#METABOLOMICS WORKBENCH kbrow43_20221021_060449 DATATRACK_ID:3530 STUDY_ID:ST002399 ANALYSIS_ID:AN003906 VERSION 1 CREATED_ON 12-12-2022 #PROJECT PR:PROJECT_TITLE The 'Omics of Obesity in B-cell Acute Lymphoblastic Leukemia PR:PROJECT_SUMMARY The obesity pandemic currently affects over 70 million Americans and over 650 PR:PROJECT_SUMMARY million individuals worldwide. In addition to increasing susceptibility to PR:PROJECT_SUMMARY pathogenic infections (e.g., SARS-CoV-2 et al.), obesity promotes the PR:PROJECT_SUMMARY development of many cancer subtypes and increases mortality rates in most cases. PR:PROJECT_SUMMARY It has been demonstrated that, in the context of B-cell acute lymphoblastic PR:PROJECT_SUMMARY leukemia (B-ALL), adipocytes promote multi-drug chemoresistance. Furthermore, it PR:PROJECT_SUMMARY has been demonstrated that B-ALL cells exposed to the adipocyte secretome alter PR:PROJECT_SUMMARY their metabolic states to circumvent chemotherapy-mediated cytotoxicity. To PR:PROJECT_SUMMARY better understand how adipocytes impact the function of human B-ALL cells, we PR:PROJECT_SUMMARY used an untargeted metabolomics mass spectroscopy approach to define PR:PROJECT_SUMMARY adipocyte-induced changes in B-cells. These analyses revealed that the adipocyte PR:PROJECT_SUMMARY secretome directly modulates programs in human B-ALL cells which are associated PR:PROJECT_SUMMARY with metabolism. In all, our data increases our understanding of pathways which PR:PROJECT_SUMMARY may promote chemoresistance in human B-ALL. PR:INSTITUTE Emory University PR:DEPARTMENT Pediatrics PR:LABORATORY Joshua Chandler, PhD PR:LAST_NAME Chandler PR:FIRST_NAME Joshua PR:ADDRESS 2015 Uppergate Drive NE, Atlanta, GA 30322 PR:EMAIL joshua.chandler@emory.edu PR:PHONE 404-727-3536 PR:FUNDING_SOURCE This study was supported by funding for the CURE Childhood Cancer Foundation PR:FUNDING_SOURCE (Grant No. 001006916), Swim Across America (Grant No. 00103163), The Mark PR:FUNDING_SOURCE Foundation for Cancer Research (Grant No. 18-031-ASP), Emory University School PR:FUNDING_SOURCE of Medicine Bridge Funding (Grant No. 00098174), The American Cancer Society and PR:FUNDING_SOURCE Emory University Winship Cancer Institute Institutional Research Grant (Grant PR:FUNDING_SOURCE No. IRG-21-137-07-IRG) and the TREC Training Course (Grant No. R25CA203650) all PR:FUNDING_SOURCE awarded to Curtis J Henry. In additional, funding for Joshua Chandler included PR:FUNDING_SOURCE NIH R01 NR018666, R56 HL150658, and support from CF@LANTA, a component of Emory PR:FUNDING_SOURCE University and Children’s Healthcare of Atlanta. PR:PUBLICATIONS submitted to JNCI PR:DOI http://dx.doi.org/10.21228/M8J99C PR:CONTRIBUTORS Delaney K. Geitgey, Miyoung Lee, Kirsten A. Cottrill, Matthew B. Kilgore, Joshua PR:CONTRIBUTORS D. Chandler, Curtis J. Henry #STUDY ST:STUDY_TITLE Metabolomics of Adipocyte-Conditioned Media Compared to Stromal Cell- and ST:STUDY_TITLE Un-conditioned Media ST:STUDY_TYPE Untargeted MS ST:STUDY_SUMMARY The metabolomics profiles of adipocyte conditioned media (ACM), stromal cell ST:STUDY_SUMMARY conditioned media (SCM) and unconditioned media (UCM) were analyzed by ST:STUDY_SUMMARY untargeted mass spectrometry. ST:INSTITUTE Emory University ST:DEPARTMENT Pediatrics ST:LABORATORY Joshua Chandler, PhD ST:LAST_NAME Chandler ST:FIRST_NAME Joshua ST:ADDRESS 2015 Uppergate Drive NE, Atlanta, GA 30322 ST:EMAIL joshua.chandler@emory.edu ST:PHONE 404-727-3536 ST:SUBMIT_DATE 2022-10-21 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:SUBJECT_COMMENTS OP9 cells were left as stromal cells or were differentiated into adipocytes. SU:SUBJECT_COMMENTS These cells were allowed to condition media, with the media being the analyte in SU:SUBJECT_COMMENTS this study. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS ACM ACM1_Medium-1 Media:ACM RAW_FILE_NAME=ACM1_Medium-1.mzML SUBJECT_SAMPLE_FACTORS ACM ACM2_Medium-1 Media:ACM RAW_FILE_NAME=ACM2_Medium-1.mzML SUBJECT_SAMPLE_FACTORS ACM ACM3_Medium-1 Media:ACM RAW_FILE_NAME=ACM3_Medium-1.mzML SUBJECT_SAMPLE_FACTORS ACM ACM4_Medium-1 Media:ACM RAW_FILE_NAME=ACM4_Medium-1.mzML SUBJECT_SAMPLE_FACTORS ACM ACM5_Medium-1 Media:ACM RAW_FILE_NAME=ACM5_Medium-1.mzML SUBJECT_SAMPLE_FACTORS DMEM DMEM1_Medium-1 Media:DMEM RAW_FILE_NAME=DMEM1_Medium-1.mzML SUBJECT_SAMPLE_FACTORS DMEM DMEM2_Medium-1 Media:DMEM RAW_FILE_NAME=DMEM2_Medium-1.mzML SUBJECT_SAMPLE_FACTORS DMEM DMEM3_Medium-1 Media:DMEM RAW_FILE_NAME=DMEM3_Medium-1.mzML SUBJECT_SAMPLE_FACTORS DMEM DMEM4_Medium-1 Media:DMEM RAW_FILE_NAME=DMEM4_Medium-1.mzML SUBJECT_SAMPLE_FACTORS DMEM DMEM5_Medium-1 Media:DMEM RAW_FILE_NAME=DMEM5_Medium-1.mzML SUBJECT_SAMPLE_FACTORS Standard AA-H_1-1000 Media:n/a RAW_FILE_NAME=AA-H_1-1000.mzML SUBJECT_SAMPLE_FACTORS Standard AA-H_1-1000-2 Media:n/a RAW_FILE_NAME=AA-H_1-1000-2.mzML SUBJECT_SAMPLE_FACTORS Blank Blank1-1 Media:n/a RAW_FILE_NAME=Blank1-1.mzML SUBJECT_SAMPLE_FACTORS Blank Blank1-2 Media:n/a RAW_FILE_NAME=Blank1-2.mzML SUBJECT_SAMPLE_FACTORS Blank Blank1-3 Media:n/a RAW_FILE_NAME=Blank1-3.mzML SUBJECT_SAMPLE_FACTORS Blank Blank1-4 Media:n/a RAW_FILE_NAME=Blank1-4.mzML SUBJECT_SAMPLE_FACTORS Blank Blank2-1 Media:n/a RAW_FILE_NAME=Blank2-1.mzML SUBJECT_SAMPLE_FACTORS Blank Blank2-2 Media:n/a RAW_FILE_NAME=Blank2-2.mzML SUBJECT_SAMPLE_FACTORS Blank Blank2-3 Media:n/a RAW_FILE_NAME=Blank2-3.mzML SUBJECT_SAMPLE_FACTORS Blank Blank2-4 Media:n/a RAW_FILE_NAME=Blank2-4.mzML SUBJECT_SAMPLE_FACTORS Blank Blank3-1 Media:n/a RAW_FILE_NAME=Blank3-1.mzML SUBJECT_SAMPLE_FACTORS Blank Blank3-2 Media:n/a RAW_FILE_NAME=Blank3-2.mzML SUBJECT_SAMPLE_FACTORS Blank Blank3-3 Media:n/a RAW_FILE_NAME=Blank3-3.mzML SUBJECT_SAMPLE_FACTORS Blank Blank3-4 Media:n/a RAW_FILE_NAME=Blank3-4.mzML SUBJECT_SAMPLE_FACTORS Blank Blank4-1 Media:n/a RAW_FILE_NAME=Blank4-1.mzML SUBJECT_SAMPLE_FACTORS Blank Blank4-2 Media:n/a RAW_FILE_NAME=Blank4-2.mzML SUBJECT_SAMPLE_FACTORS SRM1950 NIST Media:n/a RAW_FILE_NAME=NIST.mzML SUBJECT_SAMPLE_FACTORS SRM1950 NIST-2 Media:n/a RAW_FILE_NAME=NIST-2.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium-1-1 Media:n/a RAW_FILE_NAME=QC_Medium-1-1.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium-1-2 Media:n/a RAW_FILE_NAME=QC_Medium-1-2.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium-1-3 Media:n/a RAW_FILE_NAME=QC_Medium-1-3.mzML SUBJECT_SAMPLE_FACTORS QC-ddMS2 QC_Medium_ddMS2-1-4 Media:n/a RAW_FILE_NAME=QC_Medium_ddMS2-1-4.mzML SUBJECT_SAMPLE_FACTORS QC-ddMS2 QC_Medium_ddMS2-1-5 Media:n/a RAW_FILE_NAME=QC_Medium_ddMS2-1-5.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-1-6 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-1-6.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-1 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-1.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-2 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-2.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-3 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-3.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-4 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-4.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-5 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-5.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-2-6 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-2-6.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-3-1 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-3-1.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-3-2 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-3-2.mzML SUBJECT_SAMPLE_FACTORS QC QC_Medium_full-MS-3-3 Media:n/a RAW_FILE_NAME=QC_Medium_full-MS-3-3.mzML SUBJECT_SAMPLE_FACTORS SCM SCM1_Medium-1 Media:SCM RAW_FILE_NAME=SCM1_Medium-1.mzML SUBJECT_SAMPLE_FACTORS SCM SCM2_Medium-1 Media:SCM RAW_FILE_NAME=SCM2_Medium-1.mzML SUBJECT_SAMPLE_FACTORS SCM SCM3_Medium-1 Media:SCM RAW_FILE_NAME=SCM3_Medium-1.mzML SUBJECT_SAMPLE_FACTORS SCM SCM4_Medium-1 Media:SCM RAW_FILE_NAME=SCM4_Medium-1.mzML SUBJECT_SAMPLE_FACTORS SCM SCM5_Medium-1 Media:SCM RAW_FILE_NAME=SCM5_Medium-1.mzML #COLLECTION CO:COLLECTION_SUMMARY OP-9 bone marrow stromal cells were maintained in α-MEM (cat#15-012-CV, CO:COLLECTION_SUMMARY Corning, Glendale, AZ) supplemented with 20% FBS. For adipocyte differentiation, CO:COLLECTION_SUMMARY 105 OP-9 cells were plated in 6-well plates in DMEM (cat#10-017-CV, Corning, CO:COLLECTION_SUMMARY Glendale, AZ) supplemented with 10% FBS as previously described [18, 26]. After CO:COLLECTION_SUMMARY 24 hours of culture, the media was removed and switched to differentiation media CO:COLLECTION_SUMMARY which is composed of α-MEM supplemented with 1.8mM oleate (cat#O7501, Sigma, CO:COLLECTION_SUMMARY St. Louis, MO) bound to BSA (cat#A6003, Sigma, St. Louis, MO) with molar ratio CO:COLLECTION_SUMMARY 5.5:1 along with 175nM insulin (cat#I6634, Sigma, St. Louis, MO) and 0.2% FBS. CO:COLLECTION_SUMMARY ACM was collected after 3 days of differentiation and used in the experiments CO:COLLECTION_SUMMARY describe in this study. For SCM, OP-9 cells were plated in DMEM supplemented CO:COLLECTION_SUMMARY with 10% FBS and conditioned media were collected on day 3 of culture. CO:SAMPLE_TYPE Cultured cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Cells and media were not treated with anything #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Media samples (50 µL) were mixed with acetonitrile (Sigma) (100 µL) and SP:SAMPLEPREP_SUMMARY vortexed. All samples were incubated 30 min on ice and centrifuged at 20,627 g SP:SAMPLEPREP_SUMMARY for 10 min at 4 ˚C. The supernatant was transferred to autosampler vials SP:SAMPLEPREP_SUMMARY (ThermoFisher) held at 4 ˚C for LC-MS acquisition. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A VanquishTM Horizon Binary ultrahigh performance liquid chromatography system CH:CHROMATOGRAPHY_SUMMARY coupled to a Q Exactive High Field Hybrid Orbitrap mass spectrometer CH:CHROMATOGRAPHY_SUMMARY (ThermoFisher) was used for data collection. A SeQuant® ZIC-HILIC column CH:CHROMATOGRAPHY_SUMMARY (Millipore Sigma, 3.5 µm, 100 Å, 150 x 2.1 mm, PEEK) was pumped with a mixture CH:CHROMATOGRAPHY_SUMMARY of mobile phases of 0.1% formic acid in water (mobile phase A) or 0.1% formic CH:CHROMATOGRAPHY_SUMMARY acid in acetonitrile (mobile phase B) (all reagents from Millipore Sigma). The CH:CHROMATOGRAPHY_SUMMARY column was equilibrated with 90% B for 8.3 min at 0.25 mL/min, after which 2.5 CH:CHROMATOGRAPHY_SUMMARY mL of extracted sample was injected. After this, a gradient ran from 90% to 20% CH:CHROMATOGRAPHY_SUMMARY B over 17.5, then was held at 20% B at 0.35 mL/min for 7.5 min. CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC-HILIC (100 x 2.1mm, 3.5um) CH:FLOW_GRADIENT The column was equilibrated with 90% B for 8.3 min at 0.25 mL/min, after which CH:FLOW_GRADIENT 2.5 mL of extracted sample was injected. After this, a gradient ran from 90% to CH:FLOW_GRADIENT 20% B over 17.5 min, then was held at 20% B at 0.35 mL/min for 7.5 min CH:FLOW_RATE 0.35 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Joshua Chandler, PhD AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 2018-2019 AN:SOFTWARE_VERSION Compound Discoverer 3.3 AN:OPERATOR_NAME Matthew Kilgore, PhD AN:DETECTOR_TYPE Orbitrap #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Compound Discoverer 3.3 (Thermo Scientific) was used for data analysis of MS:MS_COMMENTS metabolomic experiments, including retention time alignment across runs, cubic MS:MS_COMMENTS spline normalization of areas for each metabolite in quality control pooled MS:MS_COMMENTS samples, and gap-filling based on real peak detection. The minimum peak MS:MS_COMMENTS intensity was 5x105, and metabolites were excluded if they had >50% relative MS:MS_COMMENTS standard deviation after correction or a max sample area <5-fold that of the MS:MS_COMMENTS blank. Furthermore, to be considered a high-confidence metabolite for analysis, MS:MS_COMMENTS metabolites required a) an accurate mass (5 ppm) match and either (i) retention MS:MS_COMMENTS time (±5%) matching of reference standards, and/or (ii) matching to MS2 spectra MS:MS_COMMENTS in mzCloud (mzcloud.org) (including at least one matching product ion); b) an MS:MS_COMMENTS accurate mass and retention time match to a lipid identity determined by MS:MS_COMMENTS LipidSearch (ThermoFisher, all default parameters used) based on MS2 data; MS:MS_COMMENTS and/or c) an MS2 fragment ion matching to a particular class of compounds (184.1 MS:MS_COMMENTS for phosphatidylcholine). When a chromatographic peak matched to two standards MS:MS_COMMENTS of similar retention time that were indistinguishable by MS2, we prioritized the MS:MS_COMMENTS metabolite with higher abundance in human or retained both annotations. The MS:MS_COMMENTS naming convention for the metabolites reported herein is as follows – a) if MS:MS_COMMENTS the metabolite was an accurate mass and retention time match to our curated MS:MS_COMMENTS library or to our LipidSearch library, it is listed only as the metabolite name; MS:MS_COMMENTS b) if the metabolite had an MS2 library match but no match in the aforementioned MS:MS_COMMENTS libraries, it is listed as the MS2 match and the retention time; c) if the MS:MS_COMMENTS metabolite had an MS2 compound class match, it is listed as the compound class, MS:MS_COMMENTS the chemical formula (or the molecular weight if formula was not available), and MS:MS_COMMENTS the retention time. MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 275 MS:IONIZATION_POTENTIAL +3.5 kV MS:AUTOMATIC_GAIN_CONTROL 1E6 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples ACM1_Medium-1 ACM2_Medium-1 ACM3_Medium-1 ACM4_Medium-1 ACM5_Medium-1 DMEM1_Medium-1 DMEM2_Medium-1 DMEM3_Medium-1 DMEM4_Medium-1 DMEM5_Medium-1 AA-H_1-1000 AA-H_1-1000-2 Blank1-1 Blank1-2 Blank1-3 Blank1-4 Blank2-1 Blank2-2 Blank2-3 Blank2-4 Blank3-1 Blank3-2 Blank3-3 Blank3-4 Blank4-1 Blank4-2 NIST NIST-2 QC_Medium-1-1 QC_Medium-1-2 QC_Medium-1-3 QC_Medium_full-MS-1-6 QC_Medium_full-MS-2-1 QC_Medium_full-MS-2-2 QC_Medium_full-MS-2-3 QC_Medium_full-MS-2-4 QC_Medium_full-MS-2-5 QC_Medium_full-MS-2-6 QC_Medium_full-MS-3-1 QC_Medium_full-MS-3-2 QC_Medium_full-MS-3-3 SCM1_Medium-1 SCM2_Medium-1 SCM3_Medium-1 SCM4_Medium-1 SCM5_Medium-1 Factors Media:ACM Media:ACM Media:ACM Media:ACM Media:ACM Media:DMEM Media:DMEM Media:DMEM Media:DMEM Media:DMEM Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:n/a Media:SCM Media:SCM Media:SCM Media:SCM Media:SCM 1-AMINOCYCLOPROPANECARBOXYLATE_1 132462246.8000 124765770.1000 126782454.3000 128563762.2000 123215156.5000 134886149.4000 146984869.2000 145981608.3000 143766646.6000 154125324.0000 446024.5396 9685733.5650 715540.5358 477456.1405 936423.0071 784646.5133 612017.4567 1642284.2110 712244.4302 449461.3146 466532.4632 903975.7957 1220198.3730 2150657.4450 864035.4663 786026.6997 28987747.7000 50031484.0000 116343899.6000 111112860.0000 112940632.7000 111047657.6000 111353009.0000 114140347.2000 112749640.0000 112432353.3000 113117060.1000 117573555.4000 112821631.3000 111706603.3000 115716779.4000 134608786.4000 160139769.4000 136908751.1000 150682957.9000 156703150.9000 1-AMINOCYCLOPROPANECARBOXYLATE_2 118053903.4000 118277765.9000 120228421.4000 118474707.0000 123124342.2000 139589135.3000 154155676.9000 153054368.1000 152164954.3000 162967475.7000 645546.1512 1783728.5440 570693.1035 392465.5978 965621.8064 547459.3218 880497.8475 582307.3696 1102358.1750 341789.2918 343758.4867 729749.0986 928070.4353 1912929.5120 666802.6466 614515.7414 31043737.1800 48995919.6900 110967431.7000 111349068.7000 113021461.5000 112783331.9000 113311246.7000 112466267.3000 113240873.0000 114215953.3000 111231078.2000 117808351.7000 113062284.4000 114999271.3000 114807149.4000 141850618.9000 165161433.8000 144108642.3000 162294126.4000 165843069.9000 1-METHYLADENOSINE_peak2 1931431.9810 2109850.5550 2069639.5050 2028505.9120 1787930.5110 548932.3828 952629.4355 745375.1468 657088.3820 238315.2591 31654.0492 24578.6959 28763.7705 27069.0490 36110.0836 16339.9758 20446.3469 36816.4601 19294.4803 20017.7760 20431.7147 28586.7159 20338.0934 30756.3246 18941.0585 18828.4426 4826170.3580 7047481.0510 598952.6075 596711.7873 620420.3559 598007.6897 517689.4238 612676.7253 601028.1905 647657.2108 598848.5076 603487.6444 642313.2106 602461.6172 606438.9219 3364964.6140 47604.8815 3137528.2950 3447193.3470 497295.7752 1-Methylguanine_5.197 1635474.2880 1565219.8440 1890762.0250 1795300.6260 2107268.8590 80574.5071 106148.8751 109818.8498 124988.7242 93955.1222 55888.2544 39162.1717 64847.7047 45453.2103 77022.3047 38841.4612 37757.1409 48799.7985 34307.8543 33799.2619 33027.3922 42728.3177 36530.7983 43632.7469 35107.7873 35763.5033 883586.2706 1803753.7840 9705921.3800 9988172.1940 9952822.0150 9913705.1580 9965773.4310 9791079.4890 9648725.8880 9551052.2460 9743827.9240 10781272.6800 9863664.0840 9669109.3350 10423646.7500 4712697.0860 5500560.2890 4308294.1810 7251928.2560 107951.6827 1-Methylguanine_6.117 11024421.1900 10734864.8100 9963375.0040 9178118.3210 8235208.9470 4880281.7600 5806069.7250 5252901.3900 4782998.1840 4732194.7620 31626.4745 24831.9433 39149.3358 31102.7092 41586.6335 22146.4531 25919.2785 32315.2142 22967.6471 24289.4755 22330.7360 28966.6354 23859.1322 32588.8849 22855.1590 23485.5167 19552470.7800 4035811.5890 22081387.4900 22587334.2700 22302301.9500 22584273.9600 23031852.7900 21568432.4900 22646573.6200 22344350.7400 22203567.2400 23477438.0000 21667732.3300 21726386.7000 21778801.8300 18977132.5600 14850392.9300 16376861.7200 15933767.7700 4920472.3270 1-METHYL-L-HISTIDINE 137799517.0000 129134180.4000 137524584.4000 125419490.1000 154546020.6000 133686067.2000 116706786.6000 127159792.0000 97348157.0100 131651961.6000 40136.4052 39615.4282 36843.1710 35535.8771 66179.2676 29892.3692 29550.6806 34229.5064 27960.3223 28260.0045 28451.6888 34367.5838 29753.3887 70788.0202 28696.3466 27944.3314 68665126.0900 82555637.4300 133048940.3000 138757706.9000 134880316.7000 134148566.8000 137761479.2000 137473407.1000 137464359.5000 137552532.4000 137142599.4000 137281981.4000 120695215.5000 137126091.1000 139886125.5000 135708977.1000 159317328.0000 128653630.1000 113346680.0000 120519390.6000 1-Vinylimidazole_12.084 29814328.4200 28572775.4600 28701142.8000 28723173.8900 31575835.1200 35089996.4900 30550479.0900 32047892.6600 27487771.4200 27480362.3800 530922.2968 841006.1224 541580.2905 444411.7682 1128800.8450 416378.9565 394236.5999 863309.6152 397657.8924 390591.5672 376237.3350 1017622.3390 429132.2085 819849.1639 415297.5270 651118.7977 11567300.7000 14687258.2400 28969808.6000 29849198.2800 29198004.9300 29775684.9700 29343156.1800 29591580.5700 29194432.3500 29572918.6300 28871720.3400 30330212.6600 27343446.3600 28980547.0700 29401333.6800 33066873.8100 28806905.9200 30750295.8500 27716209.3300 30320209.6400 1-Vinylimidazole_12.472 17982851.4900 18411035.5900 18360534.3300 17447310.2700 18818466.4900 13590518.2100 15786264.4300 16011350.5400 17252570.1300 18172809.2200 3173013.0270 1948010.3310 440062.8541 352588.7390 497628.5433 335754.0512 296343.9336 532993.1159 318772.4024 315711.7668 323828.6676 566931.1136 311452.3431 599299.5076 312928.1736 314161.3737 3348675.7010 4384483.6070 19877912.2500 20117882.1700 19604843.7300 19902921.0300 19505786.3500 20144728.8100 19789351.6100 19605861.1700 20093061.7200 20040987.3500 19366891.2500 19795354.1300 19825005.7600 12696963.4000 14795277.8500 14497530.4500 15389964.5600 16860673.7000 2-Amino-3-methoxybenzoic acid_6.118 10332106.6800 9586940.5370 9527506.6330 9473198.3350 8816679.9710 3104416.6400 3259427.9150 2869068.4630 2800029.7370 3055411.0380 80357.2025 101683.6091 99641.8974 79161.8273 108938.0815 56366.5912 66043.3876 105629.9376 58456.6732 61820.9574 74487.3342 103724.8129 63396.8059 82944.4039 31409.7582 59774.7418 694759.4790 577801.7430 25943733.9200 26313385.8400 25940453.6800 26461377.4500 25918311.1400 25739818.9800 26274438.8000 25927488.7000 25487796.3700 26162239.5800 26631590.0900 25679510.7600 25892962.3000 47831736.2400 22169520.7800 40745371.1600 45863361.1500 2863192.7730 2-DEOXY-D-GLUCOSE 27355945.5100 26996425.8800 27111316.5200 26931476.3700 25634573.9700 22773363.6700 28743539.1600 29740489.7100 29788873.0000 27779175.6300 42030.0306 35975.2753 39672.0791 37659.7778 53945.3597 24637.3475 29158.7677 37501.2251 26869.4087 27985.6942 26583.6771 36598.2379 28256.9194 44560.8445 27576.9521 27448.7673 749087.0530 979029.9810 27751244.5400 27930499.9400 27684156.4200 27455314.4300 27171393.2500 27578333.8800 27538162.4200 27910671.3300 27843029.8100 28140659.1400 27630784.3200 27987943.8400 27312734.9000 28370649.0600 27615115.5400 29752397.9800 29908879.0700 30942057.8000 3-HYDROXYANTHRANILATE_peak1 2463354.7870 2450994.8950 2416228.9470 2414445.4370 2669691.8720 137975.4452 156091.0198 102305.6721 123179.9271 132307.6205 34616.6246 26072.7890 108904.8238 33514.4166 60734.6741 145280.0294 64988.2524 83336.6990 26459.5006 44822.3645 31444.4680 62412.0508 23995.3342 55473.2583 23962.0729 27091.1720 113304.8471 133868.9369 903371.7340 901746.0778 928709.2500 499161.4836 893217.2203 857814.9032 891078.4520 902466.8396 944938.9799 922809.5417 852570.8715 945120.2857 906510.8195 125767.6423 274231.1686 176510.9800 107522.4238 132243.0906 3-METHYLADENINE 134888.8428 168794.6406 146868.8911 155287.9097 152184.5100 509309.2555 570435.3332 500790.8210 444924.4340 455814.0878 42294.4199 35881.8007 46641.8794 50643.1048 60873.4372 29202.2055 32903.5606 42605.4097 33172.4026 30597.4235 29755.5751 37113.3908 33333.3809 50283.6905 32056.0503 31545.1711 114003.8653 72945.1610 6474442.2030 6479777.3430 6440602.0460 6466570.5480 6315841.5640 6228590.5480 6354239.3800 6304133.7230 6559769.0850 6724367.8530 6430673.6920 6558860.5640 6410289.7960 536604.3935 5726421.6430 513418.2028 386715.1850 507097.9957 3-METHYL-L-HISTIDINE 45105774.8500 49050888.1000 43176773.8300 46453131.4200 51880958.8900 44261013.7800 45822183.4800 40155407.8300 36584824.4200 41951351.7300 34315.7239 31456.2150 37100.6402 35758.3596 39122.2536 29462.8891 28826.5331 33997.8410 27580.6994 27922.5915 27244.9310 33421.3868 29115.1990 46179.6575 29108.1525 28518.5273 103932309.1000 175747667.6000 46454783.9700 48505422.6100 49294206.8300 49752855.0600 49689464.5500 49308840.4700 48505936.5400 48446622.0100 47627005.8100 49184734.8300 46734635.3700 49929618.9500 48534642.9600 44785404.4300 49514232.7400 42706587.3600 44529412.8600 38737010.4300 4-ACETAMIDOBUTANOATE_peak1 30954534.5400 29374129.0200 31460752.7500 30757930.7900 31162649.5600 27969068.2800 26712320.4000 15819239.6900 28355128.0800 22963303.1200 10670.3743 13739.6334 37707.0336 18184.0811 58464.6295 34203.1353 24759.0635 8811.4522 7986.2812 11074.5324 29298.8879 21337.4822 17449.9095 18873.5876 11723.8513 20581.6811 5090795.5180 20549.8814 30147623.1100 30122452.3000 29548709.9000 27136196.0000 29443981.7800 29651919.7500 29868500.6200 30153713.6600 30152044.7000 29223022.6700 30002737.2500 30420704.7600 29477208.9300 28533427.4600 36028397.9800 29425162.6700 29899308.8000 6384279.6070 4-ACETAMIDOBUTANOATE_peak2 1702438.1200 1933919.2900 2148932.8980 1990046.5190 1879945.7980 456715.9799 351559.6974 333929.9483 252290.3141 811253.9452 89450.5977 259877.9868 148141.6762 47741.6194 205266.9090 167545.3010 94551.6327 101460.3871 46465.9865 106328.3402 44542.7293 90452.5949 238030.3187 340809.8759 197407.1690 64792.3828 426196.7948 3198520.7870 1909055.3210 1909041.4090 1947691.2380 1823023.9200 2024069.7010 1971569.5360 2078745.3530 2017688.0930 2150962.8270 2130114.8590 1938062.3690 1907763.1840 1945382.8130 771134.7376 438450.7643 574824.4233 265971.7482 996747.3655 4-(allyloxy)-1_2-dihydroquinolin-2-one_2.846 11147458.2500 11434649.1100 11224236.8000 11604222.6000 11541552.3800 9368731.3260 9539256.9760 6822640.1880 7589533.5900 7444218.6370 40052.6867 34547.6185 114004.5544 35196.2320 67779.1030 43044.6187 63434.2567 108633.4817 37685.8870 42841.5392 35585.0407 63039.2848 29907.4572 96078.4282 29285.1256 30130.8854 2969759.1810 51524.1068 10383209.2200 10528066.8000 10595059.5300 10212914.9700 10650930.4100 10857305.2400 10591030.0700 10599553.5200 10287650.5100 10450998.1800 10193065.5800 10322479.4900 10217638.9300 9900322.8080 9170115.7310 8862346.9590 8053698.4780 5333490.5900 4-AMINOBENZOATE 67003.1558 83656.0162 47353.0382 53413.4616 57785.5888 120121.1000 80084.5353 116348.2370 74231.5485 77396.0806 53269.8069 25508.7737 104008.6916 86924.2386 71322.7183 119205.3565 36327.0905 66565.0150 30484.8934 42701.4470 29223.1040 60659.5195 23295.6214 52107.1911 24006.6479 112614.4349 57338.4463 37827.8035 47314182.1100 46878432.5300 48837840.5000 37407939.6400 48053169.7900 48295081.9800 46527361.7000 47037421.4200 48729405.3800 51778944.4800 48246088.2600 46908933.7300 48753072.4900 75210.3337 72344.7282 76941.8995 48097.0336 117705.1987 4-GUANIDINOBUTANOATE 34362594.2700 10292190.2200 10808085.5700 53612150.2400 10484534.9400 75404941.2400 77532503.4800 89458469.5700 73506283.6200 63756913.7100 3773495.1340 4254402.8040 571253.3402 727195.8460 625440.2465 1417893.8540 2381734.0380 1787923.4690 3101333.5140 3127375.3400 3045542.0660 1643356.3570 3176973.2450 1850351.1860 3221438.1730 3047272.7640 9363113.7280 12058635.6700 17960271.0700 17244674.6900 17739296.2200 17431251.7200 17356125.9300 17159178.3500 15496620.1300 23601804.5300 14313458.8000 12824428.3800 22363867.8300 16165094.0500 17023698.0900 89270334.0600 9834112.6840 82673205.0800 68435316.0600 76084961.4900 4-Methyl-5-thiazoleethanol_13.136 19514292.1000 20217130.7500 20095266.6300 19662952.9500 22485536.6300 49157865.4200 42798989.3900 46663443.4900 47051063.6100 40113010.8500 34317.6080 32820.9342 37293.4292 36135.7452 36755.9788 33341.4326 32348.7975 33855.9377 31001.9119 31078.0481 31292.4263 33045.4419 31674.8772 32137.7231 31762.4117 32155.3858 37841.8542 44448.2651 38265829.0200 38278486.7700 38043728.3100 37990426.7000 37911461.3500 37915452.3400 37963516.6800 38151023.8400 38032136.7400 36747138.9500 37851077.1700 38781093.0200 37995754.2000 51205657.6100 52101745.8900 49876730.0000 52424793.8200 44278266.5800 4-Methyl-5-thiazoleethanol_2.105 4415312.9300 4098676.6650 5043202.4550 4045951.5890 4639852.3640 6474042.3780 8273506.5390 4972635.2750 9093903.2080 9751452.5600 20199.5325 25452.6114 74224.6091 29891.5901 45598.4195 78800.8224 44372.6254 42957.5334 24690.4893 16815.4388 26394.0817 30681.2041 22034.9204 34158.6352 23068.6357 22024.8314 212827.6814 36150.7261 8279269.0820 8250788.5050 8209943.8920 7412562.6760 8240028.7300 8075605.0230 8232774.3000 8272593.2530 8384099.5310 8417234.5270 8108179.5340 8175460.7570 8282596.9320 12125732.3000 13044411.6600 11761390.4500 11366783.5400 6500937.5570 4-QUINOLINECARBOXYLATE 1447532.2820 1446882.9280 1359892.5560 1221312.9850 1416567.9620 492851.3514 505252.4229 506050.5085 589852.9159 622553.9625 47359.3255 62140.1194 220559.1154 80047.0228 186515.8458 149440.4049 173950.4263 153957.1504 33867.1281 71884.3479 69622.6614 163232.6480 55995.9658 94080.3447 36139.5978 36013.9797 182785.8772 80660.8311 6102023.0110 6641360.8210 6132276.0940 5554425.8830 6044993.6240 6135918.8790 6062546.9610 6120544.1380 6344502.4070 6394268.4010 6080420.3260 5913226.4410 5955168.7760 1064932.3280 2196946.2070 615818.3766 996770.9353 554585.7028 5-AMINOLEVULINATE 6931925.6280 5184602.6920 4100031.2740 7211732.7330 3601580.8020 5692923.8830 2553598.3900 2384298.3890 1617925.7620 1142751.0390 19740.8910 14472.3255 33093.8962 35908.2144 52302.3209 30515.8761 22139.1882 42010.1563 36690.9826 22592.4609 23169.1577 42049.5327 22864.4898 45519.9702 21720.9391 21975.7155 3671179.3790 2991104.3590 15190746.3700 16138567.7600 27637888.8600 26681879.8200 24457244.2200 23260478.1500 21088486.5000 21746299.8900 9853932.4220 8023183.7120 24508845.7900 22269299.4200 21503614.9500 7945702.2660 5347115.4550 2356714.4810 4247765.5120 2096368.5040 5^-DEOXYADENOSINE 149422.0625 175588.4872 171769.2569 146667.1077 115020.8640 95482.9415 211209.4888 133640.4306 184723.1796 105035.2901 345361.3521 396050.8616 73936.9781 42254.3242 69416.2680 39860.0387 34904.4426 53745.0084 454837.6393 48351.7000 390809.2241 38705.6124 34506.0034 49254.7227 33897.0201 33535.4468 168760.5665 337317.8028 678547.1351 655015.1571 691697.8320 655148.9435 651442.5955 656522.3347 665390.6471 666258.2821 668085.6075 670459.4162 670446.4356 670304.5739 669314.1081 245726.1384 236078.8962 168089.5405 221113.6942 76676.5252 5-HYDROXYINDOLEACETATE 4393963.1070 4076996.0860 4402901.1400 3705419.4550 4485133.9440 2133268.4960 2333311.1270 1415168.0700 2018196.2440 2208671.9000 23713.5306 30653.8593 98367.8681 34756.1661 76405.3234 68105.0478 41163.7041 21752.3151 14977.5145 31655.2875 15401.8378 74390.6396 15370.1919 42875.5957 16156.8760 15999.2013 189783.5290 39287.9709 3622031.8230 3787182.3120 3747239.2450 3530640.5590 3647954.6030 3771712.8490 3621036.7830 3767873.7960 3968325.5250 3721047.4550 3699360.4210 3612108.1570 3732836.7700 9762994.1010 6492932.5620 9130506.7780 10273221.4200 1403381.1100 6-Methoxyquinoline_7.13 86276912.8600 88861813.6600 83200781.6300 81805689.2200 71224034.7800 133514115.1000 200841506.9000 191081944.7000 165996952.0000 137495195.2000 37552.3483 29412.1381 36816.9033 32820.0556 41085.5118 22216.0232 25719.2119 38566.0840 24420.6833 25818.9769 24858.3169 33222.6468 24991.3146 39658.5062 24435.6386 24144.8889 2351567.0830 2497592.3160 63144509.7500 62886465.8800 64229062.0300 64879330.1200 58025832.7800 62790995.5000 62162966.7700 63356130.8100 62622693.4100 68326721.6400 63551859.6200 62477216.9100 62080145.7200 55431800.1400 58027153.6000 69825400.5900 52679100.4400 182827763.4000 6-Methylnicotinamide_7.666 28991894.9100 25961583.6600 26563241.4900 20761481.2500 23003923.0500 43265.5365 49191.9159 37776.8234 36637.4647 57718.3411 30958.2225 109558.7245 76842.5437 90629.6317 46118.4960 19925.4915 137152.5390 269359.5819 175165.0635 51645.0129 128585.5573 141907.0145 266665.8857 53696.1485 281599.0486 20269.1309 10093760.6600 16658264.1100 44536455.2600 43115117.4000 43392658.9900 45024825.7000 41721191.6400 42740512.7100 44182870.7500 44496244.2000 43414841.1300 44926878.7900 41420657.9600 45233686.7500 42813639.4700 81057043.4900 87733942.8000 70708755.8100 73213237.9900 36198.5698 Acadesine_5.615 737825.7903 735981.8188 756217.6929 739470.1644 735969.4627 1002576.3200 1084835.0340 1075219.0660 1070455.9080 1019955.2070 48161.9661 49839.1153 43798.1566 33173.2035 49340.9451 25165.1915 29492.9887 31630.7901 26306.1241 25871.3054 24941.8420 33198.3203 28349.7688 35026.3096 27149.7059 26012.0652 309889.1011 607030.6878 16046999.4800 15927578.7200 15875360.3800 15945682.2800 15571872.8400 15856285.4300 16317432.1100 16335666.5000 15940230.7900 16325412.9200 15370930.5300 15637506.2900 16129193.1300 1040517.4170 1058198.6250 1105410.5160 1008722.4630 1117420.5530 AcCa(3-0) 82710658.3000 79455847.2100 84859059.4100 82023353.8800 78928645.0100 76758742.0600 80222456.4400 70245733.0600 74273584.8500 80574657.9100 710254.8643 498119.3812 358796.7370 1242067.6730 130400.3556 1122214.8390 969960.6950 95653.8638 188432.7969 841843.6859 980639.2094 296810.0232 70533.4916 331890.2052 573590.4149 551457.1071 56286935.4400 532073.3093 75667077.9900 76347034.1300 77106328.3600 75272997.9200 78081836.6800 75953786.4200 76875389.2100 76842327.0900 76439401.1500 78080590.6300 74816991.7600 74507482.8900 78073274.6800 32680081.8800 59253502.9000 39090921.6900 36541014.5800 64025118.0200 AcCa(4-0) 84165590.9100 78893113.7300 77690608.8700 72117809.7100 70618961.6100 70319451.4400 69571193.2300 63639568.5100 97019301.6900 91373634.5200 321529.5953 270755.5543 212653.7617 291125.4057 108925.6692 162005.0561 774205.5514 131350.7262 688233.6618 656848.5405 684601.0450 145524.6669 129036.2091 76619.5826 636134.0079 649431.9697 57869359.7800 282595.6412 88564394.4200 82100219.2800 87880973.9300 80160602.9300 83541935.0100 82458983.5300 87069165.8000 86597068.3800 102554632.0000 79876503.0400 80684870.0900 85277074.6100 83698563.4700 66255476.8800 71084293.3500 76328216.6500 75247794.8800 70805963.1900 AcCa(5-0) 38254550.5300 30698962.2100 41196003.1800 47212620.2800 52570250.1900 37509528.9500 38790390.9400 33395397.8900 36361278.9100 34292985.9800 2209351.6230 1351570.1700 180409.6418 3147119.1710 2048763.9930 2118090.6680 2152028.9900 1741509.2160 1977659.2340 1848154.4020 2005513.7220 1834352.0980 1894899.2650 1908701.0690 1953672.0010 1904173.9150 37476463.4000 2184895.1350 44584017.9500 44341461.1700 45356452.6200 38980474.9500 41610577.0400 44192701.1800 42516284.3600 43051818.7000 44754221.1800 47882789.3900 44506950.5100 45117350.2100 42354906.2500 14103961.5200 26536227.9500 15192748.1700 7898002.6540 29839987.2900 Acetohydroxamic acid_1.775 24377372.2600 40976800.7800 22593272.1800 23238378.6600 22556281.6900 64625323.6200 11132020.7800 28247536.8100 15358918.5900 49213365.1100 970619.0193 316315.0938 14705461.4700 4120007.1970 2836685.1350 30355467.1400 1906217.9760 5571328.1260 429328.4848 995945.5656 1404179.8260 1637865.9460 576878.0490 5816707.2910 396358.9099 531527.0305 2434641.7780 1003104.5650 21968054.5800 19230876.1500 19780772.3100 21948239.0600 24682427.8600 20248458.0800 19556564.8700 16378422.6100 21460309.4400 18946082.5200 19971067.1400 22069597.2000 19893095.7800 4831376.4890 10073938.0800 15662267.1900 15066604.9900 23850061.2600 Acetophenone_7.027 50563616.7900 51140246.0500 48598836.2000 48217292.5600 43946954.9000 73935872.1300 85996749.5000 82270743.1800 78026112.1400 72260790.0700 871406.2591 1398252.4550 335855.5696 539582.5100 513330.7647 534407.3772 532449.9285 519645.3676 479870.5585 492178.4024 489077.7456 452838.3998 496872.4957 467183.9533 462295.8778 490890.1433 17392665.7600 13287494.8400 70770341.2000 70629747.1000 70473991.7200 70557202.4600 68006255.7000 70815828.6400 71518043.4500 70454637.9600 71480754.9400 70324352.8800 70181566.7900 70216206.0500 70819888.9400 82471483.3400 85785724.9700 80046131.3800 77861445.0300 83885965.1300 ACETYLCHOLINE 30508722.1300 29703916.0200 28660340.3600 29168785.5300 28922428.4800 22260458.6900 23554715.5900 23477401.0000 22421726.9400 23988853.8400 1841734.3430 542575.2257 843296.1268 1014244.7250 684098.3498 604126.5876 799411.5922 863213.1322 633779.5065 681304.7058 659109.1290 664002.4090 552285.4531 502574.9736 491269.4583 501702.8510 93983476.2000 99956360.1200 29968616.8400 30439323.8400 30061143.1700 29975212.8400 29978559.9100 30544168.3300 29309233.2000 30233200.7100 30378743.8300 31427843.5100 30106522.2400 30126048.6800 29941407.5900 28463799.7500 30185791.5400 27765512.9200 27184988.3600 23709816.3300 ADENINE 3669779.3500 3616265.0810 3583191.3090 3547811.2910 3479863.3290 1441254.7250 2150744.0240 2188298.9090 2417893.1330 2273285.6080 561161.0622 348514.9282 109605.0195 998811.2752 134582.9523 32878.4403 56273.2202 64832.1877 449240.3312 457013.7603 42013.9266 64338.0033 400725.8998 769816.0209 148897.2684 140120.8987 1547265.0120 2347862.1480 16977527.7100 17205652.9600 17553075.0400 17354372.5000 16572936.3800 17358713.7900 17688005.1400 17998179.1600 17864126.5800 17241729.7900 16907571.6300 17412105.5200 17017412.2400 347697.9782 459549.0322 291451.7611 527509.6762 2616521.9730 ALLANTOIN 75756848.8600 70748612.3800 68667223.8400 66766883.5700 62601463.0300 52381864.9500 64196248.2500 67251137.5600 62266697.6500 59976711.2700 27726.3077 21040.1498 35685.5432 29156.5938 40523.3635 21064.0082 23977.0919 27430.9963 20574.5673 20863.2808 20829.5458 26202.8755 22087.8129 29339.9068 22026.1968 22213.6060 770357.2007 1214117.6440 62622365.0600 64097092.8500 63300163.2200 64215767.7100 63883210.7300 63396006.9700 64615762.1100 64774674.8600 63008366.5800 64172487.1600 61876830.4700 62795662.0800 62790043.0400 62283730.1900 62009762.4700 68171087.4400 60983917.0700 63725616.9200 AMINOADIPATE 9572522.1930 9388371.2420 9304932.3480 10062521.9800 10059878.2700 9409556.1660 9152792.0780 9640640.3340 9211168.6930 9299929.3590 27504.1448 23251.4167 28668.5927 28659.6634 42149.9445 17092.7559 20967.5744 34495.9841 20339.9233 20419.6669 20409.0904 32904.1385 20920.6917 33387.4194 19309.1156 19544.2421 2850473.5470 2616409.2080 9570703.1000 9613576.6710 9706469.7990 9647404.8620 9501873.3060 9728278.7730 9769045.8770 9895697.7560 9827716.0080 10053447.1200 9477794.8510 9521538.9370 9563750.3810 8332218.6240 9919554.1730 9041043.8970 8861540.8650 10415899.7000 AMINOISOBUTANOATE or GAMMA-AMINOBUTYRATE 8092944.7840 8093237.9910 8432475.8080 8629224.2540 9040069.7170 6145146.1430 5994296.6050 5746054.6800 5678957.2530 6047467.0850 666802.1945 697509.1135 580325.9997 453280.4888 1064522.6470 179436.2020 424003.8163 153401.5719 395200.8344 635304.1607 748334.0161 838839.8542 336604.2037 1019181.6610 486948.7663 330772.1186 18346868.1400 34014375.3100 10168536.9400 10051311.0300 10061901.7000 10097305.6500 9880233.0230 10113681.8200 9855345.2570 10123734.8200 9989071.2890 10516652.7500 10074370.1900 10313130.8100 10318861.0000 7408047.9440 7617381.2660 7093235.8910 7079713.2690 5794743.2340 ARGININE 8093836263.0000 8053193084.0000 8016652432.0000 8229616744.0000 7910814009.0000 6618383999.0000 7513482443.0000 7313133765.0000 7836271886.0000 8796297439.0000 44857070.5400 77620123.8200 12090414.3200 78802.4820 48731.7117 3347225.7620 1182500.1210 45939.9229 837071.3136 942082.0381 38497.1404 42466.8037 9749636.0160 44648.8719 3228011.9700 2929950.6130 1659174853.0000 1815775021.0000 8708803819.0000 8690782328.0000 8707919004.0000 8643127754.0000 8741475995.0000 8721006486.0000 8695506417.0000 8780566992.0000 8794866910.0000 8808363221.0000 8744336736.0000 8608002442.0000 8674620498.0000 6462703906.0000 7310369153.0000 7112542221.0000 7582559712.0000 8086752694.0000 ASPARAGINE 76696795.1200 73713833.9900 70465719.9600 76833088.2900 76886054.8600 394322.3372 423596.4210 362816.9664 386679.9218 344590.7141 43940.1828 30738.7804 73499.1172 53275.0820 792565.4611 30086.7783 31583.4804 511585.2405 31400.3175 30401.9639 31401.4400 340841.5188 30370.0450 118279.1292 29625.6355 29618.6314 9734409.7540 9518503.9990 45598591.1600 45277379.3100 45080719.4800 45667863.8700 46501353.1100 45742739.7000 44747135.7700 45289582.8300 46425354.0200 45779980.8500 44562301.8400 45449021.2300 45364015.8400 7501807.1750 5638534.6560 6754492.0950 7264953.4930 393549.6401 ASPARTATE 21201913.5700 27829537.2500 19337909.1300 21961157.0700 22114892.4100 162334.9889 169357.1413 160706.5286 163404.9599 115356.5490 37998.1703 5544906.7800 60604.9840 62904.7473 108522.7317 38177.4127 40543.5836 76933.3667 40628.5841 41040.0983 43080.5129 79485.7136 1154061.7820 80180.7459 43675.6008 38709.5843 1915818.3040 376032.6926 9207806.0020 6363190.6530 8823883.0310 7618160.1120 9156038.5320 8794709.2510 9021710.5540 8170110.2980 8484713.2240 6067191.2590 8519364.4790 3728617.6920 9270924.9330 186771.9304 169912.4157 168575.3130 157475.4450 146398.9232 ASYMMETRIC or SYMMETRIC DIMETHYLARGININE 96841607.1800 81338795.9500 116809496.2000 86294324.8700 76839900.9900 105080603.3000 91004755.4400 122218674.3000 95174122.4100 88924882.0200 53196.9122 48651.4949 36100.2839 36220.4969 46476.3742 29498.3340 28394.8646 35548.0609 27945.7513 27038.9479 27464.0641 41435.6780 28868.7375 39234.0700 28020.2183 27308.7699 25878713.6900 73065772.1700 109724824.6000 119662754.4000 121469560.6000 127810725.4000 113426036.5000 128247178.0000 118264266.9000 118401250.7000 121518744.9000 122332815.6000 90523829.4000 119850931.8000 127765012.8000 138130593.9000 73106456.3400 118037531.8000 120815867.6000 104832603.3000 BETAINE or 5-AMINOPENTANOATE 1021305384.0000 1234080182.0000 1217102016.0000 1233277883.0000 1283086303.0000 553302477.5000 765101027.9000 851642433.9000 862547080.1000 704667629.3000 36816735.6900 33627644.1000 25127959.0200 19105170.1900 12853500.4000 6132993.2950 21093469.7500 2587177.8930 25091251.1300 24635864.2700 32895456.9600 18359239.1600 44217372.2100 18900991.4900 24664397.2700 24335236.3600 1894465519.0000 2527439768.0000 1148528125.0000 1143477927.0000 1143103726.0000 1159659891.0000 1085408391.0000 1169637509.0000 1193445834.0000 1191854746.0000 1127645054.0000 1214027050.0000 1169003413.0000 1190647547.0000 1169305620.0000 735119685.8000 984623812.3000 1053278485.0000 1192323166.0000 863574734.5000 BILIVERDIN 155039.4272 107689.1172 113314.4008 151505.7776 196427.0117 177821.1775 675344.7858 178068.6731 380979.4325 146041.4880 44383.6819 30827.9082 120938.7347 36420.2106 91347.8616 138609.0409 42240.2426 77400.1535 35447.0802 42212.2976 33979.9027 70533.3893 27087.5724 60588.9534 26682.6322 25875.2949 4931766.4040 7066481.3800 1142403.8780 1000474.8160 1110833.4740 1036790.5950 853278.7945 1174298.9040 1108234.8890 1129604.5230 1152436.4230 1196700.4860 1144585.8000 1084669.1810 1077143.6870 1204955.1400 864932.0645 965288.6790 1045953.6940 153896.9842 BIOTIN_peak2 21725000.1600 20526389.8300 23077922.4600 20958625.1100 21733075.9400 185748.2760 284750.2996 142695.5778 209042.5543 214559.7326 9581.9174 12991.1136 37282.5649 17719.3366 56970.4040 33328.9794 24126.2771 8586.2511 7154.0459 9311.9658 16780.1171 20792.1437 13590.7982 13218.0436 9359.1854 9080.1486 34834.9687 18371.0388 22586266.9200 22842986.5800 22485140.3000 22013428.4600 21954553.6800 22129098.1600 22738434.1700 22311824.5200 21867226.0800 22451590.8600 22416575.8900 22453068.6000 22764500.3900 170917.0968 368312.8388 166367.6434 267826.0777 145446.3643 CARNOSINE 26308712.6200 26393867.4700 26274998.7100 25413732.4500 31319338.3300 30777239.8900 28060748.8000 28365275.8100 26468735.7100 29043802.0600 28277.5269 27319.0838 27241.5824 27039.1387 27503.2382 24948.2504 24205.4956 24440.2052 23197.6674 23254.6374 23369.2126 24361.0640 23701.2242 24738.2183 23766.7233 24060.7723 31514.3526 27926.3288 30685938.1700 30210488.9200 30459931.4200 30255287.6000 30348904.0400 30453518.2800 30736366.3000 30546637.3100 31798894.3000 29959609.6200 28809468.7000 31039314.3900 30145186.8100 30046680.1800 28599483.4500 32386333.7000 28740010.7000 28455566.2600 CHOLINE 1538562957.0000 1497855315.0000 1284840886.0000 1547050847.0000 1757301111.0000 1794916826.0000 2340866849.0000 2441906847.0000 2433077122.0000 2403298380.0000 4777854.1970 952400.0330 3827533.2140 1215600.0610 765481.3616 34732.7282 278109.8298 313176.2980 222869.6558 1414188.4690 633522.6017 117420.0181 726854.7332 251331.3658 626431.3886 661305.3064 841799023.6000 1366563716.0000 1484628591.0000 1505864765.0000 1510786640.0000 1528778493.0000 1508505622.0000 1502530296.0000 1508522563.0000 1420877149.0000 1427737480.0000 1399159877.0000 1563837085.0000 1598321440.0000 1568926845.0000 1925483220.0000 2091820564.0000 2010541762.0000 1659766169.0000 2765367669.0000 CIS-TRANS-4-HYDROXY-D-L-PROLINE 141807698.2000 138749778.6000 140624549.0000 125588541.8000 148894910.1000 74448471.1500 96213873.1800 111785178.8000 103830546.2000 81418980.8700 21054.8610 50689.2215 113266.7706 18116.5823 27820.0533 22974.0390 21342.9375 19057.7105 42262.5439 13679.2259 13126.5639 33017.5889 48248.1457 19920.9985 24581.2046 13085.0904 83811230.1600 154733061.0000 384241294.8000 390364458.2000 398189378.0000 331720630.0000 379841821.2000 393313648.5000 391450754.2000 385068825.4000 389247651.6000 387063881.7000 380253883.9000 387353989.4000 391900520.9000 127595929.7000 138808977.3000 160491381.4000 190534842.2000 136071769.4000 CITRULLINE 4262222.7740 3844681.1090 4089222.6800 3969339.3690 4152889.2370 4056594.5010 3792764.4300 3564300.3750 3380355.4640 4065138.5570 22257.1341 15448.7048 27161.7393 27615.0949 41386.1136 17852.2636 17677.3750 35559.5952 16903.3826 16907.9127 56057.2006 31401.2579 286917.5742 64036.6992 16498.4967 16392.6823 17048700.8500 18759387.1800 4158289.3180 4177017.4190 4209896.6700 4075503.5440 4275417.4960 4149269.7520 4060817.0840 4127724.9510 4261350.5560 4211040.3130 4079543.6030 4277931.8590 4071137.2910 3829445.1950 3717884.7140 3823956.0250 3276563.6090 3865449.3120 CREATINE 562210289.3000 660319076.8000 740378502.0000 729529986.9000 637770588.3000 377911398.8000 470623951.9000 537292808.4000 567653031.5000 530140177.3000 57471.8863 43481.8673 44365.1383 38376.1068 57257.4249 25130.5376 30053.4536 53856.1300 30201.8166 30534.2662 117390.2076 42091.4259 207655.3767 42895.7965 29127.9651 28529.1305 363417139.6000 424718094.5000 526917512.6000 526239258.8000 531957558.4000 495769303.4000 513883028.2000 539153713.3000 524978574.7000 565306818.5000 559844149.5000 556633947.3000 551093875.8000 519320868.4000 541655240.7000 342992967.3000 457811400.9000 501629917.4000 478116801.0000 603880367.8000 CREATININE 699491959.5000 730071255.1000 671205578.8000 735712974.7000 1112303473.0000 594647568.7000 710891890.9000 729414862.8000 731813994.0000 645530919.2000 186569.5568 27221.1177 375928.8896 37960.4825 435522.2289 35649.9970 744461.5841 1067043.2040 555889.1309 562251.0528 578639.9195 776281.7086 187671.1613 1299303.7950 100102.8350 1732765.7680 779376946.3000 962628471.3000 643524242.1000 641868943.0000 631231840.4000 656505688.8000 628574393.7000 640096817.0000 595179572.3000 605215198.5000 596858081.6000 557323964.5000 642216809.8000 731284944.7000 680219956.3000 729192621.2000 822906423.9000 736841370.6000 606718474.4000 934181041.4000 CYSTATHIONINE 9918290.6370 9466688.6480 9478128.3190 8990905.4440 11762493.1500 12120308.6600 9443818.3890 10698756.0100 9370644.3980 9837985.3470 34131.2446 30885.4111 30602.5204 30659.5568 40232.8767 24568.5374 23545.4798 30563.6843 23245.8246 23295.8332 23305.7309 35125.3797 24472.2764 34027.7031 30696.8227 23388.1861 907831.4451 1559713.7130 10661075.7000 11228956.5300 11080463.3000 11268441.0200 11306025.6600 11289681.5500 11164061.2600 11211372.6700 10896117.3900 11378614.7300 10711523.4800 10993354.7700 10887105.3600 10499558.5700 9147686.0410 8803702.8800 8666740.3100 10267043.8800 CYSTEINE 1099056.5930 1029701.2890 1253237.0690 1258532.9700 1106042.3280 833638.4746 1007346.8890 598985.5150 642892.1585 610612.9272 23427.0243 19903.3360 31081.7073 31072.0263 48592.3171 18531.5004 22732.4730 37399.6063 22051.9908 22138.4466 22126.9799 35673.7706 175441.2485 36197.7306 20934.4172 21189.3349 636003.4399 676636.7508 785260.7576 857321.7378 670665.8342 509159.0454 720733.6785 758553.7296 739753.1182 760193.8122 445056.7931 732122.8666 734878.7931 715390.5679 743294.6568 1320843.2640 2014894.3730 1079451.3710 853996.9391 699743.0102 CYSTINE 1584978702.0000 1590915784.0000 1625248328.0000 1548798821.0000 1598040292.0000 2542281810.0000 2373959360.0000 2382093918.0000 2317041701.0000 2676547327.0000 45199.3249 26171173.5800 173442.2725 45010.7501 61909.6617 80777.8080 89035.4332 46757.7507 34161.1510 33113.7304 33127.7995 47724.7027 2448672.2310 52278.2918 648361.2361 545176.0600 105911039.4000 108991968.1000 2031626382.0000 2017465066.0000 2058142424.0000 2047357717.0000 2041361950.0000 2036981552.0000 2133087522.0000 2106347806.0000 1981442062.0000 2118631135.0000 2079145915.0000 2068980529.0000 2011497937.0000 2209783949.0000 2434187583.0000 2275173498.0000 2167776780.0000 2403497190.0000 CYTIDINE_8.261 6554504.3270 9605046.7030 6897089.5410 4690062.5300 5967657.6440 3971505.2930 2480353.7850 2054209.6890 1589603.2290 2752342.6620 61777.3438 44082.2990 43495.8124 45776.3417 77968.1322 27514.2451 30804.9085 60661.7886 29860.0245 30495.3780 30282.0165 56458.5090 30521.7632 52317.2032 29984.6701 29510.8924 126707.3222 27125.7684 6870591.1100 7007646.3820 7388338.1780 7039929.3100 7002203.7460 6836322.2860 6807300.0550 6706593.2000 6281557.8130 7572071.2940 4671940.4070 6770740.4280 6584841.1060 3216114.5420 17478.2963 762470.0822 1718406.0610 2311643.2990 CYTOSINE_peak1_1 36596559.8300 51986277.3300 34933516.1600 26527436.0800 21854745.0800 23157175.0800 14216399.7400 12308907.4600 9892704.7340 13997525.4000 828604.8098 68448.1620 692497.1395 467522.0822 431166.1641 143793.9652 557538.7581 2416842.8990 735645.0767 1255768.5790 773550.1048 1099298.7880 928408.9163 1913128.4690 841167.5732 857106.1193 150518.3151 462789.7818 13590036.4100 13533552.9500 13995052.6200 13449493.1700 14015901.2600 14688613.6700 13415191.8700 14913655.4000 11122382.1000 5224569.7040 11389233.3100 11972076.3700 11716613.7400 17669371.8500 156627.0084 4730055.5550 10041927.1600 13088810.5400 CYTOSINE_peak1_2 3101424.1260 2897525.5580 1768081.5580 3090874.8430 2948320.8860 1976929.5820 2675897.1080 2468947.2550 2270310.8670 1950821.2320 185771.6647 219906.4250 361379.7213 196151.4268 325685.0731 295234.9478 242669.4345 417076.4214 154205.9716 155332.5477 138895.6348 248654.6994 335533.7211 755743.3988 290581.5480 273719.1867 1288855.2040 1821322.0840 4023765.2340 4308363.8350 4497508.5650 4056251.3320 4201549.6460 4423883.9980 4085985.0580 4091082.8700 3610130.4670 4018096.9070 4171130.5830 4733062.6920 4356788.1640 3549220.2560 3404259.1550 4105444.2460 4554216.9590 2383949.5170 DEOXYCYTIDINE_1 41785897.4000 40741284.4300 41817217.4100 40499897.1600 43107998.9300 19684462.1800 31626402.6100 34658292.7400 39590004.8800 16561891.5700 15128.1280 13582.4929 14557.1629 14365.9207 22060.4898 8603.0434 10511.0007 15112.2079 10219.0997 10847.2267 10408.9819 14548.1316 10867.1191 35577.6581 10256.7206 10376.0946 198780.7678 352949.2913 34933061.1100 34656670.5000 35457746.1900 35301215.0300 33586331.5900 33799771.5400 35061886.8900 33726069.8500 33719023.1000 34987414.3500 35049050.3800 35239006.1600 35944995.7100 31374037.3400 37118314.6200 45071942.0500 57551879.5400 53532883.8100 DEOXYCYTIDINE_2 4415704.6870 4432342.7800 4663352.1000 3740999.4690 4229436.2160 370103.1772 788381.4665 850284.4133 633784.1216 365250.8210 16935.0327 14316.8631 18631.6381 19148.9597 29602.1417 11399.7325 14329.9466 24682.6687 13665.7398 14210.0250 13856.6682 18581.7484 14441.9949 23973.1876 13415.9664 13277.5693 20149.4688 17539.6389 841552.4623 844800.0198 854316.3142 872521.3101 737826.3732 746568.3941 842159.5555 841862.8437 787365.3755 860069.0762 793060.5128 823701.8601 812402.6526 11558636.0700 30475.1143 13050845.8200 12148192.8400 798526.3518 DEOXYGUANOSINE or ADENOSIDE 283062.3894 690318.1740 625317.3844 837360.8919 802799.5028 233513.4767 337133.0711 332661.6800 316380.0097 141880.8900 1140844.7540 934194.5968 57228.4661 68884.2821 64009.4812 33119.8825 60014.5533 218840.7924 1076949.7690 124161.3625 641302.9761 730947.5863 52195.9589 44093.1553 498488.6439 497212.4685 715408.8321 843157.1834 10595319.5400 10525548.9300 10663808.8100 10714002.0400 10297323.7400 10637151.6400 10629437.6700 10848934.9800 10802103.4500 10970415.0200 10663818.8700 10624186.9000 10554890.0300 2021407.5880 1063956.7390 2250808.0940 2762333.8560 231314.3904 DL-Stachydrine_6.358 19854446.9400 20439619.5700 19733887.2300 19976663.9300 20955770.3400 17128423.8600 17480990.6400 17565016.1500 16684064.0200 17865736.5100 22196.2710 65567.2330 70783.1007 56030.0833 79269.3595 90445.6393 46749.9497 95110.4188 43423.5272 44437.8340 42227.0215 56509.8818 47481.1599 232807.1306 118014.3256 50547.0912 6336762.9260 10838197.5900 19189885.8200 19326300.5900 19462446.0300 19500951.5100 19019269.9700 19284948.7100 19451875.9200 19676791.4500 19748630.3600 19625575.3400 18996358.0700 19435868.5500 19167061.6400 18502269.9500 19617248.5200 18571322.6200 17926326.2400 18402069.3800 ERYTHRITOL or THREITOL 1262743.6770 1313771.8730 1438531.1140 1713031.7380 1238810.2470 457792.3470 1252079.1390 852669.9373 1048103.6350 921055.2427 27989.2424 21747.7493 40993.5914 25704.1890 46398.3460 20741.0828 20920.2220 29772.9336 18906.0386 18385.1876 18739.6331 21910.7483 20031.7066 23501.0418 19934.3764 20043.4513 153277.2838 97501.0025 1139019.9890 1135968.6380 1175587.0880 1217170.1450 1157324.4880 1146669.5470 950842.9743 1273720.8320 1019132.2550 1201448.4480 1229782.4530 1170355.0750 1188493.0960 1114141.4470 1076279.1560 1157105.8640 1104841.6860 924102.0736 FOLATE 23684568.0300 29094851.9300 33816490.1000 20898123.7400 19591824.2300 75533017.5600 73759649.6000 67704198.3200 69233559.8800 69283254.5000 40247.0412 31467.0963 42550.6261 29717.7677 49509.7243 22880.4563 26375.8755 27455.9030 21773.4525 22332.8135 22169.7639 26817.0170 22964.9648 29429.2605 23246.1724 23887.9864 212235.4664 644165.3029 57491681.4700 57212559.0600 57024946.5500 56716677.6000 58430415.5700 58368501.3000 56671360.5900 58074800.6000 57422560.1700 56846969.7000 54066102.2100 55857454.1500 56819609.4000 79433723.2600 77988693.9400 75957968.5100 73127750.8300 69132224.5400 GLUTAMATE 801467921.9000 788207305.9000 797122412.0000 793865345.8000 801083421.0000 143494716.0000 159828427.0000 162327376.3000 163569095.3000 171777033.6000 343636.4929 40442747.6300 59971.3723 26319.6320 38639.3144 15068.3734 18410.1924 26469.2831 65078.9488 99532.5027 192171.0181 25481.2941 30886.4310 27668.3051 271318.3792 41647.3672 107117435.8000 217086199.5000 459152452.9000 467792731.5000 467610659.1000 458224821.1000 459114129.2000 462864205.7000 464087429.4000 461111357.5000 457911147.5000 459584099.4000 466385016.2000 469355751.6000 473591014.7000 21438946.6900 191575221.7000 69999892.0800 34088736.6100 204507881.7000 GLUTAMINE 60777958.8500 62010527.6600 59215652.8500 57171595.2900 59664808.1200 561349564.4000 619191715.6000 706014491.1000 734066416.6000 814903367.0000 24434.2732 42751.9086 28579.1952 29300.8998 80850.4012 17907.4445 19590.5359 94098.3342 19118.2867 24549.0784 110797.1828 38712.3652 338289.4276 42230.0207 17222.8973 18237.1553 581415474.2000 325105791.0000 360470324.9000 357156786.7000 361482443.7000 348136755.0000 359317545.0000 357428228.0000 352437627.2000 361581459.8000 364544585.5000 367434283.5000 356987576.0000 355452882.2000 352468913.8000 473187903.3000 567932439.4000 628686872.6000 675677791.0000 737395166.9000 GLUTATHIONE DISULFIDE (GSSG) 783441.6551 707148.2382 623228.8865 538271.9218 814049.3184 17814.5155 57471.1294 30140.1027 84144.5732 106897.2063 22460.9127 28138.9705 21169.7267 24053.6566 33882.3158 16494.9839 16039.3199 27466.3072 15326.2612 15370.3559 15235.5756 26446.3813 16155.3738 28307.5793 15656.1554 15456.7068 68271.7916 18311.5977 519285.2713 510886.9502 493296.8891 485644.7375 265333.5800 501521.3791 501663.4604 557913.2597 523030.5664 525315.6142 506265.2081 518073.7241 491840.0492 1683783.7360 2595438.1830 1263872.3790 1943997.3870 78155.1327 GLYCOCHENODEOXYCHOLATE 4508398.8480 4933799.8240 4729120.7560 4667464.8700 5077563.8810 675272.9555 3882199.9630 1827570.5310 3619207.3280 3332529.5960 36524.9461 28237.2223 106700.5506 34804.3495 68646.1224 155722.5798 73665.7693 79281.4660 28942.0668 48044.1412 35767.0480 66898.1524 25661.2081 52450.6927 24649.5575 25324.9352 21989379.8500 41770865.6000 4291765.3690 4369575.8550 4253823.6750 3313625.0490 4105497.1460 4232189.2200 4364547.5090 4409203.1940 4527413.2580 4388940.3910 4300704.1440 4187758.2300 4246904.2650 3573704.4520 4889231.6960 4037426.7380 3718680.7990 1817894.8420 GLYCOCHOLATE 1544962.2920 1775040.3800 1592145.0380 1543937.5190 1809182.4970 1363360.6850 1711925.7120 955362.7712 1496853.5360 1056272.1240 14257.8279 18239.1884 51432.1225 22975.4501 74385.8519 48188.0729 66185.8356 11211.0071 10161.1237 14090.3745 17421.3579 27216.3928 16593.2955 17478.9180 17755.9688 19945.2896 17189302.3300 27650.6839 1533400.1760 1614378.7650 1500179.0840 1369956.2050 1591832.4930 1553869.0580 1596409.3710 1615521.5240 1582682.6430 1540322.1530 1562530.7920 1525111.5770 1534091.4080 1425101.1750 1715534.4870 951223.8913 1483486.6050 859013.7280 GUANIDINOSUCCINATE 1421562.9740 1424157.6670 1687622.1230 1561723.2100 1562027.7660 439442.7118 755012.8356 849723.0385 867340.8796 899229.5572 42487.4348 36748.6310 33707.6223 32279.3082 48476.1897 19016.6344 23786.8567 45478.2016 22966.5060 22204.7405 22615.9939 32252.9710 23803.2236 45415.8815 21809.4530 22373.4911 1511261.3620 3086572.7490 927536.8000 882043.5750 957226.2698 993719.7070 728102.0274 981584.5895 925103.6908 967660.7117 843152.1993 926487.0861 902252.3264 933282.7333 989957.5575 280557.3343 954761.0448 529132.6253 816803.3701 888753.3366 GUANINE 13323070.5200 12787007.5300 12703515.0200 13689379.5300 13573000.0200 343239.5177 348642.9796 341044.6117 354459.9268 347041.5509 432153.4052 777736.2580 48869.8573 2166699.7900 278131.4614 92239.2444 135778.2537 420188.8847 512808.3860 570298.1821 857841.8599 746490.7836 54471.2478 380202.9985 387140.0282 416142.6365 182511.7634 526621.5176 32271976.8400 32230839.3600 32293985.4100 31393140.2300 32384407.4900 30506709.7400 31570629.3400 33068309.7800 31708880.4100 32198889.2700 31200312.8300 31841418.2200 31990987.5500 6274758.2250 341841.7465 2903599.3690 3932707.2430 457498.4030 GUANOSINE 2114915.1020 2003717.1980 2230478.3710 2088855.0980 1832905.2900 56290.4472 77740.2854 53349.1983 84008.4117 59044.2102 28507.0920 21527.5640 34463.2279 25262.1777 32110.4036 18250.5105 21093.8609 27263.8230 30512.0789 27554.0684 18379.8570 26016.1232 30281.1134 25162.8459 19584.9257 19246.5576 255241.9806 609249.8761 2757459.1000 2832008.6580 2820539.4910 2895673.1330 2819730.7180 2836291.3810 2927419.9580 2931922.8950 2830342.1930 2588694.4810 2701561.7470 2832018.5460 2866763.3370 1860672.9900 83677.4402 2046678.7230 2230255.2010 59061.0492 HEXITOL 75022029.2300 68345347.3500 68381205.9700 65496660.4400 65122137.4100 62713353.2800 70022709.8300 75126658.7900 70468875.3300 57042214.5500 40672.2851 33863.5588 38505.8703 37240.0471 53344.1207 24362.7560 28833.7835 37902.0328 26569.9402 27673.7843 26287.3932 36190.3384 27408.4886 44064.1991 26638.6004 27142.8417 1125413.1810 897430.9975 75639022.0200 76474248.4500 75227177.7500 77249543.4900 75526062.3400 73994024.0100 74327304.0200 77182453.9700 74819199.6700 73989298.1200 75325127.7800 68724422.7500 73929549.5700 69748375.5700 74368654.1000 73641615.4600 72622459.5400 75240720.8800 HIPPURATE 49488203.1100 45685110.5800 51353605.1600 52266852.3700 50979638.0900 13441496.7900 62039571.7800 37977239.9900 63994409.0300 58231882.1000 45401.1009 33712.7006 138307.4554 41178.8250 99666.6191 149584.5559 87834.2227 95944.7244 34597.8011 47564.1583 41872.7467 85149.0021 32520.0116 80132.0452 28625.0869 28600.4789 2887606.8050 9299815.1610 82018673.3100 80682123.3800 82040989.7900 68445146.1900 80120719.5600 81007608.7000 81833802.8000 80677196.3800 81121433.8600 86360936.6900 79778967.5500 80337959.2200 81393972.1800 49424342.8100 47258890.1500 51999350.8000 51142382.2500 40515423.6700 HISTIDINE 2857780001.0000 2800031894.0000 2815910577.0000 2831101491.0000 2906140127.0000 3193186387.0000 2883789809.0000 2908344975.0000 2822699427.0000 2903756585.0000 38575400.9400 51364841.7600 1901655.8860 36106.5507 122985.7390 113641.0967 555436.6241 138317.0252 371395.0106 376832.3749 739684.1330 85775.4630 2325901.9000 45078.4005 337748.2476 496249.4507 1159308864.0000 1354418438.0000 2723519511.0000 2806833866.0000 2762595871.0000 2792516118.0000 2780894923.0000 2778734575.0000 2832277968.0000 2809964718.0000 2803376036.0000 2904154986.0000 2778285141.0000 2763417119.0000 2784688668.0000 2985298597.0000 2862580306.0000 2844826933.0000 2723018806.0000 2854900010.0000 HOMOCYSTINE 9552121.2460 9158201.8460 8897119.8510 8723547.0830 9887791.9310 3712479.2470 3153143.3960 6163128.8470 5447602.4120 8418718.7320 39233.6803 32185.5297 37609.6347 42024.8554 65275.8628 29104.4136 27855.2565 50772.2767 26892.3614 28176.2247 27475.1290 47521.8782 28348.1548 49137.4278 27181.3180 27385.3590 292380.6585 32557.6462 10971027.0500 11606804.8400 11369586.6500 11716480.4000 11301952.5100 11481009.2600 11183921.6300 11588482.0900 11553438.4400 11735495.3900 11209172.8200 11475866.0900 11330863.6500 10615156.1700 6238758.3900 10444479.5100 8579128.0850 8612574.3710 HYPOXANTHINE_1 464501409.4000 464094590.9000 458111992.8000 291277515.2000 285179665.3000 397889729.7000 423413312.3000 342822169.6000 355473978.7000 500025035.6000 44958.4212 41933.9111 97379.0772 48620.2864 74622.2444 48802.6424 41037.8999 51815.3677 40445.3322 35263.4757 37699.8453 43653.9584 40639.9492 46763.5928 40819.9610 40720.3126 142391983.2000 272858.5394 206869037.2000 211921777.9000 207900138.3000 203477265.0000 203399945.2000 205360076.3000 205662995.7000 210061078.5000 210869040.5000 213133333.3000 206489291.3000 198748107.8000 209558865.4000 3126180.8610 916700.9160 2726235.4120 3693497.8920 310481597.2000 HYPOXANTHINE_2 53477553.5300 58374179.2700 53306151.7700 52675894.7900 49743944.5900 30361550.1800 32642557.2300 26721009.6900 34937092.6500 30068541.8400 120581.0118 133204.6277 267298.4134 145026.8643 264490.9568 110667.9330 98104.7060 205302.6145 80849.2399 90258.4417 87256.1371 111300.6829 89706.5726 127120.7713 91119.8546 93486.3143 2599317.3610 280564.8881 60354727.0300 60370994.3000 58821978.5800 55141867.4500 60630354.9300 59442186.2600 58283193.1200 62548116.1900 58670676.3400 62269694.5100 58638144.0400 58041588.9200 59031965.4500 56214868.1500 47419943.8700 55234173.6600 50833765.4900 17404925.8600 INDOLE-3-ACETATE 2543996.7490 2179568.8660 9552264.4550 1186913.1620 1015679.2970 10894491.6600 10990480.7700 1115258.2410 6339488.0780 12421412.6300 95721.2099 79926.2038 68582.2593 66749.2466 62134.4928 84686.9483 51393.4228 67234.8321 127965.8105 28980.7212 64785.1700 38764.7710 48021.3963 36179.8712 40502.0540 40963.7546 540934.4600 143497.5800 21663201.5800 10550289.6300 22708465.2900 17976165.5500 18252319.9300 23121298.9500 23714721.3800 23825823.9700 21499864.0600 21626467.6600 22689076.1200 17257643.3100 23941990.8200 8319770.8550 27462937.0200 11229589.4600 23728571.7800 476779.3171 INDOLE-3-ETHANOL 14638484.6600 12708080.4600 14530132.1000 13961323.5600 14347025.9200 189971.8212 83820.2217 185477.4513 76031.5471 169179.5564 48811.1690 36763.9343 170771.0483 52553.1547 100423.9888 227810.1379 107767.3455 130678.2836 42340.0141 70284.8773 52324.4359 97866.8434 37626.5094 86986.2890 36870.9723 37048.4292 165216.7329 136965.1370 8120808.7750 8103148.4130 8230266.6260 6325864.3790 7958250.3700 7856932.8480 8267244.7610 8904867.9690 8932915.9390 491215.9535 8120842.5360 8273271.9110 7989670.4050 13970630.4000 1525770.5220 13724988.5100 228283.7005 218641.4360 INDOLEACETALDEHYDE 4949013.0150 3782198.8010 4276799.7400 4874133.7100 4970580.9970 65417.7280 46559.9880 112916.8286 97901.3639 78244.2830 41949.0751 38777.9662 100061.9244 45228.8745 71643.4882 45884.7603 32161.2876 63112.0297 31240.4747 31335.4396 32340.1797 40649.8212 34420.8802 44880.6750 33974.1526 34523.0399 49962.4514 64306.0798 2346306.2560 2379434.5380 2377218.5360 2219664.5960 2335836.8880 2358264.4070 2493695.7750 2256737.8230 2315345.1760 2416224.8390 2374181.0310 2382779.1070 2290315.8650 2575093.5140 6854729.6910 2990707.8050 298786.9217 166179.6059 INOSINE 372966.2170 303624.7574 335830.6488 270582.8333 210504.7103 210976.8280 255553.0892 67121.0509 59495.8367 53494.2079 32384.6484 25864.7065 45732.0566 27762.8532 53536.2286 23138.5526 23338.3986 29569.9609 21025.4239 20073.3699 20905.7545 24940.6344 22347.1793 26858.6271 22238.5987 22360.2816 56267.3194 38026.2601 933055.3457 916957.9148 921114.6540 888383.4004 919960.2632 901161.0953 925016.2203 914875.2899 861567.4930 931969.5779 924217.9566 920104.7255 897282.7213 182788.6044 26861.7124 136297.8032 96728.2192 50063.2203 ISOLEUCINE 6775100593.0000 6455434662.0000 6391973806.0000 6484390174.0000 6681227354.0000 9521314277.0000 9720098094.0000 9740487036.0000 9530181690.0000 21487354295.0000 83480493.0000 108037733.1000 7841283.9620 6217837.6520 3055332.7600 2952747.8720 3081950.2530 2875856.7720 2739702.9890 2790557.8540 2935651.7750 6571060.1260 3665020.2600 2669829.2910 3046779.7130 3048181.9370 1482084881.0000 1825666782.0000 7561293709.0000 7597284503.0000 7536936594.0000 7596539698.0000 7453636387.0000 7558842048.0000 7668177702.0000 7522890777.0000 7548423130.0000 7739360567.0000 7586090970.0000 7573432896.0000 7577898016.0000 9179741150.0000 9675184991.0000 9380896960.0000 9276667827.0000 10305124190.0000 KYNURENATE 11595068.9200 10566133.5300 9958919.8610 11326949.4400 12219870.1000 9503713.1990 10481700.9800 4476676.3250 10252049.1900 7942852.0820 56839.5010 60904.2484 111587.3729 53586.3879 80053.7658 46404.5634 41136.6321 61666.7989 32991.8288 33625.4363 34513.5065 42516.2401 37615.1810 57882.6717 42384.0305 36767.5913 4958064.1430 112823.8760 10650168.0200 10682645.0500 10430699.1200 9807790.2820 10491810.7500 10097310.8800 9830441.6400 10305798.9500 10320933.5400 10802662.9300 9724190.2310 10463070.4600 10475927.4000 9954097.1440 8878459.2550 9682321.6280 8065906.0680 5426303.1580 KYNURENINE 15658056.6500 14827069.8800 15009824.1100 14768264.9700 15362472.8600 10802945.4600 12600719.3900 12913379.1000 11175936.0200 10795734.3100 213168.0649 32978.2118 100890.6334 626868.0212 166983.2231 181998.6531 224208.6435 185431.9569 114497.9460 148839.6334 104112.7616 214258.6061 35356.9923 75819.8323 22780.8632 25086.6929 39652328.2700 53134951.8600 13568957.2400 14080920.0300 13585049.2700 14086387.9900 13556699.8700 13803852.0500 14263889.9200 14049805.8600 13436414.9600 13808823.7400 13602199.8900 13675562.7700 13828910.8100 13659747.3900 15142045.2000 12758832.4100 12784927.3400 12875330.4900 LACTOSE_7.126 168939.0446 320235.2072 211029.6261 336942.5171 349294.8515 1562584.6840 1795773.7710 2351507.0620 1961572.6060 1896197.7040 20181.5329 16175.0373 21921.3522 20380.9747 23189.6920 13795.9610 15971.4113 21167.8053 15165.0361 15108.6021 15436.8028 18595.3080 15494.2228 24627.5942 15174.3232 14993.7701 310404.1005 131817.2279 1138008.1760 1145712.7790 1162066.5900 1115044.5420 1016626.9660 1142143.9450 1185474.6150 1156628.5410 1167269.0840 1167991.6290 1119603.3150 1139060.8020 1098750.4380 1820951.4240 2319484.3440 2016106.8490 1945143.5910 2181329.7530 L-ALANINE 158628210.7000 154834502.8000 157780602.7000 160835091.2000 179481641.0000 43802950.0600 43959727.6900 46108242.9400 48055697.6400 57084457.5000 305763.6107 11343399.5300 431239.5002 15695.2160 2205345.5340 188663.8417 501012.9629 2203866.7140 449999.5923 194425.6063 697072.6925 914961.7860 1065068.8920 305321.4244 44545.6066 110523.5364 134589596.2000 197769254.0000 152643165.9000 153803011.2000 154100058.2000 150530288.3000 156115859.1000 153230367.0000 153648087.1000 153423693.6000 154652730.7000 157829230.6000 153077724.3000 154154390.8000 156227113.9000 175072771.8000 85669883.9500 174026257.6000 215912982.0000 59989039.1200 L-CARNITINE 324358717.3000 332508733.2000 301367564.6000 346537648.3000 341245260.2000 221054717.6000 240445771.4000 248041872.8000 235834064.6000 220504173.1000 44857.6278 40325.7869 4440023.6630 243665.3982 303877.1395 30862.7244 230250.6055 121276.7980 34688.6670 77947.1116 105427.8307 41599.2671 149792.6560 99278.8230 97856.2551 33542.3241 2622408520.0000 3805230139.0000 310206395.7000 306896813.1000 306184869.1000 308453208.0000 288413198.3000 304047437.3000 306818440.5000 303064543.0000 306265584.0000 319802282.4000 304568436.9000 308625500.5000 303319543.0000 343404589.0000 305351356.4000 309516941.1000 297013491.2000 259594194.2000 LEUCINE 7161897551.0000 7034753436.0000 7319735176.0000 7208554042.0000 7251332453.0000 10971606434.0000 11795012543.0000 11207824964.0000 11301760983.0000 11621461280.0000 124291451.4000 156907532.7000 7379527.0260 4677073.5430 2561113.9500 2638748.1460 3016315.4810 2851073.8930 1297896.2760 2754765.4550 5083014.3780 4439704.5780 9430962.2010 4935096.9110 2683037.7620 2586220.7910 3087710362.0000 4121491799.0000 8877124301.0000 8923671177.0000 8869232218.0000 8854029910.0000 8766195891.0000 8843408723.0000 8838709143.0000 9032493498.0000 9100102678.0000 9249427029.0000 8876120772.0000 8866703357.0000 8915561711.0000 11177366279.0000 11150166204.0000 11051852170.0000 10494836606.0000 4324046713.0000 Leucylproline_5.796 26751462.4700 25186812.5700 25032120.3300 27650112.3800 28415436.8000 19897531.6700 10444506.9500 10704075.9800 11124318.5400 10190035.4100 103242.7990 86835.1014 90584.1196 71739.7382 101413.2352 49488.9119 59386.4335 64341.7746 50807.1007 51051.6073 50836.6258 64950.4183 55180.5304 59957.6369 54726.6223 53750.4509 115144676.6000 154235352.5000 25444915.9600 25436531.0900 24953333.9700 21981177.4000 26833416.4200 25964270.7600 25522158.9000 26024084.5900 22572197.2600 21602649.4900 29507749.1800 23010267.4600 23491450.3800 11066019.7600 14006962.6600 11798415.8400 12671515.2800 11711573.8900 L-ORNITHINE 139719919.8000 158660603.1000 159510756.0000 154047014.4000 159582891.3000 130420462.1000 119003347.2000 153288474.7000 122850001.8000 148584738.4000 25131.9869 31305.4212 166964.7779 26192.2656 27876.2368 99682.7657 23734.9280 23728.2629 21863.9190 21579.7033 22236.8854 25867.2217 163425.8311 24488.4148 35829.8044 21618.0380 271304882.6000 310880603.6000 317728680.3000 317894344.4000 318657047.6000 312289347.9000 319137478.5000 319484686.5000 317554072.9000 320021748.0000 320050987.3000 315832181.0000 300262053.1000 314364047.6000 312515493.4000 281298818.1000 334698147.0000 303690284.6000 261532149.6000 158170654.2000 LPC(16-0) 383968376.2000 428623364.8000 519033410.9000 376203288.2000 397565650.0000 207479105.8000 274481067.4000 273320470.0000 289270772.4000 243693169.3000 90963.8406 24851.8413 42295.6978 29539.7234 49213.1029 24232.7589 25404.3412 28271.0505 22508.8595 22199.0138 23043.0487 26656.3516 22957.3172 30953.2547 22940.6201 23744.8693 3662250089.0000 9221249281.0000 144726223.0000 142397018.4000 144664743.1000 143057266.5000 140356033.2000 144240091.5000 140231827.3000 148238678.0000 142638651.9000 155110772.0000 134195964.0000 143497416.0000 148144878.6000 333505562.9000 8004050.8900 311680953.3000 352454392.1000 275368093.4000 LPC(16-1) 32000030.0100 39633347.8700 43729546.8300 29252202.0500 30883620.1200 29303483.6400 38954953.0300 27120572.4800 27483942.7900 19308811.2500 45205.9687 40670.7854 38680.6039 27076.3678 39449.7378 21495.7995 26565.1413 27652.9188 23004.0623 22415.2657 22328.8479 22705.2831 22930.4639 26127.2509 23412.9804 23011.5222 164414328.7000 487232027.6000 12427290.7600 12221470.8500 12406368.9800 12409798.8300 12019492.3800 12240743.5700 12253043.2400 12534168.5600 12216783.8000 12908396.4400 12051485.7800 12584424.1200 12110534.4300 26400502.5600 469862.4599 24077343.1000 26423982.0800 19516192.5900 LPC(18-0) 223949818.1000 211583256.8000 217154988.5000 292766419.3000 382839483.0000 93950945.7400 132577132.4000 117774549.4000 128773924.3000 120027073.4000 41956.4580 31647.4418 58419.6090 46595.9389 65341.7629 32862.1035 35997.3260 41128.2830 31133.0503 33992.4827 30871.4352 46471.5885 34270.4235 37697.6720 33033.4775 32367.2644 963738338.3000 441695032.8000 86612425.1900 89305769.7300 89551024.5800 88568630.9000 88518842.7000 89520108.9200 87847836.5800 88161365.3000 91346700.0200 91714941.9700 90535856.3500 95933427.6700 89472640.2000 143884314.1000 6157275.5720 137405393.4000 143249720.5000 140502937.3000 LPC(18-1) 265573565.7000 254864787.0000 263538622.8000 407232041.5000 450114177.3000 119428687.0000 156727708.2000 131689676.2000 143686038.2000 133386918.9000 41128.2779 30797.3438 50804.1769 36752.8411 52003.5483 30269.9898 32229.0265 36822.8608 27749.1585 30434.0557 28783.8811 41606.8143 30682.9010 33751.3756 29575.4418 28978.9698 10627677.5100 601165539.9000 87085122.0400 89559111.8100 89339810.5600 88614721.6100 88753201.9700 89367625.1700 88027238.1500 88622220.3300 91162475.7100 93435618.7000 90831287.7900 92295851.0500 89961222.5300 161882233.8000 6959383.2570 155192623.6000 161169604.8000 139725062.7000 LPC(18-2) 39716360.0900 43863422.3500 46406463.9500 53217871.0300 42119076.6000 13333370.4300 17839609.4800 10333060.0800 12072217.0800 6080551.3600 34731.9513 25396.2349 46278.9396 31538.1402 48364.5913 26514.9044 28230.9165 30933.5063 24628.6549 26658.6174 25213.1520 28158.9763 26876.5926 33868.3099 25101.0770 25176.3795 1117582498.0000 2085495753.0000 9555636.9570 9427293.6230 9487773.3780 9337357.4420 9277354.7850 9345543.2450 9390116.8840 9892099.1160 9622249.5070 10114786.9700 9252768.6610 8975994.7600 9602572.7980 4005895.8190 144515.1905 3460772.4860 4418096.3250 7505943.3710 LUMICHROME 400284.2327 393049.1874 504475.4609 591330.1863 507436.2643 175100.4056 1074242.1910 398150.1309 1189593.1870 1225173.7730 39623.4612 29895.1076 133598.3442 40628.1177 77600.0681 162601.4436 93122.0970 87140.3539 32692.5726 54341.2996 40139.7138 70825.4345 30434.3208 77022.9081 26648.5101 34303.9655 78947.6480 64575.5361 1784826.5230 1839165.7520 1828974.4160 1512510.2100 1770941.5860 1871701.3670 1887309.1270 1772716.0680 1796029.9060 1923210.1630 1829652.7320 1921619.8170 1790709.4710 231912.4671 1370056.7650 1231584.6060 872278.9510 845824.0842 LYSINE 2058238635.0000 2035196684.0000 2035643628.0000 2074854857.0000 2021122678.0000 3581428663.0000 3393003367.0000 3443551364.0000 3128218590.0000 3460465086.0000 13013115.6900 16345493.1000 4414461.0660 33004.6809 36440.0033 831615.0584 571559.5712 31912.9000 271826.6562 300963.7796 290598.1466 29347.6904 1611287.8640 32459.3446 597133.8051 405894.5613 779695863.6000 875442499.8000 2460180757.0000 2461609991.0000 2489450044.0000 2473405629.0000 2472930780.0000 2483766035.0000 2475117064.0000 2466062973.0000 2532725463.0000 2440611044.0000 2361733875.0000 2500972537.0000 2470518087.0000 3451635160.0000 3520378699.0000 3517469510.0000 3311528005.0000 3507588392.0000 Maltol (peak 1)_3.357 18960861.5900 3761344.5020 1672817.5850 236959.4004 514112.7777 341927.5171 1380578.2390 390703.1545 1280642.1850 687106.1521 148339.9906 188135.4588 290639.2675 134658.6685 289128.6306 110515.3965 88925.9978 190625.2117 80445.6039 84874.1372 98117.7609 141901.1406 753842.9021 149977.0847 93797.9546 92303.4687 226156.6520 226626.1292 18029870.1500 18032760.3500 18137991.4800 12205791.2900 18724522.1700 18372093.9000 18586896.8300 18298427.0600 17409172.5600 19313628.5100 18165342.0400 18331531.0800 18502734.0800 24042437.0900 21465352.4900 29186107.0000 34518177.1600 672766.7254 Maltol (peak 2)_3.696 42392483.6500 39172982.0700 33067641.3500 38443725.1500 39489430.3400 738610.7640 773840.9063 655556.6226 1031882.1700 830246.1679 83471.7214 68140.3870 184740.2110 189649.4672 91031.8776 92987.1899 61739.3356 90685.7095 48507.4580 50798.8890 49684.2037 64094.2874 964891.4350 77347.3228 112391.8514 53414.1993 164742.3348 196325.9916 31347992.6000 31826020.8300 31544049.8700 29650319.3400 31387382.6600 31369858.5300 31868956.8700 30466335.2600 31455152.0300 31821132.7100 30720427.1700 32497021.1500 30406031.0500 63137534.2600 50889155.3000 56174564.8800 32052029.9500 542335.1956 METHIONINE (misannotated as M+NH4) 566674765.6000 570805115.9000 568830040.3000 575316888.9000 576986637.2000 847948791.5000 918480137.0000 897313232.0000 858001944.4000 884586195.6000 19122962.1800 26282176.8600 54986.5370 43442.3128 61570.0977 31780.3362 35735.6757 48545.8169 33732.7605 33349.2120 32803.2773 49917.9100 145847.4670 397017.4351 51474.7160 58056.7479 135603558.7000 155914609.3000 679262237.5000 681802642.1000 680912626.5000 691080842.6000 674512934.8000 685771029.4000 681596578.4000 688809382.2000 689593664.1000 684758898.1000 683114710.8000 685474141.9000 677763124.2000 902722858.8000 902542798.4000 888255456.0000 850174331.0000 941618176.0000 METHIONINE SULFONE 6115111.3550 6281099.2860 6371709.1980 6503993.5770 7014515.6760 5639272.9950 5790408.8350 5714732.6220 5882555.1500 5497740.0170 30314.0807 25692.0599 31545.8134 30602.7422 46854.2872 19154.9076 22257.4869 45428.3486 23214.9394 21974.9947 23004.5608 31082.0512 22824.9159 38887.8784 22667.5226 21601.8503 1837699.0950 1336012.3760 6308183.1630 6205893.4000 6246660.0950 6218810.9950 6190228.1090 6331030.8510 6313785.9190 6290149.8300 6298845.6690 6585274.9760 6157039.6540 6252422.9480 6205841.8590 6044487.6780 6150314.6480 5803594.0210 6058235.5030 6641368.2720 METHYL 4-AMINOBUTYRATE 19744263.1900 22350928.6300 19341657.9600 22946294.3400 17631077.9200 151784698.2000 172222569.2000 176720456.7000 172391597.4000 160962559.9000 13959768.7500 34159020.7700 7982178.2850 2282526.6100 1979039.5530 14787760.3100 17570017.3200 10191856.7800 14883207.5500 15316152.8000 14600325.7900 9425382.1860 16925816.2300 10091266.2900 15259182.6200 15027902.8900 8719643.2390 11024771.7500 94372558.8600 92866942.3900 93509099.7200 96575548.4800 91727998.0400 93437201.9100 96222428.2400 95883798.2900 92013476.7400 90025774.8500 92009874.1500 94445790.4000 94294548.6100 173520558.1000 179577434.0000 180746456.2000 177888084.2000 189293053.9000 Methylimidazoleacetic acid_6.411 30335276.4100 30259274.5600 29610425.5000 36805149.0900 37919113.4500 23669377.6900 26519770.4700 25480736.3500 22413959.4700 22742308.9800 421405.1286 72459.3127 621999.2484 366119.3102 671770.5070 321688.7577 368093.3933 685251.5322 180352.0123 467069.8126 138140.7831 556970.2606 374306.9319 301626.4369 158793.6275 819321.1042 17114977.8800 25310652.6500 28462299.2200 28564073.9000 28354476.1000 28734443.3100 27838691.0700 28365415.9300 28539967.7600 28734036.0500 28309066.6100 28727334.9900 28876373.4900 29536856.0900 27154845.6900 28869395.3800 27859267.6500 27311831.2500 25129110.0700 24825610.0900 N^2-acetylpyridine-2-carbohydrazide_5.559 16092381.5000 15432944.4500 16660414.0200 15742059.2700 15958382.9000 14007399.2600 15371733.8900 14573034.5900 14951936.9400 15128720.0400 100186.2809 94993.4366 71474.0770 78107.8958 79020.6574 61256.5919 47932.5688 55368.6174 55039.3989 55669.5227 87099.3043 53167.8728 42679.0222 71997.9053 42809.8394 43024.6179 607170.8678 1140861.4740 17085896.2400 17145904.0600 16912460.5000 16903935.7300 17001538.7300 17364728.1900 17117768.1900 17408415.5400 17419223.0900 18045590.2700 17219269.0600 17446629.2300 17029880.1300 16026559.3400 15837196.1200 4065526.0770 15952680.2000 15631278.2800 N-ACETYLASPARAGINE 635391.9883 581313.4327 598866.2856 603572.5875 537401.2565 47210.9183 43827.2359 85290.1808 73247.1111 63756.6898 36196.9055 31605.4551 69699.0816 30889.8992 45193.2685 30304.5448 31298.2152 32949.0522 21090.7164 21146.1413 22564.6320 34098.4791 24067.0660 29567.6122 24404.2641 24053.5401 320076.3176 50016.7485 237207.9602 239619.2261 238457.4401 231936.1328 250106.3711 234387.1383 242835.9250 241694.6759 253297.6710 239201.8489 201633.8071 250970.1341 237041.3796 137478.0766 488560.5018 102732.9429 87370.7470 85596.5525 N-ACETYLASPARTATE 252583.1324 238711.7970 169588.0221 250630.2991 241098.0392 435142.5653 592763.5508 326825.7539 632497.9917 541785.5542 68993.5756 78289.0965 154152.9504 78091.0953 167671.1325 63658.5789 49022.5385 110547.1466 44849.9178 48600.5169 49978.6559 74908.0861 50775.7187 75725.3743 51151.6214 53528.5180 845788.4836 98308.0177 1583052.7500 1644937.9390 1614331.6010 1638759.7250 1640410.8360 1604155.7820 1627747.5250 1627641.7860 1399833.1500 1704896.7530 1660616.9180 1607570.9300 1559109.9570 681241.0168 601830.4159 625818.1822 570887.5377 252752.0616 N-ACETYLHEXOSAMINE_peak1 3375459.9130 2653173.6720 2535526.2870 3250737.1960 3261498.3060 2860584.4800 2912174.6350 2588507.5010 1750422.0840 2495489.5200 57022.3842 54160.0386 36695.7659 25982.9807 31977.1890 20915.5929 23928.4336 26132.1430 21471.3709 20778.3156 21328.3138 22049.5107 21305.8088 23557.5692 20791.4834 21478.3338 2601534.7010 640430.9498 3525632.4190 3831102.6490 3405536.5370 3641389.6790 3582828.7100 3486076.6130 3554869.5590 3631085.3400 3583288.6000 3593881.4210 2783065.6430 3536492.9260 3897044.9030 3952835.8480 3735809.3960 3091997.4740 3707598.0640 1566423.1110 N-ACETYLLEUCINE 368211.8617 254863.7156 312979.4931 349287.1550 309192.8935 290552.6842 129608.1020 241677.5173 276089.5483 198306.7975 71753.9956 52834.3771 130461.1400 43393.7133 106361.1448 176130.0071 98492.9475 98423.0829 34728.0630 45348.3734 42638.8747 66796.9903 32329.2089 81818.4740 29020.9742 36439.7836 599760.5073 786186.9043 779642.5004 810456.6340 730908.9675 523362.8830 784549.3085 765757.9110 741516.2849 811744.8631 577012.5239 743508.2573 775989.7865 804535.9683 708881.9310 262481.1599 3573190.9900 491712.9414 560973.9626 240796.8315 N-ACETYL-L-ORNITHINE 98786521.9200 101241122.0000 100418580.2000 96657626.9600 101401576.9000 33437527.6900 52963221.0800 59063822.1100 66933002.5800 27721523.7000 17632.1132 14607.0599 31193.1851 13416.2505 20602.1642 8034.3326 9944.7927 18577.4234 9543.5583 10130.1624 9720.8881 13586.4162 10480.6960 14752.5124 9605.0843 12685.3516 21718191.1600 42083166.8200 66285842.8200 67510799.0000 67528150.1800 68529680.2400 63984455.8500 65946515.3200 67594830.0100 68034600.2700 66641801.1400 68249770.9500 67089956.8900 67185773.4400 69724899.8100 54679009.3200 66594283.5000 71993382.9900 87193300.4500 87585680.1100 N-ACETYLMETHIONINE 327040.0021 255784.1090 355280.0048 267265.5074 285224.5849 132219.0273 91131.2078 130482.6323 127949.1167 71611.8062 43587.2796 30203.7152 98054.0237 29439.5326 81881.2301 112380.6547 32301.0138 62754.0589 24419.8868 37382.1490 29984.2555 57186.6627 21961.9089 46237.5322 20599.3345 20979.0253 128408.8523 520637.2828 1597390.2000 1626938.8190 1702323.4940 1217022.8060 1710329.6650 1315294.4320 1627070.5660 1603475.9140 1810794.7880 1830729.0070 1750350.9560 1535154.9450 1636250.9440 332657.6091 2235533.9150 453061.7975 411049.0332 135378.2943 N-ACETYLPHENYLALANINE 2229247.6780 2314562.1340 2262099.6010 2468289.3850 2426431.3670 275633.2706 978690.7807 406821.7239 1668529.4030 1573282.5280 89417.1280 68030.0985 130931.7391 46660.0796 106401.6133 192004.7435 106084.5739 127800.5836 35270.0932 44631.9478 59703.6514 72536.6088 31380.1243 74618.4628 30547.1476 30612.2973 782245.0058 252349.3495 2434843.4050 1838283.6290 2409765.2270 2759577.8140 2379107.2560 2390683.0940 2423388.1330 2458232.0780 2329030.4700 2429920.1010 2387478.2380 2416277.0170 2451153.9350 427195.9592 5388247.8220 2418572.2050 2961048.2770 322963.9905 N-ACETYLPROLINE_peak1 472576.8181 195367.2376 405147.6533 415401.0103 471111.3525 198386.4416 688452.3335 215577.0186 512417.1810 520574.5780 46747.4923 34470.3276 142479.4621 42420.9731 116411.1271 159772.3759 76191.4004 98838.8708 35641.4343 53146.4671 43135.8267 81302.6851 33500.9688 65264.7374 29286.2204 29463.2045 1030486.4290 709774.8340 373740.8654 292549.3503 391323.5003 415382.8481 355154.1636 366633.9007 309803.8456 379680.5674 361146.9695 405495.7347 362027.9122 349400.1560 373827.2604 434877.7426 466460.7422 398379.2214 331558.0261 428686.0499 N-ACETYLPROLINE_peak2 1442999.3740 838434.1272 1584386.8220 794288.7864 1645920.1280 1054342.0070 1327202.3860 416812.5650 1347384.2940 590480.5887 17871.9253 37114.0789 68557.1917 37418.1278 95418.2715 72783.9884 43642.5800 39677.5125 27610.8809 15280.7318 24871.7927 28338.5418 21752.7210 38197.7615 21711.8082 20343.1262 81655.5716 200077.2730 1583960.2590 1669815.2120 1648372.5030 1538772.1070 1569477.3870 1538480.2390 1549992.9960 1766660.1250 1625478.3290 1597536.1700 1670269.9310 1725588.0200 1542717.0990 903998.3390 1436585.2090 1224309.1650 941291.1256 701950.5598 N-ACETYLPUTRESCINE 29641.2982 31720.4497 29778.4055 27578.6429 26724.6516 86315.1509 34733.6084 35688.2925 34825.6312 39690.0699 28106.1661 24059.4988 88322.4019 24440.0256 137165.0531 14549.6026 17461.5013 270639.6765 17441.7324 18136.4096 17565.6997 50687.1702 17997.9060 30597.2402 17122.9438 16946.3062 791934.6562 1077969.6690 5684582.5090 5176418.0670 5433147.5890 5582612.9980 5242471.1150 5499028.4050 5429704.1120 5503152.5360 5540778.0780 5512567.3990 5106228.3790 5027266.4200 5117124.0280 58492.9739 169762.6730 55542.1767 71433.8634 34317.2274 N-ACETYLSERINE 1264386.1750 1238536.9300 1081457.6380 1258877.0460 1373259.8950 994259.2544 1215045.5700 272391.3021 1178437.7360 1039655.0990 54422.5293 57822.2308 128248.2517 67758.9191 92006.4273 53333.1323 41104.6741 98939.5140 37917.7703 42332.9525 39173.9221 50166.7409 43231.4256 60584.3335 43912.5149 42889.4680 1808978.7930 119709.0584 2160806.6420 2211631.4100 2156307.9550 2023489.6590 2206649.9150 2113199.2500 2144214.7150 2168597.9590 2218679.7790 2270323.5730 2148482.2480 2167326.0300 2105340.0180 1847431.4870 1794969.4500 1598348.6980 1641205.5010 370675.5485 N-ACETYLTRYPTOPHAN_peak1 1341329.8600 1309405.0140 1142969.3480 1220307.0270 1350282.1790 212111.2738 977595.0954 292608.3202 1003033.0930 790487.4340 37005.1182 30183.2220 103093.5167 31771.4816 80867.1302 116423.0779 35633.4690 33853.4568 21873.8873 35552.9213 24379.6939 57828.2287 22946.9111 70164.4881 22702.9521 22791.3308 1104832.8080 2805797.0240 1260933.3860 1250967.4560 1310716.9850 1332024.2640 1243795.1500 1206372.5510 1334844.7910 1237335.2960 1204768.1680 1306756.5460 1251874.6410 1333110.0080 1282942.4080 1416555.0050 4842550.0020 1329253.1960 1489398.1940 334106.8646 N-ALPHA-ACETYLLYSINE 2071004.6840 1775183.7350 1820580.5020 2003075.4220 2238657.2670 6087686.4600 7011669.8410 6860554.6300 6419384.4640 6473066.1190 30339.3550 25971.1578 32504.5791 32210.2346 50816.7971 19175.3528 23013.0304 41518.4200 23061.4963 23902.5121 23150.3566 31256.1354 24292.7058 40325.0103 22566.8355 23271.0720 2913779.1120 4803017.7380 4442894.3040 4487197.2800 4400844.9330 4430999.3410 4296421.7380 4381517.7530 4446194.7120 4509700.1630 4506354.0200 4660180.6210 4365582.2930 4439723.2230 4457677.5030 5818064.9910 7120801.1690 6302710.1890 5901564.7180 6979592.4950 N-Benzylformamide_1.719 9990208.1040 8064493.2500 8440789.1470 9794465.2410 9474218.5170 1054276.5500 3602356.2090 3416172.2550 5261458.5420 4112754.1650 370955.0577 552002.9419 151161.9482 353286.4158 159730.3078 150324.8574 84062.5544 84002.9258 198757.8262 38704.2951 36391.7703 162469.7198 603310.0592 549847.9964 400971.5956 370802.8165 91215.5114 612659.4106 6159252.7550 6296282.3900 6163070.2630 5414659.9160 6056068.8830 6245716.0670 6120207.0250 6399837.9400 6076065.7320 6606697.6990 6218206.6900 6271327.2350 6235417.5870 2552885.9940 2469028.7650 5295994.8900 4063836.2540 3608776.7240 N-Benzylformamide_7.026 1663711754.0000 1669508189.0000 1644624309.0000 1588249837.0000 1489432165.0000 2461527908.0000 2863254929.0000 2771645627.0000 2638897503.0000 2478967762.0000 23300408.6200 31866814.4600 2352332.0440 1740511.8330 1773779.9270 1480656.9740 1260085.0150 1555230.5350 817646.2586 813729.2944 539133.7912 901928.6490 3707174.4450 4650007.3530 2475293.9410 2174679.8570 598327094.7000 530989902.6000 2344041810.0000 2342064160.0000 2356212902.0000 2348621956.0000 2268069310.0000 2343820752.0000 2371536243.0000 2333504575.0000 2365781172.0000 2341755733.0000 2350901672.0000 2343980649.0000 2343251133.0000 2789961898.0000 2908923793.0000 2692616418.0000 2610004507.0000 2777823595.0000 NICOTINAMIDE 1494472348.0000 1430938680.0000 1403570372.0000 1677539627.0000 1442169041.0000 4221281175.0000 4130844204.0000 2485452014.0000 1364824015.0000 2749860954.0000 94053.8820 150087.8464 329326.3600 83946.4290 33177.9894 1482499.3640 276348.9755 36340.5048 63215.2807 138725.3403 60179.6820 724333.8695 456957.2843 250312.1766 216161.9719 142596.8899 55237456.7900 112387.1363 2678928503.0000 2670263366.0000 2687939561.0000 2498554204.0000 2738026019.0000 2754081638.0000 2620661990.0000 2728926636.0000 2639790367.0000 2669783665.0000 2534048118.0000 2604375509.0000 2534881798.0000 4693174330.0000 3779692854.0000 3721654181.0000 3054672382.0000 1906811700.0000 NICOTINIC ACID 811601.6161 875995.0803 876782.2692 406487.5912 1101558.5570 1807180.7660 2019281.4690 1580448.7210 2357854.4600 2256635.7980 65068.1803 141844.0878 48850.6865 95976.2138 50860.7070 82707.3419 49522.2374 27632.1650 30550.8914 15758.2101 19820.9918 33818.1310 245342.9087 20239.5521 38232.9093 93547.1319 399771.6713 796317.2711 175076265.1000 175434320.1000 176460194.5000 162237345.9000 176060081.8000 174252641.0000 174113134.4000 177075533.2000 174247985.4000 174753977.0000 176540088.3000 173177012.0000 174246514.9000 1663279.3080 300345257.8000 1643155.4450 1829073.0920 1762356.0370 N-Methyl-2-pyrrolidone_2.044 33989558.3000 29066338.2900 32795660.4700 33240552.7900 32099086.0700 1745792.7290 2369363.8060 5383077.3760 1682248.0190 2976921.9070 514568.8192 727725.2538 4360801.5520 537423.5107 2317229.4550 385417.1332 1069854.8700 954931.6286 1958268.7850 116379.7688 1553433.0500 567056.7941 1828395.8940 4520276.2000 730679.5092 1249742.4140 2068947.9620 686610.7982 12709675.0500 13224654.7200 13103722.7500 12930184.1600 13057415.6500 13190605.7100 13350894.5500 13277685.9900 12928225.2600 13070550.5300 12846399.9100 13164544.5800 12795093.0800 2431605.7490 4488999.6880 1938444.0380 1121276.6130 4237266.4880 N-METYL-ALANINE or 2-AMINOISOBUTYRATE 19105203.2400 20950533.6500 23025335.5300 22465917.2800 17545421.3500 34679785.2300 27996495.5000 8544317.2690 40322892.6600 9303745.0930 477197.6426 141652.9887 376083.2311 158769.3137 569905.6349 206375.1315 394794.0990 1611302.9750 540172.8011 295188.3875 135903.1048 448829.6432 810754.9229 691383.7939 232436.4996 126052.8172 63942284.3400 41356873.6000 29355427.9100 29408963.0600 29523065.5800 29092069.7100 32006580.6800 18771368.3400 29162674.9100 29919565.5400 30253208.5000 28217260.3700 30684293.3800 28376310.9100 28975455.5000 38252934.2500 34737299.0000 34460063.7800 32019175.9900 14532049.2800 N_N_N-TRIMETHYLLYSINE 54747135.0300 60256037.0100 51911219.9200 45935551.1700 84786972.0400 54500837.3900 44723891.8300 44048620.4500 37505979.5100 34985820.7700 55320.4905 54557.3295 1034068.1430 39056.7760 43180.2447 33736.1692 33348.0464 35467.3076 32530.2938 31844.6702 32857.9389 35759.0824 35702.7455 34420.7603 32390.1126 33539.3845 25323564.1200 32249587.5100 71758129.3000 70324133.0600 73673307.0300 71158527.1400 72156588.6700 73091218.9800 68193679.1800 74045163.1100 74713266.4300 52088751.8100 59186442.6800 83568311.0800 66489943.3500 61037286.7500 56621324.3200 69431458.7700 54931278.3500 22653807.0600 Norepinephrine_7.54 172426157.0000 173326114.0000 166728512.6000 165158860.0000 174095405.8000 391576129.1000 465230414.4000 561067736.0000 540076197.0000 313568242.8000 122194.5184 97420.9662 125140.0910 118485.3627 180565.9389 75207.1197 90051.1815 160174.2428 87264.0560 90328.6062 88890.5242 124369.7945 89822.6988 146132.0823 85365.8544 85109.5389 468780.6091 785385.2172 341006274.2000 329248443.3000 355936434.3000 352849934.6000 323094889.5000 351942546.1000 355972005.2000 363074641.5000 352075523.1000 351904453.2000 348265979.3000 351788671.1000 346217191.4000 487719742.1000 458020299.0000 498240730.3000 693952652.7000 763050130.5000 NP-013538_3.359 109794.8159 143476.0995 141639.6315 122598.9226 113851.4543 287410.9258 148018.8362 324165.2453 139027.7841 246988.2470 117094.3590 148507.4987 290297.4835 134500.3136 288788.6231 110385.4334 88821.4232 190401.0416 80351.0020 84774.3275 98002.3771 141734.2686 92854.1940 149800.7157 88101.0707 92194.9223 213083.9770 198381.1832 18621822.3800 18812736.5200 18536402.9800 18174871.0800 18681857.1400 18378594.8100 18449321.1500 19109968.0400 16816690.6100 19367326.7000 18674167.4100 19014836.0400 18919576.4500 136254.0831 127413.5687 121543.0754 118272.5351 566861.3148 O-ACETYLCARNITINE 127572478.8000 124039933.6000 130080400.5000 132919542.8000 116002768.2000 124759882.7000 136144980.7000 112072120.2000 121432555.1000 119542730.8000 68236.1824 54631.6903 96770.8878 58269.4473 108787.7521 47018.4619 47701.5058 67492.9829 43124.9681 44351.7334 42481.3272 55658.0116 45410.3598 54577.8017 45189.7196 45436.9842 1304423756.0000 408364487.8000 146929379.2000 148308013.5000 145163945.9000 144218258.8000 146031119.7000 145877070.0000 149559711.3000 149624337.8000 150885147.4000 145461018.0000 143217223.3000 148450638.4000 147485428.6000 93774942.4700 117573259.3000 104708988.4000 84841608.1300 102070857.9000 Oxepanone_5.893 2242568.1520 2304260.5870 2072495.8890 2519422.2070 2394804.4000 2983850.2070 3239018.3160 3897701.6940 2663254.3430 3339729.8160 1671581.5560 551273.9790 594573.3993 474174.0744 468311.9975 456135.6409 409328.7962 428996.0610 387772.0143 407856.7394 346931.7433 402357.6193 327553.4256 359249.3268 345807.8287 336203.1615 677633.8573 968905.0773 2414949.2890 2426000.4450 2392103.3850 2587571.4650 2065674.3740 2526720.1710 2452152.0290 2431242.7950 2502456.6260 2445923.3400 293311.5138 2443550.9540 2442974.0360 2865578.0840 3212834.0450 3328390.8600 1468551.3370 3663908.2210 PANTOTHENATE_peak1 449813929.9000 457555550.0000 448648707.3000 451989230.0000 447696815.6000 943497428.5000 967517413.4000 735813236.9000 960717865.5000 895669450.8000 22766.3689 40824.6363 104400.7531 35206.1534 88286.5110 66923.4801 82338.7212 72874.9860 25141.8382 34026.1614 48544.9587 56228.1069 28150.5783 80149.8832 20049.1793 18977.7164 20719619.7400 6746623.0430 704408133.4000 703525552.1000 698411958.6000 662140011.8000 700671837.0000 689517191.5000 699596338.2000 707427714.3000 707316295.7000 692378461.1000 703514791.4000 701790677.0000 699609682.4000 993597085.2000 1124201687.0000 987430049.2000 997860054.2000 638512228.9000 PC(34-1) 35120043.4800 38480126.2500 33746946.2200 48148060.9300 52669847.9700 52437773.6500 81457821.0600 79266001.1200 83730861.7600 98192659.4100 27173.6025 22075.6473 51504.4313 28933.9426 39861.0768 27380.9426 24628.4782 33112.8431 21850.6048 21683.9628 22119.9901 25304.2097 23827.5717 28385.2642 22747.5653 23937.0450 39712947.9300 36300.3635 20629786.9600 23415354.8800 19651922.1400 19168154.3600 22757021.0900 20417798.4900 22082589.7400 20699440.6800 21808512.4500 14721254.1600 22467457.0500 22514293.9900 22045035.0700 64451341.8400 36089721.8900 63682938.4900 82143964.6800 69019412.2900 PC(34-2) 38881201.8800 35988435.0800 46285117.1500 18032608.6900 19807785.0400 3680211.1120 3847421.7540 5435652.5720 5676415.2510 5532786.6640 82136.2296 26270.2798 61020.5510 34279.8683 47225.9340 32449.6907 29178.9128 39230.8755 25733.0658 25690.3596 26206.9486 29748.5436 28230.0284 33265.5239 26950.4765 28359.7283 630216723.6000 47268.7964 6807457.4570 7211257.1740 6881206.3850 6936436.4420 7131583.2350 7084657.1700 7363917.8750 7883148.7570 7686841.3530 5509063.6270 8858839.7420 8559980.2950 6006797.1980 2855613.1850 4787956.3330 2901033.8440 2528714.5160 2831806.4030 PC(36-2) 16462062.2800 21481843.4000 18603472.5400 49589012.2900 31105123.8800 5675652.5230 17297106.9100 7312929.5510 8621448.9740 8524444.3880 22114.5937 20464.0061 49028.0623 26919.8316 37326.0780 25639.6284 22911.5981 28193.9398 20460.9971 20819.5909 20194.9491 24015.0312 21515.7790 26580.0794 21300.9146 22414.7484 101145288.2000 30644.1593 9662044.7570 8995814.4260 9643613.7510 11547669.3700 8819920.2720 9853796.9440 10189663.9400 9460122.3140 8532486.0530 7431823.5950 9205593.3870 8426184.6680 11080497.0200 5486141.6560 4194185.0990 4849167.4680 6995981.2270 13960557.8000 PC(36-4)_1 27196233.7700 17255010.2400 27248692.6600 8268651.2690 25540204.4000 3105529.7760 4964380.1190 14038540.5300 4238098.3200 4457205.4150 21541.3036 19034.6073 67580.8533 31149.7812 47949.9002 30979.3868 26547.3378 35173.1649 22804.0259 22665.9719 24013.6104 24379.6404 25936.0787 33340.2248 25499.4215 24972.3709 342282519.6000 30049.7200 5607845.4840 4793321.8980 3883567.5730 7567469.1570 6367075.6440 5310979.7950 5609059.0910 5565093.7980 5460103.6800 4254772.6790 5633636.7100 5812092.5220 4431004.9770 6466959.7090 833109.9841 4353392.9900 15409782.6400 11771042.8000 PC(36-4)_2 15424634.6600 24358372.8900 12987618.8200 9283870.5200 9685266.2130 9077589.6070 7744567.4380 14040665.1400 17421348.8500 7157046.2670 28519.3121 25526.4823 61320.6216 32942.8232 47003.2166 30591.9610 26908.4946 34873.1943 23898.3653 24317.2016 24076.6412 28049.4634 25695.6325 31045.4297 26192.4696 25889.6321 365963727.0000 44834.1514 5284272.4440 7233390.7730 5285890.1960 5275292.6230 4837089.2130 5680403.1930 6058569.5160 5317201.4650 4910676.3410 4344192.4230 5714126.6140 5637548.8980 5918986.3890 6139712.8670 2993418.3410 4146324.4800 3551441.9920 3454940.8150 PC(38-4) 10781054.8800 19322553.2000 12228763.4300 23553732.0600 14020595.3700 4855019.3730 7180353.5270 7582161.2260 14784328.8300 7272790.1430 58351.9980 48707.9131 93050.2144 49988.6773 71324.4463 46421.3907 42546.4811 52917.8949 36547.2073 36899.8350 36985.6480 42563.3093 40824.4189 47109.5011 40184.0803 39727.0302 71328872.3100 71684.4186 6767759.7090 9674646.4020 8756555.1550 8414595.5000 8299856.9150 7839403.5220 7932610.2990 8067388.4260 8225867.5960 6735623.3930 8097930.2650 7493098.2570 7813866.9720 6759578.0750 11489513.5800 5231734.7150 8108127.2290 5618579.1690 PC(38-6) 25266669.1100 29550266.5600 12706518.5500 21426080.8300 42505775.5500 29130561.1700 36791589.8700 39337942.9600 44179665.9000 28955773.9100 31043.2579 28248.8361 87007.9431 40157.2723 61733.7897 39884.8578 34178.7525 45284.1979 29359.3716 29181.6321 30916.6687 31387.9193 33391.7781 42924.3527 32829.5975 32151.0387 227719134.6000 44915.6453 14021283.2800 10732037.5200 14974078.8000 14081428.8500 9982084.2150 14804337.1400 15391850.8600 14075814.5000 15041995.3600 12325718.4000 15895981.2200 12391160.9400 15122422.8300 29088288.1100 20038874.4700 35543972.1400 25583953.6400 46661067.1500 PC(40-6) 13625305.8100 10991916.7600 23943058.0300 23603610.6600 26978944.0000 6656484.2610 12653912.1100 16188726.6100 11934547.9100 8866741.7590 45145.4066 40697.3724 78827.5166 38038.1938 58717.0884 37935.8327 31577.2960 39406.8419 27672.0194 28130.0951 29366.7327 32400.0042 31760.0458 40826.7987 31225.3368 31718.4089 17265736.4600 48473.3740 8944008.1850 7075356.3220 8829449.3360 7295365.6770 7788176.5100 6987900.5500 9664708.3830 6777557.1530 9042319.3800 7264069.2100 7034279.7120 8954710.6860 9139071.8780 8336881.4230 13975797.3200 11987212.3500 8446964.3790 15329871.6900 PC_834.59638_4.413 8131476.6460 6310433.4550 6211135.2370 9057548.7250 7330312.7100 3815483.9820 5635144.1170 2634511.5530 7342747.5910 4398937.8750 37238.8344 32879.0353 64647.8406 29797.8791 45868.8720 29634.8797 25395.1819 33646.6477 21814.3299 20942.8995 22971.4185 23321.5628 24367.3159 31893.2572 23985.1100 23888.5687 14935903.6500 50966.8947 4946260.5070 4963767.7600 4334645.8290 4988830.0020 4974999.4140 4731136.8190 4562282.2950 4568659.4270 4628483.4560 3483437.0730 4452480.8090 4700076.7970 4647298.7140 4024846.8140 3439054.2050 3666158.5160 4877343.8800 4423123.0860 PC_C22 H46 N O7 P_5.558 14425675.6600 12803770.2800 14124792.7300 13561320.9700 14757238.7900 12478817.1700 16457664.8400 10928285.1000 11039820.6900 8943166.7020 40675.1858 38738.9870 32337.6808 24037.0353 35752.0503 18956.0100 21686.5775 23683.8212 19459.7171 18831.5942 19330.0631 22185.1947 19298.9396 25379.7810 18843.5283 19127.4178 110988959.3000 124257198.6000 5221701.6540 5212203.9840 5461394.7560 5315239.4030 5272841.0300 5283784.5640 5254672.2550 5373175.8140 5304862.8960 5417042.8290 5382265.1160 5302149.4460 5202374.0330 9892879.6740 603615.7586 8391122.1810 9116771.9310 9477155.8150 PC_C23 H49 N9 O4 S_5.311 2844489.1920 2700651.8900 2583345.9950 474886.8263 3933343.1930 3500500.8540 2640428.7200 1979999.6520 2187373.9870 4289414.9800 24886.9572 18772.8392 35679.3669 27575.6418 38669.4870 19447.9094 21156.1992 23138.8422 18424.6495 18097.7041 18269.8248 27502.0508 20042.2559 22189.0099 19549.3291 19586.0940 10999841.1600 3883558.9780 1052241.5490 1059332.1770 1089618.4040 1056683.2850 1069887.3470 1063283.0330 1052623.5970 1086445.2880 1057608.5230 1087852.2200 1035858.4270 1149166.5310 1062859.7510 1873202.8720 39152.0857 1836229.9770 1795002.4200 1988354.7300 PC_C24 H46 N7 O5 P_5.338 26671676.8100 25825622.4200 25588388.6600 33605463.9500 42656224.5200 21826728.2600 31057097.0900 13972126.3600 15256784.6100 7387326.4880 39310.5213 29651.6316 51743.4399 41270.9740 57874.5329 29106.6358 31254.2890 36428.1596 27575.1780 27085.8564 27343.4602 41160.8343 29996.1621 31875.3747 29258.4251 29313.4492 329878784.2000 105371123.8000 8718661.2250 8899405.0600 8630838.5020 8726353.8140 8542587.7170 8649206.7020 8581733.0680 8569249.2700 8655287.6530 8866247.3100 8961151.3370 9129227.8320 8768993.4640 6855556.1200 263066.6601 6372795.9350 6588952.3980 10152552.5000 PC_C42 H74 N5 O3 P_4.464 2952065.9540 2700445.7260 3318659.4720 3260281.2730 3738241.4620 1267203.5920 1387273.3130 1010674.6820 2478341.6390 1373831.5620 21722.1596 19357.5255 59966.7242 32215.4790 45965.4330 29916.5214 27419.3146 34103.2294 23553.0494 23780.3023 23545.0533 27430.1596 26309.5221 30359.9780 25896.8523 25318.0151 11053064.4800 29303.3717 722348.3388 655789.2231 828543.6077 537956.6608 725406.8960 893074.4935 853956.1049 654295.4885 781929.5551 677724.3436 643382.8959 1051437.3030 823196.7688 3091483.7450 1402362.5160 2668118.9130 1987543.8640 1846241.8670 PC_C43 H80 N O7 P_4.438 1315441.9000 660154.3677 251887.5275 221387.0976 828266.2002 92149.4061 99075.7048 61552.0321 170336.3527 166234.9094 14957.6557 13624.0703 36449.8859 16822.9238 24003.1500 15622.4081 14318.3666 18970.7260 12299.4029 11741.6063 12951.7951 12931.5614 13738.8329 15400.9396 13523.3368 13370.3891 24379668.2600 21672.1583 134583.8688 222947.7492 113769.8046 147917.4000 166592.1063 158275.5095 137705.1930 161574.9218 100637.4036 170729.6660 121102.1884 157000.4566 175838.4895 151873.9754 34478.5962 42195.1817 53501.1951 56045.0449 PC_C44 H82 N7 O6 P_4.391 8530715.7570 8959610.9140 8447851.8000 5985205.3040 10343180.8200 4686744.1280 9408959.6640 7907048.3810 11593562.6700 6156465.3430 24102.1645 21519.5039 52335.7945 25015.0637 38983.9184 25186.6611 20397.8254 26163.3053 18372.2282 18427.7422 19497.3958 19820.9779 21086.3833 27106.0544 20731.3751 21058.7394 17647943.6500 30858.2232 3857605.0700 4108999.1860 3499429.3960 4163903.2630 4090335.6580 3778075.5530 3560049.5740 3650986.4770 3562282.2350 3504691.5670 4063857.8900 556329.3230 4392454.6150 7501468.8600 4805133.0440 5418108.3640 7328520.0540 3667980.4730 PC_C45 H82 N5 O4 P_4.487 9085176.2920 8502974.4220 11309908.9400 12566278.3700 10383916.7800 11067680.8500 14401873.1400 15526534.3700 9332145.5640 16850576.3100 30585.4244 25105.7561 62554.0836 32074.7188 45249.4204 30701.5691 27298.9474 33592.8065 24379.0801 24806.3412 24431.9199 28613.6773 25635.8425 31669.9074 26533.6201 26706.9559 225446.6029 43433.5795 3465221.3570 6146068.9510 4101482.2570 5693818.9590 3503696.6460 4864632.5580 4807064.1240 4503021.8170 4444460.4110 2268515.2950 4916587.7910 4316093.5320 4770832.6690 12502809.8200 6275311.5730 11082038.6000 18673767.1300 6810595.8240 PC_C45 H87 N3 O5 P2_4.437 18183060.3600 27358258.3300 14781397.0700 15436343.5600 18809490.9400 6951627.3360 14440788.8900 11109051.2700 11728501.2800 10759743.2700 24868.3358 21956.8336 74177.9442 34235.7697 52630.6616 34003.5248 29138.8292 38606.6902 25030.1036 25271.6079 26357.7651 26554.0543 27959.4396 31672.3376 27520.8906 27410.1176 17269724.1400 36135.8213 3636413.7750 3751444.2590 4308297.3620 4196817.4450 4169874.6980 3731410.5550 3942322.0900 3438924.7070 3151376.8040 3894236.9310 4650886.1270 4237377.5220 3919052.6290 12845321.2400 1928024.5960 11288069.0500 11327963.3500 8840062.1630 Penicillin G_1.607 1433337.6150 1941225.9770 13170464.6800 448793.7963 314762.0904 14429425.5700 18403587.4200 666679.7595 11810121.3000 15622453.7300 107067.0231 39948.0357 79407.1127 77284.7818 71941.6467 98053.7256 59505.2329 77847.0109 23601.3622 33554.9662 75010.7001 44883.3061 22236.3729 40926.6530 21502.0667 21746.3128 111003.0043 39829.6009 34768040.3300 16188037.6700 34713853.4700 31879589.1800 31946810.0000 35558129.8400 21784375.4800 36032741.4700 33142079.6900 31791849.5500 33016107.8100 22127685.2900 35746102.2100 9676762.8400 23032871.2200 15906798.3900 31197016.0800 4400448.2250 Phenylacetylglycine_1.774 125292794.7000 140603386.4000 125092953.7000 127142951.3000 128395412.2000 31144830.6600 135350501.3000 109102187.9000 138706559.0000 138878166.4000 42980.6486 33817.4445 105873.0827 35644.8041 64595.3527 154514.9437 69777.2164 88634.1048 28141.4333 47671.5565 35489.6729 66379.3540 25520.6288 58046.5514 24458.3990 25128.5391 154737.4348 53931.6106 127459808.3000 125335395.6000 126786643.2000 108620799.7000 125096853.4000 127571114.3000 127088523.5000 127696391.4000 121441964.2000 128456139.7000 125686212.4000 131870722.9000 126655905.0000 153699689.0000 87212549.4100 177413989.8000 161219865.6000 87119790.8300 PHOSPHORYLCHOLINE 283269.5133 458525.0834 244691.6874 645041.3864 80872.8096 78782.0028 478516.7389 362010.9032 481538.3894 575582.6276 21909.5548 16733.1332 19061.5173 23585.8288 35437.0770 15186.5675 15319.0543 28736.9764 14704.5134 14523.6491 14465.9451 30670.4554 15123.9479 31079.4889 14339.2513 14400.8557 59710.9334 112279.3471 2264572.6230 732515.4654 1894062.2260 880721.7197 2125293.5390 2086977.0230 2235628.4980 1697792.8740 1954449.2260 2266006.8240 2156457.6640 2223142.5680 2174221.1740 732555.2773 4210294.0140 766867.4930 1632790.9500 280052.5202 PIPECOLATE 16360598.0000 14764890.6400 13079972.9100 15053988.0900 13534444.6800 12963777.7000 12601066.4100 12944045.7800 14079100.2900 10175472.3600 1159964.8000 1401634.8400 1963908.5330 676161.7296 797919.7163 820047.0391 1014878.9150 1015480.9880 1100811.2040 1127579.6150 1114750.5630 1087330.4150 1484631.8440 1401614.1440 1473835.4640 1463216.8640 177173186.2000 199950969.8000 13969834.0300 14220430.1500 14240985.2800 13555434.8700 13474781.1000 13845508.8500 13925474.2300 14018514.6100 13795478.2700 14109653.5200 13788101.3300 14188637.5000 13877205.8000 11904252.1800 11992195.2700 11575645.5300 11086181.5600 13081297.1000 PROLINE 4543194314.0000 4646308865.0000 4783669212.0000 4735063041.0000 4629615999.0000 264757389.8000 310523476.1000 338653814.7000 349791840.0000 322004455.2000 79720127.3700 99389663.5900 4371042.1680 5702629.4520 5337330.1060 4115269.7770 4325578.4840 5096334.7940 4424694.5780 4394754.0280 5620939.1470 4953813.0490 6176487.7010 6195010.9570 4402745.0680 4298974.5520 2051718405.0000 2921129402.0000 2750403873.0000 2750239442.0000 2765182508.0000 2752024429.0000 2615436246.0000 2713212286.0000 2759515449.0000 2799650730.0000 2795019814.0000 2811561211.0000 2743969747.0000 2756312511.0000 2763416528.0000 1128222269.0000 917995742.6000 1233836928.0000 1253979792.0000 372366365.2000 PYRIDOXINE 166884270.1000 142271533.0000 144273786.6000 130744536.4000 122738243.3000 407484701.2000 406863307.3000 190065778.0000 220371379.9000 270531927.5000 76190.7614 69125.0291 91169.2283 97566.7706 130484.0390 54897.7055 64907.0560 130197.0309 66533.7014 64159.4978 63423.1747 90113.4702 65415.8993 114868.5463 73251.3938 62679.0574 173629.2641 353456.9196 366117391.2000 375218957.4000 369594613.6000 321576042.2000 370647554.7000 346326337.0000 354130419.6000 342158810.3000 348695639.1000 377320708.5000 340284698.7000 352110957.4000 351243209.9000 183002496.8000 217161098.2000 211853681.1000 122371667.4000 142288774.7000 PYROGLUTAMATE or OXOPROLINE 1086315186.0000 1058714941.0000 1070444733.0000 1051857457.0000 1065423018.0000 9436471129.0000 9867712993.0000 5417078293.0000 9816057580.0000 10389126151.0000 457993.9262 1052906.9800 371547.5778 230500.5370 376007.0448 118102.0644 147501.4294 294286.1773 237397.6759 166754.1792 4084566.6150 1079153.5810 5781450.4530 268756.6640 1361066.0320 1024943.5690 204257780.0000 233173294.1000 7547880601.0000 7639288779.0000 7546736829.0000 7311337966.0000 7576417074.0000 7690229184.0000 7673283362.0000 7806215165.0000 7429730022.0000 7895611179.0000 7608934214.0000 7667743826.0000 7607657325.0000 11614632659.0000 10378448984.0000 11419171359.0000 11050256756.0000 6859738637.0000 Quinoline_6.008 28135371.4200 22592420.9300 27321501.6400 23070671.0500 28818843.7900 46914481.1000 35028982.3600 28461110.6700 32488686.1100 37619962.0500 26716.6597 20923.6309 131802.3356 129715.2141 51846.7316 34267.1787 43361.2402 29628.8334 25437.9020 25646.4722 25154.5998 25309.9575 26746.7633 288388.3337 24745.0150 25303.8616 22605827.7400 19358606.7000 26573770.9100 26085794.8800 26447890.9000 25331968.5800 27057033.2200 26423831.5700 25568507.6300 26108824.0800 27279343.6400 26456393.7900 27302335.9000 25712559.4300 26346865.1700 35362907.9900 31240954.5200 34652020.1700 26376862.7400 27703537.5300 RIBOFLAVIN 32662273.6400 29870590.4600 13936922.7500 35244178.9400 33123020.4200 91521418.3300 113530511.7000 31855590.0700 43038120.3100 40851206.1400 104605.7165 104964.1306 200734.9557 97260.5859 161886.5946 83100.2372 78110.0732 129910.8384 60479.5488 63561.1783 68250.7642 81471.3875 67690.0827 96887.8197 68004.5148 66833.5373 3609830.0440 246831.7420 74922239.5200 74897319.9100 73358104.7400 68677820.5700 82959351.2700 69836643.8900 63057450.5100 84902112.5400 67691642.4000 61687494.1000 81878686.0600 64975002.3300 81471417.8700 122513021.8000 108070451.4000 104623868.2000 48706516.4800 47590271.1000 SERINE 48944671.9400 45478059.3400 47734939.0600 49855653.1000 51800181.0800 116289762.3000 110726357.4000 99655271.5300 106336912.2000 129355706.7000 24219.9318 8226332.8050 28081.2600 30681.2676 108576.1440 17327.0592 18189.0141 88514.7311 117645.7255 131799.3314 331529.2425 39082.3179 495085.9798 99961.8513 30038.5155 17057.4520 22606190.2500 22277054.0800 54089858.3200 54267409.9000 53792688.8900 54306765.8700 55705141.6300 54517391.3400 53180367.8200 53851778.4900 55436492.2300 55462100.3100 53581879.8300 54021361.0300 52861506.0100 68630726.4100 72102461.8100 57996274.5000 63966588.3900 120448596.8000 TAURINE 16543498.0000 14714557.5700 14687275.3400 14588134.2400 25802151.2300 9310032.0400 9862623.3060 9940801.0550 9569350.5890 9848798.5070 23955.5592 19414.2109 27674.4572 33789.5527 45860.4888 17063.6104 19978.2757 38808.9980 19344.2190 19598.9418 35362.0588 29421.1110 25844.7706 35676.5356 19475.6827 19239.9411 38612664.1500 37102586.4600 8133430.0290 8183648.0980 8209862.2510 8211042.8300 7994663.3190 8173733.6200 8225363.9860 8007899.3240 8113430.6910 9373273.6710 8091745.3920 8209844.0100 8135300.5790 4193435.0780 5566706.6830 3154131.3820 3958105.3620 9955687.8200 Thiamine 163258931.1000 163203033.6000 167384786.4000 168597769.5000 179511355.8000 408853065.4000 363475408.4000 397728236.6000 405602114.2000 367452619.1000 35349.8885 34070.7777 2103532.5220 39160.3205 39937.7775 34693.4712 35217.6502 36858.4511 33751.3161 33834.2044 34067.5947 35976.0765 34890.4530 34987.8566 34010.0514 35007.0858 552849.5221 597690.3528 301397318.0000 300335114.5000 300176866.3000 300790007.1000 298082617.9000 299408253.9000 301930657.6000 300891063.9000 302007311.7000 296242798.3000 299394179.5000 306074967.2000 294151613.6000 423189074.5000 436410142.3000 418336610.2000 443228071.4000 391783839.9000 THREONINE or HOMOSERINE (summed two peaks) 434755320.6000 629437134.9000 417777838.2000 427997073.3000 404382877.5000 741069545.8000 687806289.6000 700553520.7000 661560217.4000 620758157.8000 20347064.2100 30168733.9600 460897.0333 91080.0657 203829.3908 85338.9812 400020.4258 118775.9264 488773.8281 324698.6067 655561.0690 97520.6130 3175809.6100 120617.1833 2653709.8280 2408598.0560 143536293.5000 182560175.9000 492800774.4000 502048519.7000 510818642.4000 506161357.2000 509491840.2000 496136698.3000 526343062.8000 462524739.7000 421457494.1000 534992590.3000 503300381.8000 485089869.9000 482166858.7000 738001875.2000 753547598.3000 666703417.2000 755005045.4000 647143165.7000 THYMINE 5589303.2950 190661.6605 5253985.7270 185485.1231 5839705.0110 3854711.3320 208118.6933 387075.4685 190186.8188 276165.6796 106360.9782 251787.0054 222787.6471 87392.2275 494505.7852 261689.1111 463363.6767 541448.5050 117656.6206 178040.2888 177114.1785 322843.3418 135433.1442 356454.8748 92629.6719 112473.6856 294977.7508 164821.9147 8649151.2340 8799283.5280 8615422.8580 3779239.6890 8630701.5150 9034930.8950 8603674.3720 8697863.5100 8438367.6290 8777198.5330 8619537.4650 8522377.8270 8542512.6170 236580.9664 23943933.7700 2171899.6760 2241740.6170 453271.5842 TRYPTOPHAN 1353917839.0000 1257361937.0000 1235629822.0000 1204964846.0000 1195200460.0000 1678096761.0000 1788835325.0000 1753498860.0000 1662862272.0000 1542641177.0000 38231.4783 65087.4490 45681.0870 66064.7943 54109.3973 25233.9486 31588.0099 30921.8782 37844.9150 26765.7210 836788.9422 990789.5753 27914.0304 3525060.8620 25824.9230 26408.1585 893225547.3000 1055340844.0000 1238039822.0000 1238862081.0000 1231348119.0000 1223020439.0000 1230548988.0000 1216330452.0000 1224555078.0000 1244512439.0000 1228294621.0000 1252817319.0000 1237131554.0000 1237815542.0000 1234885587.0000 1860290846.0000 1694519505.0000 1703765266.0000 1632835743.0000 1719874281.0000 TYROSINE 4840244173.0000 4881825201.0000 4846503072.0000 4686470555.0000 4409256001.0000 7131674493.0000 8390365143.0000 8199162920.0000 7825398393.0000 7171969006.0000 68122705.4600 95387083.0500 76725.4085 66835.6739 73122.7505 48539.1689 135816.9664 68335.8244 367309.2330 50795.8057 821254.7151 51758.5399 1881098.3010 71731.4703 88874.6873 46655.6887 1786453246.0000 1629802687.0000 6793908475.0000 6817182181.0000 6832297635.0000 6843153475.0000 6596538214.0000 6778611507.0000 6877239577.0000 6823128154.0000 6852239330.0000 6795603319.0000 6812152275.0000 6852510712.0000 6865888516.0000 8226454991.0000 8473116152.0000 7959674816.0000 7647281877.0000 8221106045.0000 URACIL 18754304.7200 19314786.0100 18667149.4700 8648641.9250 19453510.0700 3676742.2350 4492727.2500 1759439.1800 4373099.2080 4226120.9890 95464.5941 79608.4285 262220.0877 71484.6621 131359.4854 439235.3130 29386.3581 593933.4596 90200.0826 89154.9014 78125.4540 126515.2319 60394.1436 220104.2558 63392.4160 63023.3131 341280.0227 84706.2366 39264025.6400 40214686.8600 39580990.2200 40223198.4300 40656252.7300 36512287.6800 40194120.3800 41193787.1100 31353931.1500 31013538.8900 38578595.3200 43172838.3700 37131500.9800 5237346.9240 39136820.5800 5225312.7880 5166975.1020 4389672.0510 URATE 75404227.7800 69825826.6800 66973313.7900 67889607.0300 76500923.8300 27794762.4100 26601112.0300 32576963.7000 37536427.0100 32369645.2200 30862.1343 24170.2337 35801.1453 26550.6806 42406.5739 19776.3302 24756.1300 24234.0698 22476.2434 20976.8096 43694.8944 20701.5669 21876.7618 25563.3237 20034.1878 20696.5810 538748710.8000 765854308.0000 63104383.0600 64320827.0600 64829136.8400 65351742.7400 63912821.9400 64708115.0100 66174054.7100 64918173.8600 63896773.6300 66553140.4600 64635215.0000 65498099.1300 65103364.0600 68464370.4800 71139875.6400 75628184.0700 90275416.9500 42579620.3300 UREIDOPROPIONATE 1812899.1200 1930564.9760 1722008.5410 1976152.9920 2184728.3390 1435789.9440 1256495.1010 1302369.8750 1248184.2630 1027626.6060 50191.9092 50152.7380 115086.9274 61376.7097 76633.4026 80995.4288 44199.6452 76341.9877 40835.0531 42764.0494 41825.6734 53956.5201 45368.3148 61986.0738 43579.3963 44965.6972 1580350.3450 120486.0605 8089187.4110 7974976.3760 7769395.5180 7462204.5310 8130203.4360 7531839.3840 7523340.5460 7916828.8620 8151669.9950 8586263.6290 7733531.4700 8032517.8020 7747156.4030 2577760.0200 1562260.9310 1529725.8810 879424.1846 212745.2229 URIDINE 9043503.2800 8113701.1540 8197969.2500 8291869.8780 8831281.8100 3887474.7700 4029410.8230 3329606.1920 3884428.8760 4104664.6680 38015.4243 35619.2018 92933.9318 39947.5111 61373.3202 40485.7876 33846.4372 42906.8401 28898.9317 28494.5062 29764.1146 36099.7900 33547.6437 38176.7777 32780.2538 32264.4724 3898006.2440 45760.1365 2416333.1760 2460049.6730 2409176.1370 2318466.6670 2453511.2220 2407176.9150 2411369.3690 2449250.0780 2362974.6540 2449162.1840 2415899.0680 2413680.2700 2398953.8400 4373231.3650 45500.2855 4284649.9530 5474916.2220 3271720.6570 VALINE or NORVALINE 4507651884.0000 4472287659.0000 4471969337.0000 4413757258.0000 4430106370.0000 5877015692.0000 6480684520.0000 6486927645.0000 6230304020.0000 6224701907.0000 61498315.6700 77663384.6800 25991518.1300 15753666.0300 13994466.3500 25245071.2900 37788527.0900 24018405.7500 33866601.9400 34064939.2400 51039065.8400 25955648.4900 34878501.7300 24604409.5500 34374218.7600 33798019.0900 2310795795.0000 2712431391.0000 4891382242.0000 4961085532.0000 4906800026.0000 4931964573.0000 4872205235.0000 4847947483.0000 4877108006.0000 4935675374.0000 4913859109.0000 4976577305.0000 4927024529.0000 4978726231.0000 4936436123.0000 6270930234.0000 6494632389.0000 6297103459.0000 6071843929.0000 6693630226.0000 XANTHINE 213182515.1000 202197445.4000 204369765.7000 199734128.4000 226048717.0000 165892243.4000 160915117.6000 150686698.0000 157708025.8000 171625687.8000 42660.0335 38411.9958 108882.2033 41335.0812 55774.5149 40885.3504 42728.5549 43330.2968 28989.6980 28868.8685 30770.3418 46551.4959 33878.7325 43065.2714 33103.7690 32502.3244 21456455.0200 54325.8076 177929169.9000 179109467.4000 176937457.8000 175480494.4000 178338892.6000 174851676.6000 178235173.3000 180928382.5000 179491101.3000 181115230.5000 177703956.7000 177051957.8000 176031236.1000 9461297.7810 5887758.4920 9248447.3000 8978007.2760 154444469.9000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-AMINOCYCLOPROPANECARBOXYLATE_1 1-AMINOCYCLOPROPANECARBOXYLATE_2 1-METHYLADENOSINE_peak2 1-Methylguanine_5.197 1-Methylguanine_6.117 1-METHYL-L-HISTIDINE 1-Vinylimidazole_12.084 1-Vinylimidazole_12.472 2-Amino-3-methoxybenzoic acid_6.118 2-DEOXY-D-GLUCOSE 3-HYDROXYANTHRANILATE_peak1 3-METHYLADENINE 3-METHYL-L-HISTIDINE 4-ACETAMIDOBUTANOATE_peak1 4-ACETAMIDOBUTANOATE_peak2 4-(allyloxy)-1,2-dihydroquinolin-2-one_2.846 4-AMINOBENZOATE 4-GUANIDINOBUTANOATE 4-Methyl-5-thiazoleethanol_13.136 4-Methyl-5-thiazoleethanol_2.105 4-QUINOLINECARBOXYLATE 5-AMINOLEVULINATE 5'-DEOXYADENOSINE 5-HYDROXYINDOLEACETATE 6-Methoxyquinoline_7.13 6-Methylnicotinamide_7.666 Acadesine_5.615 AcCa(3-0) AcCa(4-0) AcCa(5-0) Acetohydroxamic acid_1.775 Acetophenone_7.027 ACETYLCHOLINE ADENINE ALLANTOIN AMINOADIPATE AMINOISOBUTANOATE or GAMMA-AMINOBUTYRATE ARGININE ASPARAGINE ASPARTATE ASYMMETRIC or SYMMETRIC DIMETHYLARGININE BETAINE or 5-AMINOPENTANOATE BILIVERDIN BIOTIN_peak2 CARNOSINE CHOLINE CIS-TRANS-4-HYDROXY-D-L-PROLINE CITRULLINE CREATINE CREATININE CYSTATHIONINE CYSTEINE CYSTINE CYTIDINE_8.261 CYTOSINE_peak1_1 CYTOSINE_peak1_2 DEOXYCYTIDINE_1 DEOXYCYTIDINE_2 DEOXYGUANOSINE or ADENOSIDE DL-Stachydrine_6.358 ERYTHRITOL or THREITOL FOLATE GLUTAMATE GLUTAMINE GLUTATHIONE DISULFIDE (GSSG) GLYCOCHENODEOXYCHOLATE GLYCOCHOLATE GUANIDINOSUCCINATE GUANINE GUANOSINE HEXITOL HIPPURATE HISTIDINE HOMOCYSTINE HYPOXANTHINE_1 HYPOXANTHINE_2 INDOLE-3-ACETATE INDOLE-3-ETHANOL INDOLEACETALDEHYDE INOSINE ISOLEUCINE KYNURENATE KYNURENINE LACTOSE_7.126 L-ALANINE L-CARNITINE LEUCINE Leucylproline_5.796 L-ORNITHINE LPC(16-0) LPC(16-1) LPC(18-0) LPC(18-1) LPC(18-2) LUMICHROME LYSINE Maltol (peak 1)_3.357 Maltol (peak 2)_3.696 METHIONINE (misannotated as M+NH4) METHIONINE SULFONE METHYL 4-AMINOBUTYRATE Methylimidazoleacetic acid_6.411 N'2-acetylpyridine-2-carbohydrazide_5.559 N-ACETYLASPARAGINE N-ACETYLASPARTATE N-ACETYLHEXOSAMINE_peak1 N-ACETYLLEUCINE N-ACETYL-L-ORNITHINE N-ACETYLMETHIONINE N-ACETYLPHENYLALANINE N-ACETYLPROLINE_peak1 N-ACETYLPROLINE_peak2 N-ACETYLPUTRESCINE N-ACETYLSERINE N-ACETYLTRYPTOPHAN_peak1 N-ALPHA-ACETYLLYSINE N-Benzylformamide_1.719 N-Benzylformamide_7.026 NICOTINAMIDE NICOTINIC ACID N-Methyl-2-pyrrolidone_2.044 N-METYL-ALANINE or 2-AMINOISOBUTYRATE N,N,N-TRIMETHYLLYSINE Norepinephrine_7.54 NP-013538_3.359 O-ACETYLCARNITINE Oxepanone_5.893 PANTOTHENATE_peak1 PC(34-1) PC(34-2) PC(36-2) PC(36-4)_1 PC(36-4)_2 PC(38-4) PC(38-6) PC(40-6) PC_834.59638_4.413 PC_C22 H46 N O7 P_5.558 PC_C23 H49 N9 O4 S_5.311 PC_C24 H46 N7 O5 P_5.338 PC_C42 H74 N5 O3 P_4.464 PC_C43 H80 N O7 P_4.438 PC_C44 H82 N7 O6 P_4.391 PC_C45 H82 N5 O4 P_4.487 PC_C45 H87 N3 O5 P2_4.437 Penicillin G_1.607 Phenylacetylglycine_1.774 PHOSPHORYLCHOLINE PIPECOLATE PROLINE PYRIDOXINE PYROGLUTAMATE or OXOPROLINE Quinoline_6.008 RIBOFLAVIN SERINE TAURINE Thiamine THREONINE or HOMOSERINE (summed two peaks) THYMINE TRYPTOPHAN TYROSINE URACIL URATE UREIDOPROPIONATE URIDINE VALINE or NORVALINE XANTHINE METABOLITES_END #END