#METABOLOMICS WORKBENCH boryana_ptrva_20240118_150322 DATATRACK_ID:4595 STUDY_ID:ST003088 ANALYSIS_ID:AN005050 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 11:39 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 10) ST:STUDY_SUMMARY Untargeted MS analysis of maternal liver, CSF, serum, and embryonic CSF and ST:STUDY_SUMMARY liver, 3h post saline or PolyI:C administrated to mother. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS Enders 1116.2 300 Longwood Ave ST:EMAIL Boryana.Petrova@childrens.harvard.edu ST:PHONE 6179197352 #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 | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP994; Sample source information=mock 1 SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP995; Sample source information=mock 2 SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP996; Sample source information=mock 3 SUBJECT_SAMPLE_FACTORS - 4 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP997; Sample source information=mock 5 SUBJECT_SAMPLE_FACTORS - 5 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP998; Sample source information=mock 6 SUBJECT_SAMPLE_FACTORS - 6 Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP999; Sample source information=mock 7 SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP987; Sample source information=embryonic CSF3 SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP989; Sample source information=emryonic CSF5 SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP991; Sample source information=embryonic CSF7 SUBJECT_SAMPLE_FACTORS - 10 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1028; Sample source information=Embyronic Liver Chunk-1 SUBJECT_SAMPLE_FACTORS - 11 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1030; Sample source information=Embyronic Liver Chunk-3 SUBJECT_SAMPLE_FACTORS - 12 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1032; Sample source information=Embyronic Liver Chunk-5 SUBJECT_SAMPLE_FACTORS - 13 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1034; Sample source information=Embyronic Liver Chunk-7 SUBJECT_SAMPLE_FACTORS - 14 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1016; Sample source information=Maternal Liver Chunk-1 SUBJECT_SAMPLE_FACTORS - 15 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1018; Sample source information=Maternal Liver Chunk-3 SUBJECT_SAMPLE_FACTORS - 16 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1020; Sample source information=Maternal Liver Chunk-5 SUBJECT_SAMPLE_FACTORS - 17 Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1022; Sample source information=Maternal Liver Chunk-7 SUBJECT_SAMPLE_FACTORS - 18 Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP976; Sample source information=maternal serum 1 SUBJECT_SAMPLE_FACTORS - 19 Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP978; Sample source information=maternal serum 3 SUBJECT_SAMPLE_FACTORS - 20 Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP980; Sample source information=maternal serum 5 SUBJECT_SAMPLE_FACTORS - 21 Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP982; Sample source information=maternal serum 7 SUBJECT_SAMPLE_FACTORS - 22 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP986; Sample source information=embryonic CSF2 SUBJECT_SAMPLE_FACTORS - 23 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP988; Sample source information=embryonic CSF4 SUBJECT_SAMPLE_FACTORS - 24 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP990; Sample source information=embryonic CSF6 SUBJECT_SAMPLE_FACTORS - 25 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP992; Sample source information=embryonic CSF8 SUBJECT_SAMPLE_FACTORS - 26 Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP993; Sample source information=embryonic CSF10 SUBJECT_SAMPLE_FACTORS - 27 Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1029; Sample source information=Embyronic Liver Chunk-2 SUBJECT_SAMPLE_FACTORS - 28 Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1031; Sample source information=Embyronic Liver Chunk-4 SUBJECT_SAMPLE_FACTORS - 29 Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1033; Sample source information=Embyronic Liver Chunk-6 SUBJECT_SAMPLE_FACTORS - 30 Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1035; Sample source information=Embyronic Liver Chunk-8 SUBJECT_SAMPLE_FACTORS - 31 Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1036; Sample source information=Embyronic Liver Chunk-10 SUBJECT_SAMPLE_FACTORS - 32 Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1017; Sample source information=Maternal Liver Chunk-2 SUBJECT_SAMPLE_FACTORS - 33 Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1019; Sample source information=Maternal Liver Chunk-4 SUBJECT_SAMPLE_FACTORS - 34 Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1021; Sample source information=Maternal Liver Chunk-6 SUBJECT_SAMPLE_FACTORS - 35 Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1023; Sample source information=Maternal Liver Chunk-8 SUBJECT_SAMPLE_FACTORS - 36 Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1024; Sample source information=Maternal Liver Chunk-10 SUBJECT_SAMPLE_FACTORS - 37 Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP977; Sample source information=maternal serum2 SUBJECT_SAMPLE_FACTORS - 38 Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP979; Sample source information=maternal serum 4 SUBJECT_SAMPLE_FACTORS - 39 Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP981; Sample source information=maternal serum 6 SUBJECT_SAMPLE_FACTORS - 40 Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP983; Sample source information=maternal serum 8 SUBJECT_SAMPLE_FACTORS - 41 Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs RAW_FILE_NAME=20220527_QEF1_HILIC_MIAshortRepeat_BP984; Sample source information=maternal serum 10 #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 CSF, Liver, serum #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 AN:ANALYSIS_PROTOCOL_FILE BCH_Kanarek_Lab_protocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS: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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Factors Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:mock | Maternal Treatment (injection):N/A | Developmental Timepoint:N/A | Collection Time:N/A Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):saline | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:embryonic CSF | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Embyronic Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:Maternal Liver | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs Sample source:maternal serum | Maternal Treatment (injection):PolyIC | Developmental Timepoint:E12.5 | Collection Time:3 Hrs (.+/-.)-1-Amino-2-propanol 435798.4735 1235208.345 1141058.384 899299.9907 1475007.643 5488264.842 385887845.7 325619118 255278030.1 18300482.34 63940314.72 100387841.3 42651568.24 323528830.5 188904440.3 256580003.5 351891102.5 136886880.1 153212322.6 144033905.4 158384292.2 215159895.6 479120024.8 308120351.2 416567154.5 215437640.1 73965021.85 83134618.82 72424790.19 31344189.18 157998632.7 142220261.9 891332513.3 1752844241 2685882983 2235704826 118611893.7 693254813.5 918567127.8 1045354095 1190626041 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 1010918.035 1494857.917 645852.8886 2674866.986 1006023.331 1764254.15 89378111.08 104171545 104479186.8 347054183.8 1219462730 1476236621 1837792094 44205511.52 101760506.1 66775287.27 73961209.91 81725844.41 44542805.13 117865338.5 56803751.47 144017486.7 18724945.87 102609897.8 128917692.5 1891926.541 1651830926 1650344475 764351246.7 857806621.1 1462796351 145285016 159225497 80738411.57 44231513.89 124018484.5 23052017.26 205350619.9 73941800.22 66750554.23 34007779.96 "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" 11035087.67 15540256.84 28593421.71 6305189.365 23454338.23 11586295.32 62725221.75 70248419.43 41468476.99 173810747.1 66660371.26 78677326.88 106989496 34562702.93 43946356.75 39768358.7 41331830.04 52318597.56 156347818.1 148422187.5 207198148.6 35001809.59 78945199.08 188613786.1 78500086.18 246501905.2 75110989.28 107268452.9 63767559.36 163498086.5 63340570.97 59681090.07 47759730.95 40417507.78 35273353.65 47355609.34 78025335.87 286775883.1 166874296.3 201847158.2 239316569.4 (S)-ACPA (tail) (RT = 2.367) 1824577.648 2679821.521 4926300.17 1802470.594 3726558.203 1201733.638 11350683.54 8279185.632 6871999.166 22760433.68 8064136.881 8491737.488 12656042.28 3688851.297 4907317.423 4135194.957 3556814.695 4698369.335 10277415.49 1651063.65 10099120.11 3419745.617 7710088.02 11629858.74 1970527.845 17104076.17 7466840.688 13004268.24 6594248.407 22520354.67 5554044.911 6200226.862 4495608.399 3934555.579 3603315.1 4989664.178 5174718.964 13952752.17 9304436.717 11436475.56 13677202.5 (S)-ACPA (tail) (RT = 2.965) 1051926.224 1324737.711 1931721.198 2488022.912 1251952.932 1874708.737 5948853.097 4617768.592 1875746.907 116618397.9 8681836.183 9841832.93 21960504.84 6565462.403 4409337.14 5340729.233 5893440.541 4149798.053 18856408.13 24001718.71 33593988.35 3466325.919 5183540.483 13366234.57 3995739.842 40060045.07 7813117.803 14294557.89 5903801.799 100919450.6 4934554.831 8593820.193 3596290.002 192468.7279 6707157.943 328441.9291 10360780.9 49004981.2 14565318.86 32859633.44 32309369.54 1-(sn-glycero-3-phospho)-1D-myo-inositol 98318.85185 142344.4071 113580.8444 131796.2218 105471.4885 126762.2386 12539707.67 13821075.54 14200168.8 1933019.318 6293530.543 8731004.11 5989039.164 82849506.43 50385960.91 43053727.01 58156408.34 2750256.469 821669.3662 1580571.847 924200.3494 20942539.6 15681659.47 13519300.25 19052216.15 6241478.221 10940963.34 7715429.451 7084819.027 2618737.902 12673946.81 29223196.48 32717146.3 43519899.27 68139154.97 35999159.39 892328.0527 1519623.902 1220509.871 1429124.966 1344215.243 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 928758.1139 1323461.91 533300.0593 2561389.573 798940.6392 1622637.611 54067172.11 40264815.31 46176995.17 6722487.867 18141433.33 41031595.47 27270732.98 96781924.86 55457702.69 84290587.95 78577834.82 299885875.8 102315310.8 101955643.3 68389281.99 45682779.04 32195925.46 49724423.89 40604543.15 7699954.542 38861893.14 37867215.6 12175243.97 6283361.735 47482892.69 32115528.47 56753518.43 77801874.8 59944671.61 66238319.41 66836737.67 95490069.36 106392521.7 120066478.6 145343167.2 1-carbapenem-3-carboxylic acid 491786.6777 693430.6731 264764.7962 1339970.329 447480.359 943185.7375 38879898.35 14966299.48 17849132.93 8633520.36 8509972.778 17648672.81 12650985.91 42574254.77 23853241.07 35493188.44 33266277.01 24579370.17 31986503.15 39327521.46 28957781.88 6210624.249 24897847.18 23665464.92 16364739.72 13253708.22 11395007.33 18117405.88 21182217.59 11161245.91 24229608.45 23614845.74 37814945.27 60405101.41 80127208.34 56676960.23 27573584.91 52702734.12 56824951.62 40179572.59 61404630 1-METHYL-L-HISTIDINE 27515438.1 37423318.3 9509426.612 45729008.05 13665758.91 30676247.87 955201784.6 928839096.8 996470971.5 174571359 296961544.2 623936678.2 460085930.8 578145389.3 230383760.5 452972960.4 491794174.4 260961091.6 308293782.8 382328727.2 363077379.6 362242545.2 954779982 1012631185 844817992.7 480015376.6 395999793.7 472547275.5 505360252.2 186419522.9 643283159.2 150978240.8 386167475 566799074.3 665297857.1 531443251.3 239509082.4 400610324.1 368348046.6 355952774.2 389664546.2 1-METHYLADENOSINE 3535890.988 6743461.926 1879526.363 5982703 3333836.781 1575887 89495519.22 73418547.22 84547003.81 17724449.89 33128225.51 41697966.41 39252091.78 41936355.28 23013964.18 38375651.85 39127323.52 33494220.11 29607905.17 40716858.92 34465447.89 72751210.89 73587442.07 63945615.79 68073461.45 39835935.7 39651568.11 32052119.3 34709801.38 18076138.68 56518343.28 15474549.84 32222379.15 45600220.65 51807125.87 43806527.29 25931257.63 35541435.76 34837701.87 30800353.83 36066183.39 1-Methylguanine 7254233.156 59358026.53 5692364.729 22239642.7 6192694.712 1737013.677 191364389 112957770.9 96022736.12 21701752.19 48350469.46 79165872.09 50214614.05 72813138.25 34001235.78 64897526.72 68795030.92 34226708.35 23199068.18 36697582.17 30626245.86 63383905.25 122542523.2 112265609.2 117483149.3 74517749.63 77777023.24 72707770.1 78270476.57 32006376.73 101270321.1 2526974.484 29994702.91 60155851.33 70081107.73 36734866.98 22639780.25 31364842.33 28848023.54 25436418.31 28455416.08 "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 1464751.792 2097120.728 1263051.601 1871023.065 485758.0373 1365661.172 204860519.2 177666891.1 181958488.9 23867174.84 46713247.01 72245985.58 44453027.08 86508093.86 13161528.41 105394634.9 74728720.4 41149822.21 24408947.17 27739433.38 23317827.09 153381976.3 173059104.6 174270325.6 220257201.2 135199997.3 60221732.38 56534958.81 61374213.4 28224160.94 96532419.45 18958645.76 31420713.21 50221450.54 51350844.34 48183454.72 18396594.77 21195047.05 19782136.51 26483506.81 23984540.98 2-formylphenylformamide 646649.2625 953512.3896 366656.0262 1531073.138 546647.5533 1076496.978 336372582.9 158373379.9 174057764.2 6637236.39 9975945.255 20008108.77 8718588.921 35790547.86 27772461.4 15287926.85 20584836.78 9675544.576 18466209.46 15881418.28 16174311.37 23639046.25 195687768.2 165036982.7 94294890.41 75576938.11 22784677.44 16894847.39 15119155.82 2738956.341 29561542.46 40746340.99 4934676.821 23133597.57 28909132.15 10122932.72 8961827.647 11939152.96 17696249.79 10291541.42 12433496.54 2-Hydroxycinnamic acid 590714.3271 381142.0267 1063097.296 440907.8461 980635.9816 1215764.905 276294573.8 214432150.1 226111203.2 69534763.66 136473342.8 168304565.3 127486104.4 319579440.2 283920011.7 215026220.4 249614750.8 253243474.2 97051989.68 96234053.23 95179441.61 134807013.6 180113634.4 198725543.8 211807901.2 97895161.43 119403894.7 109370075.8 114316436.5 61404763.84 164046730.3 57367533.51 150352953.3 196154968.1 280351568.9 190438885.7 78182272.11 80463020.9 90036986.4 87289304.43 120460592.9 3-Buten-1-amine 12921905.09 22257295.85 2921357.556 47684937.35 13067774.37 27408855.2 468464249.8 339503939.6 334093399.1 66481631.12 152999205.1 215397142 140007841.9 309720640.3 196410491.7 218308313.3 243298903.1 229180360.6 157608903.7 158701523.7 152987299.3 269539771.8 300339199.9 390149763.8 375129931.5 175492618.1 141286226.9 129226597.6 159603430 68954488.75 227938511.2 78324090.71 137696040.8 222642877.1 361986971.9 205609836.8 121236352.2 150497071.7 162389946.4 168262558 200136707.6 3-METHYL-L-HISTIDINE 21029342.68 39204954.02 9783451.13 42308620.51 12092625 27081793.12 862563532.7 864257346.7 961847285.4 117267271.1 193308280.9 374463006 266671709.2 216794786.6 112965885.7 166644017.5 175448360.7 188721353.8 228748484.8 242806374.6 262636690.3 406683293.6 721754893.4 907132695.9 757556795.7 310114181.5 223705075.2 254951214.7 309633678.9 112265434.8 313927120.8 38911698.87 87766667.05 146666351.5 159721040 136914823.4 173304901 237389517.6 245225547.7 196864451.1 226315331.5 3-Methylinosine 698627.9046 1030157.152 398430.8469 1708343.094 596894.4978 1301231.125 36152251.51 17392590.62 16028160 3201948.021 6642773.885 15627353.67 8382441.963 8682698.957 4202210.064 8441721.867 7245156.294 1181573.448 2887282.412 4638587.753 2923420.262 18401517.76 19993219.66 15673349.94 10748750.41 8051253.615 12138929.88 11885603.45 11049203.85 3598879.078 16334803.61 1796600.169 4015338.03 5570117.776 7176996.644 4417989.357 1659103.205 3913809.438 2968351.72 1370846.79 2735269.068 3-phosphoglycerate 148199.0489 221763.02 178188.0288 212436.5914 190750.3779 217809.2587 382150.1738 400028.2236 395293.4767 435203.8326 5378694.282 16523546.31 8184411.529 25298799.22 7240480.63 15369292.8 9458011.437 18337047.02 591296.4043 1893013.687 3285629.958 405616.6559 373039.3822 422806.2093 485618.1842 298556.1864 2252162.672 4702647.21 9220863.299 1693716.592 15084148.92 1831468.317 14323206.44 15397119.37 18234315.06 8964201.214 7016324.862 31516688.01 4910254.181 11715742.15 15276355.44 3-ureidopropionate 568577.8019 298151.445 188112.5446 352798.9848 197247.4044 283872.2075 201544845.7 100337336 101887671.7 8001040.496 29594103.88 33425483.98 20760638.66 270747526.2 270648055.9 216498595.8 184893564.5 125327985.5 271052176.8 163855231.7 148999848.4 120886413.8 148288419.8 109938308.9 120136568.5 81864735.76 31743553.98 31312586.49 30093018.26 11804033.22 57920047.04 241145632.1 268416747 242671696.8 420582061.4 470869730.5 267696716.8 263055097.1 269347868.1 296171034.8 308949414 4-(Methylthio)-2-oxobutyric acid 709603.9935 574869.0259 1258616.088 1224814.777 1290350.695 1550238.332 407433469 509554262.7 476902242.8 45424115 18063838.79 24810683.57 24152669.58 2157887.428 3516457.318 3004157.418 2923039.917 210522270 201211172.2 167397338.7 184733912.5 168863125.6 341618240.8 381599160.5 371247589.7 117320837.9 15490635.81 9130683.312 11205352.21 32159432.37 18581085.27 2324813.392 1722253.352 1444449.839 1191218.689 1150970.098 113568586 122399327 107005143.2 103811763.6 93795612.57 4-GUANIDINOBUTANOATE 8908315.121 13677476.31 83870682.04 14841051.28 12357776.9 15043587.67 171905491.5 146050949.1 152168484.8 82796370.41 130581537.4 118027913.5 129518852.3 1223060089 1033927682 1002063012 759587161.2 160371954.7 234720651.9 231918859.7 118038465.9 264661730.1 143775933.9 118638644.3 164338861.9 77837964.63 149060041.4 131047879 137277213.3 109864682.1 139817633.3 644493863.8 890412426.1 1030040164 1111400171 624902616.3 161495198.3 66833662.32 130264917.2 101254018.3 114039826.9 4-Hydroxybenzaldehyde 250576.9927 374599.034 254031.691 433338.8649 242605.7628 385488.0481 90757438.34 67521117.17 73967564.06 19571175.35 39318924.71 48020737.9 36038131.34 95011734.07 84236452.82 64195960.97 73643026.78 88661478.72 33558119.38 33078829.21 29754909.85 37960848.26 58179182.68 64108504.18 67605445.41 29500278.47 33436158.86 30525113.14 32791762.29 17366400.29 45580250.21 16375104.03 43225281.74 56286521.92 85216555.84 55811911.93 26970876.44 26465314.65 29235401.04 29460611.07 42147948.31 4-Methyleneglutamine 16363466.12 10104713.12 6558686.609 9851606.922 6655205.06 7413716.773 455786645 440956555.2 415077363.8 20830011.28 35151919.63 36124990.14 25415205.51 59009479.32 72307986.37 40784769.51 76951809.7 766626145.6 821253975.9 727979446.5 700034011.4 311794899.7 433184627.7 355677174.1 358107298.2 207439799.3 23915343.55 20458162.2 24539450 20141158.33 28842901.79 45004873.32 125070625 74133954.06 72458213.64 104141122.7 490829333 909702154.1 691651567.6 652834160.4 637222603.8 4-PYRIDOXATE 418248.3236 637122.6518 468853.7338 1242235.065 489578.2057 872273.858 11008845.82 812968.8615 1638118.887 2543519.924 1068218.488 1245203.95 1682980.139 20070234.14 21223168.64 16840158.24 10252439.41 8205181.704 25212300.98 10563895.64 13041611.15 2728630.408 2659726.175 1686530.081 858092.6357 951999.4468 1713012.629 2352325.504 2075438.631 1476644.171 1399855.85 13741026.27 12391766.6 12807575.04 11479910.5 13177854.38 20875985.31 13019893.21 22509997.57 8383301.204 22600076.29 "5,10-CH2-H4PteGlu" 145370.0957 183302.4941 243764.3618 193380.9152 241531.0471 179203.0536 2942062.544 2882403.857 2792310.67 3462272.295 6636836.238 12614520.6 9031737.496 13055334.79 34236518.81 8569880.351 4899878.311 5478541.905 1024342.758 1819366.862 1493602.648 802754.4249 1981010.069 1940310.29 948583.2503 1789872.201 13723275.96 8782641.261 8492852.195 2504714.195 14156871.82 498977.553 9857739.323 10485532.41 18802729.26 11484169.08 663225.0589 1165886.129 664440.1256 1302982.794 1164119.595 7-Methylguanosine 942832.5487 1338918.116 637591.3155 1905596.637 835924.5056 1192678.228 141941969.1 73244594.86 70704013.86 14092480.76 25271120.38 46296513.89 35535345.15 28068762.33 21506486.42 26150972.06 24318353.46 17550917.62 14797192.7 26495071.72 15367432.75 62956821.05 80924147.24 74386597.68 78706499.58 36525651.16 49459353.59 42765784.79 41507877.68 13555834.47 45332010.43 15547040.28 17920285.5 12762614.9 43841778.54 18342444.12 12713773.24 17857749.2 16595613.13 13569853.58 18431331.39 Acetyl CoA 244161.4289 320852.2851 263658.9785 332951.2573 234375.2252 275357.5025 1009253.711 1179995.382 1092561.172 376756.5072 2190101.506 4002008.727 2943582.855 7074371.874 1062685.761 9127421.935 6657771.491 690400.326 519884.9589 523200.524 527793.5366 1206093.81 1046752.888 1282815.165 1564952.432 863009.646 1049383.41 3968401.343 2514291.862 680297.4033 3402513.747 7025823.707 4092688.659 7454395.312 12563377.46 5679938.938 615890.5342 728119.8142 554243.4519 749966.7547 660035.162 Acetylarginine 182373.9553 206931.1785 520217.5535 253987.899 1167231.216 2582642.418 37603787.26 38501128.63 38382829.52 5659083.761 9560758.405 12753144.74 9601085.618 6385245.727 4994039.411 5956843.85 6243445.005 17049960 18049443.14 11816501.97 15152405.62 34745002.78 39461000.45 36843168.86 34802308.67 21482787.24 10652291.48 12596878.65 12503425.67 8043005.569 15635783.46 1073099.553 5125605.177 6968904.009 7441236.997 6027409.891 8985224.623 13395651.18 18969685.84 14660049.61 10829706.07 acetylcarnitine 455715.7792 661496.0136 267213.0481 858236.4832 394305.1689 523085.3135 6290347547 6464507430 6566467253 2388221483 8947998292 14080825075 9277108949 9187811630 372601295.4 8049762399 5116078566 10130590955 6446060409 9387954663 6056762368 6263388592 5337358863 5186678186 6623423529 3605842238 10340887228 11469145958 11737349555 4263450540 16692281751 10905292463 5294686569 9835213493 10571371918 5599732005 8569060608 12048263530 7634532100 10072129387 12767968112 ADENOSINE DIPHOSPHATE RIBOSE 127612.1079 161520.8197 130564.5519 153400.0786 136851.7407 129656.2013 397863.3229 611208.8924 396684.8655 1215226.57 2977146.475 22444338.64 7922067.895 807524104.5 8650386.598 603706822.5 636885943.6 38299404.79 962916.7029 2983240.684 6336673.435 447913.1901 433388.0736 455633.0395 381063.4935 289916.6349 1447640.643 4120365.818 11546333.83 716924.0106 16309963.76 314374437.2 360425851 606800305.4 556883635 465368099.4 560343.1712 41905511.85 8553173.647 23716146.48 11204817.7 afegostat 2407867.456 863423.2493 2788034.319 1335589.4 2711213.578 610265.5425 210800120.8 280273028.9 249814564.9 40130754.49 70634279.19 149004141.7 102774633.8 224338356.8 118345765.4 178011605.9 158099064.5 110423496.6 94778814.18 123481784.9 98759592.75 225087353.1 247444634.3 240554253.6 274029166.6 107883819 112932444.1 110400858.2 122825325.3 52786162.84 153458122.3 40820054.12 93735751.54 147704282.9 200143396.6 83706641.5 85598601.76 125063407.7 102898924.8 105540205.1 93806084.65 Ala-Leu 414680.7578 438584.5581 263489.9336 448235.7345 261548.8822 395257.5653 93740790.96 73847790.88 77529481.74 11206487.3 15351128.78 33101299.98 16588035.01 35905555.17 15895944.77 31039619.93 34675433.25 13875063.89 11599861.51 15214242.55 14024035 93973557.05 60464535.47 88921047.83 135082323.2 55961664.62 38719188.52 13663679.21 21752429.03 9732045.743 49131197.74 11543921.4 18020910.82 56123681.36 42498293.4 46314268.13 9961632.117 10350194.33 16558064.76 12121668.06 15786593.26 Ala-Leu (2) 335880.717 529902.105 254465.4315 355205.8328 250040.9451 557086.2563 58811904.13 58777477.7 62318174.28 3086122.375 7121186.558 10548853.35 7233990.472 16932626.8 9713638.27 19553744.53 15835307.76 27405231.71 26155305.36 24444570.15 24591487.38 41793101 46026419.5 51024306.15 47839362.68 18389202.45 12026163.26 8643454.243 9677717.067 4273062.058 11163273.3 2817186.62 3020151.652 7664899.95 4513930.933 2896565.386 13889236.57 16649761.32 17001417.19 14174616.98 10401861.71 alanine 4488106.733 5351326.598 6018608.365 5943747.108 6061710.003 6743748.821 1322900771 1232974128 1344526680 402711191.4 1025915231 1270322315 904638727.7 2298844608 1810694540 1662281330 1776510304 1174698836 495253652.1 545393148.4 537571096.8 1152671751 1319719220 1402154947 1433573548 640406926.8 1044878332 804299256.6 1139838068 499997390.9 1578269677 923474570.5 1335383547 2138909839 2311317951 1480886953 528524671 963099065.8 581501594.4 719601595 675419214.9 allysine 39634004.76 3221957.28 5270313.179 2836796.71 2295082.853 2302280.565 99740296.04 81674883.69 83806094.27 22962537.19 44891053.66 80115656.86 47636771.25 684395152.2 284871467.9 545103271.3 608478132 43231921.13 51479434.76 54075076.32 45687755.64 82476768.76 100924732.2 80500093.69 94554406.98 52851439.97 66438051.92 51686063.46 70257089.41 23953199.06 107777608.3 185453742.9 272757639.4 574826432.6 553020768.6 413293909.4 35568697 49564997.61 52847245.41 43746106.58 50571591.38 AMP 186876.9031 186854.326 365619.8835 201326.8653 323746.3 401675.6176 29373171.49 34301373.11 23074625.14 674309447 1250782815 1750564741 1137974714 5420604728 267926298.3 4240171250 4680842854 61465206.87 2052843.579 2310337.359 29345149.37 15820911.35 42029385.61 30311699.88 8631314.47 22730964.73 2087331103 1515011648 1198385423 648427492.6 2462705813 1916717638 2720367178 4933509713 5007121984 3749995617 3742553.652 120640117.5 14929562.53 322679426 14005642.93 AMP degenerate 231473.362 301009.6513 251117.8684 312678.4596 266420.7289 270574.2275 477008.712 550245.8184 1337716.006 5716167.224 3761684.983 3965649.141 4238261.13 8608037.08 21131973.94 6577070.731 5667189.027 32340528.63 366554.3023 386581.0555 352453.9964 631771.4978 1166754.173 2618919.351 558735.2371 377501.8764 11337705.63 3907068.064 3918651.026 2146630.127 11192453.86 4248784.061 2507353.394 5382355.182 8378014.352 5082896.131 644030.3129 3629491.307 412109.9006 389264.6007 433214.172 argininosuccinate 150439.1496 229913.9605 209667.0139 229336.9472 222000.8085 240176.2975 133897010.4 132711802.9 130862508.1 79498592.88 119848026.8 100909592.4 101006822.5 9865986.932 26434672.27 5636448.124 10746098.73 41132154.57 7394126.596 5575865.738 6804800.854 120229779.5 110018088.9 119030896.9 159731354.2 52951775.68 130975162.4 101999880.8 88716477.21 59212457.31 96088474.33 9318330.938 9750172.147 7898175.878 9206368.514 9870048.854 11899993.69 37768172.16 8441952.161 8304207.558 16576813.3 asparagine 1347301.623 1306448.454 2328179.437 1021077.248 2625155.116 2266941.915 290387181.5 260689740.2 257568249.5 69767005.7 159628027.1 193342892.2 132812762.1 121446354.9 129344767.1 88498763.47 86273870.55 104830816.7 38149755.58 45078613.52 41777634.05 81212653.08 210797045 211813423.8 189639564.9 140742106.1 126025074.9 119774562.9 128124432.1 70770391.7 216727338.8 30911144.14 57593285.66 74978829.02 117063933.5 61837654.34 40393405.37 50234558.59 43744950.6 49827582.79 47497821.53 Aspartame 197669.1055 319522.7204 166344.7687 361396.7166 275642.3759 240331.5225 81592286.92 69378601.07 64583844.54 4416214.225 13434441.85 23828708.81 12312700.29 11084321.64 3186928.767 8321317.895 4226568.421 20024502.3 11667129.03 8063509.484 6482199.242 54850396.8 58772112.97 69615729.23 80238253.89 45776547.33 14898013.74 18135065.89 16509142.38 7134301.655 29061598.92 625510.9517 5149590.23 1656640.052 3891857.918 6023349.535 3865787.466 7312837.605 7333727.922 7438161.381 7715633.207 aspartate 642585.1955 610274.568 1074331.527 1477705.771 975116.4328 1247149.397 5116614.752 3372001.986 4608107.599 82086911.1 223075106.5 267920276.9 173079075.3 211652308.6 139724747 139719267.7 185816697.5 98991443.57 12218430.71 15421048.94 11763993.25 5717193.811 4968870.474 2970980.976 3485658.477 4247375.17 170166528.9 145451085.2 166478013.7 72609983.8 335539517.1 66023824.12 75177514.32 160129558.4 206598641.7 128491439.9 12856220.3 57783069.64 22020269.02 32287520.16 19909534.66 Benzoxazolone 533683.2194 752505.7731 287320.7739 1454125.766 485602.3342 1023538.098 39982052.27 22689419.91 24064233.95 3538597.993 6661913.022 13316285.89 9000016.588 50376647.33 27920604.48 41032492.77 38421239.61 18561679.42 20401667.33 27270262.12 21638786.63 20967603.59 36299826.6 34838474.65 24992400.82 16583486.37 8876675.627 13842985.06 18070551.94 4599844.158 25258959.38 21474491.5 39997158.31 69657511.16 91169778.8 66741737.32 20880187.81 30835321.96 41960109.5 32577897.26 47059120.56 beta-alanine 13512782.64 9695641.75 12819123.23 12924543.08 13222967.47 10269910.81 63041057.08 55522281.74 80768029.82 29667501.51 59270647.23 76918210.45 62809438.23 467323419.2 419545111.4 361495126.7 379378690.3 55957771.41 45031628.68 33567082.87 30873513.55 67118847.96 79331039.72 65392264.34 83853942.02 33426298.05 55757477.89 57769332.42 76648128.41 29214242.25 83368734.07 198358815.2 325588258 447375512.4 535197907.5 373324812.4 41510538.35 84881820.75 32788370.19 53215022.62 48326482.65 betaine 136689003.5 174823572.1 204733362.3 174861867.6 197788942.5 197283522.3 45010585723 43028860115 39131071297 10554556649 19588213343 23875264754 17409566961 36948700658 35189573875 37738998694 34031527500 11756746472 15925643422 15806225355 11454968420 37712150951 38015994391 40967779707 42950099958 24592331939 23386700733 22202071988 22518291814 14075922270 26840217169 14087754433 15038499480 19368957500 24728313781 19808178903 9261788636 8746372154 8472096768 9515302831 8702184172 Butyrylcarnitine 1120879.305 1597157.439 780195.7838 2606485.905 938499.9754 1921609.635 856183202 805946190.1 678885925.1 289888993.6 1468230396 2093101730 1516714180 2301974267 116626322 1740162267 1317556327 844489638.5 857385058.3 1083659031 743097088.9 839484396.9 842573272.4 651565330.4 877533583.6 497787694.5 1002309316 1467366258 1585020071 563027381.5 2523156070 4638924065 1115366134 3381797884 4109553690 1201147139 902576339.2 624171449.4 1705074543 1251231061 1108335433 BZ7175000 1045891.215 1041138.005 2934302.547 2011872.404 2098593.872 1416127.891 4002067.488 11453674.67 6519271.251 52816894.35 10914715.4 12901825.33 27471435.54 5308983.515 3565491.164 4318636.177 4765571.22 31214404.65 22720338.1 51729694.98 83885736.58 3779486.572 16625725.28 79801081.29 18726358.99 77931584.2 7249680.326 16123891.43 5033525.455 66892680.32 5985520.49 5227121.724 2908042.597 4845602.322 5423561.779 3806350.616 20966832.92 156073487 66191104.63 151205832.7 135394673.6 C5 Carnitines 1176758.247 1493910.64 803547.9529 2736152.811 1076232.247 1925938.396 217477212.1 295481924.6 432664265.1 174020498.8 567531283.3 741351269.8 667070964.8 634486677.1 136901009.6 289275404.2 357872534.4 100537987.6 108604174.9 70502304.94 65087394.67 321275381.5 364041306.7 356619190.7 207073179.5 273726193.5 327070794.1 493496491.1 589076983.3 320198428.5 798847015.9 546321673.8 476561998.3 884107494.6 1055233597 432656154.9 101668109.1 76653206.04 94453256.23 126250676 122069955 carnitine 10550668.35 10774134.3 17265341.17 19807423.6 17855837.63 20431749.22 28125399516 30829133563 29291941102 7506723362 13250821459 20168531731 14122172893 33476544918 22473150379 26564726924 26554945059 9154784757 6352208275 6102906207 5425116004 28722383894 24729668815 29335087450 35798459613 16074641638 19622223246 13893440982 18019340981 8524656323 27310426155 8933775421 20415388149 34593185143 41058327334 26386277915 6786836776 9808588020 8482337850 9440524138 8093730998 CDP-ETHANOLAMINE 96859.74826 154245.3924 137780.0619 171706.8328 142573.8449 165795.2661 286186.6697 284207.8221 313992.0939 13040057.15 35000724.3 43986326.2 37435329.91 79624216.46 31932980.06 60453975.1 75302063.07 2743940.147 412828.0128 530924.474 358693.0695 238450.0651 256223.8096 310969.7237 278808.3682 200890.1532 34612482.86 37466509.35 44255384.46 16728585.93 58894940.05 11710156.51 28434461.06 65453936.89 76841750.58 37678163.33 599300.679 3745008.982 955940.3311 1580579.668 1348209.05 Choline 16580219.28 20815986.36 24186205.89 28744438.78 23388958.12 27251074.19 4371213165 3370155287 2569796146 3044842514 6873534560 7981797233 4911600640 12625523573 11770148072 10182150611 13637439838 8484138643 2584623291 2297691562 2078002147 4849664905 7212149617 7236636580 3347856847 3688308091 10751943030 8312515854 7857705609 3445016592 14795195214 868327112.7 3079788275 8083553183 9538030939 6550974792 1243647782 4506613289 2110775716 2498639742 3331496582 citrate 65453.45372 89680.13905 158177.6479 81609.92931 105949.2936 185239.7096 23965949.08 25060078.77 27702572.06 213766.5621 449090.3258 2114152.184 1323746.085 1249528.863 191433.2324 800757.3341 604965.0675 1013663.086 1092017.7 1568239.379 1664617.478 22019917.08 24857437.55 25632816 26211120.1 7445905.61 1399785.376 1368394.281 1740071.96 384644.9138 3852945.059 123462.052 256827.973 1220449.795 1687451.144 573565.1094 822358.3511 2134151.275 1360272.687 576131.1198 1260815.372 citrulline 491110.3098 8301636.638 9166452.739 10364475.95 7502481.386 8793221.451 579323701.3 562864958.4 541988522.7 26919123.96 46492545.38 53112530.69 34977699.1 93947254.82 109277623.8 62367001.23 121065466.6 875148357.5 925620083.4 820068728.8 786350837.1 401325907.7 574035872.5 457019007.3 462236255.6 266237945.5 36051001.09 33532886.08 34898653.85 27114281.57 42711140.51 63896379.78 191580748.2 116650198.3 113939267.9 158738573.2 557989226.8 1039208045 778930406.4 742092105.5 793983381.8 CMP 116270.7976 163617.9067 131130.1224 152159.9419 121767.7969 146348.1624 1360599.616 1487615.039 1460587.701 20380183.12 50530107.33 90866704.94 71136771.67 114151142.8 21476918.45 87772289.46 89521189.97 2779912.523 178607.646 318366.7153 1152405.987 1170291.658 1853848.973 1611643.07 473579.5536 1047306.186 66322308.08 59983062.62 73433258.85 32680847.77 135067569.5 24641811.28 65143418.07 140793408 168153296.9 72682304.86 504917.4336 2481121.034 1746479.45 2378420.59 1160942.5 Coenzyme A 144423.5945 190228.5552 133943.9575 188366.987 141152.3491 161834.5889 1740115.262 1755026.595 1903829.526 1299538.347 4819067.915 9444351.628 8809149.269 210212507.1 51549590.41 150830729 156312739.5 2501303.023 1056945.518 1392127.617 1349725.127 1728796.323 1725066.068 1840811.123 1919650.282 1274280.9 10271479.34 11943360 10579142.55 4217153.002 15608635.8 52866463.99 72222032.34 175825063.6 181605225.8 97009716.45 1412076.865 2336005.211 1354738.252 1828616.591 1884636.649 coformycin 159700.0008 1138770.34 230673.8888 785937.9936 166662.4951 413408.6086 44774032.22 53828356.05 55068218.14 998137.2799 1912869.486 5097913.76 1988912.704 2338395.099 4420000.352 1688202.764 1660163.096 26837764.66 2771478.323 4576939.54 4838873.019 8344950.78 42047353.63 49578257 61312784.37 30499416.55 1904897.283 2206031.509 2097314.971 1901069.862 2562913.586 707164.6387 2717320.835 1520670.93 1970043.894 2930524.317 2761096.561 4212025.81 5217886.643 6340935.351 6903047.501 Coumarin 241263.0754 360675.2319 244589.363 417231.7103 233588.1352 288643.5739 44782140.6 35617626.85 35448477.94 10351972.42 21191394.82 26167710.5 19499175.91 50283879.25 45019514.32 33628204.41 39229917.42 44303013.45 17058515.5 16759543.67 16681727.17 20572048.76 27622535.17 33010538.68 30516266.65 14942221.61 18608093.76 17452644.33 17679840.8 9741435.666 24435843.45 8917540.959 24225591.36 31050113.17 44275863.76 29288961.33 12963091.85 14331405.61 15462358.88 15934877.6 21138831.67 Coumarone 244462.1458 365457.6691 247832.5389 422764.068 236685.4384 292470.8945 44317622.11 35778933.07 37602387.14 9640437.388 19891249.39 24989341.99 17558363.9 48279289.69 43961643.18 32030005.09 36590239.42 47476106.77 16313417.2 16886502.11 16756431.25 21644244.36 29024976.68 33501520.52 31822101.54 15581427.19 17279948.1 15282715.38 16424491.66 8813544.18 23310388.4 8519859.502 22888756 29116347.05 40733251.25 29019119.81 13248797.92 13892901.66 14685452.97 15615975.4 20875006.06 creatine 31494468.32 32931433.21 53943983.18 55779517.23 51003867.56 59228022.21 37107849911 32250153056 36494343138 7620891261 14892228778 19604491770 15860348118 13022107527 8892060836 10588453705 9965185788 41026686655 11934663932 20098550561 17334365745 33881917417 35104108850 37139842976 37413742533 20660078234 19770137713 13843729094 17734853282 7758726309 27540453390 5809552963 12573282005 16471747437 16731371771 13847686738 18115945202 41497475320 19227720097 26859965797 27066510698 creatinine 133867830.6 266831155.8 70471532.93 239822456.9 114168396.1 117830254.7 1659586387 1405630897 1358313592 136664014.3 319071431.4 488632160.9 351337504.1 1073195892 501675048.1 833437263.7 1107316368 1315654791 777093019.3 855770350.3 935231703.5 1116392383 1535953385 1250466156 1305488723 758632504.8 388658750.7 379383636.9 380897133.7 159481201.7 701951705.5 74046096.01 352545964.4 664715823.8 836709048.2 428035618.8 617623013.7 1038466963 708268016.6 824418722.5 810629617.5 Creatinine degenerate 43208541.66 72213923.06 22158002.45 46491846.55 26151324.26 26198172.51 212175772.4 282102261.7 261668349.6 51050841.62 158944476.8 217114851.3 151486323.3 188240921.7 96600220.73 172388651.3 127918178.9 622067131.3 115972904.9 212469659.4 203750897.1 220845067.1 250904887.9 249934636.7 265261298.7 163379795.6 188314124.1 133054504.9 175250684.8 70152157.33 251933382.5 67524701.41 140997907.1 232299710.9 305918419.4 140165047.7 186299050.2 511595864.1 206883690.9 296066273.5 297278676 cystathionine 451190.565 230029.7149 502225.606 321392.1575 301098.8701 660717.8342 879947.2492 871552.498 876993.6634 2449534.838 2970057.339 3345191.833 3701862.079 43977537.25 32894048.14 16181166.63 55436633.63 2287800.856 1453334.433 1956756.551 1863790.268 594338.8888 1273396.601 832392.7664 877956.6049 359355.5669 1901282.326 3190938.057 4178355.918 2713618.039 2977383.949 16848149.47 25438773.03 31750507.99 50902347.2 28906195.82 1855295.598 2483667.045 2419871.027 2413250.627 1837477.475 Cysteine-glutathione disulfide 143534.4434 195990.4198 175707.7132 187747.8795 193307.7602 192496.1523 55719686.14 58139059.67 56143511.99 64194152.16 66753376.74 51834460.25 53312680.44 8735517.076 7642608.147 7344462.682 7123264.952 191434089.8 188956045 303313505.8 135674376.4 37117164.59 50875342.62 47198352.19 48957213.86 25394626.21 56532702.4 77333391.98 43284145.24 56157798 26435204.58 4728522.987 21411724.26 7680529.501 14517002.78 12764988.51 168590257.5 237081133.8 223230528.2 227457764.5 268533423.4 cystine 152089.5852 182357.9097 168774.2448 204180.8382 166476.1708 178442.1839 75827667.21 81000428.6 80734862.3 2157084.444 1673894.682 2145401.058 908142.3906 615257.7298 512575.9679 481372.5056 609802.2563 34066082.37 140154530.3 70305045.04 116124677.1 48692562.44 74875208.6 93410969.09 86533480.46 28782103.97 1370821.021 1015260.213 958554.1911 1354930.152 1038502.981 994281.0234 302290.1992 515155.1968 564107.4412 377033.438 98635430.28 128690253.4 194228799.4 194712737.2 168965285.2 cytidine 360235.0213 546290.82 679856.6183 939265.1487 1244372.391 418059.1007 905936485.1 371383101.3 306189570.2 355338551.7 354347859.2 413219475.8 337330154.5 81539745.68 93708397.57 69512621.49 56656331.32 96107960.7 75162087.54 72055288.62 46145219.49 924230168.4 831627577.7 314419200.4 375424206.4 143944099.6 645471556.8 492901941.3 392144507.5 206935144.4 588187440.4 17858915.17 50037430.58 120753748.3 105368011.1 56930964.24 62130772.13 156170952.2 92775633.75 103409844.8 120615561.7 cytosine 36004719.92 65807497.59 19111754.99 41545728.59 26393878.09 17757012.67 1083453183 524806104.7 434322857.3 313400001.3 341292759.3 375345233.2 301543554.5 80509200.79 94139299.43 72632640.86 59249469.5 163782009.1 126323950.8 114291559.7 95127750.01 1198748169 1066838340 430854924.4 502382133.6 244078265.2 594203139.5 424255952.6 360774991.9 189834449.9 565211076 22321465.39 51090383.64 120779889.2 103914229.5 53585276.77 98928564.4 210824093.8 150489501.3 164240790.3 181659791.3 dCytidine 1460865.475 3870443.414 692436.6904 3234651.45 663408.0726 2100110.014 63612686.47 41043080.56 35625306.84 51209080.35 23243711.59 44332718.01 14526795.71 19748644.1 5568372.345 14234944.88 14809164.12 43982143.27 40239612.95 47079654.63 41318178.17 31863115.78 41135143.27 43427823.55 38456135.41 27702325.46 32258501.28 107474652.2 55411925.46 13815223.32 67470598.65 6291583.959 8561790.708 18805454.63 14756811.33 9692912.927 32558925.96 50685844.96 36311628.22 38371427.48 33470387.64 Dehydrocycloguanandin 159556.1542 196422.9445 261212.5597 207222.7601 258819.3886 192030.0737 60462951.89 96840358.94 88482169.37 919833.3935 489533.9544 1681260.473 534362.5287 1362085.365 817290.7165 1205113.357 1263742.053 1375139.065 12263018.2 14885275.91 12188731.4 29063173.35 47930548.69 55126212.95 81507270.5 34683370.54 889317.2036 373748.236 538082.0821 1006646.365 931870.5588 534693.4348 633208.7389 1254080.918 1275220.572 1029721.956 576229.208 596125.1656 3542395.386 3636044.553 986224.2651 Dehydroglycine 319279.3611 427547.8988 344775.4651 435385.9869 338014.3874 360073.1198 35655943.09 46381707.76 41409058.55 3614349.063 1592597.654 2153481.231 2101515.291 1196899.567 731864.4421 838609.2229 898290.7323 18384600.25 16406796.08 14318621.44 14539617.79 16056209.25 31047882.79 34462244.67 33722256.51 10772284.79 1370887.366 1079639.281 1190659.544 2520699.439 1831462.39 436213.8069 616910.7273 1083826.385 1200657.37 779476.7579 9588067.04 10314807.01 8672676.059 9201880.161 8134658.868 delta-guanidinovaleric acid 1765899.974 2489384.56 1488956.524 2681954.819 1584482.517 2585061.499 56293835.24 58096336.95 54474967.42 4817577.6 5317954.772 7304644.965 4350783.592 5218850.314 8310011.594 4801189.275 5399561.55 44213309.19 69441049.02 70284538.15 69376053.22 55046789.5 69178426.13 49114941.07 54441375.45 28230392.84 4529002.943 2512687.09 5143478.115 6987581.406 8643340.482 1380700.382 6915687.789 4715018.672 7401475.742 2662546.891 37251198.6 49641675.09 79815817.29 70447687.05 43983531.48 DEOXYCARNITINE 1273252.306 984923.7723 733697.1138 2807544.891 1356127.859 1609691.163 366111999.3 372436021 388525055.8 225089580.2 455975388.4 609259090.9 505470246.4 1100275488 746303229.9 1210480456 1282537059 389145740.1 261953637.5 275194375.7 261175580.9 328403997.9 252951282 324841995.3 438165432.4 144390214.9 655703110.1 519755504.2 629429319.6 337251477.4 791470369.2 357424320.9 292727378.1 610841709.7 706364611.4 437906051 215051537.6 302272971.9 189661610.2 236060322.6 229024123 DEOXYCARNITINE degenerate 732018.711 346125.7952 203194.8696 493440.8929 432917.0263 273336.0405 22027113.73 18761939.85 17295733.97 1501580.284 2034464.881 2759526.736 2166391.929 11917482.53 3203657.102 3928091.567 5286218.634 27366096.19 15038297.81 11922246.56 8314114.456 22512160.92 23018223.68 7893767.726 20935374.14 10623920.25 1978704.444 1498858.025 1677241.667 2001048.943 5469588.897 1440972.766 2222360.085 6017385.255 5468949.971 2353578.483 9358352.303 14021005.57 13427245.1 20468528.77 11297775.62 dihydroanticapsin 1429671.749 2062851.227 966816.74 3252791.03 1267560.874 1917001.267 339633588.1 408426760 443557334.6 23561877.91 44486533.83 82056248.04 48865559.53 20241324.2 15116085.64 13243667.06 17241678.89 25023430.43 9556666.619 12435558.96 8870636.571 253752232.5 437645990.5 459158640.5 229726385.5 164066228.1 64027483.01 76308091.25 74382744.12 27996222.07 118571864.3 4352332.311 6721322.269 14901856.67 18643476.34 8889555.375 4023823.203 16714317.42 7575834.164 7666640.753 12557903 dimethylformamide 9636658.534 8293016.146 6218474.956 8329871.599 6435165.946 8917751.235 151857657 120288397.3 111695734.1 19368753.86 61969407.37 70411988.07 41265478.42 64706543.85 75373237.24 55414899.01 44551633.32 64271034.29 90159802.46 60214963.37 69933488.64 71143310.77 161152729.3 106455808.1 89291047.67 44629220.52 56957553.29 59018702.5 55581237.56 25445566.01 56596384.76 34020867.58 39237012.47 48078627.59 70313460.23 36184811.76 72570355.58 79807008.21 63832145.35 79369957.22 44555784.26 dimethylglicine 32607244.28 39217443.62 52746607.29 52916228.41 48423351.94 52735970.28 420611484.4 372774385.5 307603789.5 131665759.9 141699070.6 168576146.8 142486726.5 1665541893 1080445318 1328825256 1929695947 238209492.8 385977692.4 429645773.2 366156316.5 313212134.3 349298274 269438972.7 339000540.4 166282450.5 151530645.7 157353594 144765582.5 135533005.3 199447338.5 444373012.4 567888966.4 978530667.2 1413979890 693757761.8 277122619.2 304001876.9 253549443.3 256047704.8 254540856 "DL-2,6-Diaminopimelic acid" 142939.6836 415021.0263 258512.3441 225052.4458 150721.103 183289.364 165154061.9 161968282.8 169315605.3 14421169.64 28059779.2 40670820.9 29610549.71 40335339.75 18532782.55 34015867.33 30486742.05 27979367.84 24928225.65 21415064.95 24716873.96 120502238.7 163619666.3 141849494.4 173308296.4 68973836.03 35375889.13 34820988.66 38284085.5 19197838.63 61596379.06 14605220.91 18140768.27 28978044.85 27905469.2 12891131.07 20402889.45 25882684.28 21417566.5 21865516.22 19327474.65 DL-Stachydrine 13506431.58 24800446.47 9622334.995 21719172.55 13086600.8 7710749.561 3585969092 3627620042 3297348113 412042783.1 842600090.4 1383224255 881324080.2 4249006634 2617446418 4143907587 3086720196 1546347740 1727402378 2013426247 1539651640 3145474735 2982166666 3090091827 3195631630 1153308977 1242421646 1019271733 1177279712 484485044.2 1308990998 895281561.7 981593471.6 1611914262 1960884155 685077543.8 1035465971 1264463725 1326694917 1141745585 806124358.7 epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 105413.9048 139903.9288 119105.4073 134526.7494 118057.0723 131763.7517 68293276.09 71135477.41 67899996.09 6778130.373 8861194.964 120340811.4 9357365.597 30938458.48 16194550.87 19938728.01 24046938.74 13131108.9 15072800.75 19958444.75 17588244.78 87625372.17 62786024.15 64992198.56 87237887.02 45419251.87 24146527.45 9681540.777 11642692.4 11962324.47 17287237.45 14970725.25 16053935.49 19822156.98 20288756.09 17008838.11 12183017.59 13910421.85 14026582.95 14849937.16 17848614.57 epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 109666.5803 294521.6463 190795.7968 154416.5226 214129.916 261261.534 192092309 205049481 185293286.8 5267477.161 13728708.02 29793878.48 10043333.47 2359777.818 2330461.598 2608878.907 2163719.729 20462748.31 27212505.85 29799660.21 22733973.37 192353229.7 165198741.8 159598903.8 229918083.3 98496272.96 16749195.18 13782496.23 16292589.04 7942018.238 32702300.05 864172.8995 2426568.701 1404081.716 1873485.948 1661833.775 15604617.2 21063258.34 20781762.6 23145385.49 17666468 FAD 282513.7239 381341.3445 240215.479 398552.5611 235166.6153 282576.9212 940662.7158 904219.1803 929953.5832 1361142.932 2570232.276 4078565.095 3380474.786 141277085.4 61186207.56 109593693.8 111682510.4 570127.945 394766.6325 402655.849 402738.8146 949178.2417 878510.2085 959500.1438 977929.2808 577241.8367 2836918.459 3557465.119 3888617.766 1468815.714 3966066.924 55229810.24 67791585.95 112094160.9 125590787.6 88867694.64 363993.1499 753901.3384 357740.4805 395503.3271 406393.9972 fagomine 1815824.421 1726823.389 1687589.221 7003118.644 1803979.592 1674289.582 176831454.9 184474652.1 217268814.3 13048587.74 24672445.28 42905626.01 35124568.62 56419502.97 32811473.24 45686521.58 36352727.71 47978887.01 34871405.08 31432683.69 36026276.81 118999591.1 160266030.2 148501487.8 169311292.5 56973848.3 27757032.36 23955881.42 29653681 14435417.32 31814662.91 28312634.55 47809279.41 58769563.94 85657379.37 46464965.06 30563535.38 31440033.01 27622803.03 31520425.02 19094890.92 Formiminoglutamic Acid 1137332.53 181338.3162 1232174.259 204185.1869 644223.0027 284764.8987 365606392.3 317155688.2 476501699.1 30593487.65 22293310.58 48839277.04 28310088.8 8726593.342 4324036.673 2833860.156 5270088.702 139450129.7 14210106.83 9934748.257 8639537.327 386318799.1 212447368.8 420818427.1 1033548427 364081200.4 38259504.58 14686528.89 24028162.21 26179656.81 79735121.83 3620413.143 3722125.465 3404643.285 5348451.75 7870603.858 5588212.822 79552374.14 22992258.31 18744684.22 34291783.73 "Fructose 1,6-bisphosphate" 108837.1214 138963.2623 103981.5038 126458.1225 127534.6002 111986.0229 507070.4585 498869.3088 641499.8642 5524720.707 7223180.282 9537414.828 6210449.104 6346576.689 8567921.972 2054817.845 2406217.619 1482709.124 245626.5299 280334.9222 259245.1113 603234.7001 518386.2775 271898.225 496525.4133 289854.285 10741886.79 1704339.415 2960542.898 708538.2726 7245233.165 290293.2648 3161729.656 2441187.376 6442316.664 1057887.553 238425.4678 1750160.871 240980.526 434446.3142 529741.8794 fructose 6-phosphate/galactose-1-phosphate 112845.1272 170135.8593 136228.2111 165570.153 129540.8516 145490.9274 266965.4221 308731.0563 339528.2855 1887125.735 1317231.793 4053351.813 1906389.466 34420294.01 18219361.09 24611661.86 24240345.02 3609872.489 354091.239 1671133.429 713107.3262 312234.6252 312777.9233 371222.9005 377815.5712 232671.3617 9365759.017 352335.1556 1158525.893 141552.8607 3322623.236 4951678.597 11851968.58 23871913.13 29121620.14 4705759.817 544234.9313 1394870.297 1391237.132 668434.8226 1143210.393 Fructoselysine 2023059.25 4914836.017 749533.7375 8192141.069 1347834.394 9600282.633 141498319.2 144483708.8 159024152.2 13233804.65 21982895.43 40733393.6 22667586.34 12306462.78 5800505.019 12644020.93 9049746.844 10926913.69 15758439.9 17184828.4 8360940.077 130655507.3 104093586.6 135900429.4 217573906.7 72366689 34288050.39 18185952.45 24274551.1 17450323.71 42662440.81 9022056.702 5360370.501 5887653.262 8363341.924 9227826.017 5085566.988 4195512.64 3303204.42 3322264.112 4683354.403 gamma-Glu-gln 168931.0961 381460.5166 227026.798 838532.3164 481590.4728 265993.3149 870255751.8 1011357663 1002021373 62504449 215862337.7 348315039.1 187784795.2 20187284.45 27658930.54 15251118.77 23634847.6 146550468.3 304270989 296710222.3 257259984.7 827225814.6 738938264.5 740228946.2 924946664.2 545950019.8 229300366.8 242087600.3 223436496.4 141809267.7 193502719.1 16465001.57 83479912.33 13669167.9 15401000.39 26276258.86 70999622.65 23173055.27 158430347.8 166618149.6 133721211.2 GDP 119326.4927 152356.0941 105527.8676 138645.7492 139825.9743 127248.8671 228556.868 257999.0405 295226.0997 3956528.392 36415891.74 46688756.3 43666642.75 41853169.71 4139960.023 31880146.19 20765529.14 840158.2323 269299.2239 282218.7681 284230.3203 313294.7098 291518.7924 298102.9004 281567.4248 200182.6365 19203489.66 36972376.2 45808867.33 11890511.25 66771618.42 7312953.19 28486900.79 35382106.56 33919444.89 25271264.9 252518.6954 593125.3208 257565.3952 550278.273 252949.036 Glucose 6-phosphate 147766.65 201769.325 180888.5695 193283.748 199007.5654 198172.0267 690048.8592 447343.8285 356047.5344 2575236.249 3575069.845 5993513.383 2958102.059 52161991.84 16247422.88 31766952.97 33466225.08 9743543.992 1279172.162 2264217.389 1112296.385 976477.647 949004.8117 381267.2789 676635.1715 281073.6309 14161819.36 1746822.285 2562654.025 853072.3731 7102634.559 3054484.812 17306347.34 33270348.49 42811781.74 8396371.035 1864059.258 6260798.902 1922905.297 1735395.575 3153210.208 glutamate 17676836.84 117912422.4 163709001.3 25570772.91 157522792.9 30933685.53 163907851.4 149736393.8 136447369.7 1417381144 2774861995 3358956443 2771710242 1764251729 1539643557 1742421698 1712527518 1114297540 211412912.1 485372748.4 372688205.7 142815181 177850978.3 289716065.2 119298042.7 194515392.3 2728093772 2172749827 2561696161 1352262497 4442384479 925527141.9 1178706863 1500853540 2272884625 1835896467 531959829.1 1038554132 548635243.7 555144400.9 668908380.7 glutamine 120948182.5 100549163.8 229847759.5 197525502.3 235329994.4 222852963.4 9989140807 9120712198 9762532401 2773771155 4951177655 5328971118 4778007317 13002056467 9353180923 10407092800 12638648879 5822832047 6120039350 6001208735 6205082118 5474362780 8615340041 8995838195 8470795480 5618162414 4406008125 4455974920 5114044728 2981195796 6805697615 6452266361 7640983697 9800890042 11463902356 8151225288 5319033312 6238850581 6061610985 6102002056 6680816028 Glycerol 3-Phosphate 131654.6326 156349.5592 139607.0957 138600.5007 139394.0316 138428.8522 17428552.13 22236702.93 18309513.7 3425950.318 11596950.04 19329356.97 9441932.188 413372336.7 176899317.7 280339217.2 384788949.7 91404835.09 6896609.882 8248901.229 7039640.632 16161214.64 19440612.75 13773003.89 15568485.06 8625719.9 8345495.215 18423103.6 11034625.43 5822006.585 22825923.85 239301278 121116184.7 287577475.7 498828974.5 274416378.3 13586268.36 67677791.7 8855868.137 17958622.16 21477981.26 Glycerophosphocholine 120570045.4 105354271.8 247553478.4 223303673.3 234016678.7 273252789.9 941382089.7 811199426.1 694135910.4 970196599.4 3623465089 4901915723 4044702952 14276463610 4936649094 13544113149 12151405534 1173221133 1271002012 1010093857 960755009.3 652481610.7 814498674.1 743490251.9 773852184.6 483404211.1 2720214407 2837516346 3368054616 1721616251 4418619853 4974701618 4521120985 8640573970 9346298143 5030963860 1200259928 1102202960 1448439227 1246404323 1264165857 glycine 1748574.73 1912469.849 2000281.834 1783939.301 1918759.233 1929081.064 10005049.64 10472205.92 9660927.08 38109114.75 90399820.6 105492570.7 82325125.67 161547086.9 119223829.5 139542251.4 133116556.2 13872755.59 5638064.72 6911434.689 4548480.441 13636195.11 9611082.811 10399284.61 5534129.018 7998151.585 95908636.23 91752417.02 93447005.5 50521765.68 131842513.6 35684083.82 52742775.12 116115195 129086197.3 78061522.76 5487831.426 8609501.158 4579849.271 7103057.421 8838959.693 GMP 145618.2761 236297.0928 202664.939 234737.4327 196114.2018 226997.6772 3731484.655 3706466.912 2878376.742 69191701.44 81042164.76 139017350.1 78195159.5 350686851 21651944.73 293442011.4 319588550 9302730.777 1476852.846 1332003.864 8269095.555 945721.6077 4788691.579 3567170.709 887103.489 1658197.709 197221572.4 136664428.8 104375166 61776192.1 219222407 103355531.9 235024411.8 356420560.5 456141580.3 314317407.1 568206.0081 15512274.03 6345611.051 24576781.08 5161801.468 GNK 146273.6107 237360.5147 188164.226 216899.9311 196996.7862 213107.7505 37402670.25 38012547.58 39562370.56 717896.1997 130166.0229 5179594.085 1684476.25 556023.621 397829.3226 388610.6201 396415.904 786014.1978 5475397.329 4876376.242 4438763.953 25585174.08 32542781.55 35837404.21 30154652.26 14184680.6 1879329.17 2228113.455 2839705.89 1257514.98 3798612.586 183834.6377 222717.3673 422380.2695 510782.5547 294767.6123 1191452.925 438699.8787 3037565.453 3308299.094 1687775.904 Golotimod 232394.8458 319163.2255 242049.1526 319797.8657 246220.1022 286323.2093 79365756.78 55794117.42 59394220.46 6281597.981 13290895.74 23760107.84 13029344.36 3802600.223 3262031.452 3745986.69 3859358.218 19037166.24 9722923.741 9094945.923 7413557.74 43854154.06 37906357.36 40053942.23 49769644.76 30235990.5 21416454.56 14856761.08 14499800.36 8060959.138 26082222.56 866149.9106 935771.6857 2515781.567 3488807.137 2652953.293 7621719.088 9010544.581 5980364.715 7783560.228 11054719.94 GSH 148641.9246 181577.0877 271651.1542 173818.843 188891.1163 385963.1018 615433.5664 609744.5303 581744.8835 418753016.1 2311570852 2564144889 2301322373 21756109403 12061832105 17578336163 16289917878 1404177.51 345639.446 4545759.984 357548.485 538830.7471 653181.9202 599631.7432 591533.4059 447255.1876 2237339715 2331330064 2719410587 983053664.3 3194946406 8999713441 10100160569 20004942362 20034529599 9497390671 327452.3662 1137123.767 388658.0377 419430.4755 607603.668 GSSG 343966.7708 146677.9551 375364.9608 617671.453 484819.9796 583455.3669 5803177.147 6556336.303 6234143.704 154319156 244878146.1 348211142.1 293830215.6 1546218677 866982119.3 1289146714 1055339021 254752087.8 33346871.81 302765437.1 33796125.51 4753202.803 6026536.328 4139100.622 4155376.258 3716686.125 259267564.2 429515345.7 365501892.8 184434480.9 455197268.2 211101897.5 1190481140 1080404473 1497823558 1215793798 45803841.29 119957848.4 60287745.19 91684560.3 78865268.45 guanidinoacetate 223500.3059 188585.6098 515129.6792 320628.0519 335734.8624 691294.4571 104494277.8 121588253.6 107953248 52846896.38 66294298.47 106133240.4 54206649.86 105329589.9 52160440.87 80264605.9 68631544.26 137937564.4 131917877.2 162773468.3 113205047.6 100160635.2 85198036.54 79374157.34 103079004.2 47416781.75 93851118.72 104517275 56743903.82 51281734.38 67673029.71 113658956.9 89781744.09 77623774.62 76190837.46 145599268.2 146506297.4 132968675.7 141475975 198302629.1 151265992.8 GUANIDINOSUCCINATE 140027.1881 185522.5767 165111.6909 187898.341 173906.6486 167436.7121 18155104.34 25890550.87 25157144.72 819563.7866 1978589.958 3702597.539 1853827.638 272287364.1 42647005.52 245759263.2 290468109.2 23240822.24 12248135.34 39877284.14 28651322.42 24261508.49 27830096.85 21686399.68 24835748.2 16836272.45 2168815.337 2632854.048 2361705.454 1115089.926 4504363.649 208085350.5 190383094.3 409693748.6 216766376.5 404912246.8 22951247.98 30145008.8 35778166.62 23630322.7 40664136.81 guanine 378658.0041 419045.398 1246691.69 1008488.141 926169.4601 318163.668 158663399.4 68046145.99 61495346.33 156570414.1 202494214.1 243039629.9 212015299.3 32792816.29 39315564.45 29953421.93 21483593.43 3146000.811 1815246.597 1752832.865 1933235.457 105994832.7 140120563.6 54155223.14 62654045.58 37539825.16 369563663 290965438.1 235192474.7 150940351.7 288183052.3 8500467.4 19356999.53 21584272.54 23501059.51 18996173.91 1416345.657 1760155.627 1997396.528 1555702.958 1269633.524 guanine degenerate 307514.2738 928143.9651 1246691.69 894713.352 926169.4601 367483.0841 18154479.39 5849618.404 9663247.392 14977158.92 14684693.15 21691622.37 13403875.96 152940766.4 189704701.1 102240629.5 88965019.6 8856507.039 9008731.069 14162206.19 10360043.78 16520994.61 13130564.95 5227791.938 1189537.246 7392073.919 31937131.33 23366583.27 16996569.77 11044385.53 19087784.98 30999116.73 47031965.14 72690982.72 117164724.3 41504739.04 2886846.332 7879894.328 5721872.996 5071878.291 5049168.12 guanosine 303254.5829 458898.3686 269398.5697 502832.426 293406.4575 362392.7046 13992076.3 4642021.081 3473426.913 12609390.99 18622116.13 24349762.32 16055484.34 259131973.8 314433252.4 173234073.1 150071862.1 9389623.213 9523559.636 15301111.27 10840105.59 9367522.59 10608247.02 4432068.067 2820841.942 2655491.261 39598274.79 29278546.92 21356245.89 7646917.391 30209032.95 48861448.75 76269434.16 123666713.3 201218974.6 70795131.12 954983.8993 9043702.969 5538404.899 4605784.375 3723470.402 GUANOSINE DIPHOSPHATE MANNOSE 89675.43738 110454.8976 84474.69955 97051.17895 87214.95716 88989.15563 176103.5114 222225.9505 205887.8545 493946.3916 2425702.94 3343678.941 2646159.247 14230866.93 3316877.915 10646063.11 9143698.676 584937.0618 189721.5535 196268.255 191353.6374 207531.8066 194685.3589 213221.9583 205987.4769 144731.4475 1464298.053 2863120.271 2893980.001 1280988.837 3731746.918 3759948.495 6922121.67 9388473.835 12000101.59 5357185.422 194336.421 227047.5962 209797.363 470793.7024 199411.5329 HC blue 2 2959790.688 9983397.122 447925.8911 1835803.872 480433.8357 851782.5686 57347202.14 65561881.05 59556469.94 3195356.596 9236844.04 15232642.32 7108454.387 22778968.13 10042259.68 22877697.29 20354478.27 22434254.58 15427633.5 20862623.07 12280674.79 51055772.4 84851499.65 56419491.58 57659932.04 30817080.17 9988785.816 8691146.821 8388160.638 3158669.292 21183277.27 6448434.256 10162673.91 19011280.3 19234559.31 11008003.48 17204483 23830478.72 14510653.55 18322265.85 16488208.67 Heterodendrin 203358.6223 295728.5734 239348.3273 307192.6577 238317.1544 251382.0137 9454303.505 28219085.45 25298417.37 13149813.37 32544415.6 45226529.35 32223764.13 392678945.4 253068635.4 225916249 231503973.4 148776304.3 11013280.12 17698374.23 18760156.02 13946735.47 24720255.36 13865396.11 21687687.52 9728556.433 45040258.58 45448737.8 55965721.51 19258811.06 58575924.26 66350690.65 137734422.9 428831206 392484979.8 221813751.6 47410501.99 199846764.4 35548883.68 63163529.34 58414593.9 histidine 48439476.65 125109084.3 24318226.03 36048494.2 39904153.61 63020657.82 4816177149 5090453562 5087897838 1369301012 1984714849 2315875919 1863081742 10051225925 9204024025 7512833290 8963354446 1590598758 2351477742 1657072090 1324720880 1236177492 3121331779 3973047877 4083449775 2246550256 1650717043 1716320041 1917792809 1361113218 2046429222 3416890480 5021320003 7074777457 8700936377 6808963242 1307874742 881970922.1 1645229835 1601924484 1892354532 histidine (tail) 10176820.6 18225413.77 6731416.224 15321253.83 7497280.035 12461689.01 843747478 918825933.6 907989479.3 170464652.2 145859212.1 309032175.2 250252481 304574460.2 51061634.6 281915249.9 365168628 106201260.6 210395428.9 183142259.6 168514100.6 286882603.8 621355738.6 927431013 321564040.6 467297628.9 102644601.1 194160441.7 101709554.5 87903795.08 132624899.5 156245484.4 240212100.9 261556719.2 332566467.7 420628680.7 135598197.4 302054033.2 163067667.9 203873987 141160423.9 Homo-L-arginine 244797.0917 1258957.28 350460.1967 229837.6058 429809.133 2160748.294 1759473600 1891361613 1973943565 231304548.5 477111430 753098822.3 457837928 388276347.6 341405857.3 468586972.1 448912697.5 704423096.7 1031960067 965265081.1 856775591.5 1360797227 1586441916 2061346407 2115732884 687532522.1 615630253.1 715083357.1 741489409.9 369980053.3 646130221.3 66773872.45 480584115.3 400569404.7 380257384.2 374578915.9 666409030 1187701185 953342539.4 946540387.4 681505174.7 homocitrulline 171045.0964 208743.3494 158633.7551 218800.0128 136541.4612 170546.4614 46114597.86 67635171.75 72795610.08 2658497.841 6075368.144 10207286.23 6178180.775 308876932 197383451.4 189730060.5 238251919.1 55968894.78 104862271 93969849.59 90605337.58 61100271.24 218953249.5 93306302.89 171523846.4 31831994.29 9585860.33 11941593.77 10339601.41 4882011.028 11163096.66 138602959.1 332852790.3 525028436.6 632149819.3 174821237.1 87016573.6 85969901.26 204245899.4 167165947.7 93551936.7 homocitrulline (tail) 213973.4287 254240.0328 357822.4609 275960.8573 355514.84 259169.3272 187214711.4 219716422.7 236521430 12736785.98 23662588.58 41666335.63 31657378.65 39220792.52 22601196.2 36941591.83 38362406.36 44762371.7 63816129.83 73125704.98 77887266.63 134468267 218953249.5 219716146.7 169774424.5 54774795.38 25602814.38 29481822.82 31017846.35 11337935.43 24373361.5 10125744.36 22214198.46 38137704.96 40681182.51 48797252.14 43867942.66 42027853.86 63499376.35 35716699.29 38698197.12 hypoxanthine 2154119.768 1818234.249 3277485.186 1247749.793 3049825.764 1450774.003 3566166404 1096580240 982454252.7 2513805590 2527673617 2410037644 1929569551 9178250402 14245253915 6873461311 7177455877 5021305774 2731159374 1891301981 1029212936 2361178941 1852024179 838463238 883567839.2 489782908.3 5635260291 2899636568 2367512896 1332847992 3195829714 3723149890 4148772410 6032312720 8522263234 4350249283 1834324569 4611691029 877531523.1 1352911827 1785451583 hypoxanthine (tail) 762576.3029 1172605.255 825819.9112 1642542.723 720531.1379 1089698.438 32435704.42 15391578.65 9522315.867 52166116.85 86405885.15 94752474.61 64749304.39 188257111.3 99590976.24 122645506.8 133901544 43414934.73 6475695.683 3059484.052 3160636.818 19860904.92 17741233.84 12992302.58 11196027.18 7428875.011 77913417.93 168988656 124191435.5 56255794.86 94252166.4 30469462.55 45990964.11 83382948.83 105407867.7 53591963.74 5814053.587 8701263.817 2861620.805 5333908.529 4760795.212 Imidazoleacetic acid riboside 270937.9054 483194.4453 1735397.954 1659720.432 490799.6176 316310.4469 79135159.34 75827383.03 89675983.8 5015012.681 9565945.081 18543368.89 11467923.84 108222815 64784967.35 64231570.92 58320868.93 46061187.16 60032401.93 44752397.56 39905148.32 24033329.22 99279516.78 79784867.96 85450022.5 39220866.22 12011396.26 15498459.58 13913455.16 6088650.423 25137811.33 22166183.07 37159539.84 71787190.55 79289226.42 61002235.81 38456772.95 44944959.37 53084478.99 51563040.87 59991921 IMP 129366.6646 173176.806 150977.8959 169072.1523 164346.5231 164044.1883 309400.6329 413908.9109 396583.8261 144198242.2 284261859.5 321696829.2 273624471.9 382873281.9 12194190.49 384357747 365418942.9 1506405.847 217901.7706 597559.2077 6293337.845 498428.3652 438663.712 385770.1869 430750.394 319451.19 347826147.9 425711326.5 440313616.8 197082566.7 527135551.1 109464861.2 285923759.5 480568459.2 603770512.5 342791034 222147.3118 22783886.96 2108019.177 23252057.7 5180268.347 inosine 559956.1825 902024.6659 366230.5158 1142208.695 487488.9406 708982.6261 54497498.56 21938850.12 20868052.83 86928608.5 85866640.71 89957430.47 62295693.05 3136297636 3429455615 2232217528 2337674411 218661862.7 70589771.92 130574224.3 88783096.97 35173691.11 37012808.89 15666509.32 14292219.03 11319783.08 215777207.6 98726255.23 74173808.7 31154210.92 119737923.6 1300812440 1428424454 2279734705 2957585159 1475217728 51635969.9 365190564.7 46036908.45 131768935.7 104903504.3 isoleucine 16148643.92 22854800.11 11400438.8 23223659.73 18305952.81 13629454.09 1488058863 1076851303 1053770874 216452956.1 508088131 575397617.1 391265167 1099250332 715932723.4 731073952.1 945991066.4 1423018547 763253841.9 836620052.1 796138888.1 833063515.2 960258040.7 888249843.6 886307336.2 394151389.1 397318314.8 334682173.2 406603644.5 188900609.4 496600202.6 419740915.9 633338155.1 923033402.8 1269876679 792668261.3 616371010.1 693784333.2 791076477.5 714034147.3 800823140 kynurenine 552269.1183 930218.3768 412867.0438 1181931.174 471238.0762 717991.5972 231069310.4 88526480.25 88925610.67 33571550.67 76227848.28 156048714.3 99719878.26 16227255.03 24888006.44 10958266.05 16495647.21 12978567.79 28225642.17 26418913.83 35955605.73 3803500.402 69730450.98 109138727.2 95311223.93 30114882.48 98942753.37 68670390.8 109625519.4 37169564.94 119116657.3 1404490.618 2334002.101 4917353.349 7652609.062 14493226.21 15183294.13 17144712.06 14175286.33 22170256.41 17201751.9 lentiginosine 10603353.71 24605497.87 7359012.358 24132166.09 7036047.972 1619025.607 1716397796 1706631158 1661052050 203319963.6 416468278.2 669091336.8 443774859.5 2327521042 1284743743 2036968649 1649209625 724110345 737327652.9 872561944.6 666469667.6 1572250851 1427236010 1686434598 1572593549 592743054.3 597032472.6 528949690.4 670892179.6 223563497.5 669251185.5 417696831 456683296.4 1047061214 1200486899 445532706 527369350.1 539303228.6 689586396.6 584989917.6 448166201.3 leucine 11327549.7 15688384.94 10191574.38 21125216.49 10235392.13 12272785.63 5137352831 3645986291 3761345924 754058681.3 1508174513 2621177681 1348321773 4432958035 3551989133 3421460165 4242723503 2154836921 912516431.1 1027083505 994038447.7 2754440308 3174557079 3294511143 3563230143 1273729074 1392838990 1237815538 1394087972 580779416.1 2134992475 979708348.9 1609028081 2542923344 5432396993 2316295392 729383282.8 742491499 909784359.9 951329223.1 1094883174 lysine 7038349.571 18979840.98 4573586.523 12391703.85 5145025.047 8587665.914 6221287533 6643235832 6408980171 514764937.9 1242681397 1756728780 983714201.4 2611560217 1870780533 2280331550 2428285915 2220908018 1960882492 1857825871 1755173398 6021411413 6532083692 7565996702 8559057032 2991846739 1330530476 1244216909 1287621336 632810640.3 1899189568 685277992.7 1535726728 2284070055 2743965479 1660218013 1451828682 2054713262 1894350486 1894708446 1650841976 Lysine lactam 14271855.25 12801740.13 8666923.829 10937402.76 9622935.612 8873060.574 168975759 184522693.1 181374365.7 19713423.15 47957854.58 71079459.13 37685172.64 73917116.28 57476327.75 83491425.34 76860183.72 87700917.55 75090586.14 70573960.31 69208860.52 166291056 184412032.1 212012089 239222496.9 92004515.77 54308626.32 47878284.47 51868859.99 24906868.61 81864405.68 27636721.24 62589055.4 76091167.01 85558159.26 53859199.21 62731922.5 74680920.32 68934853.93 76088876.79 66419153.44 methionine 309736.4264 493701.5703 200096.1725 606363.6508 278492.1112 347953.4494 1231454140 216627550.5 241325024.7 278626329.3 899999887.5 1354708860 906294005.6 1346588642 1549357826 994990359.5 1092496322 314083079.5 1379688.187 13050472.31 25255454.96 349880286.8 139159585.4 149254856.9 128785163.5 3962050.086 828065094.1 720192835.1 790343435.2 239462098.2 751416026.2 211277952.9 592164436.9 1021733387 1383009831 785423616.8 5196609.288 105262275.8 46042969.84 60231582.22 53247764.48 Methionine sulfoxide 9999953.408 9194168.867 16758618.2 16513684.9 16076079.89 19483917.69 4363801038 5597389731 5273799516 569613032.2 246359724.7 322957595.8 312326307.9 46747534.19 58539063.95 44670534.39 44513026.29 2037884535 1899307300 1573334830 1725878249 1912710688 3806794405 4158434248 4117200880 1322626447 203303101.4 122699343 149079401 405241219.2 247842164.8 34483549.85 26742947.27 25500649.15 22685596.99 21058682.97 1085948111 1162165755 1043544331 998149540.9 914480346.9 methionine-13C5-15N 240229.6283 413861.1129 2694220.007 508303.7009 2311857.696 289725.42 169274727.2 26356622.97 29078670.82 35862834.33 34627404.39 35767262.06 41610270.81 23177268.2 28696701.76 28962065.57 26500657.71 62600252.6 375861.7531 2601601.911 6629149.142 98827666.99 29378818.27 25730039.63 24337425.84 10353701.28 41767301.95 43014268.97 38398728.73 37357282.73 37237050.46 27835156.84 42519250.7 28890905.84 26798719.82 36768252.07 5643160.493 56571719.13 31770510.23 40253800.24 35439048.61 MFCD00036904 992166.4713 1413817.563 572343.7935 2736261.268 853486.0723 1733418.646 306477202 277002181.7 268948334.7 44182994.84 170991579.4 548649107.2 298982404.3 2472701490 3914036622 3838279964 4587350463 23881574573 6820149971 4455205293 5390717443 222863287.1 194551381.3 308665940.2 276450061.7 36761640.72 412785882.6 536315998.9 128756945.6 76888167.32 597553647.5 4396318258 5838104604 2449747771 1343753999 5329345016 4524453823 5083678222 6065683645 6381063756 8536101663 MFCD00135289 902221.5966 1334127.051 576409.1691 2387258.591 984053.3046 1566606.386 228533525.1 207537808.8 222899573.4 380428354 1255266382 1616287495 1651190586 1246673078 2867338268 2366890159 2340141512 810808986.8 2593992617 5117689550 2478703426 169663551.8 27905430.55 214890495.2 322587248.3 3371826.729 1619987335 2175375051 759793232.4 1086318973 1256349701 3632119313 3782799198 1630220279 1072312791 2608869310 1791189975 2829805589 2899438649 2901052432 2596239276 Muscimol 5459510.237 11212899.24 2951958.973 10688630.83 3648633.659 2678756.78 132085133.2 80427861.94 74322661.55 6769882.232 29880735.35 25014527.5 15815089.72 187160356.6 197038961 158711380.3 136857760.8 114985439 221768930.2 136307917.5 127883231.4 84288128.86 107412823.3 81777987.12 90319488.96 64955481.16 23884301.18 23358648.25 22380601.89 10084993.26 40841251.52 183345024.4 192937467.8 176499485.5 293924566.4 345144134.1 224145937.5 207538491.1 219795652.1 248990217.5 254285346.7 MW_102.04705@RT_4.869 733271.8152 1034407.732 495875.6906 1482045.043 650125.9215 913531.8784 137477488.2 90329137.16 91559319.26 13133565.23 29740056.38 44263532.92 28398282.67 80965451.01 65273093.74 49118374.97 54403328.07 83973993.53 36216292.47 42152456.32 31769172.34 45323158.06 82812316.43 96770123.68 92621305.9 38927325.11 31832451.82 28701878.92 31717643.59 12374800.3 49727491.95 18064923.38 25371718.42 50102144.09 83236012.73 42941178.92 29397752.08 32407924.11 37854121.76 35535253.13 49572021.34 MW_103.04568@RT_6.284 176272.3989 271047.0733 119535.1551 378147.1673 173676.3126 215538.1649 68711511.12 10983435 12126199.95 10148305.21 37064034.5 57524454.09 36150725.22 64566386.05 70606028.53 42427413.37 48399698.57 18126440.13 279618.3797 324368.5474 681802.9085 18275554.37 3393786.471 7024278.681 1766309.401 472937.5995 34118588.88 28317410.19 31391446.19 9259275.863 30806054.96 8100765.861 22358126.62 43968260.97 59378356.79 32900239.59 230749.0032 5572629.656 2136210.777 1335884.556 2308253.533 MW_119.07362@RT_4.865 8772057.897 7640873.518 13453637.14 8609724.231 12801392.52 11808671.25 4511070284 2834403798 2760377677 560786741.4 1154424763 1763884166 1190873048 3027757069 2467658414 1879923527 2090921861 2717561719 1262394634 1424070704 1092217811 2422430896 2629510096 2921468790 2899756375 1317186430 1303153915 1174923583 1271645810 535969279.1 1879418389 736870066.7 1055354464 1913395727 3008326185 1658818507 1025009487 1189715183 1346983479 1221439768 1688029136 MW_141.93145@RT_12.240 568853.0983 531781.5566 672990.8115 485648.538 597692.5561 867042.4556 5443160.358 5945241.037 5704580.983 1580516.171 1699622.139 2176703.922 1849933.756 1523958.503 1327417.093 2580110.252 1721014.368 5617113.199 8937690.848 8930402.375 9682104.084 3329681.784 4999591.08 4799650.228 3917491.634 5912788.94 2074347.124 2682667.767 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39532825.58 31735699.56 36552603.91 5904068.128 1635086.036 2206580.825 6390865.108 1821253.403 40735836.43 44583696.87 20664561.44 8286075.793 43777634.55 10958499.92 8727390.266 7062939.421 5155078.364 13681328.96 29064124.1 36515447.82 35616994.06 35016477.68 51433914.55 MW_705.53067@RT_1.745 841492.2905 1244325.82 537610.5757 2198793.741 824687.1508 1468572.342 16896585.06 17429470.11 16223849.16 123651852.2 280878001 297848885.1 419013407.9 1986804.486 2676920.776 2417990.019 1494438.903 49998944.09 2237776.083 2739294.503 4964759.314 23324162.77 6599096.018 16442889.5 21832729.25 1555510.462 374315182 361551934.3 178775565.1 273438182.3 283153275.6 14527244.31 10731443.91 3871680.666 1361004.083 8971984.989 3015049.871 6638633.163 3175138.785 5386066.843 2561640.067 MW_729.53081@RT_1.720 913584.0923 1350928.924 583668.4131 2417323.505 996446.3812 1586336.083 6414202.735 5084281.34 4585074.43 43608180.8 192328519.6 284741768.1 297384782.4 12060305.1 24861726.73 14155120.35 17700922.37 5154966.167 4759754.237 8325433.71 4511727.219 7837783.982 1516147.859 5556463.297 6321750.685 1709766.7 286725782.7 260737550.9 143074134.3 114135524.8 334021309.9 26598009.25 31079960.85 18071585.51 8255094.567 27082701.13 1907894.453 7211833.847 6670296.404 3911596.605 5987918.363 MW_805.56206@RT_1.712 899717.1223 1330423.652 574809.1166 2380631.806 981321.6738 1562257.648 60575531.2 149550109.7 134494103.9 133157702.9 470558957 683896534.3 634587103.8 1166352204 2892101652 2078759488 2312287967 1140883421 2436102024 4027641061 2568382667 201109594.2 14404295.33 138321255.2 252859522.5 6448893.553 712983227.5 865505289.9 313971943.7 393188030.4 540163132 3662763241 3895475842 1616460669 1030109775 2972260040 2076564185 3341659436 3100041902 2882855269 3204996152 MW_829.56161@RT_1.704 766837.9944 1161662.815 489915.6181 2029036.543 836390.3782 1331527.979 3917465.003 2100697.501 1568440.517 25979459.51 124830593.6 195206565.3 192276575.3 26008316.58 53746200.95 44931508.4 41301160.98 7676352.832 26235957.3 38184716.24 20479842.74 1725611.806 1161123.231 2577788.319 4737671.112 1435132.33 194484144 209878571.4 84761248.07 127109424.5 181232730.1 52792446.5 52328049.11 31147770.92 20544725.65 53608507.92 18317157.41 50081877.52 24887840.59 14668861.74 39779901.82 MW_83.03722@RT_9.319 8092906.822 7020052.573 9378263.404 9060078.4 13246183.59 9059573.378 339363618.8 297694028.5 330789618.3 72972606.59 146310956.7 153876173.4 133978760.8 488440633.2 317113775.5 363765830.4 451697435.7 227878743.4 227573001.4 221737309 237512858.3 175509371.3 307015756.3 310507147.2 293054244.3 184936583.5 121070260.8 126524899.5 147018553.7 79334584.52 207965825.6 207071316.6 238253016.3 343773849.1 424287020.5 272144662.7 199386934.6 235701939.8 238618207.8 226038340.6 247715506.5 MW_83.03722@RT_9.319 (2) 8384231.651 4811271.988 4935666.224 5206409.115 5040596.345 4985024.059 54740250.57 29689646.61 29791377.81 46112048.3 99530234.8 131999568.2 98171300.79 168664376.7 110757692.5 121770809.1 141157269.6 65462640.04 12673928.45 17397591.06 14556775.67 32043392.43 49399299.67 47328194.65 18553391.32 21244443.79 98584006.32 76881347.49 95789196.67 45092481.08 170248817.6 63348201.78 75303286.03 138636480.5 173808510 105572392.5 29577411.42 61903923.82 35381841.54 49371030.73 43504039.17 MW_903.58360@RT_1.653 510493.8752 729916.9734 307756.5407 1274920.91 525535.9177 824578.524 5257250.279 1770945.498 2676008.664 8989273.868 6743182.849 7871305.253 9022662.442 11080852.94 19219306.53 11580605.43 13089740.25 55905938.54 76777884.09 58609520.23 54784294.04 3610350.714 1356468.658 2706333.55 2702297.944 908439.33 8434379.799 9527325.508 2647077.931 19689801.99 7278422.764 23566394.37 19831485.33 11010125.97 10199519.03 17248099.63 52188578.55 73757745.69 66674757.65 69464108.29 75285309.87 "N,N,N-TRIMETHYLLYSINE" 274596.799 509456.0637 313381.7632 745274.6747 620676.6258 829463.3014 679799444.9 644195463.8 667852343.8 107497790.4 220458995.5 317215808.8 202342253.9 420239579.6 239900023 484348926.8 336056468.4 549452677.8 148926414.8 212378176 205890090.5 531407988.3 598704232.2 552331953.6 631713456.5 287033759.7 276182432.4 348076160 308697331.9 127330738.3 413318235.3 206910639.8 320243011.7 287741968.1 391556722 321104822.3 174508588 402526423.2 229885425.9 285809955.5 297915130.5 "N,N-DIMETHYLARGININE" 406948.1205 635187.2078 177844.0681 867737.6249 561292.3814 941556.4004 1770010681 1865061365 2009779395 336610007.1 480071781.1 693140124.6 441880174 422338014.6 1061430905 298352432.5 343779179.1 275369035.2 287675977.3 327894275.9 320813812.2 1325652568 1590325804 1972564434 2169597085 781562981.8 789002684.2 576088610.2 624202702 269100151.5 910070561.8 115254290.3 192879986.1 283749865.2 318430730.2 274945875.6 238484401.1 369978947.9 311257722.6 275915249.4 314470045.9 "N,N-dimethylarginine degenerate" 156326.3384 189630.1899 141254.7006 182171.1209 146964.5751 163302.3298 43281161.01 43855757.85 46346262.79 2802994.262 6315668.645 11522116.46 8245588.853 6670360.562 10510538.05 6380980.223 7824136.8 8438838.571 11459218.13 12522750.44 11743390.62 42726565.32 37416126.6 47570227.83 50895875.09 18454551.88 8740308.745 8127879.01 10286586.79 3479592.517 13813260.11 171363.9484 3468784.49 4410275.595 3973173.35 4707678.388 8874841.517 9574775.511 10581765.28 8446315.877 7429423.474 N-ACETYLASPARAGINE 346961.4792 282869.8959 493360.5683 836760.921 441891.2017 524701.666 5376606.104 2677527.053 2689143.106 3505213.744 3259370.567 3673456.634 3730509.363 37501788.99 17942251.66 31534754.25 36550392.34 5833079.951 6797361.999 5465761.088 8509516.619 5775637.619 4938298.336 3252255.119 3238223.261 1327995.927 3553055.521 3614657.811 3558633.366 2906556.285 4441277.615 11650143.79 22559796.72 26989096.52 36065988.43 32540569.95 6531660.149 7235041.897 7692383.772 7806652.732 7627465.981 N-acetylglutamine 173802.3733 251655.6662 129073.152 310332.9841 134963.6449 861556.6809 2535163.445 448462.2566 441165.6791 9271490.446 17493392.28 26334390.39 20016264.89 887501001.6 493414272.3 611514188.9 896810949.3 28566089.55 60545797.34 44514892.21 39788619.59 847479.9865 431128.4752 372419.8356 495078.4024 326572.7661 20327241.91 20311860.16 26186486.77 12376107.02 37726197.57 291720198 603474616.5 910093235.2 1053381021 652380404.7 55322381.95 48440765.79 58533478.23 46645892.31 71319143.19 N-acetyllysine 3001663.976 679327.3071 3339676.646 20957868.31 3150464.961 3212770.317 127273604.6 110299042 105659023.3 42974456.92 66451276.43 72883021.48 59818616.7 277929506.8 115386684.2 258825091.1 248552548.4 97847314.79 102961066.2 120440735.7 103119749 113319485.2 136591892.9 124871671.5 119757886.7 68597052.98 52897953.08 116334904.1 82257192.59 38135900.85 86760398.22 59842384.26 129071288.4 247457263.1 250901982.7 173213279.4 80291603.98 102578130.9 110373058.7 100135807.5 93359139.99 N-ALPHA-ACETYLLYSINE 1934574.892 1904263.165 2080634.292 2017560.04 1774386.13 1942027.557 18015071.75 21309839.21 16560123.29 4383127.5 6296061.383 3267428.701 5829992.388 58705262.39 39092623.2 46691930.4 47741207.53 31478916.91 25787179.64 27892234.63 19898005.13 7101041.239 20751135.6 17373670.22 16530415.18 10259893.73 6165217.017 7239387.62 734378.8645 4658806.599 9714269.634 27366162.18 33244833.67 54280241.36 55699415.62 49999781.95 18869559.36 11464305.26 20356665.7 16088468.28 17541846.23 N-Benzylformamide 2195907.319 606385.1161 1370851.892 1016780.04 781958.6222 1087517.576 246659458.1 203515054.1 203718326.4 58207122.64 119626372.3 144939907.6 107268052.3 273946228 250945156.9 188265887.7 216202694.5 239569430.6 88945433.39 92457564.56 90953963.96 113335635.9 159293855.2 172974184 182026400.1 84400808.43 103433090.3 94707823.07 99549508.02 54348802.47 142889004.2 49996361.55 129835785.8 169749626.4 251059646.9 166300516.2 73864603.36 75581936.27 85544164.44 85345616.85 118992082 N6-METHYLLYSINE 921575.8209 1208969.081 632987.6595 189743.6819 492587.352 1811559.648 1024680890 1230716652 1251486359 184039726.3 325991175.4 536169144.7 312636636.8 510142904.2 357073653.4 515674157.9 499792816.9 643302704 836655494 848649134.5 711309177.5 882249093.2 960526592.2 1076441860 1088057569 563268307.4 517720976.2 491073380.3 483752100.7 211819585.2 606577487.3 196339149.9 351173492.2 442647303.8 397969285.3 400726717.1 571193603 755400504.5 799954753.3 740478710.5 806013812.8 NAD+ 172511.4521 209458.7076 273750.2249 418920.9428 378927.4319 267428.6228 1384479.271 1383763.042 1566240.297 2335607.465 9542026.292 18946151.15 12640181.29 46357160.61 19451441.38 57339063.47 49106002.73 3310468.488 1003086.265 991372.6277 986822.353 1390109.1 1497353.645 1262223.709 1505941.626 793669.4637 5441804.476 12392086.77 15805486.36 6828227.629 18373215.03 35339375.87 61748536.01 42939813.9 37088673.02 74509920.16 941940.7459 1252955.687 1000101.239 1071883.762 1188993.892 niacinamide 32650952.85 59417549.33 20107635.97 48477550.2 24800752.06 19800118.72 1064570952 389234428.9 384138157.5 3220575910 5700351097 7619832208 6745419836 43752391823 26276296086 35160820504 36829501153 1818935773 589020219.8 758967528.7 527712438.2 862065243.7 785525507.5 675606062.2 575574783.2 481397634.8 8018346538 7247432179 7896210588 3495284932 9784028766 14508362546 20638581740 37400157780 43614637805 27533919867 1170769760 3034355889 1177587757 1250267533 1854267230 Nitrosoguvacoline 3510267.684 4076945.422 6683461.018 4541987.397 2719688.119 14374979.65 7321392.141 12578537.94 9163562.432 20606810.94 26494373.19 28671725.15 24808104.47 46922885.45 52023057.01 60613508.51 78826074.68 61921030.67 77473305.69 82368458.48 81951410.07 7370308.422 11073609.47 11406066.23 12563531.57 11843072 24435258.84 26823185.6 30224929.83 20765771.22 34743110.19 47103288.33 52132652.25 53351688.13 58281597.68 40522695.16 73990728.34 64146128.72 81433369.25 83752059 88282778.8 NP-001346 165706.3744 202422.5732 208724.9433 188405.8858 203500.6293 169958.7242 9165920.409 8554209.01 9147965.736 10586246.02 19492320.67 21941128.65 19556526.49 30744950.89 10005475.47 27802627.46 13118210.64 1728197.077 458068.5019 1070562.914 623084.4769 4187418.324 7238801.092 7931334.468 8515184.473 3451789.742 18519311.43 22540948.4 15637291.35 12764867.66 16519031.98 6435738.531 20378384.92 23871478.16 39975991.58 23560789.95 627191.7103 4052317.772 992340.3976 1266620.822 1473465.772 NPYR 12477274.74 14156132.3 22515184.47 21568236.58 29030107.7 24312336.34 111931835.9 116278039.4 137742651.9 22509171.48 46960051.61 47080612.26 41504629.24 126209588.6 87224812.32 98100331.82 122294025.6 96306388.28 87687500.88 84732760.43 95217391.39 79141753.44 120654684.9 121073779 110833810.6 75549980.58 39132252.74 38264485.62 46630651.81 25177105.57 69247551.34 59311013.35 67692197.73 89573236.19 110702364.9 75958230.55 83284208.24 86186299.12 87854153 93856854.25 97789329.18 Nudifloramide 14564525.26 21597161.37 9423841.793 29901753.62 12422828.56 1418093.856 356337588.4 182618282.3 196249544.5 44627531.87 79293333.64 152026597.9 107312124.6 193050520.9 299573105.9 427994462.1 441637445.1 214197195.1 225102503.4 302742135.4 255571228.8 190268496.1 311765261 294728898.6 222158234.4 160837180.1 105322516.1 158012622.1 197094972.1 73486637.89 270273197.8 239900594.3 426314799.1 789795759.8 1022547264 709164019.4 239724482.7 388401501.8 453847774.9 356466657.4 510910855.4 N~2~-Acetyl-L-ornithine 1627367.708 7002999.63 3970735.971 4562421.5 5886751.527 6361260.828 1118726589 1148723861 1235321367 147705962.7 265542851 439109634.5 347080492.6 323196967.3 192458474.9 270678407.2 286449424.5 382662525.9 434986446.1 398251414.3 424139035.9 930765028.8 1030638590 1361723474 1127839207 582718848.9 349308553.3 326864444.4 463437350.5 172505717.9 461606049.4 178523615.6 189870207.1 339336124.8 306443395.8 290271831.2 313307750.8 354386408.7 435501077.3 355694431 324504701.6 O-PHOSPHOETHANOLAMINE 130125.0527 172700.2348 147026.1199 166062.5359 150822.6984 162651.8358 11804555.87 18677065.69 13271567.77 70722139.89 184722001.7 273531792.7 185465302.3 164452571.1 79486956.08 117813865.7 123084066 22206914.6 6004568.21 8162810.327 6096309.948 12930883.75 17254522.39 10463243.21 10361117.81 7375216.963 207156909.6 228182051.7 212194939.7 91276646.8 350093927.2 48836103.81 65880895.6 104503088.9 154070921.9 88784929.83 7282579.006 21655227.53 9135061.831 16937770.29 12770022.42 OPHTHALMATE 161371.5543 456173.6676 268314.2237 222487.2805 244969.0142 204485.421 1870783.455 1846028.288 2012255.928 8684340.849 30144567.85 25292421.51 27202388.28 960425833.3 894486201.9 771775026.4 736957120.4 27001419.85 28050172.28 40134797.62 12885358.15 1827254.278 1893406.666 1977519.556 2047423.005 1599928.911 29340524.26 21669202.13 19708874.32 7383974.406 25587679.48 279800908.8 256584590.9 178473711.7 219225441 181303185 12283332.02 4952546.434 10806757.17 9392452.96 8541843.097 ornithine 836415.2851 2801615.775 1417952.096 1486314.644 900216.2278 2795177.243 260920865.5 224847903.9 217861524.1 54519456.85 108305602.2 107522994.1 80737171.84 312659845.1 339232551.8 240117774.7 265321553.4 521400852.3 194651144.5 115898452.2 132003466.3 114088277.2 127332798.1 184070924 200037878.1 95330286.61 110340337.4 80518030.48 90730154.83 58194752.17 131030590.4 120237850.9 232035879.2 236414341.4 283678307.5 235122807.2 115655870.6 234003926.6 210141989.4 151074357 191787071.6 p-aminobenzoate 973119.6814 791985.2908 3331651.541 634294.684 1941867.632 1916845.121 1563088728 1110878405 1078272368 147097502.2 355806718.4 517924874.5 342989073.3 6016790680 2562457004 4766051164 3700332366 659017180.5 797408974.5 860732802.1 572228997 1045730846 1293184017 1177986784 1098964359 416403433.9 482428695.3 467090352.9 526509433.5 195057489.8 610532821.5 1027060302 2366382861 3890870944 3967371203 1863057488 474160322.5 604780574.8 588963068.6 422993999.9 312267701.5 Palmitoyl sphingomyelin 1321404.645 1971460.817 809805.069 3647265.907 1306601.838 2326748.174 54858890.79 62825345.14 58928416.14 109782046.9 268722712.9 288287621.8 355821515.4 65239039.25 190298049.9 135285090.7 161835972.4 488059629.9 433233341.9 229938139.6 381043405.1 99343087.97 18910005.86 60613270.04 82704288.62 2464489.506 405190024.2 437638890.2 173967231.8 238506379.8 217222169 404465124.2 183325142.8 105289979 64478634.49 239278749.7 305758229.3 374232607.6 358226214.4 337518427.2 530327778.9 PANTOTHENATE 1378299.85 1988727.509 7401160.036 3135909.617 1222014.049 1848118.325 15408073086 9599151806 10757202644 896451675.4 1685276263 3334742688 2253176624 843403465.1 608132112.8 496672072.3 651949615.6 730049310 278289818.2 349968214.6 263894871.8 11352818002 10944594532 9956172878 9920237962 6574330961 2772684341 3147162272 3073160093 1182743548 4992981856 89942166.2 235399343.1 526191039.7 669215330.2 357926236.4 298116986.6 534661031.6 239050675.1 294726439.6 348790530.2 PC 972615.6556 1438219.681 621382.3566 2573519.729 967906.406 1697408.838 168850761 149251432.2 158927474.6 244613545.3 1716127763 1898415425 2453922436 1000557722 2418666639 1479907364 1828469683 1933783489 4439317505 5067572636 3317593634 256844556.9 38498572.5 159837424.3 242217735.9 5560976.434 2276902830 2965831793 1054557812 1560097586 1679959784 3287923471 3187426089 1405859997 928154910 3303165768 2537317058 3185332991 3275144384 3306325227 4266335667 Pergolide 118618.611 146144.0064 96753.73504 139163.3785 108580.2995 115785.7962 16137508.44 12413677.88 14209445.86 284064.4726 1934133.226 2390401.746 1440930.876 8059275.768 5679381.258 1754437.793 7328343.662 2988102.413 2370034.303 3392091.466 2597428.498 15383104.38 17158776.1 16180629.3 20908045.9 4063626.069 1478473.532 1158088.825 1439247.438 365412.4296 2355279.122 898969.9546 613505.7331 4952138.726 6800267.84 5262461.269 1057462.831 1726770.684 1249654.126 1008419.483 3470206.645 phenylalanine 15256821.95 13589254.54 23780250.98 15128905.91 23772717.3 22610237.37 7774004139 4899491983 4751814832 1162144787 2349192753 3489689501 2381270119 6113564303 4917818123 3865978529 4264006662 4164729261 1929861944 2139151397 1666164444 2595449939 4534453551 5080374993 5080823616 2287975998 2628187188 2374187912 2553525587 1088759943 3752429491 1508058700 2168265823 3927519529 6179227033 3385904264 1576866043 1830886885 2072150809 1847763235 2562708627 phosphocholine 28197910.65 29096992.7 65347649.15 60568829.79 63668865.31 73911795.02 570497535.8 511889621.1 374940164.7 7744553280 17617012959 19844386985 17129109518 16588655754 13024079459 13563650609 12531229094 1341475918 342754088.7 416489631.2 307848106.4 324378201.4 477965955.9 486621720.1 323617935.9 284439042.9 20305345628 17895056237 20520748758 11124641000 26572111182 2904402095 3425761849 11832610295 14064668886 4904872917 421520119.6 1608878228 597141553.3 711566662.4 712122297.1 phosphoenolpyruvate 78805.30056 101442.7284 82361.32231 97306.77258 88070.9585 90824.00613 146220.8385 178927.0872 208992.0264 122813.8841 789536.4332 2005434.012 1010859.364 5147284.16 1189732.848 2784156.359 1571036.638 3898681.671 172230.8283 391013.0286 297411.5305 185420.9707 222619.129 246730.5099 226616.7893 147656.6399 234206.1636 670393.6865 1178401.265 312571.092 1920132.667 266493.7236 1785355.023 2713992.04 4271880.477 1256143.262 1535733.221 7579959.273 1008685.061 2322764.739 2911883.497 Pipecolate 4851964.603 11024131.19 4362699.565 10432712.17 5357825.701 3909992.492 355416537.2 340183081.2 302483044.4 61956498.1 159775567.7 234115122.6 171382024.6 1097478962 602148688.9 918700681.1 886257759.7 270346899.6 305191416.2 385402404.7 295484205.8 274882318.3 355719095.3 337805066.3 357384356.2 156053236 204870165.1 185343333.7 227112492.8 77103419.59 309796895.2 266846335.4 692122587.6 1173568479 1134440878 608694057.6 183453088.3 300646112.3 269722880.8 218164593.1 208236303.9 Pipecolinic acid degenerate 11826913.71 24936577.76 14485973.76 21083471.35 17835150.51 9249382.477 3507826968 3703033435 3575314776 231161856.5 581734609.1 820544498 465021008.3 1246484648 892126863.6 1062264466 1135881787 1291008986 1179501814 1135140772 1047277069 3333390553 3635577226 4254300208 4761036291 1669958312 624113756.5 573354428.5 618540596.9 288965719.8 894169916.3 322069919 710391835.3 1062635160 1278556638 786026330.3 856488564.4 1235037868 1092463457 1113215302 999755920.6 Piperidine 4148313.694 5133370.224 3024417.129 2849612.915 3073562.388 3467499.754 1366215755 958031010.2 996862545 130454640.4 352800267.2 513464827.4 321442583.9 995633560.7 802723953.2 608783531.6 748845264.3 578372872.7 265316779.9 299277500.9 277161681 733947850.5 839744813.1 856328935.8 921995143.7 336362439.3 364369432.7 342913250 331524929.5 159373930.7 504064655.4 240501559.2 390853659.7 579877236.2 915462854.8 541457726.3 209978116.9 219760292.3 258241619.7 265481013.9 317280424.5 Piracetam 14941956.91 26685245.59 8599017.25 24872152.44 9760932.212 10763597.72 204701865.8 192965043.7 186062425.1 23337513.43 51693657.19 61879205.66 40362699.9 227532700.8 156781963.4 108665066.5 150031544.7 100274958.4 142455643.7 85808567.17 86650338.85 181319719.7 208431661.4 192730047.3 208943032.6 94192793.44 53179007.31 50827850.61 56734105.49 30945944.48 77076505.87 66178921.6 91401293.31 137452548 121216365.9 53879846.96 47439373.7 49890572.81 51376463.54 44316221.91 30210936.69 Pirbuterol 5067017.669 7733085.54 7865559.726 7830036.021 7498922.341 7809440.036 40886593.01 39564783.42 36948707.86 22226054.64 31532421.11 62619640.69 32078416.34 28610522.34 15328994.53 23550906.71 21908677.59 42837476.7 27431427.38 27411909.13 25558275.98 39588930.5 51039799.45 37371142.2 46252959.6 29808214.68 54907779.22 37732417.49 67389100.46 18326836.49 80472158.63 12723779.45 17744885.33 30126337.58 29941026.06 18181853.1 25512631.66 84076539.77 36918771.47 27702800.8 32215503.83 Pregabalin 493615.812 983849.34 1126865.532 1062852.839 1083994.191 1143417.573 3779855611 4295243293 3979416870 906302264.3 2167634740 3662531026 2290503457 3766108778 1847365578 3002732344 2701572149 2805584457 1369765411 1703373192 1414420567 3624999331 4068655705 3194687724 4946717834 2174671814 2668590222 2653163399 2292220581 1123402042 5024725528 1500430230 2570998215 3034683192 4605204164 3068026406 1527589036 3075461190 1424501713 2153836230 2447346115 Pro-Hyp 1988916.79 698259.6067 257321.9584 1023436.327 238488.7079 672329.8361 109863584.7 120635079.4 108159495.9 20829730.88 46684395.52 69667246.71 40814797.72 19220838.72 16284365.58 16908869.74 14705663.13 41733456.86 44418404.64 69980622.33 43479638.83 86577821.06 138542898.7 100141890.7 104456596.5 72341522.42 43224678.27 35251563.69 51167614.72 22594423.91 85435832.17 7993357.899 10278212.43 11420986.61 13703012.45 10193866.97 40012940.84 42893881.12 42611969.78 44674509.27 37891132.25 Prolinamide 12206172.4 11672110.2 7400497.922 10023414.2 8577034.486 8364156.125 99399112.75 81351863.42 90462950.42 23619185.78 51319914.81 48252876.21 35299902.04 140301101.7 152971233.7 119126251.1 126071911.9 209395074.8 82416605.38 51917954.26 63699283.64 51743363.1 54598151.65 70700334 82997297.15 44525372.77 48168939.04 34501410.44 41772033.42 25459246.76 67212743.38 56078639.61 114650897.3 118844605.8 138393845.9 107904432.5 56428286.48 103502231.4 84138363.49 68524044.27 78256938.83 proline 33065408.04 44072967.09 48773812.24 57185067.04 46680723.89 59479451.56 14829638457 12496496024 11788778594 3264075854 7321676124 8944344507 6771825613 7249529046 5822526163 5034748620 5812387307 3623663923 2844583601 2367121885 2567243134 9036584076 11937576042 13774130768 13067206643 5134566918 7212639099 6334598816 8098043093 3944535741 10886904671 2399826322 3594805041 5369548922 6934563477 4866236737 1766708833 2636787214 2105242135 1865929142 2026561416 Proline degenerate 10527471.81 27795311.81 17307920.88 7647094.699 6142501.261 22155438.36 341893897.5 289213800.7 282366415.7 84462434.59 162419529.8 173120781.2 128559964.7 461493497.5 493796663.7 359400622.9 394466628 653885836.9 258517304.2 157946159.2 174194767.1 163016831.9 169280409.3 243098460.2 266404461.5 122623862.1 171065683.1 127433099.9 147388544.1 92735546.78 202510283.1 185611812.6 350958544 359879064.6 423703338 344160207.4 154576683.1 305096222.9 277272816.3 200837587.1 249326254.2 Proline degenerate (2) 13894297.47 14001979.74 9368549.979 12594864.75 9971254.019 11789051.6 59830254.6 62106263.64 60669663.36 27373949.26 46963977.58 45818579.25 36836582.8 34179918.3 41413302.14 31310200.21 31401772.34 82129644.21 52611783.07 47610301.9 47732598.72 33804285.02 46921948.47 50884919.29 53186976.7 31285385.21 39574960.91 37455845.22 43685580.35 26590179.97 62465746.37 23880301.41 35479628.47 28902256.02 32068723.01 32948129.34 45617329.49 58103784.6 48385030.25 47863147.96 50321603.67 Prolylglycine 15871545.67 27390372.06 20349034.76 25465269.24 15395476.37 18817479.41 165317235.5 122561802 144450131.7 65685266.78 79447835.65 93141419.23 67357741.17 51257697.96 66808557.18 34245292.56 40547184.9 88456353.28 29701350.38 40954656.19 31009791.78 143881283.8 164537585.4 166958660.7 188805420.1 89638850.01 79415580.26 109412170.9 90466974.1 41343910.46 116157305.2 40440284.28 22195648.93 36154638.81 42257184.64 29041133.59 19921465.95 19674648.66 24235076.96 33513901.22 26972500.68 Prolylleucine 265130.2126 383054.1435 270572.7993 599030.4215 247761.7838 295646.5294 33336593.88 35038950.03 35315852.92 4680702.886 10770441.09 29957074.92 11433113.38 56065454.95 20255933.95 50630112.27 42317042.13 629921194.5 72283763.94 113806133.3 113436837.7 29040306.18 39549816.89 27324504.45 34910177.38 15103361.81 23249430.54 13749108.83 31425499.56 5368400.98 37230657.71 20167984.4 29653442.71 57412339.3 66811175.99 27804575.18 281640461.2 1206842481 197623682.4 343340415.9 438329577 propionylcarnitine 894634.7465 1375670.081 636231.7938 2169214.747 833996.6595 1278405.954 313937159.6 456328719.1 671782723.9 163801937.3 784364319.6 895984963.4 722522586.1 2764333508 435493219.5 1998487479 1768588453 556115259.2 857652893.6 568559754.3 472517271.7 375033381.8 440718425.3 128679101.3 470154419.3 300287788.8 654008634.8 726885562.5 692489622.9 289418382.4 960627137.9 2353403830 2341495642 2437666312 3139832399 2843665116 761403018.4 400178400.8 601101804.9 596747570.8 605689205.5 Pyroglutamic Acid 110075268.7 89990843.88 203595679.9 168461347.9 208824515.1 198518960.8 8083334395 7171124775 7559581348 2044674307 3545347463 3769644667 3456405996 8504967481 6528657941 6900354394 8293992173 4643853520 5472000607 5396713296 5499952146 4344492406 6851884524 7070549664 6674352154 4490016358 3219715207 3213938305 3714549572 2172216264 4787073762 4434477887 5155088657 6439303511 7402122054 5571464493 4381312454 5320889862 5426249390 5464768444 5532450215 Riboflavin 1044723.639 1488642.109 759145.8859 2429393.984 998100.6312 1791050.118 18303775.33 12849647.46 11119840.73 2485960.367 9662028.121 10537876.45 8016568.228 87911829.57 65582730.5 60685449.76 61412638 30068343.17 3218879.98 36931651.85 2583301.672 14445140 13183904.74 11073924.18 14528224.58 3375128.802 15415814 11967380.88 9849506.111 3596061.881 15832092.78 19418308.11 32424172.23 61656006.92 83724120.94 43939698.63 2757795.387 3838287.105 3364299.854 2183362.718 3174569.532 Ribose-1/5-phosphate 133512.5614 188843.2845 162651.6671 183711.2231 161220.0491 179938.0427 343698.6081 453956.9762 459236.009 159648.0527 652522.2316 1804009.82 260419.5345 25165879.61 13745004.37 13566914.04 15263978.47 3489610.778 219405.8058 248524.7591 227254.5973 545837.3392 388770.6718 439665.3097 439484.5976 349102.8942 2029525.957 322677.7103 722414.9871 192025.7367 2106842.626 793904.534 3224117.206 14486662.1 26360247.37 5301695.964 1226594.291 2353547.081 622230.8938 462524.2146 644838.5849 S-Adenosyl-L-Homocysteine 210700.6198 325193.1882 249362.9607 348083.3432 245027.1929 249451.9157 6610281.842 1751027.497 3119945.373 40004282.88 51965690.49 60202602.17 54655085.2 921377909.3 622645025.8 722632912.8 1253366496 11189262.04 9082229.688 6058057.691 13561572.17 2222204.809 3273639.867 2998651.568 2888426.796 1130769.467 88970030.51 72087351.47 58585226.76 35769909.77 73802260.65 385009320.8 616057892.2 707148386.8 695187728.5 858437413.4 4763705.399 29430231.08 8830955.188 11468328.82 5856262.514 S-Adenosyl-L-methionine 176843.671 216027.6035 222753.5624 201068.84 224729.3186 356641.328 183039276.3 161692629.2 169923370.6 345635261.3 570473313.7 686538903.8 592589581.8 410526982.4 166008437.6 337040187.5 189402572 60660044.52 18419971.86 32152779.61 23302632.26 91676443.33 155952422.1 151607560.3 179047780 70806097.83 585485172.5 570846398.8 557674706.5 427366909.6 568489707.1 116478598.9 272883309.6 280492816.7 391536422.7 337962218.9 28099993.06 88240317.7 29072471.79 42554238.85 39286484 saccharopine 108865.6418 145733.0927 128139.9034 145546.9064 138302.1644 148243.0796 3273753.406 4809703.572 8235115.525 5524031.99 25150223.64 18387496.77 21943843.81 164906081.4 133294883.4 124426023.3 149801479.1 11204788.75 2678461.779 1823917.572 1873873.938 3999908.392 7708692.227 6659580.438 7364450.951 3106474.048 28475156.52 38538999.22 26998722.59 13699260.67 20037367.59 77185335.64 109821819.2 141941097.3 230843282.4 135627170.1 3348037.074 4517892.971 3204417.089 4412816.981 2869531.682 sarcosine 2615807.092 2732819.154 2487413.646 2622759.003 2674107.29 2674029.13 44437542.03 25454934.46 25111154.66 3796456.624 7903213.16 7441221.815 5815546.988 59067532.08 60051321.98 48863037.34 41439376.81 35226323.12 71803357.39 45060525.84 40505641.29 16075900.14 37196386.92 25979302.17 30028808.88 20410095.95 7590036.492 7592504.205 6761912.063 4030307.254 12453764.95 54921732.91 55379489.03 55605232.09 90299916.32 102851192.4 72712505.4 68231125.85 71870658.81 80039244.82 82580291.89 serine 667785.1937 2200724.645 2967024.007 1999011.467 3924588.428 3657022.307 326189700.6 321847490.9 294000532.5 90762525.8 229738756 305721177.4 193537561 167128069.1 192272573.4 150766935.9 156251627.2 108743239.9 55905581.79 48448240.11 49322900.1 162952474.7 243673083.8 217631627.2 205414865.7 129763467.5 176107350.6 132248413.8 165390775.8 87525251.99 311316078.2 89089435.09 43777105.27 93866543.55 126193237.4 68244893.34 29209682.64 42907616.6 30531221.22 40030692.12 34305987.52 sorbitol 160758.4756 209051.4964 174401.6045 217155.4951 185029.456 187914.0648 2717977.105 382146.2574 421140.3984 388387.3285 998847.0731 6499547.692 1751472.52 4433318.802 5788748.276 2815939.694 3083137.092 294658.4371 4567535.457 321172.0623 229881.8906 4055993.561 1255145.581 669910.0035 880366.6053 262175.4213 2017080.502 1182808.069 2376585.505 606834.7515 10239704.52 797959.0339 728542.4388 2047439.222 3813929.053 805828.3863 790254.5501 5346352.782 798643.0086 250614.724 1155692.177 streptidine 156545.3647 204116.6987 171530.7362 214865.0672 166385.1319 484931.5626 314192913.7 228823442.3 286423228.1 29672505.1 136360578.2 270703072.1 166728915.4 107602929.9 52834834.45 78487459.55 66314887.11 607168395.5 51220299.61 139963548.7 107421208.2 236440966.5 256276846.6 291649604 296826046.2 64045309.2 252428408.9 123791110.3 220913835.4 36581357.92 471646551.8 30127742.21 119494048.3 199464080.3 205743192.8 136753028.4 118109996.4 548794293.4 132150490.6 259517433.5 245714034.2 Succinyladenosine 138873.8534 169644.6674 174926.5065 162396.2593 183608.775 187031.0042 52835966.32 46068854.1 46123018.96 12025404.25 18263356.26 13087253.92 15025832.98 39787940.27 39993992.01 24412293.38 27933340.91 4954968.71 4093419.237 3715214.862 3174093.684 28151311.07 53980036.21 55366560.61 60090310.21 28909999.96 23915500.22 21330317.13 13341463.96 9569869.48 21215419.42 13113791.94 28545775.18 33481368.61 37485672.42 35606527.53 4772019.758 13289239.21 6009301.176 5361742.339 4945668.662 taurine 552397.7119 435151.9837 858199.172 940225.2665 812577.0272 991290.725 908023651.8 1114761181 1062851484 1209321956 3011727598 4061619608 3248764588 12718428201 7038781705 11041843059 10659850839 3010398154 685637025.4 1024018651 725728244 607947065.5 632906365.5 669350604.1 908534450.8 374289572.5 3826302818 3010260387 3979104796 1669466525 5339835117 5147081572 7775019319 11791756262 12828865325 8429135111 881131238.7 2682193086 906065637.4 1382711716 1323090307 Thiamine 432161.9346 574412.5718 492283.2304 560222.0037 518505.5419 505242.9036 171263036.2 141225535.9 177404969.9 49604453.25 50540740.16 46714693.44 40221845.4 731077027.1 730238704.3 523592047.6 478579069.2 59266218.4 66902877.23 73111647.94 53800479.33 120766931.3 204847533 175915825.4 150317778.5 77304759.95 88121223.2 54117634.98 46257128.94 22548818.9 74349455.25 203973675.5 384070930.6 541868850.8 663906347.8 415063177.1 53591470.59 28891862.77 52418618.77 51119675.79 52061810.07 THIAMINE MONOPHOSPHATE 130128.5014 165777.0384 115311.4483 159120.1013 115663.0859 123740.7762 1364850.872 4286708.623 1606435.213 984424.3274 4258657.332 5839357.234 4522430.222 105277078.9 40503502.5 85997827.98 81997813.8 12756105.04 5978203.067 7579263.11 5447860.647 1235483.865 3072495.84 1395404.155 1277572.805 2186793.617 7988681.387 6987044.118 6198263.996 2497989.944 9640275.101 49724739.33 56176214.83 76364536.68 80588124.18 74523580.23 4260799.255 6443280.516 3093354.15 6105568.458 6780666.432 threonine 29810777.16 34297924.49 50781528.67 45583894.4 47883324.19 48073414.7 1834741413 1530242795 1358304319 252199686.4 906310718.4 919316631.7 585974628 864390856.8 829806061.2 798763858.9 592512138 688534420.7 956816945 648565126.6 594383899.3 934984288.1 1947984128 1314417595 1159510544 525140728 750873767.6 822313265.3 713384130 321311562.2 795897608.1 349564293.4 559243523.7 689451689.3 993112162.4 475841731.4 635808816.5 855012904.8 684248798.7 691892306.5 477067776 THTC 251343.8433 433008.3822 175497.3554 531820.3531 244255.6916 305177.8023 259968569.5 41952901.36 47033052.71 47978121.02 154403516.8 234635845.9 157533057.8 225989806.1 268070845.3 163941613.7 176684052.7 63070940.9 419618.2152 1618286.074 4944812.494 69519106.19 10153923.69 19627010.51 22924125.63 809232.4373 141977832.9 121547273.8 136765852.8 39295968.62 128418057.2 33753297.85 94635080.13 162525168.4 218408411.2 131395698.5 1767693.631 21599759.9 8951526.285 9667828.849 11194056.21 Thymine 53068985.56 84255889.64 82859630.56 54219874.51 69161220.89 60344635.26 37284319.73 437930680.1 322113235.4 1450715960 519754759.5 398260363.5 707269472.1 87563077.1 103792767.5 100169468.5 97184722.34 181443381.2 332638890.2 390745826.8 458449184.5 311996332.3 495236199.3 663768608.2 506358695.7 723727891.8 582977502.6 741184710.1 224845713.2 1274731295 190136221.7 2685564176 106892255.4 98324001.75 93167389.31 101430635.1 284186977.5 544915960.2 461860217.3 541078163.5 505158228.6 Tilarginine 139683.6899 210135.9296 132214.5772 926812.4747 231371.9146 1388451.003 298870487 286439106.3 306917208.4 48515961.05 86363201.94 131685605.7 83354227.15 90630219.7 185829495.1 76375437.56 89083558.09 83924298.12 116992532.8 94079620.18 88771148.07 216681475 204675655 274847220.8 286268674.2 111314722.5 137577118.1 99072697.6 116727836.9 49387739.65 156255890.7 29682383.34 63931351.64 88653733.61 79714623.26 61546408.72 70192734.72 108369190.5 99076226.69 88184494.74 83008871.37 trans-3-Indoleacrylic acid 363747.9892 602857.8873 239048.4515 712100.8054 327055.318 424519.6361 911418770.2 646210379.7 697429460.4 117495696.3 354060529.4 465863922.4 354253970.9 675298182.2 459533674.3 477242813 534694884.5 784266923.2 1112918202 705073201.9 1008883649 425830950.1 436753107 419805729.4 519755347.6 273226672.1 394652928.9 248921971.6 275866664.7 122324493.1 556413088.9 56422177.05 313323584.7 440196181.1 681359860.6 476795317.9 687201046.1 478326568.2 626730079.4 785458104.8 1022566793 tryptophan 359170.0442 595270.6282 524332.7323 703138.6711 322939.1681 683662.3287 966977385.6 695322272 737991441.7 137867182.2 435613379.7 558679476 426502422.4 844108671.3 579557344.9 605307162.1 670969063.6 727983809.8 997836869.4 628859470.5 916222314.8 457814287.7 462871691.7 450242714.2 551621198.5 291303283.6 474179554 300971249.3 330820360 142247304.9 676556872 70192549.6 377978659.5 545538418 864443283.3 584614580 629181693.6 438936911.1 569664837.5 711727073.4 912367319.1 tyrosine 2226937.758 2200958.631 2959799.378 3107632.081 2820226.15 3921497.374 1203751579 949108285.1 1004664790 322798545.5 637893798.1 777613482.8 603138764.4 1525853842 1347186312 1032112986 1181908433 979305558.8 377195326.7 367700406.6 365426517.1 567004348.2 787958256.8 863053022.8 912596208 430910300.4 554749280.6 516881833.7 535060040.7 290248117.2 775198042.3 281204871.8 720667236.9 955056657.4 1374326435 903271764.9 299396327.6 319975720.4 348403617.8 343311694.2 480402217.5 UDP-GlcNAc/UDP-GalNAc 278151.0219 208965.4613 287520.3675 470597.5225 478701.4607 372002.3121 1410930.459 864715.6202 730795.1244 35260556.64 100626213 139098265.5 103257087.7 351805449.3 173199319.3 302193318.2 265783512.3 4045843.005 679170.5076 1494005.455 1250704.529 507891.7801 1371146.74 788651.3006 497526.0251 373826.8414 102460906.1 107628418.3 119412689.8 44858024.7 199693746.4 117941993.7 168501726.7 283843763.4 344757629.6 196554023.9 1345467.333 7170238.594 2447487.059 4635425.851 2902592.809 UMP 151668.1342 201591.2927 168957.3994 179529.7289 181970.6036 177316.053 3756428.362 3844967.016 2846492.769 48656185.65 110340491.1 197396359.6 154480451.1 334771493.6 23658680.89 300230717.9 316594539.7 719393.426 376437.0244 367769.7039 1358104.033 2317029.287 4373224.703 3655709.786 769690.5233 1727060.166 142457124.1 134389521 155089686 64483987.38 286556516.2 114878418.8 216110405.7 378008611.8 426630519.1 238421975 337132.6386 2606870.677 850161.621 6065251.468 629821.0379 uracil 618108.5814 1131176.621 528359.9896 1027278.144 327436.0241 726734.5464 10902906.61 935848.1957 7965980.6 5480855.7 6891273.854 6508141.49 6350783.011 32714499.37 22018497.52 6997687.577 9131875.668 4559375.229 6995411.886 5949795.143 6142283.817 4379559.53 2880284.947 6337092.349 1199497.535 668357.3211 19036642.94 10898749.03 6865585.472 3105542.466 7883543.084 2572637.522 6136741.588 15487359.3 42129962.62 9520533.488 3278938.931 8858863.38 4064409.282 6542101.606 3685339.747 Uracil degenerate 1176405.609 942982.0743 1127170.65 1351055.165 592664.8373 832789.7784 35320626.1 11470489.97 11639399.81 27519342.14 30859256.77 28454173.09 24028503.26 101651740.4 237465529.9 102636161.7 91094365.05 9179395.138 17671455.03 9453054.099 6688466.787 47020564.85 38237182.72 11889777.21 8471076.801 6616307.699 61133585.35 43538318.17 25265469.58 12896880.4 44079204.39 44449350.77 60823951.73 72548698.83 60335468.17 67951496.45 8981432.283 14783072.81 7635759.88 8236165.745 9209883.262 uridine 626235.919 883414.9398 491533.0779 1265710.505 555226.8552 780183.3694 9827446.809 1479201.536 1685019.724 12852384.75 11996382.05 9201938.132 10105721.51 19385820.29 59187256.69 23645505 20633466.22 1008994.447 5200342.978 3818683.511 1332555.094 11654490.95 7069579.497 1451802.596 1437478.41 2965820.975 18582363.22 14284187.52 7346165.107 7414547.752 11708068.18 6000800.278 15695453.44 16582421.08 11520897.41 16258082.25 2032470.582 11570012.84 2511152.185 4301967.155 5222973.16 URIDINE DIPHOSPHATE GLUCURONIC ACID 78911.04438 93521.4995 71303.12179 91957.0787 73867.66697 82432.41365 127314.8811 209145.2186 192588.5413 310729.3831 846704.4819 1482497.153 1053817.409 5733684.569 246085.1801 4345128.697 3717941.922 224167.9232 131307.2365 161447.6083 146454.4325 189920.7217 144276.0373 147586.0062 143492.5862 114921.5209 895597.2315 259541.1289 1054332.165 312731.5282 2181611.013 1061836.459 1287938.051 6185678.039 5914266.731 2314917.306 153640.2761 191124.4866 149952.4262 183646.0788 168040.4824 valine 100756351.9 148054648.4 167838964.1 146207087 151518455.8 160612713.8 3071582904 2504502619 2513722830 713729873.8 1345019342 1787701608 1163243583 2452110032 2147234019 2920207907 2197251070 1557290258 1256956815 1299994758 1183288111 1945356833 2218962367 2731611571 2750083582 1363145663 1223872847 1321730269 1334795026 867893602.3 1957086626 915956540.1 1435380857 1944059412 2971527110 1587863398 1033679716 1211726968 1252580090 1250935937 1463225097 vinylglycine 7834590.439 7119894.457 16801847.97 14404622.64 15552802.78 14486603.4 243256694.5 202587124.4 181880642.7 29109768.08 100729336.7 102102150.6 67311745.82 98366767.18 96166772.95 84925826.16 67051459.47 106966398 137381241.9 99839611.21 94923724.54 115627055.5 254556083.4 180411764.5 152635272.5 80966332.7 86623444.27 94042309.12 83485766.01 37268259.47 90746368.64 40413718.23 62184732.84 75853189.6 112552598.7 55362572.93 96794500.23 129124377.3 106748399.7 111068149.5 76524771.81 xanthine 293323.2188 428829.2956 223091.0579 484682.3643 255325.8671 322317.4013 739085.2195 822768.1576 887820.1407 1194026.596 1009200.772 356893.516 647355.8999 53971884.75 36680972.67 33762743.36 34923689.21 7398304.366 4754933.207 30457373.77 1508018.847 897559.0468 738028.743 762045.7149 764815.2429 581975.217 2332706.069 1652980.385 916678.3097 404098.0815 1372827.757 9434971.657 24326357.72 30217116.99 42115695.6 25985555.46 4343005.09 9466958.241 2637969.027 2100574.328 1531434.69 XANTHOSINE 253544.789 330639.541 181261.1712 391241.7544 198023.0853 252863.0016 2197761.197 2514261.983 2410453.863 895426.9934 1528055.835 2308609.579 1578525.128 132468784.7 138942992.6 74196018.89 73897750.81 14006670.41 26295862.56 8162860.334 2906726.702 2529508.99 2064918.221 2332227.84 2954860.181 1455285.68 2126102.251 1476044.396 2005775.977 974362.4557 2873545.151 75246830.6 85105408.44 35437528.61 63532340.49 78685877.87 23707667.73 6781971.424 1412098.137 1589737.932 10018957.14 YV8195000 2756201.341 2071222.285 1325703.097 1888261.728 1551580.6 1851334.388 172364038.2 189024062.6 181964667.9 13585987.37 26599649.98 39243314.41 20478923.65 58270759.75 43474194.06 52285656.51 58939727.65 82138200.74 63829533.42 65549464.32 62159145.72 173768923.1 176466981.8 205785471.7 249566524.1 75309476.22 28140886.82 27774239.04 28507618.2 16425516.76 40572067.08 19739760.46 38734776.46 51499854.09 63091268.36 36856590.82 47055595.25 72044958.62 67691294.21 64566642.55 53422752.08 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags (.+/-.)-1-Amino-2-propanol C;E;F (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate C;F "(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)" C;F (S)-ACPA (tail) (RT = 2.367) F (S)-ACPA (tail) (RT = 2.965) C;F 1-(sn-glycero-3-phospho)-1D-myo-inositol F 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine C;F 1-carbapenem-3-carboxylic acid C;F 1-METHYL-L-HISTIDINE A;B;C;D;F 1-METHYLADENOSINE A;B;C;D;F 1-Methylguanine C;D;F "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F 2-formylphenylformamide C;F 2-Hydroxycinnamic acid C;D;F 3-Buten-1-amine C;F 3-METHYL-L-HISTIDINE A;B;C;D;F 3-Methylinosine F 3-phosphoglycerate A 3-ureidopropionate A;C;D;E;F 4-(Methylthio)-2-oxobutyric acid C;F 4-GUANIDINOBUTANOATE A;B;D 4-Hydroxybenzaldehyde C;D;F 4-Methyleneglutamine C;E;F 4-PYRIDOXATE A "5,10-CH2-H4PteGlu" A 7-Methylguanosine C;D;F Acetyl CoA A Acetylarginine C;D;F acetylcarnitine A;B;C;D;F ADENOSINE DIPHOSPHATE RIBOSE A afegostat C;F Ala-Leu F Ala-Leu (2) C;E;F alanine A;B;C;D;F allysine F AMP A;B;C;D;F AMP degenerate A;F argininosuccinate A;B;C;D;F asparagine A;B;C;D;F Aspartame F aspartate A;D Benzoxazolone C;F beta-alanine A;B betaine A;B;C;D;F Butyrylcarnitine A;B;C;E;F BZ7175000 C;F C5 Carnitines A;B;E;F carnitine A;B;C;D;F CDP-ETHANOLAMINE A Choline C;D;F citrate A;F citrulline A;B;C;D;F CMP A Coenzyme A A coformycin F Coumarin C;F Coumarone C;F creatine A;B;C;D;F creatinine A;B;C;D;F Creatinine degenerate D;F cystathionine A Cysteine-glutathione disulfide F cystine A;B;C;D;F cytidine A;B;C;D;F cytosine B;C;D;F dCytidine A;B;C;F Dehydrocycloguanandin E;F Dehydroglycine C;F delta-guanidinovaleric acid C;F DEOXYCARNITINE A;B;C;D;F DEOXYCARNITINE degenerate A;F dihydroanticapsin F dimethylformamide C;F dimethylglicine A;B;C;D;F "DL-2,6-Diaminopimelic acid" F DL-Stachydrine D;F epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F FAD A fagomine F Formiminoglutamic Acid C;F "Fructose 1,6-bisphosphate" A fructose 6-phosphate/galactose-1-phosphate A Fructoselysine F gamma-Glu-gln F GDP A Glucose 6-phosphate A glutamate A;B;D glutamine A;B;C;D;F Glycerol 3-Phosphate A;B Glycerophosphocholine A;B;C;F glycine A GMP A GNK F Golotimod F GSH A;F GSSG A;B;D;F guanidinoacetate A;B GUANIDINOSUCCINATE A;B guanine A;B;C;F guanine degenerate A;B;C guanosine A;E GUANOSINE DIPHOSPHATE MANNOSE A HC blue 2 F Heterodendrin C;F histidine A;B;C;D;F histidine (tail) B;C;D;F Homo-L-arginine C;F homocitrulline A;C;E;F homocitrulline (tail) A;C;F hypoxanthine A;B;C;D;F hypoxanthine (tail) A;B;C;D;F Imidazoleacetic acid riboside C;F IMP A inosine A;B;C;D;F isoleucine A;B;C;D kynurenine A;B;C;D;F lentiginosine F leucine A;B;C;D;F lysine A;B;C;D;F Lysine lactam C;F methionine A;B;C;D;F Methionine sulfoxide A;B;C;D;F methionine-13C5-15N A;B MFCD00036904 C;F MFCD00135289 C;F Muscimol F MW_102.04705@RT_4.869 C;F MW_103.04568@RT_6.284 F MW_119.07362@RT_4.865 F MW_141.93145@RT_12.240 F MW_168.05122@RT_9.206 C;F MW_174.13701@RT_11.699 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_202.04554@RT_10.888 F MW_202.04557@RT_8.570 E;F MW_202.04557@RT_8.570 (2) F MW_203.12715@RT_9.480 F MW_204.06103@RT_8.342 F MW_214.00900@RT_12.421 F MW_216.06114@RT_6.638 F MW_218.16307@RT_5.460 C;F MW_220.14238@RT_11.770 F MW_230.09040@RT_10.434 C;F MW_234.08527@RT_10.478 C;E;F MW_234.15798@RT_5.951 C;E;F MW_245.17390@RT_13.879 C;F MW_248.10026@RT_9.781 F MW_248.13723@RT_10.001 C;F MW_249.03075@RT_12.337 F MW_255.02291@RT_12.423 F MW_259.16439@RT_13.838 E;F MW_260.13721@RT_6.892 F MW_273.03346@RT_12.439 F MW_275.13687@RT_8.237 F MW_285.09603@RT_3.493 F MW_296.04943@RT_12.425 F MW_297.18000@RT_12.509 F MW_301.11732@RT_5.003 F MW_303.15422@RT_11.640 C;F MW_309.10593@RT_8.703 F MW_311.96380@RT_12.332 F MW_318.10622@RT_11.197 F MW_321.06957@RT_13.811 F MW_324.15331@RT_13.690 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 MW_385.19950@RT_14.698 F MW_404.15447@RT_11.236 F MW_406.02362@RT_12.452 F MW_420.30988@RT_1.761 C;F MW_421.21755@RT_10.392 F MW_449.13409@RT_4.634 F MW_453.12750@RT_4.804 C;F MW_467.30117@RT_1.989 F MW_486.17144@RT_6.476 F MW_519.33305@RT_1.876 C;F MW_523.36435@RT_1.856 C;F MW_543.33299@RT_1.865 C;F MW_567.33266@RT_1.833 C;F MW_626.52723@RT_1.655 C;F MW_700.55045@RT_1.778 C;F MW_705.53067@RT_1.745 F MW_729.53081@RT_1.720 F MW_805.56206@RT_1.712 C;F MW_829.56161@RT_1.704 F MW_83.03722@RT_9.319 C;F MW_83.03722@RT_9.319 (2) C;E;F MW_903.58360@RT_1.653 C;F "N,N,N-TRIMETHYLLYSINE" A;B;C;D;F "N,N-DIMETHYLARGININE" A;B;C;D;F "N,N-dimethylarginine degenerate" F N-ACETYLASPARAGINE A N-acetylglutamine A;B N-acetyllysine A;C;D;F N-ALPHA-ACETYLLYSINE A;B;D N-Benzylformamide C;D;F N6-METHYLLYSINE F NAD+ A niacinamide A;B;C;D;F Nitrosoguvacoline F NP-001346 F NPYR C;F Nudifloramide C;F N~2~-Acetyl-L-ornithine C;D;F O-PHOSPHOETHANOLAMINE A OPHTHALMATE A;E ornithine A;B;C;D;F p-aminobenzoate A;B;C;D;F Palmitoyl sphingomyelin C;D;F PANTOTHENATE A;B;F PC C;F Pergolide F phenylalanine A;B;C;D;F phosphocholine A;B;C;F phosphoenolpyruvate A;E Pipecolate A;B;C;D;F Pipecolinic acid degenerate C;D;F Piperidine C;F Piracetam C;F Pirbuterol F Pregabalin C;F Pro-Hyp C;F Prolinamide C;D;F proline A;B;D;F Proline degenerate C;D;F Proline degenerate (2) D;F Prolylglycine C;D;F Prolylleucine C;D;F propionylcarnitine A;B;C;D;E;F Pyroglutamic Acid C;D;F Riboflavin A;E Ribose-1/5-phosphate A S-Adenosyl-L-Homocysteine A;B;D S-Adenosyl-L-methionine A;D;F saccharopine A sarcosine A;D;E serine A;B;C;D;F sorbitol A streptidine C;F Succinyladenosine F taurine A;B;C;D;F Thiamine D;F THIAMINE MONOPHOSPHATE A threonine A;B;C;D;F THTC F Thymine F Tilarginine F trans-3-Indoleacrylic acid C;D;F tryptophan A;B;D;F tyrosine A;B;D;F UDP-GlcNAc/UDP-GalNAc A;F UMP A uracil A;B;F Uracil degenerate F uridine A URIDINE DIPHOSPHATE GLUCURONIC ACID A valine A;B;C;D;F vinylglycine C;F xanthine A XANTHOSINE A YV8195000 C;F METABOLITES_END #END