#METABOLOMICS WORKBENCH boryana_ptrva_20240118_150322 DATATRACK_ID:4595 STUDY_ID:ST003088 ANALYSIS_ID:AN005051 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 NEGATIVE 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 (10S)-Juvenile hormone III diol 70958.83513 186624.9651 394821.776 555233.5887 247346.864 100555.1367 4107758.968 1678010.029 2794786.124 220359.8385 216083.9949 643742.5388 450597.4083 5704049.693 2325854.624 3776121.911 2372879.574 2721025.94 5111754.19 3925764.589 3237497.546 3801298.909 3485083.259 3474798.79 1797984.08 2255329.347 590603.0276 639576.2764 419157.7523 416073.0162 194561.6009 1382945.749 2685155.616 4811865.154 6998633.302 184280.0054 3260484.189 4170282.626 4293498.927 5024207.805 6459616.178 (2S)-2-Hydroxytetradecanoic acid 115622.7027 275399.0611 85572.82686 810457.7189 150293.4313 186330.0923 1848571.26 1866186.892 1996550.037 195691.4847 368358.0897 892157.5443 464313.3367 4580438.317 2786647.672 2301001.215 2113340.358 2408613.349 2171011.741 1947825.006 1322117.096 1664467.147 1794191.369 1296451.428 1213280.949 791686.1095 1007508.497 514140.9815 507300.6656 93140.83753 1138742.006 195100.0736 1142242.304 3340601.679 4422841.656 1464199.984 2250850.983 2983189.62 2218743.367 2498372.723 3378169.263 1-(sn-glycero-3-phospho)-1D-myo-inositol 173428.5629 263341.4511 249712.314 288412.1991 202122.0716 246468.5237 8643178.239 10196369.32 9874612.617 2421139.722 6561482.59 8950501.742 5808613.261 59781503.34 37657064.52 33486307.52 44138907.66 2536623.925 525649.2572 616296.2625 543818.1881 9672493.716 9546812.539 8866800.139 12690691.3 4025392.86 10732351.06 7972202.637 6722350.435 3044746.847 12339074.19 22544650.99 25526002.98 34238033.27 50533883.97 28537145.95 741499.1668 919939.3258 964037.8639 1087237.85 976280.6572 1-Palmitoyl lysophosphatidic acid 174848.9752 416468.76 129406.4291 1225604.473 227279.3477 281775.3341 5096695.429 4782991.783 5433966.847 283054.0832 1505221.09 4360571.983 2215786.797 18474759.13 29473038.41 29032452.86 33476788.68 210366645 61917159 31898584.75 50249556.04 4871266.869 4515610.943 5704372.226 4759988.506 661013.564 3113021.733 3999572.991 1191113.966 708323.4844 5114953.153 33739946.38 44128823.3 19377453.6 11990608.14 39955175.93 47389957.42 45210502.66 59945420.14 60376036.11 76696263.06 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 208643.5842 456840.5958 138671.912 1313357.588 243552.5183 301950.4101 156513.9192 536976.6601 515877.6303 1432085.753 4758724.695 8440467.308 6532779.567 7152195.65 32051862.14 11162016.51 13899726.22 91290044.79 23141422.93 11332208.27 18662419.86 536598.2582 497406.4099 504637.4998 879291.6343 576847.8478 9882432.749 10292666.95 3283898.426 2303672.246 8747461.627 29631254.58 29933453.31 7841462.215 4950401.712 23212508.91 14685630.21 14553388.86 22032438.58 20449993.77 22904830.62 16-Oxohexadecanoic acid 120867.7152 264648.8232 78324.65357 760831.1155 136419.773 174920.5772 3296214.777 314711.0339 3740099.903 95145.12569 122102.6749 1404317.071 1369039.536 6418248.093 2917826.188 3761033.544 2699020.15 2242256.512 209690.6941 3625627.419 334413.2737 5858551.845 288148.694 317824.8386 509375.6956 334169.3044 1485252.555 83566.65597 882212.2259 243298.0003 2286653.079 963430.2786 1330802.677 4802766.375 5622935.944 1976692.229 5261483.962 6196998.283 5365087.358 5461574.723 8710148.879 2-aminobutyric_acid 1754027.359 1441784.103 1439059.463 1379933.212 3242834.628 1605253.655 9328286.755 7643536.261 10759585.03 2017988.674 6516861.1 6985345.81 6414226.594 33033401.56 27393183.26 27410155.74 33292296.62 6124971.99 6241990.806 6254613.672 6829963.756 6474520.428 6039768.886 5239142.449 5913814.527 4183441.069 9614975.914 5248086.678 9251755.625 3019177.886 11493460.27 12526034.53 15119452.2 16675341.07 23889177.86 11809592.08 5490883.397 4308646.215 4728527.498 3511584.285 3221415.312 2-Furoic acid 26884790.46 21042413.05 21122157.82 22578309.91 23208362.56 22680646.5 260789424.1 259965628.1 261428853.6 19031588.51 54981480.3 89160374.49 66449682.1 72456499.55 16020695.2 90279981.75 51125351 140679977.7 157649286 145548403.2 151552177.2 272994158.5 258656908.1 275832530.9 303112549.8 158590565.5 72920599.42 75982893.85 83637996.78 29215673.33 141306553.2 16581375.35 57072138.84 74959628.45 91699195.22 48643490.63 128161603.4 152717542.9 152134550.5 138826361 115061197 2-hydroxybutyric_acid 1245244.109 526533.1103 443494.3023 820354.0156 581871.1349 503322.5338 177532047.2 183806157.4 247880284.5 6651334.885 25655872.44 46172378.04 32738185.51 221167418.3 114101856.1 143316815.3 176032771.4 50784146.31 59525254.55 68116695.42 72497082.25 339346452.8 172741355.8 95338064.54 82211246.66 42173071.21 60603676.79 32287950.91 19334080.97 5916830.065 34184725.88 104836175.1 115947090.9 98382504.77 219287377 124702261.3 101975923.2 49773419.23 38203187.73 34706887.88 50725464.4 3-hydroxybutyric_acid/3-hydroxyisobutyric_acid 1436894.025 360766.5063 518818.8458 800622.0719 847132.049 1173693.69 178977197.6 348680622 320603517.5 12208502.91 19546565.53 81008430.52 32738011.86 238010441.5 94402807.7 361041815.8 180300535.2 98332171.05 69349686.17 243801706.8 102389702.6 310166714.4 198006096.4 105119285.4 139842874.5 160516750.4 44631005.52 26507202.52 12816753.65 5048430.704 108861946.5 104668830.5 125511377.1 132112653.9 266086248.6 265890276.6 128881389.2 111871395.9 59749197.63 77570777.04 209589989.3 3-HYDROXYMETHYLGLUTARATE 705438.8272 356563.1753 592869.7536 255497.6217 388487.2608 300670.7887 10009737.39 26928013.05 13431166.74 1774662.287 832376.4872 15774776.73 3811718.626 505712768.7 420122071.2 433027059.2 455079492.4 85036051.21 74725504.02 157856244.1 104262081 18023536.45 4460159.052 11723276.81 11455890.2 5778104.218 4773118.829 5460932.103 3576591.641 2705937.504 6723024.435 163246473.1 79464650.76 233716305.7 503489090 144168813.8 105627639.3 22255074.59 137798398.2 70060120.73 105701654.8 3-methyl-2-oxopentanoic_acid 7991975.34 1954550.11 1745003.505 674250.4267 1879167.372 1708490.076 15380799.93 17735974.36 21692538.65 1418455.92 6157613.352 11207694.86 5542153.062 18001358.17 9686449.72 14738999.81 15228334.67 7210585.744 10959723.35 8332936.282 14035922.36 53583777.97 20048604.11 31055185.05 23294429.47 9349388.847 4176317.918 5373114.796 10221959.55 2810694.075 10558241.47 3916785.149 8554129.22 9765651.98 11231410.77 5559354.525 6876951.445 12152190.19 12903404.33 12836300.25 14128312.32 3-OH-VPA 66529.53054 121254.5917 235244.5723 345289.7393 237783.608 163161.3584 1262175.422 1215885.569 544504.9136 263480.1959 477832.4258 663721.283 476853.8194 1254900.946 705701.245 1308708.277 808074.6071 1824477.965 3345542.172 2375988.32 1700081.85 2448917.061 2448115.336 1090404.345 1437015.168 1146679.305 930674.8779 594431.6984 712710.3808 353239.39 971929.2036 764331.3972 1381288.378 1255024.59 2039537.096 782742.5855 2805131.25 2160945.08 2559430.448 2203115.135 3152321.592 3-ureidopropionate 118033.0258 169074.3416 164638.176 191249.9414 170942.578 172395.5515 5475965.134 3124257.718 3346112.606 223764.8062 1038671.287 1357990.399 771485.5908 14306935.5 12416441.09 10256029.4 8306364.824 3785155.164 6273559.857 3847845.705 3552296.357 3510864.55 4466268.479 3254962.266 3912403.366 1938214.643 1065198.019 1081156.649 995705.202 242434.3245 2153463.023 11289896.31 11112493.97 12194491.6 24346941.31 21729749.26 6470107.691 5316964.878 6692837.949 7805719.355 8034189.431 4-phenolsulfonic acid 89926.08521 192696.5423 56484.06661 588197.8267 97175.4202 126752.6161 76156146.18 67984577.79 86522882.78 5907217.154 7356884.375 32019742.12 17292606.6 113754843.8 68196758.42 94092206.32 88489159.08 134365755.5 371841124.9 213112139.3 171885200.1 34429375.73 200319054.3 72937615.24 64269087.29 88222151.77 11563729.76 65303089.39 24433448.34 7681353.814 78557358.78 74112559.31 444502544.5 364294395.8 407914349.6 406576792.1 97657930.55 1731135396 1322909356 1002215034 1866269469 4-PYRIDOXATE 85698.2576 163136.7837 102952.2336 484091.4306 82860.50005 120735.5581 3185199.025 234444.0638 333624.4066 1971091.515 7159048.104 2931957.927 2727763.801 17338937.93 18461392.99 15160634.05 11342608.2 16852490.7 20004458.87 11258506.26 13572931.49 11592168.11 259205.1745 183264.6999 383593.2229 225523.6937 2707400.463 2776946.341 2368751.633 2428126.767 2935332.942 12484962.15 11075583.42 9018563.209 10817139.57 11546657.66 17637967.52 8664886.313 17013273.08 9573804.442 17769198.82 4-tert-Octylphenol monoethoxylate 97600.25146 213702.9863 60865.49843 545061.3752 110158.483 121074.7162 3846659.721 5840402.598 5333640.709 85893.41168 181289.2714 433618.2239 282215.9051 7475322.426 2608775.035 3399156.489 4013652.082 10806806.12 2284138.064 7739627.989 1695754.199 3264123.699 7638116.824 4053443.084 3327942.767 1923477.131 526484.7108 543935.5766 188478.5594 100321.6664 925873.4293 260194.5607 323328.6111 4668061.279 5719573.507 1823601.757 2218782.742 2997471.3 2178761.078 2690977.09 4120609.882 6-phosphogluconate 83630.00396 108334.4102 101235.3201 108494.0122 107637.4387 107928.2517 220977.6587 238716.7855 252299.5962 300570.4676 536604.2173 1789339.611 711169.52 62839105.92 17522935.72 33558291.59 38131584.95 2257501.157 105873.3525 472471.5787 423910.2303 240938.5319 265298.821 256589.6591 268309.0561 148177.8413 686228.5026 562493.0516 951854.5256 140038.8014 2238007.991 7355169.113 24046989.81 49672475.49 58289953.09 21242998.73 376327.819 1278251.152 450343.1961 1061784.835 1520573.135 acetylalanine 4869018.169 3503193.446 4821843.907 6776836.121 4270428.984 6383382.816 74493393.14 62610818.63 62690458.96 11296671.9 21490566.12 32818528.47 22626661.84 50149319.7 56958620.02 29017532.95 30021800.98 22376827.31 10984926.8 13843730.36 15938525.17 73807812.71 74853596.16 77647844.83 82651437.48 36088649.35 28431589.27 28869037.33 29350056.49 12921673.11 47187217.98 7978054.275 24012135.81 48223461.62 83881836.71 35886023.95 13640921.77 14507792.48 13211496.5 15329205.68 15944606.74 acetylaspartate 1139585.589 3301840.209 3403911.025 901821.8753 3678428.179 2488405.461 80229608.33 87054476.74 81929504.8 104522940.7 255085383.3 409692503 262819480.5 43446933.64 13145122.63 31369071.94 30718521.44 60281063.56 25317479.03 23700569.96 23109034.02 85238930.02 98238292.32 67538430.36 65115181.12 31434431.27 333830093.4 290344162.7 395330411.4 152682173.6 701838855.6 29673478.62 32141388.2 45670211.81 71916000.73 51940735.83 24287233.44 103378299.9 37369049.46 36769761.26 28049155.35 Acetylcarnitine 122313.271 252022.8644 69767.30175 723069.9699 122715.7202 172320.4351 11887237.24 985066.5358 803624.5976 1936731.705 9540314.385 7970879.187 5645975.74 36430793.46 32854075.88 17633969.5 20160229.76 6402308.983 5458380.414 1565267.755 3077762.821 1883354.361 2980986.554 6819542.035 3554068.371 273355.2499 8288470.374 6857607.754 5329693.25 2446025.41 10053341.02 14794850.25 20197773.26 19309188.54 40440564.1 21861256.99 8145730.119 3404257.199 3937810.547 5054959.657 6519230.944 acetylglutamate 277564.5288 265603.6372 477920.4166 361000.2179 599485.1708 332050.0962 1215347.981 1142343.929 1191487.655 6906698.124 16750121.45 18202400.29 13868437.7 86725297.13 70758751.22 44096589.09 87386018.31 7749999.048 5187641.144 2839030.123 1662002.744 3618780.513 1121328.083 1115083.378 1119499.027 1025589.84 15649459.41 26045964.29 20737387.71 8145279.862 25578351.2 19951776.53 45620885.94 98857187.37 118660273.1 81772566.44 2764478.905 2687570.415 2784190.895 2225922.561 2674797.833 acetylserine 148492.8143 203129.4699 405547.6379 247009.0105 175102.7171 504974.3296 39075041.4 32958573.31 32886081.87 19759692.57 45095535.16 59865857.98 44007562.32 26616126.46 17771327.66 19958044.44 22204216.28 15399264.12 6347830.781 7457860.532 6466536.017 34310650.89 34663876.41 37297194 44660190.79 17018783.8 49243835.56 68820819.68 62678167.28 25259341.12 83086404.87 9067344.361 10409898.08 20035360.22 27256446.97 14323608.95 4808261.633 8567988.624 7262040.062 5503645.261 7279806.319 ADP-ribose 64685.47556 82399.65042 84797.93579 82596.98728 91527.31856 82811.86423 173626.7359 346919.6871 407846.69 680102.875 2084498.664 12153160.32 4429920.119 552330373.7 5300451.851 435945948.8 418271622.4 23666151.34 547894.1433 1756565.231 3929637.258 201117.5158 381977.9063 336976.3561 149823.989 143986.1671 979246.9769 2275199.223 6529896.645 495542.5443 11482358.86 185800269.6 234315987.9 398294372.1 371640030.5 296724362 448408.2901 21179542.53 4992018.941 14001707.93 6495241.732 afegostat 221051.9094 318366.3562 347833.4058 358948.5194 362228.0879 295625.62 11271423.92 18368372.53 17501163.61 2014535.599 3872389.644 10616097.15 6301924.334 7321686.286 4353620.595 6090742.936 5644823.682 4917273.632 2922563.111 4404241.009 4032492.446 13677346.12 14681924.06 14346835.87 17185221.93 5146495.178 6789206.423 6879564.295 6510508.202 2725668.808 10061666.08 1687380.019 2619716.766 4121520.313 7476870.017 3405272.759 3235351.636 4148993.464 3735506.55 3813392.704 3692292.181 alanine 7007936.779 3208276.763 1227917.944 8890826.346 1935908.372 3788761.497 213511273.2 206058643.9 209448187.8 59223887.11 191257564.1 289783468.3 179136783.6 554176385.9 385935014.2 477883956.9 436442800.3 287623290 81301017.28 97226405 90713359.44 184564025.2 210784711.2 228777997.7 235346948.2 90848879.13 233876046.1 157113352.3 236063228.9 74605390.22 446143036.2 218097164 274943346.5 592242354.9 651955253.8 336430647.2 88018764.68 235623373.8 102209720.9 139766476.9 135296747.6 amidoadipate 281318.7438 72746.09594 75665.28331 72920.31375 80804.40953 116203.2328 1295391.596 1781378.965 1257901.595 38000640.9 94986297.92 91518518.57 75045672.76 38378854.09 30920082.12 21766930.02 23221146.37 4003887.579 3412299.333 3576232.936 3710748.761 1637326.043 221442.6242 1327047.304 1331769.577 333370.4115 69784753.67 103516576.9 94673642.54 47793024.8 103210144.4 10516903.63 16464195.83 27275605.45 47129265.28 37298311.3 5179645.559 5171746.515 2912562.418 3265121.852 3044377.341 AMP 101381.0345 111052.6441 171109.9908 136949.2916 161653.8492 130697.8444 13951746.83 16463701.74 11743437.56 172846244 393202979.8 590365514.6 346977774.8 2494827625 92698405.68 1817537336 2105442917 18120412.95 707674.9168 713912.2017 9080467.08 9342914.873 20030459.87 15412587.5 5553487.879 9368946.004 662727071.4 464153863.1 360297697.5 163467778.8 859058581.9 672528198.7 902700958 1952564500 2282328207 1407128088 954148.4078 31646700.35 3879267.269 90552202.73 3775724.456 Arachidonic acid 140349.3208 312924.141 98887.39224 780898.4787 171010.9018 176452.711 32207726.8 39285130.56 38481249.37 5256025.786 39142877.57 108332017.7 47563772.52 1383736452 517254170 686545707.6 673732799.7 1567955517 71093330.32 2397886658 56595189.49 20532048.91 63153063.45 34935910.96 33075617.13 12477810.91 104726449.5 65399319.62 15644231.59 12694108.06 124256908 61357995.62 157139403.9 821928315 1276069404 249317185.1 54424417.49 130542960.7 88631550.72 96578850.76 119834195 arginine 118419.693 76142.10374 310432.6675 456342.5667 329147.4631 490699.5595 501598074.3 442896706.3 433756953 39647287.8 102830582.8 119668968.9 74484268.45 996657.9207 1186863.736 651341.4428 976498.5688 92643594.95 126425287 104611055.8 103115804 301313165.4 333156052.9 330046920.9 401070031.6 121622908.4 86552555 83820805.89 74707278.29 38644478.77 120657085.8 1180011.635 973211.0812 565371.6261 724943.1283 516654.9971 95005766 98402865.77 89520490.39 110618288.8 88029965.37 ascorbic acid 2-sulfate 69280.44719 90187.64577 79557.65901 85175.66291 85970.05571 87869.00773 21897179.48 16401083.25 22901815.3 550563.2996 2205883.564 4263355.814 1838599.417 394458537 177164529.2 334256015.7 324297716.7 159691834.6 187954106.6 238477598.4 200824261.9 13499211.11 19493911.55 15629064.4 22737862.88 6190980.889 2893678.423 2406282.482 2720297.614 583211.8164 4143919.895 109475892.4 196052880.1 320131668.2 358099787.8 151002238.9 180052769.9 105116838.9 271456741.8 183293974.7 179731507.6 asparagine 438058.7899 316976.0688 626978.4339 438089.1126 740919.8809 385892.5476 35550865.14 38446107.3 36092338.96 23793587.87 61321802.32 77506372.24 48104731.84 41769171.1 56700690.13 36293640.17 37293005.12 23389284.19 7114959.553 5635615.97 5548656.286 28317401.79 18042483.42 13337543.84 28063092.09 10721444.7 43964018.36 48434598.5 48076151.04 23479992.41 77812335.79 12814983.72 22305826.52 32379876.43 51916047.35 25215417.06 4365414.567 7712381.882 4416419.446 5252354.25 6117608.716 Aspartame 107429.2348 143264.9121 146742.4302 382781.615 155439.1061 137560.4112 14897093.22 14993055.82 14547211.36 949847.0092 3182800.495 5416210.02 2619755.244 1542608.144 1088186.631 1265468.867 1391965.667 4410054.023 1574212.255 1286327.022 1075334.771 11335548.66 13043551.54 13344096.06 17601351.1 7403925.532 3098093.229 3761587.582 3429725.437 1417398.458 6784985.703 186788.4637 1166004.93 726598.1484 768989.9358 1386126.649 579158.9758 855627.1751 927449.173 1216106.187 1323944.387 aspartate 649334.3189 77191.17305 1377368.906 1796451.41 953090.0594 2069213.887 6902801.719 2808108.795 2685114.817 401330106.3 789738671.4 915510770.6 700189398.1 352383972.6 279083701.9 249143025 303046062.9 132617325.8 20688569.56 20120320.07 14931353.93 6044436.549 5480062.189 2391766.724 3622315.326 2554620.828 716484895.5 598644036.3 656573116.2 363260425.9 1067046607 112306108.8 137255865 267912607.5 343952458.3 204316839.6 19920546.27 73926842.72 29060475.48 39448052.84 28541274.21 BETAINE 3982035.485 2631319.799 2414677.711 2882824.395 2590980.335 2909339.324 47773415.17 50316357.78 42514619.55 9386942.724 24981276.82 33969703.79 21645118.43 78540213.27 52399305.54 79586512.51 60636985.63 9730959.98 11191981.33 11293642.24 8785103.679 42778599.14 37445367.99 42961299.19 50529437.2 21188788.15 31402276.03 31508997.75 30454756.31 14367504.8 46178650.95 14319204.06 14933716.11 23885645.71 36815931.29 24060897.6 7369868.973 6142783.621 6664674.943 7186483.962 7280375.437 carnitine 118833.175 190373.7616 184180.6192 153332.2001 177725.1548 177677.7824 3349739.263 4265718.472 4245708.185 756083.2396 1964395.151 3122584.412 2036784.875 8065391.725 3491026.312 5394991.205 4996710.547 617592.1257 381878.2328 456126.0549 338789.3805 4057746.371 3237158.017 4116286.474 5247669.547 1154986.137 3098049.104 2073439.515 2625264.582 932334.791 4791576.163 1132968.789 3316617.953 7565196.196 10751025.77 4903614.376 633746.6492 757090.7717 746337.6261 933182.3719 643723.9084 Cholesterol sulfate 86032.53657 199905.4556 66344.99379 514308.544 115047.1418 106791.4849 173744.7846 205038.6505 192127.9621 284674.5254 420478.9456 553293.6831 810437.436 1206861.746 1378274.846 943826.4532 1391934.135 13290078.15 7854007.256 2713721.968 6960280.727 250546.6413 147229.5315 187037.608 373636.2461 229745.1041 1076627.716 832441.1626 258912.2045 1054521.149 318645.9043 1997541.581 1318905.879 1226439.625 1785341.266 1633463.003 5920462.395 4282407.48 5601987.471 6160937.489 6912800.615 Cholic acid 52158.87765 99290.60148 34901.84557 205505.0559 49734.30529 73483.77177 1349238.691 237241.8679 605633.8042 74256.17749 227019.408 248248.0493 148628.199 173788252.6 60370988.56 31658054.8 79964085.62 3006953426 20764247.11 99010358.88 8458209.593 124029.3919 438873.0625 472420.1106 769591.2182 172812.2469 90287.29023 174176.7452 482282.4438 854499.7647 854182.2952 9058370.092 20763785.03 67726497.53 113659104.6 49156407.91 4018683.632 17874034.86 19879445.48 27339653.08 20634898.44 CIS-4-HYDROXY-D-PROLINE 3289393.703 2410564.884 2900477.865 590915.7019 2966273.798 2191149.118 7584876.866 8856954.86 8623572.82 5289311.29 12184567.17 19688048.76 13152932.06 4183474.12 24633745.07 8953234.505 7643923.505 5560608.486 4989966.174 4171998.601 5218368.021 8527972.145 9365068.186 8257998.544 7033501.4 4627782.765 15714303.56 14802953.62 18630322.87 7578756.678 32487120.55 4220091.859 3004773.85 4876734.801 7138400.859 5760795.607 4379550.326 6762371.495 4602719.931 4875254.525 4849452.713 citrate/iso-citrate 58878965.77 111361046 87866433.02 92129132.55 90464258.6 106922776.3 3708038611 3618667268 3837893897 282725869.8 901484532 1435545146 1086854328 1167575902 235871575.4 1200786070 783885880.3 1893062758 2084590967 1993805180 2060587588 4026604588 3728097108 3964900674 4257136603 2250037348 1199209212 1192581035 1369905213 450313530.1 2063122633 201157111.1 893769509.8 1144548008 1431330375 726603570.6 1751813142 2024896257 2000490023 1935077450 1575158854 citrulline 69832.14232 80453.03494 93644.6301 81060.34325 96070.50451 85418.40383 15942807.66 17548826.72 16628402.79 1034839.403 3079477.753 4434059.792 2567755.22 7709282.222 6995524.538 5266625.187 8820516.858 28017921.02 20644740.99 17460508.76 19768643.36 12562603.13 16255431.27 12459163.76 14220836.13 5001759.59 3123515.497 2417627.684 3083226.955 1066690.722 4894697.934 1646012.03 5675646.352 8328992.463 9422412.06 5906065.082 11243738.93 20712967.66 16387649.38 17257121.43 18108020.12 CMP 160746.8638 246179.6504 212194.0683 240691.3401 187732.3936 233262.3291 914111.0059 379178.9109 563999.3471 9780661.304 21501560.07 43095473.79 32759609.57 32965831.55 7707057.303 26854428.53 24984748.98 1898884.817 204811.4069 234224.9793 407562.1702 443265.3319 781516.7638 870776.3851 296845.7288 465177.3516 30349847.04 26002099.3 30518489.34 15604242.98 64376634.05 8044401.038 22915682.82 49341426.59 57628186.15 23848148.22 198283.7436 762361.4764 326975.9164 1376568.862 576951.1426 Corticosterone 127884.3109 344134.7179 107976.2987 1021412.182 196508.8142 184982.0393 1601855.339 722341.1577 830208.8822 55968.96789 544485.1571 496416.9788 437047.1323 4576087.829 8607825.045 7633017.723 16046932.45 3094831.531 55476993.13 8788707.567 44522632.26 7150730.506 6775416.866 6027573.708 4728952.841 1377697.789 3053806.143 3233590.738 2835585.843 1174370.573 4209503.698 13499062.89 23872831.93 52384088.08 54690811 27680626.33 94328588.4 160403015.2 187083835.9 119186295.7 87203983.73 creatine 133112.9784 178954.5187 196065.2974 190147.9806 205612.213 189236.5598 83731347.48 83595723.45 94746340.68 14267934.39 43359247.32 74466401.33 47796706.92 103031249 47357503.36 67556008.1 62678992.01 174008943 27936944.37 53967049.56 46496521.31 81570257.21 83135647.03 84672132.24 94000053.27 36395701.53 64945376.12 37935062.61 55222192.78 16239625.05 132194942.5 27987542.27 62038110.52 112352536.9 137575752.2 71360005.51 46741333.2 138966761.4 54534173.12 82420747.99 79209487.58 creatinine 10293308.8 15557951.07 5134756.821 16956173.67 6621132.913 5134181.3 27283005.76 44483960.91 33916731.7 9994994.364 21344086.27 13091455.15 17086729.35 27990758.97 15570851.34 29678235.1 28096203.07 36764314.87 23906856.2 24041734.49 28216165.13 22197314.61 39001583.45 36662054.83 37145472.18 29188703.98 8300883.312 10659995.71 9881484.296 9277869.555 18254311.11 10673606.41 14926717.97 21568761.67 24060458.2 14637956.24 18855307.65 23774332.28 16383165.25 20457858.84 23092955.81 Cysteine-glutathione disulfide 308898.0196 521154.1782 469639.5373 532322.161 518731.3356 488069.5573 15034856.06 16429602.74 15287203.5 16207243.63 21296838.17 15965197.15 15723223.48 2950806.088 2037568.467 2302161.334 2218389.078 52806394.03 42841532.31 67986011.34 35493364.37 7480121.725 12977116.22 12362650 12265011.02 4873836.33 16159623.08 21432016.09 13025069.92 14407554.16 8586865.381 1293342.639 6044619.292 2397119.801 5205676.383 3825629.349 38573336.18 50748585.86 51066217 55695123.83 61826512.23 cytidine 94640.37574 133509.4586 112926.0765 154741.9986 118821.4824 116967.8435 84207132.6 43926754.81 43860258.9 33625800.97 43205484.17 48352709.79 34840565.46 10230779.93 10248678.26 7353673.633 6165966.597 12962913.48 5223221.558 4874101.117 4553153.55 122227682.2 107480486.4 37170614.59 45049519.68 17032441.58 75847768.99 52134246.49 39392220 18023049.69 77546508.63 3230230.74 4785009.87 13110450.09 12637987.34 5532227.659 5318705.868 11428551.83 7283560.442 9819145.142 9901599.637 dCytidine 118794.618 216890.4396 109391.4439 291962.3124 124771.9778 113455.5526 5525104.422 3830918.922 614974.7664 3629680.588 2303199.573 3108011.798 982605.4292 1619789.981 263563.6661 875647.0928 743114.7667 4666137.972 3554299.299 4201419.63 4826261.615 3687272.066 766633.6292 320368.7289 2722407.057 267129.3295 1949866.665 8447698.151 4013803.875 1109690.19 6140915.304 466384.6709 514185.035 1268707.08 954653.1489 695452.8294 3880505.286 4013725.814 4053558.857 5189024.62 3862883.043 epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 134741.445 239656.6832 187679.7852 218433.9939 178153.1229 214544.6172 7473786.916 7435939.278 6592164.821 350876.2051 844650.0019 12017603.92 713004.926 4309173.933 1014902.291 3071041.124 3200022.542 1271599.364 1062330.216 781433.0088 1409418.396 4711764.631 6107696.741 6388199.035 9039539.065 3172070.939 2620406.387 691692.0622 947852.4008 589294.0256 1841422.473 1084008.716 1578435.135 2514774.239 2695272.144 1919311.249 791664.1988 539537.7991 947231.8121 1155743.258 1263628.176 Erythrose 470912.199 889366.3457 1419301.222 740177.1153 1168977.542 1329918.633 2696535.964 2342848.305 351533.9315 1294704.228 4064713.36 6423259.969 3674490.733 9510637.645 4985578.258 8119453.974 9486581.043 1852555.229 2579468.522 2460465.961 2477404.976 2026143.321 206560.6087 1662444.344 1980991.371 1032312.969 4257456.364 4744394.523 4776290.605 1531822.003 4994130.014 3793133.293 6431055.249 8631451.118 7363973.755 4152742.426 2040032.579 2538841.853 2387804.666 1631745.762 1826892.292 Ethopabate 132534.4212 555027.6212 60839.77472 481304.732 339372.5704 134949.2804 11639556.08 11637723.89 12876324.69 907815.9236 3578667.121 4056494.106 2907270.212 15978171 12640220.28 6917519.154 8029936.704 3650373.141 3390830.104 1413192.022 907603.2942 11428835.04 17297204.72 19907801.74 18017652.29 5968917.294 3569073.362 3419684.177 3217021.284 1186191.67 4561355.083 7654018.064 9107898.441 7898951.624 15559014.48 9861568.925 3357443.027 1402551.276 3605887.597 1714504.664 4749486.141 "Fructose 1,6-bisphosphate" 68960.63305 77805.09167 71542.7354 76389.31253 76884.14284 79746.55919 371003.752 406951.0045 467336.0215 22927708.03 44351118.69 49222118.43 28799386.13 35591770.61 44161804.45 15292093.91 17828966.46 3182999.916 206654.1824 220730.0831 678586.5045 440293.9352 428964.453 502518.0266 453617.7066 250174.3937 61570981.46 8104589.397 12880187.7 4073297.438 35216727.1 2011657.876 15790794.2 21774698.45 34947033.81 6601853.835 195011.7794 8639878.176 236623.7673 1150643.819 1698013.12 FRUCTOSE 6-PHOSPHATE/glucose-1-phosphate 227187.1412 344970.8078 327116.9743 377812.8695 264774.9302 322867.689 1306243.047 1235664.319 693069.4228 10006188.27 20197940.28 39687403.9 21637372.92 279612300.3 122859295.2 192414379.8 192944144.7 23451787.31 2615496.009 9370915.819 4564415.247 588145.2586 835195.4281 1011040.766 714659.6118 332453.486 58424090.4 12093045.72 16579801.93 5583831.607 33783195.14 33225353.4 92621634.82 192890500.1 223717583.9 45474369.77 2492503.34 8292409.595 4166649.366 5814576.288 7183943.991 Fucose 105501.7326 221690.4715 166483.4181 243306.5395 114953.4279 165121.6664 32553345.92 40840868.12 39409346.79 6877953.97 21074691.63 37012538.4 17785670.97 97716616.64 40034324.61 83462461.07 67778541.84 28154410.4 34927945.44 35438341.81 31380426.18 30766685.97 33221350.21 39443673.45 40790118.81 19032194.03 22272252.62 21198169.49 28468028.88 9294991.459 47448001.95 22144488.41 31660149.08 89451119.43 98547926.22 43927172.46 27355127.4 33427295.68 38552886.23 37278349.47 35616745.2 fumarate 191392.1473 3663800.004 3946241.602 3517040.354 3939859.651 397872.9776 33199413.02 29629962.21 30955921.56 47257028.04 101704592.9 119685124.5 102734627.4 350819972.8 230078132.3 254713842.8 266179643 121416855.3 37057795.55 28380827.38 38041045.38 26207012.26 30515380.23 25297288.04 27293650.65 13189688.76 109641128.3 101512157 118798561.9 51274595.95 156111679.1 70423501.41 200871326.5 324227554.6 330898895 217399217.1 69350749.82 116044076.9 45759176.13 42339338.09 76446845.19 GALACTURONATE 372959.4837 2350035.299 1382894.854 1387509.468 1267979.939 2336283.641 17799385.33 19552378.7 19888226.1 1899747.589 3867200.448 6678099.306 4174668.853 54880504.37 33170841.62 38248896.25 39051331.29 9557449.037 3565336.239 6184933.891 3966909.85 16468269.09 27160848.64 18326698.56 19206199.23 11178270.04 3127452.847 5612371.642 2953156.012 2784607.528 8097599.105 20230849.65 19786178.53 46718964.46 54714284 28673359.99 3644071.12 4234793.667 3014183.276 4050253.932 1844443.544 gamma-Glu-gln 72619.97645 112654.9071 98726.74382 105173.3434 105153.5113 102273.1742 90916256.2 91043103.91 97831501.66 3605743.682 8713056.242 16038009.79 6987265.275 901812.8578 419620.3645 386620.7999 1016542.552 4460885.821 8914676.637 8152728.638 9358798.151 56160822.34 63607423.91 61091761.91 81554382.25 34616153.62 11363485.77 9412251.459 9372846.79 5546171.999 10630823.26 315826.4811 2241716.618 554390.9334 596410.7398 511577.6615 1957971.819 366227.3904 4573102.976 5414534.88 3945799.29 GDP 67316.70676 87631.29498 77302.61306 82761.37577 83533.25166 77361.35202 318937.2917 349839.7268 401750.3441 1622065.604 23499305.57 29283686.92 27153348.71 21736818.43 934198.7947 20527889.23 12371174.42 279593.424 172328.3745 189752.9459 203866.4577 378503.3291 368763.8201 366010.1109 389957.2498 215065.0583 9388096.079 22064002.52 27806566.62 5464074.387 43502176.18 2120827.471 13110793.26 17113976.68 21947417.86 13269016.15 161781.2146 178579.0468 179698.2729 160455.4636 168627.4449 GLUCONATE 171696.1328 181796.2119 215468.7282 269983.2864 228094.3613 198052.9433 227694634.4 245399114.9 224879264.1 60846991.6 176863842.1 278121168.5 181925442 4714615878 3161757915 3551206516 3219004928 266108631.8 266589941.1 242015352.6 183998352.7 92387082.72 200453806.4 188245561.2 207015777.4 75936247.74 218511289.1 209656994.3 223214297.1 83209022.5 414816530.5 1826649730 1931759167 3209000614 3970786794 2017750060 255141461.4 98462664.09 193090156.1 148190032 159761492.5 GLUCOSAMINE 6-PHOSPHATE 112789.9208 170057.4584 142231.8961 173950.4825 141331.5977 163251.8 357797.5377 388150.2697 463222.5163 861163.6656 3389595.051 4128093.125 3247108.655 37966656.46 17809948.64 29976561.86 36104363.55 500031.9844 213681.2003 256137.9216 335561.3726 338772.2922 291542.4284 224705.4974 415677.3138 238874.8725 3163841.666 3550891.5 3428954.716 1357392.991 5224243.805 9483836.507 12003559.06 25476810.89 30933197.86 13979272.32 446407.6482 661950.2624 402345.9683 543649.5825 665006.1455 glucose 471235.474 1118878.939 734220.2691 398958.5622 1380749.512 1073716.906 26113088.36 49529434.96 38601650.38 3704792.347 2953928.159 15712060.74 4536262.717 661745788.6 756436585.6 712178217.4 761551339.6 99649204.39 130906133.9 147005597.3 121565276 7653620.975 10054563.02 11182791.42 19708705.47 10884949.76 2893778.356 4648645.743 2781346.775 1716525.519 5166211.493 250570691.2 415443978.4 620039312.7 833445302.6 328330802.8 97399467.4 40906104.05 124758456.3 107893037.5 98290560.26 Glucose 6-phosphate/GALACTOSE-1-PHOSPHATE 308202.8327 503027.9831 468582.5954 531124.1495 473754.8806 486971.138 1592991.43 999309.2969 1401700.018 14077489.26 11766928.47 27992593.23 11836953.52 393418588.2 107830234.5 212015900.6 224976155.6 34898948.36 1650274.25 14097979.01 7308544.301 1037077.503 917911.1434 614702.9779 1146280.137 493606.526 72878695.63 3692381.276 6881262.759 1797295.259 18190226.68 9607163.97 101175293.7 219556537.4 304910059.7 39083744.13 7584023.861 15133689.56 10110862.85 6989224.367 11087443.15 GLUCURONATE 219379.5062 872317.3791 503375.2239 533528.303 448249.1697 588109.5992 1989713.635 2784404.824 1970515.272 2181110.637 2871264.784 4959106.68 2615874.041 31631715.99 24305030.02 29509707.04 29005398.15 2155882.377 2038043.374 2253308.412 1952961.442 2973615.86 2941234.588 2034962.72 2311491.674 1569859.799 2912229.309 4992593.409 2104361.994 2499911.176 2339157.994 15889639.95 13769941.16 25174707 25480412.8 16602484.46 2175941.512 1494932.46 2116033.513 1900781.697 1325199.205 glutamate 3459982.94 1319104.764 2255879.03 3116522.857 2301426.739 3092573.709 25728757.35 22398302.37 20098427.41 775149368 1792569223 2348174362 1854117955 1039975316 790429151.8 1001963941 961764770.7 286215610.6 41268382.01 54698459.39 47080193.2 24178449.24 21939247.36 18985413.05 14327682.9 14863310.49 1853726691 1437984062 1731986428 797401617.6 3260315848 323932034.5 444711786.2 767931780.6 1335981102 772849588.6 70740984.63 191258087.7 76531478.85 115387936.6 112078139.3 glutamine 2739075.073 2133476.947 3726248.991 4544829.894 3303833.156 4479946.019 803974602.3 828448012.2 865615538.5 172553715.4 440393132 508079553.1 401024906.6 1786409542 1312353693 1497186397 1869843941 519271779.4 389051738.2 337678234.1 388923239 591117123.1 799800938.4 760710424.4 761606426.6 309494920.8 355565544.4 375541759.5 454439386.1 191296065.6 731403063.3 688286198.3 834960316.4 1373504961 1739274999 927033013.6 269992698.6 415494422.2 337525158.3 332460054.8 414347776.7 Glycerol 3-Phosphate 63187.61329 81733.54354 84054.35855 85025.33495 87835.09662 80699.02742 48371606.2 58175652.29 45993614.82 11359499.25 46705491.59 75191090.84 37420965.77 1090170327 445323829.3 766804191.8 1035724380 249122762.5 20358882.42 22140456.08 21052638.9 43708670.11 53377757.48 39159508.84 42640688.72 23113462.11 32775505.91 62681601.36 42924370.93 19189879.39 87864588.95 586801773.2 333941598.4 777268360.6 1343373460 724168435.3 36716279.11 171006717.6 26067021.32 50070127.97 58714531.7 Glycerophosphocholine 102425.7509 144226.0498 149335.7489 454721.5839 155351.9893 238201.2791 542607.031 1385793.687 406826.1157 2040127.268 11919127.84 17829162.48 13498032.01 23453404.06 6636844.111 21957460.92 21215076.29 4494162.144 1611250.637 978097.4575 1101354.227 963941.7605 412671.3427 1177704.191 508783.7203 724590.1385 9096321.278 8598619.239 11049654.93 4163151.865 20321936.9 6952089.458 6882621.203 17016676.13 20040050.94 10012351.06 2135956.641 3639668.123 1656226.585 2961910.428 3473688.967 GSH 138161.4633 144193.2528 211652.0826 168105.0147 222359.0395 174803.6213 611427.0098 587890.2044 733369.8176 145772471.3 915440589.2 1089616511 888877113.6 9536201906 4652544525 7111984244 6893908485 473332.0608 142168.6026 680906.6947 200987.538 197488.9652 517327.2115 588044.6895 475762.2255 510547.4408 951118401.2 946673924.8 1135769199 320385828.4 1447706440 2504645252 3136376320 7577246043 7944693318 3294772286 164352.8619 181863.9593 194966.6556 241626.0491 180647.1722 GSSG 80388.22257 108347.1556 100779.1587 266080.7121 104447.9063 214469.6698 2870583.506 3447799.76 2868686.102 49547225.45 102231770.7 122401376.7 105797071.7 679204251.7 358530009.8 518567908.3 449917530.5 115826509.5 13442642 111667623.1 15348191.47 2201593.574 3076722.712 2353335.211 2269580.758 1972135.401 91535774.46 147464772.7 129295250.3 61232588.93 174710154 81372852.93 430457726.3 462651920.6 658572980.7 490917177.9 20014795.56 46792566.58 25728325.19 40321809.97 32102732.49 guanosine 97535.16826 126170.9622 121778.7555 132202.145 125446.834 107261.5787 4388452.693 2473114.945 1566188.048 2915726.273 6762947.467 7354470.034 4478273.612 104438288.9 117158087.8 61093675.36 55273526.59 4662414.555 2427199.088 3858109.387 3865233.067 3524510.694 4550117.021 1048144.013 2002925.985 979261.5686 10872111.01 8100914.86 5661502.958 2085678.294 10611177.37 17671046.97 22820316.72 45086022.97 78066690.33 23404240.83 160241.94 2085740.058 1194713.05 1450158.429 1070846.155 GUANOSINE DIPHOSPHATE MANNOSE 41918.71605 43459.29647 44329.37738 43405.07795 43941.48023 41989.40636 164378.1044 190896.1963 189833.2084 328796.1673 2396310.259 3087325.252 2322343.504 16238154.36 2990861.969 11599306.67 8874198.865 887755.8358 125405.7645 120729.7509 151710.5409 211100.4562 201733.4546 214774.0982 201237.378 134516.598 1398436.216 2633393.272 2521954.415 916132.4056 3732883.637 3021160.141 6123758.607 9615577.971 12920982.01 5097371.963 129462.7654 306404.6929 131668.9404 455084.4063 138733.5999 histidine 2012077.695 923537.7862 467474.6888 799967.8144 520845.7869 752309.6594 219295001.8 242996061.6 263437091.5 56717705.48 156346311.9 260130925.3 148896296.2 1048968421 708370745.7 684399275 926337298.6 114097415.9 56894098.09 44964101.31 54158977.34 81197006.9 157125990.2 219889240 238535351.7 96798874.42 135611691.3 117799205.3 160584026.2 60802557.99 272942362.1 165918697.6 349606485.9 682665241.9 968032622.9 591622990.6 40310206.48 40846132.17 49455425.06 56915053.72 73868868.47 Homo-L-arginine 66059.76311 75053.90836 77789.64146 77721.86056 75488.50077 75637.81155 56377107.05 59668949.5 64324621.75 2353242.252 7800745.486 10974019.76 7292406.827 12307512.35 6133507.623 9771960.937 10651481.08 9813208.721 11883772.87 10434369.88 10603168.64 39629594.09 48496127.99 64282289.93 69858163.34 16484920.88 7575450.889 7864429.718 9613673.954 3857234.432 11717929.94 2621039.934 5820982.195 9307679.381 12202400.02 6930758.707 7219859.143 12135336.03 10514591.95 11645709.11 6967872.847 Homovanillic acid 180969.1127 383212.7487 250644.4001 540898.3027 291138.2624 209522.7375 169763943.5 137836200.7 129642335.7 6065067.722 20515777.41 39138760.74 21023534.48 64950533.31 20851699.43 32011626.43 40667571.39 50439570.88 15653317.66 13773162.14 13431325.85 149443245 197993095.8 204107811.2 199785519.6 79416447.49 26183558.85 30695423.59 34563923.75 10177937.88 59399842.23 41311955.4 43740168.88 51578490.52 99193211.07 48563568.05 23499331.41 12397717.78 19545469.71 18657857.13 30365593.77 hydroxyacetone phosphate 77578.6677 106001.7231 96861.81685 107669.3945 99779.37623 90042.56192 54137816.41 51579922.31 45146807.46 1922082.129 2808823.873 7598403.855 2443676.217 7332394.71 7588247.335 9031286.669 10404463.65 714689.5236 8655047.31 6760606.616 6078621.493 50660791.95 45978111.85 46158939.86 65043089.61 21382852.65 8773060.74 3808346.094 2963839.502 1273908.102 7806353.129 2177689.555 3795564.093 5303215.97 4431988.226 5720159.673 5860486.885 4968204.846 7920023.503 6280251.468 7782770.306 hydroxyproline/5-aminolevulinic acid 2393635.874 1044197.366 902546.8256 718975.5347 890520.8511 948593.4431 32520225.13 36373101.29 32225058.15 13189041.93 38737710.3 62249988.38 36673807.12 16140345.08 11354744.35 16615319.9 13716705.82 15262019.01 11472195.38 11418993.79 10503292.08 30126467.25 38902542.83 34431172.88 34539114.37 14171920.87 51231944.93 41552409.84 52217912.83 17430436.73 95391544.83 8127558.24 8596946.187 16297059.22 18136428.31 9541075.028 7294317.435 11395726.75 8244123.1 9512877.954 6633833.622 hypoxanthine 127770.6524 233278.5224 117656.9813 357470.7562 134199.6572 122028.1711 195384607.9 113381362.6 108142190.4 144718832.7 183989931.1 167707357.3 130391280.4 1245569240 1673026758 772515942 780848713.6 396122765.2 141720869.7 89279653.48 50725669.43 234172809.1 218840832.9 87270552.81 94266939.54 44415444.6 439037070.5 236988419 159411311.7 74057437.44 296081393 262407533.9 379244418.1 703130918.7 1166234877 431264563.4 106417881.1 311981285.3 45223372.66 86254870.86 104591547.9 indolelactate 195329.0662 303275.6693 149533.3677 600954.3856 187884.7894 247566.6929 37193581.34 29744273.76 31284381.31 1524892.778 4926471.43 8526010.198 4938433.141 8320271.469 2412596.147 5099310.712 4943405.928 29459844.4 23606186.52 20994832.08 20729821.46 27430948.83 31667197.39 37284264.59 37834553.58 12941652.5 7517926.822 6842423.501 7116361.282 2473946.431 11391578.25 3252402.262 3818760.841 5399215.886 9907665.468 6129772.581 22489325.06 23950820.66 29100956.54 25360574.48 34006093.06 INDOXYL SULFATE 158086.9456 257733.1034 110840.8824 497021.4605 141026.9509 199966.7819 25882992.69 18228270.17 21211483.53 1815537.827 4710649.293 27554234.4 6805471.578 86693023.88 60781792.42 62990902.18 48145725.35 66433265.27 330903334.8 156826584.3 141413620.7 11516304.13 32361284.77 33420023.75 28980170.17 13294278.93 9835579.174 17664531.97 15541183.98 5515862.485 22082651.49 27101246.45 248216104.9 362804593 512657437.6 299619665.6 107649569.2 1340438163 1677404013 1498994596 1614927754 inosine 199332.0588 270736.2124 244065.8862 275473.2528 249360.3089 244616.2906 25238755.06 17714278.4 18120260.49 38344024.38 53239976.44 55488371.21 31245323.87 3350246616 3310863381 2443523196 2480423331 168504080.5 34834933.08 58301781.21 49862548.16 25064988.82 26280197.79 13016350.77 12284697.96 6379905.439 136756012 64018315.53 46151407.79 16081362.11 94757306.04 905114365.8 920702861 1836084782 2839276551 1080339545 31699197.26 203557419.7 19590007.73 75696810.65 49620868.53 Isethionic acid 48544.89581 91710.1403 54429.15084 81559.03311 59307.8214 57074.20364 78116736.31 87378348.8 82541116.65 12291541.14 32696705.4 64168560.75 37343421.59 643462432 192966785.1 539925161.2 612316470.2 74882481.45 56451464.26 108425115.5 75053429.06 70752559.05 94787148.39 80597400.35 85874024.16 37875358.85 56173866.49 50960361.04 52962125.72 18438057.34 79887146.87 236068550.7 274197816.5 619086198.3 681129230 327669056.1 72966960.31 78042243.99 98846163.16 79877812.52 78686508.6 Isethionic acid (2) 49064.40887 73161.25704 65850.06432 66368.52773 69464.36347 62990.90757 82389790.69 91840631.67 86430708.3 83012.53672 50882.7905 624847.9004 58697.6177 12564336.7 1580095.517 13280272.15 4384204.719 2653947.261 906403.9973 3369792.698 1239443.725 73877727.95 100074470.7 84392739.89 89866319.03 39242333.19 548388.9436 162483.0167 179801.5647 38920.62202 405470.1446 2577255.497 1136590.271 10002268.72 2071918.026 3127259.101 1237204.144 2746669.476 1977961.68 1962552.283 2376508.428 isoleucine 7404869.387 4349986.851 4937859.072 5266891.726 5123606.765 5474457.868 338605685.4 279612960.7 262927253.2 55464181.12 164176022.6 242648217.8 141417156.7 605206655.9 354438082.4 413712817.6 506920891 363264548.6 143509492.2 157115248.5 162028005.6 219285992.7 236011704.7 249852978.7 254672088.6 94085671.24 149955389.5 126532252.1 145052760.9 53721481.97 234112398.9 171064383.9 256044427.4 361263681.9 707565383.7 334400032.9 128719923.5 118143625.8 150906187.1 153598885.7 170339951.9 isoleucine/leucine 7963956.344 5895576.443 13567695.23 14390073.28 16243626.47 14482378.24 1441961216 1217646444 1203622114 148765825.8 446848296.4 587762574.5 374183663.2 1242951615 996112608.8 806051651.5 932073275.4 992292541.6 228026161.9 264201899.4 269041742.1 883693657.5 1015645442 1078349046 1232852101 329467654 361254023 358718108.2 383513561.7 158729187.6 616490222.5 289851509.8 454901540.8 734103848 1230278306 689103480.6 213660426.8 218762304.8 280269740 281859402.1 323005895.2 Juniperic acid 157925.384 345789.3363 104962.8007 994099.5892 183478.4908 228550.6867 10732545.44 10252153.73 11729789.37 1220548.352 3891158.926 7812949.659 4436593.47 11354856.02 6385598.284 6100193.778 4778015.775 35329664.86 8917397.832 7326206.205 8051902.68 11583063.66 11529700.81 9355743.955 9352603.276 3969517.197 8436928.946 4504766.566 3437786.242 1584169.049 13174194.76 836425.9859 2046111.93 5706485.586 9270542.954 3137224.654 9145152.148 9914704.267 8485568.469 10313305.45 17363955.14 lactic_acid 80313392.67 100176203.3 77691027.34 82796322.1 78806740.22 94153849.44 9664521004 7577684019 8237933156 1108240383 4374437574 5769379409 3572730851 16474907282 8129913992 10144451661 9581907277 4608754797 3998921448 2629288675 2374463558 9742495304 10083355740 9599520332 9286751042 3149249015 4544436130 4189856321 4854077780 1579503349 7207309262 5752233842 8375476254 13577580650 17240256568 8406129852 4189721998 4545054271 3125863818 3311852774 4013887160 Linoleic acid 139395.5829 305216.9631 180945.4027 778472.8724 161324.4743 175253.634 35407738.3 36862885.37 38969777 10140650.12 44258454.22 83614047.45 44378957.73 1833118935 649975516.8 696696100.2 1008624259 4980261118 298853471.2 2652618591 339276332.6 54348973.99 57386181.38 38642924.37 42432375.54 19307154.01 131842177 76216457.57 17468921.27 15636821.16 130269968.1 129848051.7 220757473.6 882221745.3 1339417380 486516674.6 441947298.3 621677087.5 463602457.8 495480555.6 795125118 lysine 163126.5858 1123685.942 187002.0121 1552519.335 69985.86603 1557551.776 430260109.6 365250278.8 367448746.7 30057324.37 70058158.26 126971221.1 63067483.61 235441308.5 163054072.5 217936364.7 259445319.7 142665867.3 114152811.6 107578251.1 92166449.05 198022531.1 226636806.6 297766170.5 364731818.1 67243574.64 75088908.17 79297190.66 82318514.29 36982327.02 125123088 51771915.32 103363552 225881031.3 318375765.3 128692375.3 74355753.42 122222039 104524139.1 104211689.6 93499765.08 LYXOSE 81621.13913 121707.4714 109544.9305 110407.4208 115557.501 104788.5779 10890298.47 9579299.779 8719541.736 282659.5538 614230.8568 1948011.996 1018217.601 10557015.37 11072769.82 7376941.141 13368162.91 10121759.21 5637649.523 2630273.528 2829559.06 8559282.583 9112398.426 8974916.578 10133031.69 3820525.957 1496840.494 1273650.795 1270203.772 575971.5848 2718839.669 4878292.003 1285072.923 2194320.575 2517638.585 500828.7116 1765485.55 1066280.228 718654.5764 778639.3827 893843.0203 malate 23750604.72 36191286.57 39442836.96 36785115.77 41554786.79 37101442.81 357467109.1 327726278.7 345497433.5 531489467 1033247521 1218302159 1034990275 3226569359 2280730718 2359075280 2557933352 1250941384 389001177.8 313337929.1 364263353.2 376825278.1 342599777.4 296048686.3 309226094.6 153952509.8 1136931013 1035232949 1200831646 536915595.2 1584779423 775790141.9 1922825701 2977819645 3201539052 2009151792 734008616.6 1210618678 504807254.9 469623989.8 794958258.6 MELIBIOSE/TREHALOSE 238236.1843 383247.3327 397132.5908 360597.76 319275.4736 343468.9876 760394.4665 796640.6011 1166885 651860.1781 1024062.809 709333.7509 399034.0409 157794408.6 206213158.8 54502176.39 77146085.61 4807794.757 653534.1629 575333.4289 1313945.241 2785752.381 2045171.322 673005.1467 800492.3205 371236.8837 1578550.676 626697.9495 547246.8031 532648.4288 949641.4544 28115616.67 29040937.75 59886413.53 87341226.97 15256310.18 1280724.079 1018027.661 973989.0323 1009334.333 1270497.685 methionine 82879.43699 120370.3264 96714.24301 127786.5367 105322.31 97498.65757 44118915.56 9042694.446 10928854.82 11229424.12 42611220.25 73559750.71 41211565.19 88295307.22 93600116.96 63209844.15 71672041.34 10823225.36 124200.5541 119786.386 382845.2626 12962099.58 4943483.126 6306372.71 3596096.157 234705.8165 38083469.64 33125669.75 35018690.02 9480615.049 38168238.98 12438374.77 28950721.92 52826412.87 85484686.1 40561284.67 214455.7413 2645631.281 1129993.726 1773438.768 1623192.556 Methionine sulfoxide 633175.6474 749750.9335 780394.4501 724948.4598 715653.0803 625426.7055 91247586.27 159175162.4 149120568.4 6305329.574 3535848.81 5075331.31 4606995.593 1525103.018 1181047.552 1427850.995 985369.6308 44214616.56 26820816.72 24189520.02 30668938.25 47177090.41 87088645.2 95014149.84 101310430.3 17954606.2 2664959.028 1500626.857 1897991.039 4226789.791 3624796.439 387052.3183 451630.8578 496821.5899 761201.051 413367.4697 13531975.91 13036412.72 13506543.65 13282619.79 12285605.9 METHYL GALACTOSIDE 107910.8561 186963.7416 121141.0471 231177.7033 137092.6066 128052.9783 54650953.14 67432118.2 56195534.67 3085658.772 10813335.29 19672924.47 8859959.894 67828581.97 30647467.36 61648500.91 43667312.87 41053471.08 48437794.96 58893856.66 39074060.22 53756501.85 55632462.57 66221402.66 47564604.54 36598528.85 13064135.37 10006845.8 15347018.19 3207099.229 29759247.74 14792182.87 16531444.3 56103751.47 55960215.38 34250324.74 36785562.74 33033812.2 66715290.85 46802467.33 55792486.16 MFCD12546417 88629.80186 173167.0198 66719.35343 544609.5119 97632.44385 113921.3995 76586362.44 59348034.63 58506590.93 4911544.611 7048305.167 18811235.31 10097978.37 82803805.9 24368290.19 58350044.33 35814860.94 94531177.65 146624919.1 137854353.5 65949537.91 75577059.45 75863112.15 54148074.65 77232284.72 20015299.42 18040295 16988558.07 12186149.34 6158156.573 16716890.4 22252958.03 21395296.97 28279737.75 45217989.52 9433695.011 68507685.15 115867842.8 70893358.9 86097786.64 50344515.12 MW_167.02491@RT_4.922 229340.2223 491273.0089 380067.8874 644616.4182 430845.9776 300060.2867 318387094.3 193571812.8 180573962.1 38579631.79 69623413.49 177186602.7 124732146.6 429510405.3 128246358.3 326522476.4 475456866.6 30637731.72 34156467.99 44938905.06 25052482.35 244003935.2 205820339.3 219360951.6 254647231.3 90234497.93 137847446.2 122569869.6 126040682 66107814.5 224917819.2 73404123.64 116659980.5 310373090.5 517575910.1 181720651.5 24769492.99 41895320.99 38268177.27 34626669.84 47635633.01 MW_175.94433@RT_12.248 44001.56092 50284.81719 47626.04279 49753.53771 47933.26734 48992.04268 1600712.133 2159502.778 1057347.26 324228.7532 1988587.336 4157218.884 2054741.027 5106066.517 5053511.892 5546202.913 5100381.946 7757812.819 8730011.667 10116779.66 9422329.917 1278630.092 1918882.053 1464644.421 1968464.274 2520996.138 2042951.989 4120860.678 3645455.659 491486.7936 4905975.535 5008064.706 9293381.671 6878010.55 5189612.641 7375900.139 10747757.81 12525203.84 11828089.05 10984363.79 11896468.87 MW_184.04857@RT_2.279 92371.12325 175839.3738 61809.66355 517953.7705 101029.5638 130136.5912 450882.5884 252698.971 240007.7003 15644718.7 2616363.115 1023898.254 3180130.467 836781.922 175824.571 511919.4627 694558.5686 1992923.383 3016707.061 4168096.911 9952934.892 228845.7873 215252.5539 27114520.83 413461.5786 10763908.7 917968.2364 2244983.732 565976.1285 14644953.41 921421.3681 656009.7744 121201.6627 263853.998 265306.2186 196347.5815 2118623.815 5074983.759 3068712.696 5694463.421 5132622.197 MW_202.02961@RT_2.007 64185.30144 163508.875 50774.74307 452673.3838 89231.63994 95441.63527 26367743.57 16444825.63 22975734.67 2779581.93 3361892.696 20589455.86 3730040.128 113369853.7 16224699.58 95268881.29 68004386.07 237894796.3 245188087.6 483165623.3 441807808.6 14775970.35 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168199239.4 159616105 25437274.48 56288344.34 102723165.1 63309049.71 106689636.2 54001749.53 102621218.7 83109043.28 76343312.56 75034679.9 78590943.52 81252421.15 168355105.8 163245568.3 148748109 165697460.2 92550865.97 68253089.57 59329838.83 77197416.44 30127553.2 114695835.5 34615341.45 51646102.16 90297169.92 108287051.7 53907125.57 70693049.93 85540998.45 83254103.27 76105148.91 68577603.97 myo-inositol 404380.504 828398.17 870258.342 762540.5261 625166.3133 702629.6296 141118954.2 152626818.3 157504171.1 18829400.6 60834735.52 97391917.67 57678881.48 157045793.3 106333910.8 117431220.5 124409530.8 63588354.14 23235132.5 27752819.16 25082930.69 137798753.1 191098455.8 128859497.5 149877293.2 60402224.14 73360659.31 59638892.96 72063224.44 22444376.98 171747862.5 38670276.53 52950064.4 109349845 137216614.9 51780451.72 19034420.56 53142624.6 31374983.33 38572182.96 26296057.6 N-ACETYLASPARAGINE 76440.43309 104446.4653 95440.65977 106089.6686 98315.4127 88721.45698 3221430.507 2777940.137 195204.6509 1102212.046 2173297.218 2500817.032 2092426.074 32533829.62 13971178.35 20452189.25 26876838.5 2803090.855 2133651.228 1669105.056 1919060.091 2572973.06 397927.005 321233.4427 4232804.402 152047.7982 1877745.829 2057299.289 2046776.99 1117913.702 3712383.905 8125173.98 11082618.15 18492621.37 31483086.08 19794268.44 1654225.539 2216666.654 2008624.194 2212383.023 1940963.201 N-acetylglutamine 44126.16026 66931.88215 49967.41779 74262.39239 54601.37488 51034.62452 133852.8459 150909.3504 171736.3325 499879.4634 2086878.691 2621362.707 1853556.887 149973557.7 76423980.28 86762885.79 145487152.6 4704323.827 5938637.014 4287217.951 4932393.331 272184.4141 180224.6568 171955.593 187181.1772 570612.22 2152535.577 1998038.127 2454694.494 555696.7071 4439994.95 58907090.86 74550826.31 146382708.1 184556278.6 90397159.15 6858867.303 4381714.641 5994215.933 5323177.777 7316300.938 N-ACETYLGLYCINE 1252020.786 1067792.882 966652.4939 1182245.888 1460170.762 921245.6551 4567178.767 3432019.202 3912448.549 2095668.202 4655209.224 5491054.227 2940004.564 8885554.923 5472590.291 8771819.414 8697106.701 5422190.792 3578838.297 4785361.35 5002710.2 3914097.581 3275618.795 3430674.154 3467515.535 2677862.09 3057843.864 3882368.515 3679791.967 2375849.582 6117145.391 4221771.972 4084134.972 5059155.183 7401266.745 6703214.537 11205619 2962030.761 5437532.593 2656974.027 3838035.617 N-acetyllysine 166487.3292 249262.5603 230082.8822 245177.7666 239062.2942 244009.6568 4482644.365 5280257.195 5171962.209 1103770.276 2486358.594 2932051.87 2048988.067 11725934.25 4444855.173 8571698.701 8969067.994 3082462.109 2366321.955 2508070.103 2677119.817 3886950.687 6411623.986 5887898.114 5766499.544 1991746.208 1849225.839 3969411.713 2904403.917 904031.1587 3923973.378 2150419.303 3687971.789 8291458.975 10390809.18 6102264.543 1642796.218 1948184.925 2395437.023 2244299.329 1994035.286 N-acetylphenylalanine 107476.6069 204594.4511 61304.49136 610248.6799 107830.2388 151417.8757 5869590.232 2080336.376 4844697.613 207703.7938 586658.1664 1149349.155 733201.7305 18905040.74 4072204.275 10722601.02 11447322.21 1738034.515 11525793.55 11625720.48 10307366.46 4089759.621 4474837.642 4387715.573 4559293.023 403378.7427 762114.4315 865892.4605 500434.3756 329908.1695 1536098.904 6715949.613 6079317.225 9146895.022 17763528.99 11247802.45 5541060.142 4416718.213 12443485.93 10459117.03 16739244.74 N6-METHYLLYSINE 54710.92521 59862.47649 58371.82918 58366.35375 57805.90638 56700.77871 6828941.101 7768701.817 7995505.744 618873.4966 1491569.9 2973726.953 1518006.489 3731888.791 2079358.54 4126624.585 3849835.918 4014333.57 3502656.617 3927987.225 3470226.231 5268077.417 6155031.921 6961814.019 7227965.287 3036992.224 2027506.832 2195905.816 2119024.151 862986.4747 3564845.869 1091620.246 1598284.89 3607719.12 4251471.154 2558492.233 2520484.536 3348795.554 3915342.409 3545723.589 3923657.357 N~2~-Acetyl-L-ornithine 246751.2581 361274.6653 406478.9102 407362.4166 393770.2333 372410.1329 33571797.01 44017918.92 48589551.52 2599817.704 6554234.782 13484826.72 8571893.375 20564557.24 6509696.671 13435678.13 13229353.68 9895507.275 7491355.343 7619111.112 8725544.262 35468486.5 35200823.51 45192304.51 42480346.97 12816748.07 8809914.411 7387534.875 12023312.08 3058248.061 15411984.09 4953322.798 6261008.801 17985657.18 21646138.39 12421373.58 5451829.177 5834233.266 8071346.921 7089031.754 5836988.199 O-phosphoethanolamine 161205.2233 216639.6273 192128.6558 214615.2095 194837.1674 204364.286 10696004.24 13484261.39 9775950.526 86469509.82 216557827.5 323063890.2 220788866.1 174503626 82154201.27 123952349 133663267.5 17921874.72 5770836.677 6440598.18 5606948.166 5172233.203 12166023.13 7982285.282 8535032.769 2157954.062 236599584.6 270117551.3 239099980.2 110056599.8 402240334.2 50712689.81 70843315.1 110096867 155301073.4 98703689.32 7240506.673 20234947.47 8085454.386 13481664.97 11127153.58 Oleic acid 7747987.533 1350398.941 4064680.518 911640.1704 3634113.682 3576779.105 73888109.95 71266258.5 84799297.35 24467478.82 105043405.8 201484952.2 125039795.4 1995923668 925776930 1034098119 1141622373 4079764113 367963178.4 2481119932 484257897.3 99083054.38 109270145.9 76012727.35 73561732.18 26312050.48 289687328.8 145453123.3 46976583.22 34060553.26 316366122.3 247362344.1 405346111.7 1300181137 1544105357 654299573.5 648717782.8 921108207.4 774206944.9 732645892.5 1052777895 OPHTHALMATE 112840.943 151701.1857 166206.1305 175075.1527 192356.803 160417.3546 292594.7234 349818.7784 324561.581 3034235.885 13065761.11 12418850 12379452.99 471502784.3 309154636.8 345355019.7 364481041.7 8524288.186 3813092.897 5548436.162 1795368.781 268581.5217 270533.7361 253778.9795 276929.509 224886.8361 13964140.48 8641755.001 8142803.947 2971733.573 13491517.55 66822371.73 78020716.98 82962849.09 120361066.7 78318259.74 1684873.458 1804605.349 1487430.503 1592538.407 2199273.061 ornithine 89875.04324 81138.13559 67791.999 66378.48703 66605.90331 65638.04009 11817399.19 8838392.623 8628342.499 2305284.791 5058155.816 5549682.214 4163861.528 25328158.79 32705587.27 19596926.45 24211179.47 30736532.78 6378979.776 3870485.907 4609933.029 4827140.033 5716621.648 8491888.577 10010525.24 3432799.502 4541519.512 3472483.721 4105801.46 2564437.921 6038344.755 8856512.558 15125517.86 20251547.54 31146923.58 17155298.76 3194749.896 7967633.804 7269627.985 4680953.376 6793417.288 Ornithine degenerate (RT = 14.706) 64184.39508 94625.94333 72258.18335 74304.7554 73094.38228 72807.71019 86571141.02 77053891.4 73828643.12 5172587.734 14089934.14 17152424.04 10236526.1 1522456.486 1868188.203 1407428.9 1806275.166 17472944.66 22510342.66 18006365.31 18113403.5 50635138.7 56104078.26 55935861 69268430.23 20069501.97 11749216.8 11529924.87 10432318.71 5293776.978 17324385.71 508278.413 694667.914 1516536.656 2462550.45 1077840.488 16121970.7 16828508.73 15580973.24 19024446.99 15116940.22 Ornithine degenerate (RT = 9.874) 73714.95609 84926.39266 98851.46821 85567.46858 101412.2263 90167.84648 18781397.31 19645160.34 18754449.29 905959.4234 2782626.317 3914707.553 2368465.649 6887719.786 6384879.381 4607316.137 7487025.411 33307864.78 24582099.21 19821613.91 24408524.52 13993814.31 17653790.47 13872979.8 15953782.57 6160027.975 2995919.101 2514235.107 2857531.331 1075183.384 4699483.838 1677385.908 5206955.496 7381651.589 8790996.007 5234545.399 13809864.32 24726837.75 20196946.99 20475702.07 21447120.65 orotate 137155.583 1775606.589 203903.8193 237421.6002 181846.5091 614249.9165 353542.9526 1806183.014 595782.9389 40772798.51 70814093.67 103987397.8 103915762.6 29836615.8 17935760.38 14070233.95 15981174.63 8307252.579 14484504.61 12368704.55 10937725.55 1711958.253 342843.4291 205151.9429 1174567.5 649843.3156 129612136.7 128412321.4 147493148.7 39691503.25 100730736.4 25507622.28 36062532.82 65966052.42 53399853.14 21447350.65 12171016.95 15166858.22 12172862.03 11489500.29 12487914.17 p-aminobenzoate 1266150.523 895140.7991 503755.0764 1842767.082 530296.0991 511907.986 2502557.06 4494650.025 3287714.888 735140.3916 3102414.971 2863640.669 2127455.976 25196238.04 9099279.078 16945612.66 12713961.34 7051425.02 2160652.846 2011683.942 2477305.739 917070.7433 3357465.568 3775317.939 4145428.318 1613725.283 2645166.398 2624938.275 2828687.22 833777.7724 3697061.122 3655244.125 7367027.177 12478044.24 12339177.15 3083230.585 2275830.263 1543153.111 2224456.69 2308777.731 998861.8861 palmitate 22272965.97 23354784.58 25709931.34 18490265.62 26787168.92 24807751.72 291140561 349952700.9 379352795.4 61441530.98 140462796 243158462.1 161203371.2 1719162519 908859308.8 1176470280 1191329094 4306409666 553297679 1235161330 649533198.6 385555632.6 430480177.3 339065978.3 343565378.9 165015039.8 310301936.9 210267714.2 94363866.67 83101556.11 351694312.2 320621990.5 577364785.5 1228263625 1680506397 764290814.6 752230125.6 1040478477 873006425.7 802357918.5 1419053776 Palmitoleic acid 7520189.328 287296.3598 3334248.897 732765.375 3607311.568 3679319.067 33936500.68 38610354.84 43958370.48 5576469.255 23720861.29 45759151.32 29462862.95 392155642.1 109928557.1 179253171.7 194434086.9 489701575.5 83090600.79 352236573 104559319 55773188.86 64661015.48 38184895.15 36672349.62 15703373.63 64297644.73 37897932.76 11476342.96 7724685.429 73580033.21 25992657.48 54827642.57 232608064.3 266773949.7 89348186.98 105015298.8 143702256.8 136955934.7 142935838.5 230866599.9 PANTOTHENATE 1194110.553 1532460.708 1806187.877 1113311.362 796249.5964 1478613.414 2522075908 2546213177 3084117377 120839453 276464271.1 540462015.8 339690129.4 142607023.5 87699638.76 78846041.82 105278259.2 105689048.2 32899636.34 42817423.18 38690730.47 2784422627 2860779054 2618175807 2756850166 1553162344 397316560.7 479926017.7 461662779.9 169281030.9 877940500.6 26774087.99 34171537.51 85275544.9 115978181.9 53725038.28 38858618.95 68741009.62 33145673.89 46145973.53 45688226.53 Paraldehyde 212818.7821 443940.255 153237.8026 1397326.881 221594.5046 275553.3873 30600643.7 23855715.88 31254448.45 1012733.906 5052775.46 5706107.61 4154762.393 6939920.959 3457354.273 5787659.544 5579408.532 45902923.3 9638818.763 7092160.979 9114290.75 31432523.37 37147467.66 33165678.93 31489542.41 11420190.23 4519794.699 5918024.316 5377053.777 2472573.914 6736739.012 1999979.537 3031658.116 4759278.932 4698630.351 2806773.584 7364916.091 7459662.549 7079645.86 6631949.557 6418973.883 phenylalanine 1931600.272 1697168.056 1230739.354 4854697.529 1088745.145 1838896.566 780465729.7 731191818.3 739266585.7 89245974.2 254393801.7 361611543.8 227571573.4 694354486.7 480110345.9 393066287 416291406.9 431999674.8 133676584.5 149025180.1 136373105.5 596149701 686802337.9 794953585.6 807452555.4 306001988.2 230509115.6 211503613.2 234283358.1 91492868.6 413618778 155318712.7 213139507.7 377387274.9 666492497.1 324082968.8 131433988.3 124190764.2 158955487.6 157442741.5 206407914.7 phosphocholine 83086.72159 88471.643 114419.3671 189583.7955 203486.9853 379137.2505 3240384.295 3384143.95 2492894.373 33704651.88 94805443.05 121212004.1 96214604.8 94666564.07 71455336.26 77102776.17 64132306.26 4497537.73 777873.1747 1115141.431 1063153.998 2642916.079 2490764.374 3060003.546 2126068.525 1301596.078 124437686.7 96391987.15 117530918.2 48112121.38 191227269 7587403.484 9024810.61 56701822.15 79096844.11 15854571.13 1406406.267 3747629.708 1793560.121 2238108.5 2187934.938 phosphoenolpyruvate 81129.69063 119772.7905 98668.33153 110070.3301 108675.1041 117891.5626 316676.6372 621671.5681 392617.4393 668145.5059 5297736.72 14663331.25 7437531.526 38268013.75 11523212.57 26119895.89 16031521.25 53811894.87 4284376.35 8349685.992 11209349.6 157325.65 348560.9662 318866.7006 557274.8922 129289.9298 2388237.408 6719908.646 10261051.22 2566970.888 15522006.58 4988543.009 19658878.32 29216060.77 37058615.43 12227845.07 31268353.11 100253307.1 22833308.42 39302291.32 48870465.1 Pipecolate 1508299.453 165143.6169 257326.4209 258017.7122 292865.4841 153705.3647 2942119.478 4008678.141 3804841.585 442000.7917 1748838.458 2385778.531 1363179.099 15538066.42 7843374.385 10117641.89 11257843.88 3216243.533 189980.8714 2410054.773 2114482.54 472858.4928 4069453.832 3640614.387 4119058.62 1581803.598 1474784.467 1370912.499 1924428.623 654861.2509 3631181.852 5009511.663 7250243.037 12694784.91 15153910.58 6459758.134 1758453.985 1934861.485 1641889.092 1920690.112 1597996.917 Pregabalin 130613.15 209245.5803 202438.5095 185576.3709 195343.1127 195291.0443 3792331.122 4416410.811 4162188.641 779563.2265 2505551.34 4308915.619 2534086.419 5255226.223 1843060.433 3547283.506 3107186.431 2691923.71 1157401.164 1478773.901 1085178.752 4170203.483 4633334.172 2098374.613 5635869.605 2005919.936 3026128.361 3010493.109 2421208.118 1109778.573 5933129.55 1278832.848 2679274.19 3619122.401 6646560.319 3652712.884 1153001.494 2839491.458 1184948.361 1855545.026 2113897.582 proline 4807810.094 3424566.791 1066578.46 3749404.121 1307861.287 2492378.607 261980411.9 269802869.7 243265468.5 54213994.96 169699030.4 230001652.1 132524933.3 193040560.8 148267671.3 129983798.9 145698611.3 84711908.6 39266720.53 34282041.77 40772288.48 161971709.7 228723181.2 271613231.2 273245385.3 75427847.05 140162321.8 133821626 180778134.2 68940713.62 289570645.4 57994639.42 83865466.16 128743461.8 215679217.8 101331650.9 25490732.9 28590571.66 27099058.29 26591561.98 27304620.01 pseudouridine 990273.751 1155997.277 1115954.355 566223.545 1013450.741 1488972.843 56312221.85 51062905.21 58202802.12 7660936.763 17003229.84 30722459.57 22659144.79 30347231.51 12081401.52 22208827.08 21531552.43 15884775.04 11989268.27 15674198.88 16464370.93 48899148.25 43665737.81 45316260.03 43902909.25 20021778.47 22173633.75 21512946.34 24077909.66 8720449.324 34573894.38 6603851.149 11407334.98 19938535.87 21567990.4 12649824.84 10953980.41 12954147.79 13917608.7 11918550.63 13491002.78 Pyridoxal 766335.6964 1735233.239 248944.9963 1656030.992 286330.7039 155593.0333 26319408.57 20855595.18 26790226.77 295328.4981 849620.6653 1264286.668 274644.9649 2399492.633 1553911.359 759684.9439 1152389.221 2660541.38 1088886.27 927822.7421 1580999.767 3306735.645 21287940.2 22479202.21 18632582.06 8758302.942 1266439.795 942500.9069 801699.2977 54722.34077 1944857.194 2406428.384 174649.3496 747704.7618 1564156.762 538018.6032 1648861.03 958521.4443 1594425.414 747322.5492 1164403.514 Pyroglutamic Acid 31816994.44 21838311.12 26368320.51 25943996.25 24234820.8 26103484.15 45425661.36 52925503.65 61846879.54 120491665.9 291084529.3 435333101.4 303763880.4 336535030.2 172199148.8 331847668.1 311019078.9 99049775.56 51890273.46 20685588.18 38873521.46 64526336.83 64168511.19 58139225.09 75211219.83 41208799.45 333909960 266476338.4 330155270.6 128605493.3 542186909.6 91754634.06 132761746.4 343321019.9 445209370.7 166467192.1 25503865.66 68957251.92 171477746 92155167.68 60645361.99 Pyroglutamic Acid (2) 20196744.81 12572038.78 16135812.46 15143213.73 14880151.96 15996551.9 89205431.7 46072971.66 82727781.32 19861856.94 45535267.52 68245190.61 43640047.41 170129527.5 113854563.1 208827006.4 232501961 80075476.37 102913152.2 63754967.85 58861088.39 92675116.41 121780507 107882961 52298747.31 75685645.03 47485474.19 52331253.02 59889673.84 23991696.85 83832357.38 69161385.79 106943014.5 216459818.3 278619326.8 100575895.3 39472577.33 72286361.87 56743544.34 58498285.69 61206918.31 quinolinic_acid 74511.38038 102039.8398 101298.1045 140839.6379 108042.1707 97744.9933 64719777.82 46583720.13 59334458.48 3382710.291 10251188.3 17424597.91 9878259.042 1217473.418 662169.9789 1538822.293 1289652.367 1201431.33 964024.6862 1020545.92 967696.9772 39237710.42 33627356.7 45790114.9 71022588.68 18376642.59 12939195.87 11369297.42 12305143.29 8490683.053 17067176.04 271495.1567 631864.3007 274516.9798 316452.8468 1166337.578 740483.7756 837768.9159 825898.022 384721.4226 716215.1657 Retinyl acetate 140713.41 313735.9178 99143.92243 782924.258 171454.5323 176910.4584 234207575.8 284202723.1 278275358.9 5220272.959 42943706.62 93473287.59 50296228.72 878409525.9 352323890.9 475724001.4 475034877.3 1190607759 61316530.68 793499316.7 66162969.41 107149032.3 454865690.4 285288404.9 249818141.5 109876165.1 87683684.61 118086778.6 21609930.67 15934311.93 115799926 75978578.03 159955148.1 516477580.8 754758725.7 322331138.3 70253679.64 125121724 98404176.34 97696723.7 146531561.3 Ribose 1-phosphate 61518.54258 77445.68674 79644.74852 80564.78613 81805.12094 79909.2674 265156.9815 195383.5298 141164.6842 1822420.034 5969926.975 2056044.551 4788346.736 20518557.75 110431258.5 26258774.15 29737362 16035506.98 6962033.245 14350490.56 14315500.9 449443.1499 550148.1243 319233.9303 468202.7516 116599.515 8469664.555 7772877.425 3009665.852 2177139.77 708148.7516 164559482.3 137675578 13959846.65 20102175.79 83371101.42 7380202.064 25733243.15 11458058.98 23565837.74 13260567.44 sarcosine 5197551.202 3325699.126 3973579.629 2194971.492 2776114.846 1794937.655 15465949.77 10268445.76 10893152.01 8008295.783 4489462.885 4390058.345 5038305.034 30197949.86 28476668.4 23551452.45 22558884.91 12033457.05 19090346.74 12599272.64 12354499.54 11322144.48 12924937.22 9809432.869 12058093.59 7359474.075 4056514.955 4721671.727 4461490.454 4236950.538 6842133.576 26622557.41 23588646.3 26080404.89 49736053.41 47054882.05 18729154.99 14953332.26 20943254.87 23135674.46 23409878.26 serine 155135.9966 145645.3396 207040.3065 127854.397 183532.1415 308030.9416 49658347.46 52952745.13 21282345.58 32776543.98 81139639.17 118407366.9 64374877.95 72392378.58 77424602.33 69352973.87 72602951.68 31108706.16 13078061.56 10943347.18 10535390.64 11711896.36 14529873.12 28741823.08 34717692.21 13204092.64 63082365.82 52014678.39 60296261.49 29661772.45 119604186.9 34066780.65 19594368.88 41913548.61 59550742.24 25521496.17 5518032.636 9336502.944 5904493.992 7956344.81 8367721.419 Stearic acid 4653576.611 7651254.848 8725976.171 6239363.139 9257158.444 8590130.112 72751853.78 77305113.36 92942137.31 26870355.03 52281269.35 91357014.64 62179040.55 286711782.9 153862236.3 248482203.4 202190920 1101943159 213631459 199952413 180349927.3 88746025.55 70163375 88267735.68 96487664.71 34820560.6 114790958 67025207.11 38844874.06 40099044.22 114105609.8 100729264.4 111305736.5 197147253.7 319824366.3 116253793.3 249365807.9 251422170.4 234401686 214734220.2 378024998 succinate 25151568.68 24427057.04 26507886.23 20181802.5 23649679.98 27591227.3 159188861 140101039.3 141415412.5 12595357.68 24098408.65 62380991.31 34569163.92 614339661.4 227466897.3 394239548.8 568678497.9 309385814.4 468057248.5 342377537.1 264366967.5 236385978.6 182432547.9 135631488.5 144053415.4 68129707.01 28155905.78 54356094.05 54103463.52 22789578.58 92410283.34 516526260 211665524.3 561364188.7 955251846.8 388998902.2 420325301.5 183667224.9 289391201.5 287792346.8 276928849.1 Succinyladenosine 59755.16122 68478.21593 91908.25188 76487.43355 95638.01473 74959.77583 1532655.153 2038529.127 468112.2931 2698428.709 6189966.884 5157255.121 4767195.535 10474550.9 11850329.52 7032144.591 7533686.802 577412.5316 190354.7579 139578.8515 159852.9891 2363024.434 1076525.104 2276850.464 3295646.882 759161.8666 9607447.183 7736629.319 5203994.181 2152855.868 8530329.558 2874884.52 5612485.859 7762253.183 9358893.196 8944899.666 281684.9134 652255.7589 248364.622 330322.2915 255671.3911 Sulfuric acid 2226389.259 2696065.322 3044659.582 2968354.159 2255933.541 3370258.326 240107050.9 309562630.3 331452188.6 12515488.78 27716757.21 52573959.2 29658265.74 110712967.4 51232747.9 87351923.88 75265866.58 196955247.1 144961845.4 200969114.8 184394067.2 242464304.9 400760595.5 316499734.7 319874030.3 190822007.8 29645947.85 48523431.84 46904602.33 14863011.93 80155863.12 47863234.32 94406913.26 135649414.2 145072310.6 94000693.53 161553010.5 209864617.6 221883807.7 214488061.7 211452217 taurine 624295.6851 451236.8274 893532.8773 737073.5192 1055915.542 597272.6675 700795293.1 953832921.6 845227999.1 1133524858 2592239883 3657699832 2870326884 14255489038 7769839143 11512067576 11793379667 2390332079 591723657.5 791193190.8 590977292.9 533358091.7 516336863.5 530233416.4 749523419.9 287728561.9 3164712859 2599838739 3315319414 1503354084 4665203862 5033663492 7668397318 12569162928 14366863063 8072833882 685484019.2 1998994337 724254871.3 986906579 1013743564 threonine 1990803.553 1645255.907 439485.2244 373575.3883 448021.4836 467934.9308 103426782.4 91615769.15 76257584.65 31809208.61 133552392.1 178907818.3 90404957.24 190486416.8 196748622.3 170261622.3 147143645.3 74796363.3 73090829.27 45333075.22 42542214.92 65353249.78 121766413.8 66966667.38 69105381.17 18160503.25 121988035.5 132844580.3 120215541 42243472.81 151973529.5 64863569.94 112470599.8 164036312.1 248612300.7 117948904.3 43833014.53 68339626.81 43050590.49 52037384.88 31653589.21 Tocopherol 101235.1649 235230.3275 78068.67787 605190.9233 135376.8799 130562.3579 2029380.949 1491210.534 1738362.453 92925.80551 249638.0129 366077.9135 419725.567 469143.6701 216702.187 249702.4036 260582.6863 1511658.373 4608569.213 3089654.512 3626739.358 2068856.247 889123.652 1961821.975 1985492.32 293840.4326 501632.6344 440709.9615 168759.0421 303433.9764 321906.1947 206727.9407 210654.8376 300903.6175 470780.0436 157882.8025 2747382.976 1313594.233 3945981.554 3878206.059 4256812.507 tryptophan 154719.5666 200094.0713 179183.9446 625267.5489 205549.7614 193238.518 163738637.2 134329289.7 157152982.4 22094101.92 79928136.67 100659903.5 70746679.51 200327157.6 118381159.9 128433092.9 150529180.9 124933727 143556113.3 89567325.88 157561501.6 89821135.81 84835920.17 88643759.54 109037081.9 50588500.12 84734529.47 52106551.45 54269452.16 22749116.05 131976948.1 52799062.66 67282224.12 105334908.9 183740367.5 112944932.5 97981306.69 65609632.58 83190809.4 116791136.5 151623489.7 tyrosine 238443.6619 283846.3006 253509.9442 165054.8339 263403.6409 268854.7444 232608294.3 201076506.5 214594923.2 31192271.5 92357969.65 125387079.7 80688906.82 267246500 212026779.7 156550120.9 183825158.3 166531141.4 41826848.54 41396540.25 47639058.34 119437825.9 156815481.8 175916762 192956414 63446701.22 75228700.63 68146967.45 74587560.24 31250163.57 130658739.7 40137069.94 95448900.19 141059331.8 240997719.4 131286326.9 35031178.32 32004429.34 39119980.37 40622537.9 53901179.56 UDP-GlcNAc 165272.1369 224721.6984 390656.9294 660017.5439 458011.0997 459537.4949 1543367.063 974939.1136 1070662.781 29680477.41 110150517.9 182688091.6 127997679.6 498801834.5 167135854.9 452746361.8 357280955 6311210.343 1201539.796 1967377.541 2022116.937 834722.9864 1714384.661 1212762.349 727611.6036 957005.91 106547285.2 120201386.5 156243152.4 39749914.66 295181920.7 149554503.8 258447793.8 423175547 520222564.3 255315687.1 2016053.479 8639751.1 3013566.503 6259062.587 3690160.62 UMP 87965.31559 130032.1288 123493.6823 134357.3425 117207.2238 138323.5575 7629034.093 4958039.466 4129335.913 53143256.26 133019993.6 248897331.1 197888868.3 420284025.6 25879585.39 359513084.3 388702828.8 544869.0318 207208.6912 287249.9566 1761897.124 3241974.239 6112863.947 5077987.927 1976437.7 2228818.47 170743700.2 161286484.1 190885478.3 74778995.56 355630906.4 142675634.4 255933192.5 476089643.3 539252282.3 281357701.4 236567.9288 3467436.589 1144369.353 8492397.382 903705.9259 uracil 5254656.302 5855994.195 4391358.712 15991472.67 4169667.729 6160896.688 194224727.4 103650867.5 107385053 28906906.53 80415461.45 73471625.04 52159086.21 364750940.4 263197446.9 84195879.72 100390072.9 115773882.9 50357512.01 34208453.2 15832931.42 224017881.7 184771346.8 70194523.16 71509075.58 47929952.71 142151902.7 90920600.92 60369669.67 28910426.52 120237727.2 43661539.68 61782467.14 188082415.5 504042334.1 108683073.1 50562828.77 71349738.1 34543581.71 29611864.54 50864870.84 Uracil degenerate 6633379.205 7067609.624 2328947.386 12289415.32 6744695.218 3809618.371 352310547.1 162132797.9 148294913.2 130258038.9 193221110 182355199.1 132432154.1 600232739.1 1420620013 585064511.1 514656052.5 94752631.81 106361733.7 52492542.96 38477755.5 637858127.8 516437818.6 159449356.3 190037368.6 69817894.76 303170128 234341288.8 141578092 67509280.12 295066951.1 360424633.6 325418096.4 410979885.8 363141864.8 364951718.4 67811431.25 67262467.28 49949373.71 60867184.49 62460627.32 uric acid 1402127.686 2040657.09 2007001.558 1804412.158 1976288.601 2121367.314 37000839.15 37273809.15 36442665.86 3130623.343 8497294.747 12848925.36 6435065.324 412832731.3 155968530.4 344065583.9 339153902.4 234021224.6 288422847.5 262804885 210929295.8 70970918.83 75023194.54 52341931.18 52808117.12 24240086 24557564.99 15057234.73 12163178.04 4056576.137 23423895.52 378842716.8 282218495.1 260685390.5 399120690.2 288340503.8 345191390.3 171367151.6 255733817.5 217307454.7 327355976.2 uridine 167642.7641 359109.9909 277821.4417 465730.9938 314939.1322 219337.6084 27967070.07 15443704.68 12787722.7 11371110.15 15407233.27 15603744.44 11018178.2 56384229.47 155288818.6 58838359.5 50687620.36 11563191.77 12024171.75 6829599.318 4164942.273 56030710.49 52528242.52 16273987.47 19159359.63 7798855.883 26883392.92 20315115.71 12628842.96 5781681.542 25625234.58 35497924.51 31172780.71 40648500.44 34873573.26 34660334.65 7896948.225 11843801.13 6001434.892 7543089.496 7148656.726 valine 7543198.879 5161527.54 4839353.332 5364528.503 4834738.473 5645169.191 408224388.7 391150975 375817282.6 60390319.62 171135455.9 249237436.1 144911093.2 465014231.2 281175770.5 317146752.2 355156043.4 252054241.4 120583439.8 117575196.6 130763022.1 266851505.9 287801283.6 359027382.8 422652924.1 138825387.4 145104763.4 138299232.2 166347593 63425271.48 276414030.3 115467306.8 185227637.4 309271535.3 575452897.3 262220210.5 97116823.1 104527475.4 131644692.6 142498294.8 148702033.3 xanthine 88054.97584 131301.138 118179.8774 119110.3539 114030.2353 113048.6023 6238900.56 2560004.753 2210209.544 25283811.1 28083450.83 31259144.92 24874856.75 1336461545 1437503869 906038748.3 943298685.2 298958717.8 126269247.3 83050621.15 59355203.37 16853731.52 8248030.387 4357061.774 4794346.527 1621555.162 61299367.26 42875745.84 29383577.83 13111933.37 47463068.08 234876262.3 557167909.1 880475162.4 1276531102 656651238.1 142592163.2 206501789.5 71263544.85 77318450.5 126470675.6 XYLITOL/ARABITOL/RIBITOL 183887.4342 284540.0571 254129.5548 270802.0521 264047.4329 269511.8596 10145669.34 10797077.66 9920320.686 599368.1791 3483526.479 6699340.284 4019497.537 22943866.62 30869102.9 12724866.45 16130824.53 3529520.265 1718496.074 1282970.84 987773.6898 9817459.665 11470994.11 10006708.79 12099656.17 3462819.854 4663934.844 4416246.77 4482016.953 1531596.539 9310369.493 5479297.503 6162120.767 13435696.11 22078278.13 8379792.758 617674.1487 2787641.808 932001.7464 1000576.404 553179.453 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Tags (10S)-Juvenile hormone III diol F (2S)-2-Hydroxytetradecanoic acid F 1-(sn-glycero-3-phospho)-1D-myo-inositol F 1-Palmitoyl lysophosphatidic acid F 1-Stearoyl-2-hydroxy-sn-glycero-3-PE F 16-Oxohexadecanoic acid F 2-aminobutyric_acid A 2-Furoic acid F 2-hydroxybutyric_acid A;B;D 3-hydroxybutyric_acid/3-hydroxyisobutyric_acid A;D 3-HYDROXYMETHYLGLUTARATE A 3-methyl-2-oxopentanoic_acid A;F 3-OH-VPA E;F 3-ureidopropionate A;F 4-phenolsulfonic acid E;F 4-PYRIDOXATE A 4-tert-Octylphenol monoethoxylate F 6-phosphogluconate A acetylalanine A acetylaspartate A;B Acetylcarnitine F acetylglutamate A acetylserine A ADP-ribose A afegostat F alanine A;B;C;D;F amidoadipate A AMP A;F Arachidonic acid F arginine A;B;C;F ascorbic acid 2-sulfate F asparagine A;F Aspartame F aspartate A BETAINE A;E;F carnitine A;F Cholesterol sulfate F Cholic acid A CIS-4-HYDROXY-D-PROLINE A citrate/iso-citrate A;F citrulline A;F CMP A Corticosterone E;F creatine A;B;D;F creatinine A;F Cysteine-glutathione disulfide F cytidine A;F dCytidine A;F epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F Erythrose F Ethopabate F "Fructose 1,6-bisphosphate" A FRUCTOSE 6-PHOSPHATE/glucose-1-phosphate A Fucose C;D;F fumarate A GALACTURONATE A;F gamma-Glu-gln F GDP A GLUCONATE A;B;C;D;F GLUCOSAMINE 6-PHOSPHATE A glucose A;B;D Glucose 6-phosphate/GALACTOSE-1-PHOSPHATE A GLUCURONATE A;F glutamate A glutamine A;B;C;F Glycerol 3-Phosphate A;B;D Glycerophosphocholine A;F GSH A;F GSSG A;F guanosine A;E GUANOSINE DIPHOSPHATE MANNOSE A histidine A;B;C;D;F Homo-L-arginine F Homovanillic acid E;F hydroxyacetone phosphate F hydroxyproline/5-aminolevulinic acid A;D hypoxanthine A;B;D;F indolelactate A INDOXYL SULFATE A;E inosine A;F Isethionic acid C;F Isethionic acid (2) F isoleucine A isoleucine/leucine A;B;C;D;F Juniperic acid F lactic_acid A;B;C;D;F Linoleic acid D;F lysine A;F LYXOSE A;E;F malate A;B;D MELIBIOSE/TREHALOSE A methionine A;F Methionine sulfoxide A;F METHYL GALACTOSIDE A;B;C;F MFCD12546417 F MW_167.02491@RT_4.922 F MW_175.94433@RT_12.248 F MW_184.04857@RT_2.279 F MW_202.02961@RT_2.007 F MW_216.03964@RT_8.684 F MW_216.03964@RT_8.684 (tail) E;F MW_217.91624@RT_12.235 C;E;F MW_224.08912@RT_6.649 F MW_224.17717@RT_1.837 F MW_228.00319@RT_8.794 F MW_228.00319@RT_8.794 (2) F MW_231.11079@RT_6.874 F MW_234.08527@RT_10.478 E;F MW_240.17217@RT_1.850 F MW_242.18769@RT_1.876 F MW_245.05797@RT_5.488 F MW_248.10026@RT_9.781 F MW_260.13721@RT_6.892 F MW_261.05277@RT_6.228 F MW_283.21457@RT_1.909 F MW_294.08461@RT_2.769 F MW_296.00026@RT_12.402 F MW_303.05874@RT_13.814 F MW_303.97320@RT_12.217 F MW_305.98890@RT_12.146 F MW_309.10593@RT_8.703 F MW_319.02183@RT_10.792 F MW_320.07046@RT_14.104 F MW_321.06957@RT_13.811 F MW_324.15331@RT_13.690 F MW_330.25545@RT_1.725 F MW_332.27121@RT_1.719 F MW_337.86569@RT_12.243 E;F MW_344.19851@RT_1.985 E;F MW_349.03247@RT_10.874 F MW_372.98140@RT_12.400 F MW_373.97772@RT_12.399 F MW_375.25189@RT_1.761 F MW_422.23357@RT_1.714 F MW_436.25860@RT_1.905 F MW_450.95852@RT_12.428 F MW_466.10637@RT_4.823 F MW_473.09572@RT_4.840 F MW_515.29078@RT_2.108 F MW_555.31773@RT_1.956 F MW_557.33318@RT_1.931 F MW_581.33297@RT_1.892 F MW_585.36445@RT_1.872 F MW_605.33252@RT_1.875 F MW_747.52194@RT_1.684 F MW_763.51906@RT_1.677 F MW_764.57149@RT_1.818 F MW_793.54972@RT_1.717 F MW_819.56496@RT_1.710 F MW_843.56688@RT_1.705 F MW_858.53001@RT_1.652 F MW_867.56624@RT_1.697 F MW_884.54470@RT_1.649 F MW_886.56034@RT_1.647 F MW_895.59669@RT_1.695 F MW_97.97685@RT_8.603 C;F myo-inositol A;B;F N-ACETYLASPARAGINE A;B N-acetylglutamine A N-ACETYLGLYCINE A N-acetyllysine A;F N-acetylphenylalanine A;F N6-METHYLLYSINE F N~2~-Acetyl-L-ornithine F O-phosphoethanolamine A Oleic acid D;F OPHTHALMATE A;E ornithine A;F Ornithine degenerate (RT = 14.706) F Ornithine degenerate (RT = 9.874) F orotate A;B;D p-aminobenzoate A;B;F palmitate A Palmitoleic acid D;F PANTOTHENATE A;F Paraldehyde F phenylalanine A;F phosphocholine A;F phosphoenolpyruvate A;B;D Pipecolate A;B;F Pregabalin F proline A;F pseudouridine A;F Pyridoxal A;F Pyroglutamic Acid F Pyroglutamic Acid (2) F quinolinic_acid A Retinyl acetate F Ribose 1-phosphate A sarcosine A serine A;F Stearic acid F succinate A;B;D Succinyladenosine F Sulfuric acid F taurine A;B;F threonine A;B;C;F Tocopherol F tryptophan A;F tyrosine A;F UDP-GlcNAc A;F UMP A uracil A;C;F Uracil degenerate C;D;F uric acid A uridine A valine A;B;C;D;F xanthine A XYLITOL/ARABITOL/RIBITOL A METABOLITES_END #END