 203460.55 363176.72 379862.97 267772.16 287957.28 304782.25 238209.95 292313.75 170322.67 332554.78 198021.17 287987.12 369746 374046.72 122525.59 115898.44 231847.33 56679.19 249718.14 119580.71 197891.3 229842.33 218762.12 175098.7 257755.5 380952.03 155760.14 37778.39 121745.29 130832.5 197524.75 158937.12 Aminolevulinic acid 1656.44 1182.09 2435858 3050628.25 2891337.25 904017.19 1188078 1231567.12 643453.81 781021.31 905471.81 709516.75 839735.5 486560.84 32390.36 84818.4 35478.32 71441.84 107876.74 116486.41 71096.3 315381.16 139504.69 88897.1 120295.91 524776.81 343019.16 153552.06 142491.39 140849.12 60629.61 283792.25 276308.03 886564.5 423122.47 475311.84 281008.28 585262.19 AMP 41161.42 5176.31 85967.16 340866.41 175435.25 101758.41 75511.16 486306.78 184803.64 97524.12 1091236.12 255850 546460.19 40311.44 14134.29 28983.48 17157.98 26307.36 83563.83 36932.77 22878.68 24390.48 14821.62 9179.91 11802.85 116968.98 108383.96 56388.75 56417.25 43719.09 40983.69 108676.88 45185.93 176385.12 448769.38 757095.94 170557.33 329052.88 anthranilate 14811.26 5921.06 913706.44 442481.78 446053.5 439290.16 612904.38 571225.5 402026.66 220714.61 560674.56 691878.31 732272.06 433943.5 289948 3036470.25 1498506.5 1154321.25 885933 1795099 640171.69 595699.06 929639.25 499417.16 775717.19 1377021.12 641677.94 734712.44 621452.19 1079598.88 872684.06 866832.31 2009553.38 1223109.62 1169248.38 475782.09 666953 651463.19 Apigenin 7-sulfate 0 0 14432237 9074931 19835632 16780490 12546727 3500016 8247295.5 40367436 3342794 20205544 2579252.25 6054768.5 12767.52 26610.3 17330.13 49686.1 62839.52 11435.64 39822.68 23137.36 32964.48 1188251.88 25122.8 53010.95 0 0 0 19290.71 14914.02 31117.94 0 33200.06 2429.94 0 0 15454.9 Arabinonic acid isomer 17961.73 13914.49 161361.14 179263.38 82272.44 162532.61 30849.18 98469.46 47711.72 395387.34 140627.03 105302.81 286257.72 61555.73 27024.33 11465.29 11487.28 5669.75 8812.87 9634.89 49693.55 22619.5 37978.58 165558.23 18903.83 115674.25 29924.27 34154.53 571975.19 985295.69 519138.03 910277 470274 502583.91 899259.56 258552 109753.56 245394.61 arachidoyl carnitine C20:0 isomer 0 1137.01 73483.03 63294.11 0 51802.09 221046.88 52975.48 39535.67 30037.4 242871.67 23624.28 25700.31 85656.91 0 94398.25 29394.72 166937.11 0 0 11025.77 7561.32 7558.17 0 0 12560.31 0 39059.25 16128.65 281198 222244.58 376962.72 26612.98 101830.26 258611.8 92528.43 59691.25 55514.96 Arg Thr Arg Asn isomer 0 406.67 215334.27 432450 347442.41 458280.16 59720.35 540042.31 1109750.38 1416519.88 264985.03 624835.75 757249.81 1282553.25 66940.48 409332.97 140114.48 243301.42 417747.59 440355.84 24384.87 22899.84 97631.62 29155.91 75022.9 271210.59 184467.45 97587.7 11498.19 195829.42 124854.46 160502.86 81128.76 186785.5 218094.75 118340.75 90780.5 119078.31 arginine 1178.03 781.16 1225482.25 2981816.75 1018954.75 1417400.38 597669.75 2714145 1395390.88 1632615 5538310 1301530.38 5508216 599141.5 277439.09 937014.31 1254882.38 533290.31 1754384.5 1846774 219699.05 201671.11 198558.69 114858.32 300514 387067.22 750325.19 693899.69 578322.12 556715 582398.06 873812.69 777049.19 655076.81 951535.06 1773129.12 782541.5 1365949.38 Arteether isomer 163816.06 16008.53 1042563.81 1352596.38 1246292.12 964454.5 809775 967019 817109.69 1052669 899362.56 808500.56 889614.56 933201.31 272328.72 883549.94 580403.06 727545.81 906438.19 827070.06 483615.84 631688.69 345778.84 342544.59 348392.16 364832.38 561563.5 608981.94 603160.94 332750 288605.03 399065.25 386329.25 492029.88 482100.41 551483.06 506533 670595.56 Ascorbate 2-sulfate isomer 0 0 14268.3 22872.87 11074.32 11772.71 11420.3 17866.48 8310.58 10947.97 23449.75 12604.57 24040.59 5004.08 1511.23 32160.44 3981.62 10762.35 24965.3 33759.65 6785.59 25065.99 6221.67 2015.11 3853.2 101877.16 46997.03 66848.91 42552 83965.29 48693.14 57056.16 2807.95 5443.88 56281.2 30183.79 28345 28438.88 Asp Gly 1249.57 329 32406.61 75266.87 14612.02 19510.48 16550.22 40429.91 15441.46 26535.16 73634.85 22060.05 63076.3 12074.02 3909.62 12131.61 4509.99 6393.77 17490.57 12887.92 2205.26 6368.55 4052.71 2984.7 3687.45 15256.32 12171.51 6461.31 5135.99 10132 6408.4 8943.54 4004.76 8065.94 13560.92 14475.25 8316.85 14958.25 asparagine 799.76 1122.21 271671.38 914982.81 378695.09 339836.44 42335.4 638232.56 294711.38 120599.41 1915408.88 228081.12 634673.06 188279.69 130768.57 190253.08 262165.09 155944.77 508245.62 371874.03 92368.15 114431.62 69461.8 55350.11 138051.88 169155.8 135857.52 115544.1 38307.14 85643.67 110617.07 129882.74 10062.37 12141.73 13633.26 11243.71 25959.03 26986.3 Asparaginyl-Hydroxyproline isomer 0 0 578713.25 551190.69 314930.78 290859.75 167645.64 264577 205041.08 290600.59 282702.72 200453.11 302077.44 277318.16 56708.78 163004.39 140302.3 90693.21 189297.75 179075.8 52219.56 63648.42 67397.12 96129.74 71281.14 104277.44 68884.31 85184.09 65434.38 60392.79 69705.29 108146.76 44348.92 40365.31 53497.43 62197.62 40424.81 65651.2 Asparagoside A isomer 0 0 647317.44 595570.69 2133546 487526 696917.25 279830.16 548388.19 431096.09 299865.78 606308.44 404817.28 1063726.88 1162802.88 332819.72 505970.5 776321.75 528350.94 393680.97 453714.72 454118.28 1722511.62 3095042 1204718 633959 341874.81 445353.62 289302.75 505611.91 481551.91 974990.69 1138932.12 831847.31 542207.06 624156.44 561647.81 628188.19 aspartate 5809.56 2561.5 7334110.5 9188620 4260519.5 3204228.25 4731290.5 5433085.5 10210764 10515797 40604228 13798549 13039651 4477984.5 4455243.5 18162164 6002925.5 13412.07 17349616 15594240 8073.58 4263768.5 1277244.88 1855461.38 1304019.5 4887705 20311322 15555629 18918866 19893222 16567623 15713283 7471730 11162337 38244760 51624324 34382956 36940660 Aspartylhydroxyproline 601.31 0 224061.38 218872.2 164752.86 177874.27 106426.05 186780.75 117316.31 153577.19 209754.08 133595.2 208018.45 94387.06 21557.58 101404.06 36446.97 42415.78 79224.95 99070.41 30165.32 36257.31 31453.69 39090.44 23010.07 80679.68 38056.09 47435.89 42091.86 48148.48 37769.27 59207.17 46183.28 166847.98 58191.19 67903.72 55239.64 107941.38 aspartyltaurine 0 0 79667.44 105436.9 74995.69 158923.3 48301.2 44585.94 52307.49 153329.52 132328.81 48104.11 125579.96 51654.82 12047.48 108021.97 49747.47 33466.3 299344.88 122969.12 42835.5 68719.55 25123.2 98423.15 44871.55 313493.97 40307.14 76879.78 31139.99 36946.69 19383.23 13025.66 26369.74 28087.2 101930.35 96092.19 48009.65 62336.22 athyriol isomer 0 0 227118.12 252394.02 462593.59 383725.34 247431.64 370779.34 380079 167385.38 356826.03 316915.91 199385 255932.98 410653.25 91766.66 41362.92 293825.72 936067 140308.55 50788.62 16552.75 307486.12 86257.16 96350.56 40661.39 399443.09 143805.03 50404.6 46090.02 226627.89 192250.64 75307.46 297276.62 100210.57 0 9687.71 203965.23 Azadirone isomer 1801.83 0 623654.94 1126945.38 326011.34 504166.28 432137.78 674069.81 407712.34 450818.97 692734.31 188222.38 527016.25 235360.2 17176.41 44481.84 0 29944.12 43898.88 0 53446.43 69507.05 27498.38 23633.26 25905.94 54519.39 63015.08 45441.3 103577.38 77570.65 17858.41 39460.48 504238.5 231439.44 224013.58 192879.67 157998.8 253834.52 Benozic acid 1656876.38 605105.56 11098307 9168932 7601222.5 10800739 13087936 9157937 10482927 10803924 4846252 7931136 10680680 6955968.5 7496012 16256696 6815146.5 8899865 7082848.5 7505284 16127089 14370124 7967470 9818112 8787040 15019721 9172248 15188261 19164366 12147179 7374717.5 6582704 2765713.5 5849107.5 5618850 7527470.5 8247070.5 10919332 Benzoic acid isomer 315133.34 214416.62 2356461.5 2842895.25 1855355.62 1559021.38 1461311.12 2234551.5 1268172.62 1473354.88 2393584.25 1550950.62 2666517.75 1175225.62 55471.95 386353.66 288576.03 327548.06 263073.03 402830.41 234235.2 452231.41 281276.22 303500.47 328823.72 476886.09 558506 483310.34 558899.31 463621.12 358219.34 2117188.25 369482.34 274025.62 299693.78 397043.16 527513.06 391174.12 Benzyl b-L-arabinopyranoside 155767.58 683118.56 2559123.5 3397489.25 3168612 2084214.88 1289017 2098938.75 1668383 1765146.12 1830716.62 1491713.38 2732386.75 1622492.5 430896.5 439916.09 416001.78 355575.53 336218.31 273571.47 508435.34 206150.02 514519.62 697949.75 618031.56 236986.12 517174.75 557892.75 304684.22 444912.59 1340808.38 755971.31 835476.69 769834.81 823615.31 208353.38 478339.84 185671.23 BICINE 813.86 1423.32 123076.06 392510.12 162095.25 133900.95 59305.89 297988.41 135809.83 109642.78 415632.97 90791.34 564296.94 67018.05 35378.63 164388.7 42485.51 64759.16 208199.8 117807.2 22590.29 51966.25 18158.31 24526.49 28271.45 56555.45 38400.12 31496.91 27319.53 50283.63 54794.17 60101.06 24474.71 31134.22 76306.29 78957.59 29653.92 37721.37 biotin 0 788.42 185431.8 198628.77 78417.85 263575.66 95434.41 206115.58 87465.43 78201.99 244357.55 59183.32 392263.41 169898.05 11319.57 16972.01 53813.78 32489.33 323412.12 235902.12 4795.35 12380.71 9114.02 8125.6 22280.72 31188.85 56054.48 42531.28 11510.49 15152.76 8817.74 37970.84 25066.66 9266.18 36931.67 2154.7 2983.67 5520.37 C11:0(Undecanoic acid) 41082.67 1418876.38 1477458 1662265.12 701216.56 3439816.25 1895793.38 6158314 2203292.25 1987921.62 5995162 2181012.5 11204065 2200298.75 3940322 6584176 4506111.5 4196326.5 8441557 4735514 45230512 3532749.25 2973598.25 2328358.25 6257218.5 3465324.25 6469796.5 6578285.5 3055139.25 5091670.5 5944432 4838732.5 10099709 7056300 13331645 17210982 7455906.5 10699736 C14:0(Myristic acid) 587899.06 8773213 62065604 61592532 30245.84 61327520 83422016 110742208 94826816 89883200 165822768 78491664 143036368 68349608 98400864 115305320 119598152 106532200 218943952 149005760 132151544 111125544 108746944 103202536 161423536 166662704 161710112 186578752 87460448 181845456 147172816 234978992 203828368 141364400 196639488 170492992 91224408 198543312 C14:2 12030.45 31815.93 686403.81 541990.19 295093.59 481875.91 884627.94 998117.31 1121203.88 743836.06 1287929.88 824156.69 638112.06 869922.06 1047208.06 1867912.12 2809793.25 1541026 2918627.25 1694921.62 6135391.5 813039.69 749005.81 588579.06 1058183.75 996402.56 1418334 1441101.12 1394021.38 1169975 1103755.38 1065022.5 1083620.62 464911.03 770601.81 876711.31 463156.16 675496.19 C15:0 482659.03 5580809.5 123597216 106903512 89387840 109134952 126892960 259450752 214342272 113983384 446662528 92432632 431552512 186434800 664314880 829490368 872890880 826010112 1811336704 1142471936 274339328 260795824 332819616 225994160 834462656 269277856 1108939264 1217108480 489804704 726769472 768249600 1296079744 1997039232 904977152 1477213184 1248170112 502059616 791908288 C15:1 83877.59 465725.12 25433896 30793318 17820706 15270447 11364043 44302908 18510734 18421650 68605312 17475776 28893418 21571184 2970934 6821406.5 5623997.5 4998589.5 8401755 5487150.5 16821472 2608906.75 2427115 4225916.5 4126328.75 5357428.5 4280298.5 4577298.5 3480105.75 4829473.5 7814134.5 7213863.5 3059689.25 3772923 5660860.5 3447847 2691111.25 3169030.25 C16:0 12734003 199043792 1437627904 1610367488 1163846784 1306542208 2301246208 1581454848 1765319552 1899776384 1913774464 1869985152 1460209280 1969118720 1269269888 2044803584 2106976640 1732459648 2293081088 1929804672 2042609792 1006803776 1415602432 649766976 1203618304 1079335552 1739230848 1594812544 1272150016 1620851840 1631966080 2011500928 1069937920 971904704 1383083776 1336955008 1092588928 1360889984 C16:1 668153.81 1996167.5 136746896 124493912 123900544 142235952 119919136 117048232 155644672 168838544 137772080 146093872 146827280 136761488 66863412 113785504 223512560 125717704 184574096 113870360 233707056 71828416 89253720 61332304 101211896 107304576 120938584 108889376 99275584 96426392 118479000 122906432 88968248 71365472 88404096 91990880 52232332 81561528 C16:2 24227.79 59795.78 14128107 11214519 12919933 16230400 10997628 10969047 14527677 17476510 13039408 15038579 12605163 13053757 3738231.25 5063906 8290888 5831022.5 11929131 7242470.5 23442912 3864693.75 4000026.75 2477664.25 3289995.75 4340266.5 5259341.5 5152738.5 4836677 3866169.75 4955889.5 4471023.5 5196550.5 1849658.38 2796093.25 2649550.25 1648480 2307271.25 C17:0 293725.09 5780002.5 66742832 62774848 40656420 52253456 65709916 96986048 67498520 49244164 107413792 46373840 134221008 75539288 73820136 104010752 100502488 121367512 114755456 132364312 109129576 94689088 89507848 51862380 114387808 114170560 209750464 211920704 128002040 122927208 119257864 176260656 157289200 160799856 147101040 296371488 94581768 117535840 C17:1 165586.2 721621 37295824 36128928 30069762 34004180 30104416 35989828 36134812 35466500 35296832 35098424 55167404 32888174 10075436 19101940 32392530 19928918 30631426 24677558 28680182 16518261 19863538 11928408 19229522 21378226 24779602 19126554 19659736 16121619 18406714 23301792 13987184 13000935 21664238 16604961 10624661 12763767 C17:2 0 40690.38 6224341.5 6844215.5 7246904 9197744 6266512 5919639.5 6610745.5 10530561 6356710.5 8982203 7201784.5 7305078 744966.69 1722300.38 2031035.38 1264523.88 1863888.88 1316092.5 2791500.75 877981.75 1017697 716614.31 890695.31 1144002.75 898145.69 820154.31 855931.56 823731.31 1014070.19 1239720.12 931690 443307.78 733253 853656.19 837676.56 927727.19 C18:0 8323003.5 168317040 464610272 666305600 399953920 415987072 736951744 709701760 559668672 451137632 819796992 472960480 552901248 663615744 1007930368 1130628992 984188992 1331471488 1035166272 1422125952 1383974912 1258842624 1124999680 537872128 939358528 1089855744 1479220864 1168855936 966650688 1181155200 1173093248 1390788224 1412069888 811586752 889219264 1682135424 747673152 877836992 C18:4 12158.17 13423.04 23577046 25227040 24932046 29802776 22737982 16723481 24956754 40269696 19264910 29885448 20907474 21817802 810466.69 1013936.94 1030133.75 1486699 1412995.38 954622 2312186.75 682419.94 631900.31 538220.06 660845.25 697029 570966.69 805803 533761.56 440346.16 722872.06 886193.75 509798.22 426370.25 486915.66 288398.59 308558.66 428011.41 C19:0 43689.77 1779617.88 8795915 11787508 7280185.5 6046521.5 12214943 11465149 9481845 7233844 13202925 8806408 11245371 9677828 14079083 24847062 20505632 22440842 18126006 28179246 28362202 21556012 24959104 10896956 31265848 22426526 26322646 23078994 14832373 35331364 27234738 23325426 25049754 24096274 23483472 22987754 16827236 19418226 C19:1 28083.59 509348.78 23972726 25934248 21182192 22036742 18531474 20287000 22509126 20867822 21495858 21685284 27939654 19928856 35169032 61472012 67217048 66121456 90135208 67996064 34733532 31884774 33625696 19774486 38549732 25887000 38652784 27872702 29110912 26411318 23776170 32574152 26628654 15382353 21824766 21547622 15544699 16598505 C19:2 19543.99 37983.38 3624110 3671077.75 3758765 4065422.75 2747905 3267392.25 3250091 4421093.5 2625707.25 3252421.25 3832927.25 3080446.25 1267402.5 1533553.88 3258089 2204050.25 2733796.75 1903361 1788584.5 1311522.62 1501318.12 728215.31 1356610.5 1263341.62 1269071.62 1578533.5 1298999.38 856898.31 1159314.5 1725405.62 895038.69 660821.94 934484.94 996389.69 531149 794825 C19:3 19895.6 27631.84 493318.53 583657.38 482471.75 1281111.25 613475.81 494534.88 376003.12 541151.25 864101.81 430964.41 1067786.12 742543 615381.25 1159827.12 1587975 913638.81 1479241 1316042.12 1779594.88 706380.56 999718 340332.28 676944.81 824450.19 793272.94 896282.75 808080.94 435817.59 627134.75 974799.81 671143.69 256548.86 370525.88 730615.5 252437.02 302443.72 C20:0(Arachidic acid) 134640.28 3889095.25 45343172 56638688 36188524 34355780 74418976 46302372 48170820 45892928 49511316 48801856 39647216 48776036 41572464 104463456 75595160 77523584 76055752 89026296 77606568 102315448 115954688 44435296 128608920 89542816 128856160 88031048 63545552 159418288 127209192 95815144 64760196 76514696 101178168 68295464 70499400 79403896 C20:1 93856.23 335806.22 197577728 218547792 189331344 194017792 166239760 232940720 226713856 201804112 187624208 218772928 208453712 169084976 170977200 285966624 344954016 254550192 470213600 305174528 191415120 191742208 171805232 70941704 247990192 189079984 332624096 279223456 167227712 330969344 171897808 292830304 131456032 102049632 125395168 123884728 67549656 132263256 C20:2 25099.59 65924.82 268320624 326081248 255994160 179292672 106609368 335708704 223048112 179423232 385794656 212282256 313514528 147458416 263692544 597993728 504621472 495795104 792837824 527022624 428096896 422919584 375363456 115340352 453617664 399763712 712826944 555018176 548831040 240473872 254276272 456957568 543948352 131708352 78870688 150007696 52445680 134868432 C20:3 12483.93 45774.6 240493104 231636624 237444400 346441280 88125696 262641136 198746160 165629504 359863648 182970752 347119840 216937168 396706656 464641888 897702336 549055808 940113600 718507456 410241024 343410112 357972000 140599568 294268128 277233664 360965344 347739552 318625312 282882208 318674656 508777632 509565056 135659056 195681616 290646912 73056640 148075504 C20:4 15260.58 166227.17 325533568 189278336 318435456 680637184 177707568 211364880 233604976 276995360 239982608 225413376 165279200 340079968 584351296 535985664 2457081088 797767360 786710720 877743680 1046638848 548736960 621522880 353701504 288796992 305336032 313658976 409367296 496588704 492261632 482905088 1191273344 466002336 275398560 731915520 763441152 291567136 419262304 C20:5 12951.11 597687.06 255951984 229714032 256201456 358078752 204287872 147099392 223898608 321756000 164395632 255366896 159201984 266200592 13392019 10480178 48226912 18863472 8154034 11704781 26716334 9935615 15345512 13136929 7421074 7092685.5 6387205.5 8713272 8562516 9904773 9908451 25027138 15416304 11007039 27528640 27523038 7808834.5 11629969 C21:0 19866.86 1141568 6892124.5 6858467.5 3527528.75 4897736.5 9828313 7102232.5 6920206.5 4384431 6734314.5 5963409.5 6105614 6098166 9553953 31168366 24005026 25532694 16255495 27214778 25940126 33583708 44416020 18364598 55468332 37424116 46152512 28466376 18617408 69720136 54103540 26535344 20664168 26011226 36510576 21402956 27864048 28763350 C21:1 12182.99 176129.05 3887021 3422570.75 3182668 3414128 2664970.5 3643455.75 3905372 3134673.75 3476941 3679408 4687543.5 3202507.25 5466137 11940013 13991811 10939175 11513743 13695535 10103644 7618208 13304535 6587742.5 22014580 10824282 15902717 9631236 8042786 26676814 14361067 12779556 10306076 11153720 13386344 11613253 8150398.5 10581177 C21:2 1860.16 15682.4 810139.06 545347.19 803789.56 668307.31 496223.66 794179.19 647060.88 633199.56 467781.53 528901.38 683050.44 391684.59 250247.48 599546.81 595055.06 318114.47 811124.31 440092.88 350770.59 392869.59 430707.72 252720.58 522133.16 481526.16 743792.06 510384.25 378366.72 726822.56 579170.69 694048.19 464959.5 162596.7 477285.75 530171.12 211301.58 336840.97 C21:3 0 5502.13 445735.03 1028626.69 1083581.88 990275.25 328584.81 1179417 782423.44 713370 1139850.38 1186984.12 1141936.88 810961.06 486625.72 778672.69 1254819.38 762265.5 1631484 1196660.12 1087112.5 611226.31 820981.81 323780.12 623847.44 653969.94 716827.94 880791.25 666631.5 438631.53 597691.12 1211216.12 478482.72 270497.53 504567.25 743040.69 248702.05 345292 C21:4 0 921.16 1803639.38 1730662.38 1660313.62 1543786 1003969.19 1389228.62 1445838.62 1552462.5 1851733.62 1838038.12 2027899.88 1460998.62 144163.27 245523.67 185427.86 125000.19 183791.89 362851 350379.91 158539.55 239861.08 73920.76 196953.05 158312.84 222727.39 132108.17 80110.09 50265.74 186700.95 304650.88 143890.66 71826.49 66630.67 217602.7 64674.78 69201.81 C22:1 157565.64 351671.16 36616196 33906936 30147232 32315072 27860542 35886012 32445082 32389322 31921558 35823860 34099576 28702174 32597054 58643412 69335592 52289408 74183624 61391028 36644584 44972944 46363404 19799066 63617268 33332186 72120504 49425484 43417116 99005176 51490332 76750936 40808528 44483076 67666728 54869792 27251128 43601332 C22:2 13416.65 19991.55 9945860 8780391 12049869 10798360 9261224 12210367 18629854 9585133 8534335 11532135 13882361 6057514 7614361.5 15939655 13755357 16552709 31770454 11435867 10998826 13699835 11819379 5016905.5 14562468 17866414 31801080 23092784 19230294 9078423 11206839 20021530 17872380 4977576 4886853.5 7744669.5 2841540 5349413 C22:3 5632.06 9396.83 62661924 67644064 73011176 53361788 40034900 98894376 116115040 58590156 75438536 76950024 122895264 37708608 29853486 52414468 51752336 58739136 134968016 36486548 33365302 34171524 30851822 11008551 42102564 49643044 79168888 81750568 48153356 25013882 33005646 78633720 46496484 12631576 15739552 20060342 6386904 13454659 C22:4 968.77 0 236821632 248576048 267564592 144136512 69074040 240451152 174465504 169975376 303940768 185061424 229796304 145446896 111006232 237974720 277517216 241476176 347396928 207290240 126640904 140399856 143319936 44085328 190314112 134483952 253510928 198143232 174216896 111677920 101582888 221591168 231438544 98875712 59432164 120373208 33148848 79848688 C22:5 0 910.91 229018368 191394048 246299392 179590064 82660040 188505424 170902128 191857136 224842032 194018176 278256928 201014384 69030408 123051200 196202704 133460536 218857200 158719184 79561288 78379792 83916864 25552910 86172480 64093788 76933664 100183288 83354552 65807588 62424736 140192128 121921864 62189956 42573328 94395648 21764490 45863516 C22:6 2074.61 4951.86 644243136 458484736 617944512 661421120 342309056 313628640 444280224 736311232 348007808 600522176 325626944 604289088 144401104 135888688 930565888 283049504 228512336 210830000 183653888 113963240 148463712 94393208 109195688 70505240 67140112 95583064 79056320 171596464 122154560 331612032 83215176 61844300 146343616 182573456 48550384 86706200 C23:0 19499.71 436241.59 6682300 7976358 5617188 4757512.5 14820035 8696961 6333566 6815491.5 8544097 6845386 5387059.5 8032974 7935702.5 11896907 8150981.5 14227772 12198101 14284989 15770867 22642310 15205789 8222026.5 15347076 17947016 24739560 15927539 13990724 29643786 24827350 15615801 11969961 14244611 20316718 17882570 19681178 15793788 C23:1 3234.13 62137.08 6120458.5 5672174 5595852.5 4758149.5 8095831.5 6983274 5322664.5 5368361 6580078.5 5419660.5 5618493.5 10965711 6960956.5 13856085 9434686 14773637 17283298 14477576 10529594 12422325 14818120 5766716 15987912 11462181 17584992 13531595 10898075 25050894 16718819 18053614 9268895 9799564 15551803 13753645 9767211 12306961 C23:2 0 9383.11 805737.44 697110.94 678517.56 701374 535174.25 703166.69 614457.75 591584.44 518649.09 750476.69 694628.19 602868.19 262201.97 550284.69 573150.5 647116.81 852474.69 754160.19 509952.66 397809.34 592023.31 238732.73 489605.59 410939.75 581405.69 669165.88 368491.72 656614.19 564293.81 829382.31 628161.62 472946.16 564364.31 599578.06 297142.66 365454.38 C24:0(Lignoceric acid) 47691.28 874243.94 10366339 13280636 9124848 8222586.5 22404256 13684901 10782620 11886904 13922989 11649864 8159410.5 12878229 10109293 15768049 11080655 15850781 14755881 17222974 23912992 33537400 20349392 11826957 17342542 26820918 34298160 22206766 19379370 39500012 33654552 19192878 21825260 18398882 26571328 19187056 28409166 19781736 C24:1 23214.22 89145.34 46342876 45541056 41187988 37564980 49430332 50487844 37793916 38301572 51606048 36502696 44398368 33890992 36838172 62030196 42233556 60877708 79161368 73353288 52838348 72891400 82448696 27739022 69193280 46743232 69143576 69860808 52963744 126258688 93114728 94074856 43113004 53150096 69738472 65850732 51181628 63446028 C24:2 4365.52 9017.35 8621091 8480953 7847174.5 4587762 8841777 9219464 6859938.5 6845482 9017156 7003368 7298025.5 11553311 5092542 9981223 6355688 9476357 12943815 11827735 5224614 7048092 7307902.5 3781368.25 6607808.5 6078492.5 11172325 10314669 6692854.5 9535775 12350449 12943233 6005434.5 10192847 9130485 10258485 4550918 6342558 C24:3 0 1488.87 1433180.5 1567611.88 1542333.38 1905222 1037377.25 1617602 1744966.12 1538345.38 1626499.62 1356559.62 1604975.38 1779056.5 1362729.25 2486444.75 3008266 2512166.25 4263319.5 2442690.75 1685981.38 2016353.62 2107211.25 1000093.81 1898298.38 2055575 3936426.75 2874184.75 2261446.75 2342802.75 2500684.25 3197920 3285776 1278511.62 1726787.5 2654765.75 690174.12 1388267.88 C24:4 12052.6 1464.44 2731872.25 2029487.5 3478124.75 3479224.25 1122520.38 2970400 3092978.75 2294170.75 2339867.25 2690654.25 3394937 1837550 4284248 6402776.5 9185615 8116733.5 17185274 9195687 4504566.5 6173754 5958175.5 2693492.25 3968043.25 4119953.25 6779611.5 7096945.5 6661215.5 5738027.5 5627904.5 10450098 4921257 2753130.25 4438480.5 5840840.5 1828389.62 3336562.75 C24:5 0 0 6423115.5 4256709.5 6563690.5 6889902.5 2374860 4709315.5 6374905.5 5384234.5 4066877.25 5523845.5 8086146.5 4197278 3569379 6300550.5 10126420 6786596.5 13412115 7266486.5 3819689.25 4258090.5 4709068.5 1704802 3439576.75 3284749 5446547.5 5422249.5 5935314.5 4042349.25 4046869.75 7756522 3870986 2195239.25 3342086 4263451.5 1184217.88 2647794.75 C24:6 0 0 14312928 9663951 14116400 13716285 4516411.5 9222469 8104549.5 11227283 9247817 11146490 7463876 9609484 4041704.75 6802914.5 16104599 7774628.5 14335233 6654789.5 3306059.75 3742624.25 4555914 2053685.5 4429713.5 3103730 5419638.5 5283756.5 4584159.5 3925831 3572848.25 8360093.5 3730053.75 2165434.75 3839885.75 4425063.5 1239677.62 2418998.75 C25:0 23323.17 442300 805157.06 1201657.62 764280.44 662795.44 1590478.62 1289125 1003733 908961.81 1086859.12 1005514 691307.31 1089884.88 743689.5 1535366.12 1155518.12 1074979.38 1201376 1334866.5 1603617.38 2499126.5 1483674 1044522.19 1451219 1937273 2913981.25 1555593 1553786.88 3180468.75 2611110.75 1204785.12 1722138 1422923.38 2044688.38 1270217.38 2539254.5 1660130.5 C25:1 6019.83 80272.76 1908470.88 1859833 1741509.38 1555851.12 2802158.75 2566648.25 1732069.5 1543207.62 1878688.38 1781663.62 1740978.62 1820277 1945887.88 3638491.75 2373842.5 3894156.75 3761395.25 4109300 3685018.75 5355601 6146363.5 2504904.75 6966253.5 5171643.5 7532422 4376139 3550230.25 10902463 7094694 4574504 3272934.75 4069317.25 5524713.5 4021777 4664179.5 4455567 C25:2 0 6488.66 482995.41 446568.75 488397.16 340596.09 490487.84 542652.12 416804.59 399414.59 505169.91 403553.66 442871.75 722361.69 184889.02 345646.31 283428.81 397594.97 416328.84 358287.62 293053.66 276828.69 273583.5 139846.48 374304.34 237228.33 346964.53 378939.59 204953.33 398881.59 396688 510907.75 271640.12 324080.59 355128.47 395011.09 206156.73 295447.25 C25:3 9325.08 12028.66 19355552 14897217 8784523 12431649 18664402 10938595 13063535 19235630 14552492 12412635 16367525 17440528 60986.53 117531.04 233843.64 40904.41 271012.84 0 55727.73 89117.52 0 48450.96 150108.2 122227.45 165845.08 148103.72 29892.16 114938.12 160462.92 228125.81 0 99707.48 37042.8 45379.53 64973.57 62354.94 C26:0(Cerotic acid) 33711.1 368233.34 772712.75 1008352.31 671435.12 654001.56 1092788 1038176.25 656067.94 936334.81 1064731.5 881129.25 566497.19 1065533.88 879813.19 1241008.38 940407.19 1268321.12 1060900.75 950907.06 1479211.38 2435994.75 1144410.88 968051.5 1076895 2035740.88 2941206.25 1706941.5 1498195.88 3613868.75 2269035.75 1485653.88 1833965.12 1451912 2044794.38 1203643.5 2786265.75 1483871.88 C26:1 9427.99 28510.09 1852436.38 2272691 1575194 1388134.62 2295283 2334699.75 1493090.38 1416673.62 1842931.62 1632384 1834554.12 1225928.38 1639182.62 3340564.75 2461794.25 2794318.75 2960748.25 3690022 4237242.5 6409197.5 7659915.5 2058494 5346390.5 4300532 5020682 3803585.25 2794342.25 10168941 7753338.5 4186059 3724122.75 3577939.25 4504211 2669724 4216447.5 3745395.25 C26:2 0 1902.19 700804.19 457366.84 736695.44 567524.56 475322.75 565512.56 584775.94 479819.34 386678.47 446470.03 664276 408759.53 533935.44 818757.5 731025.69 951798.69 1040141.75 863969.5 692608.69 706795.69 830473.81 372910.88 718759.94 646976.19 926050.69 785210.5 673527.81 975736.31 1011370 913889.31 844804.19 644082.94 836171.81 794337.31 485510.5 605713.5 C26:3 0 0 711734 458929.34 830450.25 513124.66 354012.03 586393.69 733080.5 750947.69 681504.69 532521.94 754260.75 514197.41 455584.53 775477.19 1069474.75 1107638.25 1737411.5 1096083.62 489635.5 366415.53 570528.5 219548.89 422496.12 413571 680495.06 604446.19 718219.81 684923.44 586120.94 946727.5 574739.19 448480.28 956592.75 648945.94 349462.22 426070.91 C26:4 1208.8 1175.38 669070.19 465528.84 597028.75 434918.75 313671.53 469716.66 657894.31 580497.19 376638.16 575199.12 532442.75 426110.38 689633.5 634522.44 656887.56 704742.94 886762.5 741692.5 578778.56 846044.19 817452.69 379067.84 958584.19 739628.94 576609.31 876455.69 500871.16 259621.8 483344.34 304101.59 293885.22 139842.33 233379.58 242553.8 204541.33 125390.23 C26:5 0 0 336525.66 269544.72 415299.75 356608.16 93835.09 330199.09 340948.28 397173.75 317131.22 497803.41 339738.53 292772.12 100190.54 163214.92 236115.55 265435.94 737968.31 212439 116873.7 204147 248490.25 119293.06 175670.89 167886.42 137599.64 234552.12 208828.25 123091.49 164881.44 274395.78 123284.66 56873.52 143565.91 128421.04 37290.85 133626.45 C26:6 0 0 959784 586973.25 1119394.12 726199.19 279983.47 488769.09 558481 730172 371241.84 722822.81 612384.69 364983.25 99897.29 80832.95 411163.84 125711.71 533784.38 180030.45 54416.25 133027.7 110573.78 52939.72 81140.49 101137.66 120414.85 108668.48 97264.46 85395.62 115344.38 201762.08 128029.7 87053.16 108924.23 77137.2 44180.76 90110.25 Capryloyl glycine 10121.43 40935.71 188573.2 49802.39 269494.84 249262.98 122329.59 166800.36 10462.97 570397.44 443129.09 150772.88 179564.33 112573.94 64861.79 239590.61 229120.5 196967.98 192268.3 61856.28 324455.91 50878.2 185811.31 73375.99 262885.22 149478.27 349629.22 552573.31 91993.55 73118.34 40512.79 305082.09 185712.55 309469.81 1149980.12 600100.75 674010.12 695773.31 Carnosic acid isomer 4149.4 4423.78 1912124.88 1563078.12 1596632 1641867.62 1576501.88 1616841.38 1974123.88 1853034.62 1320865.88 2049311.62 1318839.88 1301138 1757.53 30203.05 3966.32 2584.81 0 4022.64 1274.03 0 2941.6 2128.32 2939 23465.82 2256.36 0 3186.49 78717.87 2909.77 0 11417.57 5886.4 11153.23 2152.92 0 8460.34 Castanospermine isomer 7546.34 4345.86 2916547.25 2697848.75 2035488.38 2876052 1476113.62 2340903 1556675.62 2199327.25 2614076.25 1551308 3000382.75 1559254.5 9240.82 27597.02 25832.62 19387.1 58059.58 30018.21 5818.45 8314.66 13740.43 5402.77 10670.92 16504.02 14749.37 17349.4 5443.21 11399.42 11111.57 12743.5 7259.08 19765.01 25951.71 24597.83 12389.06 39669.04 Catechol 5325.55 44837.83 4566018 2205959.25 4698590.5 3765378 2824720.75 3368193.25 2322294.25 3195464.75 1909772.38 2378381 2484102.75 1124705.38 192788.45 613956 209059.02 320571.22 352313.84 369473.75 166133.39 233552.11 213651 152138.73 240867.2 366858.09 323510.97 408621.75 346066.09 258357.73 241323.89 296793.84 159063.58 184264.75 284470.66 254687.05 190440 314765.66 Chenodeoxycholic acid 16631.8 576.27 281968608 595517952 654774080 418957440 329204928 394153312 810558144 790227136 940717568 325270624 587506176 905286144 1055529024 1302647296 1793399296 1573483904 3387952384 2367005440 395491232 947478528 799242752 658624320 1117996032 950027584 1308471936 1431878784 819053248 1231947904 832019456 2193659904 891120704 798392256 457094688 672500544 505934976 565227968 Cholesteryl sulfate 265679.28 26950.99 458641024 418562304 589683648 366011744 354286560 361456032 444319008 558177472 371272352 464754176 343869440 428821664 621793024 847414528 1013431552 858001600 993036992 975117248 575027968 552368128 706249024 336749824 690813760 627675200 694711744 708644096 625800640 546597696 570161536 811678784 574454784 425287456 706641344 635566848 379308800 531907168 cholic acid 3253.52 1444.15 524014336 1246826624 1242849280 835741952 559711104 892669120 1105319808 1659193728 1260164224 961824000 1047850240 1272586112 1210999424 1804663168 2581315584 1824498176 4126893312 2621983488 817828608 2228894720 2102039552 2412376832 1484306816 3178267648 1685645312 2384367360 2240959232 2851175680 1264687744 2803137792 1109934080 1209212160 908465216 958080064 1146344320 1479697792 Chondroitin isomer 0 0 224001.81 501216.38 181084.56 172857.2 61152.95 328188.91 91688.62 145899.38 465749.72 132388.77 277912.88 50002.07 859.25 6243.71 3764.49 4062.07 180126.5 493096.41 1233.34 1207.97 1042.34 1045.22 1030.35 6817.97 5094.6 3891.04 1150.54 3658.6 4113.63 1683.9 2671.25 2053.25 3990.79 8199.97 2581.35 2658.14 Cincassiol B isomer 91251.63 68345.82 664271.5 853471.19 641769.19 585920.81 482512.97 527678.44 565831.12 469068.25 672918.75 473579.03 492818.34 560254.06 301714.91 1305172.5 1049365.12 1006853.81 722653.81 1065222.62 802331.31 726286.81 348033.47 452134.22 776091.94 485551.09 849704.75 530315 738884 487518.03 438254.84 355419.03 282006.69 241965.92 313069.91 323449.09 366209.78 283911.66 Cinnamic acid 16459.41 113513.71 4273391 1895308.5 2735385.75 1964626.38 1501451.62 891448.75 774637.69 2005186.88 2350505.75 1653581 3451864 2538388.25 32828.16 194386.36 198181.45 217142.25 227338.81 113115.13 1170040.12 500872.62 623920.19 665157.06 274266.91 476191.5 543481.56 728417.5 1092801.88 957545 1195802.75 2230534.75 918883.06 2269897.75 1365855.25 1168428.5 2205354.75 3687038 Citronellyl propionate isomer 20271.67 337124.41 299876.59 316861.78 326500.81 370476.97 315578.88 327423.03 366246.47 262807.34 574280.69 0 533586.44 289444.97 458290.25 822499.81 644112.56 598871.31 1031095.19 665546.81 9400784 559760.44 463023.59 651854.56 717032.31 690129.5 676832.25 1052778.88 771151.56 628512.69 840056.44 637733.19 607545.75 662283.19 951574 535989.94 545461.44 514270.62 Corey PG-Lactone Diol isomer 118532.66 9790.06 2528479.75 2451777 3502881.25 1965032.62 3495235.25 1898759.88 1387169.12 2177694.75 856287 2224605.5 3062407 1386905.5 254483.33 359303.84 492732.75 255034.52 491461.53 354270.47 199209.25 475880.88 169572.39 225452.75 69617.41 283861.44 295076.56 383801.03 319868.72 202311.83 293053.22 224200.05 180831.33 154773.2 258789.67 224121.7 210071.7 216671.58 Corosolic acid isomer 0 0 32676694 22234144 44277744 23687790 20147830 20887670 23810490 32357962 21093334 22030026 31089426 25790550 392504.5 714723.81 524629.5 1080077.62 818574.81 567046.38 338753.59 586468.31 467506.41 354094.97 546953.94 495286.88 369571.5 0 150010.05 499358.16 455662.34 566450.06 413977.22 359390.72 225841.45 544097.94 328398.88 383185.84 Corticosterone 4348.95 21495.64 0 0 366882.41 238089.58 0 52649.59 0 0 171728.25 0 0 0 165626.83 197889.45 264400.53 208660.36 290014.22 234903 49764.47 158199.2 130502.1 106751.73 198749.77 125513.6 184764.69 202198.58 177785.19 219303.2 92463.38 136286.17 71240.01 46684.81 80002.35 184967.58 294270.91 215334.25 Cortisol 21-acetate isomer 12296.45 6613.76 0 0 22309.16 80049.12 59084.92 0 118402.45 0 21881.27 23005.52 23830.9 0 58692 142580.89 657419.5 203736.36 200871.89 148568.61 41757.44 168720.69 357695.97 55730.39 79413.35 214973.31 355851.03 323171.5 232906.62 77198.63 186488.62 27591.65 0 135951.69 55326.36 573750.69 172607.45 83278.75 cresol 18123.96 222838.12 2098444 2717304.25 1648381 1339292.5 1495845 1752971 1178269.12 1866616.38 1910929.62 1732264 2946363.75 953110.44 173693.48 1973528.62 378912.41 1448145.88 274010.38 878281.31 593782.38 392187.34 341168.22 457138.47 382703.66 850614.31 609600.19 873784.69 548253 347779.66 401675.59 413425.66 289699.84 275623.12 470390.53 344940.38 254967.62 175137.02 Curlone isomer 3390.85 12771.25 0 79508.72 134201.42 0 31961.62 0 0 0 0 0 102493.06 0 46705.44 170352.33 151860.62 78809.53 205632.89 181325.75 56258.66 35469.46 18593.38 16616.8 56110.08 51738.81 55061.22 73853.21 48974.91 63555.53 21825.86 83300.07 19487.51 78760.59 9480.19 57337.65 57097.67 41386.42 cyclic AMP 0 0 18539.72 64953.3 26394.2 13559.94 19648.45 25762.7 24346.24 20500.36 58264.66 44318.39 23859.68 12916.79 15192.43 19022.2 12418.55 28434.66 24828.71 17230.83 9745.15 29736.01 13388.9 4200.1 13041.99 22350.26 23672.05 29621.77 27204.85 28343.63 28810.5 45768.72 36424.79 47568.01 85498.18 103249.66 68109.97 83615.21 Cyclic-ADP-ribose 1215.86 0 394871.62 2808395.25 468440.03 426941.97 396935.38 2013393.38 776825.69 665033.25 3840114 778952.25 2183576 296756.81 182865.94 580241.12 409227.75 351750.91 1014864.75 1117169.12 162809.52 258214.5 110217.05 86683.24 138362.67 484069.41 917222.44 767197.25 535491.06 690778.81 590174.75 974462.94 970824.5 1062579.62 3219950.75 2241554.5 1866915.5 2130643.25 Cystathionine ketimine isomer 3332.45 822.25 2273512 2447137.5 2593956 2049547 1898918.38 1871009.62 1233209.25 3116751.75 1298216.12 1557167.12 1624656.62 630173.44 168387.12 502898.09 162248.05 271385.53 430371.5 478980.41 377502.53 517449.75 353683.25 281582.78 355744.41 685031.31 263109.66 347116.62 341558.56 450155.75 351477.62 307255.09 78687.15 280437.59 217789.83 450597.12 249948.83 445524 Cysteine S-sulfate 1921.34 0 92195.94 41574.54 37945.44 68238.06 20965.61 33007.7 30479.99 42929.21 24161.05 41123.29 68876.16 66314.16 22111.23 33672.89 50464.19 57277.32 41999.2 39309.56 114810.69 53946.15 52020.8 111081.79 36731.34 50353.29 30404.47 30061.1 25899.37 39386.79 32761.33 73028.25 13478.37 26533.57 27588.76 27783 35252.87 47326.58 cytidine 1003.97 455.77 227300.55 612161.62 350062.62 111649.31 227336 240512.44 208137.05 775985 389893.25 365349.59 314462.84 132371.14 308814.72 773220.69 514832.25 604084.69 1113255 1152069.62 116628.02 335993.03 179137.8 145387.27 160137.11 829272.19 336595.69 487557.97 394181.66 253897.23 211614.77 448189.84 194862.11 227442.42 271180.84 448321.12 363178.59 442561.75 D-(+)-Glucuronic acid-lactone 3542.92 5923.98 5791850.5 7470988.5 4942200.5 5273818.5 2956440.75 5017320.5 3333003 4068576.25 4838588 3350002.75 6509882.5 3405427.75 761544.19 4182906.75 1501583.5 1826609.38 1975488.12 2423358.75 1298229.12 1271550.38 2070090.62 1371724 2212820.75 3377094 2615207.75 2654152.25 1408554.38 1734734 2420476.25 3286166 1809252.62 1652649 2674342 2934297 2217761.25 3114941.25 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 0 0 142451.5 176991.5 118309.68 131495.75 90383.57 141103.16 80919.65 106018.31 145116.23 84036.09 165084.14 82050.75 723533.31 2213866.75 2085502.62 1369132.12 3322632.25 2707289.75 343890.47 369119.84 441555.84 236750.2 529537.44 879920.56 557574.44 648890.5 471152.75 554280.56 446302 942521.5 617157.31 381741.72 971165.31 706390.19 336543.75 441616.5 DAG(34:1) 0 101952 256350.7 135188.08 148086.06 0 159609.38 226692.36 171810.77 92981.31 234514.5 125719.32 234624.81 150219.83 319501.41 482612.91 326732.22 411463.84 202694.45 203742.8 141532.14 84097.59 139363.56 93179.56 274540.34 305571 216384.92 175863.81 299141.78 183260.92 117821.79 245552.88 250635.5 257370.58 206474.86 297453.12 205649.39 315117.34 DAG(34:2) 0 41819.79 570885.69 359521.38 483275.88 271398.62 300863.28 537473.81 442969.16 114475.56 631429.81 358141.88 598648.75 368564.12 1120100.38 2115153.25 1462639 1782157 999742.25 793898.44 445237.62 256143.27 360366.28 150719.75 961430 941794.69 524555.56 423619.47 775597 426895.03 517458.75 1053783.38 499864.25 885433.31 830448 1046768.69 358576.28 1109107.5 DAG(39:6) 0 0 490115.72 1253513.62 590142 505634 1596430 1018608 531480.31 588620.06 1838922.38 130373.04 1063008.88 603959.12 436892.66 450925.66 230491.31 533863.56 457811.38 316610.53 76500.67 427849.16 108545.52 107856.2 182855.3 707888.81 1287669.75 760814.5 445011.72 1126481.88 671701.38 655857.06 2153273.75 1770000.12 4853323.5 1708324.62 2558819.25 1578242.62 Dehydrocholic acid 165950.11 48594.39 140372.3 291802.81 257747.52 177614.12 149892.7 228084.73 297339.91 151728.45 318500.28 176884.27 387696.03 157497.77 284529.28 345066.91 389659.09 383985.75 1005214.81 555989.19 114785.98 120254.41 281843.97 183660.64 229962.42 91287.1 155666.17 307028.84 167628.89 203155.7 151093.58 350158.62 296410.06 286601 200306.45 190414.38 260277.55 218232.48 dehydroretinal isomer 0 0 885055.5 434217.75 362583.41 370523.53 316807.12 631442.94 426202.47 643522.56 339903.09 960057.75 226270.2 1214573.88 97812.21 92597.4 383436.91 204029.5 522160.53 426140.91 157241.33 140213.8 89037.71 82809.18 0 116100.19 325500.69 65273.89 174575.58 112136.59 76955.39 312662.47 73203.32 60480.15 102561.82 120307.65 96184.27 57697.84 De-O-methylsterigmatocystin 0 0 379962.22 393585 235129.08 313882.28 172775.64 270802.78 176127.81 277000.84 320186.03 250350.75 313481.78 183591.12 25035.45 64323.83 55993.42 41251.58 89360.29 79791.52 16632.12 40168.17 30887.39 61300.33 37181.74 112660.19 85710.63 34649.57 31615.79 26957.52 36866.88 38494.3 26753.68 34364.8 37113.71 32893.78 15242.92 20403.96 deoxyguanosine 927.03 598.17 281419.72 691944.25 340433.41 302254.91 676668.75 1248271.88 339993 420939.97 729846.44 263854.84 1333489.88 440801.22 189610.48 247707.19 261435 199131.2 3370676.25 2581573.25 19095.22 126520.26 75391.25 75562.77 108247.52 469520.09 242221.38 579959.06 120242.06 255815.56 164779.39 194452.61 80641.62 130351.29 155788.88 431298.41 206958.45 275988.41 deoxyinosine 0 0 2282940.25 2083682 1592103.88 2302854.25 1047758.44 1894117.5 1138210.25 1459963.38 1829791 1286068.25 2284318.25 1135480.12 67783.87 1023082.31 741482.31 509246.38 1052577.88 1001832.5 307337.22 437153.16 417969.91 274471.12 511635.22 805011.19 699819 710135.25 548465 553627.94 540940.25 817969 467591.53 321097.91 559987.25 644686.12 304717.34 583504.44 deoxyuridine 1272.43 928.74 210658.61 1859127 564701.69 148269.27 263062.28 555747.38 286011.5 1463172.62 2292702.75 504700.09 427847.59 143463.39 281024.69 1132509 526127.44 524724.31 1216480.12 917476.31 232539.12 174273.52 82660.91 46137.07 109198.85 536110.88 471078.03 437326.84 398905.91 729898.06 274594.06 799236.19 410649.78 418314.28 747080.69 1062070.62 520573.28 633832.69 D-Galactonic acid 2298.47 560.16 247976.88 1138544.38 195085.61 124083.76 121898.15 670694.75 182669.3 735453.19 1027127.5 318000.16 559960.25 100610.02 6851.22 27176.23 12937.12 15337.35 36464.51 34738 34593.13 13070.47 9806.09 81828.75 6791.56 75834.71 23193.81 28976.74 25055.43 36122.06 28037.54 24026.86 38075.01 46223.46 52104.53 99811.65 63729.21 97560.91 DiHETE isomer 31652.02 140613.81 1201222.88 1414328.12 1597677.88 2653302.75 1337750.62 2057196 1083426.88 1864414.12 1288412.38 1383450.5 1614621.62 1336403.5 1136906.62 1249683 3877061.75 1607646 1965187.38 1181147 21570330 1767679.38 1250558.25 465595.53 1619186.62 729711.69 876405.81 939948.5 1318507.5 1136009.88 2729725 4377770 2347608.75 607380.69 984697.31 1097581.38 1531101.38 871368.75 Dihydroroseoside isomer 9761.37 5626.58 244558 213682.77 228256.58 179534.19 125876.46 122598.28 182431.38 267338.53 185390.62 56036.92 105629.46 62950.33 16359.93 120023 66249.16 55249.82 0 74607.97 49855.08 32066.86 67363.71 69101.2 76976.06 45387.95 34559.87 41100 29100.97 38119.54 53731.75 126874.46 9706.3 58117.04 51944.53 54943.69 14066.28 16116.47 Dihydrothymine isomer 4432.05 1035.33 76921.26 170535.5 68093.67 46796.35 28947.73 97046.45 55877 154632.62 264750.28 72083.04 122528.12 18972.6 10004.57 22661.1 18269.29 16287.46 43316.26 27716.96 22557.76 119727.96 39283.61 37807.91 54009.39 81179.96 31453.38 43819.91 23550.49 25620.81 23909.78 43370.11 21422.48 38727.96 35661.86 50374.29 56871 82161.66 Dihydrouracil 54016.59 84095.23 466260.75 562983.81 502820.12 395562.66 325327.91 546314.81 330323.91 280938.91 473931.75 305157.41 581839.81 240046.92 71340.43 73931.74 102121.95 114689.09 46776.28 65958.25 52806.04 41640.82 99792.23 0 85908.05 20547.92 109789.35 109763.88 31776.13 47601.41 63467.79 51854.03 25260.2 102398.27 93594.62 61443.57 132776.48 52737.2 dihydroxycholesterol 1339.45 0 33104934 29766618 29724246 20938342 26419648 22699186 25268646 28125810 33211290 25788728 34291668 34638240 29107850 29494934 28607122 56195076 30260128 34120928 7621994.5 23966376 16077928 5141061.5 16381569 26281682 27603346 29478638 22808824 34001820 20465806 29706590 11998124 16596728 10438599 14032692 8640778 9872077 Dimethylformamide 3075.75 1599.29 35967.58 19501.7 30484.96 22787.12 15675.26 22641.69 15806.97 25410.14 8609.88 24998.27 35700.43 10878.76 8741.92 15144.69 13627.18 16354.4 14859.99 15457.44 16916.42 20440.51 20796.29 4787.5 16289.23 39583.53 27272.07 18332.87 31736.48 22958.07 12314.26 16519.91 14519.63 23761.12 22195.5 42800.84 25357.67 38706.28 Dimethylmalonic acid 7676.03 15037.11 1130433.88 1112047 888409.44 863997.31 437102.5 846373.19 552652.19 717200.06 813944.75 659444.94 1389822 630051.31 38212.58 1035868 721321.31 779058.31 1179659.38 1277424.88 459520 635779.56 575395.06 450695.34 591324.56 994933.56 899479.19 858156.19 871608.31 1063556.88 717874.19 1048524.69 520122.09 539877.44 759030.31 673153.94 494796.34 760886 DL-4-Hydroxy-3-methoxymandelic acid 21106.14 94679.22 3990923.25 5589036.5 4187344 6147304.5 4045678.75 6267546.5 4197810 2801466 4245452.5 4018248.75 5443249.5 3233478.25 396995.38 751430.69 586898.19 652391.81 882802.5 562664.69 704456.19 615520.44 1209431.12 829962.06 1246236.88 726668.5 1758361.62 1548131.5 975289.5 1011354.06 1962454.62 2532178.25 1056573 1229511.12 2316033.25 1364830.88 1244276.12 1587099.12 Docosyl 4-hydroxybenzoate isomer 0 5741.51 23680742 24112720 20967982 14210343 18444200 16476621 21553590 20889394 17496816 16026672 21336326 20225408 42067892 57391252 60957056 87674080 88194416 93801928 21953722 38875244 41231692 12825413 31320102 43512212 38055628 37884956 33413370 31199054 33297230 46357120 57361280 30808402 46999044 41147132 22287918 31509096 Dopamine 9467.85 4780.23 229296.56 255519.42 143465.12 138129.55 146116.61 174997.83 146143.44 180660.77 194879.89 133523.78 242113.2 145159.09 41855.08 457240.22 255465.06 164545.72 137155.09 543985.06 161728.59 303515.5 52100.69 29536.89 37240.72 234536.48 50528.39 182952.7 63372.8 194449.23 51724.02 71812.46 55621.47 110634.79 169579.58 224363.5 106517.55 157960.05 D-Phenyllactic acid 96095.85 1390282.38 77750368 61051440 96665384 81744696 106193984 38129156 31481394 54110972 25084312 119585816 205385328 72074280 2660228.25 1936951.38 2118754.25 2232219 1458359.12 1079126.62 7402769.5 4002375 7689035.5 7175903.5 4719730 3679043.75 4229301 6367597.5 7470901.5 6555970.5 7546109.5 15716789 5599080 14598581 9156276 8039095.5 13574759 22328992 D-phospho-L-serine 0 0 23240.76 97180.51 40429.08 22176.98 32760.26 85519.88 61999.23 56911.32 120614.51 70689.65 84503.9 26486.01 49720.31 81384.24 57782.29 53966.33 83106.98 100253.7 22486.94 70809.95 19627.72 17569.28 40273.3 76444.6 91487.98 69426.12 65353.09 60028.94 44863.3 64002.88 60952.04 74972.71 79077.19 92848.16 74937.47 101955.84 Ecgonine 14679.95 18659.05 258128.58 61640.5 207942.55 221271.45 136860.2 248605.92 157422.53 227325.02 150010 218081.92 172406.5 150046.95 496706.5 597439.44 544299.5 519363.09 375491.62 458353 320662.41 427445.62 227060.12 179468.11 448810.22 266698 302193.66 581395.19 283710.16 178885.88 260733.44 256467.45 263188.06 418684.59 306368.84 647609 462927.78 633949.12 Enilconazole 0 0 203608.81 288826.28 346427.59 315422.28 108267.27 231569.8 197547.52 135924.83 113798.91 180914.8 308124.88 164791.42 8558.44 98209.04 102562.79 35613.9 69442.9 31928.74 76378.94 82304.88 129994.97 111584.19 159786.67 121975.1 29697.01 62098.86 49397.29 46276.39 76604.95 136423.73 510305.34 333864.66 426949.88 556435.69 314201.5 459208.28 epsilon-(gamma-Glutamyl)-lysine 2008.45 641.29 53604.86 90293.41 30077.25 46784.81 35141.18 57753.9 28773.57 40288.32 87209.22 43936.74 70362.37 29213.13 6747.14 72152.74 18482.46 19534.11 19653.38 63285.43 11214.27 15095.32 11471.76 14529.18 6513.55 40248.96 25197.9 19564.6 12890.17 31259.43 19134.34 26597.75 20998.28 20400.21 20885.16 36237.39 24822.34 18889.78 Esculentic acid isomer 0 732.64 35236464 35642296 30923112 15383672 11730924 21550154 16313797 27331704 13303324 14163755 12328155 19104766 0 41626.18 155445.33 84615.41 19006.33 25021.84 8082.91 16801.55 53616.08 0 14550.37 11420.79 54683.14 100355.75 0 14530.45 13969.2 0 5205.14 36296.48 7374.45 8514.73 17226.05 13687.02 Ethyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate isomer 17723.32 40660 3313635 3006278.25 4598853 9215507 2205814.75 1659189.62 1360487.88 1304457.12 3012776.25 2834064 2450739.25 9672413 35647.65 62917.36 26051.28 23332.38 46173.42 14452.26 16513.13 17660.23 63827.25 25893.96 21141.8 21414.74 15462.84 8812.43 31653.65 28781.36 7402.77 13974.2 17955.55 12870 15623.57 17535.53 33277.45 90421.49 Ethyl glucuronide 7980.77 4142.94 344422.72 802032.31 257168.33 241448.48 111090.09 654678.56 268090.41 251754.12 408673.16 227744.73 867921.19 144972.45 319503.09 1280101 1268505.62 755412.94 1857108.38 1134604.5 172988.67 194093.8 168372.89 131237.77 269945.62 396132.88 251191.33 199254.95 131312.61 240733.06 208483.95 329896.22 154790.05 142296.73 231551.38 133082.83 68783.11 167995.02 Ethylmethylmaleimide isomer 7575.63 6265.54 1991228.12 1326912.62 1101557.5 1584217.38 1207125.88 1363026.62 928029.69 1243085.62 1366547.38 1241418.88 1224146.12 1268030 1945261.62 2599556.25 2020406.62 2217888.75 1432348 2196433.25 1432952 904563.25 1032931.69 557887.12 1314413.88 1352652.62 963205.69 1261077.25 1474149.38 829557.5 1192741 1143014.12 910184 714254.69 882101.69 1151547.5 1215090.88 1278559.25 Etiprednol isomer 71611.56 4341.2 467824.09 714920.31 689749.75 484919.38 345088.09 365320.34 516274.28 549383.81 190936.12 385228.97 571313.88 292621.66 426999.91 221810.08 183160.92 448833.41 1244164.5 789676.31 101790.21 111466.25 65154.14 69520.94 51100.64 226873.73 174508.39 49794.89 70455.97 30806.88 28692.75 148170.55 55050.08 72117.41 53326.07 126901.7 46830.25 59285.81 Fasciculol C isomer 0 0 3419.13 4479.72 10161.93 3207.84 2781.27 3908.67 6522.77 7155.59 13335.59 7758.41 52204.27 8093.33 233577.5 385818.16 208786.42 518977.72 263143.72 240335.19 237689.08 380261.75 365013.66 79356.16 318350.34 143172.48 228895.8 489414.41 307922.47 240364.42 125900.13 276863.72 141569.78 183491.92 291136.16 433756.16 208674.2 275799.84 FMN 0 0 5823.07 61811.97 16564.43 6385.87 6640.59 80938.28 14029.64 14387.3 99295.06 15260.29 57840.61 1035.68 796.66 10969.63 3589.86 3577.86 19549.95 9035.8 872.02 1281.97 1120.21 519.28 464.39 27308.38 17328.5 4402.47 8983.5 11246.21 4231.7 14250.1 8315.95 13881.79 30987.05 51140.99 13952.41 32442.41 Fructoselysine 0 0 279888.12 383393.84 195272.14 265469.97 132694.86 310772.69 160862.09 225214.81 371371.75 192356.7 574684.19 156375.17 8132.52 52478.88 26588.09 23438.64 27679.02 54626.93 19844.11 16096.29 26229.36 16694.2 14749.82 40533.79 23130.14 19627.78 14314.43 22795.72 24509.65 18752.62 16842.15 14474.89 21315.44 19285.55 10729.19 12858.36 Fructosyl-glycine 0 364.34 102192.38 143429.72 123976.44 92387.38 40106.96 120429.15 77042.74 415537.09 504675.75 122595.41 121988.37 57223.22 25276.97 168770.83 103493.35 79636.82 165988.83 176501.31 50970.52 60849.77 82083.78 39993.43 69435.15 256982.95 101775.77 139652.98 88777.29 112357.97 55078.25 154603.25 45271.43 22640.14 66254.78 105103.15 63131.81 122536.56 fumarate 8047.35 13173.76 650287.31 544150.19 547998.31 526382.81 426363 446154 306984.75 518731.5 164119.69 749369.94 674272.88 316129.25 44718.64 106308.88 47836.66 92582.48 44780.94 61347.35 70998.62 116435.97 67732.9 46548.39 48916.88 293624.16 186111.75 145890.14 265807.28 162937.55 84645.37 228788.05 292875.06 2035704.5 818684 2957019.25 442301 1374405.5 Fumarylacetoacetate 9317.43 8670.23 1011415.56 1004587.25 562817.75 761581.5 443018.25 812063.44 512175.66 623729.06 970008.69 578358.31 1148527.5 460744.75 5621.9 123157.56 46623.91 52159.03 78064.93 94241.57 46110.54 82329.87 52805.86 60496.7 55045.16 135274.2 127762.76 108821.12 118775.48 91708.32 83623.9 102748.77 80576.23 53482.53 87919.76 125375.5 70910.77 110927.6 Galacturonic acid 1234.44 1105.94 240151.31 231317.67 157724.39 218857.95 128553.84 168514.69 138391.11 1435650.38 184074.45 343039.75 680411.19 188498.89 36165.19 140285.88 102532.87 78896.24 76822.2 126479.3 320593.97 129425.02 122112.91 210559.44 80926.07 385458.22 131189.08 142309.89 152903.78 160489.92 78809.21 118050.94 94843.4 122346.1 115256.66 173227.69 114809.99 190738.67 gamma-D-Glutamylglycine 0 260.27 12353.72 25394 11666.66 12863.32 11077.65 8798.2 4508.3 5105.88 17303.15 6056.96 1940.64 2876.06 39965.28 189111.3 28918.96 51789.42 107698.2 110917.9 76067.05 186693.42 57578.36 123650.6 351951.91 432578.12 255540.08 179674.98 50038.37 113117.45 65470.31 59356.1 25614.19 59885.57 63667.53 107803.71 43497.91 77132.52 Gamma-Glu-Leu 1343.68 348.51 232146.36 164990.3 120179.13 174940.19 124129.02 188703.12 94991.8 118876.31 150363.89 133910.91 228573.67 111304.41 17853.47 234037.17 85987.28 55025.86 56312.56 139998 19678.01 34880.82 36177.79 64731.11 31062.54 63567.33 36840.51 38657.43 33063.92 22422.1 30254.49 53240.97 31673.9 30410.62 46062.09 78468.31 32639.76 50465.74 gamma-Glutamyltyrosine 424.06 0 87960.01 92911.41 120557.84 141383.58 57140.71 97632.56 77167.22 94790.93 79476.07 87589.4 84725.38 71418.7 4509.22 10577.57 11699.41 11467.6 12707.14 19895.25 1781.44 1334.43 3261.24 4744.37 5025.58 6574.01 13563.18 13739.25 8583.96 3148.35 3465.15 9785.74 3937.25 6226.16 8859.95 5502.16 2048.66 804.37 Ganoderic acid isomer 1727.81 0 27459278 16077581 21710278 10210680 8900837 9030387 24745430 20131694 13175696 10751243 10938709 15157520 29649.64 0 0 7112.13 28351.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3512.87 0 Gelcohol 322662.16 26653.18 654306.94 844452.19 611166.25 569537.94 364583.28 547368.81 519021.75 778117 448013 558012.81 864732.5 227801.81 209025.61 756458.69 869935.81 447379.34 1178569.25 955832.81 344891.69 691013.5 338084.72 200189.7 475933.84 572224.31 561321.19 612161.56 674752.06 371584.91 251252.77 443804.88 237105.62 237187.64 254703.75 423182.91 307132.41 356144.38 Gibberellin A14 isomer 2346.13 6960.16 4864960.5 5789516 5747544 4785266.5 3429912 5951167.5 4704685.5 5536283.5 4045480.75 5998893.5 4598486.5 3695648 207805.75 208158.62 64200.1 221010.83 329954.38 217462.08 157058.17 186040.83 222898 66079.84 132666 159514.75 101560.94 164068 265776.06 155111.19 82576.05 134825.92 42243.04 17144.83 20287.19 47128.94 45245.56 37901.07 Ginsenoside Rh3 isomer 0 0 123987.8 212227.88 329048.66 178315.05 131193.33 146931.23 166126.41 243549.38 200308.62 59931.16 163764.77 216500.42 55169.32 182084.56 1388981.38 584193.19 7144704 2149484.25 172754.33 1329454.5 857841.94 1004592.94 942908.31 819964.06 917446.5 1638029.62 1106134.88 832333.69 213602.23 1478816.88 228689.5 420887.38 284785.09 161086.39 186575.52 627367.19 glucono-lactone 4892.72 4534.26 4285615.5 4856148.5 4189245.75 3681040.25 2269614.25 3895043.25 2118475.25 3152688 3878802 2519403 4413794.5 2217447.5 2207966 4285644.5 3533551 3115425 4288938.5 4474119.5 2077616 2088020.5 2427417 1973405 2527898.75 4003793.75 2554241.25 2604705.75 1716121.38 2729867 2657347.25 4078266.75 1809405 1435101.12 2688424.75 2589703.75 1447744.12 2138981 glucosamine 2329.85 514.31 629428.5 675991.44 556627.06 616016.06 338422.72 591524.31 379227.41 531305.56 621440.5 425946 646911.69 336277.34 6923.08 21463.44 29839.19 22118.41 46494.78 27836.6 9522.89 9375.16 13116.16 9126.73 17857.9 22635.79 25388.8 19820.12 13528.72 12424.7 27493.87 49069.58 18851.05 34990.71 51137.32 37334.72 14413.03 22648.56 Glucose 2602.74 1992.96 11293356 13456312 10414893 13148352 3734758 26999482 3588845.25 5197078.5 9211596 4320288.5 13673259 5534466.5 16048008 175381264 85706920 80064480 72606648 151914512 39311948 36037332 48117440 22288006 31286998 108113224 66333644 50572476 43600260 44797296 23261856 52397136 57390836 58937908 70680424 135044896 59208524 110557728 glucose-6-phosphate 68288.65 8233.83 55489.53 71826.23 82911.68 159497.02 45992.11 244729.67 67570.16 24103.23 266734 192110.36 250890.45 29750.48 7154.44 12505.54 15046.59 12391.54 15841.07 5467.7 34201.45 12663.58 11199.53 12044.48 5979.24 25115.92 19426.55 28734.77 32854.39 11416.15 16400.37 28472.52 20607.8 148138.33 344161.91 372835.09 189859.05 693366.5 Glucosyl (2E-6E-10x)-10-11-dihydroxy-2-6-farnesadienoate 3308.93 3269.39 144603.52 194645.44 103166.91 59365.22 88116.94 115308.84 65830.58 219031.14 315501.59 130101.19 157673.48 66449.66 59136.25 185533.45 88139.57 255652.88 124550.57 152719.97 83962.8 123512.34 67050.7 26792.21 168007.36 137302.22 93415.21 119146.54 65336.67 55106.76 57836.41 457687.5 60678 41298.32 81384.23 84493.12 87302.68 201868.42 Glu-Gly isomer 442.68 599.21 256475.95 188028.2 168780.55 311460.47 103545.01 212422.92 102933.25 186383.61 164498.12 112713.82 195582.81 115872.48 525837.75 578974.31 306955.19 494482.22 988036 729474 112719.62 226699.17 152018.92 283009.78 422912.34 593879.5 328199.47 337481.12 106834.87 210360.3 208342.42 265199.25 77167.55 121602.46 217836.86 145509.64 91425.35 127617.8 Glu-Phe 0 0 223064.88 178918.17 157836.16 211565.98 92253.16 173482.92 125026.95 196820.38 168462.45 142616.5 164538.95 125412.29 9363.05 27053.41 22655.62 17049.26 42162.02 34656.79 12133.17 8901.94 17284.49 6386.24 3710.98 19397.65 24083.88 15763.46 9684.85 17909.1 10970.9 24491.7 14105.28 13494.25 18950.47 20840.93 11453.91 18013.87 Glutaconic acid 5579.23 5672.82 454778.12 1059648.12 244300.45 230641.77 159952.62 456263.53 251172.36 1002533.19 883219.31 559238.81 1289133.5 155454.88 22827.32 73488.59 45622.56 39797.69 88026.31 105070.19 19138.36 61712.42 32009.69 52245.67 39689.92 388291.34 61136.28 62041.86 64414.69 60315 42051.23 70560.73 51413.19 92776.41 105600.93 156293.48 99034.97 274691.78 glutamate 51236.74 8203.93 28162686 178759168 32468104 22948954 22674808 144869968 49771788 52854740 264930128 49723184 158055488 16770685 16664408 51945348 28751688 26189134 81942296 87645536 4952367.5 32545016 6209259.5 4564480 12433632 55784276 58445808 43425164 34882496 28027934 18225328 37877152 26549050 38400768 50355988 92661848 49769820 90637656 glutamine 52221.04 3804.91 457543.97 1106994.62 620859.38 387088.47 110958.07 703990.69 383450.78 676349 2476083.75 414633 655500.19 142962.77 90116.25 69655.56 111819.02 126766.38 89879.6 64600.27 177458.05 199548.39 241940.67 287375.38 275606.88 382139 246654.86 318740.53 151288.06 110977.07 209230.06 480015.62 275537.06 401217.25 247928.19 380685.97 517110.28 756822 Glutamylaspartic acid 0 0 119300.91 156266.8 83352.35 102346.25 54511.97 141307.11 66242.59 86060.72 163624.8 75714.12 136198.67 43582.58 3599.68 6603.25 3921.26 4118.36 6977.74 8082.05 3967.84 5624.26 2334.34 1975.21 1726.1 13175.81 7218.04 3594.35 2874.77 3856.87 3811.43 5619.55 3824.81 5631.38 4142.83 7865.54 3496.01 8090.63 Glutaurine 0 0 1099845.5 9919191 761267.25 405355.88 296622.03 1747978.62 630740.75 1878394.12 6261399.5 711339.25 5276275.5 190576.69 87402.71 881827.06 261684.69 272341.62 1117891.62 1025935.69 68372.76 127548.44 49384.89 262301.12 37083.76 754287 170185.39 188159.77 218314.19 318522.34 135907.61 255398.2 258388.89 414012.91 640891.44 1107390.5 886268.31 1938477.62 Glu-Val 1705.52 358.61 297238.34 263850.91 187582.12 294041.66 170534.5 275927.72 141912.56 259035.62 355127.5 207109.56 289709.97 135117.92 14490.09 104095.91 39811.61 4492.27 48700.94 70320.76 18726.73 33199.11 30515.71 33675.71 20167.46 90567.9 41320.62 41871.73 28492.78 33185.43 28170.35 61407.08 28388.41 60019.52 57352.36 97680.74 51403.88 78511.5 glycerate 105930.6 51174.23 8269876 19869794 12609755 5391587.5 9929859 7457583.5 4354419.5 13294148 6900744 12146209 5739506.5 4327265.5 561585.5 2300197.25 910542.56 1229809.38 1101636.75 1819210.38 1447211.88 2813964.25 1048445.44 1511998.5 928000.81 23509770 2042794.38 2723187 3118847.75 3607280.75 1668714.12 3171492 1874559.38 7575052.5 4583796.5 9277423 4398804 10009493 Glycerol 3-phosphate 40792.74 5145.35 31752.1 16021.63 24818.98 81227.37 21264.91 23467.86 21718.87 41906.5 44356.48 57363.24 39372.29 22423.33 15107.17 13520.6 27836.13 21627.31 18781.56 7830.03 25441.05 8553.18 13679.67 9458.78 9729.9 14707.3 17299.7 32592.46 19519.6 26167.43 49160.86 59243.43 88722.65 72918.46 84634.5 141598.55 99572.3 167008.14 Glycerophosphoglycerol 2279.16 533.06 2184250.75 391636.59 838461 1747714.62 447483.22 563347.06 1574306.88 837698.44 430661.84 718576.31 1077762.88 1233155.88 192236.88 345402.03 1037713.56 241246.61 642657.75 380115.88 264228.34 83344.07 111319.15 352050.66 75248.34 97948.85 191747.81 282111.34 246790.58 257317.2 377744.34 489596.28 253209.33 262269.66 1042000.5 486058 609677.19 971975.31 Glycerylphosphorylethanolamine 3328.6 664.98 407929.09 120103.19 246493.11 1033164.44 339092.16 181609.8 225081.94 359545.34 108097.1 205675.17 152646.48 359341.09 14132.03 29219.33 69938.6 24345.17 46294.03 25718.73 76953.15 44032.23 96714.63 89457.91 26862.52 56146.71 34307.72 53082.39 40880.25 45291.04 67882.69 120089.53 435853.41 395413 437747.5 238631.3 421811.34 389425.78 glycine 14945.13 3947.36 422269.84 1597756 498282.91 415308.16 246004.95 1003052.31 452542.78 671644.25 2717562.75 406230.16 1343516.25 265518.41 135585.89 566950 470201.34 272546.84 830903.81 781479.75 127441.66 224399.58 105823.93 88628.6 114404.26 485368.66 329221.91 354354 358076.38 473162.88 220862.44 493162.88 221061.92 393378.34 758719.06 846902.19 941596.81 1568654.12 glycocholic acid 0 471.64 262201.38 181579.64 436520.88 366992.25 181457.86 140245.02 0 430488.16 286841.59 131940.31 268103.47 476632.34 105151.91 249105.08 492983.47 281865.38 737676.31 832389.19 58233.84 291846.25 529954.56 4515069.5 86236.23 432101.53 148006.64 499886.25 184180.58 720196.31 203775.77 972011.25 198298.48 291327.72 148203.44 178895.14 788608.31 786344.5 Glycolic acid 30765.12 117790.53 3512717.25 5905189.5 2785736.75 1706475.12 2039842.12 2482352.25 1328574.5 4681507 2278960.75 2527704.25 2632297.75 1444447 19469.66 1766688.62 863837.56 804411.81 891908.75 1635940.5 895810.75 2052381 719609.5 834056.44 927059.75 3066560.25 1089997.25 1446692 2316228.75 1172486 785892.56 918251.06 629974.44 752883.19 992862 1216257.88 948324.81 1535962.38 Gly-His 0 0 27824.59 80383.88 33294.86 25894.35 28173.22 80128.41 38824.8 46745.32 124300.49 47284.11 87444.76 20215.22 7688.41 20876.81 15102.54 13492.37 88784.95 36646.12 5437.68 9458.62 7535.16 7068.71 8471.81 28628.78 22230.03 24332.49 10870.1 13510.47 10951.29 102437.21 28637.49 0 48733.86 53916.98 18585.49 8349.29 Glyoxylic acid 13150.19 11674.53 245909.75 203024.38 222925.95 215352.7 161067.44 244745.98 173915.14 172655.17 246144.42 176938.42 226029.06 151682.89 93152.15 245011.3 127803.56 149946.61 152119.22 223720.95 129576.82 137402.06 126048.13 141686.7 124702.35 284028.38 157094.56 188182.08 178000.89 170023.11 123941.23 175315.73 138673.7 152547.31 219872.25 207006.7 193533.14 262912.31 Gly-Phe 8489.39 4532.23 127076.23 217717.8 154099.95 166200.58 121487.34 161578.42 120118.03 190607.44 140423.67 114091.4 185892.94 130966.47 29276.37 110870.16 70840.53 83023.77 128338.34 73842.4 20283.88 36107.06 21949.02 22730.63 51821.69 101992.91 74099.09 53502.53 31197.18 83093.82 14238.79 56238.83 34593.83 23805.02 28317.63 32954.27 21492.14 38987.96 Guaiacol 71174.76 456229 4547721.5 8951476 4784930 2304557.25 3164783.25 4465447 2457556 2454664.25 3351139.25 1809391.5 6017387.5 2095913.62 936284.31 11470677 1244752.5 4312372.5 670514.88 4393617 2058820 2689406 1648409.38 1477735.5 1010357 4961670 2314952 5344324.5 10587979 3111396.75 1205180.12 1229061 650914.81 592825.88 986178.69 1505220.38 1644804.38 1812437.62 guanine 0 0 4685349 3776468.75 4489682 6038448 2245734 3780665.25 4233766 7021081.5 1409183.12 3260785.25 2691765.75 5507609 7236.94 29078.27 37184.61 27617.38 89846.75 82912.14 5857.58 13614.71 12869.07 4047.22 7387.81 29772.16 299690.09 19339.63 12500.05 18107.74 13928.71 46058.42 38791.2 21917.26 108478.73 128007.85 26025.23 47948.33 Guanosine 0 322.65 319310.88 1469818.62 858771.69 166544.34 355533.22 605810.25 332051.53 1151951.12 1451323.38 517091.59 710049 191812.67 122964.74 677114.94 325650.5 458907.72 856170.69 744852 107268.9 334337.75 118258.44 39647.24 109278.47 813526.31 453865.72 440492.62 347328.78 398035.5 175556.48 411732.91 200973.33 304023.72 556748.56 701809.06 372574.91 600301.19 Gynocardin isomer 427.39 0 208499.61 225890.06 165024 258124.86 113264.21 215087.75 155674.67 221023.39 177966.5 156106.77 194650.45 161069 16130.11 85650.49 34324.23 28301.54 62958.76 37508.96 19990.58 23242.08 24987.41 13755.89 16300.77 18262.18 24845.23 22743.52 20615.4 24255.74 28045.12 18347.46 20285.29 14588.92 24567.33 30860.45 14249.43 26834.99 Hecogenin acetate isomer 2 0 0 5164456.5 6976985.5 5231970 4201422.5 5766709.5 7332262.5 5413956 6010160.5 4327059 5148338 7079472 1945910.38 174454.72 419760.91 201848.38 353691.5 646443.19 158037.2 156359.64 320176.31 251457.2 386849.09 181369.62 398392.38 153965.27 311536.56 249183.88 316034 215368.95 312436.75 174432.69 215781.33 87820.34 162335.05 186353.38 186511.7 Hematoporphyrin 808.6 0 420515 0 67566.2 705632.06 119193.16 218977.36 306066.25 640543.06 175297.42 485878.97 588701.31 357166.38 122842.44 0 203224.98 199762.5 1196427.88 867199.44 36982.57 85052.87 160720.31 55736.95 70922.65 209817.67 226357.7 247104.05 213237.17 73291.35 73369.45 126307.35 228224.3 239781.45 20365.41 327806.78 211523 285465.78 hexadecadienoyl carnitine C16:2 isomer 1 0 0 607680.31 1236173.38 835426 463380.66 767735.31 728007.69 1604254.38 1050004.5 1758899.12 594578.69 577569.06 1715081.38 1824146.62 2529207.25 2276425.25 2794810.75 5083806.5 4784085 783784.31 1829059.12 1326037.62 1217613 1946378.88 1711955 2244153.25 1588553.38 1451620.12 2385332.25 1087413 3979595.25 1997697.38 1484784 693264.56 1381520.38 1041449.25 697819.06 Hexanoyl Glycine 23826.2 43280 394779.66 333378.5 467608.91 435177.41 337064.66 446678 240045.2 10954437 445185.66 1987184.12 626368.94 281037.16 190838.86 310022.56 435790.84 265003.72 349470.91 240775.56 3000732.75 122224.1 351851.09 379999.72 522845.72 1046396.19 305839.53 616855.81 158624.72 161216.52 352209.84 629260.44 489995.78 487604.53 1544717.5 281408.41 565481.25 1669507.62 Hexosal isomer 2072.91 2035.52 360005.16 660973.19 327335.53 280115.88 153491.45 481165.53 404611.25 433457.09 814114.5 408036.59 566274.69 129520.19 92098.18 341000.88 215268.92 228539.56 357590.41 365030.78 106091.76 274736.47 154733.39 113043.29 139070.33 1369355.62 565277.31 382503.28 352131.62 564742.62 275448.03 552761.06 545193.19 688522.25 1106333.5 695235.44 325449.97 606905.69 Homobaldrinal isomer 23337.15 43519.38 1278916.12 1345253.62 2185865.25 1356431.62 1088384.75 1759021 895809.69 666843.25 1515417 1279656.62 1859652.62 1476146.5 2137561.75 1014458 486940.16 1457031.38 461017.66 868454.31 429240.53 1326395 1369213.5 993184.56 644330.19 638298.69 1719055.12 1269462.88 486771.25 335669.81 393379.66 784357.44 232020.55 489216.09 652000.69 1742655.62 408538 770385 homocysteic acid 5255.01 4611.67 1086283.12 738099.19 652580.94 620728.75 294746.41 309683.97 210504.08 768181.5 351986.5 352364.59 600872.75 484519.25 118374.91 348925.72 198775.83 207570.88 349785.97 351761.03 114334.48 143524.47 168016.55 101869 137756.14 426597 177432.64 215528.94 132668.78 269537.88 142434.83 264768.66 157673.64 121048.06 298562.28 362153.34 141418.47 242928.95 Homogentisic acid 175311.17 220769.64 5353723.5 10646691 5745409.5 3420104 4610263.5 5752340 3828542 3154296 4217082.5 2729323.75 8319814 2377152.25 900450.44 11121177 1353312.38 4201946.5 956122.81 4806613.5 2149595.25 3049627.25 1678895.62 1528953.88 1427922 5140253.5 2459342 5226984.5 10734229 2980671 1612688.12 1575870 858604.44 1073312.62 1472841 1572230 1826189.38 1978606.38 Hydrogen iodide 1627364.38 233886.08 1112027.5 1091644.12 456474.03 580600.81 206078.88 326296.62 638125.69 1717587.38 2215798.5 3068358.25 1183907.88 803202.44 1575416.12 2776922.75 1403797.88 1692988 2875107.25 6162377.5 5403898 3952766 13961659 6915479.5 2601448 8985784 2159097.25 1882141.38 8183946.5 596445.19 4074123.25 5741344.5 871594.5 1612069.38 969943.31 1673213.62 2265849 8230673.5 Hydroquinone 29719.75 128293.81 6155052 7326858.5 6353075.5 5461574 2676445 4625208.5 3122705.25 4014702.75 5564474.5 2951511.25 5865250.5 3704096.25 230065.8 762141.5 253741.92 406602.25 484058.84 506703.78 247339.92 322333 267651.72 229252.25 331276.56 524948.25 456899.66 530974.19 459186.75 325490.53 401501.47 435801.25 321667.66 259260.95 612444.81 422726.47 398724 355877.03 Hydroxy Hippuric Acid 13895.07 6796.78 534169.94 617608.19 442860.53 487496.34 281893.44 440049 339948.59 432851.16 559465.56 536565.44 691912.19 293490.22 41013.02 46679.82 42428.33 43026.62 74381.59 34612.63 70519.87 52268.62 41370.3 101507 28877.83 71722.8 56421.79 36378.27 69580.58 57331.32 50430.97 68031.25 24500.78 18930.04 39891.12 69429.35 36979.64 46912.69 Hydroxybutyrylcarnitine 0 574.2 41796.36 72266.52 39101.37 64256.18 36211.72 79154.25 26449.58 26485.38 93453.66 39590.97 14210.66 11448.16 785.88 1580.26 1298.09 3181.97 3256.72 2964.92 1538.36 1206.82 1889.9 1272.64 441.4 4336.15 2313.21 4301.47 1249.6 1209.15 2914.32 5516.15 4220.52 3048.08 3868.79 1357.53 877.18 2404.99 Hydroxyhexanoycarnitine 1541.49 510.23 143735.88 152038.41 129176.96 141002.92 49241.89 112614.62 77909.94 100669.52 120601.06 79982.38 140237.98 63185.86 6105.18 14569.71 14992.95 10326.73 43748.14 21640.53 1589.08 2909.38 3237.73 1915.81 3588.41 5282.25 5626.62 6223.32 4474.6 3295.97 3382.81 9691.61 2378 3234.22 8320.07 5131.81 1647.55 4668.38 Hydroxy-methoxycinnamic acid 29344.12 180423.38 1837080 1666036.5 1522912.38 1901078.88 1982551.5 1581211.62 2346285 1659472.38 1266248.38 2113594.75 1951421.38 1616971.38 384118.88 408259.78 397771 450226.66 594162.25 485270.84 627257 493139.84 895077.06 637800.56 824781.06 890157.5 1444679.38 1199246.38 911467 856846.69 1105663.12 1587168.12 379479 540194.56 726577.5 572602.06 526603.44 593977.75 Hydroxymethylphosphonate 5557.39 1485.1 11069.16 41225.95 40450.29 18652.21 56719.11 77835.23 30299.49 22906.2 66236.81 62986.68 102576.73 17399.38 19806.81 55779.39 16990.7 54972.81 21781.74 24265.3 30421.04 61816.63 45454.54 8792.22 34576.35 301527.53 93747.04 77433.15 60061.27 81053.29 48403.55 72332.79 20371.82 95216.4 107643.24 162382.41 61849.58 107157.81 Hydroxyphenyllactic acid 76237.59 226427.94 8082846.5 5650644 7784252 9579103 5441750.5 8440184 4938658 5069329.5 4828012 6599784.5 8694216 6126557.5 646173.69 1285353.38 827830.75 1026362 1333854 756795.19 1713898.5 817796.69 2439941.25 6456356 2489542.75 1528632.62 2307191 2264692 1170761.12 1195619.5 2280886.25 2607455.5 1197729.62 1176227.62 1184682.88 1257018.5 1095999.5 1518836 hydroxyphenylpyruvate 71967.18 222345.17 1594734 2067875 2150969.25 1934322 1243643.38 1694234.88 1176758.12 6407443.5 2022177.88 1872251.38 1738124.5 1374487.38 254490.23 598134.25 565947.81 523206.59 657617.19 692368.12 1910028.5 429295.22 623188.75 585572.88 559543.25 1231271.62 910744 797724.81 574209.19 478353.16 867438.19 902741.69 518843.09 598808.88 520991.16 735540.81 651020.44 830529.75 Hydroxyprolyl-Valine 2070.7 1135.3 129870.96 96844.23 94163.81 139761.69 88531.66 58305.35 35530.78 130122.91 61454.04 42106.79 41726.06 35212.49 11803.04 19483.34 24383.55 13109.82 39501.65 30595.27 10061.39 13446.05 14245.04 21207.76 12839.01 23566.07 15402.98 21872.91 15546.02 19490.17 15022.57 15437.43 22673.65 18204.8 14274.18 22309.63 10097.21 14809.22 hydroxyvalerylglycine 901.7 999.77 595506.56 367277.88 373997.09 301745.22 125308.48 171467.95 145485.58 369648.5 339807.22 153245.48 287509.47 196371.06 337325.59 1097630.5 972762.19 631144.31 875257.69 1319743.75 507133.12 634328.88 869263.5 356554.75 985273.44 1192031.62 1346168.38 1303111.5 973667.81 836981.44 607461.94 1192480.88 192248.45 207551.23 415389.09 826603.5 316010.34 777094.56 Idebenone isomer 57212.41 12329.09 620148.69 716666.31 511766.97 366343.84 486456.38 676835.5 642437.31 677478.69 554365.25 501908.12 615927.69 602673.75 238138.3 943488.56 585876.06 516276.16 1172524.25 1042362.06 378207.59 585050.31 400712.28 178081.39 451878.75 356349.75 615876.94 613564.69 588270.25 147351.64 278570.62 299793.28 155710.73 300710 303361.84 442390.41 341686.28 375341.5 Imidazoleacetic acid ribotide isomer 0 0 93688.04 113982.78 76463.12 54928.18 53702.51 54828.54 40571.21 67643.69 112853.54 95913.63 62729.71 79859.4 15307.63 106527.15 16113.27 21421.63 15866.06 32865.74 15673.1 50991.04 31710.38 10187.44 14797.18 49526.85 41004.8 68486.32 34046 44357.7 24847.56 41013.6 53060.8 27661.33 69651.15 56236.23 41435.28 45150.62 Indican isomer 1038.88 410.55 108450.45 122615.43 106165.59 135771.52 57322.98 129420.78 72958.01 149933.02 107761.97 106100.19 116476.81 64137.64 14187.21 67265.99 30830.31 27999.23 48386.36 58880.15 15526.78 7159.3 11742.38 8233.12 17271.68 37595.77 22348.16 16443.28 13062.61 20455.06 13642.7 26006.21 8972.6 10099.97 20284.24 25851.55 16450.74 33118.61 Indole 0 0 1579638.38 1032993 1483773 1100230.62 770801.94 1191338.12 798826.31 1125162.88 3733754.25 840245.44 2056701.5 732760.75 280039.34 1512025.62 1066294.88 1218716.88 1222872.5 838731.56 205832.2 355042.34 330317.31 152335.31 259574.62 761891.69 636073.19 508562.09 321052.81 345797.5 170475.62 548979.94 195440.2 90213.98 308802.03 383324.34 235033.27 374824.91 Indole-3-acetamide isomer 1419.77 943 212589.48 247860.58 288354.94 166042.67 143576.06 199002.69 171109.67 271860.84 263621.97 154927.23 284958.66 142360.95 14068.4 296991.47 200797.05 191051.75 461926.59 261863.67 174580.12 190971.31 186509.2 174837.92 204645.42 226263.2 223239.33 267791.25 197979.73 148984.11 188237.33 301827.72 90375.19 152415.83 157877.28 131530.27 175173.81 233013.45 Indole-3-acetic acid 15809.17 25157.24 1622569 1779373 1901343.38 2876749.25 804561.44 1824822.5 1706975.12 986572.56 1831759.62 1748700 1976346.38 1042400.31 697843.75 2316499.5 1418989 1243809.88 2753608 2223902.5 854753.25 659117.75 1049358.5 1117507.75 1630489 1183112.62 1702888.38 1536616.62 1256171.12 782647.19 792633.19 1428101.5 1045527.81 1221431.62 1884299.38 1840459.62 947400.81 1266336.5 Indole-3-carboxylic acid 21321.61 10521.6 35059604 213171088 57669408 46775052 37333268 118199904 57323508 67029332 102317888 55932300 100830400 92197768 3734215.25 23280890 11279639 12349189 20241584 16682928 4239911.5 5167246 6994946.5 3355358.25 6121370 8398892 10555877 8629816 5183116.5 7174157.5 5808025.5 7903650 3707799 5388014.5 7374617.5 8081860.5 4333790.5 7427086 Indole-3-propionic acid 10294.8 23908.56 1387547.12 2463067 1249736.75 935259.19 635833.75 1133932.62 948235.56 526183.94 1636723.38 764470.25 2426522 565864.81 901975.06 1616164.5 1033520.69 1032910.5 1068497 817408.44 524869.31 634427.25 446920.62 235719.88 1178636.88 369016.5 799370.19 1402074.38 467761.72 343537.28 557948.44 524379.5 439781.97 1279839.12 1788823.5 409033.09 1027854.94 1561976.62 Indole-3-pyruvic acid 14919.78 14701.61 556669.25 368462.78 405667.59 651060.06 237768.14 446006.09 433651.34 205737.94 384693.59 348086.25 445763.34 353670.78 146913.94 308556.47 227930.2 250657.89 337112.72 310531.59 162566.47 215132.67 224647.14 117142.25 294550.84 292485.72 355348.38 383837.47 353182 202987.45 223028.69 314744.5 198521.3 167067.73 355772.59 194554.08 234435.08 173933.44 Indole-5_6-quinone 246779.8 37801.22 2614436 2162607.25 1543311.38 3271505.75 1478172 2171939 1741625.12 3130341 1720385.5 2892646.75 3135318.75 1594189.62 1018539.06 2930691.75 2932814.75 1602463.38 4013381.25 2251516 758433.19 1625691.38 1073240.75 1205186.5 1594999.12 2990496 1643780.88 2260858.75 1242361.88 1057321 1350493 1874827.12 578879.56 741056.5 896865.94 1086343.38 847629.94 1104157.75 Indoleacetic acid 15124.81 42401.62 408613.22 554686.56 337854.12 453395.59 311879.72 602853.69 392869.72 275815.16 602237.06 391200.59 744360 400987.12 129417.75 183735.31 117706.62 69718.74 184553.58 116035.21 95226.35 65520.84 178689.62 73754.87 161351.69 79548.82 186252.58 135578.66 85188.4 96914.34 190677.73 213993.42 218783.25 83598.9 87651.88 181638.56 91983.5 106154.23 Indolelactic acid 18164.86 34569.47 54823024 47432672 32951558 31102026 15659504 25486922 42612344 48430124 14099791 24333944 120703192 61186884 490436.16 855944.31 906515.31 790298.44 648045.25 493855.75 5918073.5 1276200.38 7838492 12583361 4030321.25 1693235.12 4001581.75 5490227.5 4150822.25 1208518.12 4882304.5 2924050.75 5312810.5 15217393 5833125.5 7698344.5 20059056 18582616 inosine 759.11 500.31 1772661.38 17425338 7118752 490516.97 1144049.75 1688264 2513383.75 9902368 9595668 5888886.5 2187087 210767.81 4301282.5 20550298 5966422.5 9704351 3551189.25 4582499 1928175 4678472.5 1514276.38 622569.06 2036170.62 14851253 5905304.5 5374658 5966598 10985209 3023753.75 6564066 2608629.25 4161260.25 5659802 9426596 4175510.25 5309199.5 Inositol cyclic phosphate isomer 1 0 0 105256.48 156107.52 126920.24 168416.25 103242.21 255083.2 93026.38 146361.77 126853.47 156617.61 337902.5 121076.28 38423.52 52859.48 91653.46 55533.45 56997 102390.79 83514.44 38110.82 36742.18 110413 30933.09 31471.33 47371.07 93908.09 101673.19 96095.71 67831.99 127164.21 74913.54 103359.66 129700.41 69310.82 126938.34 128806.15 Isethionate 93944.69 203166 113230752 285976992 202084608 65909472 183285888 146749424 55210736 69901608 70938744 120492416 108314176 56385120 435165.5 162503440 39477360 79008824 14748309 90453176 36576700 98309928 28768602 59564560 68320872 94586336 67815608 96121784 54459380 68550024 23479072 17461014 4581675.5 39824268 33261670 26565798 23681838 64998656 Isoalantolactone 10892.29 22833.44 0 0 0 0 97469.04 116497.5 0 0 53684.82 0 123272.54 0 234189.33 359335.91 206504.73 249378.92 159587.39 172712.28 250316.36 437682.5 265165.28 197273.56 186972.05 356454.34 215593.08 224116.89 224977.27 175307.14 308498.19 168979.67 69035.57 110988.73 127418.21 121122.12 180695.83 139178.2 isoglutamine 3888.62 1695.81 803896.19 705534.25 247672.95 696197.94 591258.19 687646.44 816365.44 906807.69 1576923.88 849315.19 1142614 713426.81 581968.81 1645664.38 1339996.88 680390.25 886581.5 1077566 142293.2 340720.75 158367.12 207234.98 298300.88 324505.88 683204.06 959797.06 616371 1917141.88 1510409.62 1226356.38 2525010.25 2824342.75 3864400.25 2943732 4104163 5529791.5 Isoliquiritigenin isomer 6186.15 6503.12 23829410 7301989.5 29007450 45631628 9928501 14923877 19141814 24388320 3242024 11084246 5517150.5 9834725 117957.6 327866.84 249795.88 414286.12 271558.41 234413.11 125632 228079.08 261020.05 57666.34 205451.02 233957.83 202234.62 243027.62 145324.73 138028.08 78074.48 113858.38 160205.42 177927.36 119117.09 149627.2 57808.14 110243.38 Isovaleric acid 18543.36 5372.12 129225.25 67790.59 99891.57 111703.94 35565.62 98197.1 59415.56 63907.64 158418.08 63490.19 132534.92 50788.97 35186.87 202666.73 102120.01 87352.52 99403.68 80964.91 81600.33 56638.06 69413.49 38350.48 47290.52 86834.23 52826.04 58267.09 71999.59 100542.51 83406.82 127799.06 48950.66 40360.5 107348.71 83690.23 42590.27 66059.02 Isovalerylglycine 1370.15 2146.79 1177233.38 1905379 744775.25 478487.66 572045.44 789085 288698.78 1284483.12 1249451.75 659442.44 513222 494853.62 69641.28 554507.12 81229.2 125510.31 38889.18 568101.31 89706.35 99484.25 87071.6 72059.38 54904.14 193311.58 128739.59 89108.02 167329.2 141785.52 53706.44 50480.44 62347.17 62980.25 91202.16 125928.56 42411.71 116671.99 Isovalerylglycine isomer 60738.83 48232.54 370645.09 358198.59 426667.66 345870.56 317173.47 374979.88 286367.62 1613205.38 387648.66 550924.19 368357.84 241100.05 82440.54 285621 251071.2 231478.42 131298.39 105498.34 401893.59 61250.47 216515.12 727893.81 208824.67 248917.8 184108.19 497392.66 112342.02 73906.48 236138.52 188704.31 192973 198578 377349.75 143269.06 355691.66 722242 Kynurenic acid 20458.74 17508.31 3289912 2308121.25 3365221 5999843.5 2755790 3479829.25 4080211.75 3905200 2759231.75 5556160 2431807.75 2994979.25 539060.75 5519995.5 1852801.38 832798 574783.69 1679060.88 1644835.62 2503081 2250766.75 9568192 7377956 3135262.75 3673688 4442556.5 1597532.88 1028242.06 1747117.5 937718 411200.16 1269821.88 1360196.12 1102570 1260193.88 1063339.38 lactate 435894.38 493579.97 28586950 8352752.5 26849562 23022426 20757678 5501004.5 9337572 39626688 8703573 34915652 9079467 17288050 4101035.25 4388362 7505278.5 6759272.5 4799024 3647144.25 15044984 8070433.5 7494225.5 8127932.5 5157022 36045348 2882779.75 3011769 5981412 9538251 3090805.25 6780526.5 9682371 8929393 6093391.5 8782566 2545563.25 9898719 Laurate 318190.91 9793542 3750198.25 3828855.75 3202466 3412915.25 5264950 9566845 5018568 3994541 9699822 4559875 11382311 4005236 7408684.5 10118615 5925794.5 6057158.5 13790413 6898895.5 102723968 10878449 11327053 12064347 14651167 16637275 9936765 11489807 9108157 9908466 20501634 10504888 9988815 10739481 12623517 9932157 12896047 12298181 L-Cysteic acid 760.76 0 367734.41 1802907.12 3491.22 226933.56 264005.84 1278211 314146.34 454055.5 1747677.88 349417.09 1067928.38 103552.15 32317.34 144335.55 62545.69 52418.3 188010.5 150334.56 25797.29 46614.78 29071.36 24281.21 32691.46 108521.16 122952.12 124333.16 113628.22 163444.52 119726.06 155887.23 161631.67 185569.94 310183.28 498253.59 230978.02 306717.91 L-Dopa 28132.06 48866.66 4620624.5 3796608.25 3554815.75 4335282.5 2982840 4666615 3593182.75 2031930.62 3910805.25 2877795.75 5176998.5 3442553.75 272406.91 405955 457134.16 315253.62 498513.53 323894.78 199418.61 234736.56 286543.72 165518.42 364566.84 201184.25 467888.5 330427.38 199820.69 257275.36 726797.06 396573.09 348894 286275.72 352549.62 319513.41 198311.42 181921.05 Leu-Ala isomer 616.66 609.94 90836.52 120965.85 107697.98 110949.34 48691.25 91517.38 65182.58 93609.28 112167.38 133900.27 123303.65 47331.91 10594.41 50230.38 36204.1 50646.49 56605.61 48645.66 15779.33 18508.83 16869.32 29975.24 26465.37 76223.27 32596.96 45641.92 34355.82 31336.03 22695.55 29984.7 71872.1 88269.01 110010.56 101364.15 43969.19 73427.78 Leu-Arg 0 0 124247.13 133264.42 28471.44 62986.14 122900.94 51737.14 51608.02 87235.93 61358.44 40360.73 103124.2 166371.95 7170.27 74127.88 28566.42 14859.38 19722.56 74224.66 3598.62 25591.69 21143.42 12379.98 13449.5 60583.36 31453.88 34612.21 24669.31 40360.69 40601.2 51747.69 19775.53 92827.85 28171.34 248626.88 28917.23 93968.25 leucine 2010.39 6545.92 3231897.25 6417708.5 10968938 4512521.5 2612249.75 5663868 2225005.25 5146804 10140557 2367051 16771715 2509811 606260.44 2528896.25 4419125.5 2101193.25 4668410 2793919.25 1359458.88 1162646.38 4111431.25 3335489 1620504.62 3611578.75 3593812.25 3243565.25 1818239.88 3000201.75 1498181 6449894 1562411.12 998114.69 1203947 3880067.25 1065332.88 3086822 Leucinic acid 361699.41 1675547 44242160 15918793 28949578 11252537 10732711 4780526 4863964.5 44014864 90507136 32486886 21909800 23450422 7437396.5 14419283 26068016 20676526 1909818.5 2185759.75 70371408 13499443 19634048 19274950 13273656 21903430 17055146 30993446 42644340 38147536 36779404 42021488 41570908 69910528 51247732 117131864 160236288 398988416 Leu-Gly 1505.68 1368.68 671145.5 1638138.38 559404.12 690848.69 450261.78 1159360.88 534177.94 987949.94 2317409.25 2169811 2260779 608730.31 355650.22 733737.56 760908.75 935289.69 1362108.88 806314.19 259664.77 378943.78 169914.94 116816.1 352509.03 422065.66 1151033.12 1216590.5 1024789.31 919410.5 998885.31 1494577.12 1981112.88 1755924.38 3447633 4087097.25 1880534.12 3119174 Leu-Ser isomer 728.45 346.2 166299.27 181003.73 127399.26 146959.22 83884.93 124378.6 68368.12 124697.91 152444.39 87211.16 172280.42 94538.84 2240.58 118224.23 56590.19 46134.11 75043.62 97462.09 16992.44 34516.84 41692.23 48492.36 30263.97 48877 40900.95 49855.78 32375.7 35482.73 33142.45 65595.76 49948.02 118330.85 77437.21 206736.48 113728.29 176742.3 Leu-Tyr 2469.57 4364.88 103766.66 65739.48 364012.59 213641.45 39923.71 43829.5 83757.77 80980.61 137565.45 58484.33 62813.95 29529.8 31557.84 178131.62 30861.24 167094.81 165223.92 362508.62 39171.69 17293.85 12338.21 17392.87 40356.8 72043.84 21259.17 17168.99 14478.99 18152.96 10186.57 137886.42 32358.7 39960.18 26458.52 169513.17 8250.91 43161.61 Leu-Val isomer 1175.13 9004.11 179117.7 262664.97 631507.56 236365.67 224753.08 141420.64 141585.27 133929.55 235155.25 138835.64 99670.1 42514.97 38246.95 277793.03 269520.41 123101.3 51216.7 270242.06 180223.25 167605.72 150991.19 92844.49 160789.64 300886.97 87813.46 183408.02 83887.55 126280.25 75850.34 142968.31 111756.59 41215.63 216311.45 187204.89 50189.91 135814.06 Lithocholic acid 5842.62 3275.85 84130152 89216520 115501208 114567208 202168240 187267072 224391920 139145216 131128600 155370608 119572032 101462376 328908384 200530224 237480576 374922912 556719936 296732448 96220352 145335088 99107416 57017312 262458832 116572568 133893672 156893760 95190152 265031120 174511728 200196352 128910600 119236608 115733016 56722560 34163264 80948744 L-Leucyl-L- Alanine 762.77 1099.4 161002.91 155998.81 246043.62 139997.7 93864.73 103763.19 74158.88 126516.55 119786.9 67989.24 106733.02 124416.59 12183.29 77998.42 50757.97 26049.79 49094.46 63274.02 11761.23 14547 16448.89 23100.73 12639.81 49936.34 21196.64 26380.56 25852.93 20461.75 21196.49 51308.68 21567.47 47179.46 43307.14 157685.77 34141.8 70675.2 L-Menthyl acetoacetate isomer 146226.36 10363.35 781950.31 633705.31 678022.69 472081.25 470506.25 470019.78 517654.91 527410.81 531407.81 343798.09 705726.44 606048.69 810592.56 1742042.12 1610458.12 1712199.38 2242763.25 1491304 870785.31 963697.94 891773.31 619290.69 1895144.5 1210892.88 1143722 1448073.5 1043316.94 651151.94 674480 1827798.62 476100.09 664334.31 917096.56 981627.69 1209145.88 1049562.25 L-Rhamnose 2915.87 7948.48 53173684 19749336 26638430 47775852 17837486 19384340 14747301 12274451 56581324 10790898 35520860 19136148 49000.29 199077712 93360160 77906216 127855768 145935856 47191020 65137092 60036812 46000332 57084916 101911200 78709600 84871360 97113056 75338616 67355424 112581568 69489024 24988806 97715296 100943576 65595988 90719424 L-Threonic acid 0 8998.24 2635635.25 2780897.75 1056037.12 1927859.88 839952.5 2118116.25 998386.5 5971804 2114559.75 2456523.75 3098031.25 1107378.12 133239.19 883058.31 349368.41 334212.91 411384.59 547780.06 765372.75 331205.75 271077.84 1700146.38 177250.64 1732620.62 339773.84 447460.38 362392.78 553260.94 358598.66 525094.56 798476.06 892390 1716877.38 1476696.88 1420315.38 4033555.75 Lys-Asp 815.38 0 32921.31 53807.38 26521.33 38356.36 22717.17 42238.5 21848.79 23436.91 49935.28 20984.93 45410.68 16046.6 6253.09 42952.05 27009.15 20631.2 39777.36 33855.71 11264.86 11519.73 12957.97 25004.05 12276.77 20538.36 11683.85 15483 11037.19 12462.8 9995.8 17526.07 17991.62 22026.41 21434.89 20080.66 13561.31 18609.55 lysine 4706.31 0 904286.56 2053994 791034.06 1104723.38 419250.16 1945270.38 817896.06 995984.5 3976470.75 741957.5 4665996 446351.78 253094.11 810633.94 821151.69 376998.5 1641604.62 1481076.62 157697.58 202058.64 198807.38 228026.33 266129.66 371976.66 696059.44 549024.44 499466.41 460295.03 400297.09 905829.75 671389.12 347666.97 558348 1394233.25 259297.5 631669.5 LysoPE(20:1) 0 0 409508.28 481040.41 448078.84 471864 377728.5 0 150990.98 291458.84 0 586274.81 0 190609.08 0 88154.57 0 0 0 0 587457.56 128963.51 266417.12 0 0 0 0 0 69116.91 104277.74 0 506941.72 115467.21 69646.98 0 75535.91 115144.34 0 LysoPE(22:4) 0 577.41 79683.07 144122.67 152820.67 110294.09 55830.29 83165.35 218851.94 233315.25 173623.42 64248.73 65054.97 201054.42 203230.8 205017.3 235359.75 237999.33 108870.09 82409.59 93708.44 71482.52 136275.44 161961.64 169493.73 147685.3 134774.08 108298.73 86237.03 339786.28 76580.34 228874.36 114168.91 145766.61 75016.7 84798.34 102348.25 138111.64 LysoPG(18:0) 0 0 1940381.12 4021414.25 1364914.25 1209978 1502845.12 4293703 1814847.38 880002.94 4323276 2926327 2038638.5 1431806.88 1879665 1201197.5 767527.06 721169.94 465012.75 512948.12 1847242.38 398254.12 1281080.88 958684.25 671982 943175.25 354719.22 648133.81 2350062.75 1171378.38 741310.69 1549681.88 1135452.88 3008650 15658064 5233256 10097599 25064178 LysoPI(16:0) 0 0 2467570.75 3968631.75 2864169.75 3259523.25 2486413.25 879078.81 2234630.75 3739598.75 1080554.38 3566208 606712.12 1629084.88 105428.66 0 123193.97 9556.35 0 13321.95 898155.5 103344.99 279329.03 85635.9 39303.71 9975.32 34281.95 44755.41 134321.25 11981.27 39039.22 634136.5 67782.96 31968.68 90382.7 75993.03 110269.9 91615.69 Lys-Val 0 0 40354.17 47993.69 12161.62 27326.63 18381.55 24945.09 18467.66 31443.4 36917.55 17385.34 42056.46 34294.7 4417.24 54667.91 25246.63 10580.44 14001.96 37448.07 3593.52 12800.84 9509.96 10211.45 8156.57 29076.84 18528.97 19577.59 10979.96 20502.15 17550.31 22261.49 13665.7 22493.86 15926.51 65893.84 17743.46 24764.79 Macrocarpal C isomer 0 0 1078404.75 2446279.5 815809.56 554330.81 672793.19 1141523.12 722104.94 249863.12 1692010.12 1130316.62 918808.19 683260.44 36764.69 43632.72 49983.87 35596.51 0 0 102275.91 19122.62 38219.11 7363.99 94686.19 0 52365.59 64751.29 380845.34 48980.97 73540.51 105164.02 33822.77 241944.92 2102845.25 427051.09 521390.25 3031325.25 Maesol isomer 0 0 12393892 13226592 17738572 8227715.5 7680160 10853105 8236596 14504817 10085763 14139273 10614423 5941668 151473.36 457600.41 230052.36 271405.59 796408.81 353919.66 112904.98 267175.56 313502.72 96659.15 212269.67 167620.45 369476.5 393635 337779.84 82536.74 169472.61 196765.31 187645.17 197617.38 62661.41 241205.86 222244.77 161662.8 malate 19843.28 1025.69 8879768 7359578.5 3592121.25 3832064.75 2177162 4796912 4971744 8144893.5 5518472.5 3696298.75 19491322 2618741.25 97542.38 221335.75 163270.98 153417.48 247725.38 318861.16 185945.39 135147.33 112582.04 108007.32 68189.63 581508.44 249043.88 182154.95 256686.7 253089.19 177335.8 182643.94 386139.66 1558480 880519.5 2078983.38 791703 1936600.12 Maleylacetate 16355.28 5380.83 93203.22 149130.84 109261.44 81856.18 104750.21 213030.17 68737.3 129118.25 203597.27 129559.96 220228 40792.81 14169.17 18438.12 16545.11 21942.28 18263.99 18863.08 38863.14 22640.67 15316.42 8595.62 10049.97 60294.75 35203.86 29077.29 30161.48 50726.21 34701.08 30341.43 18338.88 42047.62 53788.61 122677.37 62139.34 94041.15 Melibiouronic acid 889.42 0 105724.74 196046.83 81836.66 77196.26 55958.81 172351.88 90595.84 92631.84 188137.25 84874.91 212787.62 42685.63 32184.27 192525.42 113989.2 92024.34 223999 215837.05 42022.14 65971.45 41754.6 36977.08 44122.98 158070 135044.98 129334.12 100243.01 92268.88 71299.06 143918.42 107602.34 96135.94 279965.34 245784.75 101622.81 244674.19 Mescaline isomer 25561.72 130568.4 113895.95 410747.09 202543.27 199259.11 213112.12 313590.59 244481.27 81678.01 303254.78 127567.65 522878.97 86412.66 539939.25 870549.31 1126685.62 974522.31 913933.56 656945.69 404940.38 477322.16 315388.34 114667.21 923879.69 516887.62 414407.59 721560.31 478402.72 562460.19 404768.66 456416.12 306507.88 355244.72 222049.17 457995.97 262684.12 417899.5 methionine 0 0 323757.5 627252.31 307167.22 318169.44 174929.25 534981.06 156720.48 320173.88 854693.69 208440.92 1018333.56 165015.33 120898.41 780764.25 303946.72 220758.25 619598.56 570418.06 151286.86 188850.75 181209.3 289148.22 141810.25 416418.91 409239.75 285510.47 228143.88 253261.86 164530.77 246334.17 294389.47 559743.75 602518.19 1017186.25 808202 1479398 Methyl beta-glucuronide isomer 0 870.56 771149.06 869446 543521.25 739520.81 370218.25 638495.62 386618.88 462301.59 744735.75 396135.97 858345.75 394560.16 3058.51 128212.59 105489.16 77697.55 168581.05 176115.88 40776.59 68254.47 66221.12 68394.9 69475.9 103766.96 114485.57 104028.54 83771.52 108082.4 83203.65 161144.83 139292.23 69792.37 152834.73 146111.08 86334.18 165766.83 Methyl farnesoate isomer 20175.5 47837.36 9920743 8521043 9466573 10134039 8985429 8047995.5 10486949 15681291 9295589 12496131 10126881 8680444 1619874.88 1682410 3205051 2232879.25 3789092 3025580 2747139.25 1054638 929482.5 654785.44 1043946.19 1201317.12 1385204.5 1638599.5 1380590.12 1190009.12 988868.81 1704158.5 1351078.88 487010.53 859186.81 1009722.44 360300.5 566179.69 Methyl pantothenate isomer 572.3 536.51 69291.23 95824.51 95151.75 51646.68 54830.89 74119.97 40262.29 33611.39 119915.6 45004.95 26050.32 16623.78 2055.27 6193.98 4934.01 5754.26 8788.42 7639.73 2151.53 3843.55 2666.3 2133.1 2987.31 8407.72 2614.25 2839.36 1739.45 4136.1 2278.36 3803.08 2764.95 1955.99 4161.34 5260.44 906.96 2137.18 Methylglucoside 2103.34 3505.21 996561.75 840570.25 742327.56 1494323.88 962105.69 1060075 661845.06 666572.94 1099418.38 816201.81 3199124.25 965645.81 15387.31 843658.19 346118.56 390977.38 774419.69 865564.19 173916.31 318661.09 269911.5 176088.25 297045.72 633242 444162.28 453728.28 356824.41 329900.16 298802.47 549981 343319.22 278198.09 420808.75 542192.62 219708.42 502655.78 Methylglucoside isomer 3646.09 5191.75 1144492 1207951.38 1241094.5 1197758.62 629894.75 970205 922264.56 698905 1984175.62 663126.81 1543205 541251.81 349396.22 927506 768189.31 690733.81 1286404.38 1123798.62 272767.72 334732.59 403509.75 234180.05 424012.41 831318.31 573860.5 511456.25 299015 366631.75 338744.22 793711.69 403701.12 347659.66 715627.56 741122.75 314005.38 732931.69 Methylsuccinic acid 670855 743425.5 4502637.5 4666346.5 2608887.25 3706700.75 2630441 6253220.5 3700690 5772844 7424592.5 4418693.5 12765689 3364036 427471.72 912416.69 439581.53 504233.84 988060.19 1110019.25 373243.91 660172 249352.94 523298.03 511645.91 532274.25 835929.19 800594 789729.25 782973.19 783886 807969 929675.25 3209426 1505598.5 4569698 2384182.75 4425173.5 Methylsynephrine isomer 11559.28 80961.29 361281.47 312692.34 319124.59 386777.28 210716.89 388326.16 295553.97 152867.03 369094.38 227709.62 313178.91 197954.98 172859.89 241909.64 228184 171106.83 227082.05 150218.06 104974.1 19145.73 84228.95 31056.67 154245.19 35108.19 85039.23 174600.14 64130.17 56564.88 135719.11 191731.75 17517.14 44998.64 119607.57 54785.91 16232.24 67964.04 Momordicilin isomer 0 0 1436639 945510.75 1888606.12 1008941.5 453261.75 864804.81 1274888.62 850416.75 486815.16 964124.31 1344992 874074.06 415565 600268.56 546731.75 606965.81 460117.38 499341.59 295575.53 185688.67 337692.44 228602.25 391048.34 274204.56 312046.91 326238.09 290843.28 324352.97 309880.62 552331.5 296362.34 298280.22 341904.59 319862.47 221234.58 288042.59 Muramic acid 0 0 107934.27 176201.83 104574.45 98700.56 57674.42 178261.56 94568.01 111841.62 239934.12 83202.16 243104.05 66722.48 12852.1 130485.5 54685.86 26185.07 104301.9 73999.59 8835.93 7607.99 6786.02 10633.18 7651.87 18177.05 8346.14 17244.55 8473.95 20200.41 32032.2 22836.92 15955.01 55308.93 15026.92 23944.05 10538.35 16289.12 Muramicitol isomer 0 818.89 0 13178.22 0 28764.1 29583.39 17457.63 12733.87 30678.02 126146.46 34754.82 36749.31 29784.16 586558.31 36174.75 151497.34 237808.56 131628.39 376901.91 126740.99 28212.15 112619.29 70262.41 214131.55 112845.56 65126.96 126727.38 73349.6 523340.91 76555.75 925874.81 75358.71 136571.8 98703.95 226618.3 275206.31 478983.16 Myristoleic acid C14:1 47955.15 337253.03 3037812.75 2969439.25 1716660 2358931 1789579.62 3968200.25 3770912.75 3927386 6172758.5 3088399.25 4108596 2702493.75 3423673 7139642.5 7429486.5 5414634.5 9934334 4725407.5 63184492 2466747 3230042.75 4460622 3876176.75 5985256.5 4121124 6210440 4897554.5 6498297.5 8953001 6640094.5 3532738 4806580.5 5459402 3566943.75 2834132 4690786 N5-methyl-L-glutamine 391.89 3878.03 2768736.75 11885020 2060024.62 2724714.25 1696135.38 10926169 3470207.25 3629997.25 13686204 3943308 17928774 1826228.62 1727987.12 2506167.5 1587375.5 1306501.38 4713174.5 5094613.5 438866.22 992902.94 757152.56 475427.41 1174678.5 1588157.38 2588701.25 2391116.25 1149304.88 1494351.5 1441254 2508493 2827521.25 1962455.62 1983890.38 6745465.5 3021255.25 2958491 N6-Galacturonyl-L-lysine isomer 0 0 156231.58 140110.02 116445.59 142895.69 86970.32 144678.77 95747.69 125334.88 162233.08 85954.22 159480.52 85772.49 6242.62 27064.73 31452.42 13373.95 41490.15 37533.08 5633.47 10624.96 5874.06 17064.91 7287.92 23107.76 20851.14 22562.01 9290.47 11100.72 10034.42 11186.55 12442.9 13451.53 23218.59 24497.16 14071.15 17140.85 N-Acetylasparagine 3737.07 1801.66 682118.69 1106602.62 796338.44 730193.94 320685.91 720744.75 398670.38 1016736.69 1206740.62 490826.62 818489.56 269101.16 305662.22 277058.72 228691.61 317747.88 296824.34 277884.31 419002 274523.94 332589.72 739385.19 261833.33 503243.72 308205.91 387368.91 277210.53 267382.78 233787.8 332208.72 249539.92 357893.97 433391.34 531367.5 458015.03 755750.31 N-acetyl-aspartate 816.27 2826.96 47889236 62587516 58055936 18303206 24210894 24388522 12940961 15920483 18185878 14756445 16509208 9583064 696779.06 1762665.12 787620.94 1537116 2231534.5 2237568.25 1514285.5 6443840 2846063.25 1776941.38 2479394.25 10482086 7346957.5 3161511.25 2888549.25 2989309.25 1363819.62 5835457.5 1118610.62 1915782.62 4898426.5 5037914.5 1627908.88 2527516.5 N-Acetyl-D-fucosamine 495.34 1614.27 2331230.75 3003485.75 2340221.25 2486099.25 897112 2174144 1680755.12 2219550.75 5743310.5 1794417.38 1766837.5 571985.81 172705.08 365916.66 202343.64 154067.88 406765.5 233133.55 279941.38 263208.22 190212.94 657541.19 436712.34 1044547 334413.25 396250.75 128922.93 217782.05 247589.33 286616.66 110236.29 132850.23 263905.47 172874.55 100576.63 127602.94 N-Acetyl-glucosamine 1680.07 775.46 420992.16 483972.5 428985.5 595131 275340.62 378003 258592.12 433270.12 719552.5 337825.28 373697.88 215909.75 82431.71 197832.58 189886.39 141326.38 287925.59 225201.27 41734.39 84710.98 66132.92 95934.85 97153.87 187288.08 105394.65 108807.13 88098.78 74491.22 65651.34 112908.75 50832.84 74881.18 135172.89 128260.94 72378.01 109126.05 N-acetyl-glucosamine-6-Phosphate 739.41 0 124898.12 349081.53 162187.58 157542.61 161135.86 355693 125954.9 232237.94 679184.75 232584.42 249705.39 52936.06 6151.97 16971.76 7402.33 9144.56 23087.81 16079.43 22780.9 25538.94 12133.78 8608.81 8465.37 97851.49 50386.8 41212.41 35637.75 28818.31 21957.04 59228.42 31540.83 101812.4 220867.8 269632.66 151132.27 335821.47 N-acetyl-glutamate 4447.27 2651.01 12507417 54344416 16000072 8808964 10171752 39148656 15401911 17129946 62012852 20657534 35168908 6157380.5 6659731.5 14611416 7321653.5 10316389 14672685 15315496 2932773.25 7680830 2437252.75 1761723 3789055 14326987 13050264 11722541 9454475 10200204 6003150.5 12033061 4717172 9825063 17188350 25072194 9802160 24450498 N-acetyl-glutamine 5706.28 5470.48 558054.44 883681.25 534706.81 573989.94 294721.66 697794 359659.88 1514352.38 1099736.38 607081.06 651460.06 311056.66 271150.09 327748.38 263789.84 292032.34 362236.41 276598.88 348409 337293.91 232744.67 699645.06 273738.44 431713.78 431445.25 508710.38 429755.22 349365.91 358195.22 378500.62 312911.75 696952.5 708227.81 959799.31 803274.31 1200232.62 N-acetyl-L-2-aminoadipate 529.7 1353.72 899910.56 944572.56 560802.44 1640961 434170.84 744418.56 419820.41 1028746.75 708422.31 612159.06 1192210.62 383165.84 503953.09 1535437.38 226104.42 213680.92 674096.19 757655 770264.69 1493980 361800.84 2846270.75 1197518 4669093.5 494365.88 1636241.88 526391.19 156311.11 96396.88 184398.75 158244.02 424989.16 184654.83 297994.88 205249.77 529555.12 N-Acetyl-L-alanine 16170.89 10017.39 1399546.38 1223276.88 1003901.06 793013 576989.69 613777.06 457540.75 1360400.38 667960.94 651412.31 851797.56 499924.78 10262.01 779822.56 219199.31 548045.5 215822 622924.75 294876.03 579675 330411.72 228313.98 279742.5 982217 265567.97 354553.91 504582.16 202098.75 111415.01 174911.75 75487.19 218772.48 147382.31 304987.59 392212.16 511846.16 N-Acetyl-L-citrulline 0 785.77 440760.22 266469.09 319489.5 663836.94 104286.57 97731.66 191544.89 469945.25 100085.49 297272.66 285564.38 163190.42 51239.78 344151.88 96066.66 47164.51 29350.15 57820.35 183701.31 143819.45 126224.45 451281.66 164363.77 535189.5 83925.88 185798.77 66715.05 27410.56 25975.88 32956.8 72454.09 86460.46 35067.94 135270.38 81461.48 200858.62 N-Acetylproline 3669.85 1768.58 1001606.94 234845.33 532257.56 1206046.38 427146.16 246942.92 209412.52 515499.41 188458.42 224136.58 241148.58 435788.16 158888.8 1052484 876738.69 518434.78 290852.97 1503574.38 12514.27 24908.44 14292.38 17753.19 11081.17 53713.17 37985.5 33773.22 35593.07 44455.53 28023.12 0 29018.79 93036.99 106844.18 976972.44 178052.25 403637.34 N-Acetylserine 40273.6 30464.88 277095.16 381709.66 293830.41 225074.12 218527.12 261260.45 136802.25 607244.81 239465.62 197823.05 296384.72 163767.38 77145.93 90990.79 86799.15 85584.87 95446.84 99268.65 183319.19 103641.72 96802.71 222559.95 85410.01 174698.05 101912.46 92396.81 95595.66 102116.52 102440.44 114116.16 212353.83 762744.31 746617.5 2162737.25 1960237.5 3700251.75 N-Acetylthreonine 1355.61 2657.72 3081028.25 6564848.5 3073036.75 2318588 1297113.12 3628768 1689984.38 4475237.5 4479750 2315625.25 3606203 1402559.62 278334.03 921010.5 480234.88 527243.81 1052990 1085910.12 383097.75 534671.75 214489.73 233070.42 305144.47 924553.56 596917.94 759291.25 770015.69 415098.03 375890.41 577910.06 358999.38 599595.69 897839.44 1397723.5 902840.81 2047531.38 N-acetyl-trp 23336.16 0 179225.61 173352.58 128819.26 114662.09 131229.52 156957.11 135972.61 424024.5 174200.7 245873.81 149999.95 231861.73 78616.79 77604.73 174157.42 104186.21 53189.14 41968.04 120622.93 123673.53 312541.91 208177.44 179943.33 283504.22 261442.08 490078.03 132805.11 29401.52 111010.47 589889.62 626677.31 273318.66 410027.5 146980.56 299775.75 1091250.38 N-acetyl-tyr 32364.24 0 680004.06 1056227 750465.31 671649.06 489543 694218.56 672978.31 731258.5 683792.19 769090.81 932068.75 468356.25 129612.04 509045.75 450452.5 245395.67 231664.7 406585.25 165078.23 208731.42 94237.77 260855.92 177543.92 221912.64 248646.42 280253.44 126078.12 251040.33 162960.8 200114.75 182302.89 127481.38 234853.25 338986.97 172105.83 368135.5 N-carbamoyl-asp (Ureidosuccinic acid) 0 0 18972.2 33521.84 33681.19 15819.53 34645.85 19299.58 10190.51 21024.03 15830.24 36434.99 27823.78 8221.88 786.42 24662.16 0 1948.93 672.5 2343.92 3062 8419.68 2855.39 3206.83 705.57 35360.76 4366.92 5938.39 9118.26 14975.91 8468.07 10016.41 6243.8 35306.71 310862.28 91633.38 65205.36 100003.53 N-Carboxyethyl-g-aminobutyric acid 2425.42 1031.33 1002570.94 661663.94 824888.81 1634591.38 1125881.88 2529342.25 940520.81 1525190 3477456.75 529229.31 1074344.12 410085.16 38626.12 140874.77 102134.62 80452.5 246308.44 158284.14 24123.76 27929.03 22939.72 17304.07 37003.29 68985.08 128567.12 97507.37 78686.8 97230.41 76467.49 116598.71 305532.41 281484.62 274660.31 638132.31 236658.3 495545.03 N-Decanoylglycine 15045.68 79984.9 26661.48 66008.88 45361.11 37528.7 83253.2 115036.21 18398.03 83545.97 79558.22 27584.37 37176.5 37574.54 57629.61 45679.5 36416.15 35103.22 77695.79 91528.22 36247.82 36115.46 60077.36 26977.43 18607.43 124819.22 46410.71 0 119573.75 23701.86 62599.51 41483.09 27062.97 288407.88 52084.99 106785.23 90636.44 61728.09 Nelarabine 0 0 185286.56 3511.76 120108.27 140052.7 136641.14 128217.52 126741.75 130492.82 3976.54 0 199946.58 93112.99 19121.16 15105.54 27399.97 26989.42 65459.2 38240.06 4893.2 20244.59 17901.37 13403.57 32815.3 32865.05 28911.29 33994.71 7719.16 18806.68 15863.6 6874.92 6304.91 8547.97 7063.35 6578.9 2031.44 3931.45 Neosolaspigenin isomer 8351.43 588.72 2240845.25 3327685.25 2569173.25 1897660.62 1957366.12 2295389 2467707 3554822 2590490.75 2564639.75 3148234 2468916.75 3520862.75 4158985.25 5225426 4344472 8639469 8094523.5 2167826 3453070.25 3832494.75 2979722.75 2385897.25 4324341 4647948.5 4742831.5 4708924 2723981.25 2054248.38 3081469.25 1606820 1811426 1013691.44 2021448 2041801.38 1932918.38 Neuraminic acid 0 0 153795.02 217853.23 138173.7 125227.12 54356.38 166924.7 107590.29 160102.34 280321.72 114957 289769.91 52147.21 7955.52 37875.28 25668.49 21675.45 45481.85 52298.11 11643.81 13337.99 9503.41 8712.61 10296.1 27876.4 67108.39 43407 29605.39 14167.74 15053.07 24519.5 79512.13 40115.35 167295.33 57977.36 33290.92 44165.55 N-Formyl-L-aspartate 7688.9 2251.63 196629.27 171132.83 113948.05 309792.28 156927.81 102135.12 53182.81 121916.6 234552.64 86478.71 135373.27 59913.83 16885.44 36829.68 17716.77 20066.09 32885.89 34696.08 15963.74 19071.06 14543.68 19639.12 10396.87 69652.34 24691.59 24117.23 24903.13 39206.32 22239.16 30734.79 20436.62 28965.19 100705.75 52339.16 26771.19 41272.48 N-Formyl-L-methionine 0 0 109261.6 186416.56 169574.61 175210.44 163658.52 152251.23 75537.2 366755.34 156554.95 130456.62 139981.75 139999.38 199462.42 1123909.75 858310.31 468687.34 1217348.38 1057981.25 199258.08 113632.65 373211.62 79429.09 290663.84 345011.72 158050.33 80448.77 127500.75 154805.05 130813.84 176942.56 300416.34 311833.97 414363.84 446965 278750.66 681439.88 N-Gluconyl ethanolamine isomer 792.89 0 63093.42 81331.78 60651.54 66675.03 45978.2 72074.81 42191.89 66155.7 74702.38 50754.8 74405.2 49284.11 2326.35 7843.45 7043.25 7243.88 3844.95 4477.42 5338.42 3233.55 3276.07 2278.38 1408.39 8905.84 5657.14 7469.09 4828.66 2156.79 2933.27 10916.06 3013.01 10221.89 14363.04 15486.34 28378.03 16929.05 N-Heptanoylglycine 73317.65 44921.56 275421.47 201355.69 397261.34 307010.28 224599.95 460022.03 177368.36 2282151.75 515593.91 700320.19 463449.91 240487.05 208386.5 293707.66 253198.94 191886.7 214868.3 139954.83 783911.69 78521.45 123650.07 259091.92 250075.12 308015.72 354293 581330.31 125937.95 140306.72 198317.08 237087.8 422635.62 453715.41 1632871.5 479848.25 1079315.88 2107718.25 Nicotinamide riboside 1932.8 485.49 71037.48 54004.39 54596.47 24419.88 27562.12 42829.42 30212.35 35168.25 21563.08 25131.96 21140.02 28784.52 3633.79 8405.34 5598.87 5599.2 8278.66 8622.86 3521.81 3250.94 2019.73 1939.02 2655.35 4857.57 5424.43 3311.88 3292.13 3932.68 3134.18 0 2247.41 5028.27 3224.1 3008.31 3082.58 2398.35 nicotinate 118296.54 18211.54 1253199.62 7073761.5 3397689.25 1419455.62 3147451.75 2482207.75 1930939.38 5060646 9031127 4123782.75 6452941.5 1343570.62 5296340 12944436 4428133 5854672 12454656 10129219 2096602.38 2621523.25 845750.94 509221 1400987.38 4805584.5 3113375.25 2929104 3455872 8298342 2552994.25 4996504.5 4087316 4681692.5 5257878.5 8364374.5 1858896 3415658 N-Lactoylleucine 3721.37 1856.81 971960 883448 526882 900338.69 378561.25 724602.56 434134.16 653252.5 750357.81 491868.5 894778.44 425531.28 13057.8 53950.74 11163.37 23111.56 46553.24 36628.33 6945.15 5413.87 12154.2 5352.54 7262.06 15039.43 11071.61 7975.76 9203.88 13219.45 11994.42 18947.35 36712.37 38179.21 91102.63 26972.57 7732.43 26229.74 N-Methyl-a-aminoisobutyric acid 3639.24 3548 3422076.75 4683482.5 5199490 6809378.5 3401896.25 1969466.5 817194.5 2356251 3580930 3271201.75 4447982 2022195.38 115476.59 385162.09 174783.25 159708.39 392116.28 559149.19 399186.5 482818.25 483772.59 1149377.88 188770.23 1086158 271150.59 426576.59 403691.5 1195032.5 244714.8 319421.94 706276.81 976920.19 1760388.38 1106643.12 680413.19 2917831.25 N-Methylanthranilic acid 18100.12 10627.57 243338.75 296218.88 228323.33 269041.28 177696.88 263845.72 182087.69 274531.03 137436.11 168182.17 320621.91 209487.86 38235.52 118966.77 113868.34 73556.28 160258.34 138634.09 23322.37 35352.88 50627.07 25399.16 50141.95 99292.2 38665.69 45456.84 21824.89 29098.69 38705.76 69036.41 39687.95 23364.13 56061.84 51399.2 21197.39 16900.78 N-Methylanthranilic acid isomer 1051.13 1285.42 219703.36 209163.5 210833.06 222763.55 111326.56 206007.11 130894.88 182837.42 168735.5 151547.23 212814.81 112703.79 2016.32 5065.46 5476.61 4408.09 7298.07 5457.77 2061.27 3099.25 2441.64 2757.83 1846.52 6727.3 5333.9 2959.73 3603.83 3687.89 3073.78 3490.43 6815.65 21899.98 3825.14 12572.82 6986.91 16239.31 N-Nitroso-3-hydroxypyrrolidine 6856.74 10799.83 48151.97 99950.97 22440.19 48796.59 23095.78 153665.44 67977.06 93002.68 171960.23 82976.37 147450.92 46172.03 25762.9 69720.3 76687.19 37515.38 135704.42 112157.16 16181.44 57405.51 14653.49 33733.41 24245.01 60375.23 51769.68 61116.07 79307.34 42935.29 26676.99 51346.09 60894.41 41399.48 57483.46 113733.84 189990.33 198526.44 Norepinephrine 214937.45 103826.41 1331578.62 1774941.5 1586091.62 1397784.12 675209.69 1838937.62 1523245.12 1328330.25 1836086 1031280.81 1849966 709340.69 213918.69 1444224.5 510413.66 735450.31 617012.75 552749.56 190153 81374.45 294587.97 258234.8 368353.66 190609 267686.44 320617.62 192355.8 159393.7 319618.34 288339.38 207093.31 257039.23 276638.25 292306.75 375507.09 293811.84 N-Propionylglycine 1812.38 1240.56 2460112 3068238.25 2905890.25 927023.25 1200443.38 1245649.38 655901.25 799895.44 916824.69 722477.06 862439.69 497390.59 34800.13 91406.09 39283.02 74984.88 114360.13 120521.62 74389.55 319344.22 143175.97 92175.62 123793.52 536752.69 347767.91 158566.88 145697.17 145280.89 63847.48 289012.22 280913.09 889929.19 430195.25 480066.88 285445.97 591573.56 Oleandolide isomer 93463.01 57298.84 2060752.5 2214448.5 1919392.12 2132170.25 2056343 2116686 1689769.12 2014079.62 2386063.75 1710828.88 1935802.12 1209183.5 290840.66 1152898.12 900203.69 744381.44 1033878.69 1227135.88 658536.94 522540.72 522013.91 274485.22 751120.69 588120 939762.31 620561.81 611442.94 505802.09 501892.75 583925.44 461751.03 513357 507069.16 645992.62 460590 593933.25 oleanolic acid 3-O-beta-D-glucosiduronic acid 0 0 981068 952315.19 1516512.12 1404078.5 1256800 743536.44 1394454.62 1077556.88 475389.03 783678.75 673776 904994 0 0 0 0 0 0 0 0 24965.33 0 0 0 0 0 0 0 0 0 0 9676.05 0 0 0 0 O-Phospho-4-hydroxy-L-threonine 0 0 154020.98 85711.45 91056.75 146494.27 56882.16 126048.22 27441.85 84288.53 45922.85 45338.99 253534.95 25503.03 124068.84 287282.75 170762.78 143376.06 106084.78 291584.91 62883.14 121804.19 68015.13 87044.56 140866.98 160849.31 238626.77 275062.53 52264.23 66576.3 69255.71 166538.92 85235.94 36117.68 97054.78 106545.73 13039.5 0 ophthalmic acid 0 0 104222.26 180504.38 155881.84 113666.91 129070.55 207934.42 128609.12 56717.81 260729.23 107744.15 54158.86 25737.87 2104.14 12810.22 2854.19 5597.73 9318.11 6075.37 6967.95 4962.25 2764.06 3635.97 1150.03 5076.64 4542.62 3582.89 3134.39 4115.88 4748.51 8798.95 4419.24 5599.69 6354.72 5929.79 1382.22 3008.28 O-Succinyl-L-homoserine 804.89 455.79 368853.62 434581.88 254334.86 327178.47 195571.62 368408.34 162941.42 265886.22 491415.84 266809.22 623924.5 151293.42 28310.98 138910.88 20347.75 21410.63 98953.82 83419.25 12524.58 22758.29 20881.54 16440.48 12575.44 94138.34 133070.89 40711.73 26100.61 52734.82 79999.28 80062.79 34184.02 10971.1 62050.57 45901.15 9448.71 19348.34 O-Succinyl-L-homoserine isomer 2093.41 484.55 327521.09 337140.78 253292.73 362116.34 180353.92 286721.03 207319.62 226295.67 274694.66 226961.88 434561.66 205138.05 54159.72 59206.21 39383.31 42297.61 107850.16 65723.13 23721.59 30617.86 28262.88 28191.41 38914.42 67804.46 47130.26 56020.12 41930.42 21393.45 20809.09 42481.44 25545.45 9735.1 40338.06 42744.92 45884.14 41618.17 Oxalic acid 256297.25 76668.62 309519.12 330551.38 199294.95 282912.88 291150.28 353971.62 235131.14 257138.33 352345.03 269161.97 355734.41 203593.8 138942.61 247638.42 142754.58 234416.31 206225.25 220319.44 248671.83 288695.91 163726.66 176072.95 158121.42 510481.66 304400.28 306852.53 221905.02 292269.25 257884.08 317829.28 134759.02 210133.75 302098.59 246941.67 210227.64 252247.3 Oxoadipic acid isomer 29277.52 7901.27 7867501.5 8936548 7014230.5 7043826 4787390.5 7001722 4489481 5132490 6021478 4749400 7915519.5 4326792.5 1875998.88 3877688 2243038 2619373.5 3394641.25 3370341 2468436.75 2765498.25 2942445 2043112.62 3348602 4643196.5 3035788.25 3653105.25 2550922.25 3059276 2428533.25 3185857 1421918 1506313.88 2456453.75 2541656.75 1435270.88 2479372.25 p-Acetaminobenzaldehyde isomer 11412.72 34711.51 1571230 13841791 1405289.38 1767158.5 1231345.88 4624010.5 1487871.88 1854785.88 12946867 1193003.62 1750063.88 1539298.38 163375.77 416239.72 207909.27 259866.27 298435.16 332504.38 296585.09 228255.86 358136.22 386561.34 289248.72 301014.66 338430.81 317662.72 180087.75 179526.23 183054.14 328954.34 137669.34 188951.83 183305.08 384009.5 229494.7 224960 Palythinol isomer 0 377.61 230210.11 145959.2 242283.8 263071.38 105610.7 121883.54 101493.6 221040.19 173408.61 148960.67 173542.88 115447.5 30168.5 83495.98 81929.63 95071.87 101621.85 121839.35 36455.87 26518.29 31341.28 149178.67 25019.69 69377.96 32646.45 32777.43 16838.42 37375.57 18941.74 47169.31 20998.83 35194.53 72633.76 52550.39 21795.12 55593.46 p-aminobenzoate 16474.95 2218.45 803444.56 377628.84 396258.66 353333.34 525938.94 495220 358952.53 161220.05 465846.62 614887.69 643512.06 390811.59 274081.16 2980851.25 1461843.38 1122467.75 885933 1767518.62 622253.81 576875 906952.19 483804.09 751532.94 1342801.88 607835.44 704189.44 605850.56 1050884.38 843469.5 866832.31 1986406.62 1198795.62 1139361.88 443952.84 651250.38 628785.5 Pantetheine 0 702.04 6344.89 13250.22 31605.01 56294.28 29245.69 157254.64 37870.15 192746.8 256085.2 21649.52 197545.23 19357.34 147447.56 404632.41 72109.98 144230.7 438823.5 285937.66 24361.98 34916.24 43323.8 0 143173.78 40271.27 302229.34 210875.45 79347.34 249788.69 220077.31 76409.97 232208.25 85747.91 336777.66 75250.56 104491.81 62998.58 Pantothenic Acid 966.82 477.54 2317331 3865505.25 2842140 3084899.25 1527800 3431712.75 1579469 5666350.5 9568212 2615274.75 9785728 2652895.75 1335762.88 3800211.25 1621266 2536763.25 13153115 4604060.5 431278.12 754068.19 543051.19 192131.55 2139737.25 1062102.75 3717028 2927396.25 1749863.38 1838668 958099.75 3878281.75 3214829.75 1459509 2210936.75 4494656.5 925720.31 1937656.38 Pantothenic Acid isomer 2468.78 703.37 275217.5 328761.16 245883.05 348379.16 113800.73 266285.12 150953.09 272986.16 384005.41 191957.11 322850.53 171873.22 15763.72 38171.31 37987.4 18477.01 74567.94 53148.75 9488.91 15149.56 11782.17 10957.38 16208.99 39216.62 21254.15 23459.34 18276.87 13095.65 15541.55 22235.87 20140.35 21865.55 21645.35 24617.03 17728.04 20396.43 PE(16:1/16:0) 0 0 24615.52 165380.86 0 0 105293.96 95324.47 78772.88 70978.27 110819.88 30224.82 133815.89 26374.4 0 97207.69 0 49692.33 67499.06 54052.96 7469.88 56848.23 45057.33 87086.56 28901.98 79038.87 59444.25 19711.49 26670.99 30452.47 58903.64 64585.91 246105.8 208964.92 177868.94 144058.98 171117.86 157720.61 PE(16:1/16:1) 0 0 52170.64 173566.89 48285.59 22392.47 82864.84 104265.16 68962.48 38155.37 111835.88 49616.94 104680.94 101251.45 0 115379.21 0 45484.19 67903.56 129216.4 0 11121.64 20244.68 0 0 0 96617.52 16220.63 129073.99 158398.52 0 0 512350.28 156658.44 392284.91 550678.25 932555.94 824502.56 PE(18:0/18:2) 0 0 0 21545.31 70481.35 9620.5 24230.76 0 81867.13 94371.71 44791.74 9905.26 0 46150.23 45776.76 107000.35 155751.95 131578.11 47100.93 143882.86 292536.53 140978.58 348212.78 493343.84 174034.56 648264.69 73535.55 93835.29 116102.72 220510.36 168503.45 186255.88 169839.3 208904 483211.84 383368.5 493806.16 174951.69 PE(39:3) 0 0 0 0 55356.77 0 0 0 87374.4 0 129519.57 0 0 0 680399.69 114070.81 419444.5 588272.94 2942706.75 1120394.62 59164.42 418764.34 60261.51 104729.59 516705.66 390157.66 614740.44 223742.7 284143.5 357381.5 296362.16 1029706.31 675967.81 378012.75 90540.34 263123.03 80127.9 172334.98 PE(P-38:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36447.93 0 99715.01 0 0 0 14968.87 50696.82 494805.88 462254.12 98637.84 609071.69 15375.57 52453.2 54195.75 210288.83 112489.84 171731.12 202724.05 158613.56 514593.38 383135.03 357406.12 371609.16 Perfluorooctanesulfonic acid 0 0 35987.06 34538 51688.38 38525.98 36742.88 53845.32 52590.47 50841.39 49467.54 29108.53 44663.44 24051.7 7386.36 35043.5 53362.15 49571.87 78300.72 37624.98 19791.51 29730.26 17880.24 12239.43 19505.23 30532.1 24498.04 20371.13 21997.35 12817.3 7564.35 40752.38 25232.32 25619.98 17099.05 78077.99 10428.83 42436.08 PG (22:6/18:3) 0 0 385520.47 96933.1 315873.34 218500.48 26069.78 167604.48 69948.07 183494.08 126068.85 75824.84 66274.62 137023.84 0 0 0 0 0 0 20026.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PG(16:0/18:2) 0 0 2124400.25 4516503 1803628.12 1097190.62 1711634.62 2991075 1563620 1432883 2519312.25 2936504.25 1896928 486240.75 1294581.38 1255852.62 719416 575029.44 1528887 1469207.38 1435451.62 1732821.38 392109.88 343950.28 451564.75 1107943.12 670182.44 937884.69 1000542.81 602748.88 945387.5 567769.62 305198.22 770411.5 1697903.38 2385591.5 2275609.75 3123801.25 PG(16:1/16:0) 0 0 719305.31 3978044.75 550392.81 255347.8 986326 3471017.25 841885.31 793012.5 2246096.75 1496420.12 1660614.38 294036.5 515355.34 311727.59 261817.61 111416.66 587730.06 138405.89 567312.81 1255292.88 204580.75 79814.93 375924.34 1137943.88 492839.28 922377.69 635506.56 331936.72 637182.19 379418.12 199231.67 775437.19 1819813 2151610.25 1026928.56 1514793 PG(18:0/18:2) 0 0 1164528.62 2948939.25 1067305.62 380325.38 1116312 2626682.75 1316200 1184318.38 2856804 2701916.75 1261843.62 453771.75 902758 1043085.94 741297.69 429515 684845.06 747493.75 884688.75 1331199 204326.7 149198.61 376131.41 780757.56 857832.94 770613.69 887774.56 529497.81 802262.81 524458.31 415110.84 633540.5 1568914.38 2205798.75 2188767.5 2645543.25 PG(18:1/16:0) 0 0 6299277.5 17906534 4694440 2439528.25 7446944 14714003 5415667.5 4983889.5 13249896 11676128 6610737.5 2666306.25 5059913 5964496 3347847.25 2639496.75 4787590.5 5976075.5 4088507.25 6831670 1335420.12 795528 1745642.12 5208007.5 4313949 4350162.5 3352449 2339599.75 4369500.5 2262802.75 1179643.25 2843262.25 7593693.5 9442899 6793474.5 6759726 PG(18:1/22:6) 0 0 523012.5 219287.52 317093.62 339624.78 104501.35 241257.67 163497.31 175452.95 162749.16 137857.23 143489.25 296554.22 33735.32 63174.64 183405.19 46455.61 34772.86 28389.13 272943.25 80112.91 167834.81 5684.06 57101.09 36972.54 75204.66 44575.28 122957.53 67748.15 9730.46 86646.16 52709.42 22325.2 50520.31 38458.7 20676.64 29270.98 PG(18:2/18:2) 0 0 632923.81 513328.66 473946.41 481748.16 141850.69 223105.19 191710.38 341143.56 300366.72 176917.67 277950.22 261505.55 244878.12 256845.31 168735.08 115386.56 71894.88 80497.62 903082.94 322008.28 127985.41 87661.38 58826.04 246491.2 184072.95 455144.09 256402.12 292897.59 299475.03 498848.28 144683.88 521355.88 1081171.38 1573680.38 844404.31 976240.19 PG(18:2/22:6) 0 0 2727524.25 997639.75 1833328.12 1644803.5 428795.78 860715.56 601644.81 1290208.62 868872.19 569431.19 787961.5 1371542 62474.49 97653.18 372796.62 82663.48 40512.34 75791.12 888533.56 108865.29 267338.78 6770.6 75870.88 77976.56 115353.88 96201.74 215877.12 198175.62 36574.64 181889.7 114282.63 48417.57 78454.5 66808.8 31244.78 35612.76 Phenyl glucuronide 2867.45 4551.82 256110.86 204452.58 186225.3 221608.62 107841.38 201632.75 141674.88 156152.23 190504.52 141927.47 342072.31 171978.31 2141.58 118829.21 88359.98 86693.99 148037.31 182830.05 81347.12 157282.36 119106.85 88318.04 160176.19 231836.92 227634.3 201875.08 157478.44 159551.11 157787.64 235245.58 137475.64 65671.74 153064.2 163167.3 94975.96 157301.55 Phenylacetic acid 114981.76 336040.78 5959370.5 5599312 6794943.5 5608657.5 4866240.5 9257983 6362754.5 3770990.25 19820136 6636404.5 14734112 4109630 7380712 6670780 6433417.5 6082718 12525704 7378001.5 1964118.12 1525438.62 2386711.75 1202858.88 4083393.75 1367762.88 5495323 4295918.5 2335869 1681139.62 3287219.25 3538935 1307720.62 763585.81 1964844.62 2749967.5 983656.94 1545287.38 phenylalanine 4493.4 2136.22 2236171.75 3551160.25 7127568 3542836 1865551.38 3680854.25 1167627.38 2482710 4297119 1557421.88 5216300.5 2986475.75 261121.08 1207524.75 1253207.5 703439.5 1843276 1416427.62 729171.69 514367.12 1990552.38 1604452.5 741564.81 1318262.62 2448835.75 1870619.12 1360569.88 1811363.62 841350.19 3447782.25 1876176.12 683492.06 912490.81 3349417.25 818618.5 3032623.75 Phenylethanolamine 2222.75 1708.29 212227.38 173313.34 213445.25 187575.38 163519.44 139817.2 131706.91 163600.36 131935.67 170065.28 152638.77 147216.89 139015.83 296628.62 337979.16 284891.53 412244.25 432183.66 55225.29 58755.06 113112.38 43356.25 159414.75 120741.9 208358.5 310241.28 80171.95 127971.79 158561.44 269863.78 126975.38 205690.83 159891.98 288282.22 146836.08 242342.58 Phenylpropionylglycine 92928.65 167299.86 1189567.38 997784.44 1200504 1678170 833509.31 1573141.88 1277444.12 4128830 1152392 1924277 1521508.88 960167.19 381198.38 286039.75 415541.84 252511 355932.28 231888.98 271214.25 159888.7 626463.31 563341 603858.38 417014.34 480713.91 524982.88 290489.12 172007.28 394751 598537.06 432678.5 372736.62 561235.19 351916.16 387047.66 1167742.62 phenylpyruvate 63108.92 356776.75 1336846.88 1152210.12 1435887.38 1751877 787131.81 1514537 983395.25 1113786.88 1106866.38 1365900.38 1396457.38 1012002 415153.25 524185.53 501569.03 634126.62 754095.06 414194.12 493644.53 374242.78 986883.44 866643.06 822080.94 685684.81 1267520 965452.94 637787.69 575039.56 1151168.88 1270117.88 535069.19 537772.5 716374 716953.06 564992.44 618904.88 Phorbol isomer 0 17019.63 7630799.5 9094105 8135857.5 5839577.5 4072434 7002070 6142738.5 8217178.5 6144381.5 8361201.5 6825578 4411731.5 6461.8 0 121310.96 340323.56 182588.38 157982.78 73688.55 134505.39 319106.75 78258.8 71692.96 218756.02 31776.97 85692.94 33404.16 139326.64 191559.89 169712.23 196358.45 114693.57 187039.81 44568.73 16090.87 85975.25 p-hydroxyphenylacetylglycine isomer 34545.89 77743.32 3445643 4331694 3435908 3679399.25 3023294.25 3780208.75 2788452.25 2780326 4044034.25 2631863.25 4373308 2777828 485604.53 682578.81 667678.69 727363 1252965.12 707764.31 287807.25 383065.28 624626.38 469866.53 556297.12 692858.44 1148992.62 621748.81 335972.28 658538.56 895886.94 812385.25 516527.84 458170.34 537782.44 386041.75 347248.66 499616.25 phytosphingosine 0 0 272570.47 162884.39 321177.81 273641.84 445169.09 160911.48 446076.22 258648.17 106428.88 423976.91 161904.02 793064.69 0 4622999 8624011 9311568 16283289 10360807 615763.56 1307983.88 1962078.38 724200.44 1377706.62 772966.69 3084391.25 2190702.75 2846244 4096670 5125179.5 6881322 1093391.62 239899.75 946595.06 363955.25 387120.5 246730.11 PI(20:4/18:0) 0 0 0 11807.58 11869.46 0 0 0 0 25215.54 38324.1 0 0 48029.61 36466.77 27752.17 0 47991.56 0 0 233658.02 255933.36 333158.03 923580.56 113533.09 2224157.75 138876.2 160905.5 494269.25 280029.09 191763.83 195336.11 137050.08 63161.03 890984.19 1460797.38 847445 538415.56 PI(34:0) 0 0 487890.09 1182935.5 1970809 615821.25 946380.31 916315.81 2145901.5 2549244 2711978.75 1930069.38 1966824.5 2915976.25 4024365.75 3116268.75 3429741 3800879.25 4310266.5 3592842.25 888037.19 2759596.75 2446228.25 5910076 2390172.25 3122197.75 2584787.75 2262744 2977211 3723410.75 1997252 4030788 1129504 2000905 634506 1265855.5 1968657.38 1654846.62 Pimelic acid 30574.55 13460.61 2441024 2741162.25 3183422 2889799.75 999827.94 3216860 1483175.5 2597587.5 2716829 1905103.38 16410451 3010059.75 231606.62 627997.5 572857.06 477486.88 711769.75 842556.94 296019.41 219200.31 125940.56 638283 235047.5 301632.97 267957.22 230604.3 204700.64 210140.56 182001.17 1278593.5 2864975.25 7967383.5 3264916.25 17914382 11486720 13356799 Pipecolic acid isomer 1995.69 1068.33 583183.94 1663989.88 665359.44 438566.53 323432.59 999333.19 279158.75 1134701.5 1330976.5 484880.59 1858297 143649.64 62537.81 315912.25 153370.62 120655.09 578043.75 414041 181104.36 166093.42 85101.2 76224.81 116310.41 571033.56 86417.23 127229.38 121710.03 190906.31 95556.59 109248.38 44001.48 113635.02 177356.12 166116.23 81223.91 174280.75 Plumbagin 5970.83 5503.81 473486.25 486023.84 621658.69 674075 253960.06 548070.06 458207.97 193564.12 485876.09 474221.75 716298.5 322321.94 13186.86 20442.52 31968.17 36083.95 41736.61 32187.1 15135.81 23591.38 59737.91 23784.09 56405.18 37944.42 74285.55 48496.96 13139.5 30150.8 47917.82 23124.79 16248.46 70965.01 28570.84 33764.61 16768.97 27264.96 Podecdysone B isomer 992.03 0 2286028.25 2800651.75 2635981.25 1112913.88 1277261.5 1569298.12 2678987.75 3051467.25 1635440.62 1271805.38 1719848 1095177.12 212726.08 345489.53 321713.06 475271.59 336842.62 620068.19 174214.86 72473.16 226486.89 14279.13 86654.19 287943.59 126111.82 136201.7 38455.09 153825.47 298277.31 54259.25 55178.43 117179.57 174780.12 227906.58 84734.6 145743.94 Podophyllotoxone isomer 0 0 24234.42 44117.69 21156.01 14687.8 976.69 14382.02 0 8708.37 9394.23 15130.72 26762.76 4367.14 12631.05 42359.29 43613.45 32171.26 63927.05 39605.48 7537.44 12279.44 8145.44 1105.6 12200.96 10495.44 9232.2 5039.82 1085.39 9483.69 6766.46 15188.85 7773.89 3513.29 9131.41 4525.96 0 2795.42 Pregnenolone acetate isomer 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89202.88 107000.46 223948.94 202161.5 151552.55 167135.55 70252.79 73145.49 90401.51 52486.41 143513.11 105581.62 63557.96 127255.91 103692.35 63209.49 54204.7 149156.55 69258.96 80087.25 46077.77 39596.93 40296.48 90632.75 Pro-Asn isomer 0 0 99875.84 89598.27 89046.75 0 51288.77 83741.28 49933.53 87949.8 76285.34 60204.34 0 49760.58 5472.35 0 11276.58 13575.86 13462.36 11711.14 25517.42 59107.61 16005.32 45855.72 15775.99 77847.47 11462.96 14193.37 10382.47 7133.61 6817.72 15617.67 0 9016.81 0 19472.17 11684.53 23804.7 Pro-Glu 887.99 369.03 1032947.69 1197694.75 1080780.38 1022781.5 518560.5 1015031.06 639992 999252.06 1047758 699600.19 1214645.62 527965.75 9407.33 37409.61 31393.11 19306.49 51585.46 41525.18 15135.07 19171.1 17016.23 27800.38 13866.06 50954.98 33374.7 25031.62 20444.58 17208.88 20251.62 29799.01 13128.34 23244.95 25310.5 32910.72 18494.22 23229.58 proline 1663.65 1573.09 7970137.5 11905799 6042696 10536472 4845473.5 10761133 4725217.5 8117236 12878387 5321689.5 9504763 5218516.5 1374177.75 6908609.5 5241222 3028607.75 5642399.5 5977116 897963.69 2264100.25 1001985.75 770358.19 1039436.56 3150156.25 2692670.75 2775183.75 2630952.5 1940720.5 1293675.62 3146541.25 1631719.5 2521338 3893710.75 4955146.5 3457355.75 8173596 Propenoyl carnitine C3:1 9314.5 13747.15 305401.53 280300.16 406525.66 403154.09 219735.23 294394.03 216705.5 641256.56 392960.16 390280.22 393415.09 258903.2 126273.59 284490.41 150140.45 175657.48 275710.12 376096.75 280317.56 143248.33 162554.12 132935.53 190802.64 170898.06 194963.92 217855.38 160878.38 198314.75 243196.73 296484.72 131608.75 118273.76 304633.03 215731.77 124965.38 193660.05 propenoyl carnitine isomer 2 1244.89 1025.76 37787.94 44800.04 48742.03 40273.88 24323.02 41833.1 21611.95 28442.2 46402.44 25400.4 36808.32 16772.79 429.6 4195.56 4360.47 2554.86 2552.15 3933.48 1847.58 1735.28 1448.05 831.16 1727.58 2755.79 2875.51 1493.29 3689.69 3765.59 2209.59 1288.18 3186.18 2391.73 4048.47 4038.93 4105.2 3138.67 Propionyl-L-carnitine isomer 1 4742.81 1557.57 96084.77 114190.3 91369.16 88448.26 43696.42 102496.41 63453.72 76203.51 99446.93 53807.12 107478.03 52309.73 7727.01 18801.95 12115.2 11601.91 27094.42 20995.19 3595.44 6871.5 5908.06 3070.28 4945.67 9480.52 8431.79 7191.75 6603.11 7133.26 6000.57 10226.51 5370.64 4835.86 5246.12 6800.88 6158.89 7051.79 prostaglandin E2 32322.63 17132.71 2358430.25 2960074.25 2567712.75 2978450.25 1878375.5 1933473.38 1753230.38 2481267 1900031 1949728.88 2350790 1383045 846036.81 1943619 0 1248284.88 1856329.38 1952484.5 662992.56 1298948.25 793511.44 505515.03 960288.81 1337591.38 1420547.5 1448951.38 1245749.88 834088.69 771727.5 2105869.75 889662.19 649075.5 945990.81 936969.5 657672.06 856845 Prostaglandin E3 isomer 1 37244.23 17123.62 1619541.62 1413086.12 1469532.38 1719228.12 1030189.25 1221915.38 1333136.88 1657408.62 1253547.62 1292512.62 1181870.12 1052446.38 294732.56 1331204.5 1281377.88 1372927.88 1472589 1546756.12 1160321.75 1112314.12 581166.81 454600.09 764017.31 974309.56 985727.06 1067252.12 1044970.81 762534.56 297551.38 727836 503517 591675.62 438950.66 672492.5 526421.19 787155.5 Pro-Tyr 4853.36 2399.35 245628.27 192779 87971.16 131818.7 105747.88 119475.06 99608.75 209554.06 82787.39 137656.69 183170 59784.16 13001.93 29694.65 8436.53 42258.82 121697.69 44470.99 86762.19 26868.53 16816.92 63374.8 19274.59 34915.33 53680.51 30880.25 52715.86 0 76469.8 17146 5037.88 9250.98 37213.59 41868.51 34083.23 61808.96 Pterine 0 0 41371.58 155238.27 42328.82 48320.48 22956.63 96804.76 50674.44 45477.9 119827.94 40429.91 121733.18 20545.57 32416.5 23789.12 31567.21 22128.54 122250.35 52371.84 14648.71 35791.73 15937.04 26935.9 51513.97 32124.92 103826.9 93016.88 122654.79 70633.38 35748.6 61280.46 119477.02 138881.77 3268 134814.11 79256.68 61565.91 Pubescenol isomer 5992.07 594.21 3042260.25 1975541.38 2135383.25 2162468.75 2035867.62 1786108.38 3190154.25 1985152.62 2328205.75 2118958.75 2183001.25 1293186.62 647727.19 509927.16 594411.25 606824.06 686041.69 299810.78 331067.25 322595.09 215911.23 331597.88 741943.06 420554.53 426129.16 390792.25 431668.59 607189.31 430964.62 446343.09 463638.62 429429.03 208022.06 219234.05 295214.16 302559.09 Pyridoxamine isomer 31685.98 12344.91 1034850.5 1576823 1047780.5 788752.81 301532.88 618204.19 407807.62 525804.19 853569.81 546139.44 825119.94 670151.94 166453.23 405091.34 337868.72 253887.62 416557.25 476895.91 148253.67 146263.86 213002.75 166236.5 200750.52 216569.45 288417.62 295423.97 217852.23 250995.08 263671.22 385301 124940.62 110704.91 190011.48 212064.48 62708.75 168355 pyridoxine 10807.08 19919.47 407320.47 380652.5 649757.19 435966.41 338680.84 214771.05 194737.8 345745.59 120219.6 210098.64 295009.97 268384.16 800424.5 1683850.12 760524.69 962853.06 499543.66 861252.19 385333 240930.95 265504.09 297340.41 200296.23 52217.01 140727.48 123685.81 327391.72 76188.2 123137.79 223168.36 170151.39 136450.36 118725.48 218878.42 410829.97 221993.86 Pyroglutamic acid 77778.38 284442 5236091.5 10593611 4550837.5 6582054.5 3351035.25 6673624.5 4366622 151329.97 7497794.5 5742102 7219136 3336592.75 24274.33 2135641.75 1634311.88 1816691 2598034 3289979.25 3573612.25 1342254.88 2342856.25 1639927 1150547.25 3687641.25 2347899.25 2353773.75 2101027.75 5305060 1357355.12 2379532.75 1895994.12 4614170.5 8523829 7676150.5 7417608.5 14843647 Pyruvaldehyde 0 1064.5 2172811.25 2380336.25 1764282.12 1803186.62 1016336.69 1953344.5 1122406.62 1511921.38 1932848.88 1192829.38 2656803 1240533.12 97685.18 5453866 3938102.25 3048682.75 5874184.5 6873740 1284078.62 1891705.62 1777289 1145799.62 2345066.25 3342654 2540832.25 2810348 2198037.25 2211145.25 1865122.88 3072981.25 1691563 1267223.62 2570310 2499209.75 1125807.62 1911303.5 pyruvate 1135861.38 4736113.5 34369076 39439224 23565598 33002682 20179214 34026952 26618362 26942534 32669776 26919966 34080068 35618100 4427295.5 8930741 7284892.5 6816649.5 8348613.5 8497757 7213851.5 4176168 5540702.5 6287004 4793761.5 7065454 6233195.5 6193862.5 6009324 5185827.5 5922887.5 6393393.5 10164534 12125852 9639898 11795511 10938491 14308895 Quadrone 106548.48 108245.22 101660.81 181905.62 552057.31 188563 140788.33 124233.56 239301.12 122635.91 129953.12 122929.29 289701.25 163930.91 167188.02 83592.6 153447.67 25303.11 75390.35 103341.4 111058.12 94216.49 222916.08 41251.26 71127.48 62082.93 129562.9 166229.48 65709.98 20774.68 69203.71 25603.96 121034.07 99597.16 40524.68 54624 40352.15 34317.3 Quinaldic acid 12327.66 6063.48 437877.16 425439.84 803093.81 307967.44 157830.88 287932.59 351567.91 498044.72 106358.9 372929.28 1019506.81 327634.62 55321.28 87836.29 0 80362.13 102462.95 60667.21 81254.72 91091.75 85707.04 72160.23 79870.26 133624.06 59036.45 88498.66 65484.83 75828.07 61527.56 0 58614.47 60275.36 57272.71 73188.34 54704.14 62946.15 quinolinate 2135.63 1368.22 449972.72 530839.81 412238.03 381584.34 222544.19 468815.91 215672.3 327613.59 425915.78 278627.38 465394.47 179327.92 34062.29 67433.3 35836.52 53138.97 86997.93 76250.53 36284.53 46344.83 36115.42 24484.24 34210.41 115287.6 90548.98 54238.43 40137.69 61268.01 54373.6 72893.23 45652.19 56518.7 95054.06 105624.16 49015.53 69477.02 Raffinose 542.1 509.56 358108.84 1798270.88 444582.91 275220.91 243937.25 933805.44 369266.75 535071.81 1461943 437523.75 2811680.75 180079.31 216460.8 1311288.88 824266.25 777113.56 749998.56 1070828.12 127706.25 111787.62 112233.76 101967.97 144670.75 178004.88 247066.06 313112 252674.56 187079.14 186201.5 407596.25 210539.19 286013.38 550257 465139.78 273068.03 507327.66 Retinol isomer 0 0 230451.77 0 0 270191.34 0 0 0 0 117685.84 287957.22 0 152931.19 99019.54 322953.03 1044656.06 320193.28 265570.41 265006.31 439061.78 357856.41 465379.41 384410.59 207903.42 623268.94 288589.66 444742.47 566199.94 324796.78 343863.12 630712.81 341675.16 812105.44 1076244.62 1114027.62 1082426.88 1291433.12 Ribose 1915.23 31087.83 2404843.25 1702016.38 1776696.88 1566235 908185.19 1321729.62 668354.56 3471097.25 4348589.5 1279137.5 2019234.5 973964.56 484899.25 2746605.75 1386284.12 1410598.12 1186092.12 1834052.38 2079791.12 2146185 2124472.25 2259155.5 1776624 5688538 2835918.75 2688489.75 3815898.75 3847210.75 2818508.75 6038964 3139046.25 3690694 7477666 4849404.5 2881456 4980646 ribose isomer 2 4302.78 9215.09 1946261.38 1554445.62 1231600.5 1574671.5 780732.31 1174225 599882 3269412.25 2920107.75 1181629.38 1577575.12 824159.81 7516.02 1913393 760528.5 571853.69 635387.94 1399150.5 811395.5 1666112.12 1025578.31 1608378.38 1357466.88 3199691.25 2129210 2054998.5 3311939.75 1948100.62 1951968.88 2457751.5 2118166.5 1667676.38 3328848 2753021.25 2001062.62 3335331 Ribothymidine 884.6 373.57 268922.75 297852.12 276964.91 248737 128468.16 265031.16 165028.64 240408.7 199469.88 190774.23 298318.25 166186.95 26164.89 96369.85 83649.16 69961.35 114921.2 87655.84 37720.62 30744.6 32684.03 25170.92 43167.26 56918.02 34562.06 35576.79 26830.67 12879.74 31683.7 63643.57 38236.54 18891.89 56587.69 24546.1 24014.05 43399.95 Ribothymidine isomer 0 0 256033.52 233340.61 191285.05 359142.09 176746.8 286991.59 127711.52 99179.09 405849.66 166819.64 327356.03 274759.28 91914.15 482402.5 255165.36 261055.08 442190.38 316184.72 26236.82 64307.36 140729.89 33328.55 138652.06 112824.78 244482.5 232059.25 97306.48 119901.29 210213.83 417574.03 1162396.38 524083.75 1616656.5 3124185.25 2124570.25 2472269.5 Rubrosterone isomer 3398.96 25092.71 14145859 18352570 17358312 14601452 9096946 15864499 13478021 15476241 12997699 16396211 13433215 10857795 21642.92 23053.57 53102.75 79140.3 56689.39 21148.72 53978.22 13905.5 58829.58 47539.67 17244.47 95066.79 18828.92 31805.62 16762.67 59143.29 53269.25 56263.5 27084.52 47694.39 42460.55 34865.76 27650.67 95383.21 Salsolinol isomer 105988.77 143598.52 335901.97 414880.72 471287.28 476536.41 296531.25 389488.84 361524.75 213853.52 551495.38 273069.91 320349.12 313221.28 60879.5 107341.21 41737.14 94678.46 145265.06 43392.91 83790.91 55481.3 31567.18 38090.95 124277.72 27139.56 139235.2 96078.72 50209.69 33882.95 110669.4 49712.81 68347.66 50415.68 74934.46 118819.21 29241.54 23200.32 Salvigenin isomer 3173.28 831.76 2284027.75 1675840.12 2113226 2651102 1936202.5 2101600.75 2298811.75 1724177.62 1806234.62 3284085.25 2500774.25 2558801 1533044.5 670099.94 528557.94 782314.69 406261.66 577759.75 614432.5 351789.34 927350.69 371683.41 1071259.38 179621.75 516185.41 671134.06 523819.75 395070.97 639931.06 209848.02 947620.5 723164.69 815758.19 704758.44 0 15891.39 Sebacic acid 8805.88 1706766.62 5172530 8269958.5 6041150.5 3810986.75 3280093.75 5022758.5 2634706.75 5404934.5 4087209.75 4945434 6019349.5 2121870.75 1488944.12 1647454 1414904.62 1517124.38 1430954.88 1474560.62 1297212 1298388.5 1192074.75 1156829.12 1215242 1631184.88 1290602.5 1202137.12 1207266.62 1254653.5 1189482.88 1403020 1101895.62 1189299.88 1388424.38 1218210.88 1134638.12 1192907.62 Sepiapterin 1034.15 1651.43 51561.22 51849.68 43804.39 57117.11 22388.24 41104.72 35834.54 114410.59 39203.02 45850.08 274022.34 187535.2 4523.84 26292.42 21705.89 16270.17 36001.6 32934.86 81316.62 18917.85 36580.48 400187.75 12296.96 229136.58 19442.03 39080.44 236093.31 481197.09 15375.8 26396.09 262086.17 409862.22 395836 33504.11 13631.11 24192.79 Ser Thr Glu isomer 0 0 46751.94 216672 53585.3 52120.83 45478.25 116894.31 50802.36 71811.02 187158.55 73538.91 151152.17 33624.44 10915.78 63779.32 55040.15 40113.95 56803.26 111274.23 9339.34 27004.02 15528.79 26562.26 22720.83 76547.46 83735.87 57477.32 42731.28 19799.65 13436.84 44424.27 46091.62 48175.83 16816.15 57867.92 51633.41 38094.98 serine 2356.52 886.06 351268.5 854689.75 400815.84 448792.91 330378.59 708668.81 307366.16 503201.53 1342124.5 456037.22 1053774.12 265258.72 119485.82 306669.41 210810.92 228353.33 498745.22 357820.41 253994.61 223838.14 194442.36 156377.62 118629.15 481982.09 199158.17 218124.31 245059.98 442165.16 183850 406090.84 315591.22 673603.69 731301 666252.44 505585.75 1181064.88 sn-glycero-3-phospho-1-Inositol 0 0 13608.76 30209.57 10625.7 28421.72 11073.09 16355.88 17560.3 30432.84 25817.83 21498.67 17651.15 10251.65 5969.97 11286.31 9373.04 5668.37 11308.23 19387.46 40838.08 10540.41 12901.99 22366.6 4725.24 69852.75 11050.76 10362.25 23447.48 27492.12 7858.02 17664.34 9570.68 4590.48 15291.67 11730.71 4065.85 9116.99 sorbitol 2591.3 1867.69 791369.5 2025064.12 1214658.12 920231.19 1239764.25 1651369.38 650723.31 2326592.25 1682076.62 1392096.38 1307054.25 582800.19 152156.31 602963.75 476568.53 367517.5 842025.75 432718.97 546686.81 421738.09 319349.34 193025.61 218852.38 588429.62 645101.19 614896.19 257593.42 219815.05 213712.25 619581.38 552001.81 761736.31 1329571.5 973706.5 875611.25 1412514.62 sphingosine(d18:1) 0 0 146169.19 162310.2 182077.67 131223.64 163021.58 122136.66 289736.69 161941.22 188973.81 224374.92 103269.79 326435 9631073 11566305 12221439 9454103 10715507 10397900 1348298.62 2117463 3267494 849291.19 1818987.38 934563 6431812 5408654 3754338 4772858 8648989 6305399.5 2747435.75 1104090 972712.75 1739393.38 1495104.38 981191 Stoloniferone C isomer 0 0 310599.53 202023.73 132462.52 225523.61 454640.59 248548.44 451215.09 220842.58 454497.59 288582.91 461594.12 177611.52 2623139.25 4671999 3096803.75 2956057.25 3488826.25 3438426 1204386.25 1648748.62 1682750.12 1015340.31 1819787.88 2594175.25 3596574.75 3414006.25 2910190 2393721.25 2373411.5 3203696.25 1203622.62 1662575.62 2880140.75 3008332 1576759 2204576.5 Suberyl Glycine 3426 2516.01 223425.83 213300.08 236834.62 257756.62 107852.94 192565.42 115223.46 465132.16 211602.5 195890.12 198148.42 105055.09 40726.19 509629.72 85064.43 74768.28 207520.7 151827.22 167937.89 45090.89 67985.07 390517.91 123653.24 217049.73 65216.56 57749.32 13145.13 179457.45 91343.5 96433.72 119344.91 393577.91 103765.66 164267.11 181618.75 543418.31 Suberylglycine isomer 3339.55 1425.64 145727.92 309638.34 195664.58 123691.77 145456.2 265479.69 141541.48 58580.76 370858.97 114719.34 49699.03 20305.39 2131.71 10179.83 6209.75 7611.21 6991.58 5127.84 1922.14 3401.6 1844.92 2194.69 2351.56 6342.7 7137.08 3634.99 3877.47 3931.66 5996.32 10247.82 4581.08 7898.29 10593.96 10310.89 3983.25 8628.6 succinate 389350.53 900713.69 47490436 37279588 72102184 54358196 60581660 33948512 13689104 48596140 19370070 36049412 48041940 26132208 3041579.25 7842269.5 4714949.5 5281112 7451448 7896587.5 29424562 21087966 33000016 26889210 13888793 31079254 97799784 75208576 83469232 73361616 34457940 31802042 175128048 848477760 295724832 503633536 540416832 643161536 sulfate 8750273 3377724.75 14433371 28688960 12608601 8557651 14978229 21020178 10044728 22073966 17594128 14952371 14855061 5666343.5 4011630 17330062 4757552.5 8314320 12982096 17370020 8930364 12601273 8250670 5453896.5 4909807.5 71020008 43587572 31384846 24930352 54316784 16216143 18794172 4300232 8657141 22684414 14440293 15955839 15243387 Sulfoglycolithocholate 0 0 6484415.5 7281354 11503139 8813547 6422694.5 4069226.75 7827374 5236129.5 3337365 4390826.5 3860755.25 7153636.5 27715256 27313578 19451306 33948168 22190864 25181206 2054832 6409400.5 30589184 203723312 2193959 89499256 8138152 6566003.5 15416525 73724568 19700650 54466816 14653656 27552726 26968734 31808690 25076784 26187888 Sulfoglycolithocholate isomer 0 8410.43 6544742 7404629.5 11601869 8898099 6505572 4152519 7932070 5403442.5 3411808.75 4455815.5 3934270.25 7250200 27877962 28036174 19896224 34578928 22784656 25762224 2102793.25 6580204 30888298 204140432 2280064 90461624 8365429.5 6757306.5 15694365 74754824 20039834 55413396 14774084 27828494 27170134 32117720 25252248 26402970 Sulfoglycolithocholate isomer 2 0 0 1403641.12 1940657.62 2567872.5 1513683 1133959 1149289.62 1308374.75 2392710.75 798642.69 1474692.62 1393334.12 1680662.38 5212282.5 4981324 4907109.5 6100507.5 4735536 6628994 1424711.62 1615500.38 2657683.25 2272376.75 1354968.88 5779348 2397872.75 2455005.5 2309896 4698192 2914501 6563599.5 1799661.62 3098176.25 2712090.25 2728651.25 1301331.5 1832043 Synephrine 2587.38 1191.25 83251.84 39884.16 53954.75 67850.94 55920.02 71332.63 46491.32 82602.05 92835.41 73574.92 60679.55 39374.52 5758.81 10777.81 9260.05 5429.53 13332.4 22735.74 3490.07 5129 12685.77 3138.21 6130.32 3894.12 4123.11 5418.39 2191.76 9334.1 5915.62 7622.08 16441.29 2032.7 4021.21 10339.12 4156.75 4639.07 taurine 2198.65 11498.07 719766784 890331968 569671488 410378784 324970080 505549824 328500928 579932224 536285344 396596704 688104384 166019696 43735756 307080288 110251800 168227584 234702976 221878144 141206768 219053808 159053456 197987696 97368808 537550080 138847312 221445376 299136416 382817696 102679928 204208688 162187184 446789728 321216224 546598080 443322496 684014144 Taurocholic acid 0 0 16880170 23391560 33604828 17002248 15183455 16532017 25408186 38651828 13189877 20191842 18688998 19781678 55800800 66207932 44444044 74327880 40723664 49096852 18448506 18866664 33735952 65132832 19464066 160214672 22041326 22183152 17019806 98512792 27324576 71009080 16022421 27073192 22175512 21794400 10437717 16054509 Taurocholic acid isomer 0 867.72 43466732 93857640 68581416 64900732 54935500 46678460 74307320 100524008 49845552 42797308 52868124 67013180 106640000 485397504 179974832 270263872 181856400 268339440 32926610 230064448 226297264 1775737984 42642252 1514332800 114757416 119999032 175049840 606495936 97167008 364880544 66374324 111800736 55755548 76540976 74063528 88454056 Taurodehydrocholic acid 0 0 86236.45 38751.14 56202.18 98564.75 37794.14 35163.54 55488.19 99550.71 0 41360.96 0 88834.88 455412.12 665883.19 438519.25 561750.56 507920.75 738856.31 77819.46 144849.28 380068.16 644009.25 63703.73 574463.31 201710.88 196323.23 212962.48 634789.56 371812.75 889952.31 465088.75 665599.94 683910.94 749721.19 506427 525081.5 Taurodeoxycholic acid 0 0 22370102 53335200 60894380 21790974 18277246 15742241 30046744 54006636 26767654 16218645 32413358 30146794 17704706 37785780 28820430 57642048 34198860 38018356 5308234.5 35999616 81805304 908267456 10575507 184352144 22319692 25712928 20387152 139365760 21948754 276026496 33950416 54424964 23921406 47471236 47940524 58987744 Taurolithocholic acid 0 0 1598770 3180147.25 2408949.75 2560233.75 2753776.25 3510573.75 3661607.25 3566402.75 1603910.38 2161558.25 2125481.75 1497096.38 1706288.38 3209467.75 1298633 3314032 1909031.62 2143959.5 832066.69 4411943.5 3210730 10053488 1022398.56 5846870.5 1663273 2395912.75 2046856.12 7024942.5 2078340.12 4592998 725832.56 3033714.75 946893.5 971460 1375006.88 1880581.38 tetradecenoylcarnitine isomer 1 0 0 110437.31 164081.86 138460.17 85602.94 79827.43 125627.84 122780.25 126161.48 154800.52 81091.5 145269.09 133838.86 979018.69 2002584.62 1300756.88 1806890.38 1561181.38 1620700 380016.12 218609.75 367089.03 246642.17 475664.38 337805.34 591688.19 595997.81 439612.34 364799.5 436208.16 710869.56 555694.81 461480.16 346928.78 672445.81 340066.56 454870.66 Tetrahydrocortisone 0 9538.87 2561741.25 2845796 6918064.5 5143473 2109997.75 2488473.75 3791484.75 2544344.25 3092154 4100290.75 3253458.25 3754524.25 444581.78 6557576 9169799 8340074.5 7500344 6165214.5 2735099.75 2064807 5693817.5 9352081 5250618.5 4177514.25 6589098 6497340 2922918 11200745 5527064.5 11447337 6441214.5 10077033 8822258 9584147 10139824 7094684 threonine 6991.66 3322.91 811621.75 2241340.75 1159807.25 887091.31 435438.72 1619840.5 718864.5 1019445.5 3654377.75 632695.94 2567425 592306.81 219081.42 806504.44 659152.44 379238.5 1136874.62 1047837 183391.95 222139.05 154811.48 192346.08 157436.86 325622.72 388995.53 607893.94 368969.34 366949.25 302440 749603 467915.03 603751.31 965916.44 1083029.12 1623607.5 1928365.38 Thr-Ser 2888.72 485.93 64760.49 78759.6 34001.16 46458.67 53482.1 56859.04 46104.31 33680.45 128281.66 45070.14 63411.81 40736.1 12958.5 70471.11 15298.79 19951.62 43769.18 49069.47 11926.89 25467.5 22275.21 95590.37 20737.41 39454.37 17486.64 33892.48 12092.28 30273.4 18298.93 30279.1 29925.02 65476.09 32667.6 90527.6 34456.45 42759.01 thymidine 3332.46 2074.2 1636495.38 11769869 5452023.5 777524.75 2717971.5 2917359.75 2758275 9434948 9951524 4423232.5 2918832.75 1552334.38 4265217.5 12961303 7736449.5 7723630.5 18345376 12354213 1122903.62 2159650.25 1144051.62 841560.5 1377939.12 4970097.5 4229495.5 4599986 3636414 6412018.5 3044305.25 7074116.5 3169460 4625979.5 5828618.5 9015651 4263865.5 5139086.5 Tiglic acid 81930.64 639022.75 2284450.5 1837300.38 1795526.38 2673426.75 1620629 3016688.25 2301758.75 1238478.88 1904505 1860642 2845026.25 1960753 4465664.5 7495440 8872539 5778131.5 5196654.5 5928613.5 2437556 1226374.12 2866629.25 1443863.38 4679131 1634260 3403284.25 3757666 1981740.38 1202247 3287380.75 3731134.75 2894817.25 2160581.25 2000888.38 2006914.5 3344846.75 3356632 trans-4-Hydroxycyclohexylacetic acid 374491.34 1192112.75 1009955.25 808237.19 941717.19 1138905.88 601903.69 1205618.5 1359296.62 615073.31 723624.56 1103830.5 1053128.5 1063027.38 1614793.12 870441.81 1239003.62 1533282.62 1256502 808659 2131908.75 383597.28 1151804.38 633782.19 1330513.75 217335.42 971080.06 1248077.62 533727.31 489393.22 1533569 1385665.62 1197078.38 735343.44 891494.31 476294.75 1489262 842022.81 trans-Cinnamate 2091.41 1900.25 249043.08 419562.88 812480.06 381458.75 199021.38 409347.72 127338.65 263510 471846.88 177042.55 611710.31 331596.97 28865.54 102397.94 127810.21 65790.91 168957.86 121146.8 76909.19 48746.72 209029.44 171868.62 71882.71 136307.27 269760.91 200791.83 140254.55 195763.5 82534.74 383793.78 196209.61 59849.62 87831.54 345638.03 83687.23 319908.53 Traumatic Acid 119312.34 579702.56 5712786 5927378.5 3642567 4824793.5 5589861 6535315.5 3075690.75 4119045.75 6235441.5 4990772 7342103.5 2923105.25 336923.84 4577097 1375364.88 2405581 1673045.62 2818260.75 2925316.25 3412882.25 1013534.44 1231934.38 2122746.75 1810399.88 1953380.12 3117373 2483280.25 1507198.62 1402474.38 1124668.62 1194414.38 2085241.62 2296241.25 1991386.38 2863313 3240023.25 trehalose-6-Phosphate 0 0 25450.79 79716.41 31474.95 27484.4 13600.18 39674.4 17174.55 12453.19 87198.98 23167.92 59525.25 14266.27 11450.83 22456.61 16814.73 8156.53 48804.22 94753.27 2743 8937.35 2527.16 2349.35 6466.21 20065.55 2727.29 5496.08 3113.13 917.61 3560.41 6504.9 11959 5317.45 64546.58 13717.29 6907.49 13961.44 Tricarballylic acid 50097.14 26584.59 211346.61 377279.34 304691.03 247174.62 271002 551067.25 203734.2 360926.09 502243.91 388528.25 597294.69 140305.86 38922.72 66825.02 47211.67 59261.77 61742.47 62146.63 103913.73 74800.46 54762.73 28761.05 35498.58 184735.36 96806.66 92057.1 91948.56 96932.75 90032.88 95776.41 52161.79 133090.02 181483.08 368618.78 152485.17 256464.27 Tridecanoic acid 217985.62 4133727 4554092.5 4127015.25 3142128 4268974 3575228 9764137 5783286.5 3153392.75 12725412 3421242.75 17822986 4111837.25 10998757 16422896 13934984 12839376 33342474 14900661 20649290 7754294.5 7505080 8095244 13579144 8764910 17078290 20141466 10002063 12502093 14335024 18512758 22744016 15895395 23658730 20319122 10588424 15847540 Trihydroxycoprostanoic acid 27548.49 33769.56 4812924.5 4292557 5152001.5 4197350 2408763.25 2738524.75 3682331 4804470.5 2634686.75 4477826 3629641 3222363 3058654.75 3070172.25 3626821.25 5714761.5 5320938 4856620.5 1198232.12 2329687 2206899.25 1906645.62 3627740 2427454 3163545 3810491 2753510.75 2440583.75 2154876 2549496.75 2346298.75 2190291.25 1481088 3928789 2089746.5 2491216.25 tryptophan 967.31 502.24 2156853 4187666 2488804.25 2164391 1054022.62 3196832.25 1173786.88 2024952.12 4241415.5 1499464.38 3419229.75 918144.19 79488.38 1382567.38 902818.19 382316.91 1281799.88 1141751.38 116283.77 208609.31 163285.94 378582.16 66674.84 523710.41 371971.12 245214.2 175071.64 188043.33 80484.8 334103.41 98727.53 152610.41 466649.97 637071.31 180934.38 866513.56 Tuberonic acid isomer 177313.5 469194.97 5949681.5 5249992.5 4103435.75 5188132 5433829.5 5515174.5 2547996.25 4364244.5 4476817.5 3938717.75 4530366 3560989.25 457187.41 668567.56 373407.25 394980.47 397819.75 543471.94 7338076.5 976031.19 452116.03 778386.06 901700.06 484750.5 796153 633323 635458.94 792969.19 910621.69 397149.91 778078 425727.5 440859.5 527639 744058.31 474995.34 tyrosine 7243.6 1100.19 5095676.5 9830643 8181048 5475897.5 1022988.5 8641080 2569600.25 5101710.5 16804592 3087514.75 19450996 1604844.5 41263.17 273388 254847.88 145330.56 525720.5 426035.28 53120.78 72480.5 80683.84 34511.79 53911.66 111258.62 172754.89 101813.09 51436.01 91355.01 78434.89 193861.89 71796.05 24877.12 68751.3 144444.17 50457.64 106898.56 Tyrosol 4-sulfate 14388.51 4296.13 10100517 13683840 13489813 13882909 4358491 9984767 5543107.5 6467360 9093114 6680382.5 11688169 7997188 865130.5 2560314.25 2360305 1885914 4327446 4199499.5 545236.19 699409.5 840465.94 738545.69 670886.56 1251313.5 1905124.62 1326293.88 989375.69 822570.5 726023.19 1551005.62 658886.31 855423.31 1026438 1359489.5 515242.75 874791.25 UDP-D-glucose 0 0 32849.22 95440.06 50897.84 32134.93 42292.46 109119.41 85675.41 80219.66 706991.44 155374.09 196487.2 29222.94 8061.31 57962.91 14234.16 14314.21 36763.05 67446.71 21338.82 27466.62 20260.14 24330.82 7619.06 104745.35 136817.22 191502.75 137306.44 160415.11 138735.75 156959.3 122353.81 250927.8 693569.62 609070.19 809832 992427.31 UDP-glucosamine 0 0 22496.46 8955.56 6682.32 55697.39 19351.67 12701.92 14940.99 17296.67 11290.58 19060.27 22577.63 15768.86 1670.27 2357.26 1332.91 1671.69 1710.21 2794.64 2041.07 5265.39 4011.7 2834.36 0 16703.09 28702.72 29807.35 13889.46 9896.03 10116.25 16719.13 483832.75 370833.09 524442.75 437737.91 265556.78 271409.84 UDP-N-acetyl-glucosamine 0 0 19861.62 756081.5 55837.82 20135.45 91695.6 280964.03 43404.3 173853.91 1798813.38 38556.75 160657.73 13008.38 16248.31 95508.53 44239.78 30675.63 75948.55 135019.31 44628.63 89496.01 39905.57 42729.89 22125.15 737601.06 474641 586593.25 288014.91 553444.19 167471 376415.66 175270.83 453878.41 576904.62 1270915.12 731845.75 797797.81 UMP 12188.63 1955.03 125464.12 268809.84 157063.05 122256.96 152800.42 352724.53 184851.38 171810.83 809015.94 241657.8 509353.28 57638.48 17745.6 23349.65 27196.91 22537.54 65832.86 29763.19 21639.21 16390.34 15596.04 10575.81 7998.86 43375.11 69064.66 47226.81 46162.14 30562.54 29221.85 89084.4 41645.59 135890.67 309277.03 344465.88 120168.9 240309.17 uracil 11414.65 1560.6 738577 3272005 2354998 266186.22 1230825.88 1165796.12 983079.19 3214670.75 3435790.25 1928065 1734854.38 558280 1476083.38 3126575.75 2141518.75 2330767.25 5410650 3372781.25 546722.44 1171576.62 579735.94 420379.22 690108.69 2369146.25 1823693.62 1973272.12 1847075.38 2765033 1290937.38 2160115.25 1832876.5 2493239.25 2214157 3370606 1831275.38 1962475.62 uridine 1544.26 472.16 4966832 22749466 16842160 1605160 6410234.5 6909948.5 6281578.5 22517290 22167528 12823736 9390347 2952863.75 6233239.5 18909400 12864635 13665536 39020196 23258470 2068777.38 4552488 2428592.75 1397227.88 2535473 13813607 8866219 10143572 8644861 12074984 4787726.5 12975608 7651842.5 10960132 13012805 20611438 8631873 11725057 Urocanic acid 7713.48 27229.26 176772.05 478577.62 170729.25 517211.59 168729.67 223663.25 143432.88 263507.5 500809.03 202115.83 513551.66 164102.06 204668.14 278586.34 265964.06 214341.38 537617.12 659526.56 631653.94 267482.47 422445.53 150818.52 241831.69 341179.62 421756.16 227681.36 252698.62 669750.88 141463.17 215917.7 185569.83 226978.3 104679.16 279313.5 64500.55 207232.38 Valeric acid 174291.83 602779.31 58991936 140930336 63427332 40108884 48822416 104966568 62485484 53612020 217538480 55790204 172081248 22839546 85364200 103594304 102293504 112734232 152006672 85760664 35864152 46553452 59395516 25411514 86051840 44840852 81899144 72322016 43933780 53552780 64751980 67268544 32008026 33333264 124074232 60038476 43706120 53308636 VaL-Gly 891.07 0 385529.5 308482.97 409595.41 440580.03 225773.06 556370.94 285920.47 489463.75 547696.94 411072.03 856626 223497.95 40690.47 115344.8 158626.98 118433.98 152327.14 104854.31 316954.38 181311.75 247087.56 197013.33 190501.17 263459.94 205527.55 205122.02 162419.91 132363.33 135267.47 309593.78 221179.5 171418.8 227687.2 307294.34 142869.14 205111.05 valine 7682.26 2780.3 3482683 5898270 7570396 3793875 2388347 5026212.5 1888321.62 4163938.25 8030322.5 2993046.75 17655990 2443804.5 845027.69 3206816 3271647.75 2297575 4710039.5 3506872 1062970.38 1237632.38 3021065.25 3759888 1147135 3281950.75 2527103.75 3271328.75 1400852.38 2220395.75 1452226 6593746 2356979.25 2741790.25 5010055.5 4318986 3490472 7786094.5 Val-Ser isomer 487.01 0 49606.71 123167.81 54626.34 41493.02 24776.21 66291.38 27558.37 47974 137826.98 37227.74 72822.37 15221.4 8948.76 24379.7 9990.61 10395.19 47703.58 24773.56 9488.01 16607.51 13884.66 8672.47 19919.96 44208.76 22975.01 22652.29 22290.9 7620.62 10701.99 13913.01 10697.82 20394.45 21430.43 18027.64 10237.81 18282.78 Vanilloylglycine 1498.06 1551.82 734124.06 727105.19 689129.31 668091.19 370175.66 613421.38 482723.5 630338.31 555951.94 608008.69 709939.5 431098.34 106376.38 236011.02 158441.95 267450.78 218547.27 297680.72 160236.67 160140.89 164823.17 88119.22 176060.64 342449.03 205869.81 205024.7 159855.69 178029.83 188432.42 273004.78 88821.23 92256.76 115241.9 181174.42 145089.34 165658.67 xanthine 2208.87 0 217045.38 1111041 172358.95 381074.72 186107.05 579520.56 224482.33 684212.44 2359374.25 425994.41 984742.81 223674.5 8693.87 108681.54 76954.21 72223.17 184492.64 153723.66 72700.43 80088.34 122040.12 46827.06 42042.16 199022.58 2197969.25 160859.67 337232.5 345288.62 46954.25 149219.3 4652593.5 503397.91 1196188.12 1014217.56 133129.23 231012.45 xanthosine 0 0 11775.88 29434.26 8830.11 23713.03 10106.07 9449.88 4690.19 90153.51 38529.68 26567.01 11986.28 6976.67 7845.6 29347.58 16903.44 24194.31 50584.16 37203.72 20340.31 12661.93 4408.5 1493.22 5005.6 40924.48 42420.75 17764.97 13658.37 41210.98 2862.28 33115.46 19095.48 22858.9 13886.8 81479.17 8635.4 26172.13 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name C18:2 C18:1 (10S)-Juvenile hormone III acid diol isomer (17alpha-23S)-Epoxy-28-29-dihydroxy-27-norlanost-8-ene-3-24-dione (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate (R)-(+)-2-Pyrrolidone-5-carboxylic acid (S)-N-(4-5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine [6]-Gingerdiol 3-5-diacetate isomer 1-(4-Hydroxyphenyl)piperidin-2-one 1_25-Dihydroxyvitamin D3-26_23-lactone 1_6-anhydro-b-D-Glucose 11(R)-HETE isomer 16alpha-Hydroxyprednisolone isomer 1-Aminocyclopropane-1-carboxylic acid 1-Aminoproline 1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer 2_2'-(3-methylcyclohexane-1_1-diyl)diacetic acid 2_3-Dihydroxybenzoic acid 2_4-diamino-6-nitrotoluene isomer 2_4-Dinitrophenylhydrazine isomer 2-Amino-3_7-dideoxy-D-threo-hept-6-ulosonic acid 2-Aminobutyric acid 2-aminohexadecanoic acid 2-Dehydro-D-xylonate isomer 2-dehydrogluconate 2-Deoxyglucose 2-Ethylbutyraldehyde isomer 2-Hydroxy-5-oxo-L-proline isomer 2-Hydroxydecanedioic acid 2-hydroxyglutarate 2-hydroxymexiletine 2-Hydroxypyridine isomer 2-Hydroxyvaleric acid 2-Isopropylmalic acid 2-keto-isocaproate 2-keto-isovalerate 2-Methylbutyroylcarnitine 2-Nonenoic acid isomer 2-O-Ethyl ascorbic acid isomer 2-O-Methylascorbic acid 2-Oxoadipic acid 2-Phenylethanol glucuronide 2-Pyridylacetic acid 3 Hydroxycoumarin isomer 3-(3-Methoxyphenyl)propionic acid 3-(Hexane-1-sulfinyl)-N-N-bis(2-hydroxyethyl)prop-2-enamide isomer 3_4-Dihydroxyphenylglycol O-sulfate 3_4-Dimethoxyphenylacetic acid 3alpha-Hydroxyoreadone isomer 3-Dehydro-2-deoxyecdysone 3-Dehydrocholate 3-Furoic acid 3-Hydroxyanthranilic acid 3-hydroxybutyrate 3-Hydroxymelatonin 3-Hydroxypropionic Acid 3-Indolebutyric acid 3-Isopropylmalic acid isomer 3-Methylglutaconic Acid 3-Methyl-L-histidine isomer 3-Nitro-L- tyrosine 3-O-alpha-D-Glucopyranuronosyl-D-xylose 3-Phenylpropionate 3-Ureidopropionic acid 4-Acetamidobutyric acid 4-Aminoisophthalic acid 4-Ethylphenol 4-Ethylphenyl sulfate 4-formyl Indole 4-hydroxybutyrate 4-Hydroxy-L-phenylglycine 4-hydroxyphenylacetate 4-Methyleneglutamic acid isomer 4-methylene-glutamine 4-Methylene-L-glutamine isomer 4-Methylvaleric acid 4-Pyridoxic acid 5_6-Dihydrouridine 5_6-Dihydroxyprostaglandin F1a 5-aminovaleric acid 5'-Carboxy-alpha-chromanol 5-hydroxyindole-3-acetic acid 5-Keto-D-gluconic acid 5-L-Glutamyl-L-alanine isomer 5-L-Hydroxytryptophan 5-Methoxytryptophan 6-Aminopenicillanate 6-Deoxohomodolichosterone 7-Ethoxycoumarin isomer 7-methylguanosine 7-Sulfocholic acid Acetylglycine Acetyl-N-(2-sulfoethyl)-L-alpha-glutamine Achalensolide adenine Adipic acid isomer Adonitol Adynerin isomer a-ketoglutarate Ala Ser Ala Thr Gln alanine alpha-Ketoglutaramate Aminoadipic acid aminohydroxyphenylalanine isomer Aminolevulinic acid AMP anthranilate Apigenin 7-sulfate Arabinonic acid isomer arachidoyl carnitine C20:0 isomer Arg Thr Arg Asn isomer arginine Arteether isomer Ascorbate 2-sulfate isomer Asp Gly asparagine Asparaginyl-Hydroxyproline isomer Asparagoside A isomer aspartate Aspartylhydroxyproline aspartyltaurine athyriol isomer Azadirone isomer Benozic acid Benzoic acid isomer Benzyl b-L-arabinopyranoside BICINE biotin C11:0(Undecanoic acid) C14:0(Myristic acid) C14:2 C15:0 C15:1 C16:0 C16:1 C16:2 C17:0 C17:1 C17:2 C18:0 C18:4 C19:0 C19:1 C19:2 C19:3 C20:0(Arachidic acid) C20:1 C20:2 C20:3 C20:4 C20:5 C21:0 C21:1 C21:2 C21:3 C21:4 C22:1 C22:2 C22:3 C22:4 C22:5 C22:6 C23:0 C23:1 C23:2 C24:0(Lignoceric acid) C24:1 C24:2 C24:3 C24:4 C24:5 C24:6 C25:0 C25:1 C25:2 C25:3 C26:0(Cerotic acid) C26:1 C26:2 C26:3 C26:4 C26:5 C26:6 Capryloyl glycine Carnosic acid isomer Castanospermine isomer Catechol Chenodeoxycholic acid Cholesteryl sulfate cholic acid Chondroitin isomer Cincassiol B isomer Cinnamic acid Citronellyl propionate isomer Corey PG-Lactone Diol isomer Corosolic acid isomer Corticosterone Cortisol 21-acetate isomer cresol Curlone isomer cyclic AMP Cyclic-ADP-ribose Cystathionine ketimine isomer Cysteine S-sulfate cytidine D-(+)-Glucuronic acid-lactone D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose DAG(34:1) DAG(34:2) DAG(39:6) Dehydrocholic acid dehydroretinal isomer De-O-methylsterigmatocystin deoxyguanosine deoxyinosine deoxyuridine D-Galactonic acid DiHETE isomer Dihydroroseoside isomer Dihydrothymine isomer Dihydrouracil dihydroxycholesterol Dimethylformamide Dimethylmalonic acid DL-4-Hydroxy-3-methoxymandelic acid Docosyl 4-hydroxybenzoate isomer Dopamine D-Phenyllactic acid D-phospho-L-serine Ecgonine Enilconazole epsilon-(gamma-Glutamyl)-lysine Esculentic acid isomer Ethyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate isomer Ethyl glucuronide Ethylmethylmaleimide isomer Etiprednol isomer Fasciculol C isomer FMN Fructoselysine Fructosyl-glycine fumarate Fumarylacetoacetate Galacturonic acid gamma-D-Glutamylglycine Gamma-Glu-Leu gamma-Glutamyltyrosine Ganoderic acid isomer Gelcohol Gibberellin A14 isomer Ginsenoside Rh3 isomer glucono-lactone glucosamine Glucose glucose-6-phosphate Glucosyl (2E-6E-10x)-10-11-dihydroxy-2-6-farnesadienoate Glu-Gly isomer Glu-Phe Glutaconic acid glutamate glutamine Glutamylaspartic acid Glutaurine Glu-Val glycerate Glycerol 3-phosphate Glycerophosphoglycerol Glycerylphosphorylethanolamine glycine glycocholic acid Glycolic acid Gly-His Glyoxylic acid Gly-Phe Guaiacol guanine Guanosine Gynocardin isomer Hecogenin acetate isomer 2 Hematoporphyrin hexadecadienoyl carnitine C16:2 isomer 1 Hexanoyl Glycine Hexosal isomer Homobaldrinal isomer homocysteic acid Homogentisic acid Hydrogen iodide Hydroquinone Hydroxy Hippuric Acid Hydroxybutyrylcarnitine Hydroxyhexanoycarnitine Hydroxy-methoxycinnamic acid Hydroxymethylphosphonate Hydroxyphenyllactic acid hydroxyphenylpyruvate Hydroxyprolyl-Valine hydroxyvalerylglycine Idebenone isomer Imidazoleacetic acid ribotide isomer Indican isomer Indole Indole-3-acetamide isomer Indole-3-acetic acid Indole-3-carboxylic acid Indole-3-propionic acid Indole-3-pyruvic acid Indole-5_6-quinone Indoleacetic acid Indolelactic acid inosine Inositol cyclic phosphate isomer 1 Isethionate Isoalantolactone isoglutamine Isoliquiritigenin isomer Isovaleric acid Isovalerylglycine Isovalerylglycine isomer Kynurenic acid lactate Laurate L-Cysteic acid L-Dopa Leu-Ala isomer Leu-Arg leucine Leucinic acid Leu-Gly Leu-Ser isomer Leu-Tyr Leu-Val isomer Lithocholic acid L-Leucyl-L- Alanine L-Menthyl acetoacetate isomer L-Rhamnose L-Threonic acid Lys-Asp lysine LysoPE(20:1) LysoPE(22:4) LysoPG(18:0) LysoPI(16:0) Lys-Val Macrocarpal C isomer Maesol isomer malate Maleylacetate Melibiouronic acid Mescaline isomer methionine Methyl beta-glucuronide isomer Methyl farnesoate isomer Methyl pantothenate isomer Methylglucoside Methylglucoside isomer Methylsuccinic acid Methylsynephrine isomer Momordicilin isomer Muramic acid Muramicitol isomer Myristoleic acid C14:1 N5-methyl-L-glutamine N6-Galacturonyl-L-lysine isomer N-Acetylasparagine N-acetyl-aspartate N-Acetyl-D-fucosamine N-Acetyl-glucosamine N-acetyl-glucosamine-6-Phosphate N-acetyl-glutamate N-acetyl-glutamine N-acetyl-L-2-aminoadipate N-Acetyl-L-alanine N-Acetyl-L-citrulline N-Acetylproline N-Acetylserine N-Acetylthreonine N-acetyl-trp N-acetyl-tyr N-carbamoyl-asp (Ureidosuccinic acid) N-Carboxyethyl-g-aminobutyric acid N-Decanoylglycine Nelarabine Neosolaspigenin isomer Neuraminic acid N-Formyl-L-aspartate N-Formyl-L-methionine N-Gluconyl ethanolamine isomer N-Heptanoylglycine Nicotinamide riboside nicotinate N-Lactoylleucine N-Methyl-a-aminoisobutyric acid N-Methylanthranilic acid N-Methylanthranilic acid isomer N-Nitroso-3-hydroxypyrrolidine Norepinephrine N-Propionylglycine Oleandolide isomer oleanolic acid 3-O-beta-D-glucosiduronic acid O-Phospho-4-hydroxy-L-threonine ophthalmic acid O-Succinyl-L-homoserine O-Succinyl-L-homoserine isomer Oxalic acid Oxoadipic acid isomer p-Acetaminobenzaldehyde isomer Palythinol isomer p-aminobenzoate Pantetheine Pantothenic Acid Pantothenic Acid isomer PE(16:1/16:0) PE(16:1/16:1) PE(18:0/18:2) PE(39:3) PE(P-38:6) Perfluorooctanesulfonic acid PG (22:6/18:3) PG(16:0/18:2) PG(16:1/16:0) PG(18:0/18:2) PG(18:1/16:0) PG(18:1/22:6) PG(18:2/18:2) PG(18:2/22:6) Phenyl glucuronide Phenylacetic acid phenylalanine Phenylethanolamine Phenylpropionylglycine phenylpyruvate Phorbol isomer p-hydroxyphenylacetylglycine isomer phytosphingosine PI(20:4/18:0) PI(34:0) Pimelic acid Pipecolic acid isomer Plumbagin Podecdysone B isomer Podophyllotoxone isomer Pregnenolone acetate isomer Pro-Asn isomer Pro-Glu proline Propenoyl carnitine C3:1 propenoyl carnitine isomer 2 Propionyl-L-carnitine isomer 1 prostaglandin E2 Prostaglandin E3 isomer 1 Pro-Tyr Pterine Pubescenol isomer Pyridoxamine isomer pyridoxine Pyroglutamic acid Pyruvaldehyde pyruvate Quadrone Quinaldic acid quinolinate Raffinose Retinol isomer Ribose ribose isomer 2 Ribothymidine Ribothymidine isomer Rubrosterone isomer Salsolinol isomer Salvigenin isomer Sebacic acid Sepiapterin Ser Thr Glu isomer serine sn-glycero-3-phospho-1-Inositol sorbitol sphingosine(d18:1) Stoloniferone C isomer Suberyl Glycine Suberylglycine isomer succinate sulfate Sulfoglycolithocholate Sulfoglycolithocholate isomer Sulfoglycolithocholate isomer 2 Synephrine taurine Taurocholic acid Taurocholic acid isomer Taurodehydrocholic acid Taurodeoxycholic acid Taurolithocholic acid tetradecenoylcarnitine isomer 1 Tetrahydrocortisone threonine Thr-Ser thymidine Tiglic acid trans-4-Hydroxycyclohexylacetic acid trans-Cinnamate Traumatic Acid trehalose-6-Phosphate Tricarballylic acid Tridecanoic acid Trihydroxycoprostanoic acid tryptophan Tuberonic acid isomer tyrosine Tyrosol 4-sulfate UDP-D-glucose UDP-glucosamine UDP-N-acetyl-glucosamine UMP uracil uridine Urocanic acid Valeric acid VaL-Gly valine Val-Ser isomer Vanilloylglycine xanthine xanthosine METABOLITES_END #END