#METABOLOMICS WORKBENCH boryana_ptrva_20240116_204541 DATATRACK_ID:4580 STUDY_ID:ST003084 ANALYSIS_ID:AN005043 VERSION 1 CREATED_ON 02-16-2024 #PROJECT PR:PROJECT_TITLE Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation PR:PROJECT_SUMMARY The embryonic cerebrospinal fluid (eCSF) is critical for the developing central PR:PROJECT_SUMMARY nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes PR:PROJECT_SUMMARY in eCSF composition due to inflammation can impact brain function. We recently PR:PROJECT_SUMMARY identified an abnormal cytokine signature in eCSF following maternal immune PR:PROJECT_SUMMARY activation (MIA), a mouse model of autism spectrum disorder (ASD). We PR:PROJECT_SUMMARY hypothesized that MIA leads to other alterations in eCSF composition and PR:PROJECT_SUMMARY employed untargeted metabolomics to profile changes in the eCSF metabolome in PR:PROJECT_SUMMARY mice after inducing MIA with polyI:C. We report these data here as a resource, PR:PROJECT_SUMMARY including a comprehensive MS1 and MS2 reference dataset, and present additional PR:PROJECT_SUMMARY datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental PR:PROJECT_SUMMARY time points (E12.5 and E14.5). Targeted metabolomics further validated changes PR:PROJECT_SUMMARY in eCSF upon MIA. We show a significant elevation of glucocorticoids and PR:PROJECT_SUMMARY kynurenine pathway related metabolites. Both pathways are relevant for PR:PROJECT_SUMMARY suppressing inflammation or could be informative as disease biomarkers. Our PR:PROJECT_SUMMARY resource should inform future mechanistic studies regarding the etiology of MIA PR:PROJECT_SUMMARY neuropathology and roles and contributions of eCSF metabolites to brain PR:PROJECT_SUMMARY development. PR:INSTITUTE Boston Childrens Hospital PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 PR:DOI http://dx.doi.org/10.21228/M8ST6K #STUDY ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 6) ST:STUDY_SUMMARY Untargeted MS analysis of embryonic CSF at E12.5, 2.5 hours after PolyI:C or ST:STUDY_SUMMARY saline injection into the mother. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS Enders 1116.2 300 Longwood Ave ST:EMAIL Boryana.Petrova@childrens.harvard.edu ST:PHONE 6179197352 ST:SUBMIT_DATE 2024-01-16 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP968; Sample source information=embryonic CSF 6 SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP964; Sample source information=embryonic CSF 2 SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP966; Sample source information=embryonic CSF 4 SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP963; Sample source information=embryonic CSF 1 SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP965; Sample source information=embryonic CSF 3 SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP967; Sample source information=embryonic CSF 5 SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP969; Sample source information=embryonic CSF 7 SUBJECT_SAMPLE_FACTORS - 1 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP970; Sample source information=mock tube SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP971; Sample source information=mock tube SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP972; Sample source information=mock tube #COLLECTION CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum CO:COLLECTION_SUMMARY access to food and water. CSF, eCSF, was collected from the cisterna magna of CO:COLLECTION_SUMMARY the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to CO:COLLECTION_SUMMARY remove any tissue debris. CSF samples were kept on ice and analyzed the same day CO:COLLECTION_SUMMARY as collection. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY For polyI:C experiments: Pregnant female mice were injected intraperitoneally TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich) TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5. TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in SP:SAMPLEPREP_SUMMARY 200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled SP:SAMPLEPREP_SUMMARY internal standards (17 amino acids and reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was SP:SAMPLEPREP_SUMMARY extracted per condition using the previously described buffer quantity, and the SP:SAMPLEPREP_SUMMARY flash frozen liver chunks were extracted in 300uL of the previously described SP:SAMPLEPREP_SUMMARY buffer. After centrifugation for 10min. at maximum speed on a benchtop SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using SP:SAMPLEPREP_SUMMARY a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication. SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in SP:SAMPLEPREP_SUMMARY LC-MS microvials. Serum followed the same protocol, except that an additional SP:SAMPLEPREP_SUMMARY 20-minute centrifugation was administered, and homogenization for 5 minutes. SP:SAMPLEPREP_SUMMARY Final LCMS water reconstitution values for tissue type were 50uL (maternal and SP:SAMPLEPREP_SUMMARY embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample SP:SAMPLEPREP_SUMMARY was pooled and serially diluted 3 and 10-fold to be used as quality controls SP:SAMPLEPREP_SUMMARY throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of SP:SAMPLEPREP_SUMMARY reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm SP:SAMPLEPREP_SUMMARY (5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate SP:SAMPLEPREP_SUMMARY 3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was SP:SAMPLEPREP_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was SP:SAMPLEPREP_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were: SP:SAMPLEPREP_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 SP:SAMPLEPREP_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 25 °C SP:SAMPLEPREP_SUMMARY and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop SP:SAMPLEPREP_SUMMARY orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe SP:SAMPLEPREP_SUMMARY and was performed in a range of m/z= 70–1000, with the resolution set at SP:SAMPLEPREP_SUMMARY 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20 SP:SAMPLEPREP_SUMMARY msec. For tSIM scans, the resolution was set at 70,000, the AGC target was SP:SAMPLEPREP_SUMMARY 1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites SP:SAMPLEPREP_SUMMARY was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass SP:SAMPLEPREP_SUMMARY tolerance and referencing an in-house library of chemical standards. Pooled SP:SAMPLEPREP_SUMMARY samples and fractional dilutions were prepared as quality controls and only SP:SAMPLEPREP_SUMMARY those metabolites were taken for further analysis, for which the correlation SP:SAMPLEPREP_SUMMARY between the dilution factor and the peak area was >0.95 (high confidence SP:SAMPLEPREP_SUMMARY metabolites). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:COLUMN_TEMPERATURE 25 CH:FLOW_GRADIENT 0-20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B. CH:FLOW_RATE 0.150mL/minute CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE BCH_Kanarek_Lab_protocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags" MS:MS_COMMENTS key and explanation MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples 10 8 9 4 5 6 7 1 2 3 Factors Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Maternal Treatment (injection):saline | Collection Timepoint:2.5h Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock tube | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- 13-KODE 2450893.5380 2203430.0340 1953541.4300 2401428.2610 1958403.6890 1791345.6440 1498875.1820 83307.1243 121299.7021 60548.0087 16-Oxohexadecanoic acid 3006134.1260 2780665.8270 2352352.3770 2605018.7480 2698086.8130 2262646.6840 2198950.9290 101055.0559 233251.7875 73447.2886 1-(sn-glycero-3-phospho)-1D-myo-inositol 11395962.6500 10730026.2400 10934345.9300 10083389.3200 11092772.5900 11245610.8900 12307488.7200 278873.0983 273647.9689 270606.8107 "2_4-Diacetamido-2_4_6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 12934270.6400 13501762.3700 15725868.8200 12878223.9900 13628920.0600 16339303.6400 16470163.0300 1421799.9040 1216084.0000 1761563.7520 "2alpha-(Hydroxymethyl)-5alpha-androstane-3beta_17beta-diol" 3651553.1920 3677655.4310 3412432.2860 2939603.1910 3377901.4890 3059937.4030 2441891.5530 89046.5708 129656.6482 64719.4653 2-Furoic acid 272751095.9000 262557851.6000 266808711.7000 239556386.6000 283502820.5000 299720429.6000 320263379.5000 27114064.8400 26696311.9900 29142772.3700 2-Heptadecanone 1126714.1710 1592115.4120 1321385.4410 1086629.8710 1475528.8470 1124826.4720 1021425.2140 90244.5587 131400.9837 65590.1685 2-Pentadecanone 5390188.1130 7449413.2210 6827754.2010 5649842.7580 6977611.4570 5041548.6120 4491651.1980 84301.0314 122746.8849 61270.3850 (2-Pyridinyloxy)methanesulfonic acid 13100665.5300 14510791.7400 15847706.4300 16951819.7500 16868412.9000 23136934.9400 17775159.3200 460435.5181 486769.2918 502090.7394 (2R)-2-Hydroxypentanoic acid 120852151.3000 136250732.1000 128500457.6000 142432347.0000 111714561.9000 153548098.8000 185961600.0000 943702.2155 997675.5508 3447085.1670 (2S)-2-Hydroxytetradecanoic acid 1946224.1860 1907307.7920 1685399.2020 1807322.9410 1859117.1120 1508068.4890 1703830.9740 98535.8541 119722.9860 93734.6938 3-hydroxyisobutyric_acid 804454635.8000 574390569.1000 291259523.1000 764795766.9000 278695470.5000 333537964.4000 1529938725.0000 10025529.0300 10064172.6200 9553856.0040 3-methyl-2-oxopentanoic_acid 108232453.9000 179127946.6000 134302859.2000 121549176.2000 157621404.7000 151767040.8000 204372012.6000 5490606.4820 3184614.4090 4110164.2240 3-Phenyllactic acid 35803206.4300 28490648.4800 29013586.8000 23875757.9800 24579213.1200 29787110.9300 32498954.2900 566236.9709 500850.8768 530872.6437 4-Dodecylbenzenesulfonic acid 10247997.0100 10567418.2200 10662823.8200 8002226.8580 17653750.5900 7946757.6780 63789608.5600 396998.7192 3052906.3480 5663870.8140 4-Ethylguaiacol 3272361.5660 3241517.6500 3283464.2800 3633614.9620 2827262.8310 3860396.4370 4858241.7660 182968.2558 174322.7600 155367.5130 4-phenolsulfonic acid 29086680.6300 172799824.1000 235252351.8000 33262326.4900 47897072.9600 111117685.2000 174507823.5000 186519.5388 213023.1929 737067.0856 4-tert-Octylphenol monoethoxylate 4770166.5880 3923260.1820 4157124.6730 6714467.8640 4068526.2290 3466263.5700 2210044.0960 79323.0376 115498.6553 57652.3558 5^-dehydroadenosine 3435453.7620 3530029.4060 3619074.1190 3510372.8510 3663298.5670 3501598.1820 1838316.3840 392982.3618 334316.1946 113250.0403 5^-xanthylic acid 7893185.6990 8448613.8460 9703758.3730 11331115.5400 10391337.6500 9310655.2250 8078365.7780 168590.9420 164374.7221 163295.5400 acetylaspartate 87346875.5600 76227295.7400 80073452.7100 114478964.6000 85545153.2900 79318101.4300 76810387.1800 2501707.6280 1653059.8200 2590481.5910 Acetylcarnitine 15724738.3700 19796620.5900 22214019.5000 14561784.3100 17359097.5300 22318728.1300 26393263.0000 537327.7893 511938.3296 456271.9467 acetylglycine 40924745.9300 45810961.7900 28051585.5500 41813986.7800 55935083.7000 44932580.5200 67233543.5200 7299980.4250 6465133.6600 7490589.4910 afegostat 33764205.3300 27736620.4100 31237628.5500 27103767.4300 29165488.9700 28119002.5100 32079358.5200 191518.7266 193686.1374 192302.7269 ALA-GLU (1) 16893145.0500 17181629.3700 19467284.0600 16287274.4200 18483685.3700 21234127.0200 21017077.5700 569149.9065 533906.2250 531691.5374 ALA-GLU (2) 4908916.8910 4775950.1550 3642463.4180 3721910.3820 3751271.7160 4664806.7140 5081712.3530 153995.7070 197287.8742 141033.6250 alanine 271508428.0000 312469703.1000 308189292.9000 276272982.2000 288862172.7000 286944054.8000 318767849.0000 13919967.1900 12943294.6400 8627778.0250 allophanic acid 52338708.1900 95499542.8800 98847226.7300 84778374.2300 80933160.9300 97214132.8100 98475819.4400 328599.2738 367262.5076 342998.7551 anthopleurine 24679507.4800 16511734.3800 17544984.0300 11861410.9400 17018548.8400 18173060.2000 19362506.2600 517352.6803 562575.8728 548316.7294 Arachidonic acid 34547688.6400 34330175.5200 37872838.8400 44868946.8500 33953034.9500 28731391.9600 21528220.4900 98433.5700 143324.6293 71541.9803 arginine 568583632.6000 580236065.2000 656947399.4000 593745669.4000 733904172.4000 674929845.2000 708942303.7000 161960.1405 217486.5897 167723.3684 argininosuccinate 9604108.7990 10797159.3900 11637458.5200 10490532.7200 11337033.0900 11389411.1200 12792952.4800 827827.2285 764315.4134 817765.1459 ascorbic acid 2-sulfate 40571412.3400 46617986.1600 43265918.4100 56049162.6800 56357043.6100 47793869.6100 53100904.7600 127668.3947 132518.1818 123731.3558 asparagine 78742357.9000 60504357.0900 72450616.0700 86587933.1700 81720647.1300 68048407.7200 80367588.9800 333493.0697 293857.8862 322313.4092 Aspartame 20415200.6300 13679492.7200 15218163.2700 14723204.8300 16040173.5900 14992139.5800 16803057.2000 374987.0683 392823.6299 364452.1097 asymmetric dimethylarginine (ADMA) 20449342.6800 19120930.8100 20431441.0800 15993724.7900 19370966.1400 17379055.1600 21239653.4300 900106.0640 849337.4013 862278.3272 betaine 124110134.1000 94770479.8900 97897355.3100 70232568.7100 92588172.2600 93878121.0600 100297843.0000 7139209.6060 5601283.9390 2377415.6180 Bufanolide 2044086.4650 2296411.4550 2157599.0940 1947065.6910 2023844.3700 2178128.3450 1516399.2930 83282.2353 121263.4623 60529.9192 C10 H12 N2 O8 12609862.8100 12430284.3800 11925746.5200 10037069.8300 12736142.2100 13556356.0800 12599552.2900 1806740.4850 1545328.6990 1725357.2750 C10 H17 Cl N4 O2 P2 9612080.3730 8997341.8910 10131405.8000 6655456.3310 7075434.8290 9642070.2750 9256954.5390 128933.1067 127478.3182 115934.7141 C10 H19 O2 P S 7627275.2120 6893640.9070 6957443.0910 4993081.1280 8243409.5920 8123660.5330 9048338.3890 186502.7704 185836.7600 168997.1322 C10 H23 N7 O P2 S 90998984.4000 109358249.2000 114614293.2000 99289866.8700 107722419.9000 106833727.5000 103426853.7000 2438422.8450 2074554.4810 2096221.1380 C10 H30 N10 S2 761008.7899 644187.2773 2067840.5030 707539.0083 979773.6674 1462592.1910 1054400.1410 71882.4873 104664.8095 52244.5289 C11 H14 O2 P2 S2 7055303.8280 4868629.3490 5748634.9820 5632079.3510 7116353.0020 7086553.8560 8610471.6480 271853.3086 305335.6664 247510.6372 C11 H20 Br N7 P2 10989962.8900 11863936.6200 11379855.9000 9425083.3110 10205350.8600 9856654.1140 14531128.6400 116359.3952 120422.6170 126857.3281 C11 H22 N2 O9 11575517.4800 6290584.0620 9492217.3460 16205760.0300 16999660.9800 12600052.8800 9687159.3730 385518.0921 333571.1170 386353.3973 C11 H25 N8 P 871473.3541 1139819.0280 1918953.2790 786896.9123 1403601.6490 1733446.5940 2650506.9890 193753.1916 187127.7718 166550.5858 C12 H14 O13 15368536.0500 19417883.3600 17709171.5000 18956051.1300 16344018.0500 12529903.1700 15198261.0700 1273875.2190 1141101.5760 2809745.7510 C12 H21 N O9 44100682.3800 49111200.8400 51755487.7300 50267842.0200 50389897.6600 54724237.4300 50939182.7200 876809.6009 806676.3094 849168.3428 C12 H28 N10 O S2 2191537.1570 2640564.0010 1769746.1190 2453128.0750 2500215.9990 2389454.0350 1311824.3280 68131.9340 62217.6303 63712.5604 C12 H28 N8 O4 12943444.3600 14482995.5500 17064114.8100 15224343.1800 19402052.7600 17225082.6100 18676928.3600 79388.5520 75002.4405 73652.5990 C12 H28 N9 O3 P3 S2 4932965.4350 3899421.4260 4725753.9340 2511260.1530 4155281.5220 6274130.5290 6529316.3850 451144.3899 463870.6108 489428.5801 C12 H31 N4 O P 4092724.9910 3419227.0590 3358311.0710 3425068.3690 3339260.3410 2502398.6900 7745932.4450 93397.5958 135991.9772 67881.8107 C12 H31 N8 O8 P 1498223.9380 1722557.8050 1909902.8420 1509808.1960 1845190.9800 1616355.5810 1658074.7720 109838.3005 113027.7833 96092.6286 C12 H32 N6 S 2895001.1620 2714031.2600 2737227.6340 2338133.2090 2553572.6140 2414804.4210 1674076.8720 86912.8001 126549.7620 63168.6307 C13 H28 N6 S 1203351.5680 1231192.0800 1160302.7820 1302798.8510 1270202.7280 1161747.9870 854443.4555 90268.4621 111727.4243 62805.3477 C13 H8 N2 O14 P2 5306036.6020 5623068.8790 5725621.0740 4955937.0740 5530589.8150 6292499.7120 5913031.2650 187908.2715 186807.1325 184940.3595 C14 H19 N5 O6 21192260.0100 25860766.4600 27189481.9300 25384077.8600 25578153.4100 26340783.3800 24401412.0300 366978.0259 395793.0347 419070.3662 C14 H23 N O10 16407724.4600 17460258.8700 17825621.9100 15735683.0900 17767012.3000 17343496.3700 17648889.4900 442159.1447 476877.3532 504923.4057 C14 H31 N4 O P 2641325.7240 2454778.6030 2353574.5560 2628122.0900 2536599.6330 2326812.6160 1905891.8760 95627.7253 139239.1669 69502.6792 C14 H32 O3 P2 1632120.6700 1576192.3860 3653857.6020 1148815.1450 2015972.5090 2997272.4600 2459943.3960 86833.6772 126434.5549 64772.8014 C14 H33 N4 O2 P 4387091.9640 4595205.6800 4677341.8560 4461402.6470 4408970.8380 3601596.9040 2778959.5300 94654.5044 137822.1045 68795.3378 C14 H8 N4 O9 S 22990268.0000 21217616.6100 19134687.9900 17083211.2900 19708953.5300 21298431.2100 27220066.2600 177378.6346 190199.1855 165403.8973 C15 H14 N6 O2 15643257.7000 9787284.9970 10441266.9100 10027362.3500 10548854.7300 10220086.0300 11117023.9800 563835.8842 634833.8774 624101.2288 C15 H19 N2 O6 P 35337973.8300 19981474.9300 24988440.1500 48622149.2900 55699193.4800 47935380.6900 29146792.4800 1129375.0970 1111863.3580 1078223.8850 C15 H34 N6 O S 1904800.0720 2006286.5770 1133739.2080 1636795.3850 1511936.5380 1453974.5520 1274668.7060 83603.9230 121731.8572 60763.7234 C15 H36 N6 O S 2341910.0890 2458589.6440 2482791.5470 2113972.9200 2285505.6070 2134541.7710 1401108.3500 90945.7391 132421.9406 66099.7898 C16 H21 Cl N10 O S 1397411.0090 1840670.6320 1723307.7810 758968.7154 1710977.7040 1317575.0490 938711.6646 233797.1554 334939.0581 522501.0349 C16 H26 O3 S 3751855.8110 3281571.7410 3574185.3530 3353525.2150 7159478.5700 2498886.4880 21988096.8900 181718.1531 137028.0630 272490.0988 C16 H27 N O13 44946020.6300 50275142.1600 53256796.5400 49795166.1500 49696808.1400 55722854.6800 51182026.9000 720781.1938 742216.3913 818147.2534 C16 H31 N O3 3214695.1090 4196037.5130 3952740.9070 3864696.6020 3340776.3590 3057953.9120 2251179.1350 86774.8876 126348.9539 63068.3953 C16 H33 N4 O2 P 2010265.6870 2006286.5770 1664179.6930 1487217.7510 1456913.6150 1477238.9270 1146671.7830 92738.5347 135032.3484 67402.8020 C16 H35 O12 P 8293448.0880 8709691.9860 9658451.8600 8924871.0970 9702236.6810 9525794.7140 8771003.9560 475848.0092 515234.5803 534421.0311 C17 H28 O3 S 10767377.6800 9224698.1680 10825687.6600 8406090.8780 16718310.7600 8322764.7270 62283104.6500 1367734.0760 2033015.4100 4085141.7990 C17 H38 N6 O3 S 11807783.6500 861712.6408 1435325.5970 3360842.7110 1868251.3340 1484817.7780 3310571.0360 314859.3897 286955.0035 267362.8826 C17 H39 N9 O10 1011035.5650 2033496.7170 899083.1866 2295851.1830 1724025.2010 1531580.6660 1119487.1030 93902.7471 136727.5049 68248.9570 C17 H3 N6 O P S2 9933743.8100 8352737.2270 7040271.7150 5548623.2250 6768703.1800 6235786.6520 9163845.3440 634598.5456 642851.4009 675448.9683 C18 H22 O16 P2 1103898.5440 767419.9369 899280.3914 1058036.0080 973354.1060 946185.5492 995597.5755 83597.8159 81387.6540 82811.9861 C18 H34 N2 O10 36896682.7900 48469900.4400 51628108.9900 45669294.1200 47919313.2200 48769977.5400 46729540.9000 1065221.9700 1052651.4180 1113127.7610 C19 H20 O3 P2 2631461.3350 2836914.7740 2554685.2630 2831034.1540 2617155.3610 2657251.0700 2911461.2160 103053.6433 105819.4902 103381.3101 C19 H32 O3 S 4259954.7640 4028954.6350 4698787.1970 3698524.2690 6915519.9270 4643989.8190 25102128.9900 280475.0466 723810.0815 741542.9926 C20 H49 N10 P3 8314500.8530 10036182.4800 12166830.1500 10804881.0400 14415776.6700 12364011.8500 13900584.6800 65844.7407 60043.4340 60406.4042 C21 H29 Cl O 3435941.7750 1995817.8000 2614895.7770 2987133.4290 4359335.6400 3883664.2210 3887491.4830 123741.7820 113492.8802 114015.8589 C21 H50 N8 O9 P2 924218.9266 1305715.6580 1382601.5580 1130760.2620 1487874.7500 1246936.1180 1263018.2460 74649.1690 70524.9021 69255.6442 C22 H24 N4 O 2414421.2540 5550520.8210 5665538.4000 1974773.5280 1585124.9340 1169798.1620 1670741.0080 167690.4990 165798.4000 150784.7795 C22 H30 N3 P 1976160.5930 2182436.3090 2100915.8850 1787293.1080 2080166.9260 2114670.4700 1618569.3300 85145.7672 123976.8661 61884.3429 C22 H42 N6 O2 S 2975862.8050 1656312.5490 1614600.3450 1195337.9810 1582656.2280 1485237.2370 1520633.1430 101673.7838 148042.5568 73896.9829 C22 H44 N5 O2 P 703939.0193 1659371.5090 1516831.5240 825688.2772 970668.6515 839881.7809 772353.4083 69980.6217 100812.6789 50862.2441 C24 H31 N5 O7 P2 11969463.7700 11921289.8000 14725371.5200 12010336.2400 12370505.9700 13942647.2300 11904480.5600 462714.6700 416433.6974 494912.5251 C25 H32 N4 O2 804550.7644 881806.2803 912063.5101 830018.4871 324653.8550 766273.1860 479048.0240 78144.2753 113782.3132 56795.6258 C27 H65 N10 O6 P3 623587.0607 863344.6434 1024928.4610 753005.3195 1156810.7910 828369.1294 1015517.7870 65300.9227 59547.5296 59907.5020 C28 H58 N O8 P3 808400.3109 1313843.4910 1580532.4980 250662.4774 1600078.1280 866596.5938 868830.9203 133993.0201 155489.4276 109812.2377 C28 H60 N10 O10 1990423.5790 2484883.0520 3397653.5360 2747127.9840 4074837.3670 3295828.3360 3887908.1230 58918.3012 53727.2544 54052.0425 C2 H2 N4 O13 P2 S2 7757347.3930 8358650.3220 9457243.4920 6486712.0160 7741397.2060 7507431.2920 7727106.7930 150557.2808 145438.8762 163098.3298 C2 H5 N4 O17 P3 S2 11939148.7200 12705046.7600 13818979.7000 10422896.1300 12367155.2000 11465192.2500 11862725.0600 164944.1366 159336.6308 178683.5751 C2 H Br N2 S2 5195325.1220 9844691.7620 9813018.7420 9719217.0310 12193828.8900 11467179.3200 11157570.4700 1060428.2160 1127721.8240 8014862.9010 C30 H38 N2 O3 3145036.3250 4434460.0300 8017767.2490 2227937.1050 4163890.4600 4257922.5060 4757088.2210 47557.1100 60298.1179 32021.2990 C30 H70 N7 O9 P 546384.3307 783989.5989 896672.7429 658718.3266 644069.3687 443781.9401 343489.2081 66429.7284 96725.2961 48281.4382 C31 H45 N3 P2 S 2209145.1960 5024075.7620 2656818.3090 4561773.2950 4949553.1880 3565743.1310 3241923.9750 97733.7699 142305.6824 71033.3624 C31 H46 N P3 1633012.9190 3278635.4070 2909747.1050 1637983.8790 2934306.5070 2082198.2180 1988504.9330 112784.7815 173804.4407 86756.2954 C3 H12 N5 O5 P S 13510388.2300 22013049.5800 22344003.1500 10784346.3900 13189693.1000 13934915.0700 14918653.0100 349309.8378 309636.4450 296556.5651 C3 H5 Cl N6 O4 3573048.2090 4561502.9510 5093696.3770 5619673.3790 5436258.0890 4906878.8180 3113438.9400 406296.1950 393534.1037 396695.9126 C40 H84 N O5 P3 939106.4215 1130828.6530 1292733.1840 623220.8943 919043.4166 1174294.9320 848291.2103 86961.5333 125275.0393 63204.0503 C4 H10 Cl N3 O2 18141321.8900 16290110.5400 16531857.6800 11676662.1500 17464310.1300 16930201.9200 20041343.4200 710359.3711 683852.9491 800699.4662 C4 H10 Cl O2 P S5 11707174.8800 10169005.7200 11560319.5900 12625526.7600 11545388.8000 9775065.1430 12354532.9100 146575.5497 146866.8430 136680.3124 C4 H9 Br O5 88548868.8500 99944030.5400 97354914.2000 103772738.0000 100800048.8000 101369967.8000 107126740.2000 4333319.1190 4399681.0890 4540715.8160 C5 H17 N10 O7 P3 2092633.3970 2200745.7030 2554640.4110 2089063.2830 1064886.6460 2030605.5830 1739392.8890 275735.8241 261980.2181 254536.1746 C5 H18 Br N7 O5 6248872.3140 6002920.6390 5712047.3040 5592354.5930 2675401.9190 5940700.8010 6766665.3120 162475.5071 168149.0843 162051.3268 C5 H9 O11 P 23614912.6900 23740842.3700 25476149.7900 22781651.2500 22991051.5100 23524518.7200 23008983.1600 381982.6125 379744.2015 375949.3986 C6 H11 N4 O3 P S 15652265.5300 19437572.5000 17830763.5500 22995967.8500 25379398.6000 27128716.6400 41966775.3400 284010.6808 273243.3720 268452.1240 C6 H12 N O11 P 24277693.3600 25196728.9700 26620375.4700 24302704.9500 24431612.3000 24020592.0100 24344118.3200 256475.7541 268067.4962 265088.3560 C6 H14 N7 O3 P 1373788.1380 2676586.7800 1575513.3660 1615213.8920 1889216.2150 2704254.9350 1071978.4880 90471.0531 424514.1420 172310.7609 C6 H22 N5 O13 P3 2746072.4640 3424087.3280 3601996.3080 3016911.2980 3441861.4510 3942845.5910 3212313.4730 421973.7389 1002732.6660 796037.5086 C6 H9 N O10 29129327.5600 35651754.7400 21877669.1300 32244612.3500 28912399.2100 37764052.7200 48210830.9400 420720.7900 592924.5876 1242790.7980 C7 H11 N4 O16 P3 1763560.6860 1926319.3300 2033877.6280 1359966.9890 1527159.8250 1380125.0660 1306169.8080 69031.1871 93772.6295 52334.6613 C7 H12 N2 O5 5951074.8360 5493730.9520 5599643.3880 5538812.4710 6092431.1670 6312301.3190 5644804.6160 191038.7971 201030.9762 201188.5428 C7 H15 N5 O P2 30744334.7600 38314264.1200 35682723.0900 36092302.6900 31670012.1900 32381168.9800 37999371.1500 927411.6348 1064823.9100 933517.8297 C7 H20 Br N5 O11 1407274.4090 1745061.4270 6296938.0220 5679326.2810 1451064.8300 1570128.4420 1577984.6130 145040.8231 147491.3579 149499.7585 C7 H20 N9 P S2 9863768.9800 12488993.0400 13465656.6300 10069393.9800 14554384.1500 14326247.7600 14581188.9100 651462.4889 611121.7348 608586.7508 C7 H6 N4 O7 S 80370837.2100 85469894.4500 85155693.9300 75809117.9900 74869817.5600 69887818.7000 90842945.7300 184667.9413 198015.3479 172201.1068 C7 H7 N4 O8 P 13791642.8100 14296306.0000 14802203.0500 12838540.8900 13497486.0700 12311958.4100 14137998.4200 113098.0569 112489.6311 112034.9211 C8 H12 N2 O9 S 17089943.6100 18729341.1800 18790695.2700 20152179.2700 21458922.4300 21678404.1900 25620614.0100 436961.6202 460919.5080 436038.6065 C8 H14 N9 O2 P S2 11266127.4800 12071982.3700 11291202.5900 9391262.8290 6673597.8710 6325639.5760 11432442.0700 471402.6190 488225.7996 511568.4449 C8 H15 N3 O9 5082891.4700 6895634.3090 4038438.0620 3677397.8200 5087286.3660 8386094.6840 9822502.8630 161739.7906 161162.2100 146558.4705 C8 H17 N5 O P2 21636492.5400 26446136.0600 25805967.5200 23098344.8600 25309940.1200 25743893.5200 26868175.2600 385218.7357 353291.0274 372154.9137 C8 H18 O6 6014831.0320 4973384.9180 5236435.1780 4065204.8790 5407612.7430 4657168.0270 5565982.1520 102491.1145 99650.5856 95151.4808 C8 H25 Br N8 O3 5339102.0490 5074180.0720 5747285.5750 5166328.2220 5789740.0170 6615942.4530 5300242.7480 515896.0768 498183.7356 549149.3582 C8 H25 N10 O2 P3 5460083.0380 6152867.7720 6377851.2510 4995203.8500 5552446.0470 7677549.4420 8163062.6950 395638.1199 400797.7409 430065.3957 C8 H9 Cl N2 O2 S 29038334.9900 17527868.3300 21415073.3500 21337830.1100 27307713.6700 32515031.8100 32853228.1900 237193.0616 209567.1891 201197.9898 C9 H15 N3 O6 6787904.6850 6448517.4760 7066197.2870 6730614.3530 7505171.5320 6600032.7820 7202776.6310 153388.3919 154068.2295 151946.5220 C9 H6 O10 S 16539438.9100 18155901.0600 14886936.0600 16412795.5400 12509764.0700 10025188.1100 17136902.5500 223036.4698 233361.4346 210306.9188 C9 H8 O11 S 30124319.8100 33041443.6600 30878060.7800 29538058.1500 23085923.5100 23302271.2800 31073309.3000 1784466.8960 2389491.9490 3960165.1700 C9 H9 N7 O8 4045978.0130 3499130.1640 3751455.5390 2461605.6300 4008648.4250 2618546.0070 5699565.1000 79401.5866 72921.6212 68765.1686 C H2 Br N8 P 1773000.0280 1456264.9580 1899982.6330 1850004.4070 1357617.0070 1947390.6360 1107501.7680 197878.5162 225344.1948 204829.0205 cis-aconitate 469159948.1000 361948490.6000 348864934.7000 312764195.2000 453487132.1000 400990754.9000 550169244.3000 7509826.4960 7235841.3650 8022954.4890 citrate 7171846958.0000 7046509977.0000 7068889579.0000 6226876529.0000 6854028246.0000 7589712764.0000 8128831415.0000 222322514.6000 24257504.9300 210118643.5000 citrulline 29130619.2400 24292227.5800 27549152.2200 33793286.7700 33696604.1400 32616906.2700 30862438.9500 221875.7787 235997.5585 229231.6280 CLIDINIUM 1273098.4960 1158294.2220 1118254.9750 1256051.0370 1408713.1340 1470015.8140 1271515.9490 101857.1970 93854.1021 94286.5847 coformycin 10171548.7100 8184639.7050 9110522.3070 8128890.9220 9650994.3340 9370243.8290 11051367.3000 209248.1991 213998.8303 216185.4061 Cortisol 3677012.2550 8077456.4940 8136092.7900 4095373.5520 3874584.6070 2801289.4960 3901691.0780 344527.1587 313993.4690 292555.2717 creatine 117868275.2000 119639257.9000 109300632.1000 92542018.9300 113079437.4000 119085494.1000 133033390.1000 945619.9851 987023.1991 1027077.5400 Cysteine-glutathione disulfide 12318404.8200 11627018.7800 12556626.5500 15688705.1100 14478165.0600 12519880.1500 13258056.7300 690854.7689 683228.4981 712750.2527 cystine 15896285.2900 18365532.7500 17835784.7600 17761009.3800 20969004.5800 16260272.0000 21805244.1000 190105.7025 202178.0658 188433.5853 cytidine 29774495.9500 47062974.3700 44554620.2800 62914729.2200 36694587.5100 19743822.2700 40484243.9000 300669.7816 351851.6845 324257.3394 dacisteine 7269413.7690 7909136.6680 7484018.4850 7375933.3760 6676079.1330 8396716.2670 7048983.4470 95018.7890 97209.2585 87830.5760 Decanoic acid 174067277.4000 214185372.3000 175523356.1000 168192792.0000 218383430.4000 177937981.4000 137615710.7000 23460464.2900 51111446.6500 78400217.8600 Dihomo-gamma-linolenic acid 5344255.2110 5146990.9410 5102521.3110 5468763.1260 5046463.1260 4477652.8180 3138050.2290 97548.1533 142035.4145 70898.4554 Dihydrothymine 55618302.1200 47045986.5000 52680254.0200 55048297.9800 53807671.7900 47810135.7900 57375409.0800 1321984.5720 11244867.7800 4054912.6770 DL-Glutamic acid 75530452.7700 70710985.1300 72352653.4800 62725922.7800 67277748.8000 78638745.0800 82843930.1600 2230318.1010 2306344.7640 2656833.4060 DL-Histidine 5850585.8570 4351787.8100 4788169.0570 5992088.4680 6928404.4940 5860258.8850 8385748.8620 289898.8471 581182.9419 137508.3884 D-(+)-Pyroglutamic Acid 61477323.6800 53749990.8900 59798026.0100 63827382.3100 60318828.0700 50443266.8100 61569203.0100 16330492.1000 16883612.7700 16999119.4800 (E)-2-Chloro-4-oxo-2-hexenedioic acid 3348518.6980 2720172.1340 3683051.6640 3201736.3320 1517853.2270 3591392.2820 2089657.9970 214352.8996 244811.5590 225533.3066 epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 8673051.4900 9490939.3090 9184045.6630 7873085.3980 9735886.0870 9715545.3760 9627874.1400 159280.9979 159986.9523 157783.7367 epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 30080017.7100 31361310.1200 33866981.7400 28609715.0500 34328964.0100 32607866.5000 33845552.7700 382887.2030 383341.1674 383521.2263 Erucamide 3848921.5940 2314332.0340 2668658.9440 1487427.9310 4678500.0710 2508240.6450 2973190.3680 67873.1166 98826.9478 49330.4995 Ethopabate 21797407.1100 19132523.6900 20829206.8100 14811592.2800 16041773.1600 18968804.0900 24439985.1000 153772.9639 239281.0761 152403.8350 Fucose 40487343.8100 59777810.5300 62431083.6400 57008618.4600 57112476.2600 55955379.0900 61550410.0800 2619155.7930 2628708.1820 1766252.4480 gamma-Glu-gln 111808560.6000 79702657.0700 93229325.2000 101513616.1000 111100606.6000 104528794.0000 111124857.3000 204011.8554 212055.5606 212221.7682 GLUCONATE 228134104.9000 246502608.6000 248310968.5000 290728089.4000 289629063.4000 267918692.4000 258530520.4000 36129426.4900 11300862.2100 37261099.6500 glucose 99394656.3200 74490625.2300 69840435.3100 127201933.7000 135126643.2000 121456224.9000 84000117.0400 16750566.7200 3431841.2910 16498970.1900 glutamine 1217063686.0000 978175629.2000 1150810679.0000 1198000976.0000 1145168825.0000 1031038722.0000 1236192856.0000 433382.8736 394977.9154 436042.1236 Glutaric acid 20240624.5400 21095028.0500 20637474.3500 20993460.9100 14013596.3900 21944929.7600 22987371.0900 5852608.9300 5153061.4730 6930506.8280 Glutaurine 4066645.2520 4783131.9000 4658626.1220 3802361.2670 4797140.0670 5381666.0910 6099237.5760 193322.3132 208029.9278 199242.1817 glycerin 104907783.2000 93718955.6400 78506553.6400 75209784.6900 67522047.8500 73809984.3300 78560464.9800 11798261.3100 11633278.5300 12931857.5600 Glycerol 3-Phosphate 47272063.3300 46353936.2600 57201835.1800 67286645.7400 64885622.9300 57567904.7100 49057392.3000 218018.6064 212566.2709 211170.6931 Glycol palmitate 3488229.5160 4160852.7580 3862580.6910 3517662.0080 4060594.9900 3268080.6020 3114209.3250 100556.3144 146415.4606 73084.8009 GSSG 2178806.0170 1551343.2030 2317534.3400 2482345.4290 2691021.2830 1986333.4430 1972068.5410 372240.4994 328238.0441 355909.5660 histidine 236198532.8000 177142805.7000 210506569.8000 217682961.6000 229571766.7000 184415923.7000 282409088.4000 1574860.8830 1346312.4140 1500809.2670 Homo-L-arginine 92391527.7100 68695962.6300 76608619.0500 60620085.4600 87519290.7900 74231897.7900 92275815.8700 95734.1062 93080.8470 88878.3581 Homovanillic acid 289844179.4000 194169974.2000 212958207.6000 184222471.0000 167369034.6000 207147844.5000 249785586.0000 1872417.9810 784387.1194 846098.2072 Hopantenic acid 32688801.5400 39242492.0400 44272260.7900 43940446.9000 38294264.3700 40737701.6200 44377982.7900 1446243.1940 1528958.4480 1577083.6220 hydroxyacetone phosphate 57766476.4800 49851852.2300 52365754.7100 48725722.3100 58790552.1600 64807613.0500 79276138.8600 365408.2936 302895.3521 369129.7566 hypoxanthine 56007801.5300 69017255.8800 72940885.9300 112789432.9000 78947809.8400 37997258.1800 63958701.1600 389102.3629 421308.8818 436997.7009 INDOXYL SULFATE 12071171.6200 23904120.1800 35102936.0300 27473818.7900 19534527.3800 30806951.4500 28073342.3700 697358.5590 668246.4546 695810.7439 inosine 105083749.6000 122465427.0000 123088858.9000 118784713.6000 117382676.5000 117666243.7000 124414567.1000 11413411.3900 8597968.9010 7513091.6070 Isethionic acid 63623485.7700 66960058.5500 67139217.0200 66570288.6500 59451886.1800 64795191.7300 62156813.9100 365465.1434 350489.5606 352626.7951 Isobutyric acid 82327689.0900 74216994.8500 81050990.3800 65588545.3200 64706625.9400 83909421.7600 97770629.1000 11516260.1400 10593611.8000 9721954.2010 isoleucine 367392670.0000 487755812.8000 492876043.6000 547089527.0000 605772548.0000 515212241.3000 556637899.0000 4218657.3230 1672500.3590 3692825.2820 Itaconic acid 183014665.2000 148261357.4000 158244879.4000 143494200.0000 179742705.5000 181328533.4000 207492526.1000 13314002.9600 12685104.2600 9937200.2170 Juniperic acid 12738675.6500 13486246.2800 12415891.0500 13451929.6000 11955915.2100 10600845.1100 8307450.0840 115752.6330 168542.1266 84129.5566 Kikkanol D 1714816.7410 1287341.8600 1090290.9630 984257.2262 1071964.3820 1277164.8600 1593125.7340 71252.2962 113431.7539 48877.2076 kynurenine 20539020.1300 10183068.8900 8692950.9350 5705479.4760 14002054.2400 10344863.6100 12723735.4500 388459.0917 434165.4760 405481.6778 lactic acid 11464962366.0000 14469947111.0000 14138778884.0000 12728128397.0000 13039785107.0000 13368484750.0000 14374601527.0000 147227926.1000 138184567.1000 155671231.5000 laurilsulfate 9280407.5110 9997420.3300 13694779.6500 6081163.5800 32213359.9500 14040053.7100 28756002.2500 1181223.7780 3095092.8510 1218435.1590 leucine 802531067.4000 1223183257.0000 1357701316.0000 1252036604.0000 1324470960.0000 1141070739.0000 1341175910.0000 2685429.8080 2924527.7260 3406384.4750 Linoleic acid 39795185.5300 35747203.3500 34175629.6900 31884906.7500 35810239.5300 29371957.9800 32479380.0200 99984.1837 145582.4072 72668.9737 lysine 791748374.8000 801208297.3000 851829944.3000 802407498.0000 1034621567.0000 962642916.3000 1078762304.0000 948101.9589 1025671.1460 139870.1867 Mandenol 1386140.7830 1802249.9700 1537615.7910 1345876.0420 1375601.5900 1409557.4990 1093029.0590 90299.7750 131481.3817 65630.3000 methionine 202448789.7000 145632660.2000 149210577.7000 178457448.4000 270996559.9000 230755705.6000 220828711.2000 807164.8974 926760.5124 808403.0414 Methionine sulfoxide 99236477.7400 53322983.7000 70831542.1900 76045787.1300 91604844.6100 102339656.9000 87047614.3500 769314.5063 698579.9992 754043.0926 Methohexital 2449994.8540 2120641.0980 2103984.7720 1056303.8720 2392603.4510 2509499.3110 2642960.6700 130898.3371 158375.7431 129732.8741 METHYL GALACTOSIDE 67156177.8200 88523969.2200 108420437.3000 118392800.9000 98626994.6100 101334113.2000 101071073.9000 322056.8060 369648.1661 357641.3196 Methyl palmitate 1892740.8740 1898509.8600 1622345.7510 1703881.4480 2103732.9400 1476976.0140 2416220.5400 97907.6516 562785.2640 253845.3400 MFCD12546417 119122181.9000 170153986.8000 177581734.5000 135719202.0000 205046046.3000 252080804.6000 198245762.0000 268251.4020 293484.3136 2350507.1120 myo-inositol 269004580.6000 285147304.6000 293815469.9000 264276136.7000 293318528.1000 315506695.4000 334193129.9000 533182.7918 3089303.9170 7791805.1820 myristic acid 28532246.8100 31380005.6900 31518311.9400 40011764.9600 29679244.9900 25398761.7300 21820692.3300 3597390.5400 3322797.6780 3996283.1390 Myristoleic acid 2469775.7950 2368999.6700 2119871.0220 2884758.9260 2026815.3820 1604078.0350 1635372.6190 71859.6106 205714.0622 49293.8094 N~2~-Acetyl-L-ornithine 47144477.5800 52930546.4900 51406592.4200 56216387.7800 60092688.2900 62633037.8800 68655839.4300 788355.2372 797655.3817 632981.3021 N6-METHYLLYSINE 15402262.0900 14187674.4300 13919090.8300 17173447.3400 16469014.2400 15125708.7000 17741820.5100 129940.8153 126715.7966 123104.7799 N-Acetyl-1-aspartylglutamic acid 8609683.3830 8941856.6250 8397166.9260 9400709.3200 7893112.6830 9106659.8160 7980267.1700 519983.7400 561656.9357 515204.3920 N-Acetylglucosaminitol 50068923.8700 47006297.8600 49456040.8900 42060528.7200 46302175.6800 45610081.4800 59602070.6700 2510873.4880 2348142.6610 2353695.8500 N-acetylphenylalanine 10167711.5000 8481370.6960 9517878.7080 6727600.9350 8760225.4000 8361941.5220 9947588.6950 594086.2305 566014.8582 504468.3828 Niacin 70412009.7100 54899582.9600 53925592.1600 31043826.5600 74064249.6700 69228048.8300 72069146.3800 5192028.9620 5115787.7780 4559409.4620 Oleic acid 71290673.9000 66319471.5600 63617107.7400 67725673.7900 65103606.8900 56666865.4900 44570597.7800 2146585.4490 810142.1944 187211.0489 O-PHOSPHOETHANOLAMINE 19582510.9500 17745623.2300 18755620.8500 27165262.9400 19004380.4400 18017786.2600 17623664.6900 187555.9776 189527.8522 178732.3370 ornithine 12422679.4600 12190818.0400 14663267.0700 11022806.6400 17458249.6400 18354028.4100 20061129.6300 140276.2759 144041.1375 140722.2948 Ornithine degenerate (RT = 14.706) 53378277.4600 54339491.8300 62302366.6900 55326717.0500 70097947.5600 64348607.8500 67894562.2200 111944.1157 105099.8191 98933.0307 Ornithine degenerate (RT = 9.874) 15007667.0800 12615955.5000 14324669.7600 17910664.6100 18934954.0000 18827328.3000 17228381.6600 213215.5138 226786.0918 220284.2493 Orotic acid 42118142.1700 31349007.0200 30754673.1700 33594493.5500 37539178.9700 38258874.3000 45897247.2700 500891.4947 584393.1362 610529.6405 Oxalosuccinic acid 17471310.8900 20444827.1900 22808006.4200 43893902.8400 30347209.3500 18476111.6500 20121506.2900 5637617.2650 2625997.3620 1847458.6640 OXOPROLINE/PYROGLUTAMATE 110230085.6000 93332551.4800 98122587.9200 94049422.7000 116431715.3000 105677175.7000 117302055.8000 29481942.5000 27617240.2200 33523191.8100 palmitate 230994290.1000 243672325.5000 244425439.5000 299423908.5000 252091806.2000 194697782.1000 189821509.5000 17289948.7500 19881805.5400 23478777.0400 Palmitoleic acid 31627709.9400 31695652.1600 30657332.8200 40035284.0100 28270767.4200 24085785.5600 20740690.7900 118008.0775 135691.1487 67731.6490 Pantothenate 3112521556.0000 3569417231.0000 3713540642.0000 3621020244.0000 3616289425.0000 3785285274.0000 3604315394.0000 1078985.4920 1072374.2950 1127510.2640 Paraldehyde 71042414.4800 55321614.6600 51621802.4900 53834361.5000 39568072.9100 83596899.2300 67061719.4900 723910.4872 722246.0671 678698.6614 pentadecanoic acid 3438198.2430 4087893.4110 2928978.6290 3939461.4860 3826461.3510 3295118.0210 4442571.7510 274219.0290 485375.9251 752744.9005 phenylalanine 840557470.6000 564754532.5000 658361218.4000 708094791.3000 673135463.6000 515014408.7000 733420000.2000 547919.2240 515510.4861 612660.7860 Phosphoric acid 917987985.9000 925601767.9000 953927080.7000 855740264.2000 922904930.0000 904452711.8000 905410233.2000 103107810.0000 95500717.8500 15804291.2600 Pivagabine 3422976.8380 2863951.1040 2940532.4300 2059651.9790 2765156.1480 2299342.1330 3645803.3780 151482.7431 144324.9800 128631.5866 proline 355863432.0000 399739233.7000 412442920.7000 399751283.8000 424922089.2000 407867399.0000 458162165.7000 3624726.0860 2317516.0780 1978181.4270 pseudouridine 96151738.3600 80257792.5800 85711660.8300 78177221.4100 90324381.1600 93472760.6400 85830248.3000 4638383.0530 5281394.1320 5058181.1130 Pyridoxal 45376427.7400 43394799.2000 42798269.2600 45830356.9800 44749269.5800 43340125.0400 38820771.1000 10050462.3700 7690896.9650 10550744.5300 quinolinic_acid 160924313.3000 119482357.2000 117493404.3000 63585491.3600 163566802.7000 150887722.5000 158855902.9000 3113548.7870 3200121.0380 3575027.2330 Retinyl acetate 225372809.4000 277971431.1000 279412813.5000 328223531.8000 241284979.4000 190354100.2000 146244204.2000 96187.2534 140053.8703 69909.3469 RG1300000 2941941.9590 2959337.6900 3862580.6910 3517662.0080 2884483.5570 2441987.1140 3131066.0220 100225.4935 145933.7675 72844.3588 serine 83151684.1300 85244499.4900 89535754.8700 96601679.6300 100568940.9000 93182260.7700 87009462.7400 5145754.5300 4856118.3260 6505547.9920 Stearic acid 43041399.2100 52443544.0400 47624407.7200 49598981.5600 61432704.1600 36481523.9100 44602497.7500 4980999.5410 7442579.3720 8014938.6010 succinate 260771749.0000 280880233.2000 283498291.3000 274942122.0000 258218013.3000 249355796.0000 310157823.3000 67374841.4900 64029800.2900 65449568.2300 Sulfuric acid 364195986.5000 401148809.9000 423401878.3000 443116345.2000 366071740.7000 317739357.3000 404376097.9000 6049067.5640 5619433.9670 6726095.7690 taurine 775004861.5000 897590690.4000 889888505.3000 967638154.8000 1052559009.0000 1103222356.0000 1356772592.0000 410382.3982 420471.5593 659961.4150 threonine 91804943.7200 174101346.5000 151453340.4000 166950973.1000 128092732.7000 134956258.2000 104311492.7000 1368161.9620 1169610.2510 1303829.5470 TI1090000 514687.4423 388444.8393 355973.3057 142669.5290 350954.8641 303734.4991 189041.1072 54731.4669 81775.8675 37961.2570 Tocopherol 1466689.5860 2511110.8570 2257155.8700 813636.2434 1992552.5530 2045531.7110 1928138.1500 78741.9423 113434.0614 53414.7566 Tricine 128037485.2000 99162808.4300 105872060.8000 78117692.6300 94495278.6800 100456063.4000 103048811.6000 610942.9914 7909743.6810 3994324.8680 tryptophan 439192125.2000 192805392.4000 179418252.4000 204198351.5000 303937293.2000 221372997.2000 283093137.8000 762667.3535 875669.8781 763837.2409 tyrosine 279134714.5000 166053481.4000 184184425.4000 224768442.1000 229411184.8000 177704871.4000 237142337.2000 862900.7484 815992.8916 826977.9732 Undecylic acid 10628969.9500 10741059.2300 10096800.0500 9108710.1880 12095121.5200 9892651.5540 8372194.5400 751257.1468 2272172.1860 1816373.6790 uracil 183049190.8000 94234896.7200 113571708.6000 65216325.1000 103577872.5000 128831132.3000 91787856.8700 5530034.3310 6460313.6410 4529017.7600 Uracil degenerate (1) 79814850.6600 129089184.3000 115896000.4000 168430341.1000 94460386.4400 57147198.0800 102592554.4000 7896428.4220 8866547.9800 7599090.1740 Uracil degenerate (2) 23050202.5700 17141811.1300 19480222.3800 19680628.1300 26913919.1500 27075785.4100 24825747.0000 5240388.8940 3739969.5950 4911831.6310 Valeric acid 147808378.9000 184792922.1000 200854118.5000 158473026.9000 142696278.8000 187457383.6000 224785460.3000 9238877.6990 7733832.4390 11463193.2800 valine 600572569.4000 619639855.7000 750211297.1000 695029912.8000 758762390.0000 631773750.7000 768582571.1000 4096834.8000 8695217.0220 2851505.5120 Voglibose 34572832.5900 33763193.0100 35529555.5000 30345950.5600 34633621.1000 34722729.1300 41603655.8500 1860565.7010 1739981.6110 1744096.5430 XYLITOL 18428725.2200 19149685.2900 19786810.2500 17033653.8300 18790345.5600 21147609.9200 17091011.0900 1312627.8000 1225477.2870 1278791.9260 XYLOSE 28873695.7500 29425724.4500 26779886.6000 27925647.1900 29863179.7700 31558872.6600 24947492.2600 8502426.4970 8407091.5900 10308111.3300 "(Z_E)-9_12-Tetradecadienyl acetate" 3693581.0050 3624745.5680 3308260.5380 5020156.1690 3324931.8880 2715488.3680 2096010.5970 85018.3807 123791.3844 61791.7578 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 13-KODE 16-Oxohexadecanoic acid 1-(sn-glycero-3-phospho)-1D-myo-inositol "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" "2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol" 2-Furoic acid 2-Heptadecanone 2-Pentadecanone (2-Pyridinyloxy)methanesulfonic acid (2R)-2-Hydroxypentanoic acid (2S)-2-Hydroxytetradecanoic acid 3-hydroxyisobutyric_acid 3-methyl-2-oxopentanoic_acid 3-Phenyllactic acid 4-Dodecylbenzenesulfonic acid 4-Ethylguaiacol 4-phenolsulfonic acid 4-tert-Octylphenol monoethoxylate 5'-dehydroadenosine 5'-xanthylic acid acetylaspartate Acetylcarnitine acetylglycine afegostat ALA-GLU (1) ALA-GLU (2) alanine allophanic acid anthopleurine Arachidonic acid arginine argininosuccinate ascorbic acid 2-sulfate asparagine Aspartame asymmetric dimethylarginine (ADMA) betaine Bufanolide C10 H12 N2 O8 C10 H17 Cl N4 O2 P2 C10 H19 O2 P S C10 H23 N7 O P2 S C10 H30 N10 S2 C11 H14 O2 P2 S2 C11 H20 Br N7 P2 C11 H22 N2 O9 C11 H25 N8 P C12 H14 O13 C12 H21 N O9 C12 H28 N10 O S2 C12 H28 N8 O4 C12 H28 N9 O3 P3 S2 C12 H31 N4 O P C12 H31 N8 O8 P C12 H32 N6 S C13 H28 N6 S C13 H8 N2 O14 P2 C14 H19 N5 O6 C14 H23 N O10 C14 H31 N4 O P C14 H32 O3 P2 C14 H33 N4 O2 P C14 H8 N4 O9 S C15 H14 N6 O2 C15 H19 N2 O6 P C15 H34 N6 O S C15 H36 N6 O S C16 H21 Cl N10 O S C16 H26 O3 S C16 H27 N O13 C16 H31 N O3 C16 H33 N4 O2 P C16 H35 O12 P C17 H28 O3 S C17 H38 N6 O3 S C17 H39 N9 O10 C17 H3 N6 O P S2 C18 H22 O16 P2 C18 H34 N2 O10 C19 H20 O3 P2 C19 H32 O3 S C20 H49 N10 P3 C21 H29 Cl O C21 H50 N8 O9 P2 C22 H24 N4 O C22 H30 N3 P C22 H42 N6 O2 S C22 H44 N5 O2 P C24 H31 N5 O7 P2 C25 H32 N4 O2 C27 H65 N10 O6 P3 C28 H58 N O8 P3 C28 H60 N10 O10 C2 H2 N4 O13 P2 S2 C2 H5 N4 O17 P3 S2 C2 H Br N2 S2 C30 H38 N2 O3 C30 H70 N7 O9 P C31 H45 N3 P2 S C31 H46 N P3 C3 H12 N5 O5 P S C3 H5 Cl N6 O4 C40 H84 N O5 P3 C4 H10 Cl N3 O2 C4 H10 Cl O2 P S5 C4 H9 Br O5 C5 H17 N10 O7 P3 C5 H18 Br N7 O5 C5 H9 O11 P C6 H11 N4 O3 P S C6 H12 N O11 P C6 H14 N7 O3 P C6 H22 N5 O13 P3 C6 H9 N O10 C7 H11 N4 O16 P3 C7 H12 N2 O5 C7 H15 N5 O P2 C7 H20 Br N5 O11 C7 H20 N9 P S2 C7 H6 N4 O7 S C7 H7 N4 O8 P C8 H12 N2 O9 S C8 H14 N9 O2 P S2 C8 H15 N3 O9 C8 H17 N5 O P2 C8 H18 O6 C8 H25 Br N8 O3 C8 H25 N10 O2 P3 C8 H9 Cl N2 O2 S C9 H15 N3 O6 C9 H6 O10 S C9 H8 O11 S C9 H9 N7 O8 C H2 Br N8 P cis-aconitate citrate citrulline CLIDINIUM coformycin Cortisol creatine Cysteine-glutathione disulfide cystine cytidine dacisteine Decanoic acid Dihomo-gamma-linolenic acid Dihydrothymine DL-Glutamic acid DL-Histidine D-(+)-Pyroglutamic Acid (E)-2-Chloro-4-oxo-2-hexenedioic acid epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) Erucamide Ethopabate Fucose gamma-Glu-gln GLUCONATE glucose glutamine Glutaric acid Glutaurine glycerin Glycerol 3-Phosphate Glycol palmitate GSSG histidine Homo-L-arginine Homovanillic acid Hopantenic acid hydroxyacetone phosphate hypoxanthine INDOXYL SULFATE inosine Isethionic acid Isobutyric acid isoleucine Itaconic acid Juniperic acid Kikkanol D kynurenine lactic acid laurilsulfate leucine Linoleic acid lysine Mandenol methionine Methionine sulfoxide Methohexital METHYL GALACTOSIDE Methyl palmitate MFCD12546417 myo-inositol myristic acid Myristoleic acid N~2~-Acetyl-L-ornithine N6-METHYLLYSINE N-Acetyl-1-aspartylglutamic acid N-Acetylglucosaminitol N-acetylphenylalanine Niacin Oleic acid O-PHOSPHOETHANOLAMINE ornithine Ornithine degenerate (RT = 14.706) Ornithine degenerate (RT = 9.874) Orotic acid Oxalosuccinic acid OXOPROLINE/PYROGLUTAMATE palmitate Palmitoleic acid Pantothenate Paraldehyde pentadecanoic acid phenylalanine Phosphoric acid Pivagabine proline pseudouridine Pyridoxal quinolinic_acid Retinyl acetate RG1300000 serine Stearic acid succinate Sulfuric acid taurine threonine TI1090000 Tocopherol Tricine tryptophan tyrosine Undecylic acid uracil Uracil degenerate (1) Uracil degenerate (2) Valeric acid valine Voglibose XYLITOL XYLOSE "(Z,E)-9,12-Tetradecadienyl acetate" METABOLITES_END #END