#METABOLOMICS WORKBENCH SIMR_Core_Facility_20240513_065019 DATATRACK_ID:4837 STUDY_ID:ST003201 ANALYSIS_ID:AN005251 PROJECT_ID:PR001995 VERSION 1 CREATED_ON May 13, 2024, 7:43 am #PROJECT PR:PROJECT_TITLE Molecular signatures of xenograft colon cancer models treated with topotecan: A PR:PROJECT_TITLE Mass Spectrometry-Based Study PR:PROJECT_SUMMARY Prostate cancer poses a significant health risk, ranking as the second most PR:PROJECT_SUMMARY common cancer among men in the United States. However, the effectiveness of PR:PROJECT_SUMMARY current anti-prostate cancer drugs is limited due to increasing drug resistance PR:PROJECT_SUMMARY and side effects. Consequently, there is a pressing need to develop new PR:PROJECT_SUMMARY compounds and identify novel drug targets that can surpass these limitations. PR:PROJECT_SUMMARY Due to their targeted mechanism, DNA minor groove binders (MGBs) are becoming PR:PROJECT_SUMMARY more popular as a relatively safe and effective alternative. In our research, we PR:PROJECT_SUMMARY employed multi-omics techniques to investigate the mechanism of action of a PR:PROJECT_SUMMARY novel MGB compound (MGB4) through LC-MS/MS-based untargeted metabolomics PR:PROJECT_SUMMARY combined with discovery proteomics analysis performed on LNCaP cells, which were PR:PROJECT_SUMMARY treated with MGB4, doxorubicin, or a combination of both compounds. Through a PR:PROJECT_SUMMARY one-way ANOVA test with a significance level of p-value < 0.05, we identified 99 PR:PROJECT_SUMMARY metabolites and 1143 proteins associated with the treatments. Our findings PR:PROJECT_SUMMARY indicate that treating LNCaP cells with doxorubicin or the MGB4 lead compound PR:PROJECT_SUMMARY yielded similar effects, albeit not identical, on the cells. Both compounds PR:PROJECT_SUMMARY deactivated the translation pathway in the cells. Furthermore, we observed PR:PROJECT_SUMMARY alterations in sphingolipid and amino acid metabolic pathways, potentially PR:PROJECT_SUMMARY contributing to the suppression of prostate cancer cell proliferation and PR:PROJECT_SUMMARY division. Additionally, doxorubicin and combined treatments resulted in reduced PR:PROJECT_SUMMARY metabolism of spermine and spermidine, likely stemming from decreased protein PR:PROJECT_SUMMARY synthesis of key enzymes involved in their pathways. Moreover, the combined PR:PROJECT_SUMMARY treatment exhibited a synergistic interaction between the two compounds, leading PR:PROJECT_SUMMARY to altered purine metabolism and a more pronounced reduction in metabolite PR:PROJECT_SUMMARY abundance compared to individual treatments. Overall, our study demonstrates the PR:PROJECT_SUMMARY robustness of the multi-omics approach in elucidating the mechanism of action of PR:PROJECT_SUMMARY promising drug candidates. It also suggests that MGB4 shows potential as a PR:PROJECT_SUMMARY candidate for prostate cancer treatment. PR:INSTITUTE Sharjah Institute for Medical Research PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 #STUDY ST:STUDY_TITLE Molecular signatures of xenograft colon cancer models treated with topotecan: A ST:STUDY_TITLE Mass Spectrometry-Based Study ST:STUDY_SUMMARY Colorectal cancer (CRC) is one of the most common cancers worldwide. Despite ST:STUDY_SUMMARY improvement in standardized screening methods and the development of promising ST:STUDY_SUMMARY therapies, the 5-year survival rates are as low as 10% in the metastatic ST:STUDY_SUMMARY setting. Metabolomics, the study of metabolites on a large scale, has provided ST:STUDY_SUMMARY new insight into disease diagnosis and biomarkers identification. We chose ST:STUDY_SUMMARY topotecan as an anti-cancer drug in this context because, as far as we know, ST:STUDY_SUMMARY there are no studies examining the effect of this anti-cancer drug on metabolic ST:STUDY_SUMMARY alterations in CRC. In this study, untargeted metabolomic analysis study was ST:STUDY_SUMMARY performed to compare between four animal groups; HCT-116 xenograft models ST:STUDY_SUMMARY treated with topotecan, untreated HCT-116 xenograft models (vehicle controls), ST:STUDY_SUMMARY positive controls, and negative controls, using UHPLC-ESIQTOF-MS platform. One ST:STUDY_SUMMARY way ANOVA analysis discovered 53 statistically significant metabolites among all ST:STUDY_SUMMARY four groups (p <0.05). T-test revealed that 15 metabolites were statistically ST:STUDY_SUMMARY significant among vehicle controls and negative controls. Also, 20 metabolites ST:STUDY_SUMMARY were statistically significant among the potential respondersto topotecan and ST:STUDY_SUMMARY the vehicle controls. In addition, only 1 metabolite was statistically ST:STUDY_SUMMARY significant among the positive and negative control. Ultimately, by analyzing ST:STUDY_SUMMARY metabolomic profiles, our findings can create a map that can be utilized to ST:STUDY_SUMMARY assess the anticancer activity of topotecan in CRC. More studies with larger ST:STUDY_SUMMARY number of models are needed to verify the implication of the significantly ST:STUDY_SUMMARY altered metabolites and metabolic pathways in diagnosing and treating CRC. ST:INSTITUTE Sharjah Institute for Medical Research ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C1A1-01-8800 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A1-01-8800.d SUBJECT_SAMPLE_FACTORS - C1A1-02-8801 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A1-02-8801.d SUBJECT_SAMPLE_FACTORS - C1A2-01-8802 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A2-01-8802.d SUBJECT_SAMPLE_FACTORS - C1A2-02-8803 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A2-02-8803.d SUBJECT_SAMPLE_FACTORS - C1A3-01-8804 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A3-01-8804.d SUBJECT_SAMPLE_FACTORS - C1A3-02-8805 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C1A3-02-8805.d SUBJECT_SAMPLE_FACTORS - C2A1-01-8806 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C2A1-01-8806.d SUBJECT_SAMPLE_FACTORS - C2A1-02-8807 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C2A1-02-8807.d SUBJECT_SAMPLE_FACTORS - C2A2-01-8808 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C2A2-01-8808.d SUBJECT_SAMPLE_FACTORS - C2A2-02-8809 Sample source:Serum | Group:Vehicle Control RAW_FILE_NAME=C2A2-02-8809.d SUBJECT_SAMPLE_FACTORS - C3A2-01-8812 Sample source:Serum | Group:Responders RAW_FILE_NAME=C3A2-01-8812.d SUBJECT_SAMPLE_FACTORS - C3A2-02-8813 Sample source:Serum | Group:Responders RAW_FILE_NAME=C3A2-02-8813.d SUBJECT_SAMPLE_FACTORS - C3A4-01-8817 Sample source:Serum | Group:Responders RAW_FILE_NAME=C3A4-01-8817.d SUBJECT_SAMPLE_FACTORS - C3A4-02-8818 Sample source:Serum | Group:Responders RAW_FILE_NAME=C3A4-02-8818.d SUBJECT_SAMPLE_FACTORS - C4A1-02-8820 Sample source:Serum | Group:Responders RAW_FILE_NAME=C4A1-02-8820.d SUBJECT_SAMPLE_FACTORS - C4A2-01-8821 Sample source:Serum | Group:Responders RAW_FILE_NAME=C4A2-01-8821.d SUBJECT_SAMPLE_FACTORS - C4A3-01-8823 Sample source:Serum | Group:Responders RAW_FILE_NAME=C4A3-01-8823.d SUBJECT_SAMPLE_FACTORS - C4A3-02-8824 Sample source:Serum | Group:Responders RAW_FILE_NAME=C4A3-02-8824.d SUBJECT_SAMPLE_FACTORS - C5A1-01-8825 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A1-01-8825.d SUBJECT_SAMPLE_FACTORS - C5A1-02-8826 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A1-02-8826.d SUBJECT_SAMPLE_FACTORS - C5A2-01-8827 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A2-01-8827.d SUBJECT_SAMPLE_FACTORS - C5A2-02-8828 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A2-02-8828.d SUBJECT_SAMPLE_FACTORS - C5A3-01-8830 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A3-01-8830.d SUBJECT_SAMPLE_FACTORS - C5A3-02-8831 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A3-02-8831.d SUBJECT_SAMPLE_FACTORS - C5A4-01-8832 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A4-01-8832.d SUBJECT_SAMPLE_FACTORS - C5A4-02-8833 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A4-02-8833.d SUBJECT_SAMPLE_FACTORS - C5A5-01-8834 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A5-01-8834.d SUBJECT_SAMPLE_FACTORS - C5A5-02-8835 Sample source:Serum | Group:Negative Control RAW_FILE_NAME=C5A5-02-8835.d SUBJECT_SAMPLE_FACTORS - C6A1-01-8836 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A1-01-8836.d SUBJECT_SAMPLE_FACTORS - C6A1-02-8837 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A1-02-8837.d SUBJECT_SAMPLE_FACTORS - C6A2-01-8838 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A2-01-8838.d SUBJECT_SAMPLE_FACTORS - C6A2-02-8839 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A2-02-8839.d SUBJECT_SAMPLE_FACTORS - C6A3-01-8840 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A3-01-8840.d SUBJECT_SAMPLE_FACTORS - C6A3-02-8841 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A3-02-8841.d SUBJECT_SAMPLE_FACTORS - C6A4-01-8842 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A4-01-8842.d SUBJECT_SAMPLE_FACTORS - C6A4-02-8843 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A4-02-8843.d SUBJECT_SAMPLE_FACTORS - C6A5-01-8844 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A5-01-8844.d SUBJECT_SAMPLE_FACTORS - C6A5-02-8845 Sample source:Serum | Group:Positive Control RAW_FILE_NAME=C6A5-02-8845.d SUBJECT_SAMPLE_FACTORS - C3A1-01-8810 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C3A1-01-8810.d SUBJECT_SAMPLE_FACTORS - C3A1-02-8811 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C3A1-02-8811.d SUBJECT_SAMPLE_FACTORS - C3A3-01-8815 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C3A3-01-8815.d SUBJECT_SAMPLE_FACTORS - C3A3-02-8816 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C3A3-02-8816.d SUBJECT_SAMPLE_FACTORS - C4A1-01-8819 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C4A1-01-8819.d SUBJECT_SAMPLE_FACTORS - C4A2-02-8822 Sample source:Serum | Group:Nonresponders RAW_FILE_NAME=C4A2-02-8822.d #COLLECTION CO:COLLECTION_SUMMARY After 7-8 weeks from the beginning of the experiment, all mice were sacrificed CO:COLLECTION_SUMMARY for blood and tissues collection. First, mice were anaesthetized with CO:COLLECTION_SUMMARY inhalational anesthesia using 3% isoflurane for induction and 2% isoflurane for CO:COLLECTION_SUMMARY maintenance in a desiccator. Then, by puncturing the heart, blood was CO:COLLECTION_SUMMARY immediately collected in an Eppendorf tube, then centrifuged at 14000 RPM for 15 CO:COLLECTION_SUMMARY minutes to collect serum CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Topotecan hydrochloride hydrate (C23H26ClN3O6). HCl. H2O purchased from TR:TREATMENT_SUMMARY Sigma-Aldrich was kindly provided by Drug Design and Discovery research group. TR:TREATMENT_SUMMARY Based on literature, the administration schedule can significantly affect the TR:TREATMENT_SUMMARY pharmacodynamic effects of topotecan (efficacy and toxicity). It was found in a TR:TREATMENT_SUMMARY previous study that topotecan activity was at its optimum when administered at TR:TREATMENT_SUMMARY 0.625 mg/kg/day (d × 5) for 4 consecutive weeks schedule for ovarian carcinoma TR:TREATMENT_SUMMARY xenografts (Guichard et al., 2001). So, this dosing schedule was used in our TR:TREATMENT_SUMMARY study. 37 Omni calculator (Omni Calculator, n.d.) was used to calculate the TR:TREATMENT_SUMMARY required total daily dose to be administered to each mouse using animal weights. TR:TREATMENT_SUMMARY An average weight of 27 g was used to calculate the daily dose to be injected TR:TREATMENT_SUMMARY (0.016875 mg/mouse). This amount was multiplied by the number of animals that TR:TREATMENT_SUMMARY will be injected with the topotecan (12 animals), and by the number of days (20 TR:TREATMENT_SUMMARY days), the total needed amount was 4.05 mg. Topotecan was dissolved in 2% DMSO TR:TREATMENT_SUMMARY as an organic solvent, and 98% PBS, vortexed for 60 seconds, divided into 20 TR:TREATMENT_SUMMARY Eppendorf tubes and stored in the -80 °C, each tube for one day, for 12 animals TR:TREATMENT_SUMMARY (7 xenograft models and 5 positive controls), throughout the 20 days of TR:TREATMENT_SUMMARY treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL o f each serum sample was added into Eppendorf tube, 300 µL of methanol SP:SAMPLEPREP_SUMMARY (Wunstorfer Strasse, Seelze, Germany) was added to it, followed by vortex and SP:SAMPLEPREP_SUMMARY incubation at - 20 °C for 2 hours. Next, samples were vortexed and then SP:SAMPLEPREP_SUMMARY centrifuged at 14000 RPM for 15 minutes. Then, the supernatant was evaporated SP:SAMPLEPREP_SUMMARY using speed vacuum evaporation at 35 - 40°C. Extract samples were then SP:SAMPLEPREP_SUMMARY resuspended with 200 µL of 0.1% formic acid in Deionized Water-LC-MS CHROMASOLV SP:SAMPLEPREP_SUMMARY from Honeywell (Wunstorfer Strasse, Seelze, Germany). Formic acid helps in SP:SAMPLEPREP_SUMMARY dissolving the metabolites and donating a proton because the analysis was done SP:SAMPLEPREP_SUMMARY in the positive ionization mode. Then, the supernatant was filtered using a 0.45 SP:SAMPLEPREP_SUMMARY µm pore size hydrophilic nylon syringe filter for LC-MS/MS analysis and SP:SAMPLEPREP_SUMMARY collected in an insert within LC glass vials. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were chromatographically separated by inline reversed-phase CH:CHROMATOGRAPHY_SUMMARY chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker, CH:CHROMATOGRAPHY_SUMMARY Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B CH:CHROMATOGRAPHY_SUMMARY 0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8µm CH:CHROMATOGRAPHY_SUMMARY beads) was maintained at 35C. For metabolomics, 10 µL was injected twice for CH:CHROMATOGRAPHY_SUMMARY each sample and eluted using a 30-minute gradient as follows: 1% ACN was held CH:CHROMATOGRAPHY_SUMMARY for 2 minutes, ramping to 99% ACN over 15 minutes, held at 99% ACN for 3 minutes CH:CHROMATOGRAPHY_SUMMARY before re-equilibrating to 1% ACN for 10 minutes. Flow rates were 250 µL/min CH:CHROMATOGRAPHY_SUMMARY for elution and 350 µL/min for re-equilibration. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 1%B to 99%B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with MS:MS_COMMENTS Apollo II electrospray ionization (ESI) source. The drying gas was set to flow MS:MS_COMMENTS at 10 L/min and the drying temperature to 220C and the nebulizer pressure to 2.2 MS:MS_COMMENTS bar. The capillary voltage was 4500 V and the end plate offset 500V. For MS:MS_COMMENTS metabolomics the scan range was 20-1300 m/z. The collision energy was set to 20 MS:MS_COMMENTS eV, the cycle time to 0.5 seconds with a relative minimum intensity threshold of MS:MS_COMMENTS 400 counts per thousand and target intensity of 20,000. Sodium formate was MS:MS_COMMENTS injected as an external calibrant in the first 0.3 minutes of each LC-MS/MS run. MS:MS_COMMENTS MetaboScape 4.0 software was used for metabolite processing and statistical MS:MS_COMMENTS analysis (Bruker Daltonics). The following parameters for molecular feature MS:MS_COMMENTS identification and "bucketing" were set in the T-ReX 2D/3D workflow: For peak MS:MS_COMMENTS detection, a minimum intensity threshold of 1,000 counts is required, as well as MS:MS_COMMENTS a minimum peak duration of 7 spectra, with feature quantification determine MS:MS_COMMENTS using peak area. The file masses were recalibrated based on the external MS:MS_COMMENTS calibrant injected between 0-0.3 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples C1A1-01-8800 C1A1-02-8801 C1A2-01-8802 C1A2-02-8803 C1A3-01-8804 C1A3-02-8805 C2A1-01-8806 C2A1-02-8807 C2A2-01-8808 C2A2-02-8809 C3A1-01-8810 C3A1-02-8811 C3A2-01-8812 C3A2-02-8813 C3A3-01-8815 C3A3-02-8816 C3A4-01-8817 C3A4-02-8818 C4A1-01-8819 C4A1-02-8820 C4A2-01-8821 C4A2-02-8822 C4A3-01-8823 C4A3-02-8824 C5A1-01-8825 C5A1-02-8826 C5A2-01-8827 C5A2-02-8828 C5A3-01-8830 C5A3-02-8831 C5A4-01-8832 C5A4-02-8833 C5A5-01-8834 C5A5-02-8835 C6A1-01-8836 C6A1-02-8837 C6A2-01-8838 C6A2-02-8839 C6A3-01-8840 C6A3-02-8841 C6A4-01-8842 C6A4-02-8843 C6A5-01-8844 C6A5-02-8845 Factors Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Vehicle Control Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Responders Sample source:Serum | Group:Responders Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Responders Sample source:Serum | Group:Responders Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Responders Sample source:Serum | Group:Responders Sample source:Serum | Group:Nonresponders Sample source:Serum | Group:Responders Sample source:Serum | Group:Responders Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Negative Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control Sample source:Serum | Group:Positive Control 1-Methyladenosine 7646 7458 6718 7796 7700 7690 8324 7184 8206 7932 8798 9930 6426 5138 7760 3894 5424 6510 3438 7330 0 0 4612 6448 4796 0 0 5200 7012 6652 5276 6352 6474 6392 7944 10348 6744 6268 6554 8012 7088 7978 0 3334 11a-Hydroxyprogesterone 9738 8846 10450 9074 7550 7492 5254 7370 7182 6964 7022 6232 6262 5556 5738 6082 7634 4102 5366 7066 5206 4952 6926 9524 7022 4842 5598 7728 7624 7496 6466 6958 7546 7992 9684 8518 7518 9414 9814 7670 9348 10284 6724 9554 2,3-Diaminopropionic acid 6264 6790 7690 6366 5464 5552 5032 4184 6754 5512 13478 11138 7048 7288 5186 6366 4656 3980 4392 5376 7358 6982 4434 5792 9356 7878 5456 5390 3536 4272 4930 5242 64408 60152 5542 5250 5936 5488 4942 4586 5284 5636 5812 4734 2,4-Diaminobutyric acid 14724 14538 11408 11414 15048 12090 13296 13406 15912 15054 17338 17852 20192 19492 17128 17000 13736 12808 11118 12824 0 13282 12592 13994 14578 14896 19268 13328 11512 9626 15548 15832 11962 13828 10518 10986 9146 12032 10350 8150 16378 17434 9930 9762 2,5-Furandicarboxylic acid 1350 1124 890 1110 1166 1154 826 974 1698 1740 1126 1182 1138 1286 818 930 2182 1966 2202 1772 698 728 2296 2018 2664 2296 2482 2094 3046 3460 1274 1616 1532 1840 1656 2206 1434 1652 1838 2002 1786 2184 1964 2034 2-Hydroxyadenine 1546 1876 968 836 1164 1804 1296 858 2172 1894 13646 13306 5030 5182 1138 1134 4208 4410 3360 3150 1042 1114 3242 4474 2170 2058 2134 3146 2342 2560 1504 2322 978 0 7074 6682 1476 1938 9028 7918 3726 2166 1270 1540 2-Hydroxyphenethylamine 1310 1616 1896 1536 2050 1434 520 610 2072 1822 1024 1028 2848 3196 3340 864 2166 2210 2422 3302 3296 0 1660 2310 508 0 0 1322 830 924 1722 1126 1794 2028 1018 1032 2386 2350 1806 1262 2402 0 412 278 2-Methoxyestradiol 412 420 0 0 0 0 480 466 446 944 582 420 730 1116 0 542 1418 1012 788 1030 974 1542 740 1208 520 0 1810 2014 2374 2206 944 650 1558 1070 1192 1486 922 1058 1108 1542 2380 0 1322 1180 2-Oxoarginine 978 1064 880 448 0 0 0 0 698 1490 0 510 1954 2960 306 0 2340 2324 3410 2378 0 0 2520 1770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3,4,5-Trimethoxycinnamic acid 1124 1110 1152 946 1332 808 1244 920 1124 1090 1012 1434 1000 798 1298 1074 1150 1782 734 1236 1546 1406 1540 1530 2230 1366 2378 1750 1450 1232 1380 1402 1382 1368 1306 1352 1362 1274 1176 1520 1046 1494 2096 2288 3-Hexenedioic acid 13140 13514 10812 10574 13028 12496 9284 9986 10738 11064 14276 13440 18700 20444 9262 14472 26070 28778 28240 16742 10956 13266 27778 34786 26620 29704 22382 12194 17536 18714 12746 14028 15262 17160 13908 13434 9214 11462 10884 12928 17742 19104 25284 18674 3-Indolepropionic acid 14044 14468 7462 7328 6708 8070 3872 3796 4316 5842 8608 6652 9034 10076 11612 11286 8506 5668 7488 7922 7808 6924 6974 5970 3910 4180 6612 5058 5096 6032 3832 0 5904 5490 2256 1608 2980 3646 2450 2942 2510 2990 2830 2052 3-Methylindole 25442 24392 21186 23136 23374 21830 20304 18078 24608 23602 26170 23960 21660 19060 17344 19010 20848 24418 17436 20040 17276 19954 24276 23814 16970 20380 17352 16308 22188 22676 17878 20630 31632 29106 18698 20226 0 18726 16160 14092 15382 17240 23226 24598 4-Aminohippuric acid 920 1162 1604 1866 1002 0 1520 1268 1060 0 1788 2252 516 1016 0 0 1080 0 0 0 998 894 642 0 1004 998 670 1094 2252 1966 1170 0 1956 2298 1766 1186 1852 1302 1420 1640 0 0 1590 1268 4-Hydroxyproline 1430 1546 1322 1568 1316 1224 1282 1498 1182 1608 1682 1922 1280 1162 2326 2498 1372 1866 1268 1710 1462 1022 1620 1676 1882 2268 1724 1786 2152 2326 2040 2500 1278 1680 2838 2554 1496 1540 1170 1982 1356 2000 1586 1610 5'-Methylthioadenosine 12156 11866 8884 11158 14292 12224 12076 12094 16448 14728 5346 4626 2980 3144 8724 8498 4656 4704 34670 42204 13974 12296 31234 35700 7538 8374 23352 22884 21212 21996 16342 14992 11912 12116 19516 18486 13346 12996 18466 17556 23754 27308 20156 21270 5-Aminolevulinic acid 662 882 736 970 486 604 670 722 462 534 1040 1048 870 670 1194 1286 926 712 582 1174 662 590 754 876 914 760 1176 1446 2098 1394 842 704 698 608 1100 1006 998 982 824 670 852 754 980 698 5-Hydroxy-L-tryptophan 1724 1570 2058 1594 1718 1242 946 1130 2480 2142 1568 1482 4526 3612 1566 1418 4392 4072 2800 3970 2298 2152 5110 5214 1234 1260 1566 1614 1422 1052 1272 1350 822 1026 1864 1710 1384 1108 1570 1286 976 948 944 1042 5-Methoxysalicylic acid 968 1066 672 640 1202 1120 1806 1062 874 932 256 392 1090 1104 1392 996 1306 768 0 0 1506 792 1198 1364 1178 1278 966 988 1310 1186 926 860 2906 2740 916 776 1140 1084 1164 922 652 710 766 800 5-Methoxytryptophol 1668 1674 946 912 1124 1780 674 760 420 468 550 310 760 518 552 420 414 626 292 494 0 322 564 698 1316 1268 3848 2620 626 562 1586 1016 466 402 656 580 532 468 488 530 864 836 502 712 5-Methylcytidine 87294 94954 116676 111876 60614 61468 58268 65090 64492 63044 59274 60764 50014 52118 85768 122406 55022 48920 69014 52040 76576 87260 41360 42190 130214 121312 98112 65426 57188 55544 72362 78868 31956 33996 59572 59630 88122 93644 79308 77622 76778 84484 86920 89600 6-Phosphogluconic acid 1104 1166 954 870 1016 936 826 738 1062 1202 974 1630 982 938 1302 1320 1004 1098 1236 644 562 526 656 680 986 1018 638 760 798 804 698 632 958 972 678 716 612 738 468 824 562 472 640 766 7-Dehydrocholesterol 7870 8386 4404 4326 6032 5452 2822 2368 1126 0 3840 3126 1270 1296 5830 6446 536 724 3866 4924 3000 2754 1656 1014 702 642 782 796 0 0 294 346 0 0 0 630 452 354 182 356 534 0 0 0 7-Ketocholesterol 12912 12078 6086 5282 1218 820 1780 1560 6696 7292 1810 1626 21320 25162 5206 3688 21388 22380 24460 22972 272 0 26032 26230 400 540 478 252 542 354 582 646 0 0 1060 762 394 340 360 0 380 328 0 226 7-Methylguanine 3130 3436 3032 2338 4122 2958 2064 2636 3554 3484 4018 4182 3398 3162 2932 2504 4218 3238 2516 2918 0 2622 3696 3476 5210 5028 3260 2634 3322 2980 2118 3138 0 1908 3486 2512 0 2576 1922 2490 2638 2868 2382 1920 Acetoin 1082 866 1140 1324 1780 1050 1650 982 1194 1294 2204 1830 918 976 1120 824 1294 698 1436 1496 1244 1020 1138 1242 818 992 1896 1492 1162 1114 738 974 1342 0 1014 1234 1148 1062 0 1368 1516 1572 950 0 Acetone 1626 946 1330 1348 892 1270 924 936 1100 1322 1092 1264 1228 1130 1000 1328 1920 958 1132 986 966 1188 2744 506 1374 1554 858 814 1028 894 760 972 848 1270 1044 1640 1678 1292 1122 1188 1546 974 1268 1446 Acetylcysteine 2342 1850 944 560 2844 2832 1232 1228 918 1246 2362 2156 950 1038 3238 3082 394 442 3920 3970 3188 3552 1414 1472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine 3582 3162 3562 3384 3890 4804 3148 2878 4928 4046 1796 2368 1090 1058 2988 1920 1512 1380 8114 8994 3488 4064 7620 8970 2374 2824 6670 6040 6106 5444 5192 4156 3480 4192 8080 6446 5462 3206 3972 6324 8452 7042 5692 5888 Adenosine 3200 3232 2682 2354 3324 3292 3366 3732 4234 4300 3400 3686 2248 2604 2238 1508 2308 3048 1930 3638 20080 80 3524 3110 2222 0 978 2878 2476 2880 2572 3374 26260 26698 3742 3504 3036 3206 8528 7370 3708 3940 43408 43538 Adenosine monophosphate 1948 1358 1388 1442 2176 1662 1368 1532 1604 1776 1680 2066 1876 1696 1408 1392 1766 1836 1474 2262 2700 2122 2308 2438 1576 1318 1738 1414 1680 1998 1590 1568 1854 2138 1892 1576 1490 1464 1634 1688 2466 1722 1616 1566 Aldosterone 3654 3688 3710 3282 4158 4776 452 0 2440 2434 3214 3564 1660 1786 3964 4290 3420 3036 6638 6318 9700 12050 7320 8180 0 0 0 0 0 0 0 0 0 0 0 0 590 598 498 628 464 572 514 0 All-trans-retinoic acid 7478 6012 6652 6592 8868 7770 9128 8068 8898 9260 9902 10480 8072 9274 3796 4518 16250 16248 1440 1440 4856 4982 2718 2238 3814 3408 8510 7396 8602 9160 3848 4484 342 486 4784 5248 3164 2548 2014 2122 3884 3070 2408 2450 Alpha-Aspartyl-lysine 1770 1788 1958 1838 1270 1190 892 1350 1850 1094 1564 1028 0 0 0 0 1432 1764 1374 1426 1184 1410 1562 1838 1718 2006 1762 1074 1580 1988 1360 1500 1984 2074 1790 1214 1210 1420 1208 998 1406 1312 1174 2194 Anserine 486 540 270 268 624 400 0 0 218 146 3242 2902 2624 1950 528 422 682 1080 1088 862 0 0 790 922 1608 2004 772 464 978 950 754 742 416 362 842 1000 272 256 438 626 440 554 628 572 Aspartame 43032 43234 39608 38870 40784 37830 37576 38472 41324 38454 33426 30092 28330 26936 27478 26902 31402 37130 35390 35072 34290 26878 42224 40434 47672 48284 49132 41260 62686 62516 43072 40258 54826 61426 42238 40534 41632 43056 24444 24080 32444 33420 45088 43618 Benzocaine 12630 15004 12834 13190 11770 11714 12854 13062 15152 12732 9296 9456 7144 7206 9024 8200 9702 9482 9448 9938 11528 9092 11744 12472 13854 15016 13782 13450 20960 21066 13042 11478 18192 21530 12836 12516 12044 12864 7990 6878 8598 10018 18422 13864 Benzoic acid 7094 7080 8000 8600 7762 7468 5810 6186 6890 7646 7922 7580 6634 8092 8320 2530 9020 5446 0 9740 0 0 0 12814 2024 0 360 7550 8944 9492 7086 7068 7984 9668 12468 10600 8418 8802 5394 5176 7702 6788 2948 1162 Betaine 15090 12548 11722 11350 14130 13898 10598 10868 11802 12264 9646 11394 12042 10738 8848 9612 11934 12484 10876 12146 11802 12722 14936 15532 12934 12440 15596 11040 14150 14222 11244 10946 12448 14466 10944 14170 9684 10230 9692 10062 10184 11810 12956 13142 Canavanine 1344 1358 4488 2866 1696 1742 1546 1390 2038 2046 2484 2750 0 0 0 0 3474 3304 1074 1148 2212 2056 2418 2598 5006 4048 1844 2134 2876 2422 2436 2296 2832 3040 1734 1456 2504 2050 2394 2560 1716 1636 4028 4244 Cholesterol sulfate 4556 4210 2268 1846 6720 7044 1022 928 810 566 1952 2388 818 744 12158 12184 0 0 7310 8284 3498 3406 0 0 0 892 0 604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cis-Aconitic acid 1054 710 824 952 1104 992 1016 1038 1098 872 0 0 0 0 0 0 0 0 0 1236 0 586 0 1332 0 546 0 1274 0 0 1148 1090 568 520 1058 948 1210 1058 1054 946 1544 970 0 262 Cortexolone 55160 53702 49682 52744 16822 13330 1188 982 31676 32562 10560 12764 6256 5610 7154 7460 22758 21972 10306 11496 25052 21688 50314 53928 7776 7856 17230 17630 44526 45314 17310 17934 1034 960 33514 31898 77020 76962 54220 61392 57132 55890 56758 57998 Cortisol 5634 5574 12150 9542 7660 8346 1272 1312 5560 6200 8730 7714 8380 8706 6360 5148 15748 14290 10312 10758 13648 12386 27148 23600 0 0 406 0 742 616 492 450 0 0 952 874 2908 3874 4284 4402 4630 4940 6854 4970 Creatine 3468 3280 2664 2356 2910 3306 2184 2310 2968 2030 10040 9892 12164 12706 2554 3146 10584 12600 6872 6530 3170 2744 9154 10638 14586 16994 7006 5192 7432 7304 3888 4386 3626 3680 6210 5294 4144 4350 2468 3328 4508 5784 5082 4952 Cytidine 582 634 628 664 510 398 452 484 862 462 872 590 582 0 556 680 1298 1454 1032 1200 1306 636 1012 1032 31636 34114 34104 20682 23978 25222 25588 25508 13894 14624 20856 23388 20620 19984 24204 23374 28230 36678 38052 35420 Cytosine 0 676 1094 576 854 0 946 716 0 0 0 0 1042 984 0 924 1182 2200 1594 1332 1732 1672 1376 2094 21592 23464 22378 15636 15692 17910 17092 17760 8592 10284 16292 18002 15426 14334 16364 13966 17216 19728 25046 23200 D-Glucurono-6,3-lactone 1006 1066 884 768 810 546 642 634 1062 0 716 602 664 908 0 1108 772 830 1012 748 1016 748 726 740 1462 1348 1440 1334 1390 1368 890 1038 0 664 1326 1108 1564 1624 1062 1620 1280 1214 1030 1334 D-Limonene 1586 1570 1936 2046 1622 2228 0 202 910 900 1084 708 598 616 1956 1674 826 578 976 826 1356 672 852 770 734 694 622 316 674 0 610 714 330 282 1156 816 1476 1066 1122 1584 2260 1484 1090 946 D-Lysine 2706 2340 952 862 0 0 0 0 1116 784 0 448 2810 2366 868 1018 1728 1650 2320 2370 0 314 2960 3164 432 462 306 326 290 0 0 242 314 288 248 260 272 436 220 220 420 160 206 200 Daidzein 894 1170 610 976 1408 1088 1074 1782 972 1190 1086 1218 498 438 630 0 746 938 686 588 1096 906 1380 1458 1108 810 0 624 1022 3450 642 362 1136 1194 0 0 0 0 0 0 0 0 0 520 Deoxycytidine 0 0 0 386 0 724 0 410 942 0 0 0 424 0 0 0 570 782 1738 2152 0 0 0 760 5116 0 2840 13336 12686 12302 14188 10416 7430 6948 12136 11450 17760 17516 9418 12286 9608 3476 1014 3972 Diaminopimelic acid 1722 1452 1860 1914 896 1490 286 474 836 694 402 386 442 384 802 1328 792 578 564 1034 662 178 596 700 0 1928 2078 1814 1716 2006 2154 1740 180 0 1304 2094 1542 1988 1660 2004 1984 2368 1844 1644 Dimethylmalonic acid 1104 972 1188 1644 1008 0 1224 1134 1148 1438 700 688 670 542 274 0 898 1392 530 1216 764 482 1596 1416 1240 842 1848 2058 1826 1692 1944 1592 0 0 1406 1392 1038 842 854 0 2030 2050 3012 1780 DL-2-aminooctanoic acid 20156 21096 21110 22140 18834 15538 11888 13672 15584 14776 20026 18794 21910 21720 15270 17814 20912 21064 21800 22312 17034 20684 23752 27068 21066 24072 25302 14488 15872 14834 13086 11454 17690 19298 12036 12610 18046 17516 19598 17510 18316 20144 22208 22392 Dodecanedioic acid 4242 3014 2904 2998 2250 2688 1922 0 2984 2266 2250 3204 2504 2206 2286 2170 2738 3040 1848 2388 2096 2208 2324 2394 2436 3158 1838 2324 2220 1976 2210 1900 3354 2856 2728 1958 2426 2170 1896 2122 1940 2148 2278 2234 DUMP 1882 2168 2064 2364 1968 2016 1998 1638 0 2278 1754 1794 1986 2062 2086 1664 1914 0 2040 1636 1764 1534 1542 1534 1622 1516 1440 1476 1516 1694 1406 1592 1636 1308 2084 1904 1666 2104 0 1688 1856 1986 2012 1736 Elaidic acid 12888 14136 15676 12106 11852 11260 5476 6448 7032 6372 2902 1854 5320 6282 3042 3850 7344 8074 3730 3840 2976 2954 2962 2456 1406 1660 1034 1204 868 920 1050 508 400 620 784 708 1086 984 854 824 908 1284 0 596 Epicatechin 1124 958 1506 1588 2604 2844 1664 1410 3224 3590 1672 2070 1350 1132 2978 2976 688 684 1808 2006 2030 1852 898 854 1290 0 3090 2776 1432 1004 1712 1428 3744 3150 1770 1808 2394 2136 2118 1896 1936 2048 1858 1462 Ethanolamine 10472 9280 9904 9984 9660 10452 11810 10656 12186 10634 9966 9384 7244 6784 9324 8848 7178 6274 4222 4108 11432 10482 5152 4990 4458 4604 6900 6390 7694 8642 7544 6476 5068 4868 7308 6594 6958 7892 5126 4858 5480 5442 5986 6236 Genistein 0 1316 652 644 1028 1052 1124 1356 1232 1108 884 1378 870 868 642 652 910 988 552 636 932 798 1152 1044 472 0 434 0 976 1002 0 0 1096 1288 0 0 412 0 0 0 0 0 0 0 Glutathione 2666 2822 2134 2514 3756 3398 2676 2380 2542 2518 0 1408 1718 1470 2094 2262 1600 1372 2032 2438 1746 1824 2422 2216 2570 2774 3108 3132 3198 3268 2248 1982 3228 3376 2344 2116 2250 2658 3068 3250 4554 4988 3632 3358 Glycerophosphocholine 31554 32872 41844 40212 23504 23234 20338 22278 20640 20946 23400 24472 17710 18490 37058 36750 17996 17012 19176 17348 20240 19466 10374 10216 44052 41576 27452 23008 17028 19068 26476 32462 10206 10214 23370 22238 33158 33264 29416 28124 23292 25046 24988 24680 Glycine 1332 1490 1180 1632 1632 1508 1676 1004 1554 1148 858 906 862 702 1068 1140 1448 1394 1690 1650 1232 1006 1688 1322 1294 1026 1346 1420 1954 2070 872 1044 770 778 1104 932 946 616 1474 1910 1860 854 1280 1190 Guanosine 0 0 0 0 4534 5216 17674 18414 2452 2624 0 0 0 0 0 0 0 0 7370 7268 76958 42672 5390 5280 0 0 4148 3334 0 0 14460 15956 0 0 2188 2074 15260 14456 6574 6370 6776 8298 31364 33330 Hematoporphyrin IX 0 0 0 0 40292 33354 1248 1276 0 0 0 0 0 0 48632 54554 0 0 0 0 96220 92808 0 0 748 788 808 908 728 922 240 216 1656 1352 0 0 358 380 338 150 1872 1512 754 934 Heptadecanoic acid 3720 3510 5906 6196 4108 3648 3352 3056 4644 4814 3118 2718 3698 2186 4476 4882 1912 2280 3280 3910 3962 3062 2228 1878 2440 2458 4876 4378 3946 4156 5048 4064 2512 3416 3792 3986 6780 7788 6290 4932 7138 5686 4320 5006 Hippuric acid 5262 4806 9980 11608 9108 9904 8042 9732 12002 11132 14446 13852 11910 12126 6578 7322 14248 15602 6666 7260 3852 3452 9102 10238 7678 6574 2696 2326 4908 4450 5202 4674 8412 9524 922 1200 1198 1184 1178 680 688 1138 1602 1406 Homovanillic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142 1420 1348 1766 1466 1844 1948 1484 2096 2336 2164 0 432 1068 972 952 1008 518 622 988 456 Hydroxyindoleacetic acid 3282 3654 3344 3380 3546 3584 1704 1726 2718 2450 4264 3290 2896 3408 2414 2214 4996 4286 3036 5026 4142 3828 3782 4254 1884 1316 2964 2198 2058 2608 1642 1864 2800 3370 1934 2476 1614 2226 1762 2204 1910 1692 2314 1808 Hydroxyisocaproic acid 1130 0 1122 0 1464 946 1014 0 1042 0 0 1068 0 1026 0 0 1056 1110 1006 1344 1118 1108 1040 996 1098 1106 1060 1258 1110 0 1100 906 998 1096 1378 0 1140 1398 1114 1202 1324 1204 1484 1442 Hypoxanthine 1834 2458 24186 21128 199414 208730 259768 245282 81066 97712 734 876 1162 974 862 484 1512 1370 156160 170228 378326 273340 146904 157950 1752 1090 271530 283768 2456 2100 309510 305016 6690 6676 101754 88666 277636 285420 183922 177170 110324 106016 194978 193908 Indole 172138 153962 172356 175250 177340 163256 151882 147220 198970 179364 184538 189754 160266 154380 123282 126434 165330 167584 125338 136816 136254 134822 191072 198018 140764 145802 125742 121850 160108 163238 144868 152060 232160 232618 142090 142572 130040 124116 114842 108624 109012 120558 164532 170856 Indole-3-carboxylic acid 952 826 946 1190 920 1040 1206 1118 992 1222 1070 996 746 892 1318 1358 996 896 1012 1600 2312 0 0 930 890 826 1878 884 896 944 1800 1162 1458 1454 960 944 890 1088 980 726 610 622 1054 1364 Indoleacrylic acid 697986 713252 694410 695672 686982 690594 657686 654622 735636 718926 746250 744452 654490 651964 609156 596920 706168 709440 611144 626140 644320 609608 746728 741066 663046 657422 602548 569556 695126 706372 671156 618930 763694 757290 671454 677506 584334 598950 569312 562722 569072 573018 694616 713766 Indolelactic acid 6726 6362 4006 4000 4518 3736 4520 4896 6666 7746 7374 6800 6518 8554 6646 5942 11332 11508 5452 6966 8934 8330 6622 5926 2486 2402 2962 2684 3352 3242 2810 2660 6212 6414 1504 1520 2472 2198 1684 1482 1336 1950 1722 1912 Inosine 1860 1846 13760 14326 129626 128832 162986 164722 49806 54184 688 0 776 858 328 0 636 622 79900 88816 330236 183048 75334 77896 1618 624 188646 193742 752 636 212850 215794 3322 4592 47676 45786 187478 192236 95528 106422 56170 59696 116760 110162 Isocitric acid 28864 35266 30232 31658 22460 24400 20892 19032 27094 30610 43596 44164 31278 36174 34750 48658 46804 56574 24032 24336 37756 1832 30682 30204 67528 1670 25282 27582 54356 51878 21324 28354 46998 42494 27308 25802 28934 29462 29314 28150 22496 20922 32136 34002 Isovalerylcarnitine 53452 54306 52366 48620 68562 65708 52420 49860 86902 82648 55348 54908 57320 58984 37306 33556 98918 96724 60986 60318 63978 61762 150706 147154 50452 56166 37480 32256 50598 47842 44284 44376 66622 71714 46666 48502 25432 26230 29408 34428 42188 43472 56150 53900 Kynurenic acid 3706 3536 2098 2144 3460 3594 1000 1262 2154 1692 2668 2712 1594 1742 2054 1236 2606 2774 1136 1670 2550 2608 2228 2564 3302 3058 952 1142 1346 1346 1046 958 1130 1188 750 942 1504 1560 732 876 1024 860 1308 1988 L-Acetylcarnitine 214882 207062 162110 147650 181492 184884 135492 145276 157752 166904 225504 197036 257972 276766 134946 218958 435280 450682 384508 244402 168918 192938 438248 566864 412866 453994 328418 190468 266014 256916 167922 203880 222912 230300 196854 207150 145780 141380 173304 177136 226816 263106 352320 306024 L-Alanine 744 1106 982 964 716 870 626 504 790 982 762 1142 1382 1154 836 984 1444 1418 1214 1086 1040 876 1390 1166 2230 1710 1684 1512 1958 1876 1068 1206 1420 1244 1200 1258 1154 1208 924 824 1028 1354 1140 1482 L-Arginine 9376 9152 6952 7408 4954 4690 9936 11104 2322 1554 4886 4158 9502 9214 4510 4482 3228 3602 7578 7116 6114 6528 10662 10464 6422 8940 5438 6618 7096 7160 6552 5556 8316 10172 5758 5966 4762 4606 0 0 3498 3742 5406 6014 L-Aspartyl-L-phenylalanine 1286 1048 1208 1020 1292 1166 926 1032 714 726 744 946 1010 280 1024 722 1044 1078 1020 1230 670 976 1166 1024 1118 808 1036 1142 1438 1118 840 1056 912 1328 1316 1184 1196 822 842 1170 1110 1226 1252 898 L-Carnitine 13284 12926 14858 16348 14592 12430 13056 13848 11214 12272 12442 13244 10926 12342 14662 16932 13506 12468 17670 12994 13554 13502 11902 13196 14688 17044 16680 13878 12836 13016 13258 12946 11494 8444 15704 13870 14500 16878 14110 12338 12424 12630 17094 16402 L-Dopa 450 400 902 1162 592 346 520 472 736 730 1242 1286 0 262 738 590 776 936 764 476 918 786 810 720 1142 1242 1078 1180 1284 1024 1286 1172 808 804 746 920 1164 1190 980 1320 1012 916 1396 1598 L-Fucose 568 710 602 586 834 588 858 1032 906 876 1344 1132 1200 952 1126 948 954 1214 1108 938 2156 2340 1006 872 1308 1322 1668 1692 996 940 790 782 466 612 544 900 902 1010 662 866 1404 1326 1158 988 L-Glutamine 1242 1270 1902 1694 922 1344 884 950 684 1038 2572 3262 576 714 484 180 1396 1408 764 530 996 1472 842 792 952 1448 676 964 1934 1612 1534 1196 2240 1350 1010 1206 592 600 1746 2266 778 986 1014 916 L-Kynurenine 2534 2408 3230 2758 2478 3348 1098 1364 2410 1880 3120 3664 2366 1980 1150 2008 3168 4046 3152 3674 2930 2294 3766 4004 1508 1132 2528 1938 1862 2466 1538 2064 2720 2642 1330 1818 1378 1710 1452 1622 1330 1252 1828 1750 L-Leucine 13336 14900 12714 12946 13672 13676 10740 10212 14090 13742 10698 10936 13684 12832 8436 10016 16666 17566 17716 15526 19336 0 24412 19632 14572 4124 17056 10810 13004 12546 10622 11500 15764 15314 12150 10566 9312 10762 9720 10324 9274 9294 0 20028 L-Methionine 8536 7954 8190 7558 9052 8046 7540 8032 8344 8504 7220 7006 6842 6532 6026 9194 9422 10536 9036 7198 11640 11176 8776 10150 10924 11776 2366 8674 9112 10534 8216 10950 7830 8278 8850 9290 7108 6830 6152 7062 5748 0 11466 11584 L-Norleucine 13514 12040 11976 11738 14470 13470 12056 12600 12916 13612 10088 10856 8842 9858 7444 7608 10056 10600 8058 11154 9506 8904 11308 13090 17220 15008 13982 13350 18450 18060 9692 14090 16392 17528 11514 12136 9728 8806 6648 6372 6878 7314 12600 10810 L-Phenylalanine 76032 78860 72644 71554 69256 67114 61466 64578 78862 73526 74124 79852 67446 62400 54570 57036 75900 78234 74260 79782 74186 62736 88578 83324 75750 69154 66992 61500 93646 95468 71130 71032 93104 95468 74530 74232 56156 54090 52340 52472 61516 60410 81404 83488 L-Proline 1396 1668 1120 1284 862 704 672 804 1374 1670 1574 1374 3294 3678 1208 1394 3308 4242 3896 3404 616 912 4258 4342 396 752 854 1118 1596 712 730 530 876 740 842 692 314 320 800 426 486 230 444 428 L-Tryptophan 206132 203984 203332 198422 200558 197938 186706 177942 222962 208214 219704 220752 186866 183402 157358 158396 205230 206544 156588 172434 171836 172928 241756 250994 178430 182686 161696 146056 207668 208934 187842 190640 283940 298940 190418 194242 161596 167886 148030 152082 132998 142256 207090 207810 L-Tyrosine 1998 2106 1812 1918 1772 2750 1648 1548 1640 1198 1860 1670 1262 1498 2020 1342 1622 2272 1566 1658 1350 136458 1236 1012 1794 110874 0 3042 1816 1430 0 916 1198 798 974 0 1396 1696 1356 1470 2094 1056 0 0 L-Valine 6486 6684 5692 6932 6160 5858 5976 5192 4732 4500 5158 4284 4288 3348 4052 4268 4900 5072 4104 4424 3452 3136 4210 4758 7100 6738 6662 7008 7728 8398 5350 5900 6320 5468 5428 4988 5274 4414 4098 4182 4554 4996 5624 5582 Levoglucosan 1466 2056 2170 1826 1394 1536 902 898 1572 1846 882 910 846 1084 2598 2154 1456 1666 1880 1948 1672 1586 2024 1960 3822 3148 3320 2822 3742 3330 2788 2942 3276 3090 2998 2980 3494 3418 4506 4936 6140 5060 3772 4340 Linoleic acid 5782 5272 3368 3576 3528 2788 4276 3610 4370 5484 3040 2602 0 5104 3728 2884 3750 3582 2434 2156 0 2818 3480 3524 14878 13222 8602 8152 10326 8322 7718 6522 3028 3806 3944 3500 4834 5068 4992 6856 5402 5806 2730 3292 m-Coumaric acid 1376 1070 1436 1240 1584 974 1162 790 1460 1402 1004 1568 820 894 870 1356 684 940 680 1028 494 920 1396 994 1672 1272 1202 898 1640 1840 834 1054 1148 1328 1262 1794 1428 812 720 874 896 950 1232 1246 m-Cresol 11880 11668 10806 0 14740 11102 8052 10636 12918 10748 10420 10870 10776 12130 9500 9854 11892 11248 10622 12466 12928 8912 13544 14446 12308 9238 8606 10186 16658 14546 11568 8352 19654 13416 14984 10750 8024 8210 10742 6582 9680 8042 10884 11036 Methylhippuric acid 846 840 866 958 1416 1582 1858 1788 1648 1460 2088 1848 2666 2750 2714 2348 2366 2198 2112 3552 3330 3332 2906 3234 0 2856 3664 2410 3028 2486 2446 2648 2598 1842 1354 1652 1132 1328 808 728 1540 1360 2266 1738 Metoprolol 1110 1156 4944 3312 1180 1350 840 784 2110 2880 3414 3340 1328 1242 1014 1124 2878 2272 1206 1642 2150 1312 2054 2354 1828 2080 1432 1708 3718 4526 2872 3420 3136 2756 2686 2850 3672 4796 2256 2536 1290 1084 2300 2666 Myristic acid 6324 7032 7352 5136 6040 4134 5380 4440 5258 4538 5154 5608 4406 4538 3532 3742 3546 3204 3516 3910 4480 3920 5388 4516 4120 4498 5502 5500 4156 4056 4890 3256 0 4310 3244 4152 4214 2964 4190 3506 4416 5242 3532 3264 N-Acetyl-L-phenylalanine 800 1358 872 802 804 1116 782 1030 750 0 800 536 580 626 978 688 1286 1328 1700 1938 920 822 1124 966 876 822 862 798 1594 1954 458 576 1868 1942 830 1210 430 636 476 488 904 844 2170 1372 N-Methylhydantoin 1192 1242 982 1168 1300 968 1172 1340 1380 1326 1300 1140 1040 1428 1192 2012 2028 2374 2496 1500 1944 2332 2134 2444 1910 1886 450 1232 1110 1324 1048 1026 1110 1260 1782 1552 1918 1636 1086 990 1170 1972 1984 1790 N1-Acetylspermine 1156 1094 1286 1164 984 1192 1036 1112 992 1508 618 976 1538 1476 0 1224 840 764 0 744 1030 1016 1174 934 2768 2882 1806 1508 0 2094 1620 1866 1130 1036 1118 932 1554 1388 1644 1318 1664 1548 820 972 Naproxen 1526 2196 1672 2088 2974 0 3122 2656 3404 3232 2720 2192 1942 1712 6020 2214 1334 1822 0 2890 4056 1194 2440 2770 780 0 0 3092 2642 1904 1908 2318 3936 3526 2448 1760 2356 2636 2350 1296 1976 0 1232 1458 Naringenin 3330 2598 1636 1686 1512 1684 1932 1742 2008 1988 4304 4342 1030 1106 2528 2592 1348 2024 498 702 1206 864 694 708 1482 1912 2978 2316 4170 4456 2242 0 8542 8736 694 536 1580 1670 614 0 1258 894 992 1566 Niacinamide 3982 4084 3606 2806 3112 3154 3838 3218 3410 3916 6512 6806 5936 5736 3714 2872 5854 5754 5246 6138 1748 1468 6732 3934 8316 10376 4044 4646 5542 6234 3664 3364 6670 7680 9498 8876 4822 4996 6678 6894 4682 5196 3818 3476 Normetanephrine 2024 2170 2442 1816 1636 1972 2206 1962 1654 1990 1642 1390 1346 1380 1434 1142 1754 1640 1990 1568 1394 1226 1886 1530 2458 2408 1950 1866 2344 2862 1780 1868 1898 1510 1720 1464 1774 1410 1366 1530 1822 1356 2596 1730 Nutriacholic acid 138376 132376 135620 102396 113598 59328 63582 30506 32096 34132 21258 29920 28938 25234 21912 27710 30542 22838 17582 19240 29086 50606 57892 59128 19632 24548 32920 28660 42970 23934 26912 24410 23532 39034 23890 20728 20228 16526 19004 20326 23588 17422 17276 17324 o-Tyrosine 8086 9114 10186 10304 9984 8492 6262 5476 8414 8600 7906 7084 4730 5728 6752 6482 6688 6392 4634 5416 5422 4584 7146 8486 10032 9306 8556 7690 10064 10140 6402 5398 8058 9980 9770 9798 8220 6494 5052 5298 6504 5704 8740 9608 Octadecanedioic acid 5576 5984 6898 6986 7006 7386 5160 5240 11324 10296 5724 6646 21192 16526 12418 13568 12112 11944 4188 5524 8826 9736 13390 11438 11488 11558 9944 8104 9892 8592 9298 7702 1098 1254 6888 5702 4796 4468 4032 4596 7112 6302 3128 3404 Oxypurinol 11480 10434 10054 10124 9456 7500 7998 9080 12078 10402 4966 4622 6172 6536 2508 3632 8894 11138 6054 6104 3110 3108 11980 14892 6596 4240 18968 17544 18458 20054 15238 14602 2310 1858 12476 12558 9158 10080 7660 7266 21974 20528 18546 21116 p-Octopamine 2084 1706 2084 2280 3236 3182 2508 1984 2224 2524 2152 2026 1080 948 1706 0 1934 2038 3048 1660 1334 0 1374 2714 0 0 2410 1770 3468 2948 2106 2278 3518 3070 2010 2052 1288 1382 1300 1104 950 998 1334 1406 Pantothenic acid 30748 26580 29296 30222 31088 29734 24914 22446 32846 27016 38906 37860 49734 51726 23842 25586 47340 47408 30628 33328 30004 29446 43170 45554 35720 41924 26468 27986 28636 27500 15562 15990 37574 39208 23806 20924 20846 21056 18974 18876 21210 24236 17162 18982 Phenol 2328 2258 2814 3210 2232 2330 1828 1666 2120 2288 2580 2246 2344 2296 2914 0 3066 4520 0 2968 0 0 1084 4844 0 0 0 2146 2980 3184 2348 2062 3026 3022 3748 3538 2578 1896 1300 1676 1986 2414 1224 0 Phenylacetaldehyde 1026 812 1098 1030 1308 790 644 890 1122 758 1868 1684 1244 1142 1052 1124 594 962 852 926 1196 1082 1074 736 1176 0 1006 860 854 970 756 620 6816 5786 802 774 794 656 838 554 1032 666 666 798 Phenylpropiolic acid 1060 886 530 554 0 0 0 0 570 296 0 0 3142 3000 450 422 3230 3236 8038 1176 7258 0 7196 2002 0 0 3094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6352 Pipecolic acid 1044 1514 904 1024 0 800 786 818 1176 1166 1032 988 1248 1264 910 934 1584 1382 950 1772 1480 1452 2374 1770 1212 1756 1328 1234 0 960 922 1284 812 788 998 1102 0 1088 1060 958 1186 4450 1920 2446 Pyridine 1898 2476 2022 2238 2874 2926 1196 1444 1466 2022 4422 3208 5340 6800 1660 2146 4058 5102 6972 5194 0 1808 4824 5776 5184 7884 2450 3270 6274 5436 2254 2434 5928 3838 6492 6854 2644 2122 3476 3318 3048 2030 1980 3004 Pyridoxine 1066 1092 714 978 280 426 172 0 1476 1480 686 500 5086 4736 712 0 3616 4500 4498 4270 216 0 3710 2946 0 0 0 292 288 0 0 0 0 0 0 142 0 0 412 0 256 0 0 232 Pyrrolidonecarboxylic acid 16712 18698 25124 29260 17198 16324 13660 14442 18802 19602 36752 34636 25020 30010 22054 36814 38162 44922 93074 10646 15460 902 29328 21926 51256 1304 0 7384 30022 32046 10008 9724 11696 11938 15378 12382 12054 12006 8364 7540 8764 10432 22502 24386 Pyruvaldehyde 1134 1062 896 1024 0 1080 964 1166 1528 1040 1044 1032 920 0 986 956 0 1468 1094 1150 1280 912 1100 1544 1030 1102 0 1044 1076 1024 1092 1150 1178 1088 1158 1168 1218 1158 1074 1114 1480 1146 1194 1164 Riboflavin 6898 7296 6092 6560 6996 6540 4174 3928 5038 4378 9506 6606 5634 5766 8102 5368 7640 8242 9078 8900 5950 4526 9428 7942 5796 5290 7296 5996 8342 7642 3250 2800 10738 8610 6906 5820 4236 4834 4876 4342 6678 6440 3478 3974 Ribothymidine 5652 6238 5190 4844 4074 3456 3274 4426 4524 4992 2840 2846 1364 1502 4342 5058 1958 2872 8080 8758 4526 0 5716 5368 6168 6764 8028 6440 12516 9734 5154 6400 1404 1078 5008 4550 4912 6220 5090 4626 7184 6738 8342 8288 Saccharopine 2756 3068 2490 2476 2706 2108 3048 2560 2916 2594 1512 1566 3030 0 2118 0 1944 0 0 0 2106 1960 0 2864 894 862 1114 1044 1116 974 982 862 2014 1742 774 896 1300 1648 1250 1476 1038 1134 1306 1494 Salbutamol 1042 1122 1468 850 1222 1638 702 830 636 530 302 0 232 0 970 942 738 960 2378 2468 566 526 3336 3660 0 0 3402 2848 2308 2928 1278 996 284 342 1658 1940 1778 1654 992 864 2952 2500 718 654 Scopolamine 2324 4104 3272 3122 2504 1784 1346 1630 2008 1908 2532 2142 1696 2232 2466 3384 1870 2848 2904 2370 6398 4050 2476 1986 1884 1866 1108 4370 4284 4096 3008 1990 1914 2122 2814 2480 3562 4454 2688 2294 2026 1096 1954 3276 Serotonin 19678 15624 27356 30140 25754 25210 25386 26204 28468 23426 31138 31956 6616 7172 30078 28956 6334 5210 5306 4956 38994 29562 5988 5076 22406 19612 17996 19714 33200 32760 23512 24428 25936 27986 16750 16572 27936 26066 23642 23248 28890 23320 36748 34642 Spermine 620 868 534 850 552 700 0 244 696 1002 3166 3188 1128 928 448 320 724 790 0 252 204 0 174 304 2180 1944 638 412 688 770 692 686 0 0 1430 1200 354 314 3344 3918 852 1176 0 332 Sphinganine 9272 8726 6916 6652 11274 10824 5112 4570 7068 6508 32302 29962 36152 34726 8616 9672 23816 17156 15288 12932 4066 4024 10332 9682 14020 14268 10032 9940 17518 13454 6304 5358 2464 3030 13322 12074 6832 5900 5322 5624 11952 8502 4620 4580 Sphingosine 17828 15770 21558 19464 21848 23212 12740 13518 15968 14604 71922 74200 63096 71276 22096 20832 50582 48750 30596 28582 12680 10950 20074 22574 58890 55066 34310 31064 48106 47008 18036 19800 4966 6624 43236 33152 20110 23606 17812 16718 25318 23564 15516 18328 Succinylacetone 6194 4620 8684 10362 8852 7476 8534 8676 9698 8316 9774 11054 1726 2056 11748 11124 1042 1360 896 854 13406 11522 1054 1538 6192 5494 5386 6190 8674 9108 7878 7626 8904 8972 6018 4918 9830 8834 8192 7732 9360 9176 12602 12820 Taurocholic acid 962 898 1232 1076 964 968 1220 1330 412 1026 2246 1868 1070 1176 1538 1508 1106 1014 1850 1730 1320 1332 0 0 9440 11122 19428 17718 8212 8482 3508 3218 11574 13226 2370 2116 3162 3250 16794 18474 3372 3780 3638 4524 Tetrahydrocortisone 710 756 650 592 1450 1062 540 400 796 686 904 910 1090 1732 1042 1194 1348 2616 1498 1468 1564 0 1476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymine 2912 3048 2872 2548 2390 1828 1910 2456 2250 2798 1434 1562 696 906 2840 3500 1160 1344 5438 4532 2284 2564 2554 3344 3254 3590 4370 3654 6392 5174 3810 4318 702 652 2558 2390 3266 3110 2918 2670 3696 4082 5654 5142 Thyroxine 1406 1724 2548 2444 1692 1826 1748 1940 1288 1498 1816 1732 1200 1140 1934 1808 462 558 1220 1318 1284 1370 1128 1250 2848 2342 4446 3698 2710 3076 2946 2904 2892 2872 2966 2760 3802 2814 2700 3508 4052 3588 2412 2362 Trans-Aconitic acid 1424 1256 1496 1720 1386 1636 1074 1228 1254 1314 1518 1726 1638 1832 1632 2404 2894 3534 3054 1656 2422 0 1802 2002 3726 0 1270 1236 2182 2072 1534 1024 3006 1680 0 1506 1580 1276 1812 1200 1016 870 1550 1840 Trans-Cinnamic acid 506 612 764 1136 1438 1260 776 1436 854 512 1820 1392 592 492 568 538 760 536 310 472 624 702 352 0 906 550 0 0 1020 548 808 1014 2210 2754 0 0 0 246 264 0 380 0 0 0 Traumatic acid 870 776 732 1100 1178 766 1344 740 1184 958 762 1026 608 756 572 854 1208 1302 452 760 644 836 1240 1032 1420 1272 1052 1166 1448 1050 954 728 1072 920 666 828 1050 1208 1014 760 786 714 1218 1646 Triamterene 1400 1252 0 0 0 0 0 0 598 562 0 482 3838 3882 0 536 2690 3252 6586 7522 0 0 2208 2868 0 0 0 0 352 0 0 218 0 0 258 0 0 0 0 0 0 0 0 0 Trimethylamine 28770 28488 25064 18800 37694 24470 17786 19770 19914 20058 26030 23386 33078 36740 16308 29236 60700 62474 51514 35462 18604 30160 68180 69520 57580 64424 45088 24240 34868 34964 21940 25508 28490 29244 25588 25298 17768 17430 21138 23152 33056 120350 46514 46612 Tryptophanol 840 1012 850 1456 2636 2278 1042 744 1172 1250 338 268 1080 848 660 856 1024 940 450 426 2108 2004 722 824 1498 2240 1616 1348 1310 1360 662 810 7008 6298 1398 1448 994 1320 1648 1142 898 1480 764 616 Tyramine 362 1008 2022 1534 486 0 402 486 1066 828 2010 1708 654 752 590 588 1254 1224 480 604 606 702 1000 852 960 1154 672 802 2624 1894 1566 1126 1066 1178 1100 1106 2072 1594 1824 1200 702 738 1002 970 Uracil 4714 5152 5672 4458 5830 4842 4538 4048 5100 5902 7384 7246 5394 5990 4002 1460 4696 3750 0 4688 0 0 0 6050 2364 0 0 3942 4738 3898 3826 4164 2342 3082 3158 3104 3384 3630 3980 3844 4338 4568 0 128 Urea 5760 6094 6044 6898 5622 4588 3128 4802 4020 5068 3264 2390 3816 3878 4604 5284 6126 6388 8898 5860 10938 6468 10390 8720 9764 10032 8318 6168 9128 7770 5864 7082 6320 7204 7584 6150 6128 5928 5532 5514 8028 10290 9034 8162 Uric acid 169320 167894 168450 182792 121310 130098 95488 96056 126910 128376 142698 148658 102196 115474 157766 187400 123662 127704 23390 69784 107500 51860 90712 88490 182530 107396 78920 135056 167278 170276 111712 120824 97798 99802 127784 118682 139414 142992 113908 103406 167088 161140 155196 161136 Uridine 2860 2818 2922 3344 2548 2846 3448 3964 3728 4432 3818 3586 4486 4682 3532 5932 6896 7844 5514 4502 6340 7690 5474 9598 4768 4892 7516 4014 3794 4286 2240 3436 2928 4348 4120 4284 3614 3602 0 3128 3934 3980 4830 5170 Urocanic acid 1526 1586 966 1274 1290 1074 714 1076 672 1024 6626 6480 3924 4194 0 1516 1664 1230 2890 2096 1052 870 2328 3034 4948 5628 1374 0 0 1122 0 952 1286 1274 2798 2168 0 0 0 0 0 1002 944 1084 Xanthosine 5858 5306 5606 6160 4458 4754 4254 4188 6120 5498 2620 2556 3764 3132 1648 1910 5150 5184 2454 3060 1976 1676 6702 6772 2724 2806 9432 7018 7906 7938 7162 6742 958 846 6088 4864 3068 3772 4108 3210 9112 8234 8316 8082 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Ions MS/MS MS/MS score Δm/z [ppm] mSigma 1-Methyladenosine 2.13 282.11974 281.11246 [M+H]+ TRUE 977.5 0.311 1.5 11a-Hydroxyprogesterone 0.3 331.22441 330.21713 [M+H]+ TRUE 0 -7.238 15.4 2,3-Diaminopropionic acid 12.29 105.06979 104.06251 [M+H]+ TRUE 0 37.434 24.4 2,4-Diaminobutyric acid 13.29 119.08541 118.07813 [M+H]+ TRUE 0 32.721 26.7 2,5-Furandicarboxylic acid 1.47 157.01083 156.00356 [M+H]+ TRUE 0 -14.751 ∞ 2-Hydroxyadenine 5 152.05662 151.04934 [M+H]+ TRUE 0 -0.461 ∞ 2-Hydroxyphenethylamine 2.12 138.09132 137.08404 [M+H]+ TRUE 0 -0.067 4 2-Methoxyestradiol 13.8 303.19331 302.18603 [M+H]+ TRUE 0 -7.333 19.2 2-Oxoarginine 8.13 174.09143 173.08415 [M+H]+ TRUE 0 23.225 10.5 3,4,5-Trimethoxycinnamic acid 8.42 239.08902 238.08174 [M+H]+ TRUE 0 -10.119 14.6 3-Hexenedioic acid 1.77 145.04954 144.04226 [M+H]+ TRUE 333.7 0.139 2.9 3-Indolepropionic acid 9.95 190.08636 189.07907 [M+H]+, [M-H2O+H]+, [M+Na]+ TRUE 389.8 0.483 12.4 3-Methylindole 5.94 132.0807 131.07342 [M+H]+ TRUE 752.6 -0.446 6.4 4-Aminohippuric acid 5.03 195.07407 194.0668 [M+H]+ TRUE 0 -12.014 ∞ 4-Hydroxyproline 4.91 132.06543 131.05816 [M+H]+ TRUE 938.5 -0.656 ∞ 5'-Methylthioadenosine 5.8 298.09679 297.08952 [M+H]+ TRUE 984 -0.154 7.1 5-Aminolevulinic acid 5.48 132.06538 131.0581 [M+H]+ TRUE 0 -1.072 ∞ 5-Hydroxy-L-tryptophan 5.36 221.09171 220.08444 [M+H]+ TRUE 204.8 -1.773 13.5 5-Methoxysalicylic acid 7.92 169.0429 168.03562 [M+H]+ TRUE 429.4 -39.173 8 5-Methoxytryptophol 5.24 192.10201 191.09474 [M+H]+ TRUE 0 0.331 8.6 5-Methylcytidine 0.97 280.09213 257.10299 [M+Na]+, [M+K]+ TRUE 0 6.243 13.2 6-Phosphogluconic acid 6.99 277.03679 276.02951 [M+H]+ TRUE 0 17.841 28.8 7-Dehydrocholesterol 15.59 385.3464 384.33911 [M+H]+, [M-H2O+H]+ TRUE 0 -0.153 14 7-Ketocholesterol 20.83 401.3414 400.33414 [M+H]+, [M+Na]+ TRUE 646.5 -0.033 22 7-Methylguanine 5.06 166.07234 165.06506 [M+H]+ TRUE 0 -0.375 11.9 Acetoin 10.31 89.05985 88.05257 [M+H]+ TRUE 0 1.271 20.2 Acetone 0.32 59.04931 58.04203 [M+H]+ TRUE 0 2.838 ∞ Acetylcysteine 13.53 164.03765 163.03037 [M+H]+ TRUE 0 0.187 10.8 Adenine 5.8 136.06172 135.05445 [M+H]+ TRUE 306.6 -0.35 8.4 Adenosine 4.57 268.10406 267.09678 [M+H]+ TRUE 977.8 0.069 10.4 Adenosine monophosphate 6.29 348.07035 347.06308 [M+H]+ TRUE 800.4 0.033 19.3 Aldosterone 11.11 361.20094 360.19366 [M+H]+ TRUE 433.5 0.081 23.3 All-trans-retinoic acid 14.74 301.21618 300.20906 [M+H]+, [M-H2O+H]+ TRUE 386.9 -0.04 18 Alpha-Aspartyl-lysine 12.48 262.13506 261.12778 [M+H]+ TRUE 0 -17.888 ∞ Anserine 1.05 241.1296 240.12232 [M+H]+ TRUE 545.6 0.355 16.9 Aspartame 6.39 295.12882 294.12238 [M+H]+, [M+Na]+ TRUE 741.7 -0.079 0.7 Benzocaine 6.39 166.08629 165.07902 [M+H]+ TRUE 0 0.45 3.4 Benzoic acid 2.99 123.04398 122.0367 [M+H]+ TRUE 0 -0.622 7.8 Betaine 1.56 118.08619 117.07891 [M+H]+ TRUE 852.6 -0.583 5.3 Canavanine 7.7 177.0999 176.09262 [M+H]+ TRUE 0 9.373 8.9 Cholesterol sulfate 11.91 467.31587 466.30859 [M+H]+ TRUE 0 -6.372 4.9 Cis-Aconitic acid 2.82 175.02241 174.01514 [M+H]+ TRUE 0 -7.438 ∞ Cortexolone 10.74 347.22174 346.21447 [M+H]+, [M-H2O+H]+, [M+Na]+ TRUE 668.7 0.065 1.1 Cortisol 10.01 363.21667 362.2094 [M+H]+ TRUE 346.8 0.311 9 Creatine 1.18 154.05874 131.06949 [M+Na]+, [M+K]+, [M+H]+ TRUE 0 0.441 9.2 Cytidine 1.68 244.09288 243.08561 [M+H]+ TRUE 989.8 -0.015 20.3 Cytosine 1.71 112.05043 111.04315 [M+H]+ TRUE 503.5 -0.775 9.6 D-Glucurono-6,3-lactone 1.82 177.03789 176.03062 [M+H]+ TRUE 0 -9.252 24.1 D-Limonene 9.55 137.13242 136.12514 [M+H]+ TRUE 0 -0.691 5.3 D-Lysine 12.31 147.1136 146.10632 [M+H]+ TRUE 0 4.012 14.4 Daidzein 7.3 255.06515 254.05787 [M+H]+ TRUE 264.9 -0.07 12.1 Deoxycytidine 2.1 228.09803 227.09075 [M+H]+ TRUE 224.6 0.198 10.9 Diaminopimelic acid 12.07 191.10663 190.09935 [M+H]+ TRUE 0 20.921 15.4 Dimethylmalonic acid 5.01 133.04948 132.0422 [M+H]+ TRUE 609 -0.634 6.2 DL-2-aminooctanoic acid 1.54 160.13328 159.126 [M+H]+ TRUE 831.5 0.433 1 Dodecanedioic acid 10.85 213.14636 230.15087 [M-H2O+H]+, [M+Na]+ TRUE 269.5 -10.09 19.9 DUMP 1.92 309.04937 308.04209 [M+H]+ TRUE 0 3.591 15.9 Elaidic acid 16.5 283.26332 282.25605 [M+H]+ TRUE 805.6 0.698 16.6 Epicatechin 9.09 291.08397 290.07669 [M+H]+ TRUE 0 -7.991 22.1 Ethanolamine 13.84 62.06016 61.05289 [M+H]+ TRUE 0 1.84 2.4 Genistein 8.07 271.06011 270.05283 [M+H]+ TRUE 114.6 0.028 ∞ Glutathione 1.51 308.09142 307.08414 [M+H]+ TRUE 0 0.886 16.8 Glycerophosphocholine 1.13 258.11018 257.1029 [M+H]+ TRUE 871.7 0.274 0.9 Glycine 4.99 76.03902 75.03175 [M+H]+ TRUE 0 -4.223 29.7 Guanosine 4.73 284.09896 283.09168 [M+H]+ TRUE 990.1 0.046 7.1 Hematoporphyrin IX 16.64 599.28617 598.27889 [M+H]+ TRUE 0 -0.092 20.1 Heptadecanoic acid 21.37 271.26326 270.25598 [M+H]+ TRUE 728.9 0.045 18.5 Hippuric acid 7.07 180.06558 179.05831 [M+H]+ TRUE 444.7 0.348 7 Homovanillic acid 5.69 183.06522 182.05794 [M+H]+ TRUE 0 -0.043 9.3 Hydroxyindoleacetic acid 5.09 192.06559 191.05831 [M+H]+ TRUE 320 0.219 9.1 Hydroxyisocaproic acid 21.57 133.08595 132.07867 [M+H]+ TRUE 588.8 0.191 ∞ Hypoxanthine 4.74 137.04571 136.03842 [M+H]+, [M-H2O+H]+, [M+Na]+ TRUE 890.4 -0.617 6.7 Indole 5.94 118.06494 117.05893 [M+H]+, [M+Na]+ TRUE 741.4 -1.669 2.5 Indole-3-carboxylic acid 1.48 162.05029 161.04302 [M+H]+ TRUE 0 -28.77 ∞ Indoleacrylic acid 5.94 188.07056 187.0633 [M+H]+, [M-H2O+H]+ TRUE 598.9 -0.251 11.8 Indolelactic acid 8.31 206.08119 205.07389 [M+H]+, [M+Na]+, [M-H2O+H]+ TRUE 360.5 0.007 7.8 Inosine 4.75 269.08798 268.0807 [M+H]+ TRUE 993.7 -0.406 3.6 Isocitric acid 2.23 215.0163 192.02712 [M+Na]+, [M+H]+ TRUE 0 0.371 1.4 Isovalerylcarnitine 6.3 246.17003 245.16275 [M+H]+ TRUE 936.5 0.166 5.5 Kynurenic acid 6.49 190.04998 189.04271 [M+H]+ TRUE 398.2 0.489 7 L-Acetylcarnitine 1.77 204.12308 203.1158 [M+H]+ TRUE 928.1 0.208 15.7 L-Alanine 1.13 90.05506 89.04779 [M+H]+ TRUE 0 1.195 ∞ L-Arginine 1.07 175.11906 174.11178 [M+H]+ TRUE 920.3 0.593 9.4 L-Aspartyl-L-phenylalanine 5.23 281.10841 280.10113 [M+H]+ TRUE 121.4 -17.032 ∞ L-Carnitine 1.11 162.11255 161.10527 [M+H]+ TRUE 771.2 0.382 1.3 L-Dopa 5.35 198.07388 197.0666 [M+H]+ TRUE 0 -11.128 ∞ L-Fucose 8.27 165.07595 164.06867 [M+H]+ TRUE 0 1.206 ∞ L-Glutamine 11.08 147.08046 146.07318 [M+H]+ TRUE 0 27.699 20.7 L-Kynurenine 5.09 209.09211 208.08483 [M+H]+ TRUE 510.9 0.178 8.4 L-Leucine 2.71 132.10188 131.0946 [M+H]+ TRUE 939.3 -0.247 3.1 L-Methionine 1.91 150.05834 149.05107 [M+H]+ TRUE 921.7 0.103 9.9 L-Norleucine 6.09 132.10186 131.09459 [M+H]+ TRUE 0 -0.203 5.6 L-Phenylalanine 5.13 166.08627 165.07883 [M+H]+, [M+K]+, [M+Na]+ TRUE 984.9 0.315 8.8 L-Proline 2.14 116.07056 115.06328 [M+H]+ TRUE 0 -0.555 4.5 L-Tryptophan 5.94 205.09715 204.08987 [M+H]+ TRUE 714.4 0.005 8.6 L-Tyrosine 2.12 182.08127 181.07399 [M+H]+ TRUE 977.7 0.642 21.5 L-Valine 5.04 118.08615 117.07887 [M+H]+ TRUE 515.1 -0.667 5.7 Levoglucosan 1.19 163.06016 162.05284 [M+H]+, [M-H2O+H]+ TRUE 0 0.331 7.8 Linoleic acid 15.26 281.24752 280.24033 [M+H]+, [M+Na]+, [M-H2O+H]+ TRUE 896.8 0.075 13.9 m-Coumaric acid 5.38 165.0545 164.04722 [M+H]+ TRUE 0 -0.726 ∞ m-Cresol 5.13 91.05421 108.0587 [M-H2O+H]+, [M+Na]+ TRUE 879.6 -0.206 6.3 Methylhippuric acid 7.51 216.06404 193.07435 [M+Na]+, [M+H]+ TRUE 0 4.377 7 Metoprolol 6.66 268.19075 267.18347 [M+H]+ TRUE 130.5 -0.142 20.8 Myristic acid 16.83 211.20579 228.2091 [M-H2O+H]+, [M+H]+ TRUE 435.4 0.678 14.4 N-Acetyl-L-phenylalanine 8.02 208.09696 207.08969 [M+H]+ TRUE 798.9 0.689 ∞ N-Methylhydantoin 1.84 115.05017 114.04289 [M+H]+ TRUE 0 -0.308 ∞ N1-Acetylspermine 15.26 245.22676 244.21949 [M+H]+ TRUE 0 -27.914 7.5 Naproxen 2.11 231.0978 230.09052 [M+H]+ TRUE 0 -16.512 24.3 Naringenin 8.08 273.07576 272.06848 [M+H]+ TRUE 0 -0.23 25.6 Niacinamide 2.14 123.05522 122.04795 [M+H]+ TRUE 901.5 -0.611 4.9 Normetanephrine 5.04 184.09693 183.08966 [M+H]+ TRUE 124.6 0.616 8.9 Nutriacholic acid 20.09 413.26639 390.27714 [M+Na]+, [M+K]+, [M+H]+ TRUE 0 0.119 2 o-Tyrosine 5.38 182.08098 181.07371 [M+H]+ TRUE 0 -1.033 7.6 Octadecanedioic acid 13.28 337.23502 314.24571 [M+Na]+, [M-H2O+H]+ TRUE 0 0.559 9.3 Oxypurinol 5.01 153.04068 152.0334 [M+H]+ TRUE 336 -0.108 6.5 p-Octopamine 2.73 154.08396 153.07668 [M+H]+ TRUE 0 -14.872 12.6 Pantothenic acid 5.51 220.118 219.11073 [M+H]+, [M-H2O+H]+ TRUE 454.7 0.216 2.9 Phenol 2.98 95.04912 94.04185 [M+H]+ TRUE 0 -0.23 5.2 Phenylacetaldehyde 12.29 121.06472 120.05744 [M+H]+ TRUE 852.6 -0.59 ∞ Phenylpropiolic acid 2.56 147.04848 146.0412 [M+H]+ TRUE 136.9 23.668 19.7 Pipecolic acid 1.71 130.08626 129.07898 [M+H]+ TRUE 0 0.017 ∞ Pyridine 2.14 80.04963 79.04235 [M+H]+ TRUE 958.2 2.126 4.1 Pyridoxine 5.64 170.08131 169.07403 [M+H]+ TRUE 130.4 0.178 5.9 Pyrrolidonecarboxylic acid 2.32 130.04982 129.04254 [M+H]+ TRUE 650.5 -0.492 0.8 Pyruvaldehyde 21.2 73.0285 72.02123 [M+H]+ TRUE 0 1.343 ∞ Riboflavin 6.83 377.14536 376.13808 [M+H]+ TRUE 848 -0.315 7.9 Ribothymidine 1.47 259.09258 258.0853 [M+H]+ TRUE 797.3 0.431 18.3 Saccharopine 11.83 277.14125 276.13398 [M+H]+ TRUE 103.9 6.768 11.8 Salbutamol 12.08 240.15703 239.14976 [M+H]+ TRUE 131.5 -9.343 15.2 Scopolamine 2.11 304.15035 303.14307 [M+H]+ TRUE 106.3 -13.106 ∞ Serotonin 4.78 177.10233 176.09505 [M+H]+ TRUE 866 0.408 1.9 Spermine 0.77 203.22317 202.2159 [M+H]+ TRUE 500.3 0.934 5.9 Sphinganine 11.84 302.30536 301.29813 [M+H]+, [M-H2O+H]+ TRUE 982.5 -0.142 14.4 Sphingosine 11.58 282.27919 299.2825 [M-H2O+H]+, [M+H]+ TRUE 944.1 0.066 2.7 Succinylacetone 4.78 159.06838 158.06111 [M+H]+ TRUE 0 20.099 ∞ Taurocholic acid 11.4 498.2884 515.29175 [M-H2O+H]+, [M+H]+, [M+Na]+ TRUE 937.3 -0.109 22.8 Tetrahydrocortisone 10.63 365.23201 364.22473 [M+H]+ TRUE 207.7 -0.662 ∞ Thymine 1.47 127.05016 126.04289 [M+H]+ TRUE 214.4 -0.304 3.5 Thyroxine 10.07 777.6939 776.68663 [M+H]+ TRUE 628.6 0.127 12.3 Trans-Aconitic acid 2.22 175.0237 174.01643 [M+H]+ TRUE 673.6 -0.065 ∞ Trans-Cinnamic acid 7.51 149.05972 148.05244 [M+H]+ TRUE 380.7 0.615 9.2 Traumatic acid 8.9 229.14143 228.13415 [M+H]+ TRUE 0 -8.657 12.8 Triamterene 4.97 254.11354 253.10627 [M+H]+ TRUE 172.2 -5.502 9.2 Trimethylamine 1.78 60.08091 59.07364 [M+H]+ TRUE 968.3 2.291 4.2 Tryptophanol 5.68 162.09148 161.0842 [M+H]+ TRUE 106.8 0.693 9.6 Tyramine 6.27 138.09128 137.084 [M+H]+ TRUE 0 -0.454 ∞ Uracil 3.27 113.03443 112.02716 [M+H]+ TRUE 948.6 -1.005 16.5 Urea 1.13 61.03979 60.03251 [M+H]+ TRUE 484.7 2.547 2.6 Uric acid 2.17 169.03555 168.02828 [M+H]+ TRUE 806.9 -0.126 2.8 Uridine 1.89 245.07693 244.06965 [M+H]+ TRUE 136.6 0.447 10.6 Urocanic acid 1.9 139.05021 138.04293 [M+H]+ TRUE 388.5 0.037 7 Xanthosine 5.01 285.08291 284.07563 [M+H]+ TRUE 912.5 -0.176 11.4 METABOLITES_END #END