#METABOLOMICS WORKBENCH boryana_ptrva_20240116_210712 DATATRACK_ID:4581 STUDY_ID:ST003085 ANALYSIS_ID:AN005044 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 11:21 am #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 #STUDY ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 7) ST:STUDY_SUMMARY Untargeted MS analysis of embryonic and maternal CSF. Metabolome changes in ST:STUDY_SUMMARY embryonic and maternal CSF and serum at E14.5, Saline VS PolyI:C injected into ST:STUDY_SUMMARY mother, collection at 48 hours. 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 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 1 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP935; Sample source information=mock 1 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP936; Sample source information=mock 2 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP937; Sample source information=mock 3 empty tube treated as samples SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP927; Sample source information=E14.5 saline S1 SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP928; Sample source information=E14.5 saline S2 SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP929; Sample source information=E14.5 saline S3 SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP930; Sample source information=E14.5 saline S4 SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP931; Sample source information=E14.5 PolyIC P1 SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP932; Sample source information=E14.5 PolyIC P2 SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP933; Sample source information=E14.5 PolyIC P3 SUBJECT_SAMPLE_FACTORS - 11 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP934; Sample source information=E14.5 PolyIC P4 #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:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide 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:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags" MS:MS_COMMENTS key and explanation #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 Factors Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs (.+/-.)-1-Amino-2-propanol 1187313.854 483148.3712 506996.3663 391402192.7 207699365.7 428897982.2 323543619 308043927 405908844.5 333943260.5 202565210.8 (+)-Gibberellic acid 235545.9247 215151.9678 188852.9928 1388730.263 7531113.592 24477448.61 857003.5907 13253829.37 1073917.41 6530549.131 1119222.712 (_)-Riboflavin 399557.2954 256378.1284 192640.3824 3053388.584 3285507.538 4473489.633 4029301.674 2418940.147 2818406.95 3376265.691 4761206.67 "(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 5609941.044 4719705.561 4208013.128 48221808.49 44311240.15 8824959.05 59222600.94 21949135.92 49351451.54 34238477.92 56531860.43 "(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclohexene-1,3-dione" 847229.1677 668118.3129 3093727.254 17311484.47 1778160.691 5383486.245 12463950.68 11733480.61 1549078.531 20613894.07 16111161.33 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 198122.3679 89676.63792 89988.53118 1203852.48 1957873.086 1791764.858 4551078.588 1904898.381 7252919.261 2456814.175 6463693.038 "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1)" 49016746.04 47499657.04 47538062.26 562981604.3 455129913.9 109698172.6 556853921.1 196062541.6 486944605.2 363859305 458475215.1 "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" 11311667.43 7561849.437 8338210.763 201961520.2 177320734.6 37665793.54 184857232.4 84316876.1 194140111.4 115706849.7 182247776.9 "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3)" 30471219.9 18179384.37 29946042.68 190497370 136175642.4 57193268.23 179548384.8 106559646.9 165570551.4 173736812 153682854.9 (2S)-2-Amino-8-hydroxyoctanoic acid 377977.2398 323819.5375 318458.7037 12047592.18 18265046.62 8811731.972 12739393.37 13060066.17 13672383.32 14008768.68 15929451.79 (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (1) 4648218.411 6391722.17 7222922.978 116726943.1 147488987.5 54900058.05 131683859.1 131020671.9 179439946.9 118923640.3 179624920.6 (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (2) 6788444.315 4591871.014 2226889.956 42816677.44 78995655.96 21585746.93 110293391.8 20745254.41 115505956.6 94007625.3 130601440 "(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid" 14073972.19 9980125.159 9238977.909 40338776.55 40291913.47 25014565.92 40544171.57 38240261.02 37676758.7 34779253.49 34826839.28 (S)-ACPA 4574633.967 15930911.6 3680626.447 44943779.55 33972027.8 6760392.048 67079249.39 22460221.66 72179305.23 56942507.06 23580615.49 (S)-ACPA (tail) (RT = 2.367) (1) 23247337.53 19476125.76 15061676.65 463283638.2 316513267.6 64719338.24 567221152.8 116692567 502733901.7 201996627.1 525082935 (S)-ACPA (tail) (RT = 2.367) (2) 32429858 37885794.7 36948556.83 213620736.9 190519420.7 67453297 218207871.6 95344532.03 218869158.9 175868741.1 228968225.3 "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)" 73407672.01 68458401.02 27832352.51 293907553.7 262459541.7 155746571.8 284792177.1 227217513.2 269062396 268061678.1 282332845.5 "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)" 27462715.62 24721946.31 12739203.73 102441441.3 96369262.83 40628962.3 101644544.9 180813334.3 168511044.5 91743778.02 185114948.7 "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)" 18547623.23 14309987.54 16936666.24 60362921.18 58033881.73 29473514.75 73664929.64 43796689.23 68786934.7 58687076.61 81607138.13 "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (1)" 44668485.94 39510789.21 37167160.36 252718858.7 225289188.3 213246822.8 249433441 237445620.5 235800849.3 241627462.1 265157041.3 "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (2)" 16645382.99 15840270.39 15020987.04 134439676.3 127032189.5 30114879.28 130959813.3 94256969.48 143943529.9 138906450.7 168093666.4 "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (3)" 4999997.003 2175187.492 2904047.438 48580132.05 47425773.15 39442248.99 45603997.36 40909800.96 43190381.59 44583709.81 43186242.43 "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (4)" 3301080.734 2375181.766 5643953.113 29020461.48 23985870.08 22505027.85 23665153.72 22085638.51 20879016.36 24438605.06 21520806.92 1-(beta-D-ribofuranosyl)thymine (1) 17927263.66 19000558.58 18434156.5 67060145.48 63217487.6 39096091.74 58498450.35 41862225 58972392.32 54862082.41 61800575.22 1-(beta-D-ribofuranosyl)thymine (2) 32175643.45 18398861.52 15957184.45 105543874.9 99927303.7 41592838.68 107804725.6 95144089.83 104005306.7 103705179 163553334.5 "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)" 24825563.33 19568175.65 21034877.76 95766794.23 86514983.08 49065709.26 83536566.82 80772044.94 96931754.69 78774759.21 85786860.7 "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)" 3579345.376 998484.273 1257871.79 34533822.31 33639390.93 12655987.02 40508909.51 18759838.07 47008543.38 22498986.01 53917316.57 1-(sn-glycero-3-phospho)-1D-myo-inositol 219335.2946 140401.331 184966.4197 10720094.27 10747937.14 6387653.043 7764191.861 9610323.689 9572188.565 9219194.379 8378550.385 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 360598.8334 298719.8934 279179.8381 2891983.768 5835018.416 6351544.42 8599494.594 8670612.087 8686157.736 8845410.873 7689412.863 1-METHYL-L-HISTIDINE 5899816.198 979712.2479 4771889.103 525339149.9 635923403.9 526071230.3 831446163.9 508429185.9 548994611.7 555681031 702738377.6 1-METHYLADENOSINE 3595278.03 1069355.502 2714462.572 120016011.2 125212639.3 115528893 98594973.37 113765983.9 127317101.4 151985376.4 109457224.2 1-Methylguanine 543197.9143 490738.2574 467408.1234 122045696.2 90879768.33 124561876.5 105853453.5 132919114 108852337.3 127042045.8 113981657.4 1-Nitrosopiperidine 9339549.309 2490736.038 2829810.165 14677942.45 22308782.73 7652806.665 13997178.69 21329317.35 19973215.83 9469647.289 8770104.321 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 202854.5528 93817.5161 92137.92183 1828910.88 3471212.324 3603434.68 6502886.424 6299447.392 15109780.92 6099401.25 8557339.405 "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" 4622969.718 4393966.403 7896681.825 162910884.7 144788752.2 27361633.05 156239204.4 54745046.43 151493091.2 107490823.3 153768281.2 1-Piperideine 702105.1233 165564.5605 477647.5977 7753324.495 7365522.869 6400014.272 9335211.307 4874828.779 5946523.74 5844207.843 6471269.822 1-Vinylimidazole 58210282.77 51239077.15 50498438.02 488752065.4 466105000.2 138066140.2 479481748.7 490926337 471933681.6 487435172.6 490633252.7 "1,2-Dinitrobenzene" 4185767.199 3112835.001 2802756.928 11722171.3 10655234.27 9144243.707 12387913.32 12332557.13 9247634.94 10345419.75 11866277.52 2-Acetamido-2-deoxy-D-gluconolactone 21588877.27 21780092.48 19008186.6 642230104 670305148.2 138300197.9 583664863.6 303703478.3 600003657 744610462.3 655341243.8 2-Acetamido-2-deoxy-D-gluconolactone (tail) (1) 18160948.76 16213399.18 15562305.65 142208271.4 121668000.2 34155621.98 101794706.6 12335572.87 113837244.9 98530219.06 95558994.1 2-Acetamido-2-deoxy-D-gluconolactone (tail) (2) 23947521.75 20651320.31 18096181.62 97552604.18 91898099.92 57381164.74 101865295.8 66270507.08 96680045.39 102180509.7 118090651.3 "2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose" 4549738.449 3793765.648 5756377.054 19730774.35 24044907.33 29062975.38 25497511.85 22595913.03 21555313.75 22076466.44 22297325 "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)" 47402969.79 41018802.7 30774310.49 367805435.3 421597695.8 122586410.9 367930465.1 327681093.2 362536731.4 539312537.9 426760402.3 "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)" 56629496.74 33673870.84 34127229.22 208379375.8 198458658.9 106483227.9 206065527.2 151979748.2 190876297.9 200014329.6 195768663.6 "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)" 8300290.561 6464207.575 5751802.942 39017534.76 21916944.76 5404169.768 33198749.88 7255400.515 36427228.59 13417446.52 27501731.33 2-Amino-4-methylpyrimidine 14076716.17 7121474.939 8026666.601 196093908 153436997.5 119895196.4 224017125.5 141740949.2 145189025.2 135109779.7 177387880.2 "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon" 7551190.785 6344780.524 6062743.878 40966723.58 37012983.16 12407264.87 46454099.78 14435716.47 34144581.24 27266989.54 37991339 2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid 2980710.253 1563631.284 1201425.803 6797736.682 6408168.559 5997620.024 6130310.57 6850228.437 5612813.302 5885260.332 3523324.448 2-formylphenylformamide 1223111.228 890881.1429 4647522.276 173818399.4 201459735.6 305713000.8 224662954.8 208556263.1 231952783.6 175005545.6 166751410.5 2-Hydroxycinnamic acid 17952990.56 15868551.73 11906724.97 189953661.9 167330253.5 120722165.8 220115273.3 117271637 130543508.6 119172001.3 139460814.1 2-Hydroxymethylclavam 8390753.255 5626236.217 3625223.409 34657278.28 39943126.17 9487531.087 30672573.18 45414009.46 37627127 58959919.35 44464469.18 2-Keto-glutaramic acid 316376.4796 123615.5981 129870.3585 6636120.515 4610317.741 286641.463 7266390.269 1347877.671 8322562.484 2988347.295 7378282.246 "2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid" 4776972.377 2674763.364 1906843.407 31961556.88 32148391.18 43610704.48 23925578.11 32409488.78 27002857.11 26362211.98 24273381.42 "2,3,6-Pyridinetriol (1)" 5076504.781 1797636.06 2545534.279 83695910.22 70682693.14 7076540.103 101865412.3 17444735.42 89291126.56 33724232.65 85973896.13 "2,3,6-Pyridinetriol (2)" 7076572.116 4906998.337 5735050.345 20829220.66 20962864.07 10307041.24 21142567.41 16001929.12 20939219.93 17364040.39 17297168.53 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)" 871814.9337 603587.8732 332309.6259 98741354.79 77640430.9 8183845.517 99005398.96 28288585.41 88530474.72 70590680.86 88636149.35 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 1392856.863 342360.8485 502367.2094 161683403.9 129724475.1 119823372.7 138893133.5 109378832.9 121868972.4 116962283.6 111973379.6 "2,4-Diamino-6-nitrotoluene (1)" 6076598.44 1602832.828 5778516.481 44162172.83 50276710 19103369.99 65655529.81 49901773.54 43657074.93 61612550.16 68036517.52 "2,4-Diamino-6-nitrotoluene (2)" 5303939.917 2704730.868 4927234.11 41869018.62 29752651.29 78503536.47 51933335.17 42806011.95 35235625.82 37729285.68 40290781.27 "2,4-Dinitrotoluene" 1456268.353 5025705.338 1853726.595 97629690.01 63295343.48 13550564.41 106396477.7 21497513.42 93279768.01 35134079.89 91819752.27 "2,6-Diamino-4-methyleneheptanedioic acid (1)" 182202773.4 176390139.3 164679556.8 4307520751 4016108430 842763308.2 3908466012 2151063255 4209649803 3772320554 4238114842 "2,6-Diamino-4-methyleneheptanedioic acid (2)" 10524281.11 3259116.897 5396287.386 99880932.15 89051187.84 107416774.5 125319396.8 115835236.7 97309885.65 119913291 143283655.8 "2,6-Diamino-4-methyleneheptanedioic acid (tail)" 7881935.445 4748920.836 3554180.495 66921241.39 108880777.6 45292822.39 123916533.8 121161190.7 105653025 147972796.9 151628125.6 2'-Deoxycytidine 1336366.193 710243.3645 1176951.882 122086790.6 99754548.25 25420922.16 171003221.2 87658118.48 126273786 112956174.6 166848171.1 2'-deoxymugineic acid 2400842.613 2571359.207 4500663.583 24386075.18 22804268.85 5205743.216 27733991.55 14724823.06 25371134.32 24746910.65 28886433.54 2'-Hydroxygenistein 807463.4117 820756.1254 861013.6634 11526298.17 11003172.74 22185048.08 3238045.91 23900457.67 17383052.52 38235457.65 29813621.11 2911 2943776.789 3949053.11 1315862.571 148096911.8 122500402.9 15024331.48 177964107 24042947.33 175702927.7 53834754.89 160595741.8 3-(1H-Imidazol-1-yl)-2-oxopropanoic acid 11493787.12 9821600.099 11305038.2 110365232.9 99056149.8 16651863.56 117688349.5 44942600.84 111391293 86647436.03 116070232.7 "3-amino-4,7-dihydroxycoumarin" 495011.9479 119482.1894 184607.0973 2057593.925 2185068.872 1629483.102 2831290.296 2438312.391 1961553.491 1868082.553 2081224.624 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole 36723551.07 26170492.45 24791204.23 94074358.96 86394852.14 59451856.49 93043545.76 82926149.63 85263368.24 80005350.26 81295264.42 3-Buten-1-amine 6575912.425 11422167.09 14202037.65 295495595.6 244692008.8 224824136 317627167.5 222997113.6 267166115.4 234178499.4 259656827.5 3-Hydroxylidocaine 511103.9065 403052.5538 1402922.552 28190604.31 27435863.65 4495730.252 32611146.96 28212618.26 31091853.62 35139167.53 32707683.92 3-METHYL-L-HISTIDINE 5701105.829 2573533.65 3993859.189 206516932.6 336653314.3 180637107.7 325887440.3 201030134.7 211048158 198652820.1 243107228.1 3-methylthymine 8156792.416 57664646.82 48869003.86 469894875.7 388399665.5 144744585.5 436649989.4 343331499.3 440496615.7 361626735.2 411278019.1 3-Thiomorpholinecarboxylic acid (1) 189263.7936 151447.1969 164152.8962 69307833.5 50540875.23 10673995.64 78047494.24 26442967.4 79187640.41 65772897.84 81467202.26 3-Thiomorpholinecarboxylic acid (2) 299812.2586 254958.6097 244063.6241 71215111.78 56466516.7 29050621.94 98179573.6 46318097.21 101325794.2 90847755.94 105730148.3 3-ureidopropionate 825992.745 894356.9168 605970.4856 105864487.2 104954702.4 125413624.5 102911727.9 122564865.3 122369012.8 134461913 94859828.32 "3'-Deoxy-3'-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4-di-O-methyl-beta-L-gulopyranosyl)-beta-D-arabino-hexofuranosyl-5-ulose]oxy}-3-hydroxyphenyl)-1-hydroxy-2-methyl-2-propen-1-ylidene]amino}-N,N-dimethyladenosine" 105376.8782 105592.2217 126703.763 442867.6663 1408272.535 13255792.18 1865573.987 599324.4458 449099.72 1752417.966 1308958.792 3'-DEOXYTHYMIDINE (1) 33316505.01 16558608.26 19370511.77 87818345.45 89624913.6 55854797.23 103863441.3 68427069.53 96158280.02 78130928.86 99853276.96 3'-DEOXYTHYMIDINE (2) 12070217.31 13101341.93 12690316.01 116847723.1 114761439.3 25830483 116803201.6 81632268.82 131140041.6 122224223.4 151282577.7 4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid 814941.0152 1145492.213 921616.6093 18977307.47 19523755.27 13434988.04 20041805.13 13604805.14 20493072.76 15417165.09 20401225.31 4-(Methylthio)-2-oxobutyric acid 531236.9864 437491.2475 454427.0145 468563307.4 349790890.1 190664023.3 427645798.7 349908771.6 431769277.6 370388903.4 402458801.9 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (1) 45673067.45 41554981.14 41952539.9 766305952.1 1309565811 81601582.22 587484938.9 384599088.6 1627930142 1304854615 1939845781 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (2) 57330449.74 42061444.11 41647938.78 612004341.6 564074005 118373159.6 670820934.5 303831468.2 716789398.6 551194784 829670175.8 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (3) 4936446.675 3976484.456 6004896.091 147655431.5 111598342.6 13330832.24 165138339.2 42709201.32 173168784.5 99988172.68 184927837.7 4-Amino-4-deoxypentopyranose 41902696.21 36921170.88 34279919.95 219017416.4 167996013.1 46071505.08 235833475.1 68626455.53 228474718 112588719.4 205699849.4 4-Aminobenzoic acid 9389081.993 8406663.931 8722325.002 54167969.56 55059576.39 55947659.07 20373095.35 30530237.06 30407293.45 52798605.17 47822348.28 4-Hydroxy-3-nitrosobenzamide 3589305.575 12597580.02 2792525.45 32485883.98 24925305.61 8061707.178 27873367.39 8672535.711 24475954.1 18543993.97 24517596.18 4-Hydroxy-3-nitrosobenzamide (tail) 12080978.73 10028349.08 10238542.7 66600476.08 60842009.61 29312859.54 62878660.12 25801853.15 65246053.11 34206708.87 51004941.95 4-Hydroxybenzaldehyde 5652528.238 4780560.687 4602603.57 55251130.05 49094137.6 36323001.7 69799894.17 34985658.22 40980368.32 36118587.94 40561909.36 4-Hydroxyphenylacetylglycine 506215.924 477076.1139 121914.1121 10961275.03 11176368.83 7475891.11 14269275.23 5696802.39 9591081.403 11472840.69 10631200.87 4-IMIDAZOLEACETATE 14713656.67 16317407.94 17432966.58 55663616.63 56175914.49 18117989.18 78724020.22 60800622.12 74040978.88 34748175.81 59900746.72 4-Imidazolemethanol 16927471.9 11006714.32 12856861.65 111692906.9 107347704.4 26702914.48 107373762.6 124310410.8 110364301.2 119627235.2 111468485.5 4-Methyleneglutamine (1) 454110018.5 401385885.8 377012095 2844686339 2626562955 863309995.7 2891540305 1994390152 2880656282 2690345573 3069627428 4-Methyleneglutamine (2) 56864079.81 73814168.55 9340000.379 539683945 513274553.4 421566470.9 541550023.4 460811967.7 422544861.2 469258625 447123009.3 "5-(2'-formylethyl)-4,6-dihydroxypicolinic acid" 3288064.595 1959979.66 1671117.877 16414753.28 16065175.22 7149820.954 16832720.16 10508820.77 14468118.62 14933197.75 14656054.01 "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" 236434735 165792476.7 155872962.1 613405475.5 615736324.7 407928640.9 628904050.7 599936158.9 583533661.6 536756965.5 550291896.9 5-Acetamidopentanoic acid 2714666.105 2631416.681 2391611.784 27366352.14 24001135.34 21118058.54 22642923.3 20576020.04 22526643.49 26072650.45 24329172.21 5-guanidino-3-methyl-2-oxopentanoic acid (1) 335005.5741 142456.8388 164269.7221 23454478.15 18864993.54 1103756.887 21112923.87 4923918.691 26234276.2 17794694.87 24648461.14 5-guanidino-3-methyl-2-oxopentanoic acid (2) 3587562.658 2762238.678 3160914.488 27382485.51 25831791.9 4454530.767 29066339.01 14987280.54 31671992.63 21108892.97 31708851.03 5-Hydantoinpropionic acid 10847099.81 8423929.317 7970181.864 74356971.63 68598974.89 21796501.11 78745966.99 43382266.63 74609696.84 63960883.55 76920196.32 5-Methylcytidine 521312.8279 465461.3387 688524.3952 80304915.52 65159743.12 50186369.27 80200106.42 63823237.83 73002837.38 62723125.74 73592315.92 5-METHYLCYTOSINE 7817708.109 2975197.343 7831636.944 51891338.82 44981447.85 47761680.45 38983421.32 50203750.61 40116546.07 49066325.66 40291945.91 5-methyldeoxycytidine 2051786.384 191650.6292 2309138.716 39089613.88 35862858.23 12093701.95 43274893.85 48547197.87 36598248.64 43048698.84 42920926.3 5-Nitro-o-toluidine 5750944.243 5609030.045 5445103.023 55039695.98 50689952.86 11866593.69 58370055.77 32997913.93 56471752.32 51444370.22 61761612.93 6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-2-piperidinone 237814.8804 170369.8023 166841.8943 20037294.19 17865916.68 2975017.042 22345108.87 10167008.94 21848339.72 13826735.64 23786105.62 "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" 563896.0797 461350.7274 406486.447 34001969.27 33120403.16 41583593.13 30860589.8 30146606.3 31615970.09 35003470.55 26428705.11 6-Methylnicotinamide 10021326.27 5196544.46 7264343.922 73292546.49 68363157.1 63223090.2 75062586.07 50467077.98 45919980.29 65534110.63 68676342.95 6-tuliposide A 3693526.851 1700485.594 3372730.439 30094013.52 27319873.7 8152322.374 31106139.71 16210153.02 30162605.62 27190107.03 30869186.25 7-Methylguanosine 17166956.19 10973599.55 5398527.901 97376751.29 83963955.23 86782845.24 81488613.66 98063032.64 85803428.01 102454038.3 92124385.46 8-Hydroxyalanylclavam (1) 10510649.64 7010716.443 15045220.77 75933905.81 93888338.77 33113852.94 110807591.9 66462189.81 96343512.15 94411911.19 110768014.1 8-Hydroxyalanylclavam (2) 18653099.78 14371693.83 13414620.71 57119885.14 50004555.6 26552713.77 53582143.49 34188969.64 59841160.26 53802838.1 45935084.18 "9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one" 470254.9545 285912.6375 493183.94 35492842.39 26723984.8 577764.4642 35921953.27 12655007.14 30837461.96 21208510.34 38822039.78 Aceglutamide (1) 107389713.1 92585810.43 87088915.31 1488903331 1395975798 279697504.9 1644556429 816232424.3 1563200254 1498830296 1666325795 Aceglutamide (2) 16297466.1 14329843.13 13510598.36 359901375 300706894.9 50417396.28 440649718.1 134508531.4 360938981.2 254809279.6 416101184 Aceglutamide (3) 8044813.813 6518941.1 4921982.947 80004799.43 80540003.05 38876516.08 79745783.98 65419765.11 83221884.92 82606664.69 83791887.69 Acetylarginine 302839.071 219800.3691 198783.9384 45831432.59 34577139.66 32646354.15 35275120.53 33596888.52 37713849.09 41165521.13 35352232.52 acetylaspartate 413279.861 1073782.977 819587.1093 14591781.28 12650574.24 9141569.828 14246436.52 11019636.86 10858419.16 12832851.36 12327890.79 acetylcarnitine 3221725.145 383750.0142 367416.5711 3449254328 2744661166 1990722042 3382381029 2253053861 2904340664 2216187254 2940434329 Acetylcarnitine 1505748.174 1022063.964 975903.9781 67546467.74 70039365.78 63278446.47 65244304.91 57761001.3 60922739.8 50136081.42 65908420.06 adrenaline (1) 1538866.242 380960.2989 334393.8394 77549473.44 70994602.37 76467739.59 91210673.33 56614003.27 61023227.23 58166309.3 69203642.6 adrenaline (2) 6720658.397 6532183.17 11155126.68 35741289.18 32745339.65 16310030.26 36733705.36 34009245.55 37810979.34 34622602.08 38443430.95 afegostat 8003010.267 6956871.099 7685685.294 160942834.3 148686037.2 141385699.3 186122357 132341152.2 135973060.3 135830127.2 171346440.1 ALA-GLU (1) 239268528 200003019.7 189094341.9 2354800490 2070109382 526307471.9 2503187401 1127350788 2254156010 2108663976 2398494134 ALA-GLU (2) 35849327.35 17888164.67 31701236.14 1320980574 448417475 165031938.9 1724943924 192818429 1209356105 640672229.9 1321202190 ALA-GLU (3) 4414828.172 3641471.377 3772124.193 35682827.93 40186565.17 16089604.73 30300416.58 36942271.21 36931607.31 50745981.07 44782574.54 Ala-Leu (1) 283899.3947 220542.8131 245104.7772 48349668.68 45808145.42 36679425.2 43876214.07 34896461.03 41742209.64 40230251.14 45986036.79 Ala-Leu (2) 289609.228 237528.9074 237744.3888 22904654.01 21782984.53 13528787.42 19344462.38 17788131.78 20242109.51 14962021.07 17851031.51 alanine 22498699.98 9152726.623 7982161.213 1152945422 1181308683 900122728.3 1260351835 1046890726 1145567821 1035816255 1181959188 Alanyl-L-glutamine 11262972 11068972.44 11453803.23 507470764.9 395583907.9 28287651.15 566098750.7 121811608.9 382424150.4 334077556.1 550522294.7 Alanylclavam 26183616.06 4346157.939 21332489.18 78918659.89 75162983.52 36583026.06 71986752.4 71138856.93 77394439.51 74740624.48 73167735.6 Allysine 3941117.862 2823712.75 3109471.951 42259896.88 29008659.88 18454957.51 42119041.38 22149623.57 40516636.11 27704438.33 37668775.11 alpha-ketoadipic acid 186440.0168 160293.2799 1016915.589 1489092.815 971507.3973 3935724.034 1082347.322 3099692.484 551095.1542 2969305.789 2133181.486 Alpha-Lipoic Acid_unc 535649.096 361384.611 352291.6486 42850342.03 30980303.33 57908005.35 19708126.14 109077095.7 35481775.39 54020639.57 50745333.14 amobarbital 789318.559 638382.359 587684.2746 47197867.3 41967340.85 9256965.074 35816818.19 39951735.06 26330989.73 27043471.71 31477126.15 AMP 155023.392 131148.2274 132861.8233 19122864.63 12975748.95 24968741.7 15165021.69 20392266.8 19593789.78 29618750.12 20028389.34 AMPA 80273717.39 75200933.52 66064238.83 2843495508 2508308523 468184671.7 3009157433 1108444420 2772440248 2006069990 2877906297 arginine 204430514.2 204426268.3 212806060 7927713765 5732015000 5461248550 7840560853 5733150133 7422602784 6149355397 8082357913 argininosuccinate 210705.2896 171220.4634 171638.2578 78889465.56 54255463.8 50477421.83 65687777.87 48255705.48 56845070.77 49961317.69 53124604.03 Argininosuccinic acid 199132.8116 168329.7603 171522.0485 2346441.343 1653793.183 1357197.474 2056922.614 1481376.572 1878116.671 1837812.541 1961146.438 Asarone 1248548.953 233087.2939 209782.6499 2616831.1 702311.6778 1660668.784 1949296.646 1676464.695 1390845.836 3288444.775 1460818.943 asparagine 1378305.323 578449.9962 469279.3296 149635625.3 95108170.76 72235905.59 159998569.4 64345547.22 83607072.47 65432061.39 86680423.52 Aspartame 158113.9049 117741.9524 125401.9904 54007390.65 54173667.95 43743564.75 58881442.28 31776539.57 44259122.19 34584275.76 38010413.99 betaine 240765816.8 243025853.4 248644138.7 26715687687 22223102576 16243561657 27756212548 17217609554 19530347393 17056512639 18366604920 Butabarbital 5459446.151 5438351.671 5294741.924 46945783.98 39917997.53 41108197.84 41549199.56 153290917.9 41526647.2 39156393.82 38002007.29 Butyrylcarnitine 2437806.054 1336096.088 1298587.875 444595877.3 373660136.3 244993053.2 469071113 303612303.2 374785106.4 320410081 417747972.7 BZ7175000 (1) 49649886.2 42154245.73 41094898.9 471024239.5 428392759.4 100573752.5 501261281.4 166411951.4 405752428.1 298600380.3 437351773.7 BZ7175000 (2) 10153617.22 15440677.51 20189777.44 88037242.39 68441722.81 42446405.28 79223619.71 72872203.62 87905902.52 99009306.64 72282366.47 C10 H10 N6 O4 6445338.343 4768671.688 3994067.702 15899041.16 14163121.78 10943624.91 16773852.78 14780794.44 15244037.23 14348101.98 15619052.96 C10 H11 N O7 4714411.192 3228092.514 3662949.603 17335480.17 16905892.65 7704207.811 7519483.046 12626698.48 12759828.78 13930518.59 7066079.451 C10 H11 N O8 12714460.64 8334803.231 8249130.958 32208405.12 30218931.91 21978323.69 31577709 27809044.84 29845755.42 28419557.3 28244796.04 C10 H11 N O9 7778547.3 5071607.967 4402541.11 22274851 18885386.92 14051602.87 22208719.48 18783677.64 19565117.53 19134351.02 19148052.46 C10 H11 N5 O6 2572484.353 1804120.06 1061053.437 13512099.42 7375556.791 4884817.726 7652269.559 6924883.93 7361598.149 7522109.054 6991781.041 C10 H12 O2 S2 328634.3412 460092.4443 398280.8802 36957201.42 30980303.33 33285902.51 19708126.14 109077095.7 35481775.39 54020639.57 23463818.79 C10 H13 N O6 113324309 42407203.42 47295994.17 150098544.5 136493450.4 137860216.8 142827917.3 148038802.6 139377736 143724246.2 141180956.9 C10 H13 N O7 26990904.76 19283148.34 9451430.996 69905606.61 68900396.13 45863754.26 70183205.51 66173153.8 65810338.46 60261733.22 63098288.83 C10 H13 N3 O7 608261.5791 412098.7874 400048.2332 50015450.72 41927471.33 4779448.806 49002125.24 9516623.363 49063505.21 57219667.39 46021490.26 C10 H13 N5 O2 S 159782.2868 126129.2184 126725.2036 17256356.51 14257946.15 3017316.068 14223163.76 7874117.656 19608653.6 16115664.22 15765207.86 C10 H14 N2 O7 7392886.172 5147299.919 3115219.801 33146321.39 28279539.15 13537407.28 34495621.45 14482839.53 32745756.75 41079766.96 34892871.88 C10 H14 O2 S2 6034799.985 4694265.754 4011614.891 16423589.66 14345632.19 11999861.19 15752848.78 14277251.11 14638352.37 14493759.63 15304936.33 C10 H15 N3 O6 492630.2858 551159.029 419263.0126 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14138050.93 11345322.68 12710716.41 11934521.42 12929909.11 C11 H16 N2 O6 14791331.32 13357423.3 15786094.95 58686215.64 49889298.8 36625313 53372995.42 37101973.19 53732664.42 52692159.63 57011045.72 C11 H16 N2 O6 (1) 10450890.39 7696011.346 7479081.502 32712116.96 36925124.66 22485408.03 25879187.92 26215041.93 28458873.9 42089716.03 31642647.07 C11 H16 N2 O6 (2) 3169306.292 1904159.845 2062542.093 34760834.11 22333755.69 8421006.98 24035216.87 14821458.93 38644765.83 24413625.43 30239931.99 C11 H17 N3 O5 17834940.18 15111003.57 14877785.42 102535871.2 94698969.17 54597465.53 98670315.72 100020145.1 101533986.7 106678012.5 113110382.7 C11 H17 N7 O P2 S 6075876.495 4990933.122 3913114.242 17682009.71 17778255.64 13049310.16 17954268.23 15782410.42 17016789 16408734.71 17869781.05 C11 H18 N2 O3 S2 (1) 2504791.539 2057007.715 3205854.394 13385711.52 4910224.694 3918796.513 21874773.58 2659121.495 18600974.72 4686245.495 17788674.16 C11 H18 N2 O3 S2 (2) 465662.2451 128720.8691 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52511269.83 C9 H12 N2 O4 53709124.23 45728374.32 42850401.83 340289609.2 216318002.7 134939367.1 249600842.2 144168685 228270674.8 191608827.1 211328548 C9 H12 N2 O7 6335224.479 4002485.082 3713703.608 13017885.84 17144165.79 10815142.02 19962630.37 16998782.54 5484941.377 17132264.12 11692933.74 C9 H12 O9 3253605 2080819.012 1693081.407 8487789.445 6926278.708 5252483.251 8378220.166 7697397.732 6112585.555 7491178.199 7384047.8 C9 H14 N2 O5 (1) 21039744.69 21083553.76 20020758.54 292527415.4 262125477.5 62207455.55 310329305.9 127491075.6 305901332.9 216150857.8 333938843.7 C9 H14 N2 O5 (2) 24149206.04 22865009.33 23254992.99 106486314.5 101619937.1 46005805.81 116062950.7 87140610.87 95729677.92 72436623.08 99338196.38 C9 H14 N2 O5 (3) 17532938.97 21690808.61 20601744.64 147837903 130484845.6 35179547.5 207948720.7 112587288.3 155209486 174287885 218251266.3 C9 H14 N2 O5 (4) 7747657.996 6170298.099 6002001.401 35055099.84 29545316.37 16532429.88 52315160.36 19094403.53 49055585.88 28642398.54 39058579.89 C9 H14 N2 O8 17561898.5 13318611.61 11859530.55 48065232.5 46271278.37 37601051.92 46730330.05 46915998.25 43954803.24 44560957.77 45354480.93 C9 H15 N O7 27103922.23 30734900.97 24054510.25 161598273.8 151796582.6 66938782.07 141187976.5 73248991.62 138336560.3 138320465.5 132689184.9 C9 H15 N O8 33330833.87 17376138.07 19964659.82 79640744.71 79858602.14 45356279.89 81751136.78 75068597.61 76796499.59 65638753.99 65397356.83 C9 H15 N3 O3 29521310.58 28053112.38 29144060.25 513155851.3 436356891.8 101267398.7 543898689.4 247176673.4 531242793.8 340968288.5 552561037.8 C9 H15 N3 O4 39462261.19 27812825.76 26916193.51 236737825.1 201910865.1 50515787.89 244544367.6 151547313.4 251309910.9 188840676.4 107469724.6 C9 H15 N3 O6 279669.3957 250083.1726 155981.0995 61218439.33 51829377.41 36224470.09 70791041.1 32464575.67 43819350.86 30836888.55 40322923.39 C9 H16 N2 O6 1989383.48 4270641.681 3423760.98 57075393.02 38488241.79 9106222.626 78402137.99 19304250.49 54950823.08 62427842.83 80944188.94 C9 H17 N3 O4 1366385.438 2237833.835 3057434.046 127878551.1 51407851.84 21442365.8 90125951.56 31678379.79 65037706.32 51999377.33 47511198.86 C9 H17 N3 O5 670198.4506 514559.5946 444541.4134 232288658 181302331.9 4829269.697 304495573.3 30204955.63 299499300.7 153261576.7 374795343.4 C9 H18 N4 O3 452076.7956 372252.1715 287780.5085 16198192.87 17107869.04 680663.6318 11455211.27 23153060.78 14078638.61 31260512.88 20595875.67 C9 H18 N8 P2 311249.262 254733.755 247989.7095 12589742.5 12905042.09 2288143.52 14900805.61 5622056.752 11738786.24 11804226.33 15148865.03 C9 H19 Cl N10 O4 777425.8907 1260644.826 669043.2925 2767207.548 2534555.605 2061033.418 1233953.214 2379750.92 1221620.421 3387104.845 5211854.449 C9 H20 N2 O3 241336.8603 190963.3252 187921.863 15391860.15 14164358.11 11957015.5 12390288 12026897.25 12939470.11 14310674.61 11664895.98 C9 H20 O4 306697.8841 1709617.938 1559288.006 17985100.93 25031794.89 3962531.053 9031994.916 26962018.32 13213271.99 6230628.981 5856048.199 C9 H21 N O P2 S 36723551.07 26170492.45 24791204.23 94074358.96 86394852.14 59451856.49 93043545.76 82926149.63 85263368.24 80005350.26 81295264.42 C9 H21 N4 O11 P 3862331.867 2867914.96 3067122.972 10515017.4 11229030.8 7560231.526 11225493.15 9617807.106 10170432.24 9393060.419 10216883.41 C9 H25 Cl N6 O3 P2 854247.4245 1179362.214 957945.3675 9341359.845 8534106.34 1163770.6 11814420.57 3833038.493 10129496.9 9692245.796 11011225.13 C9 H26 Cl N9 O2 354835.0332 163479.7815 146308.51 1048881.867 974944.6024 326588.9356 1783200.983 511314.8575 1613441.259 943741.4441 620346.0742 C9 H7 N O5 2975026.015 2012170.965 626414.6398 7793890.715 4338520.977 3831557.16 8715468.418 8871439.43 4399319.08 3174883.226 8451553.092 C9 H9 N O7 8909694.525 6967847.837 6538682.451 31559713.87 30807269.44 22868881.18 30371629.89 32485628.48 29920274.28 28323395.67 30375894.42 C9 H9 N3 O4 2462335.159 1410805.228 1227151.069 56221979.82 35788630.15 4153305.312 61123456.92 11060236.54 51129054.81 11903920.12 52256959.14 Calystegin B2 22511673.66 19672387.45 17639426.89 74910651.72 80030089.65 32156198.95 63413752.51 43351922.26 82412691.47 62663836.33 83876646.17 carglumic acid 4514377.863 3532861.437 3141769.275 21549386.52 23951726.05 6888339.296 19047833.65 6548711.674 19476144.27 10748335.81 16220401.54 carnitine 16364180.23 18887295.63 5196914.982 12136054254 10517733457 7708407943 13119871627 7816681861 10405940862 7511772321 10124041431 choline 28334283.86 14497724.6 13928463.69 6518991427 5939080951 3206497623 8019912460 5159196862 5090549410 5757849119 6560450247 citrate 85729.71511 68202.86821 81085.05976 4401774.916 4087407.205 2513375.889 5727267.569 3464874.241 3879715.081 2767887.193 3443572.326 citrulline 67484125.19 73313957.96 67090924.46 661869496.7 632597740 510480889.2 662598658 573245337.6 523873342.2 583921490 532432174.8 clavulanic acid 20246229.21 19254570.65 17692376.08 79829008.07 69993056.91 33952156.21 77681075.74 68551145.08 69716910.3 72362159.35 70646289.68 clofibrate 437671.305 376948.8102 410260.2558 30728310.4 20525535.71 2405082.581 26744773.14 8282507.794 21934265.15 17320968.99 31862534.3 coformycin 1227167.66 666520.499 1282894.66 31240184.43 29151464.26 20311983.06 37315186.91 23263111.08 27928977.59 23361908.96 26781019.35 convicine 84295.26023 66160.25719 74929.60401 1745455.679 536448.4542 1176983.596 1404001.269 707073.343 1510251.094 1491211.541 2651494.578 Coumarin 2574291.712 2062358.263 1704496.477 30836348.14 27273908.99 20839767.71 36353432.07 18647280.38 21472312.74 20001843.01 22089607.76 Coumarone 2259142.449 2124823.849 1534462.422 28276479.35 26315567.03 19874500.09 35097051 18341907.11 19488215.97 19274853.22 20582909.43 creatine 79944879.07 26776297.55 26422074.28 22758250053 27491981686 21591212800 26426569094 25674641163 27587281687 26075656726 28246615684 Creatine 2114688.755 1917853.148 2030853.966 3729557.691 5075903.589 22986036.21 21416050.01 11983007.6 34793515.03 20988083.4 54807678.94 creatinine 828074736.1 818933332.2 778358088 3048302167 2694187571 2479587864 2856863070 2810771726 2824266545 3102322253 3019577049 Creatinine degenerate 22355582.27 10211681.66 16175494.59 221881541.1 268791733.4 195938447.7 252751094.1 251307719.2 268252815.2 254940925 269291410.6 Cysteine-glutathione disulfide 175244.2401 144522.7556 141849.9198 24120837.8 25511543.67 17432828.22 28812390.21 18102997.39 20917703.47 18351618.64 20841889.4 cystine 142922.8506 117950.9005 122526.1845 26559365.21 26807552.69 18949724.09 37821713.61 18227306.74 21497945.89 18118356.03 22937216.17 cytidine (1) 1749474.843 1094957.69 328493.5313 377245924.5 571619820.1 261817192.1 751173838.3 423368072.6 285305367.9 502875896.8 716753397.2 cytidine (2) 708854.9054 257658.271 573279.4293 10088258.99 9062948.827 3857133.914 11517077.34 5472305.239 15956793.49 9968833.417 27474108.69 cytosine 4922924.289 785094.274 1661905.61 409832956.1 613819873.4 262234777.7 808364706.8 442029284.1 312854230.3 535251694.5 784185057.1 Cytosine degenerate (RT = 4.142) 4713208.842 2113666.18 3596798.305 133406180.8 116676720.1 60633915.89 128610597 91926284.06 124139157.1 106407379.6 126445548 CYTOSINE degenerate (RT = 5.171) 2257697.43 2918666.638 1283533.816 133556051.5 114181586.5 147195174.7 96337823.6 135675514.8 122883134.6 131274267.6 101359747.6 D-(+)-Octopine 1695861.674 357561.504 351642.0717 32319968.65 26089515.58 21013949.4 26262488.76 23421305.5 25270193.65 23528805.12 25991134.69 D-(+)-Pyroglutamic Acid (1) 36134445.03 6108189.529 8449542.679 4720123622 4777676485 3941142976 5437207547 4320746705 4398303865 4513429580 4766524849 D-(+)-Pyroglutamic Acid (2) 10448533.55 5167647.348 2131606.232 58089587.69 44426544.46 35794533.23 58344297.49 29862877.92 36723846.77 6839273.855 62445542.33 D-MANNOSAMINE 27428717.02 8689300.333 9593571.868 64755102.27 48017298.12 18926685.9 54473387.7 23608252.41 60732366.21 31827906.78 50024772.67 Dehydrocycloguanandin 159398.5896 120841.5877 125664.4923 85102697.86 68586470.01 27907081.46 71582317.14 54793919.35 72217769.68 52702441.26 50828784.8 Dehydroglycine 538609.7646 434202.7981 451011.2656 36173887.16 26498825.62 14444773.78 34866135.18 26448218.4 32968970.27 28345872.7 31047695.71 delta-guanidinovaleric acid (1) 3162963.036 155308.6412 199458.1794 73082337.61 92675365.42 114573659 61164183.79 110151549.5 98351657.18 115888181.3 93995744.11 delta-guanidinovaleric acid (2) 1229120.593 244284.7201 245974.6795 16672751.15 13250076.7 10302813.3 12417309.42 15779387.19 13370220.96 18536601.8 12453562.65 DEOXYCARNITINE 1863770.686 740699.1733 218314.2439 157754385 126417263.7 100993220.1 171987502.1 99956856.72 123697420.2 111358229.6 124954963.4 DEOXYCARNITINE degenerate 232346.2446 181444.009 369608.4693 24426856.48 16383535.57 24257016.52 16936519.87 25755827.86 21274904.46 27740249.88 23241371.18 DEOXYCYTIDINE 350610.0497 430233.039 1740853.675 34407280.52 29124201.45 36933435.41 27474624.15 33990513.16 30100805.61 33874422.42 28828674.82 deoxyuridine (1) 100973944.9 102087365.2 39536686.77 538084807.1 484837358.9 218816093.1 550550685.6 402418489.4 529127548.2 480269655.5 581685604.7 deoxyuridine (2) 26337879.46 25885657.56 26195307.73 94746810.76 80396197.45 49540443.12 90975954.58 63477352.33 87710263.3 77699433.3 91104888.4 DIAMINOPIMELATE 3001308.569 4350378.16 4408355.931 73563922 66188164.88 12642984.48 77594830.11 27507108.27 67356581.37 42263828.77 63845957.22 Dihydrothymine (1) 231418353.5 203843147.3 195536491.1 2404938407 2447758582 489342002.4 2702545443 1965906574 2463679791 2365743898 2893816021 Dihydrothymine (2) 9270346.542 8827302.485 8693980.159 93342824.03 82195960.28 20661248.09 95535540.45 50380315.07 91751639.03 82356201.22 96566406.7 Dihydrothymine (3) 24132747.99 20258625.87 20757733.12 87771319.02 73588954.84 40118193.79 56311483.47 73290322.65 94776147.97 50973796.92 55591334.09 Dihydroxymethylfuratrizine 15857273.46 9191184.992 10245451.35 45141922.07 60681637.17 38285251.96 62422720.01 54700751.7 51260373.74 54697076.43 59258375.24 dimethylformamide 13259707.53 2563076.241 3223880.434 119558174.4 81593788.38 111349152.3 97410280.09 98372866.77 82333235.17 65605814.72 70532083.63 dimethylglicine 54415927.11 56401647.67 43754342.86 293405605.5 274355541.2 211760631 314201516.1 251891189.6 266737364.9 276987828.7 267081217 "DL-2,6-Diaminopimelic acid" 337027.3036 542362.9521 554698.1968 142470671.6 108655426.3 95161890.02 134066600.1 96249504.42 110638465.5 98637070.3 105561533.1 DL-Atenolol 368214.1652 268595.8355 291115.1825 5983536.534 4040482.355 443666.3083 4716454.731 4627170.247 7340609.432 7925182.143 7929610.636 DL-Carbidopa 9285627.131 8734402.782 8134524.502 73125748.7 68879347 21770506.78 78938384.82 58474452.95 74900205.82 79900064.51 91772856.64 DL-Stachydrine 9130175.557 6784072.757 6720858.432 2694287112 2865544653 2326581379 2653021987 2809528112 2704853941 2974709173 2865250706 Ectoine 302240887.5 290823425.4 290407107.8 5629371105 5013861581 1255293433 5771954103 3711114407 5304557515 5065777577 5430566773 EDDA 3531495.476 3867114.376 2681763.239 21636859.38 22482345.13 4476261.006 29343223.76 7168789.404 17964260.02 20700289.19 35238630.87 eniluracil 1398223.886 1586249.639 1359589.307 47040342.58 36834457.02 10752543.12 47240004.65 18593625.34 44841667.22 35015340.34 48757242.12 Enobosarm 151669.334 128310.728 129987.2489 2930269.147 854451.2371 7175344.134 838972.6145 5100030.247 2918182.715 2748264.098 1186380.028 entadamide A 110495.2072 89864.74368 86147.49339 1736739.708 10947105.35 3801670.523 572763.2311 3116357.726 902220.3045 9139629.711 8631499.984 epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 150609.7613 114942.6658 109431.2129 53398291.28 34820428.8 36799316.57 42281074.52 30961484.01 32848491.39 34972726.69 32173175.43 epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 159700.4276 125322.0555 121107.3638 152647859.7 112506725.3 92669629.42 127946150.3 90171837.64 110106973.1 90500310.78 96235645.17 Ethylenediaminetetraacetic acid 9818148.865 7892016.353 5508816.464 52398344.54 50940588.24 14112938.14 54804913.56 23391054.14 53336207.41 65049231.2 60310002.65 fagomine 2245954.875 8552914.373 6611293.679 65463804.16 67327199.99 67361910.09 99634477.39 62726589.11 74653028.61 61313502.24 78125642.68 Fasoracetam 2130217.68 593099.0348 548632.0637 39394970.62 41468978.19 7791687.924 40695462.93 24603700.14 42258810.61 40538161.79 44420991.42 Fomepizole (1) 72885353.36 45982339.48 39955481.7 313484288.8 281331399.5 97932989.57 300575484.6 352265961.4 295550566.9 332989442.4 301692666.1 Fomepizole (2) 19082907.33 21423276.79 20502004.58 72672172.55 74271752.22 37964150.56 81540865.69 71302486.52 65752692.63 65246514.66 83205000.37 Formiminoglutamic Acid 3916507.668 3054018.813 2612778.841 156723503.9 130738951.8 81863358.43 122503065.5 101411824.2 130574939.7 80562749.34 91934348.4 Fructoselysine 339687.5116 202584.7488 254662.4448 74566537.68 47968932.81 34497574.85 58319989.46 35972763.51 46877781.55 38155636.76 38041997.11 fructosylglycine (1) 481714.5665 189695.3789 331430.9341 11107413.61 10904889.57 11308011.63 12067747.06 10804847.66 12987716.14 10367397.74 11181552.07 fructosylglycine (2) 161579.5481 1183153.044 1566283.762 8440810.4 8355705.452 6897977.673 7109654.183 8616512.829 7761003.647 6294737.625 8192014.964 Fumarylacetoacetic acid (1) 18720115.44 13649275.21 13175408 60085590.18 56454077.62 37097219.36 60616895 56704186.43 52078273.44 51732698.29 54845173.88 Fumarylacetoacetic acid (2) 5426043.999 3738715.886 3177200.623 16221806.82 14533361.51 11022248.08 15772607.52 15659858.62 15271938.18 14414060.46 16237714.77 gamma-Glu-gln 1337004.245 514509.5399 175039.8843 584060350.6 676763538.2 427242777.2 807170572.5 502303002.9 559269261.8 470672593.3 524212986.5 gamma-glutamyltyramine 271931.7186 256272.9269 222135.4477 17364578.13 12181814.48 13968978.77 12844320.78 15128929.6 13911307.11 17896171.37 16748831.65 GAMMA-L-GLU-D-ALA 5891094.695 5825561.983 4775353.554 28815940.16 50196828.53 28580138.76 47019587.87 26426896.75 45032913.86 28912519.31 44453995.09 Glu-Glu 1022576.179 655777.7707 740888.0214 5605307.17 4368583.246 4205704.471 6447895.13 4937449.361 6243953.385 5692663.343 6844409.091 glutamate 30439443.11 11987120.04 10468260.02 90556899.88 76131341.25 72545992.54 83742455.66 72058057.23 93575646.63 100393951.7 86701547.32 Glutamate degenerate 24015264.42 18864407.78 17571783.92 95844335.99 99145990.39 53451441.74 81522029.36 70870151.06 99359519.56 82713066.81 101853591.3 glutamine 55352807.23 10067926.38 10067815.54 7183094153 7194277671 5718101375 8127415630 6525178987 6656497055 6675729191 7067593884 Glutamine 12538151.2 9720653.917 8954749.487 83297842.57 60182065.7 49146905.54 97491755.5 99307118.5 112212310.5 19675778.02 19654747.34 glutamine (tail) 7397068.867 5010543.783 5966047.738 198293036.9 207741161.9 97510807.2 409133466.1 157905181.4 227413659 206854920.5 300962827.2 Glutamyl-alanine 26944345.54 18346878.5 19127475.49 265069243.1 239228593.2 169593820.4 279701803.6 218472452.2 234409763.7 178806850.5 201805979.8 Gly-l-pro (1) 228165536.7 219661448.1 239089458.6 4292262627 4169894408 1031881049 4598048208 2789674124 4156233341 3879621602 4489112340 Gly-l-pro (2) 9286071.808 7736875.866 7535575.596 128287211.8 110808405.2 27603453.54 129191301.8 79524848.67 114143950.7 99136208.65 127134721.7 Gly-l-pro (3) 5133685.769 5636906.133 12015947.33 72130798.62 58895692.17 7798470.461 53866334.51 29062387.2 105868071.5 38640074.15 48585207.08 Glycerol 3-Phosphate 178597.2443 151346.4732 154216.682 8580627.642 11014639.34 8638333.507 13306982.26 9176734.143 12305548.82 8288882.721 10826192.75 Glycerophosphocholine 43942402.99 14058970.31 16306087.95 1190042560 1014295174 979795045 1115055533 1222803138 1216382115 1229072272 1067414107 GNK 215535.6467 181122.1186 181564.0739 12935154.34 19513219.46 12646762.29 17688525.87 14199012.34 17728477.42 11636508.87 16059809.71 Golotimod 311821.4319 267142.7304 262720.1813 35642554.74 49035381.59 31121791.85 49428596.99 34882014.64 44306339.49 34369521.97 41434422.95 GSSG 145616.0423 108803.3264 124742.7858 3017106.091 3824937.293 2732794.693 2887305.028 3126894.639 3837162.467 3813215.571 2717460.493 guanidinoacetate 618098.3775 120163.952 128564.8531 63247977.67 35064838.57 34353023.77 62758996.43 30762962.08 41242785.75 28018843.19 44550911.01 GUANIDINOSUCCINATE 136726.5325 117082.952 112076.9147 19550671.47 16355473.91 16312874.85 18516193.54 12493363.83 13663135.28 16103620.42 11868156.68 guanine 637197.7571 714251.758 547527.726 92587747.39 137778691.4 66164471.08 181873570.9 113879015.5 73179645.2 129244440 174241305.9 HC Blue 1 3692829.145 3202602.277 3981938.689 76711100.72 50327934.42 36106225.82 77225302.19 50010542.11 70635957.25 47729786.56 88676981.51 HC blue 2 (1) 675037.5116 248227.7697 252616.3862 107000255.9 84889810.87 78755377.71 84137454.97 85258283.4 88045816.8 101534882.1 79676261.7 HC blue 2 (2) 581614.6289 1342671.958 356237.8842 19705074.7 33673348.76 732262.5599 35680580.15 18469990.11 12397980.4 2614686.29 25918982.36 hercynine (RT = 6.761) 6007659.787 4016638.618 4448577.547 65225237.71 63182039.52 18986402.85 57935151.13 63071903.25 81729871.27 40406583.01 52697028.16 hercynine (RT = 8.876) 6558521.248 4521375.838 4969442.927 50278720.15 36730045.05 26877549.16 45325552.52 52816596.82 50017695.01 27698604.55 30905482.01 Heterodendrin 408251.6396 545621.4811 1348577.551 12624667.74 11158905.06 8360137.92 11987103.19 9720241.959 10610127.03 10391979.28 10426354.24 Hexamethylenetetramine 16619000.57 1560865.532 2023374.838 548430711.6 633730859.1 20918445.9 375320030.8 2647824932 484939737.9 1449841841 628647447 histidine 80447750.19 95091449.92 56212427.92 2734350385 2206363582 1589130106 3241154132 1878425667 2155538830 1847897843 2465295267 histidinol 24340062.18 3579129.682 8901646.53 167781030 168206552.2 18716768.38 157164739.4 98539799.8 171965355.7 130147311.4 147417766.5 Hnv 436090.0843 443514.8417 593194.6812 66452150.21 62314334.58 48452477.04 79783496.9 59520416.24 63807627.87 56410887.08 63647391.56 Homo-L-arginine 541900.5462 186684.9106 474523.9118 798666395.3 1099600375 1047290636 1085469664 1036387191 1150773023 1006449830 1421937222 homocitrulline 298008.7072 245452.3732 259365.0361 46806048.93 43661211.97 66910038.08 36833061.72 57316469.02 46314825.73 64500925.77 47778349.03 Hopantenic acid (1) 3119427.357 2726248.996 2715254.172 95509841.72 88584251.06 48161268.46 113991679.8 56421282.5 87395608.73 71352847.75 86139587.13 Hopantenic acid (2) 1629070.078 2404729.491 2036152.496 17260367.42 14986111.59 5873896.876 22723206.59 11555207.32 22803818.22 5765941.091 6275768.1 hydroxyacetone phosphate 222453.2537 191002.9028 185237.6335 20380145.79 19555043.43 17370129.81 18355133.57 25617754.45 25767517.35 24199532.27 20111506.74 hydroxyproline (tail) 3901339.622 2219536.536 2297480.02 23411390.26 21687368.42 15598904.53 29486110.46 27120740.73 22981026.1 21381848.55 16809345.47 hydroxyproline/5-aminolevulinic acid 12324794.33 13148466.72 12727253.94 66866705.24 62068403.29 50087639.05 73291563.11 49595427 65755468.02 47220125.25 59993307.79 hypoxanthine 14445894.36 13949008.5 12834962.36 916349293.4 1346494830 869868725.1 1692364081 1161664959 842134345.3 1287333562 1643230298 Imidazol-4-one-5-propionic acid 20230288.34 19339257.31 18327988.34 90577892.49 82315058.65 33579261.14 99041868.15 55752233.33 87265419.59 65880966.09 86861932.87 Imidazole-4-acetaldehyde (1) 376796012.9 318536432 298817386.8 3609014615 3772286232 728923304.1 4040341841 3281419993 3723445024 3589987420 4371794514 Imidazole-4-acetaldehyde (2) 38940786.47 30656188.76 30756237.44 184338437.5 187269372.5 66550360.74 175869836.1 163021732.8 256346285.5 153196633 191145501.4 Imidazole-4-acetate 40087704.33 32311543.61 34658140.78 127464842.4 137166537.7 62057437.2 126939199.9 95305817.82 124412676.1 108597990.5 133859539.5 Imidazoleacetic acid riboside 11047707.04 9047233.891 8686063.902 161330101.7 163125353.4 114215903.8 107737843.5 158748587.6 119753454.8 193904648.4 139845544 Imidazolelactate 112565342.4 81944903.28 95190418.48 3288632847 3010049488 598040158.7 3448512520 1572902209 3171369753 2567913540 3252210617 inosine 425522.9954 412788.7492 336580.5903 25635433.37 29335406.61 27734768.72 34224604 29339747.87 23732335.03 33404427.54 40985312.25 isoleucine 10995038.26 3191812.21 6959667.301 1002795652 922797504.8 725141662.5 1203572063 846190769.3 997080050.7 863125413.6 1015179764 Isosorbide 5-nitrate 169161.9377 104229.0634 117087.1702 27320864.17 23530901.31 18773505.09 27001263.31 19373043.14 19909855.35 19270822.26 20789808.33 kynurenine 2802261.897 486550.7852 490227.503 37506708.25 51081243.42 14616178.43 62544567.74 34618647.66 64490428.25 47195367.95 88580181.56 L-allysine 13014278.7 7416185.107 7822993.349 150319083.7 138596388.1 103945052.5 153257027.1 108481022.9 155355616.2 129299554.9 153269799.6 L-dihydroanticapsin 465806.1336 2601600.327 373468.0721 214044701 260098950.9 217806368.7 259291428.8 157241548.9 173616683.6 161267432 196977727.2 L-Ethionine 178054.4663 128509.1493 136970.3824 41730634.14 59548542.39 47023662.19 61982468.23 37991433.01 45849408.66 44056166.69 45976922.64 L-Lysine lactam 10578634.47 6663506.843 6907165.24 120960304 94800978.91 73203904.61 117261353.5 87480979.69 102664697 78276214.6 97397044.8 L-Prolinamide 22449807.63 9227113.793 9189772.157 66797554.78 44511212.5 45580110.86 56527479.17 48240949.7 68758080.72 41848035.96 55475836.04 Laudanosine 215223.7148 283088.9608 522805.35 3275314.124 2021827.307 3325458.184 2182265.261 2400291.442 1544741.757 4191882.622 2838509.157 lentiginosine 8842480.753 8258642.299 7746243.818 1116023156 1569008023 996833921.7 1365142835 1226989670 1015024856 1352143443 1236565343 leucine 13313217.02 8145436.879 10260112.56 2585984259 2228586091 759833246.7 3131076012 950944649.4 2189526951 1012750149 2364863396 lifibrate 9585858.722 4909789.486 5095882.783 23848459.66 24279297.51 16355493.32 23217231.13 7573759.99 23398377.72 22774757.78 22930348.57 Luciduline 221265.1721 177190.4025 178804.6237 1530348.112 2316586.83 290025.3999 1563030.169 688762.6733 1231331.72 773221.7088 757081.4302 lysine 16066224.5 9092491.107 11052273.82 4541032768 3364920635 2748235617 4452529301 3081076520 3681747047 2838829411 3678748374 Lysine degenerate 2723746.898 316482.9097 793472.9854 32550665.44 41109677.88 8992862.014 15238971.94 13221223.21 19300986.05 14776273.37 17190655.91 Maculosin 311203.5026 205165.8056 193706.5287 9284859.674 8208296.788 1335265.925 12318072.82 10393725.93 4776697.68 6471835.116 10382644.47 Medinoterb acetate 5453590.048 4485159.818 4147854.023 27888582.11 19228074.66 10282561.03 19722206.44 18261038.37 22727307.8 10017921.83 13992956.13 metharbital (1) 42580742.08 36905531.03 35649021.35 166728939.4 147849683.1 66076759.32 143834577.3 84918362.81 155234245.5 111673888 129211522.8 metharbital (2) 15286671.97 9341954.245 6315336.393 51859101.17 59762602.74 15024882.6 78891208.72 26740192.93 54786969.37 34572752.28 67953988.49 methionine 496142.5597 409068.2799 406219.8337 574288352.5 351776863.5 1172105967 545464207.3 435714473 459914553.5 351357932.2 404217701.2 Methionine sulfoxide 12547516.62 2398739.674 1301751.94 5023835290 3748087226 1998328325 4597469266 3725092785 4634304435 3907909236 4255117249 methitural 8502135.926 6286377.001 6590861.469 27674517.65 26023336.42 7607933.33 29570361.38 19410501.84 26558393.29 22629026.82 26163917.73 Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 58095504.47 52762636.82 50261907.71 312856141.7 246209069.4 121738346.1 307408133.2 318523415.2 212232742.3 334585565.1 247222793.8 Methylimidazoleacetic acid 509203835.3 456239299.2 423854456.5 2735341558 2524922613 909530994.2 2785689405 1961187418 2793227806 2582105466 3078018835 MFCD00036904 1178499.389 304234.7637 319949.8116 14009130.12 20150550.83 23873910.04 36372033.46 46131697.29 50320701.93 44349094.1 41864493.53 MFCD00127891 (2) 5286461.937 2732246.665 1521173.885 289196694 250173030.9 217702082.4 231028331.8 225069645.8 210807830 267895321.8 226112049.9 MFCD00127891 (1) 2546053.138 1954148.152 2027852.327 37211688.01 33090231.68 17055943.04 43027264.27 18172721.28 30681195.34 19833412.84 33227480.51 MFCD00215933 172719.0528 138208.2431 149803.2571 28234758.66 20076687.34 42422592.49 24431379.1 26007403.7 25064849.29 23473684.5 17593810.27 MFCD01318772 349635.0343 287973.9647 260439.0479 20771325.01 2620336.143 1581020.135 2577656.059 2506125.321 16553799.04 2395931.309 2643277.296 Midodrine 318166.3952 273184.1591 269719.4609 14240422.67 8677975.497 13639305.57 12418457.13 16355788.89 19450400.84 16665446.99 16286379.32 Mimosine (RT = 2.163) 517710871.7 482948825.1 436235161 3023869337 2707637460 944330433.6 3049762493 1698969573 3002549454 2093638956 2712003965 Mosapride 170845.2268 89289.46819 70792.73138 2584204.66 2363087.126 4842161.024 3375526.203 3811039.186 3260492.153 3673465.367 3168360.793 Muscimol 249208.8696 204440.4182 1437232.423 74660702.5 71367141.76 83566246.83 73381926.27 82312750.32 82041350.49 95298149.57 63161842.3 MW_102.04705@RT_4.869 1900229.751 1429536.317 1088702.609 44756239.18 39598299.44 25068326.39 52617508.32 25546305.75 31242570.87 27856636.26 39799579.76 MW_112.06380@RT_9.852 11432949.8 5529348.695 7194790.397 41355443.44 40717135.61 25225494.88 46954240.4 38981028.77 35559653.82 41697343.51 42507973.02 MW_119.07362@RT_4.865 98434638.63 75774228.55 62208755.37 1826203140 1624329980 1058505647 2168495410 1098259587 1318321439 1188662125 1608648338 MW_123.07983@RT_7.026 52123337.86 20952901.7 23099155.65 128828332.3 126891860.6 92181345.9 160416837.1 125418825.7 117678232.1 93838489.49 115977683.5 MW_138.00668@RT_2.282 411340.9129 324380.2353 306262.387 32360275.67 24199446.58 2557621.261 35201489.16 7516399.75 29910922.51 17686485.2 31462177.14 MW_143.10600@RT_15.220 4896932.167 174776.8621 209660.8583 14089489.84 19794144.26 12055457.69 15121725.52 19791066.57 22749587.14 11504683.46 16208618.1 MW_156.08958@RT_2.615 21022185.89 17534719.74 17665546.58 126711751.2 118834167.3 18311956.77 134968196.7 88253145.21 124408902.9 111983305 132231650.7 MW_157.08528@RT_14.670 17473050.85 12912617.11 14557755.8 120143578.6 99357125.4 52418775.88 131494200.9 78219403.19 126951699.3 108187424.3 150443669.7 MW_168.12646@RT_2.542 5605609.633 5124409.047 5519188.596 102325256.7 63041089.59 14669127.83 72082842.87 38368837.5 90702935.52 38169740.22 40016631.09 MW_170.03291@RT_2.283 1057159.85 353741.7508 349375.965 262668847.1 212163179 31902626.79 278768773.3 70887311.09 247766262.2 152691580.5 264830614.9 MW_172.07373@RT_1.972 201913.6548 266171.7022 146507.3152 9512503.9 7317927.415 4973368.886 11981918.36 5383562.641 12076758.21 3014734.302 4228052.813 MW_174.13701@RT_11.699 316631.3857 210443.0991 206551.1178 631081154.4 529859674.4 471801910 566878696.4 467503503.6 483683304.7 501683592.9 474679373.3 MW_182.06938@RT_2.194 88139108.18 79366567.94 74484759.01 855544465.2 739007386.1 214978039.9 830361463.1 336778093.3 793756313.2 537557677 769548030 MW_182.10569@RT_2.096 7125778.145 5711880.363 4292043.766 45710988.23 28268227.46 10035164.91 38725410.96 16946392.87 38038178.58 17314639.01 15595173.27 MW_184.04857@RT_2.279 14514509.6 14504460.51 13440435.14 2703138429 2175980440 320212198.8 2891668105 762380146.5 2553568900 1576513514 2670941328 MW_190.13186@RT_12.889 1305313.516 267559.7624 330853.0995 221223585.6 182023069.1 167162568.2 266844676.9 112006724.4 155684984.8 145467188.1 160052226.4 MW_192.14765@RT_5.742 270948.8883 222368.1756 214709.885 207786976.3 126120895.5 136248430 188577915.8 134413443.8 176068905.5 132912261 100585728.8 MW_196.04854@RT_2.020 4558006.334 4160863.484 3644825.016 255106479 198714734.4 45962617.14 283173951.2 85814597.22 234179928.9 123504870.1 220875350.4 MW_201.11156@RT_6.917 18051652.56 15765270.36 17114621.45 967835084 920927811.7 64959151.04 1129600222 366074393.1 1072467988 704211537.6 1043676536 MW_202.04554@RT_10.888 106544.3231 85477.7164 85407.15017 1407877.559 4252317.774 4630172.105 5054628.743 2752042.103 3442804.767 3097286.967 4337279.203 MW_203.12715@RT_9.480 264804.8197 181874.0265 188462.0582 21468069.37 19651004.97 18786772.58 14833697.96 15966984.72 18131908.52 15748181.96 16724277.34 MW_214.00900@RT_12.421 1677704.144 642060.238 935496.4112 89370352.77 111360125.7 92791165.72 128687129.9 117025934.5 106267914 111564344.8 115738147.5 MW_215.04261@RT_1.974 5376068.563 6794300.752 14735593.33 122216820.2 127020910.9 53047231.61 107158933.7 76568069.14 116650141.4 140328020.8 119875975.7 MW_216.06114@RT_6.638 367843.4988 371771.8138 359779.3447 21807553.15 24362240.19 32135328.12 18057111.7 23839434.51 16166221.27 23608885.47 14759953.95 MW_216.09981@RT_1.970 2089083.42 2175061.765 2016141.144 80017940.01 55736005.24 34577446.12 97522707.96 34707942.76 98645156.29 25616969.89 32629236.99 MW_218.16307@RT_5.460 287782.3319 243981.7202 221586.235 104926000.2 88463897.55 63723986.59 105350826 85442688.23 93577666.06 91622555.9 89080554.46 MW_225.07499@RT_4.711 432589.1504 379038.1176 498154.7837 128425518.4 84155652.29 102725042.3 120167602.5 95898397.42 107535079.2 108019944.5 100609448.2 MW_226.05853@RT_2.614 20753047.91 13448618.3 20061485.02 107664576.7 98051030.84 48207659.29 101996308.3 49888580.49 96951015.85 92900399.78 98468863.8 MW_229.10628@RT_5.543 6043476.424 4967030.544 4776231.182 50588528.11 50297273.76 12869473.63 56966931.21 25281831.98 51415490.47 36334055.07 58956935.36 MW_230.09040@RT_10.434 12121141.73 4166584.778 4759820.523 50928947.84 45334841.56 33994246.48 52026146.87 39431604.11 45638767.41 43471445.92 47839687.73 MW_230.13792@RT_8.627 269607.0902 212208.0292 215959.824 11943986.36 17767793.4 16528820 11082595.18 19593475.19 15612272.22 18641129.82 17921162.83 MW_231.11079@RT_6.874 1688888.105 1608380.688 3758910.495 19004821.32 18102548.45 17774495.43 16423027.93 16015973.25 17291677.54 19092505.77 14358429.43 MW_234.08527@RT_10.478 6876507.479 4880335.454 7102506.196 100428217.5 90102501.24 66186037.46 124302688.9 72321609.58 88640297.48 65020155.64 84210029.22 MW_234.15798@RT_5.951 1109368.189 244363.7735 199249.8664 770598755.2 503276449 286936726.8 819042915.6 289581404.6 342296364.8 324722415.1 366717125.7 MW_237.03086@RT_11.836 136197.9336 103784.1337 116674.7111 10200424.67 9293437.514 8086035.552 9166661.832 7731634.014 8024497.214 8814730.076 7821717.244 MW_245.17390@RT_13.879 238982.6234 171478.6968 212518.0687 67661747.1 60200679.35 59154790.53 54248194.97 63138698.06 59382264.1 70565719.05 68856956.03 MW_248.06443@RT_4.053 1342647.983 443390.9516 1066273.95 56988727.52 40542759.7 4547749.446 36059413.77 5433703.878 38164030.9 17563619.78 18124593.71 MW_248.10026@RT_9.781 (1) 104018607.7 94307192.75 87609616.42 501887942.4 447235148.4 110416395 516913635.8 185928539.8 522524658.2 465467110.1 592003616.7 MW_248.10026@RT_9.781 (2) 7165109.239 5960432.401 5581666.208 201817552.7 155903459.4 152903364.4 177096054.9 160363945.3 157867146.7 148377846 141976342.5 MW_248.10085@RT_8.016 (1) 10776667.31 6977020.132 6484980.5 155127578.2 147180503.1 25750568.26 177827417.7 62142485.98 143948533 118559358.8 161255113.4 MW_248.10085@RT_8.016 (2) 9550116.919 14055543.64 13447780.42 165340982.1 131582830.8 25750568.26 198484771 46036225.91 159768077.1 73810491.17 153456302.7 MW_248.10085@RT_8.016 (3) 11975505.83 9283030.732 8226093.773 46207569.12 51617908.97 18662507.56 56736028.79 29284255.59 51350559.02 44830636.27 46965823.61 MW_248.13723@RT_10.001 (1) 233800.0897 192010.1673 207272.4986 110400147.7 71012632.64 10009612.73 103721863.2 22189308.52 86419162.98 45191818.4 80142752.36 MW_248.13723@RT_10.001 (2) 286231.8583 234595.5867 232021.6501 78720865.75 54694251.19 9074802.227 66603229.84 21452138.71 58339297.61 41399801.25 60657202.23 MW_249.03070@RT_13.154 164333.6668 127457.5775 159219.8602 32761071.19 37851705.13 32952752.64 26523626.34 30647029.74 28062263.42 28731379.1 28880506.03 MW_255.02291@RT_12.423 137425.9218 110919.4459 129980.4749 20068524.25 20735263.99 15793134.22 20924833.09 20134270.18 20056666.26 18636912.65 20353341.17 MW_256.06953@RT_2.166 6718430.752 5808375.78 5595102.843 63286229.48 110159303.8 18038619.16 42541450.49 32195305.65 112575108.4 40275529.66 60458608.63 MW_259.16439@RT_13.838 213999.9157 153552.6983 190301.9062 38090243.86 25336111.03 20859109.89 22279514.34 23379615.4 22123078.4 37428244.2 40761131.15 MW_260.13721@RT_6.892 1210556.953 192806.3321 561384.9195 130820359.9 106999427.6 98318766.29 117871665.7 83202605.66 104543730.2 88835954.96 91033727.03 MW_265.11615@RT_9.534 1488724.685 5060452.66 483831.0749 13815657.28 11132839.41 8230986.551 7287303.345 10468350.05 9443669.215 11746979.27 9175018.971 MW_273.03346@RT_12.439 138577.2093 111848.675 131069.3881 4285376.607 6972524.273 4237725.864 7241372.049 6850736.259 6091346.351 5807200.884 6959593.962 MW_275.13687@RT_8.237 302857.2623 259462.9737 255167.563 43644282.65 33491130.44 24192642.08 28351228.21 27245997.26 23093997.99 23944399.71 26827019.62 MW_276.14328@RT_10.113 255398.3312 215891.7936 219986.0716 76998568.69 48436867.18 6549393.872 71154771.34 20520555.13 68137736.34 40372590.82 68038260.3 MW_289.12743@RT_7.045 678917.227 1188935.109 254167.512 25728087.44 21059447.63 10924531.08 20539014.39 19024278 23863698.47 20869447.78 29998205.78 MW_296.04943@RT_12.425 135704.3152 109529.8998 128352.1413 23708845.22 24858145.61 19513525.48 24458325.06 23081502.85 23199474.63 23480947.73 25295238.4 MW_296.20981@RT_1.936 290169.2599 185969.0673 206308.3247 50367208.92 46581354.29 7707002.257 53671633.35 29663165.99 55825373.23 47749734.06 59099536.02 MW_297.04530@RT_10.230 371695.8301 953515.8406 291167.7946 44875618.36 41636614.74 39323866.32 47064665.69 35504122.41 43620607.86 30945732.66 34028574.97 MW_299.11162@RT_2.516 1033139.855 2452118.005 2726124.197 26803286.66 21736369.12 5977971.574 23075788.18 11150863.21 25415530.83 9635996.558 27306135.11 MW_300.05936@RT_12.340 1287012.498 922527.5937 789181.6578 5265100.395 6527944.223 3277219.676 5108082.139 2273541.024 4877314.074 4574963.985 4599220.27 MW_301.11732@RT_5.003 354126.5444 438670.1005 358505.6802 37047283.4 45261347.26 26681352.98 76742889.12 30372395.86 28378476.86 37202927.03 56557333.08 MW_303.15422@RT_11.640 164477.6227 132103.0664 131039.7766 222492322.1 139775730.6 124563912.2 192339307.4 120710233.1 175784553.4 130384263.6 160253605.1 MW_303.17938@RT_10.309 198705.5647 175142.0158 165704.3426 20302810.5 18981411.02 13581746.13 16092802.29 14505368.54 15492127.08 17620206.04 14383447.46 MW_310.18897@RT_1.849 3647612.701 47502.20432 128913.2496 40919853.48 35401690.11 4571901.188 45887996.65 14773917.69 41360679.79 23307959.82 39908903.99 MW_317.19505@RT_10.542 146377.1657 116899.2601 126318.4441 9208203.902 8589203.98 6632300.98 7810706.035 7508217.459 8158541.151 8438554.237 6887537.504 MW_318.10622@RT_11.197 1286959.094 244407.9395 1220777.826 18800169.96 17832200.18 14616306.11 18354446.98 16593046.97 19176082.57 18634300.25 18112273.4 MW_321.06957@RT_13.811 150271.1104 110475.4723 146868.2352 13244605.71 12404581.77 12315874.82 14181112.33 14470731.79 14341484.39 16495927.95 16552291.37 MW_323.22076@RT_1.977 3066297.079 217160.9835 228378.2921 10566809.22 14230972.75 630819.6656 13258605.01 3413402.765 5410240.182 6814328.455 5247110.616 MW_324.15331@RT_13.690 183419.2455 141929.7804 165968.4164 5784973.245 5273840.051 3766809.809 4382110.711 5583271.263 5022287.508 6405630.319 5148641.879 MW_331.18574@RT_9.885 171077.8184 123473.8188 131603.5182 21481335.27 16520931.31 11377556.21 20190976.64 10272068.72 14041620.02 11683425.41 14152543.23 MW_349.14851@RT_11.447 177474.4556 144498.0112 143360.2104 25972895.38 22792923.51 25216508.42 13684234.84 23589523.66 22097087.48 30451659.16 22328490.86 MW_350.15117@RT_8.553 254239.4699 243979.4345 236734.8314 9877952.162 7825842.806 7510286.317 7756229.656 6122615.831 6810936.126 7611675.564 3673198.648 MW_357.19331@RT_14.070 261103.55 257703.5114 242802.1545 257396135.5 210220338.1 241677288.8 268867337.7 201692583.8 224429274.5 201459673.1 271609953.3 MW_368.24245@RT_12.683 206019.0398 161696.7861 183129.2178 7054400.225 7119775.625 5472100.695 5923822.147 6958121.909 6987953.496 7964780.656 6212050.032 MW_368.34420@RT_1.924 205439.0862 95012.82824 121114.3008 3227009.167 3583159.84 1553770.344 4065107.493 1962671.118 5610643.03 2153839.708 3255715.422 MW_374.10730@RT_11.416 200864.7873 163542.1965 162588.248 16604375.59 14403769.15 11162086.9 15356051.07 13881606.31 13727626.46 14282072.92 12991390.92 MW_377.13226@RT_7.361 574129.7099 412340.9659 2192859.743 6459161.406 4415171.502 3258419.963 5746534.561 4229248.608 7461573.359 9252366.108 6664031.703 MW_377.14332@RT_11.076 198261.8316 156879.221 156751.5282 5456511.069 4358007.186 3893642.83 3995922.734 3948923.048 4465530.438 2814565.409 2899130.177 MW_385.19950@RT_14.698 252531.4885 214466.3982 245871.6829 94668724.03 53440958.05 51914794.15 89553348.28 49183750.17 79735791.84 57071640.43 97257968.91 MW_394.13506@RT_6.603 270062.7206 238573.486 235183.8225 4194255.401 9467887.324 3645625.225 14508941.27 7054203.983 2330295.961 8741557.299 13111383.26 MW_398.24318@RT_1.731 6957204.25 6060053.345 6966748.034 178362093.1 33491916.8 26142956.4 37202938.36 26244238.43 24888480.29 32300595.54 23424271.71 MW_404.15447@RT_11.236 205537.4457 172720.2817 173141.7357 12909062.94 16923023.46 8393583.325 18292434.98 10856089.64 13333112.59 9666013.813 11075660.1 MW_406.02362@RT_12.452 91575.85725 72853.80705 82768.01514 1502682.723 1813052.596 1429249.824 1992537.958 1850268.454 1833505.049 1910908.314 2219131.737 MW_412.13438@RT_6.720 300445.127 247394.5844 191255.6722 11427135.95 11877405.4 9587299.158 9375186.387 9941628.09 9390272.548 11483366.9 8103201.112 MW_421.21755@RT_10.392 178787.9588 148261.7156 151390.6301 2893613.441 3211435.519 3709807.975 1518206.563 3164888.557 3028274.343 3596486.496 2734563.71 MW_448.34116@RT_1.759 28386003.32 17696071.05 15435391.13 123174728.4 142863292.3 39496628.81 45080997.6 179828546.9 127420434.3 42492963.03 33182052 MW_449.13409@RT_4.634 302753.2512 276540.3725 242737.6217 35393584.27 37986511.89 41215605.02 39222663.07 27004504.67 29327366.04 28891699.68 31326508.56 MW_454.18162@RT_5.214 279085.4067 228807.9159 234285.8396 9106177.258 5926384.082 10966015.86 1809319.992 9343444.631 7159753.305 10399150.19 5149793.005 MW_467.30117@RT_1.989 412201.3586 315346.9554 297754.9578 2805558.933 4043809.658 5601364.028 7833376.89 6076960.823 6734952.493 6748629.643 7482146.944 MW_486.17144@RT_6.476 315091.2636 259955.4523 248911.2844 167299507.2 354626251.7 110245081.8 548159927.3 241618744.2 99562638.01 306464827 531891750.3 MW_486.20679@RT_13.608 191255.3917 147993.389 168221.9583 3491039.926 3731943.784 2532555.024 2589179.631 3905304.034 3442126.377 4391245.275 3090722.857 MW_493.19609@RT_4.626 245305.6699 224066.6981 196678.0362 7045632.14 1935908.027 4610387.512 896430.7256 8839805.192 4273682.617 3077589.148 9739801.34 MW_494.19230@RT_4.615 248972.1835 227415.7589 199617.7265 8012436.568 1935908.027 22673238.67 900738.0535 8391940.335 8633875.195 13648709.87 9739801.34 MW_519.33305@RT_1.876 363418.174 277371.1198 259273.9902 640210.7223 2342921.465 5848000.17 3297457.014 10453505.69 10852255.93 7905666.241 5751636.477 MW_531.37766@RT_1.726 180195.0117 81562.13249 81845.80369 5369685.089 2312119.061 1486430.66 2225538.741 834799.7291 1926614.902 1300737.618 548553.561 MW_543.33299@RT_1.865 307580.4558 214088.4415 215786.7742 2688306.844 6714324.859 6647419.911 6686567.864 14191528.87 12092359.46 8546267.719 5191214.701 MW_567.33266@RT_1.833 334605.8872 186122.3038 215442.1045 582379.6539 563607.6027 1987210.212 928577.0287 2875967.519 3312446.04 1690578.633 692611.2715 MW_584.26375@RT_1.956 304629.1527 243948.75 246171.146 9225530.734 6280762.896 6329602.11 7191918.8 4399906.896 4987728.078 6347985.925 1999249.104 MW_729.53081@RT_1.720 122457.0186 51296.94145 55620.81333 1455019.556 1055073.713 823195.3648 1290144.057 204014.2281 807646.4967 207029.6932 244539.0614 MW_805.56206@RT_1.712 160797.5419 72782.20573 73035.34055 487166.0712 1010679.37 1021741.746 1427622.369 2066547.215 4312984.459 2097134.22 3076620.536 MW_83.03722@RT_9.319 3438233.269 2331346.625 2638705.911 278483056.7 262564476.8 208554118.6 296092385 237125953.4 247550977.3 248983239.4 267984729.7 N-(2-Cyanoethyl)-L-glutamine (1) 6463545.517 5043321.083 5629914.615 60457176.49 47133898.48 8424261.348 69217474.02 28396108.04 60622689.38 32919383.74 53777261.94 N-(2-Cyanoethyl)-L-glutamine (2) 2199176.523 2241149.383 1693426.749 31101902.23 21022434.93 3284576.467 37238278.52 8103165.419 24504207.16 10597220.21 20443087.6 N-(3-Carboxypropyl)-L-glutamine 43897905.1 31442597.77 50288340.86 486915239.1 412546342.7 149749252.5 552670734.8 350671970.1 539596939.2 492385435.5 751078450.8 N-(4-Amino-1-carboxybutyl)glutamic acid 2214130.615 2196786.982 4590088.886 26983547.28 25122062.22 6793519.708 31389422.57 9627897.597 26570744.75 24376148.97 29095583.35 N-(4-Oxobutyl)-L-glutamine 5740037.346 1802649.466 3243549.906 96479859.3 90705832.67 11754173.72 99666061.5 37627278.02 104330558.8 80571425.98 110516170.6 N-Acetyl-1-aspartylglutamic acid 875175.2467 824653.6136 316371.5481 104228852.4 89076349.84 76872456.68 80889796.03 89513716.31 85672721.75 101738095.3 82679592.92 N-Acetyl-6-oxo-L-norleucine 20872949.13 16174665.58 16622531.14 68515877.27 65803232.2 62240325.07 69524579.64 29796485.84 68065362.07 69325263.36 66168882.34 N-Acetyl-b-D-glucosamine 11866423.01 8959884.765 8005773.71 70068965.83 32515285.36 19830130.12 35913858.54 28167823.83 28357750.6 36498625.51 24266185.97 N-Acetyl-D-quinovosamine 11610978.93 11012592.53 10543326.57 36097267.51 43420864.74 20161825.85 39181291.31 24938201.36 35300528.37 41583418.3 45732324.72 N-Acetyl-L-glutamic acid 13807967.62 19481900.5 18276713.41 132576197.2 131252406 50964273.58 120896351.6 87782344.62 123808729 147176019.4 129417799.3 N-Acetyl-L-histidine 2281225.542 381757.4709 2809272.348 41308601 32848810.61 37523465.01 40772769.78 40471672.94 42263704.38 47845610.05 41449056.7 N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1) 121344476.3 129147689.1 111584991 662981000 753023818.9 271964106.7 679784317.5 486474790.9 657582574.4 1094157556 801464316.1 N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2) 127452500.7 127306860.9 105454714.4 526768016.1 595708426.2 313189019.3 499074223 442984223.4 547209546.4 739605205.7 561051014.3 N-Acetylleucylleucine 3576615.953 216790.2545 198317.3263 8336383.171 8202935.874 7435868.032 6621988.443 6806310.797 5303839.073 9437291.41 9108266.06 N-acetyllysine 11721292.01 21614277.25 8834781.787 140081197.4 131509798.6 108158569.8 140474547.9 96619250.66 107655363.4 101163049.1 107054952.9 N-ACETYLPUTRESCINE 13811791.34 10830145.13 11176872.57 71839683.89 57576127.93 43997530.98 65718730.75 62728250.65 63668060.86 55617613.79 60150628.68 N-Benzylformamide 12155535.51 10422500.96 8934107.527 146293925.1 127369209.5 92297789.68 168392851.7 87821961.78 96940018.4 91624968.8 104097506.9 "N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 85678729.12 234038.1905 1177629.965 29984598.58 27842039.57 324985.9366 30866904.57 33328637.43 31795349.58 741541.9873 237417.9618 N-glycoloyl-D-mannosaminolactone (1) 9959511.869 8448441.23 7281091.373 51078422.84 57135807.76 21401051.11 50245014.48 47782293.11 47514755.64 68363966.16 48700484.16 N-glycoloyl-D-mannosaminolactone (2) 17383477.13 12972235.52 11097887.46 57540296 69894571.36 50498779.75 74667810.98 38346492.54 71874140.05 63528826.17 79196518.58 N-Glycosyl-L-asparagine 6391213.363 5370546.206 2216820.765 28479667.02 27005645.33 20411829.76 61666568.97 17649798.27 26328830.05 28120880.95 28590284.39 N-Methylglutamine 8751694.864 4490654.807 5542513.354 93462201.06 93772760.27 18519672.13 92189835.08 48952594.69 98510330.52 100262551.3 104963262.8 N-Nitrosoproline 1214293.591 179126.7621 925611.9414 10102537.44 7664008.382 580292.8816 12809792.64 1756665.106 9820021.879 3950581.878 9328044.431 N-Propanoylimidazole (1) 32229620.83 26689180.8 42050026.71 238518174.5 301052228.5 84903060.81 353207093 227070551.2 341105340.9 280395256.5 336101418.4 N-Propanoylimidazole (2) 52053850.3 44404790.64 42889420.85 230630483.1 203202191.9 54242902.09 205076310.1 138611973.5 233511256.8 206377282.1 207286698.5 "N,4-Dinitroso-N-methylaniline" 1096740.323 604211.688 946324.0189 56171205.72 49707367.13 10282066.47 58001887.08 28943852.43 52038131.01 46749740.92 55175707.54 "N,N-Dihydroxy-L-valine" 6951261.829 5578053.808 5578221.896 41549302.18 29100289.73 6988754.972 42038660.17 10593187.18 40950302.35 17969242.92 38341231.32 "N,N-DIMETHYLARGININE (RT = 11.881)" 1310043.306 224896.1296 223085.9539 1093581910 834430327.7 643474111.4 1204966953 591672232.4 762580874.9 600946636.9 833025760.3 "N,N-dimethylarginine (RT = 13.597)" 351607.0449 272073.4705 323904.9844 13238405.96 6246832.615 12803625.12 14319171.87 7011429.183 10647555.75 10963610.03 13562278.63 "N,N,N-TRIMETHYLLYSINE" 1359655.248 331502.1235 171389.6819 989779475.2 852558946.4 804561904.3 912386209.2 812231969.6 840910215.6 890918380.6 900537312.9 N(2)-succinyl-L-glutamic acid 12090000.73 2217515.744 6258173.035 32532089.59 34119460.81 18116225.08 32763627.4 32806526.97 32857094.67 23586227.93 24777615.81 N(2)-succinyl-L-ornithine 28937463.45 24315070.72 23266801.84 305946097 279759275.9 105897267.8 331529715.5 200044559.4 276438554.8 280545833.3 395254153.7 "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" 40082352.98 31025469.22 33961341.53 3440353158 3041517049 488350962.3 3737409969 1278576729 3279828443 2558357722 3473589649 N~2~-Acetyl-L-ornithine 9791740.27 4463684.52 4533668.681 705841541 1011916434 549782299.7 1149433066 580507768.1 742649550.5 723974693.8 731250276.8 "N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 330293.4037 282783.426 279999.8998 77442106.31 54798513.82 11606364.57 76480426.11 78552010.32 60611487 60641710.3 64944489.68 N6-METHYLLYSINE (1) 2196393.652 688911.7916 2059416.361 1413415343 1319737622 1199245301 1696808986 911723360.1 1075269846 1064823236 1175994377 N6-METHYLLYSINE (2) 550859.1657 150511.6888 416056.0359 32024143.64 38430037.87 18625838.22 27851305.42 23271997.54 27788638.89 19347453.69 20890005.88 NI3400000 (1) 3774957.195 3062529.541 3149652.242 24640305.38 20511543.38 5737262.087 31029163.88 18406733.93 9057694.835 10184439.66 48084293.61 NI3400000 (2) 6095302.658 5212520.778 4823903.653 39828395.69 34943499.95 13493023.83 39294888.14 27966205.48 34562377.78 29270347.61 36836530.55 niacinamide 52908869.19 50453167.97 43413510.17 303267897.6 340595893.6 250035489.3 365718245.7 272911417.3 243629509.1 346691024.2 378160208.7 Nicorandil 1147123.763 1194733.744 1383658.734 16424553.9 11762235.94 2102725.786 3491587.364 1797750.164 16279776.56 6891623.17 16393472.96 nicotianamine 1173845.99 1106251.78 974326.2152 50209442.7 49449123.25 4976813.639 21527794.71 23695437.8 62400825.3 34572653.29 55888284.53 Nicotinuric acid (1) 265482610.9 248972658.1 232094354.9 963057891.7 779841804.7 359829871.9 974845281.5 500474685.1 983010276 638521165.3 1034654121 Nicotinuric acid (2) 31866356.45 29549763.08 28169326.11 121383702.4 113539605.8 56322711.37 142533894.4 81986906.93 134436277.9 98681817.28 135233497.6 Nitrosoguvacoline (1) 25002435.84 23137133.06 20048646.61 296689435.8 290312255.9 50810292.39 301242071.2 156818317.2 314342479.6 320677392.8 357931847.2 Nitrosoguvacoline (2) 3888190.347 3423417.821 4399847.557 96723613.46 91340407.93 67198002.02 105436450.9 81137395.08 68140892.54 82491658.31 96881203.18 Nitrosoguvacoline (RT = 2.722) 55649685.8 49906654.62 48025186.78 2251054642 1939774386 365355823.7 2321632010 1126800443 2114291903 1669705765 2085228323 Nopaline 254256.6166 182684.5905 179856.1574 13157827.52 14411689.51 8797833.122 13194638.7 10958656.8 10951155.61 10859148 9606290.625 "Norspermidine-2,3-dihydroxybenzoate" 232876.2793 204073.7808 202421.8983 13936865.43 11136054.55 4702488.497 14274538.75 8049567.553 11239176.57 7042120.621 9925819.689 NORURON 3297198.984 1433199.218 685187.4228 11528608.94 11237502.44 1114947.45 10985251.86 5052900.228 11530806.65 6668823.484 11572472.3 NPYR 29592067.85 2765189.8 4035923.809 77721611.01 78150421.13 56884802.5 85674929.68 70847285.83 72174922.17 67227522.08 70877949.16 Nudifloramide 3585938.15 13487955.77 14765679.17 216047959.8 191669063.4 166826533.1 229126771.5 154978004.5 157130745.6 181659522.8 190143113.7 O-SUCCINYL-HOMOSERINE 13295561.03 9552721.349 8581390.189 44729547.97 42786006.7 15375679.28 43080897.54 19695042.7 41013279.64 36168530.94 21545875.47 Olaquindox [BAN:INN] 221281.222 168052.321 270982.1908 22003513.96 20494662.59 2261180.27 27693850.36 4450675.942 24050977.58 17517714.21 16472636.31 ornithine 22986827.4 16648627.5 15560838.01 183360773.8 111986799.7 120188556.9 157322584.8 120558565.1 178878801.3 118053907 149471728.3 Orotic acid 465064.2482 366746.0384 346261.9018 51115468.77 43033689.39 6605412.183 54265140.94 14361516.12 50291877.96 31784602.44 54049445.93 Oseltamivir 600699.3125 209514.3949 220336.724 17186740.47 15273534.14 1281352.198 19771809.82 7960635.049 18663618.39 13405826.58 19939559.77 oxiracetam 11043805.91 7828932.348 9401109.909 149072954.4 150655980 36559694.61 164345837.3 89219736.19 144036337.5 136712512 164919164.3 OXOPROLINE/PYROGLUTAMATE 8424216.967 4019672.534 2157926.042 26299070.65 31431951.28 27577402.63 27384906.66 28134528.55 32705308.97 33208256.6 31146045.06 Oxynicotinamide 67521387.12 48978435.2 42425379.14 223017483.1 183942546.2 113149074.6 235624213.4 176593674.1 228118442.1 198525474.1 231852075.9 p-aminobenzoate 5033458.34 6119668.567 5862357.867 1046735536 929089547.9 932002951.1 1027667466 1024042565 1136030205 1090909969 1034174552 Palmitoyl sphingomyelin 222819.8184 103051.1843 110082.4171 351046.0971 874697.8878 899230.8958 2549652.269 808091.3471 5368945.106 1101113.359 4463154.913 Palustrine 414043.5837 326511.5404 308274.6508 7743515.638 25167880.34 2560491.163 19042860.9 3138266.872 6023266.496 6102586.879 10049067.88 PANTOTHENATE 6542746.085 450582.9343 1142355.157 10288097738 12125987909 10152659754 12185704815 7302797848 8116035342 7828829056 9161539979 PC 212093.5878 98090.44617 104783.2054 1039860.12 1659758.306 1623030.191 3323287.111 2878987.199 7199898.724 3570678.668 4903566.39 "PC(20:1(11Z)/18:3(9Z,12Z,15Z))" 162905.3902 73736.28656 73992.73965 422352.0031 554824.6055 757944.5258 1765080.859 1814762.086 3099112.626 1460880.765 2382976.796 pentabamate 758077.6151 282963.1602 363429.6656 34710359.46 26434453.05 23758257.04 33787876.51 26210177.94 33745604.26 30048650.74 32267007.55 phenylalanine 181910813.7 139516331.2 114526357.7 3303196868 2927516567 1885586619 3891242085 1965245438 2338486263 2147345562 2862312688 phosphocholine 23629209.76 515813.7279 252333.6425 308216081.4 298521022 290106116.1 344195594.2 303424085.8 316703467.1 362836582.4 318227583.3 phosphoethanolamine 161975.7653 131490.5733 139779.4974 6890410.132 6700389.036 6338249.394 7588661.089 6685631.695 7831260.507 6862029.028 7683008.788 Picolinamide 22784767.51 24900266.45 24494313.1 157481742.9 139849440.7 42807248.23 154793500 105764988.6 154543402.4 143622789.3 168865899.4 Pipecolate 4903473.812 3676510.219 3861061.926 190147500.5 199328593.2 233208707 211507442.2 221381376.4 199810572.2 216198294.8 189678489.4 Pipecolinic acid (tail) (1) 3305599.94 2233647.015 2920986.041 104283194.3 103495043.9 88503063.23 127752745.2 71038923.53 83089253.48 81695699.17 89401835.75 Pipecolinic acid (tail) (2) 2701625.936 2139629.151 2524297.516 15039736.6 12543004.04 12187549.63 15616093.8 12029576.88 14273034.26 13347980.92 14117697.2 Pipecolinic acid degenate 9035039.212 8965638.898 10352522.01 2100093640 1579140837 1289881707 2087932433 1455925447 1706721674 1359603531 1730163963 Pipecolinic acid degenerate 4456061.352 11319278.81 3594195.573 57376577.09 88141321.84 64409563.04 72144788.64 95258940.96 84130241.15 97251463.81 80052538.85 Piperidine (1) 4154663.86 3492191.111 4878427.562 382850803.3 330497451.5 178689429 847646224.9 240273322.4 292288836.1 257091558.1 318806853.8 Piperidine (2) 4724475.565 3278382.308 3055992.084 310594337.1 273183631.2 232420494.2 370015284.2 256372192.4 307215149.8 258005159.9 305572521.5 Piracetam 18293636.2 9885904.547 12709294.43 441264911.4 327232730.9 372832115.3 429597769 448004678.5 528968820.4 456976581.4 402824900.3 Piracetam (tail) (1) 73109121.15 49018915.41 54118290.7 296950725.7 315733469 92826900.74 303269525.2 134480432.8 222016091.8 271767883.2 288360654.4 Piracetam (tail) (2) 33802497.91 17102984.52 14318095.24 64547291.28 58157701.45 88167954.33 63100855.94 72926269.75 57588181.53 60332143.01 70390799.93 Pirbuterol 14036054.69 14144048.16 14150597.19 63890133.97 62129938.16 53062603.47 60917575.74 55248937.75 56913235.41 64516327.92 51319083.96 Pirbuterol degenerate 18986389.82 19848623.7 18195570.7 64247998.09 61156991.09 54125572.07 56330715.12 95182855.41 58808254.09 62881074.78 52045829.88 porphobilinogen 5854754.866 5119225.781 5024828.953 24593580.36 23265818.53 6615623.912 23831585.46 17381544.28 28987175.02 18423512.86 25594334.73 Pregabalin 327078.6675 261109.1893 519876.2407 1768637410 1593490380 906425911.7 1900390416 1190643608 2030232360 1239085836 1559193787 Pro-Hyp (1) 3119675.858 581443.778 1201162.074 409980991.5 334324372.5 318086267.3 274112560.5 325851263 313388935.3 382513791.9 293468234.5 Pro-Hyp (2) 1236484.475 1059317.304 1041780.302 360408092.2 361349114.3 285850114.9 259227698.9 294278818 336293794 378495868.7 253116175.3 Pro-Hyp (3) 3139163.899 497940.8403 1433908.029 47195940.05 40258012.52 39917987.09 40350505.41 34286950.21 38264480.54 41733227.11 42149748.65 Pro-Hyp (4) 13345512.28 8519556.025 8117966.002 48102360.86 39500083.59 16196666.31 52383213.52 21750728.18 41063915.13 31285719.02 51175250.84 Proacaciberin 189840.8792 186763.0723 220892.6619 7020017.267 2562529.789 4327066.783 1304754.268 2041299.967 2282597.737 1941602.27 2482604.01 Proclavaminic acid 13060623.8 10494961.02 4501212.236 35259344.46 41970062.86 17786965.08 78745873.15 24281874.55 34400276.73 31363343.29 36844086.87 proline (1) 98489926.38 18630618.67 13444897.41 7328225584 5968901611 4965039247 8704729104 4841045946 5888546606 4513749119 6305135458 Proline (2) 45058790.64 28484623.09 26780932.95 248412371.7 150003151.1 174154960.9 212206025 160178542.9 236886185.7 158684076.4 209201080.2 Proline (3) 6744492.929 8261472.392 8158535.169 39626019.44 38707248.51 35636519.85 46276139.72 31212809.56 22023866.61 37970210.77 49652133.54 Prolylglycine 7580371.655 6798309.049 4832218.843 159747294.8 153431803.6 120345675.6 149365303.3 128514309.3 139260535.1 136216549 157786316.2 Prolylleucine 638017.0474 1257707.77 678840.7751 52610538.46 49313643.62 35747093.55 45852666.71 46238376.98 45987176.83 51582404.52 50381988.08 propionylcarnitine 1102907.818 505628.9145 481590.8653 187244545.1 104837771.1 84803645.14 156404628.8 93527605.79 156698568.9 89150844.26 102203943.5 pseudouridine 7294516.044 5011617.516 5205547.914 21216587.39 19092264.23 12429150.79 22231003.94 19299374.14 20189221.54 19794222.74 21020627.52 Pyrazinoic acid 11000986.82 7344878.464 8289923.02 303294911.6 283154412.1 54564244.03 328297839.8 145147453.5 291703722.8 239710022.8 310050085.8 Pyrimidine 15068125.57 9341247.586 13028227.12 77775195.72 58714126.64 18641870.85 66017426.04 74872910.92 77040014.06 73557628.94 65373111.6 S-Adenosyl-L-Homocysteine 222015.1401 184773.9141 181821.3071 4780782.674 4554438.4 5454025.892 3225812.752 3956307.946 4189098.844 3950045.29 3703302.301 S-Adenosyl-L-methionine 228544.5404 186572.4416 186735.176 109330917.1 119650593.4 126134083.4 106955160.3 120335825.3 120058450.9 132645155.8 105498311.1 Safrole 2230281.507 1904023.845 1714794.978 7216596.792 6312442.635 5496882.72 7781974.935 4822622.974 6845514.449 11679638.82 5024244.133 Sakuranin 300800.1685 274756.391 241171.7041 9029756.268 9580459.296 10081139.36 9461172.306 7388800.602 6906753.907 6542945.913 7864566.49 Samandarin 210637.382 97416.97049 104063.7781 3529588.623 245917.5816 873204.8073 260978.718 5286618.89 4148437.352 3736099.216 2040770.38 serine 23605238.11 11325017.08 8891533.065 179251531.8 140765287.5 118157783 205337117 132893756.1 142183882.6 121479162.9 157056425.4 Stachydrine 7625678.245 6603802.247 6616553.894 23690489.16 23931700.52 23282062.67 26700129.26 17213088.96 21355030.44 22496000.55 19749846.28 Stavudine 35407079.8 13135563.05 14233986.68 76924052.68 87863681.6 55787385.79 71804058.25 84335655.16 68431888.82 70992460.85 71010788.63 streptidine 227236.8904 189880.5609 189405.811 127892373.4 211680182.5 129825970 195148926.6 184564184.5 219696229.9 187695930.8 238016173.4 Succinyladenosine 1492126.644 1199557.648 1817034.998 57583560.01 52330055.35 45278351.98 51852315.19 51709484.5 44489305.48 51833508.75 45562203.17 taurine 268020.9538 137254.1943 141049.4978 347290388.1 267813346.1 206120650 339333786.3 170575675.3 269755597.8 178153450.2 221946856 Thiamine 776477.4457 641177.3125 673456.973 168363364.4 162391226.2 126576346.7 175321252 141946010.5 159709748.9 147945507.2 154137250.1 Thiamine RTshift 1809600.134 1160622.279 1378916.975 159092702.3 161460387.2 126225232.5 174851263.5 141838771.2 157965711.6 148340131.1 155375995.2 THREONIC ACID 9322154.178 7253976.187 6925449.194 24811243.63 23721221.16 15379572.75 23122705.82 21309932.6 20679163.26 23014990.55 20719345.03 threonine 28110467.18 42035303.14 46147109.26 1652392268 1181236464 1514265647 1348241727 1248302021 1165763472 933767384.9 1043075633 Threonine (tail) 90916812.76 66387207.83 69970607.63 368202124.6 338666554.2 94946848.92 351047918.2 145606505.3 371940211.3 241793383.7 299077211.4 Threonine degenerate 645419753.9 510159064.4 476843650.1 2530848616 2339235632 917209908.9 2327452302 1372813646 2304756291 1961152434 2137744362 THTC 477681.3357 391423.489 375177.6372 94233056.6 56456699.29 192501515.7 88629105.18 68665414.26 78538195.5 57160244.94 66728381.22 Thymidine 55826723.74 67434998.51 47798516.8 223764845.6 207841827.2 167554626.7 204337986.1 296698872.4 205377347.9 250015400.6 234579019.1 Thymine (1) 610018012.5 543411069 521434954.2 14813604545 13557798257 2587927055 14406192002 9471622444 14559254736 13127477761 15580407387 Thymine (2) 18514253.11 7598178.783 7070067.233 51868221.66 84338734.48 9773435.387 51764371.25 31424632.56 55643350.03 72799214.62 48126433.08 Thymine degenerate 14485350.28 6833642.507 7830067.472 64342277.06 28474731.75 17923315.85 23134395.24 39053971.96 34895799.77 38493655.09 38434259.85 thymine glycol 674975.5581 651778.3855 937111.3147 28608444.83 18756495.35 2000946.269 31290007.9 4982580.924 28673709.34 14648010.68 28543892.57 Tilarginine 1674941.905 201351.0581 880593.142 262260484.6 213465088 204026673.9 316868243.6 167787036.5 227405459.8 195425600.4 271105139.7 trans-3-Indoleacrylic acid 78317684.21 70597137.89 60480493.59 691158842.9 767795430.8 643497727.2 836959982 705725704.6 740415248.5 727297461.6 897008421.3 triaziquone 1107002.823 398458.764 420185.0046 147151679.2 159168076.3 371830250 166030946.4 318483635.3 189321134.2 204612097.3 248611828.9 Troxacitabine 1192569.553 827675.6391 273683.762 15006503.63 11439490.39 2834218.634 11863121.63 6936508.748 16260019.76 16039953.59 18865660.71 tryptophan 79621016.88 76217604.99 63845154.54 742453844.1 803100495.5 679291396.9 893559355.6 734489259.4 790779161.8 773611454.2 916598068.8 tyrosine 69492451.18 57986587.03 50817628.21 831134083.5 736669275 523047179.2 967209384.6 499842888.1 557827735 513630691 579185361.4 Ulodesine 978751.3477 806008.5826 778237.0938 18919514.8 16452630.54 4325609.701 20228153.36 21754310.57 24371852.18 20372924.24 26875934.53 Uracil 63215165.82 53523929.71 51495454.25 1499436771 1377823774 276133019.5 1492373234 992023625.3 1484523508 1331968999 1607263643 Ureidosuccinic acid 3304471.271 2826715.45 2747876.657 10245870.23 11090480.08 7864305.759 10446557.28 11206384.9 10070673.2 9666377.156 10591523.02 valine 228009790.4 220875767.9 220165645.3 2084780586 1701938675 1663424176 2474186350 1764779996 2051373326 1614605581 1890087979 Veronal (1) 92571755.18 80915485.83 76221620.13 456491870 421300653.3 201949069.1 428629805.4 393541420.7 430565245 420604004.9 424844629.5 Veronal (2) 24702555.57 75445641.2 34059119.11 1004293632 517301056.2 164372176.7 288812575.4 277002945.1 467699432.9 397599402 505825138.7 Veronal (3) 38995330.51 7761303.809 39621204.11 307839106.7 354043164.2 61110091.3 418274628.6 133940941.7 564408060.2 186211324.5 562944354.9 Veronal (4) 21288178.98 19965859.29 19783696.56 97263592.33 61612026.26 37334733.87 72771039.87 58859778.2 115722198.9 78190830.05 100126052.5 vinylglycine (1) 703841441.3 526531360.5 506190486.5 2757580875 2556214876 952559060.4 2487971176 1368383743 2486721761 2049734463 2219332699 vinylglycine (20 63495029.44 58086479.32 42379858.63 276399852.5 345947095.5 234229305.9 232479975.5 201096222.1 443400452.2 159798155.8 229358097.5 vinylglycine (tail) 15884198.86 8139997.01 23891539.11 111630821.6 25815601.99 37623481.62 116754565.9 74835526.41 74979574.09 62249445.01 65539284.92 Vorinostat 241387.8006 1098150.574 1004557.632 16657660.76 14605762.92 2182546.497 19018176.86 7649720.43 17987783.11 12516863.56 18268966.82 YR0513000 (1) 3134061.874 2649061.028 2669255.652 325367717.3 296542271.4 53327680.97 346258462.4 152519441.8 313487570.2 258031335.4 330752964.8 YR0513000 (2) 2665844.988 3116891.402 3316759.93 28067402.66 28262469.69 5666845.931 40307377.92 10513045.33 36563648.05 20977607.37 41412859.37 YR0513000 (3) 5622595.61 4521870.438 4225276.755 18820211.21 15442651.85 9071097.589 16960126.2 14689388.3 16927317.97 15473321.07 17957921.26 YV8195000 1650407.465 520392.4215 1189362.659 146702107.2 102819811.2 82667113.82 138213008.9 94625014.26 115609871.2 83702990.68 114127081 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags (.+/-.)-1-Amino-2-propanol F (+)-Gibberellic acid G (_)-Riboflavin F "(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" "(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclohexene-1,3-dione" G (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate F "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1)" C;F "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3)" (2S)-2-Amino-8-hydroxyoctanoic acid (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (1) (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (2) "(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid" (S)-ACPA G (S)-ACPA (tail) (RT = 2.367) (1) C;F (S)-ACPA (tail) (RT = 2.367) (2) C;F "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)" C "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)" E "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)" "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (1)" "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (2)" "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (3)" "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (4)" 1-(beta-D-ribofuranosyl)thymine (1) 1-(beta-D-ribofuranosyl)thymine (2) "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)" "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)" 1-(sn-glycero-3-phospho)-1D-myo-inositol F 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine F 1-METHYL-L-HISTIDINE A;B;C;D;F 1-METHYLADENOSINE A;C;D;F 1-Methylguanine C;D;F 1-Nitrosopiperidine 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine E "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" C;F 1-Piperideine 1-Vinylimidazole D "1,2-Dinitrobenzene" 2-Acetamido-2-deoxy-D-gluconolactone 2-Acetamido-2-deoxy-D-gluconolactone (tail) (1) C 2-Acetamido-2-deoxy-D-gluconolactone (tail) (2) "2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose" "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)" "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)" "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)" 2-Amino-4-methylpyrimidine D "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon" 2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid 2-formylphenylformamide F 2-Hydroxycinnamic acid C;D;F 2-Hydroxymethylclavam 2-Keto-glutaramic acid "2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid" D "2,3,6-Pyridinetriol (1)" "2,3,6-Pyridinetriol (2)" G "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)" C;F "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F "2,4-Diamino-6-nitrotoluene (1)" "2,4-Diamino-6-nitrotoluene (2)" "2,4-Dinitrotoluene" C;F "2,6-Diamino-4-methyleneheptanedioic acid (1)" "2,6-Diamino-4-methyleneheptanedioic acid (2)" "2,6-Diamino-4-methyleneheptanedioic acid (tail)" 2'-Deoxycytidine 2'-deoxymugineic acid 2'-Hydroxygenistein E 2911 3-(1H-Imidazol-1-yl)-2-oxopropanoic acid "3-amino-4,7-dihydroxycoumarin" 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole 3-Buten-1-amine C;F 3-Hydroxylidocaine 3-METHYL-L-HISTIDINE A;B;C;D;F 3-methylthymine 3-Thiomorpholinecarboxylic acid (1) 3-Thiomorpholinecarboxylic acid (2) 3-ureidopropionate A;C;D;F "3'-Deoxy-3'-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4-di-O-methyl-beta-L-gulopyranosyl)-beta-D-arabino-hexofuranosyl-5-ulose]oxy}-3-hydroxyphenyl)-1-hydroxy-2-methyl-2-propen-1-ylidene]amino}-N,N-dimethyladenosine" G 3'-DEOXYTHYMIDINE (1) 3'-DEOXYTHYMIDINE (2) 4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid 4-(Methylthio)-2-oxobutyric acid C;F 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (1) 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (2) 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (3) 4-Amino-4-deoxypentopyranose 4-Aminobenzoic acid 4-Hydroxy-3-nitrosobenzamide F 4-Hydroxy-3-nitrosobenzamide (tail) F 4-Hydroxybenzaldehyde C;F 4-Hydroxyphenylacetylglycine F 4-IMIDAZOLEACETATE A;D 4-Imidazolemethanol 4-Methyleneglutamine (1) 4-Methyleneglutamine (2) C;F "5-(2'-formylethyl)-4,6-dihydroxypicolinic acid" "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" 5-Acetamidopentanoic acid F 5-guanidino-3-methyl-2-oxopentanoic acid (1) 5-guanidino-3-methyl-2-oxopentanoic acid (2) 5-Hydantoinpropionic acid 5-Methylcytidine C;F 5-METHYLCYTOSINE C;F 5-methyldeoxycytidine 5-Nitro-o-toluidine 6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-2-piperidinone "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" C;F 6-Methylnicotinamide D 6-tuliposide A 7-Methylguanosine C;D;F 8-Hydroxyalanylclavam (1) 8-Hydroxyalanylclavam (2) "9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one" Aceglutamide (1) C Aceglutamide (2) F Aceglutamide (3) C Acetylarginine C;D;F acetylaspartate A acetylcarnitine A;F Acetylcarnitine adrenaline (1) adrenaline (2) afegostat C;F ALA-GLU (1) ALA-GLU (2) C;F ALA-GLU (3) Ala-Leu (1) C;F Ala-Leu (2) alanine A;C;D;F Alanyl-L-glutamine Alanylclavam Allysine alpha-ketoadipic acid G Alpha-Lipoic Acid_unc A;G amobarbital AMP A;C;D;F AMPA arginine A;B;C;D;F argininosuccinate A;B;C;D;F Argininosuccinic acid Asarone F;G asparagine A;B;C;D;F Aspartame C;D;F betaine A;B;D;F Butabarbital Butyrylcarnitine A;B;C;F BZ7175000 (1) F BZ7175000 (2) C10 H10 N6 O4 C10 H11 N O7 C10 H11 N O8 C10 H11 N O9 C10 H11 N5 O6 C10 H12 O2 S2 C10 H13 N O6 C10 H13 N O7 C10 H13 N3 O7 C10 H13 N5 O2 S C10 H14 N2 O7 C10 H14 O2 S2 C10 H15 N3 O6 C10 H15 N3 O7 C10 H16 N2 O6 C10 H16 N4 O G C10 H17 N O9 C10 H17 N3 O4 (1) C10 H17 N3 O4 (2) C10 H17 N3 O4 (3) C10 H17 N3 O7 C10 H19 N O10 C10 H19 N3 O4 C10 H19 N3 O5 C10 H20 N9 O2 P S C10 H21 N10 O P S2 D C10 H21 P3 C10 H23 N4 O2 P S3 C10 H24 N5 O14 P C10 H24 N9 P C10 H25 N6 O13 P C10 H27 N4 O15 P S C10 H8 N3 O3 P E C11 H10 N10 S2 C11 H11 N7 O C C11 H12 N6 O2 C11 H13 N O8 C11 H14 N2 O8 C11 H14 O11 C11 H16 N2 O3 S2 C11 H16 N2 O6 C11 H16 N2 O6 (1) C11 H16 N2 O6 (2) C11 H17 N3 O5 C11 H17 N7 O P2 S C11 H18 N2 O3 S2 (1) C11 H18 N2 O3 S2 (2) C11 H18 O3 S2 G C11 H19 N3 O S2 C11 H19 N3 O4 C11 H19 N3 O5 C11 H20 N2 O3 S2 C11 H21 N O11 C11 H21 O P3 C11 H21 O13 P C11 H22 O5 C11 H23 N O3 S2 C11 H23 N5 O3 C11 H23 O2 P S D C11 H23 O8 P C11 H25 Cl N3 O7 P C11 H26 N O7 P C11 H26 N5 O7 P S2 C11 H28 N5 O12 P C11 H28 N9 O P3 S C11 H28 N9 O4 P S2 C11 H30 N5 O12 P C11 H32 N9 O P3 S C11 H33 N10 O2 P S2 C11 H8 N3 O3 P C12 H10 N4 O6 C12 H10 N6 O4 C12 H13 N O11 C12 H14 N3 P S C12 H16 N4 O4 C12 H17 N O12 C12 H17 N O13 C12 H18 N2 O2 S2 C12 H19 N3 O7 C12 H21 O3 P3 C12 H22 N8 O2 S C12 H23 N O5 C12 H23 N2 O2 P S3 C12 H23 N3 O5 C12 H23 N5 O2 C12 H24 N3 O9 P C12 H24 N9 O4 P S2 C12 H25 N O7 S2 C12 H26 N3 O9 P C12 H28 N8 O4 C12 H29 N5 O4 P2 C12 H30 N9 P3 S C12 H31 N3 O8 P2 C12 H36 N10 O7 P2 S E C12 H8 N6 O2 C12 H8 N6 O3 C13 H11 N O11 C13 H12 N4 O7 C13 H12 O10 C13 H16 N2 O2 S2 C13 H16 N2 P2 C13 H16 N8 S2 C13 H18 N9 P3 C13 H19 N3 O8 C13 H21 N3 O8 C13 H21 O P3 C13 H22 N P S C13 H23 N O10 C13 H23 O P3 C13 H24 N O2 P3 C13 H24 N2 O2 S2 G C13 H25 N O2 S4 C13 H26 N O2 P S C13 H27 Br N8 P2 C13 H27 N O7 S2 C13 H28 O4 G C13 H32 N4 O3 P2 S2 C13 H36 N9 O2 P C13 H38 N9 P C13 H9 N5 O3 C14 H15 N4 P C14 H18 Cl N3 O S C14 H19 N O9 C14 H19 N3 O6 C14 H19 N7 O3 C14 H20 N3 P3 C14 H22 N O3 P S G C14 H23 N3 O2 S2 C14 H23 N3 O5 C14 H23 O P S C14 H24 N3 O2 P S C14 H26 N5 O3 P C14 H28 N P3 C14 H28 N4 O S2 C14 H29 N7 O10 S C14 H33 N3 O6 S C14 H40 N9 P C15 H11 N7 O G C15 H15 N4 P G C15 H16 N8 O S E C15 H21 N O11 C15 H21 N2 P S C15 H22 N O P S C15 H22 N P S C15 H23 N5 O8 C15 H24 N P3 G C15 H25 P S C15 H26 N P S C15 H26 N2 O2 C15 H27 N5 O C15 H28 Cl N3 O9 C16 H17 N O P2 C16 H17 N4 O3 P C16 H20 N2 P2 C16 H21 N9 O5 S2 C16 H23 O8 P C16 H25 N O12 C16 H27 N O12 C16 H27 O8 P3 C16 H29 N O9 C16 H31 N O4 S4 C16 H31 N5 C16 H34 O4 C16 H35 N5 O3 P2 C16 H39 N8 O2 P C17 H12 Cl P S C17 H16 N9 O4 P S C17 H19 Cl N4 O C17 H21 N O5 P2 C17 H21 N4 O4 P C17 H23 N3 P2 G C17 H24 N2 O P2 C17 H25 N5 O C17 H28 N2 O4 C17 H32 N4 O4 C17 H33 N5 C17 H36 N2 O2 C17 H36 O4 C17 H40 N9 O2 P C17 H9 Cl N O2 P C18 H18 O4 P2 C18 H32 N2 O4 G C18 H32 N2 O5 C18 H35 N S2 C18 H35 N5 C18 H40 N5 O2 P C19 H29 N3 O6 S C19 H35 P S D C19 H37 N5 C19 H44 N9 O2 P C20 H25 N O8 P2 G C20 H29 N O3 P2 C20 H34 N2 O7 S E C20 H39 N5 C21 H16 O S C21 H29 N O16 C21 H31 N O13 C21 H34 N3 O5 P S C21 H34 N9 O2 P3 S2 C21 H39 N O4 C22 H12 N10 S C22 H21 N O2 S C22 H22 N6 O C22 H56 N9 O3 P E C23 H13 P C23 H19 N O S C23 H43 N O5 C23 H49 N7 S2 E C24 H52 P2 S C25 H29 N O6 P2 D C25 H47 N O6 C26 H13 N2 P C26 H22 S C26 H52 N3 O4 P C27 H10 N2 O C27 H41 N O4 C27 H45 N O S2 C28 H55 N P2 C28 H56 N3 O5 P C29 H38 N3 O5 P S C3 H11 N10 O P C3 H2 N2 O11 P2 S C3 H2 N2 O3 P2 C3 H5 N7 O S C3 H6 N3 P E C3 H8 N9 O3 P C31 H39 N8 P C32 H22 N7 O13 P3 G C33 H5 N2 O15 P S5 G C35 H53 N5 S E C35 H61 N O2 P2 C35 H62 N3 O2 P S E C37 H65 N O3 P2 C38 H67 N5 O8 C38 H73 N O13 E C39 H67 N O6 S C39 H75 N O13 C4 H10 N9 O4 P C4 H11 N10 O2 P C4 H14 N3 O4 P C4 H14 N9 O5 P G C4 H15 N10 P C4 H15 N4 O P G C4 H16 N7 O4 P C4 H2 N2 O C4 H4 N6 O6 C4 H9 N8 O3 P C40 H34 Cl N5 S2 C42 H45 Cl2 N3 S3 C43 H80 N6 O7 P2 G C45 H75 N5 O3 P2 E C49 H58 O C5 Carnitines A;F C5 H11 N10 O2 P C5 H12 N10 O5 C5 H13 N10 O P C5 H13 N10 O2 P S2 C5 H13 N10 O3 P C5 H13 N10 O5 P G C5 H14 N9 O P C5 H14 N9 O4 P (1) C5 H14 N9 O4 P (2) C5 H14 N9 O6 P (3) C5 H15 N6 O2 P G C5 H16 N7 O5 P G C5 H16 N9 O5 P G C5 H17 N6 O3 P C5 H17 N6 O7 P G C5 H17 N6 O8 P C5 H18 N8 O3 S3 C5 H19 N10 O P S2 C5 H2 N2 O C5 H4 N2 O C5 H7 N10 O2 P C5 H8 N2 O (1) C5 H8 N2 O (2) G C55 H79 N O5 E C6 H10 N2 O (1) C6 H10 N2 O (2) C6 H10 N2 O6 (1) C6 H10 N2 O6 (2) C6 H10 N9 O5 P C6 H10 N9 O6 P C6 H11 N3 O2 (1) C6 H11 N3 O2 (2) C6 H13 N O7 C6 H13 N10 O2 P G C6 H15 Br Cl N6 P3 E C6 H15 N10 O P C6 H15 N4 O9 P G C6 H15 N6 O6 P G C6 H16 Cl N7 O14 C6 H16 N9 O2 P C6 H17 N10 O2 P C6 H17 N10 O3 P C6 H17 N6 O7 P C6 H18 N10 O3 S C6 H18 N7 O5 P C6 H19 N6 O5 P S2 C6 H19 N6 O7 P C6 H20 N7 O2 P C6 H20 N7 O4 P C6 H20 N8 O2 S3 C6 H23 N7 O9 P2 G C6 H4 N2 O3 C6 H5 N O5 (1) C6 H5 N O5 (2) C6 H6 N2 C6 H7 Cl N5 P E C6 H8 N6 O5 G C6 H9 N O4 S C6 H9 N O7 C6 H9 N7 O4 (1) C;D C6 H9 N7 O4 (2) C C6 H9 N8 O3 P C6 H9 N8 O5 P C7 H10 N2 O2 (1) C7 H10 N2 O2 (2) C7 H10 N2 O2 (3) G C7 H10 N2 O2 (4) C7 H12 N2 O2 C7 H12 N2 O5 C7 H12 N4 G C7 H12 N4 O2 E C7 H12 N6 O8 C7 H12 N9 O7 P C7 H13 N2 O5 P G C7 H14 N4 O C7 H14 N6 P2 S C7 H14 N9 O6 P G C7 H15 N10 O4 P (1) C7 H15 N10 O4 P (2) G C7 H15 N7 O S C7 H16 N7 O5 P G C7 H17 Cl N6 O4 C7 H17 N2 O7 P C7 H18 N7 O6 P C7 H19 N10 O4 P C7 H19 N2 O2 P3 C7 H19 N6 O7 P C7 H20 N5 O3 P S2 C7 H21 Br N4 O P2 E C7 H21 N10 O2 P3 C7 H21 N5 O8 G C7 H21 N6 O P C7 H21 N6 O2 P C7 H23 N9 O5 S C7 H25 N9 O7 P2 S2 C7 H27 N10 O4 P3 C7 H5 N3 O C7 H7 N5 O3 C7 H8 N2 O P2 S C7 H8 N2 O4 C7 H8 N6 C8 H10 N2 O3 (1) C8 H10 N2 O3 (2) C8 H10 N4 G C8 H11 N O5 G C8 H11 N O7 C8 H11 N2 O2 P C8 H11 N5 O5 S3 C8 H12 N2 O5 S C8 H13 Cl2 N O6 C8 H13 N3 O4 C8 H14 N2 O3 (1) C8 H14 N2 O3 (2) C8 H14 N2 O6 C8 H14 N2 O7 P2 C8 H14 N6 O2 C8 H15 N2 O4 P C8 H15 N3 G C8 H15 N8 O5 P C8 H16 N2 O6 C8 H16 N3 O7 P C8 H16 N4 O2 C8 H16 N6 O6 S2 C8 H17 N O7 C8 H17 N7 O2 P2 C8 H17 N7 O3 S2 C8 H18 N2 O2 C8 H18 N2 O3 C8 H18 N9 O6 P C8 H19 N6 O5 P C8 H19 P3 C8 H20 N5 O4 P3 S C8 H20 N8 O3 P2 C8 H21 N3 O3 P2 C8 H21 N7 O2 P2 S C8 H21 N7 P2 S C8 H21 O P3 S2 C8 H22 N4 O4 P2 C8 H24 N7 P S2 G C8 H25 Br N8 O3 G C8 H5 N3 G C8 H8 N10 O5 C8 H8 N2 O6 C9 H10 N10 O C9 H10 N4 O2 C9 H11 Cl N5 O4 P G C9 H11 N O7 C9 H12 N2 O3 (1) C9 H12 N2 O3 (2) C9 H12 N2 O4 C9 H12 N2 O7 C9 H12 O9 C9 H14 N2 O5 (1) C9 H14 N2 O5 (2) C9 H14 N2 O5 (3) G C9 H14 N2 O5 (4) C9 H14 N2 O8 C9 H15 N O7 C9 H15 N O8 C9 H15 N3 O3 C9 H15 N3 O4 C9 H15 N3 O6 C9 H16 N2 O6 G C9 H17 N3 O4 C9 H17 N3 O5 C9 H18 N4 O3 C9 H18 N8 P2 C9 H19 Cl N10 O4 G C9 H20 N2 O3 C9 H20 O4 G C9 H21 N O P2 S C9 H21 N4 O11 P C9 H25 Cl N6 O3 P2 C9 H26 Cl N9 O2 C9 H7 N O5 C9 H9 N O7 C9 H9 N3 O4 Calystegin B2 carglumic acid carnitine A;B;C;D;F choline B;D citrate A;F citrulline A;B;C;D;F clavulanic acid G clofibrate coformycin C;F convicine Coumarin C;F Coumarone C;F creatine A;B;C;D;F Creatine G creatinine A;B;C;D;F Creatinine degenerate F Cysteine-glutathione disulfide F cystine A;B;C;D;F cytidine (1) A;B;C;D;F cytidine (2) C;D;G cytosine A;C;D;F Cytosine degenerate (RT = 4.142) C;F CYTOSINE degenerate (RT = 5.171) A;C;D;F D-(+)-Octopine D-(+)-Pyroglutamic Acid (1) C;D;F D-(+)-Pyroglutamic Acid (2) C;D;G D-MANNOSAMINE A;D Dehydrocycloguanandin C;F Dehydroglycine C;F delta-guanidinovaleric acid (1) C;F delta-guanidinovaleric acid (2) DEOXYCARNITINE A;C;D;F DEOXYCARNITINE degenerate C;F DEOXYCYTIDINE A;F deoxyuridine (1) deoxyuridine (2) DIAMINOPIMELATE A Dihydrothymine (1) Dihydrothymine (2) Dihydrothymine (3) D Dihydroxymethylfuratrizine dimethylformamide C;F dimethylglicine A;B;C;D;F "DL-2,6-Diaminopimelic acid" C;F DL-Atenolol DL-Carbidopa DL-Stachydrine F Ectoine EDDA eniluracil Enobosarm G entadamide A G epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F Ethylenediaminetetraacetic acid fagomine F Fasoracetam Fomepizole (1) Fomepizole (2) Formiminoglutamic Acid C;F Fructoselysine C;F fructosylglycine (1) fructosylglycine (2) F Fumarylacetoacetic acid (1) Fumarylacetoacetic acid (2) gamma-Glu-gln F gamma-glutamyltyramine F GAMMA-L-GLU-D-ALA Glu-Glu glutamate A;D Glutamate degenerate D glutamine A;B;C;D;F Glutamine D;F glutamine (tail) C;D Glutamyl-alanine B Gly-l-pro (1) Gly-l-pro (2) Gly-l-pro (3) Glycerol 3-Phosphate A;B Glycerophosphocholine A;B;C;F GNK C;D;F Golotimod F GSSG A;F guanidinoacetate A GUANIDINOSUCCINATE A guanine A;B;C;D;F HC Blue 1 HC blue 2 (1) C;F HC blue 2 (2) G hercynine (RT = 6.761) C;F hercynine (RT = 8.876) C;F Heterodendrin F Hexamethylenetetramine D histidine A;C;D;F histidinol Hnv Homo-L-arginine C;F homocitrulline A;C;F Hopantenic acid (1) Hopantenic acid (2) hydroxyacetone phosphate F hydroxyproline (tail) A hydroxyproline/5-aminolevulinic acid A;B;D hypoxanthine A;B;C;D;F Imidazol-4-one-5-propionic acid Imidazole-4-acetaldehyde (1) Imidazole-4-acetaldehyde (2) Imidazole-4-acetate Imidazoleacetic acid riboside C;F Imidazolelactate inosine A;B;C;D;F isoleucine A;B;C;D;F Isosorbide 5-nitrate kynurenine A;B;C;D;F L-allysine F L-dihydroanticapsin C;F L-Ethionine L-Lysine lactam C;F L-Prolinamide C;F Laudanosine lentiginosine F leucine A;B;C;D;F lifibrate G Luciduline G lysine A;B;C;D;F Lysine degenerate F Maculosin Medinoterb acetate G metharbital (1) metharbital (2) methionine A;B;C;D;F Methionine sulfoxide A;B;C;D;F methitural Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate Methylimidazoleacetic acid D MFCD00036904 C;E;F MFCD00127891 (2) F MFCD00127891 (1) MFCD00215933 D MFCD01318772 G Midodrine Mimosine (RT = 2.163) C;F Mosapride Muscimol F MW_102.04705@RT_4.869 F MW_112.06380@RT_9.852 F MW_119.07362@RT_4.865 F MW_123.07983@RT_7.026 C;F MW_138.00668@RT_2.282 C;F;G MW_143.10600@RT_15.220 F MW_156.08958@RT_2.615 F MW_157.08528@RT_14.670 C;F MW_168.12646@RT_2.542 F MW_170.03291@RT_2.283 F MW_172.07373@RT_1.972 F MW_174.13701@RT_11.699 C;F MW_182.06938@RT_2.194 C;F MW_182.10569@RT_2.096 C;F MW_184.04857@RT_2.279 C;F MW_190.13186@RT_12.889 F MW_192.14765@RT_5.742 C;F MW_196.04854@RT_2.020 C;F MW_201.11156@RT_6.917 C;F MW_202.04554@RT_10.888 F MW_203.12715@RT_9.480 C;F MW_214.00900@RT_12.421 F MW_215.04261@RT_1.974 F MW_216.06114@RT_6.638 C;F MW_216.09981@RT_1.970 C;F MW_218.16307@RT_5.460 C;F MW_225.07499@RT_4.711 C;F MW_226.05853@RT_2.614 F MW_229.10628@RT_5.543 C;F MW_230.09040@RT_10.434 C;F MW_230.13792@RT_8.627 F MW_231.11079@RT_6.874 F MW_234.08527@RT_10.478 C;F MW_234.15798@RT_5.951 C;F MW_237.03086@RT_11.836 F MW_245.17390@RT_13.879 C;F MW_248.06443@RT_4.053 F MW_248.10026@RT_9.781 (1) F MW_248.10026@RT_9.781 (2) F MW_248.10085@RT_8.016 (1) C;F MW_248.10085@RT_8.016 (2) C;F MW_248.10085@RT_8.016 (3) C;F MW_248.13723@RT_10.001 (1) C;F MW_248.13723@RT_10.001 (2) C;F MW_249.03070@RT_13.154 F MW_255.02291@RT_12.423 F MW_256.06953@RT_2.166 F MW_259.16439@RT_13.838 C;F MW_260.13721@RT_6.892 F MW_265.11615@RT_9.534 F MW_273.03346@RT_12.439 F MW_275.13687@RT_8.237 F MW_276.14328@RT_10.113 C;F MW_289.12743@RT_7.045 F;G MW_296.04943@RT_12.425 C;F MW_296.20981@RT_1.936 C;F MW_297.04530@RT_10.230 C;F MW_299.11162@RT_2.516 F;G MW_300.05936@RT_12.340 F MW_301.11732@RT_5.003 F MW_303.15422@RT_11.640 C;F MW_303.17938@RT_10.309 C;F MW_310.18897@RT_1.849 F MW_317.19505@RT_10.542 F MW_318.10622@RT_11.197 C;F MW_321.06957@RT_13.811 F MW_323.22076@RT_1.977 F MW_324.15331@RT_13.690 F MW_331.18574@RT_9.885 F MW_349.14851@RT_11.447 C;F MW_350.15117@RT_8.553 F MW_357.19331@RT_14.070 C;F MW_368.24245@RT_12.683 F MW_368.34420@RT_1.924 F MW_374.10730@RT_11.416 F MW_377.13226@RT_7.361 F;G MW_377.14332@RT_11.076 F MW_385.19950@RT_14.698 C;F MW_394.13506@RT_6.603 F MW_398.24318@RT_1.731 D;F MW_404.15447@RT_11.236 F MW_406.02362@RT_12.452 F MW_412.13438@RT_6.720 F MW_421.21755@RT_10.392 F MW_448.34116@RT_1.759 C;F MW_449.13409@RT_4.634 F MW_454.18162@RT_5.214 C;F MW_467.30117@RT_1.989 F MW_486.17144@RT_6.476 D;F MW_486.20679@RT_13.608 F MW_493.19609@RT_4.626 F;G MW_494.19230@RT_4.615 C;F MW_519.33305@RT_1.876 E;F MW_531.37766@RT_1.726 F MW_543.33299@RT_1.865 F MW_567.33266@RT_1.833 F MW_584.26375@RT_1.956 F MW_729.53081@RT_1.720 E;F MW_805.56206@RT_1.712 E;F MW_83.03722@RT_9.319 C;F N-(2-Cyanoethyl)-L-glutamine (1) N-(2-Cyanoethyl)-L-glutamine (2) N-(3-Carboxypropyl)-L-glutamine N-(4-Amino-1-carboxybutyl)glutamic acid N-(4-Oxobutyl)-L-glutamine N-Acetyl-1-aspartylglutamic acid C;D;F N-Acetyl-6-oxo-L-norleucine N-Acetyl-b-D-glucosamine G N-Acetyl-D-quinovosamine N-Acetyl-L-glutamic acid N-Acetyl-L-histidine N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1) A N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2) A;D N-Acetylleucylleucine N-acetyllysine A;C;D;F N-ACETYLPUTRESCINE A;B;C;D;F N-Benzylformamide C;D;F "N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" G N-glycoloyl-D-mannosaminolactone (1) N-glycoloyl-D-mannosaminolactone (2) N-Glycosyl-L-asparagine N-Methylglutamine N-Nitrosoproline N-Propanoylimidazole (1) N-Propanoylimidazole (2) "N,4-Dinitroso-N-methylaniline" F "N,N-Dihydroxy-L-valine" "N,N-DIMETHYLARGININE (RT = 11.881)" A;B;C;D;F "N,N-dimethylarginine (RT = 13.597)" F "N,N,N-TRIMETHYLLYSINE" A;C;D;F N(2)-succinyl-L-glutamic acid N(2)-succinyl-L-ornithine "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" N~2~-Acetyl-L-ornithine C;F "N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" N6-METHYLLYSINE (1) F N6-METHYLLYSINE (2) NI3400000 (1) G NI3400000 (2) niacinamide A;B;C;D;F Nicorandil nicotianamine G Nicotinuric acid (1) Nicotinuric acid (2) Nitrosoguvacoline (1) Nitrosoguvacoline (2) F Nitrosoguvacoline (RT = 2.722) C;D;F Nopaline "Norspermidine-2,3-dihydroxybenzoate" F NORURON F NPYR C;F Nudifloramide C;F O-SUCCINYL-HOMOSERINE A Olaquindox [BAN:INN] ornithine A;B;C;D;F Orotic acid C;F Oseltamivir oxiracetam OXOPROLINE/PYROGLUTAMATE C;F Oxynicotinamide C;F p-aminobenzoate A;B;C;D;F Palmitoyl sphingomyelin F Palustrine F PANTOTHENATE A;B;F PC E "PC(20:1(11Z)/18:3(9Z,12Z,15Z))" E pentabamate phenylalanine A;B;C;D;F phosphocholine A;B;C;F phosphoethanolamine A Picolinamide Pipecolate A;B;C;D;F Pipecolinic acid (tail) (1) C;D;F Pipecolinic acid (tail) (2) C;D;F Pipecolinic acid degenate C;D;F Pipecolinic acid degenerate D Piperidine (1) C;F Piperidine (2) C;F Piracetam C;F Piracetam (tail) (1) Piracetam (tail) (2) Pirbuterol C;F Pirbuterol degenerate porphobilinogen G Pregabalin C;F Pro-Hyp (1) C;F Pro-Hyp (2) C;F Pro-Hyp (3) Pro-Hyp (4) Proacaciberin G Proclavaminic acid proline (1) A;B;F Proline (2) C;D;F Proline (3) D;G Prolylglycine C;D;F Prolylleucine C;D;F propionylcarnitine A;B;C;D;F pseudouridine Pyrazinoic acid Pyrimidine S-Adenosyl-L-Homocysteine A S-Adenosyl-L-methionine A;D;F Safrole Sakuranin Samandarin E serine A;B;C;D;F Stachydrine Stavudine streptidine C;F Succinyladenosine C;F taurine A;B;C;D;F Thiamine D Thiamine RTshift D THREONIC ACID threonine A;B;C;D;F Threonine (tail) Threonine degenerate THTC C;F Thymidine Thymine (1) F Thymine (2) G Thymine degenerate thymine glycol Tilarginine F trans-3-Indoleacrylic acid C;D;F triaziquone Troxacitabine tryptophan A;B;D;F tyrosine A;B;D;F Ulodesine Uracil Ureidosuccinic acid A valine A;B;C;D;F Veronal (1) C;F Veronal (2) G Veronal (3) G Veronal (4) G vinylglycine (1) vinylglycine (20 C;F vinylglycine (tail) Vorinostat C;F YR0513000 (1) YR0513000 (2) YR0513000 (3) YV8195000 C;F METABOLITES_END #END