#METABOLOMICS WORKBENCH siwei0818_20200624_115129 DATATRACK_ID:2063 STUDY_ID:ST001413 ANALYSIS_ID:AN002363 PROJECT_ID:PR000969 VERSION 1 CREATED_ON June 26, 2020, 5:45 pm #PROJECT PR:PROJECT_TITLE Metabolic and Transcriptomic Signatures of Prenatal Excessive Methionine in Mice PR:PROJECT_TYPE MS Analysis PR:PROJECT_SUMMARY Micronutrients are key regulators of prenatal one-carbon (C1) metabolism. In PR:PROJECT_SUMMARY this study, we show here that prenatal excessive methionine (MET), a principal PR:PROJECT_SUMMARY micronutrient and methyl-donor, produces in early life stages significant PR:PROJECT_SUMMARY changes in the components of brain C1 pathways and other metabolic pathways PR:PROJECT_SUMMARY including glutamate transmission, mitochondrial function, and lipid metabolism. PR:INSTITUTE University of California, Irvine PR:DEPARTMENT Department of Pharmaceutical Sciences, School of Medicine; Department of PR:DEPARTMENT Computer Science, School of Information and Computer Sciences PR:LABORATORY Amal Alachkar Group; Pierre Baldi Group PR:LAST_NAME Chen PR:FIRST_NAME Siwei PR:ADDRESS 66304 Verano Place Rd. South PR:EMAIL siweic@uci.edu PR:PHONE 2066585923 #STUDY ST:STUDY_TITLE Metabolomic and Transcriptomic Signatures of Prenatal Excessive Methionine in ST:STUDY_TITLE Mice ST:STUDY_TYPE MS Analysis ST:STUDY_SUMMARY Micronutrients are key regulators of prenatal one-carbon (C1) metabolism. We ST:STUDY_SUMMARY show here that prenatal excessive methionine (MET), a principal micronutrient ST:STUDY_SUMMARY and methyl-donor, produces in early life stages significant changes in the ST:STUDY_SUMMARY components of brain C1 pathways and other metabolic pathways including glutamate ST:STUDY_SUMMARY transmission, mitochondrial function, and lipid metabolism. ST:INSTITUTE University of California, Irvine ST:DEPARTMENT Department of Pharmaceutical Sciences, School of Medicine. Department of ST:DEPARTMENT Computer Science, School of Information and Computer Sciences ST:LABORATORY Amal Alachkar Group. Pierre Baldi Group ST:LAST_NAME Chen ST:FIRST_NAME Siwei ST:ADDRESS 66304 Verano Place Rd. South ST:EMAIL siweic@uci.edu ST:PHONE 2066585923 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 28 ST:NUM_MALES 28 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE newborn mice of 24hr old or adult mice of 13 week old SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Charles River Laboratories (Wilmington, MA) #FACTORS #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 - Adult1 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar007_posHILIC_1_001_C.wiff;Alachkar007_posHILIC_1_001_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult2 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar001_posHILIC_2_002_C.wiff;Alachkar001_posHILIC_2_002_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult3 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar009_posHILIC_3_003_C.wiff;Alachkar009_posHILIC_3_003_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult4 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar004_posHILIC_4_004_C.wiff;Alachkar004_posHILIC_4_004_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult5 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar011_posHILIC_5_005_C.wiff;Alachkar011_posHILIC_5_005_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult6 Condition:Control | Age:13 weeks RAW_FILE_NAME=Alachkar006_posHILIC_6_006_C.wiff;Alachkar006_posHILIC_6_006_C.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult7 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar002_posHILIC_7_007_M.wiff;Alachkar002_posHILIC_7_007_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult8 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar010_posHILIC_8_008_M.wiff;Alachkar010_posHILIC_8_008_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult9 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar008_posHILIC_9_009_M.wiff;Alachkar008_posHILIC_9_009_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult10 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar003_posHILIC_10_010_M.wiff;Alachkar003_posHILIC_10_010_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult11 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar005_posHILIC_11_011_M.wiff;Alachkar005_posHILIC_11_011_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Adult12 Condition:Methionine | Age:13 weeks RAW_FILE_NAME=Alachkar012_posHILIC_12_012_M.wiff;Alachkar012_posHILIC_12_012_M.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn1 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar011_MX412744_posHILIC_1-001.wiff;Alachkar011_MX412744_posHILIC_1-001.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn2 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar014_MX412744_posHILIC_2-002.wiff;Alachkar014_MX412744_posHILIC_2-002.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn3 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar013_MX412744_posHILIC_3-003.wiff;Alachkar013_MX412744_posHILIC_3-003.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn4 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar016_MX412744_posHILIC_4-004.wiff;Alachkar016_MX412744_posHILIC_4-004.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn5 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar012_MX412744_posHILIC_5-005.wiff;Alachkar012_MX412744_posHILIC_5-005.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn6 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar001_MX412744_posHILIC_6-006.wiff;Alachkar001_MX412744_posHILIC_6-006.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn7 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar007_MX412744_posHILIC_7-007.wiff;Alachkar007_MX412744_posHILIC_7-007.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn8 Condition:Control | Age:24 hour RAW_FILE_NAME=Alachkar009_MX412744_posHILIC_8-008.wiff;Alachkar009_MX412744_posHILIC_8-008.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn9 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar003_MX412744_posHILIC_9-009.wiff;Alachkar003_MX412744_posHILIC_9-009.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn10 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar008_MX412744_posHILIC_10-010.wiff;Alachkar008_MX412744_posHILIC_10-010.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn11 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar005_MX412744_posHILIC_11-011.wiff;Alachkar005_MX412744_posHILIC_11-011.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn12 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar006_MX412744_posHILIC_12-012.wiff;Alachkar006_MX412744_posHILIC_12-012.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn13 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar015_MX412744_posHILIC_13-013.wiff;Alachkar015_MX412744_posHILIC_13-013.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn14 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar004_MX412744_posHILIC_14-014.wiff;Alachkar004_MX412744_posHILIC_14-014.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn15 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar010_MX412744_posHILIC_15-015.wiff;Alachkar010_MX412744_posHILIC_15-015.wiff.scan SUBJECT_SAMPLE_FACTORS - Newborn16 Condition:Methionine | Age:24 hour RAW_FILE_NAME=Alachkar002_MX412744_posHILIC_16-016.wiff;Alachkar002_MX412744_posHILIC_16-016.wiff.scan #COLLECTION CO:COLLECTION_SUMMARY Metabolic profiling on whole homogenate brain tissues collected from 24 hours or CO:COLLECTION_SUMMARY 13 weeks’ old mice was carried out at the West Coast metabolics center CO:COLLECTION_SUMMARY (University of California Davis). CO:SAMPLE_TYPE Brain CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Swiss Webster mice, 8-9 weeks’ age, were obtained from Charles River TR:TREATMENT_SUMMARY Laboratories (Wilmington, MA). One male and two female mice were group-housed TR:TREATMENT_SUMMARY and maintained on a 12- hours light/dark cycle (light on at 7:00 am) with food TR:TREATMENT_SUMMARY and water available ad libitum. Pregnant mice were individually housed from the TR:TREATMENT_SUMMARY thirteen day of pregnancy (gestational day 13) until delivery. Pregnant mice TR:TREATMENT_SUMMARY that mated with the same male mouse were subcutaneously administered with TR:TREATMENT_SUMMARY L-Methionine (MET) at a dose of 750 mg/kg (Sigma-Aldrich) or saline (SAL) twice TR:TREATMENT_SUMMARY a day for seven to eight consecutive days from gestational day 14 until TR:TREATMENT_SUMMARY delivery. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolic profiling on whole homogenate brain tissues collected from 24 hours or SP:SAMPLEPREP_SUMMARY 13 weeks’ old mice was carried out at the West Coast metabolics center SP:SAMPLEPREP_SUMMARY (University of California Davis). SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME SCIEX 6600TTOF CH:COLUMN_NAME Thermo Accucore HILIC (100 x 2.1mm, 2.6um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE APCI MS:ION_MODE POSITIVE MS:MS_COMMENTS None #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples Newborn1 Newborn2 Newborn3 Newborn4 Newborn5 Newborn6 Newborn7 Newborn8 Newborn9 Newborn10 Newborn11 Newborn12 Newborn13 Newborn14 Newborn15 Newborn16 Adult1 Adult2 Adult3 Adult4 Adult5 Adult6 Adult7 Adult8 Adult9 Adult10 Adult11 Adult12 Factors Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Control | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Methionine | Age:24 hour Condition:Control | Age:13 weeks Condition:Control | Age:13 weeks Condition:Control | Age:13 weeks Condition:Control | Age:13 weeks Condition:Control | Age:13 weeks Condition:Control | Age:13 weeks Condition:Methionine | Age:13 weeks Condition:Methionine | Age:13 weeks Condition:Methionine | Age:13 weeks Condition:Methionine | Age:13 weeks Condition:Methionine | Age:13 weeks Condition:Methionine | Age:13 weeks 15N2-L-Arginine iSTD 18702.0 22260.0 14063.0 18325.0 12987.0 16299.0 18032.0 16886.0 16294.0 16269.0 17178.0 18813.0 21294.0 17013.0 16242.0 18262.0 CUDA iSTD 198570.0 181521.0 191888.0 197741.0 187906.0 159654.0 185691.0 191488.0 191612.0 192812.0 202857.0 201796.0 196272.0 193443.0 198422.0 190017.0 D3-1-Methylnicotinamide iSTD 859724.0 855950.0 849699.0 860063.0 666126.0 805567.0 934581.0 818630.0 881689.0 817417.0 879535.0 930366.0 864487.0 813562.0 877880.0 872975.0 D3-AC(2:0) iSTD 132977.0 131525.0 122964.0 148199.0 119618.0 117057.0 129046.0 135243.0 113442.0 131170.0 140187.0 131512.0 131577.0 122613.0 122888.0 121951.0 D3-Creatine iSTD 26613.0 29644.0 22701.0 22511.0 23471.0 28041.0 20926.0 22709.0 24145.0 23132.0 18982.0 29638.0 23148.0 21077.0 22258.0 24899.0 D3-Creatinine iSTD 429805.0 428142.0 409938.0 422128.0 132955.0 335950.0 394382.0 308337.0 397942.0 369080.0 406429.0 415120.0 410416.0 393062.0 407654.0 397245.0 D3-DL-Alanine iSTD 1166.0 1232.0 1148.0 989.0 1150.0 1317.0 963.0 1099.0 1203.0 1184.0 1183.0 1387.0 1072.0 942.0 938.0 1239.0 D3-DL-Aspartic acid iSTD 12602.0 14095.0 13120.0 12071.0 10468.0 13245.0 11893.0 11398.0 11414.0 11593.0 12021.0 12727.0 11932.0 10768.0 11008.0 11631.0 D3-DL-Glutamic acid iSTD 19118.0 19533.0 19065.0 19793.0 15684.0 17624.0 20214.0 17679.0 17798.0 20488.0 20075.0 21777.0 18942.0 16550.0 18559.0 19178.0 D3-Histamine, N-methyl- iSTD 5128.0 5218.0 4836.0 5041.0 4092.0 5055.0 4158.0 4446.0 3662.0 4806.0 4397.0 4603.0 3661.0 3510.0 4753.0 4440.0 D3-L-Carnitine iSTD 478395.0 553498.0 391996.0 512658.0 450888.0 543123.0 467033.0 403418.0 487504.0 532511.0 421277.0 518128.0 474759.0 493259.0 476317.0 456530.0 D5-L-Glutamine iSTD 35255.0 32618.0 28295.0 32369.0 26661.0 34410.0 31170.0 29115.0 30208.0 32193.0 32782.0 39111.0 31629.0 32218.0 29686.0 32028.0 D9-Betaine iSTD 138969.0 136038.0 109064.0 148438.0 119504.0 114818.0 133784.0 139619.0 104424.0 117708.0 125221.0 139085.0 129916.0 124905.0 112949.0 111459.0 D9-Butyrobetaine iSTD 766633.0 831547.0 560620.0 826136.0 700165.0 781046.0 697213.0 603659.0 732791.0 795756.0 655155.0 786575.0 708741.0 735313.0 748663.0 692352.0 D9-Choline Istd 61023.0 67629.0 53785.0 61199.0 28561.0 57336.0 60505.0 36718.0 53169.0 58216.0 55600.0 69454.0 54737.0 57309.0 52744.0 46696.0 D9-Crotonobetaine iSTD 292558.0 352083.0 268754.0 325131.0 289098.0 346872.0 284280.0 247333.0 306176.0 331527.0 259218.0 328601.0 303092.0 305100.0 296235.0 281645.0 D9-TMAO iSTD 40886.0 45575.0 39946.0 44776.0 24551.0 40032.0 42761.0 34646.0 41610.0 37216.0 42327.0 44835.0 40984.0 40108.0 40609.0 37701.0 Val-Tyr-Val iSTD 70247.0 74356.0 69580.0 73369.0 64071.0 70323.0 77158.0 73031.0 77771.0 69494.0 75329.0 71065.0 71556.0 71130.0 72824.0 71139.0 (2R)-3-Hydroxyisovaleroylcarnitine 10752.0 8113.0 25702.0 17209.0 10224.0 16832.0 16000.0 29160.0 21966.0 31896.0 25519.0 20638.0 30738.0 36539.0 48714.0 16987.0 11936.0 10823.0 10152.0 16355.0 12396.0 11777.0 11282.0 11852.0 15009.0 11633.0 10110.0 15183.0 .beta.-Nicotinamide adenine dinucleotide 4372.0 3682.0 2882.0 9037.0 2724.0 3596.0 7234.0 4964.0 5957.0 5274.0 6116.0 5622.0 5058.0 6312.0 1544.0 4848.0 1-Methyladenosine A 6526.0 4420.0 8908.0 9017.0 6832.0 8069.0 8152.0 5861.0 8210.0 6634.0 5890.0 4257.0 7944.0 6395.0 14531.0 9201.0 1-Methylguanosine 2116.0 1065.0 2556.0 3173.0 1510.0 2556.0 2907.0 1554.0 2563.0 1762.0 2603.0 1677.0 3236.0 2694.0 3440.0 2132.0 1-Methylhistamine 4466.0 2379.0 4255.0 4624.0 4346.0 1548.0 5621.0 2088.0 6052.0 10502.0 8626.0 4243.0 2270.0 5403.0 14900.0 3959.0 1-Methylnicotinamide 8811.0 6923.0 8310.0 10070.0 5009.0 14643.0 7350.0 5113.0 7003.0 7544.0 16407.0 1921.0 6389.0 9070.0 14010.0 8559.0 2'-Deoxycytidine 2637.0 3114.0 4600.0 4204.0 2525.0 3892.0 4878.0 2331.0 3374.0 4608.0 4452.0 2708.0 5562.0 4065.0 5792.0 2317.0 2'-Fucosyllactose 643.0 626.0 506.0 476.0 466.0 428.0 420.0 643.0 880.0 578.0 486.0 365.0 595.0 526.0 5300.0 810.0 2-Methylbutyryl-L-carnitine 15247.0 8983.0 22117.0 15000.0 16686.0 12753.0 12024.0 11772.0 23036.0 14162.0 4860.0 7444.0 8955.0 9688.0 21704.0 7151.0 2-Propanamidoacetic acid 117.0 152664.0 939.0 38185.0 13979.0 76.0 22394.0 27307.0 27623.0 28703.0 31569.0 30526.0 39882.0 32920.0 27458.0 27161.0 3.alpha.-Galactobiose 6.0 96.0 5260.0 1506.0 1541.0 7.0 5393.0 13895.0 29.0 6.0 2.0 4.0 10.0 2.0 6.0 92.0 3-Aminoisobutyric acid 3929.0 1980.0 1890.0 3352.0 2569.0 2640.0 2458.0 3818.0 6701.0 2510.0 2683.0 1110.0 1793.0 3129.0 4874.0 6354.0 3-Hydroxybutyrylcarnitine 3345.0 2079.0 3886.0 3434.0 3783.0 2316.0 2946.0 2948.0 4346.0 2326.0 2164.0 1283.0 3075.0 2157.0 6225.0 3329.0 1718.0 2048.0 1612.0 3768.0 1670.0 2482.0 1798.0 3120.0 2194.0 1857.0 1349.0 1176.0 4-Acetamidobutyric acid 2454.0 2417.0 1935.0 2059.0 458.0 1895.0 2087.0 1431.0 1981.0 2012.0 1906.0 1338.0 1413.0 1452.0 2516.0 1982.0 4-Guanidinobutyric acid 4973.0 3368.0 3977.0 6477.0 3571.0 7047.0 5058.0 7599.0 5599.0 4973.0 4269.0 2911.0 3730.0 3657.0 5568.0 3799.0 1646.0 1318.0 1690.0 1511.0 1325.0 1120.0 1707.0 1473.0 1575.0 1616.0 1278.0 1202.0 5-Cholesten-3-beta-7-alpha-diol 1866.0 134095.0 177274.0 2162.0 888.0 1648.0 1900.0 1720.0 1870.0 1733.0 1778.0 1957.0 227256.0 1942.0 899.0 1793.0 5'-Methylthioadenosine 153.0 214.0 31307.0 338.0 213.0 232.0 176.0 195.0 204.0 198.0 155.0 293.0 223.0 169.0 141.0 5'-S-Methyl-5'-thioadenosine 71706.0 52300.0 94305.0 95790.0 48074.0 74048.0 85575.0 72502.0 73217.0 85275.0 83931.0 47062.0 92844.0 81536.0 94838.0 61090.0 7-Methylguanine 9059.0 3056.0 8708.0 7346.0 4785.0 7840.0 7373.0 5450.0 9046.0 8618.0 9387.0 7224.0 7026.0 8798.0 10805.0 7034.0 Acetylcarnitine 43884.0 25117.0 77773.0 22266.0 345873.0 19804.0 39311.0 48900.0 59325.0 8954.0 17228.0 18644.0 49330.0 81801.0 288243.0 106408.0 581202.0 406480.0 627253.0 611203.0 666072.0 682134.0 610105.0 603545.0 471506.0 617435.0 570332.0 574321.0 Adenine 20040.0 15709.0 22377.0 23542.0 5538.0 18735.0 18753.0 18728.0 25747.0 22216.0 27581.0 21216.0 24123.0 21355.0 23072.0 19152.0 38320.0 33844.0 36305.0 50309.0 41473.0 40632.0 45623.0 40974.0 44950.0 36499.0 37091.0 31299.0 Adenosine 7434.0 5947.0 26138.0 10361.0 5131.0 6807.0 9847.0 5591.0 17406.0 9620.0 17921.0 5655.0 13096.0 9277.0 18746.0 5634.0 286549.0 420451.0 396354.0 478295.0 415397.0 504273.0 424155.0 452003.0 409216.0 467970.0 374521.0 379894.0 Adenosine 5'-monophosphate 4957.0 8707.0 9421.0 13713.0 6969.0 5491.0 12269.0 8442.0 4147.0 13308.0 10696.0 11690.0 11103.0 5810.0 9702.0 2314.0 Adenosine-3-monophosphate 16201.0 17127.0 16585.0 40007.0 21544.0 23692.0 33542.0 18278.0 15938.0 35449.0 34257.0 27711.0 27438.0 20573.0 23525.0 8335.0 Threonine 4316.0 4673.0 4988.0 5261.0 4108.0 4155.0 5248.0 5870.0 9206.0 5776.0 5979.0 4694.0 5570.0 4498.0 9533.0 7970.0 Aspartic acid 4016.0 5649.0 5144.0 5933.0 4668.0 5910.0 6122.0 5227.0 7968.0 6118.0 6812.0 5598.0 5888.0 6156.0 8237.0 5990.0 Benzyldimethylstearylammonium cation 3147.0 935.0 7381.0 377.0 221.0 1999.0 626.0 276.0 718.0 618.0 790.0 364.0 470.0 336.0 1806.0 770.0 Benzyldimethyltetradecylammonium cation 3564.0 6288.0 11954.0 5116.0 1976710.0 6610.0 8416.0 122687.0 6234.0 9478.0 8950.0 11548.0 6244.0 2989.0 4154.0 13733.0 Betaine 336932.0 217733.0 388373.0 352753.0 324376.0 209982.0 352995.0 300999.0 474056.0 437584.0 555145.0 353180.0 447688.0 475173.0 817944.0 348069.0 Betaine aldehyde cation 2584.0 1450.0 3160.0 2673.0 817.0 1654.0 3117.0 3909.0 3716.0 1779.0 3417.0 2400.0 4158.0 3672.0 3651.0 8208.0 8842.0 621.0 3905.0 2912.0 5642.0 3513.0 3511.0 3395.0 2984.0 5238.0 11028.0 2759.0 Biliverdin 694.0 2068.0 2002.0 871.0 2167.0 473.0 1222.0 2182.0 1843.0 1973.0 1233.0 757.0 1812.0 1637.0 5145.0 1639.0 Carnitine 510446.0 482318.0 603732.0 617442.0 362756.0 580641.0 546583.0 537436.0 540427.0 593293.0 477634.0 357364.0 570431.0 586056.0 872086.0 388289.0 283879.0 167281.0 269078.0 258471.0 224977.0 322145.0 249917.0 235642.0 220211.0 304300.0 286246.0 244627.0 Carnosine 301.0 416.0 263.0 968.0 279.0 925.0 2768.0 753.0 771.0 939.0 503.0 414.0 951.0 581.0 2798.0 817.0 Choline cation 1836412.0 1590998.0 2196188.0 1943658.0 561025.0 1619743.0 1759520.0 1983250.0 2244350.0 1622696.0 2020013.0 1546514.0 2010619.0 1931225.0 2052025.0 2171337.0 1217245.0 772209.0 1087184.0 1025921.0 1156596.0 1035075.0 1024364.0 1059720.0 1051842.0 1046793.0 1195506.0 969609.0 Citrulline 11251.0 13405.0 12849.0 23709.0 12117.0 16467.0 21888.0 14682.0 26167.0 30799.0 26219.0 20360.0 28302.0 20120.0 21466.0 16924.0 Creatine 1669737.0 1606872.0 1683330.0 1927401.0 1490406.0 1962784.0 1738543.0 1810516.0 2176607.0 1962478.0 1721799.0 1735659.0 2099375.0 1997735.0 2226449.0 1802129.0 74417.0 73081.0 71256.0 86168.0 79290.0 73403.0 55786.0 74645.0 76113.0 62017.0 54048.0 81093.0 Creatinine 36103.0 29803.0 45409.0 42983.0 10717.0 292986.0 43386.0 28420.0 57444.0 39054.0 45134.0 31902.0 49999.0 39937.0 55008.0 53022.0 Cystathionine 2153.0 3738.0 2539.0 7367.0 2574.0 3434.0 7434.0 4876.0 8031.0 6727.0 7237.0 4950.0 5140.0 4514.0 5775.0 3333.0 Cytidine 4569.0 6937.0 5760.0 6115.0 5355.0 5644.0 7666.0 2926.0 6903.0 7617.0 7457.0 5632.0 8176.0 5518.0 11145.0 2918.0 Cytidine 5'-diphosphocholine 8214.0 5922.0 5398.0 13384.0 12788.0 3705.0 13791.0 8424.0 13408.0 11871.0 16532.0 15003.0 14868.0 22652.0 5952.0 12745.0 Cytidine 5'-monophosphate 2279.0 2534.0 2105.0 5504.0 1848.0 2485.0 4540.0 2853.0 2584.0 5036.0 4151.0 3445.0 4325.0 3652.0 4170.0 1716.0 Indole-3-lactic acid 7203.0 6178.0 13925.0 14024.0 5842.0 12585.0 16614.0 14989.0 10567.0 7399.0 11319.0 3910.0 15283.0 10765.0 11291.0 12384.0 Turanose 449.0 1748.0 17839.0 7804.0 7631.0 717.0 20260.0 53372.0 827.0 677.0 497.0 426.0 603.0 378.0 352.0 1708.0 Ergothioneine 2997.0 1775.0 2175.0 3636.0 2426.0 2402.0 2926.0 3619.0 7070.0 4504.0 4569.0 1501.0 4041.0 5759.0 9298.0 5069.0 2498.0 1497.0 2210.0 2331.0 2933.0 2184.0 2029.0 2592.0 1389.0 1766.0 2180.0 1833.0 Ethylenediaminetetraacetic acid 1177.0 132.0 96.0 162.0 775.0 6664.0 255.0 192.0 2502.0 295.0 504.0 296.0 159.0 884.0 177.0 8170.0 Glutamic acid 70179.0 57313.0 60010.0 92832.0 54507.0 62466.0 84664.0 72898.0 99974.0 84654.0 70658.0 58753.0 82160.0 55973.0 84526.0 79744.0 Glutamine 56597.0 58146.0 62668.0 88442.0 55891.0 66394.0 86280.0 94769.0 130643.0 79682.0 75805.0 53795.0 78204.0 76398.0 108345.0 78992.0 Guanine 2245.0 1786.0 2259.0 2674.0 2240.0 2011.0 2858.0 3645.0 4049.0 2283.0 2761.0 2546.0 3176.0 2596.0 3234.0 3492.0 2292.0 967.0 2044.0 850.0 2149.0 931.0 1207.0 1126.0 1114.0 400.0 1249.0 804.0 Guanosine 6610.0 12215.0 9898.0 6600.0 8855.0 3628.0 6259.0 8813.0 8363.0 10370.0 7079.0 7755.0 14582.0 8191.0 8879.0 8368.0 14846.0 4531.0 13605.0 6205.0 5683.0 8558.0 14548.0 12775.0 4082.0 10981.0 15867.0 4131.0 Guanosine 5'-tetraphosphate 17678.0 18915.0 14289.0 35294.0 19788.0 15209.0 36695.0 26410.0 31185.0 34263.0 31158.0 28001.0 28854.0 33406.0 35920.0 20123.0 H-gamma-glutamyl-glutamine 768.0 1746.0 2893.0 2385.0 1172.0 900.0 1271.0 1615.0 4557.0 1573.0 3669.0 1455.0 2214.0 3333.0 5883.0 1169.0 Hypoxanthine 788.0 1136.0 355844.0 922.0 767.0 804.0 1002.0 913.0 1528.0 994.0 731.0 609.0 1125.0 743.0 1296.0 1348.0 161667.0 54185.0 140917.0 73367.0 71749.0 65975.0 144638.0 121277.0 61064.0 98747.0 160203.0 53727.0 Inosine 79118.0 75288.0 121277.0 102116.0 84641.0 90007.0 91213.0 90131.0 112570.0 100498.0 102917.0 54954.0 108998.0 78243.0 115822.0 101979.0 130284.0 70211.0 119380.0 80952.0 77562.0 74852.0 122104.0 108287.0 70536.0 98538.0 131409.0 65968.0 Isoleucine 4290.0 3355.0 5247.0 4840.0 3886.0 3979.0 5379.0 7188.0 10211.0 5592.0 5854.0 3353.0 6788.0 5373.0 9797.0 13274.0 Kynurenine 82.0 124.0 99.0 90.0 3838.0 120.0 133.0 328.0 143.0 73.0 77.0 139.0 82.0 66.0 104.0 116.0 gamma.-Glutamyl-L-glutamic acid 2334.0 3040.0 2780.0 5433.0 1717.0 1817.0 4455.0 3762.0 5111.0 4526.0 5518.0 4280.0 4852.0 5325.0 6001.0 2600.0 Tyrosine 281.0 546.0 3858.0 426.0 413.0 339.0 453.0 534.0 580.0 284.0 322.0 229.0 674.0 372.0 689.0 792.0 Malonyl-carnitine 484.0 545.0 522.0 710.0 355.0 685.0 660.0 974.0 9715.0 12685.0 13194.0 5882.0 4878.0 11680.0 16893.0 3740.0 Maltotetraose 2118.0 2061.0 1381.0 2987.0 778.0 2018.0 2644.0 3764.0 2271.0 3522.0 3551.0 2235.0 2072.0 2189.0 736.0 2600.0 Melibiose 2136.0 2652.0 2680.0 2789.0 8073.0 1958.0 2733.0 4567.0 6740.0 4001.0 2424.0 1275.0 1612.0 2323.0 10215.0 6683.0 Methacholine cation 113987.0 101657.0 215764.0 166049.0 93927.0 141022.0 166027.0 153758.0 134120.0 195246.0 201445.0 155176.0 232399.0 134798.0 282983.0 117710.0 Methionine 2915.0 1983.0 3543.0 4025.0 3392.0 2520.0 3761.0 5018.0 7979.0 2640.0 3510.0 1572.0 4421.0 3168.0 8897.0 12130.0 Methioninesulfoxide 4353.0 5570.0 5443.0 5127.0 3344.0 6978.0 7533.0 6964.0 3211.0 5739.0 5876.0 4773.0 5850.0 5694.0 6505.0 2784.0 Methylglycinate 17.0 2311.0 13.0 545.0 154.0 12.0 247.0 356.0 254.0 402.0 424.0 310.0 554.0 350.0 292.0 272.0 N8-Acetylspermidine 1213.0 847.0 415.0 903.0 2016.0 730.0 951.0 644.0 2068.0 798.0 892.0 677.0 1157.0 591.0 1222.0 1740.0 N-Acetylalanine 86.0 46873.0 76.0 3931.0 8365.0 57.0 8467.0 5596.0 11016.0 3836.0 6303.0 15965.0 9351.0 12730.0 8115.0 9997.0 N-Acetylaspartylglutamic acid 25498.0 22722.0 17361.0 42492.0 24487.0 22604.0 32086.0 35185.0 48507.0 31954.0 32345.0 26158.0 34875.0 34716.0 45683.0 39043.0 N-Acetyl-Asp-Glu 9366.0 9040.0 3187.0 9646.0 8582.0 8143.0 9426.0 12268.0 13145.0 9763.0 10824.0 8187.0 10340.0 11221.0 11306.0 13524.0 N,N,N trimethyllysine 33001.0 27801.0 17795.0 59485.0 32534.0 39868.0 57694.0 33188.0 49398.0 74644.0 66622.0 47265.0 51496.0 64979.0 72623.0 49325.0 Nicotinamide 475313.0 461739.0 874510.0 457508.0 350834.0 371479.0 476521.0 579279.0 572583.0 491515.0 489502.0 376476.0 609757.0 476860.0 656079.0 539531.0 674880.0 437297.0 617371.0 648925.0 626256.0 574847.0 668591.0 601959.0 533849.0 614713.0 621580.0 576108.0 Norleucine 5469.0 5552.0 6991.0 6360.0 5229.0 5198.0 7788.0 8548.0 12509.0 6384.0 6068.0 4375.0 8244.0 5908.0 12222.0 18763.0 Nudifloramide 8403.0 6152.0 6362.0 7626.0 3448.0 7838.0 7086.0 7112.0 5567.0 6907.0 11161.0 1866.0 7082.0 7277.0 9247.0 5692.0 Palmitamide 1001.0 641.0 536.0 672.0 363.0 830767.0 3104.0 466.0 624.0 653.0 510.0 970.0 701.0 592.0 740.0 602.0 Palmitoylcarnitine 692.0 580.0 7724.0 678.0 227.0 599.0 566.0 629.0 694.0 595.0 655.0 590.0 669.0 618.0 534.0 652.0 44742.0 17171.0 31532.0 35797.0 36021.0 36572.0 29485.0 35796.0 38234.0 26155.0 24383.0 28662.0 Pantothenic acid 184002.0 138858.0 177726.0 278617.0 66733.0 190011.0 157260.0 237790.0 263168.0 204342.0 328410.0 79727.0 154540.0 252926.0 267181.0 239886.0 125303.0 61469.0 121233.0 58445.0 55885.0 65176.0 227210.0 137068.0 75309.0 85697.0 138681.0 51789.0 Phenylacetylglutamine 187.0 203.0 180.0 199.0 154.0 16751.0 154.0 170.0 172.0 169.0 192.0 174.0 196.0 184.0 134.0 181.0 Phenylacetyl-L-glutamine 85.0 76.0 74.0 66.0 75.0 8741.0 81.0 80.0 94.0 82.0 76.0 75.0 74.0 88.0 45.0 86.0 Phenylalanine 21552.0 18452.0 26210.0 25474.0 18996.0 22630.0 30520.0 30456.0 51988.0 26795.0 30038.0 17582.0 30048.0 28131.0 45710.0 60135.0 Pro-Gln 2618.0 2244.0 1792.0 3534.0 1481.0 1999.0 4905.0 4529.0 7359.0 3133.0 5208.0 2653.0 5033.0 2610.0 7294.0 12686.0 Proline 11203.0 10464.0 11972.0 12972.0 10504.0 11183.0 11950.0 11092.0 22694.0 13201.0 12107.0 9620.0 15420.0 13094.0 24601.0 20034.0 Propionylcarnitine 7923.0 3555.0 42120.0 6631.0 34094.0 7323.0 6100.0 18216.0 30530.0 2101.0 4665.0 5890.0 5487.0 12714.0 56734.0 9429.0 13046.0 15498.0 20734.0 20675.0 9929.0 8668.0 17917.0 21158.0 24474.0 20540.0 17429.0 15666.0 Pyrrole-2-carboxylic acid 4724.0 5370.0 8165.0 7780.0 3811.0 6858.0 8554.0 3973.0 5891.0 8096.0 7841.0 5139.0 9272.0 6867.0 9351.0 4445.0 S-(5'-Adenosyl)-L-homocysteine 2874.0 2155.0 2653.0 4077.0 2735.0 3008.0 4084.0 2716.0 3403.0 4341.0 3869.0 2439.0 3809.0 2550.0 4273.0 3002.0 33033.0 19429.0 19762.0 23388.0 36103.0 14788.0 136864.0 20220.0 15516.0 99339.0 19379.0 55221.0 S-Adenosyl-L-methionine 2282.0 1916.0 1209.0 4441.0 2452.0 1870.0 4142.0 3764.0 4178.0 4477.0 4191.0 3022.0 3727.0 4358.0 2837.0 3578.0 21984.0 20160.0 19962.0 23385.0 23078.0 15557.0 17067.0 23216.0 8079.0 17977.0 15538.0 21586.0 SDMA 12300.0 6368.0 6147.0 13144.0 7500.0 13261.0 14156.0 11239.0 16754.0 12805.0 13990.0 10208.0 12813.0 9530.0 18767.0 15029.0 Serine 1296.0 1106.0 1343.0 1518.0 997.0 1267.0 1551.0 1423.0 2574.0 1692.0 1356.0 1426.0 1844.0 1392.0 2471.0 2735.0 Stachydrine 4941.0 3791.0 7085.0 7065.0 4979.0 25997.0 7417.0 4927.0 3601.0 5883.0 6670.0 2613.0 3757.0 4579.0 8537.0 3005.0 Succinic acid 3438.0 3871.0 4728.0 3560.0 1570.0 3286.0 3886.0 3385.0 5974.0 3784.0 4187.0 2775.0 4444.0 3727.0 5642.0 5682.0 Sucrose 6228.0 10178.0 64297.0 34928.0 36170.0 6689.0 65446.0 99917.0 15177.0 10280.0 5942.0 3550.0 5267.0 5470.0 25744.0 15198.0 Taurine 67311.0 71294.0 123130.0 99487.0 61797.0 87044.0 104535.0 53626.0 110587.0 106272.0 99337.0 74841.0 106972.0 98412.0 116295.0 74391.0 51117.0 44242.0 52677.0 36784.0 47493.0 49178.0 48570.0 44932.0 30002.0 42812.0 53826.0 38558.0 Thionin 125305.0 114554.0 200883.0 157517.0 115668.0 137087.0 137245.0 133544.0 170127.0 155687.0 159145.0 82071.0 160132.0 116862.0 176275.0 161027.0 Trigonelline 11395.0 6696.0 13580.0 14460.0 7257.0 46770.0 11545.0 11154.0 6857.0 8692.0 9918.0 4229.0 3391.0 7348.0 16068.0 5173.0 Tryptophan 3889.0 3420.0 7702.0 7378.0 2984.0 6870.0 8502.0 8346.0 5573.0 3940.0 6174.0 2340.0 7977.0 6125.0 6111.0 6699.0 Uridine 2224.0 2448.0 3178.0 2494.0 1451.0 2069.0 2888.0 1853.0 3046.0 2992.0 3069.0 1813.0 2788.0 2626.0 3594.0 2966.0 Uridine 5'-monophosphate 11732.0 13205.0 12244.0 20490.0 9941.0 11962.0 22231.0 11027.0 11737.0 22357.0 20360.0 16661.0 19786.0 19557.0 21664.0 6913.0 Uridine-5-diphosphoacetylglucosamine 9633.0 11191.0 12562.0 20992.0 11505.0 6746.0 19533.0 15332.0 14266.0 18730.0 17101.0 16012.0 19790.0 16277.0 26128.0 10652.0 Urocanic acid 10355.0 14346.0 8556.0 10515.0 2514.0 5930.0 10303.0 9630.0 8208.0 14516.0 12694.0 5022.0 10756.0 8209.0 15888.0 10200.0 1_15N2-L-Arginine iSTD 36512.0 31789.0 31892.0 37940.0 40363.0 38510.0 35699.0 39024.0 43381.0 34399.0 43878.0 38553.0 1_CUDA iSTD 153425.0 149509.0 160366.0 141317.0 158083.0 162531.0 152178.0 159413.0 149474.0 149176.0 155239.0 159513.0 1_D3-1-Methylnicotinamide iSTD 51711.0 69873.0 55674.0 50360.0 53091.0 50874.0 49831.0 50822.0 53493.0 54191.0 56700.0 61784.0 1_D3-AC(2:0) iSTD 156496.0 184085.0 172259.0 173141.0 159000.0 168096.0 164445.0 176020.0 194508.0 181002.0 165819.0 188609.0 1_D3-Creatine iSTD 3442.0 4651.0 2570.0 3172.0 6804.0 3108.0 5230.0 3856.0 3148.0 3228.0 4704.0 4810.0 1_D3-Creatinine iSTD 396766.0 398730.0 401851.0 393547.0 391902.0 411390.0 395203.0 404162.0 417760.0 414136.0 408110.0 402564.0 1_D3-DL-Alanine iSTD 1521.0 1653.0 1356.0 1197.0 1157.0 1391.0 1642.0 1264.0 2119.0 1759.0 1608.0 1364.0 1_D3-DL-Aspartic acid iSTD 9785.0 8306.0 9708.0 9226.0 9367.0 10251.0 9752.0 9012.0 9628.0 9664.0 10814.0 9472.0 1_D3-DL-Glutamic acid iSTD 22279.0 22450.0 20578.0 19983.0 21590.0 20805.0 22052.0 20842.0 26309.0 21816.0 23985.0 21635.0 1_D3-Histamine, N-methyl- iSTD 22293.0 24023.0 20905.0 24478.0 24666.0 23804.0 27462.0 23281.0 20853.0 24030.0 24073.0 23650.0 1_D3-L-Carnitine iSTD 357888.0 323421.0 362725.0 351562.0 379469.0 420888.0 363662.0 316027.0 342065.0 441992.0 374646.0 417680.0 1_D5-L-Glutamine iSTD 16488.0 17476.0 16669.0 15925.0 18457.0 16615.0 19544.0 17498.0 19881.0 17355.0 17319.0 17909.0 1_D9-Betaine iSTD 533848.0 493541.0 514039.0 550257.0 591818.0 548134.0 519448.0 521360.0 704700.0 525052.0 586532.0 564436.0 1_D9-Butyrobetaine iSTD 632933.0 582289.0 641133.0 634528.0 686687.0 801572.0 626268.0 549451.0 631938.0 797162.0 635668.0 768929.0 1_D9-Caffeine iSTD 47226.0 56166.0 57182.0 47228.0 50555.0 51121.0 55288.0 48659.0 47064.0 52046.0 59584.0 58168.0 1_D9-Choline iSTD 218064.0 340068.0 251108.0 260614.0 216849.0 258272.0 261507.0 268500.0 256308.0 260095.0 213314.0 293182.0 1_D9-Crotonobetaine iSTD 389793.0 368900.0 391669.0 396960.0 404281.0 386551.0 408242.0 376051.0 390961.0 428962.0 401952.0 431461.0 1_D9-TMAO iSTD 98719.0 102958.0 101994.0 97088.0 95831.0 99555.0 101549.0 97428.0 94182.0 103230.0 102160.0 97131.0 1_Val-Tyr-Val iSTD 67699.0 69734.0 69186.0 70144.0 79143.0 70331.0 74955.0 67278.0 67235.0 81087.0 70637.0 75364.0 Dopamine 275.0 363.0 376.0 395.0 516.0 1422.0 471.0 242.0 295.0 392.0 635.0 371.0 3-Methoxytyramine 1889.0 1843.0 1821.0 577.0 1966.0 3007.0 3063.0 1805.0 1866.0 2786.0 1814.0 1965.0 DL-Norepinephrine 64.0 109.0 75.0 76.0 91.0 48.0 84.0 107.0 481.0 55.0 169.0 70.0 (-)-Epinephrine 520.0 334.0 442.0 563.0 722.0 679.0 4821.0 426.0 352.0 3317.0 492.0 1248.0 Histamine 73796.0 33608.0 39362.0 58753.0 94082.0 21088.0 373243.0 53657.0 13336.0 249500.0 24571.0 125783.0 N-alpha-methylhistamine 41456.0 16656.0 21362.0 33067.0 57852.0 11680.0 325277.0 22961.0 6522.0 197470.0 8178.0 89565.0 Homocysteine 330.0 145.0 140.0 252.0 1042.0 103.0 1189.0 244.0 84.0 825.0 135.0 653.0 1-Methyladenosine B 3122.0 2593.0 3394.0 3133.0 3733.0 4016.0 3283.0 3309.0 2268.0 2518.0 2327.0 2419.0 3-Methylcrotonylglycine 16688.0 2739.0 17121.0 16190.0 14267.0 5064.0 15624.0 19475.0 12985.0 13281.0 14058.0 3259.0 4-Aminomethylcyclohexanecarboxylic acid 1180.0 554.0 701.0 451.0 1207.0 547.0 1158.0 666.0 426.0 524.0 494.0 364.0 Acetylcholine cation 23382.0 25251.0 19359.0 29203.0 34543.0 54424.0 13919.0 13463.0 14468.0 28214.0 16700.0 40995.0 Adenosine monophosphate 557.0 2223.0 685.0 2134.0 2111.0 1197.0 75.0 1180.0 802.0 149.0 406.0 1354.0 Erythromycin 5547.0 5855.0 6844.0 7738.0 5198.0 55747.0 7056.0 956495.0 4621.0 5359.0 8206.0 8987.0 Erythromycin A enol ether 184.0 103.0 133.0 329.0 84.0 545.0 91.0 10378.0 204.0 100.0 203.0 415.0 gamma-Aminobutyric Acid (GABA) 25999.0 11229.0 34506.0 15665.0 17976.0 24787.0 29639.0 27981.0 9428.0 21567.0 28101.0 11541.0 Glutathione (reduced) 44896.0 68098.0 53229.0 63779.0 61145.0 56601.0 30197.0 54590.0 38776.0 30959.0 35798.0 57551.0 Isovaleryl-L-carnitine 4159.0 4594.0 6136.0 6823.0 4498.0 5516.0 6308.0 8905.0 7063.0 7712.0 4155.0 3801.0 L-Arachidonoylcarnitine 8170.0 7138.0 8814.0 10201.0 11225.0 10484.0 7387.0 9919.0 11166.0 6797.0 6624.0 9083.0 Myristoyl-L-carnitine 20403.0 10042.0 13685.0 18062.0 15329.0 15686.0 12313.0 13232.0 15866.0 10737.0 9979.0 14991.0 N-(15Z-Tetracosenoyl)-1-.beta.-galactosylsphing-4-enine 13321.0 2726.0 11816.0 22145.0 21382.0 11373.0 10376.0 12940.0 20235.0 16201.0 6842.0 19700.0 N-Acetyl-D-lactosamine 2835.0 2670.0 2070.0 2111.0 2629.0 2044.0 1643.0 2822.0 1311.0 1830.0 1549.0 2258.0 N-Acetylhistidine 36917.0 12075.0 22637.0 29820.0 29577.0 19560.0 19188.0 20903.0 19150.0 19182.0 12995.0 17772.0 N-Acetyl-L-aspartic acid 1849.0 3920.0 4830.0 3691.0 2546.0 3711.0 2211.0 4358.0 3665.0 2280.0 2449.0 1921.0 N-Demethylerythromycin 259.0 212.0 362.0 466.0 216.0 1321.0 353.0 17994.0 226.0 259.0 394.0 593.0 Oleoyl-L-carnitine 19111.0 8050.0 13432.0 20861.0 20544.0 17776.0 11800.0 16328.0 19839.0 14483.0 9206.0 15945.0 Serotonin 1748.0 4012.0 2141.0 2105.0 2314.0 47093.0 2072.0 4692.0 2409.0 3398.0 21286.0 3050.0 Stearoyl-L-carnitine 10020.0 4549.0 7805.0 10339.0 9008.0 8319.0 7027.0 13576.0 9191.0 6841.0 7624.0 5978.0 TMAO 2000.0 579.0 4488.0 563.0 734.0 1078.0 4553.0 4033.0 805.0 2775.0 4770.0 464.0 Tributylamine 129297.0 170659.0 143881.0 195664.0 177865.0 136473.0 163712.0 158307.0 178826.0 165518.0 157694.0 188906.0 Urea 49560.0 46511.0 48943.0 54074.0 43358.0 43097.0 48527.0 41603.0 37581.0 34492.0 40305.0 43853.0 Valine 84357.0 38995.0 68415.0 59742.0 75676.0 94457.0 111050.0 86875.0 230428.0 87040.0 88729.0 53146.0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name InChI Key 15N2-L-Arginine iSTD CUDA iSTD HPTJABJPZMULFH-UHFFFAOYSA-N D3-1-Methylnicotinamide iSTD D3-AC(2:0) iSTD JATPLOXBFFRHDN-SPMMGKNWSA-N D3-Creatine iSTD MEJYXFHCRXAUIL-NIIDSAIPSA-N D3-Creatinine iSTD DDRJAANPRJIHGJ-FIBGUPNXSA-N D3-DL-Alanine iSTD QNAYBMKLOCPYGJ-FIBGUPNXSA-N D3-DL-Aspartic acid iSTD CKLJMWTZIZZHCS-FUDHJZNOSA-N D3-DL-Glutamic acid iSTD WHUUTDBJXJRKMK-UHVFUKFASA-N D3-Histamine, N-methyl- iSTD D3-L-Carnitine iSTD JXXCENBLGFBQJM-QKBJTWEASA-N D5-L-Glutamine iSTD D9-Betaine iSTD HOPSCVCBEOCPJZ-KYRNGWDOSA-N D9-Butyrobetaine iSTD D9-Choline Istd SGMZJAMFUVOLNK-KYRNGWDOSA-M D9-Crotonobetaine iSTD D9-TMAO iSTD UYPYRKYUKCHHIB-GQALSZNTSA-N Val-Tyr-Val iSTD ZNGPROMGGGFOAA-JYJNAYRXSA-N (2R)-3-Hydroxyisovaleroylcarnitine IGLHHSKNBDXCEY-SECBINFHSA-N .beta.-Nicotinamide adenine dinucleotide BAWFJGJZGIEFAR-OWXIGJDBSA-N 1-Methyladenosine A GFYLSDSUCHVORB-IOSLPCCCSA-N 1-Methylguanosine UTAIYTHAJQNQDW-KQYNXXCUSA-N 1-Methylhistamine FHQDWPCFSJMNCT-UHFFFAOYSA-N 1-Methylnicotinamide LDHMAVIPBRSVRG-UHFFFAOYSA-O 2'-Deoxycytidine CKTSBUTUHBMZGZ-SHYZEUOFSA-N 2'-Fucosyllactose SNFSYLYCDAVZGP-UHFFFAOYSA-N 2-Methylbutyryl-L-carnitine IHCPDBBYTYJYIL-QVDQXJPCSA-N 2-Propanamidoacetic acid WOMAZEJKVZLLFE-UHFFFAOYSA-N 3.alpha.-Galactobiose QIGJYVCQYDKYDW-SDOYDPJRSA-N 3-Aminoisobutyric acid QCHPKSFMDHPSNR-UHFFFAOYSA-N 3-Hydroxybutyrylcarnitine UEFRDQSMQXDWTO-YGPZHTELSA-N 4-Acetamidobutyric acid UZTFMUBKZQVKLK-UHFFFAOYSA-N 4-Guanidinobutyric acid TUHVEAJXIMEOSA-UHFFFAOYSA-N 5-Cholesten-3-beta-7-alpha-diol OYXZMSRRJOYLLO-RVOWOUOISA-N 5'-Methylthioadenosine WUUGFSXJNOTRMR-IOSLPCCCSA-N 5'-S-Methyl-5'-thioadenosine WUUGFSXJNOTRMR-IOSLPCCCSA-N 7-Methylguanine FZWGECJQACGGTI-UHFFFAOYSA-N Acetylcarnitine RDHQFKQIGNGIED-MRVPVSSYSA-O Adenine GFFGJBXGBJISGV-UHFFFAOYSA-N Adenosine OIRDTQYFTABQOQ-KQYNXXCUSA-N Adenosine 5'-monophosphate UDMBCSSLTHHNCD-KQYNXXCUSA-N Adenosine-3-monophosphate LNQVTSROQXJCDD-KQYNXXCUSA-N Threonine AYFVYJQAPQTCCC-HRFVKAFMSA-N Aspartic acid CKLJMWTZIZZHCS-REOHCLBHSA-N Benzyldimethylstearylammonium cation FWLORMQUOWCQPO-UHFFFAOYSA-N Benzyldimethyltetradecylammonium cation WNBGYVXHFTYOBY-UHFFFAOYSA-N Betaine KWIUHFFTVRNATP-UHFFFAOYSA-N Betaine aldehyde cation SXKNCCSPZDCRFD-UHFFFAOYSA-N Biliverdin QBUVFDKTZJNUPP-BBROENKCSA-N Carnitine PHIQHXFUZVPYII-ZCFIWIBFSA-N Carnosine CQOVPNPJLQNMDC-ZETCQYMHSA-N Choline cation OEYIOHPDSNJKLS-UHFFFAOYSA-N Citrulline RHGKLRLOHDJJDR-BYPYZUCNSA-N Creatine CVSVTCORWBXHQV-UHFFFAOYSA-N Creatinine DDRJAANPRJIHGJ-UHFFFAOYSA-N Cystathionine ILRYLPWNYFXEMH-WHFBIAKZSA-N Cytidine UHDGCWIWMRVCDJ-XVFCMESISA-N Cytidine 5'-diphosphocholine RZZPDXZPRHQOCG-OJAKKHQRSA-N Cytidine 5'-monophosphate IERHLVCPSMICTF-XVFCMESISA-N Indole-3-lactic acid XGILAAMKEQUXLS-UHFFFAOYSA-N Turanose RULSWEULPANCDV-PIXUTMIVSA-N Ergothioneine SSISHJJTAXXQAX-ZETCQYMHSA-N Ethylenediaminetetraacetic acid KCXVZYZYPLLWCC-UHFFFAOYSA-N Glutamic acid WHUUTDBJXJRKMK-VKHMYHEASA-N Glutamine ZDXPYRJPNDTMRX-UHFFFAOYSA-N Guanine UYTPUPDQBNUYGX-UHFFFAOYSA-N Guanosine NYHBQMYGNKIUIF-UUOKFMHZSA-N Guanosine 5'-tetraphosphate KDFXXNGTULMGMF-BDXYJKHTSA-N H-gamma-glutamyl-glutamine JBFYFLXEJFQWMU-WDSKDSINSA-N Hypoxanthine FDGQSTZJBFJUBT-UHFFFAOYSA-N Inosine UGQMRVRMYYASKQ-KQYNXXCUSA-N Isoleucine AGPKZVBTJJNPAG-WHFBIAKZSA-N Kynurenine YGPSJZOEDVAXAB-QMMMGPOBSA-N gamma.-Glutamyl-L-glutamic acid OWQDWQKWSLFFFR-WDSKDSINSA-N Tyrosine OUYCCCASQSFEME-UHFFFAOYSA-N Malonyl-carnitine ZGNBLKBZJBJFDG-SSDOTTSWSA-N Maltotetraose LUEWUZLMQUOBSB-CHYJJPLWSA-N Melibiose AYRXSINWFIIFAE-GFRRCQKTSA-N Methacholine cation NZWOPGCLSHLLPA-UHFFFAOYSA-N Methionine FFEARJCKVFRZRR-BYPYZUCNSA-N Methioninesulfoxide QEFRNWWLZKMPFJ-YGVKFDHGSA-N Methylglycinate KQSSATDQUYCRGS-UHFFFAOYSA-N N8-Acetylspermidine FONIWJIDLJEJTL-UHFFFAOYSA-N N-Acetylalanine KTHDTJVBEPMMGL-VKHMYHEASA-N N-Acetylaspartylglutamic acid OPVPGKGADVGKTG-BQBZGAKWSA-N N-Acetyl-Asp-Glu OPVPGKGADVGKTG-BQBZGAKWSA-N N,N,N trimethyllysine MXNRLFUSFKVQSK-UHFFFAOYSA-N Nicotinamide DFPAKSUCGFBDDF-UHFFFAOYSA-N Norleucine LRQKBLKVPFOOQJ-YFKPBYRVSA-N Nudifloramide JLQSXXWTCJPCBC-UHFFFAOYSA-N Palmitamide HSEMFIZWXHQJAE-UHFFFAOYSA-N Palmitoylcarnitine XOMRRQXKHMYMOC-UHFFFAOYSA-N Pantothenic acid GHOKWGTUZJEAQD-ZETCQYMHSA-N Phenylacetylglutamine JFLIEFSWGNOPJJ-JTQLQIEISA-N Phenylacetyl-L-glutamine JFLIEFSWGNOPJJ-JTQLQIEISA-N Phenylalanine COLNVLDHVKWLRT-UHFFFAOYSA-N Pro-Gln SHAQGFGGJSLLHE-BQBZGAKWSA-N Proline ONIBWKKTOPOVIA-BYPYZUCNSA-N Propionylcarnitine UFAHZIUFPNSHSL-UHFFFAOYSA-N Pyrrole-2-carboxylic acid WRHZVMBBRYBTKZ-UHFFFAOYSA-N S-(5'-Adenosyl)-L-homocysteine ZJUKTBDSGOFHSH-WFMPWKQPSA-N S-Adenosyl-L-methionine MEFKEPWMEQBLKI-VYZPSVTPSA-N SDMA HVPFXCBJHIIJGS-LURJTMIESA-N Serine MTCFGRXMJLQNBG-REOHCLBHSA-N Stachydrine CMUNUTVVOOHQPW-UHFFFAOYSA-N Succinic acid KDYFGRWQOYBRFD-UHFFFAOYSA-N Sucrose CZMRCDWAGMRECN-UGDNZRGBSA-N Taurine XOAAWQZATWQOTB-UHFFFAOYSA-N Thionin SHHZUHVSERGLNW-UHFFFAOYSA-O Trigonelline WWNNZCOKKKDOPX-UHFFFAOYSA-N Tryptophan QIVBCDIJIAJPQS-VIFPVBQESA-N Uridine DRTQHJPVMGBUCF-XVFCMESISA-N Uridine 5'-monophosphate DJJCXFVJDGTHFX-XVFCMESISA-N Uridine-5-diphosphoacetylglucosamine LFTYTUAZOPRMMI-MPIASZHXSA-N Urocanic acid LOIYMIARKYCTBW-OWOJBTEDSA-N 1_15N2-L-Arginine iSTD 1_CUDA iSTD 1_D3-1-Methylnicotinamide iSTD 1_D3-AC(2:0) iSTD 1_D3-Creatine iSTD 1_D3-Creatinine iSTD 1_D3-DL-Alanine iSTD 1_D3-DL-Aspartic acid iSTD 1_D3-DL-Glutamic acid iSTD 1_D3-Histamine, N-methyl- iSTD 1_D3-L-Carnitine iSTD 1_D5-L-Glutamine iSTD 1_D9-Betaine iSTD 1_D9-Butyrobetaine iSTD 1_D9-Caffeine iSTD 1_D9-Choline iSTD 1_D9-Crotonobetaine iSTD 1_D9-TMAO iSTD 1_Val-Tyr-Val iSTD Dopamine VYFYYTLLBUKUHU-UHFFFAOYSA-N 3-Methoxytyramine KSRGADMGIRTXAF-UHFFFAOYSA-N DL-Norepinephrine SFLSHLFXELFNJZ-UHFFFAOYSA-N (-)-Epinephrine UCTWMZQNUQWSLP-VIFPVBQESA-N Histamine NTYJJOPFIAHURM-UHFFFAOYSA-N N-alpha-methylhistamine PHSPJQZRQAJPPF-UHFFFAOYSA-N Homocysteine FFFHZYDWPBMWHY-VKHMYHEASA-N 1-Methyladenosine B GFYLSDSUCHVORB-IOSLPCCCSA-N 3-Methylcrotonylglycine PFWQSHXPNKRLIV-UHFFFAOYSA-N 4-Aminomethylcyclohexanecarboxylic acid GYDJEQRTZSCIOI-LJGSYFOKSA-N Acetylcholine cation OIPILFWXSMYKGL-UHFFFAOYSA-N Adenosine monophosphate LNQVTSROQXJCDD-HMEJCUHCSA-N Erythromycin ULGZDMOVFRHVEP-RWJQBGPGSA-N Erythromycin A enol ether JFVYXJKGJMUGRG-KJPZRSJGSA-N gamma-Aminobutyric Acid (GABA) BTCSSZJGUNDROE-UHFFFAOYSA-N Glutathione (reduced) RWSXRVCMGQZWBV-WDSKDSINSA-N Isovaleryl-L-carnitine IGQBPDJNUXPEMT-SNVBAGLBSA-N L-Arachidonoylcarnitine RBFQHRALHSUPIA-JTPUQHSZSA-N Myristoyl-L-carnitine PSHXNVGSVNEJBD-LJQANCHMSA-N N-(15Z-Tetracosenoyl)-1-.beta.-galactosylsphing-4-enine WBOZIXHPUPAOIA-YEWIENRVSA-N N-Acetyl-D-lactosamine HESSGHHCXGBPAJ-ZBELOFFLSA-N N-Acetylhistidine KBOJOGQFRVVWBH-ZETCQYMHSA-N N-Acetyl-L-aspartic acid OTCCIMWXFLJLIA-BYPYZUCNSA-N N-Demethylerythromycin TXOOBKBDBNRQCF-QNPWSHAKSA-N Oleoyl-L-carnitine IPOLTUVFXFHAHI-WHIOSMTNSA-N Serotonin ABJQKDJOYSQVFX-UHFFFAOYSA-N Stearoyl-L-carnitine FNPHNLNTJNMAEE-HSZRJFAPSA-N TMAO UYPYRKYUKCHHIB-UHFFFAOYSA-N Tributylamine IMFACGCPASFAPR-UHFFFAOYSA-N Urea XSQUKJJJFZCRTK-UHFFFAOYSA-N Valine KZSNJWFQEVHDMF-BYPYZUCNSA-N METABOLITES_END #END