#METABOLOMICS WORKBENCH Jayalakshmi_1234_20220714_031650 DATATRACK_ID:3338 STUDY_ID:ST002248 ANALYSIS_ID:AN003674 PROJECT_ID:PR001436 VERSION 1 CREATED_ON August 8, 2022, 11:02 pm #PROJECT PR:PROJECT_TITLE Quantitative multi-Omics analysis of paclitaxel-loaded PR:PROJECT_TITLE Poly(lactide-co-glycolide) nanoparticles for identification of potential PR:PROJECT_TITLE biomarkers for head and neck cancer PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Chemotherapeutic agents are limited by their narrow therapeutic index and high PR:PROJECT_SUMMARY risk for toxicity. The use of nanoparticles (NPs) as carriers for PR:PROJECT_SUMMARY chemotherapeutic agents has considerably increased the therapeutic effect of PR:PROJECT_SUMMARY those drugs by improving their bioavailability and altering their PR:PROJECT_SUMMARY bio-distribution profile. Untargeted metabolomics has emerged as potential PR:PROJECT_SUMMARY approach to understand better tumor progression and treatment outcome of PR:PROJECT_SUMMARY multiple cancer cell types. Herein, we have employed LCMS/MS based untargeted PR:PROJECT_SUMMARY metabolomics to pinpoint differences in metabolic profile of head and neck PR:PROJECT_SUMMARY squamous cell carcinomas FaDu, when treated with anticancer Paclitaxel (PTX) PR:PROJECT_SUMMARY delivered as free drugversus Paclitaxel-loaded poly(lactide-co-glycolide) PR:PROJECT_SUMMARY nanoparticle (PXT-PLGA-NPs). The experimental design include four groups treated PR:PROJECT_SUMMARY with DMSO (control), treated with drug free PXT, PXT-PLGA-NPs and PLGA-NPs PR:PROJECT_SUMMARY without PXT. Data was analyzed using MetaboScape (V4, Bruker Daltonics) platform PR:PROJECT_SUMMARY and matched to Bruker Human Metabolome Data Base (HMDB) spectral library 2.0. We PR:PROJECT_SUMMARY identified and total of 162 high confident assigned metabolites. Principle PR:PROJECT_SUMMARY component analysis of the metabolites revealed that PTX free drug clustered PR:PROJECT_SUMMARY together with PXT-PLGA-NPs, whereas control and PLGA-NPs without PXT clustered PR:PROJECT_SUMMARY away from drug treated cells but apart from each other (see figure below). PR:PROJECT_SUMMARY Further group pairwise comparisons indicated 37 metabolites significantly PR:PROJECT_SUMMARY (p<0.05) dysregulated between PTX free drug and PXT-PLGA-NPs. Of these, it is PR:PROJECT_SUMMARY worthy highlight metabolites that became more abundant with PXT-PLGA-NPs PR:PROJECT_SUMMARY treatment, such as 5-Thymidyclic acid 7. 8 fold change (FC) and PR:PROJECT_SUMMARY 3,4,5-Trimethoxycinnamic acid that have been associated previously associated PR:PROJECT_SUMMARY with effective anticancer drug treatment (Quinn et al. 2015; Anantharaju et al. PR:PROJECT_SUMMARY 2017). The results are in line with our pervious findings supporting a more PR:PROJECT_SUMMARY effective antidrug treatment using NP and we indicate a number of metabolites PR:PROJECT_SUMMARY that are potential markers for monitoring the efficacy antidrug treatment. PR:INSTITUTE University of Sharjah PR:DEPARTMENT Sharjah Institute for Medical Research PR:LABORATORY Drug Delivery PR:LAST_NAME Jagal PR:FIRST_NAME Jayalakshmi PR:ADDRESS SIMR, Medical Campus, University of Sharjah, 27272, Sharjah PR:EMAIL jjagal@sharjah.ac.ae PR:PHONE +971552863009 #STUDY ST:STUDY_TITLE Quantitative multi-Omics analysis of paclitaxel-loaded ST:STUDY_TITLE Poly(lactide-co-glycolide) nanoparticles for identification of potential ST:STUDY_TITLE biomarkers for head and neck cancer ST:STUDY_SUMMARY The narrow therapeutic index and significant potential for toxicity of ST:STUDY_SUMMARY chemotherapeutic drugs are two of the factors that restrict their use. Because ST:STUDY_SUMMARY of the usage of nanoparticles (NPs) as carriers for chemotherapeutic agents, the ST:STUDY_SUMMARY therapeutic efficacy of these treatments has been significantly boosted. This ST:STUDY_SUMMARY was accomplished by increasing the bioavailability of the pharmaceuticals and ST:STUDY_SUMMARY changing the bio-distribution profile of the drugs. Untargeted metabolomics has ST:STUDY_SUMMARY recently risen to the forefront as a potentially useful method for better ST:STUDY_SUMMARY comprehending the growth of tumours and the treatment outcomes of many kinds of ST:STUDY_SUMMARY cancer cells. In the current study, we used LCMS/MS-based untargeted ST:STUDY_SUMMARY metabolomics to identify differences in the metabolic profile of head and neck ST:STUDY_SUMMARY squamous cell carcinomas FaDu that were treated with the anticancer drug ST:STUDY_SUMMARY paclitaxel (PTX) delivered as free drug versus paclitaxel-loaded ST:STUDY_SUMMARY poly(lactide-co-glycolide) nanoparticles (PXT-PLGA-NPs). The experimental design ST:STUDY_SUMMARY consisted of four groups: those treated with DMSO (serving as a control), those ST:STUDY_SUMMARY treated with drug-free PXT, those treated with PXT-PLGA-NPs, and those treated ST:STUDY_SUMMARY with PLGA-NPs that lacked PTX. MetaboScape (V4, Bruker Daltonics) was used as ST:STUDY_SUMMARY the platform for the data analysis, and the results were compared to the Bruker ST:STUDY_SUMMARY Human Metabolome Data Base (HMDB) spectrum library 2.0. We found a total of 162 ST:STUDY_SUMMARY metabolites with a high level of confidence ascribed to them. The principal ST:STUDY_SUMMARY component analysis of the metabolites showed that PTX-free drugs grouped along ST:STUDY_SUMMARY with PXT-PLGA-NPs, but the control and PLGA-NPs without PXT clustered apart from ST:STUDY_SUMMARY drug-treated cells but together with each other. In further group pairwise ST:STUDY_SUMMARY comparisons, it was shown that 37 metabolites were substantially dysregulated (p ST:STUDY_SUMMARY 0.05) between the PTX-free medication and the PXT-PLGA-NPs. Out of these, it is ST:STUDY_SUMMARY important to call attention to the metabolites that became more abundant as a ST:STUDY_SUMMARY result of treatment with PXT-PLGA-NPs. These include 5-Thymidyclic acid with a ST:STUDY_SUMMARY 7.8-fold change (FC) and 3,4,5-Trimethoxycinnamic acid, both of which have been ST:STUDY_SUMMARY linked in the past to effective anticancer drug treatment (Quinn et al. 2015; ST:STUDY_SUMMARY Anantharaju et al. 2017). The findings suggest a more successful anti-drug ST:STUDY_SUMMARY therapy that makes use of NP, and also indicate a number of metabolites that ST:STUDY_SUMMARY have the potential to serve as indicators for determining how well an antidrug ST:STUDY_SUMMARY treatment is working. Our previous findings are consistent with these findings. ST:INSTITUTE University of Sharjah ST:DEPARTMENT Sharjah institute of medical research ST:LABORATORY Drug Delivery ST:LAST_NAME Jagal ST:FIRST_NAME Jayalakshmi ST:ADDRESS Sharjah ST:EMAIL jjagal@sharjh.ac.ae ST:PHONE 0552863009 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Free Drug 02_1_12_1_945 Treatment:Free PTX RAW_FILE_NAME=Free Drug 02_1_12_1_945.d SUBJECT_SAMPLE_FACTORS - Free Drug 02_2_12_1_946 Treatment:Free PTX RAW_FILE_NAME=Free Drug 02_2_12_1_946.d SUBJECT_SAMPLE_FACTORS - Free Drug 03_1_13_1_947 Treatment:Free PTX RAW_FILE_NAME=Free Drug 03_1_13_1_947.d SUBJECT_SAMPLE_FACTORS - Free Drug 03_2_13_1_948 Treatment:Free PTX RAW_FILE_NAME=Free Drug 03_2_13_1_948.d SUBJECT_SAMPLE_FACTORS - Free Drug 04_1_14_1_949 Treatment:Free PTX RAW_FILE_NAME=Free Drug 04_1_14_1_949.d SUBJECT_SAMPLE_FACTORS - Free Drug 04_2_14_1_950 Treatment:Free PTX RAW_FILE_NAME=Free Drug 04_2_14_1_950.d SUBJECT_SAMPLE_FACTORS - nP 01_1_19_1_959 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 01_1_19_1_959.d SUBJECT_SAMPLE_FACTORS - nP 01_2_19_1_960 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 01_2_19_1_960.d SUBJECT_SAMPLE_FACTORS - nP 02_1_20_1_961 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 02_1_20_1_961.d SUBJECT_SAMPLE_FACTORS - nP 02_2_20_1_962 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 02_2_20_1_962.d SUBJECT_SAMPLE_FACTORS - nP 03_1_21_1_963 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 03_1_21_1_963.d SUBJECT_SAMPLE_FACTORS - nP 03_2_21_1_964 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 03_2_21_1_964.d SUBJECT_SAMPLE_FACTORS - nP 04_1_22_1_965 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 04_1_22_1_965.d SUBJECT_SAMPLE_FACTORS - nP 04_2_22_1_966 Treatment:PTX-PLGA Nanoparticle RAW_FILE_NAME=nP 04_2_22_1_966.d SUBJECT_SAMPLE_FACTORS - Control 01_1_7_1_935 Treatment:Control RAW_FILE_NAME=Control 01_1_7_1_935.d SUBJECT_SAMPLE_FACTORS - Control 01_2_7_1_936 Treatment:Control RAW_FILE_NAME=Control 01_2_7_1_936.d SUBJECT_SAMPLE_FACTORS - Control 02_1_8_1_937 Treatment:Control RAW_FILE_NAME=Control 02_1_8_1_937.d SUBJECT_SAMPLE_FACTORS - Control 02_2_8_1_938 Treatment:Control RAW_FILE_NAME=Control 02_2_8_1_938.d SUBJECT_SAMPLE_FACTORS - Control 03_1_9_1_939 Treatment:Control RAW_FILE_NAME=Control 03_1_9_1_939.d SUBJECT_SAMPLE_FACTORS - Control 03_2_9_1_940 Treatment:Control RAW_FILE_NAME=Control 03_2_9_1_940.d SUBJECT_SAMPLE_FACTORS - Control 04_1_10_1_941 Treatment:Control RAW_FILE_NAME=Control 04_1_10_1_941.d SUBJECT_SAMPLE_FACTORS - Control 04_2_10_1_942 Treatment:Control RAW_FILE_NAME=Control 04_2_10_1_942.d SUBJECT_SAMPLE_FACTORS - DF nP 01_1_15_1_951 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 01_1_15_1_951.d SUBJECT_SAMPLE_FACTORS - DF nP 01_2_15_1_952 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 01_2_15_1_952.d SUBJECT_SAMPLE_FACTORS - DF nP 02_1_16_1_953 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 02_1_16_1_953.d SUBJECT_SAMPLE_FACTORS - DF nP 02_2_16_1_954 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 02_2_16_1_954.d SUBJECT_SAMPLE_FACTORS - DF nP 03_1_17_1_955 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 03_1_17_1_955.d SUBJECT_SAMPLE_FACTORS - DF nP 03_2_17_1_956 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 03_2_17_1_956.d SUBJECT_SAMPLE_FACTORS - DF nP 04_1_18_1_957 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 04_1_18_1_957.d SUBJECT_SAMPLE_FACTORS - DF nP 04_2_18_1_958 Treatment:Drug Free PLGA Nanoparticle RAW_FILE_NAME=DF nP 04_2_18_1_958.d SUBJECT_SAMPLE_FACTORS - Free Drug 01_1_11_1_943 Treatment:Free PTX RAW_FILE_NAME=Free Drug 01_1_11_1_943.d SUBJECT_SAMPLE_FACTORS - Free Drug 01_2_11_1_944 Treatment:Free PTX RAW_FILE_NAME=Free Drug 01_2_11_1_944.d #COLLECTION CO:COLLECTION_SUMMARY The process of extracting metabolites from FaDu cells was carried out in a CO:COLLECTION_SUMMARY manner that was similar to that which was utilized for the extraction of CO:COLLECTION_SUMMARY proteins. Following the addition of PTX (40 μM), PTX-PLGA NPs (40 μM), and CO:COLLECTION_SUMMARY drug-free PLGA NPs to the culture medium, the media was changed to PBS, and the CO:COLLECTION_SUMMARY cells were scraped off the plates using cell scrapers. After that, the detached CO:COLLECTION_SUMMARY cell pellets were collected by centrifuging them at a speed of 15000 rpm for ten CO:COLLECTION_SUMMARY minutes at a temperature of 4 degrees Celsius using a Universal 320R Benchtop CO:COLLECTION_SUMMARY Centrifuge (Hettich, Beverly, Massachusetts, United States). The collected cell CO:COLLECTION_SUMMARY pellets were first treated with 0.1 % FA in methanol, which was followed by CO:COLLECTION_SUMMARY sonication using a probe ultrasonicator Q500 (Terra Universal, Inc., Fullerton, CO:COLLECTION_SUMMARY California, USA) for 30 seconds at 30 %amplitude 16. This was done in order to CO:COLLECTION_SUMMARY release a wide variety of metabolites. After that, the samples were centrifuged CO:COLLECTION_SUMMARY at 15,000 rpm for 10 minutes at 4 degrees Celsius, and the upper phase was CO:COLLECTION_SUMMARY transferred into LC vials so that it could be dried further using a Genevac CO:COLLECTION_SUMMARY evaporator (SP Industries, Warminster, PA, USA). After the reaction was halted CO:COLLECTION_SUMMARY with formic acid (FA) at a concentration of one percent, it was dried using a CO:COLLECTION_SUMMARY Genevac evaporator. In preparation for subsequent LC-MS/MS examination, the CO:COLLECTION_SUMMARY dried samples were kept at a temperature of 80 degrees Celsius. The version 4.0 CO:COLLECTION_SUMMARY of MetaboScape was used for both the processing and the statistical analysis CO:COLLECTION_SUMMARY (Bruker Daltonics). Analyte bucketing and identification were accomplished by CO:COLLECTION_SUMMARY using the software that was made available to us called T-ReX 2D/3D workflow. CO:COLLECTION_SUMMARY The settings that were used were as follows: an intensity threshold of larger CO:COLLECTION_SUMMARY than 1000 counts and a peak duration of equal to 7 spectra or higher. CO:COLLECTION_SUMMARY Quantification of features was carried out by calculating peak area and for CO:COLLECTION_SUMMARY statistical analysis, only characteristics that were present in at least three CO:COLLECTION_SUMMARY out of twelve samples for each cell type were taken into account. On import, the CO:COLLECTION_SUMMARY spectra of the analyte were averaged, and additional consideration was given to CO:COLLECTION_SUMMARY just those features that eluted between 0.3 and 25 minutes and had mz values CO:COLLECTION_SUMMARY between 50 and 1000. Using a two-tailed independent Student’s t-test, a CO:COLLECTION_SUMMARY comparison was made between each drug treatment condition and DMSO-only treated CO:COLLECTION_SUMMARY controls. It was shown that there were significantly differently abundant CO:COLLECTION_SUMMARY metabolites between the two groups. As a result of this, volcano plots were CO:COLLECTION_SUMMARY developed in order to visualize and display the significance (p-value) of CO:COLLECTION_SUMMARY dysregulation of cellular metabolites, along with the fold changes associated CO:COLLECTION_SUMMARY with each condition. Metabo analyst, which can be found at CO:COLLECTION_SUMMARY https://www.metaboanalyst.ca, was used in order to carry out functional CO:COLLECTION_SUMMARY enrichment studies. Analyte metabolite identification was carried out by making CO:COLLECTION_SUMMARY use of both MS2 spectra and retention time (RT), although the MS/MS spectra were CO:COLLECTION_SUMMARY required as a bare minimum for a valid identification to be made. We conducted CO:COLLECTION_SUMMARY annotation using Bruker's version of the Human Metabolome Database (HMDB-4.0) CO:COLLECTION_SUMMARY for the set of compounds that satisfied this requirement, either by using MS/MS CO:COLLECTION_SUMMARY alone or by utilizing MS/MS plus RT. All of the chosen compounds were then CO:COLLECTION_SUMMARY compared to this library to find a match. These putatively matching features CO:COLLECTION_SUMMARY were filtered by considering for those each feature with the highest annotation CO:COLLECTION_SUMMARY quality score (AQ score) among other putative matches for the same metabolite, CO:COLLECTION_SUMMARY i.e., those features exhibiting the best fit across the greatest number of CO:COLLECTION_SUMMARY factors such as retention time, MS/MS, m/z values, analyte list, and spectral CO:COLLECTION_SUMMARY library matching were ranked first for the associated identifier. CO:SAMPLE_TYPE Head and neck Cancer cell line #TREATMENT TR:TREATMENT_SUMMARY The extraction of metabolites from FaDu cells was carried out following a TR:TREATMENT_SUMMARY similar procedure used in protein extraction. After treatment with PTX (40μM), TR:TREATMENT_SUMMARY PTX-PLGA NPs (40 μM), drug-free PLGA NPs and culture media, PBS replaced media TR:TREATMENT_SUMMARY and the cells were collected from the dishes using cell scrapers. The detached TR:TREATMENT_SUMMARY cell pellets were then collected by centrifugation at 15000 rpm for 10 min at TR:TREATMENT_SUMMARY 4oC using Universal 320R Benchtop Centrifuge (Hettich, Beverly, MA, USA) to TR:TREATMENT_SUMMARY remove excess PBS. To release a broad range of metabolites, the collected cell TR:TREATMENT_SUMMARY pellets were first treated with 0.1% FA in methanol followed by sonication using TR:TREATMENT_SUMMARY probe ultrasonicator Q500 (Terra Universal, Inc, Fullerton, CA, USA)for 30 sec TR:TREATMENT_SUMMARY at 30% amplitude 16. The samples were then centrifuged at 15,000 rpm for 10 TR:TREATMENT_SUMMARY minutes at 4oC, and the upper phase was transferred into LC vials for further TR:TREATMENT_SUMMARY drying using a Genevac evaporator (SP Industries, Warminster, PA, USA). The TR:TREATMENT_SUMMARY reaction was stopped with 1% formic acid (FA) followed by drying using a Genevac TR:TREATMENT_SUMMARY evaporator. Dried samples were stored at −80 °C for further LC-MS/MS TR:TREATMENT_SUMMARY analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After treatment with PTX (40μM), PTX-PLGA NPs (40 μM), drug-free PLGA NPs and SP:SAMPLEPREP_SUMMARY culture media , PBS replaced media and the cells were collected from the dishes SP:SAMPLEPREP_SUMMARY using cell scrapers. The detached cell pellets were then collected by SP:SAMPLEPREP_SUMMARY centrifugation at 15000 rpm for 10 min at 4oC using Universal 320R Benchtop SP:SAMPLEPREP_SUMMARY Centrifuge (Hettich, Beverly, MA, USA) to remove excess PBS. To release a broad SP:SAMPLEPREP_SUMMARY range of metabolites, the collected cell pellets were first treated with 0.1% FA SP:SAMPLEPREP_SUMMARY in methanol followed by sonication using probe ultrasonicator Q500 (Terra SP:SAMPLEPREP_SUMMARY Universal, Inc, Fullerton, CA, USA)for 30 sec at 30% amplitude 16. The samples SP:SAMPLEPREP_SUMMARY were then centrifuged at 15,000 rpm for 10 minutes at 4oC, and the upper phase SP:SAMPLEPREP_SUMMARY was transferred into LC vials for further drying using a Genevac evaporator (SP SP:SAMPLEPREP_SUMMARY Industries, Warminster, PA, USA). The reaction was stopped with 1% formic acid SP:SAMPLEPREP_SUMMARY (FA) followed by drying using a Genevac evaporator. Dried samples were stored at SP:SAMPLEPREP_SUMMARY −80 °C for further LC-MS/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 CH:FLOW_GRADIENT 1%B to 99%B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 CH:SOLVENT_A Water (0.1% Formic Acid) CH:SOLVENT_B ACN (0.1% Formic Acid) #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 Processing and statistical analysis were performed using MetaboScape® 4.0 MS:MS_COMMENTS (Bruker Daltonics). Analyte bucketing and identification were done using the MS:MS_COMMENTS software provided available T-ReX 2D/3D workflow with the following parameters: MS:MS_COMMENTS intensity threshold greater than 1000 counts and peak length equal to 7 spectra MS:MS_COMMENTS or greater. Feature quantitation was, performed using peak area and , for MS:MS_COMMENTS features present in at least 3 (of 12) samples (per cell type) were considered MS:MS_COMMENTS for statistical analysis. Analyte MS2 spectra were averaged on import and only MS:MS_COMMENTS features eluting between 0.3 and 25 min with mz between 50 and 1000 were MS:MS_COMMENTS considered further. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Control 01_1_7_1_935 Control 01_2_7_1_936 Control 02_1_8_1_937 Control 02_2_8_1_938 Control 03_1_9_1_939 Control 03_2_9_1_940 Control 04_1_10_1_941 Control 04_2_10_1_942 DF nP 01_1_15_1_951 DF nP 01_2_15_1_952 DF nP 02_1_16_1_953 DF nP 02_2_16_1_954 DF nP 03_1_17_1_955 DF nP 03_2_17_1_956 DF nP 04_1_18_1_957 DF nP 04_2_18_1_958 Free Drug 01_1_11_1_943 Free Drug 01_2_11_1_944 Free Drug 02_1_12_1_945 Free Drug 02_2_12_1_946 Free Drug 03_1_13_1_947 Free Drug 03_2_13_1_948 Free Drug 04_1_14_1_949 Free Drug 04_2_14_1_950 nP 01_1_19_1_959 nP 01_2_19_1_960 nP 02_1_20_1_961 nP 02_2_20_1_962 nP 03_1_21_1_963 nP 03_2_21_1_964 nP 04_1_22_1_965 nP 04_2_22_1_966 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Drug Free PLGA Nanoparticle Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:Free PTX Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle Treatment:PTX-PLGA Nanoparticle 1,3,5-Trimethoxybenzene 1080 892 1026 1018 1244 1218 1044 1266 988 1298 1110 1608 1188 1020 916 962 1174 766 1098 950 1868 1406 1338 1530 1654 1260 1004 1242 1118 1340 650 1100 1-Butanol 10420 73592 12928 16400 15776 28492 15204 14274 17202 11148 14458 13956 10066 12200 16204 15886 14588 16106 16876 16390 16244 18608 9180 11190 18088 22306 18512 18074 18106 129932 19458 14864 1-Methylhistidine 1698 1160 1374 1168 932 1212 862 834 1108 876 1064 1340 1120 1348 992 1146 1086 998 796 882 1026 806 708 1090 774 834 1224 620 1062 1076 1216 1070 1-Methylnicotinamide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6616 0 0 3338 0 0 3132 0 0 0 0 0 0 2278 0 11a-Hydroxyprogesterone 2732 2624 3334 2076 1996 1328 1154 730 784 1052 0 0 710 0 1012 692 1174 886 708 1032 828 866 578 556 1978 2442 968 714 596 0 586 488 17-Hydroxyprogesterone 1320 1410 1160 1878 1306 1106 1784 1232 1752 1288 1134 1238 1374 1654 0 1108 1200 1046 1076 1418 1058 1180 1002 1132 662 1068 1114 1228 1152 862 1408 894 17a-Ethynylestradiol 1114 1268 1384 1444 1426 1468 1550 848 1176 992 1468 1634 1044 1194 1090 1032 1750 1448 1262 1276 1528 1678 992 1266 1080 1174 1464 948 1754 1082 806 844 2,3-Diaminopropionic acid 622 428 740 688 1260 552 1244 872 640 696 638 660 546 276 424 170 396 512 620 428 444 370 1732 736 1268 1308 680 824 686 646 634 572 2,5-Furandicarboxylic acid 1218 984 828 1234 862 536 1034 586 912 794 748 714 718 590 974 1094 926 812 818 1056 1232 950 936 690 866 1110 1140 1100 1050 876 788 1202 2-Hydroxy-3-methylbutyric acid 5654 4958 4182 3800 2786 2810 4552 3752 4792 3750 4240 4660 2950 4468 5166 3486 4076 4092 4106 3612 3058 4070 2832 2664 3990 4258 4804 3784 3514 4228 3572 3758 2-Hydroxyadenine 2002 0 384 488 996 778 1018 344 826 944 990 1478 790 354 870 1064 1436 474 806 1084 552 734 1578 718 408 766 1464 530 280 728 682 1104 2-Hydroxybutyric acid 0 3884 5462 4868 3934 5020 6658 4738 5148 7524 5550 4198 3978 4460 6178 5232 5726 3136 3542 4816 3050 5306 3940 3382 6012 4786 6060 6552 5452 4662 4870 6290 2-Hydroxycaproic acid 164 0 168 0 256 264 196 0 270 378 0 302 512 370 0 0 0 0 0 130 242 1152 736 488 4002 3832 376 0 144 3854 0 300 2-Isopropylmalic acid 1058 1256 1058 986 1018 892 968 1118 1276 1016 1242 1402 1492 806 996 1100 1316 1346 1112 1072 1128 1066 1360 1064 994 1206 1368 1448 888 908 806 972 2-Phenylglycine 1482 1268 1352 392 2276 2260 1184 1680 0 302 1102 476 918 576 872 688 840 378 772 520 1398 1254 1262 1162 696 922 1142 1106 380 856 1204 1144 2-Pyrrolidinone 5876 7210 4410 6576 4280 3836 6868 4924 5842 4830 5238 6428 4098 4022 5330 5732 4244 5672 6802 5760 4250 4026 7264 6500 6354 7134 8224 6616 10590 9338 8874 5722 3,4,5-Trimethoxycinnamic acid 6982 7150 6514 8276 8022 8880 10808 11072 7294 12360 5548 7956 7856 7746 7576 7592 5310 5858 4832 4276 5140 4736 8136 9792 17808 20476 10676 12864 7148 7036 6490 9984 3,4-Dihydroxyphenylglycol 526 1058 414 582 2212 2690 3142 4708 1246 7122 2226 7268 10628 10588 3002 3482 246 292 1014 1172 0 0 4234 5030 738 1314 1082 1460 264 1310 764 4192 3-Methoxyphenylacetic acid 6246 7180 6898 6424 6848 8740 6212 5760 7642 6304 6550 7154 7352 5114 6106 6002 5284 7260 6154 6422 6694 6370 5052 7360 5128 7322 6314 6558 7260 5982 7164 7252 3-Methylindole 4754 4506 4258 4390 4134 4502 3026 3188 4032 3922 1718 2308 2046 2090 3706 3652 4030 4094 0 3182 2614 2764 2568 3332 7714 7716 5640 4556 2016 1858 1912 1924 3-Phenoxypropionic acid 552 820 452 326 640 640 428 736 538 928 644 508 778 918 446 858 936 874 1358 1424 972 808 1278 918 1104 1104 668 726 470 854 682 818 4-Aminohippuric acid 3114 2148 3402 3942 3956 3768 3324 3572 4312 3844 3324 3444 3816 3718 2972 2012 2440 2270 7726 9232 3416 3506 5906 6288 5980 6332 2458 2554 3666 3130 2836 4444 5-Dodecenoic acid 4376 4614 4664 6330 4576 4926 5678 5274 7270 4512 6274 4318 5088 5712 6186 5794 5818 7810 6864 6710 7200 7112 3958 4562 7710 7882 8058 8254 7022 7434 7450 6718 5-Methoxytryptophol 966 1048 728 766 1642 1314 670 790 1928 1332 976 956 866 668 690 312 638 896 1036 806 704 732 3048 3174 1488 1592 950 824 514 820 1754 1324 5-Phenylvaleric acid 1994 2152 1836 1740 2562 1474 2202 1990 2184 2682 2048 2358 2914 1854 0 2002 1634 1662 2354 1600 2272 1446 2412 2212 2094 2406 2286 3002 1826 2050 2636 2236 5-Thymidylic acid 256 338 296 282 516 400 286 278 178 382 220 234 284 378 278 306 318 308 312 402 168 302 224 188 2770 1830 3792 3308 1114 1648 2372 2174 6-Dimethylaminopurine 2676 2568 1838 1660 1844 1972 2444 1888 2708 2438 2818 3086 3034 2442 1588 1774 1508 2242 2724 2878 1736 2126 2916 3182 5548 5084 2796 2438 5020 4730 2690 2470 7-Ketocholesterol 0 894 1446 1408 3882 3438 1636 1634 548 2224 0 182 0 262 630 1488 560 1134 896 660 602 388 0 470 1274 782 1288 1278 298 518 8304 6770 7-Methylguanosine 814 544 658 668 330 938 866 846 682 0 670 1036 698 550 702 690 732 0 0 980 1252 1852 0 0 1030 878 752 908 788 840 1046 806 Acetaminophen 1080 1364 1018 1034 1230 1092 1514 1560 1186 1540 1208 1296 1566 1046 1254 906 870 1030 1120 1156 1090 1206 1462 1050 976 1398 1036 1040 1158 0 0 1282 Acetic acid 89764 95416 94742 95542 98384 97212 97210 89890 103948 98396 103290 104406 107384 108252 111590 99632 98456 98624 99290 102082 99960 104084 102800 103262 105130 111134 110492 111444 105984 117370 114076 122222 Acetylcysteine 2320 1746 1552 1388 1738 1736 1590 1518 664 558 952 810 846 896 920 1096 2050 1082 1724 1374 1782 2116 2076 1872 1378 1516 2022 1738 1316 1506 1620 1686 Adenine 25756 24290 27136 28026 29522 25348 38538 35194 22662 32772 30776 35492 30910 27348 33984 34778 19144 17062 21380 24640 13636 13202 17388 15158 27846 23336 24092 23658 16866 21232 23222 30112 Adenosine monophosphate 1184 984 1238 1410 2810 2546 2462 2056 1024 1464 1068 810 1514 1100 1232 1748 946 896 1626 1704 2136 2022 1474 1120 1148 1274 806 1308 504 0 566 1070 Alloxan 1448 1536 942 1194 914 956 1744 1626 980 776 690 1212 1092 792 896 1416 1404 1160 976 864 824 1110 1728 1500 1298 1690 1558 1444 866 828 1796 894 Alpha-Aspartyl-lysine 1774 1512 1738 1634 1808 1618 2016 1886 1966 1974 2134 1510 1484 1556 1576 1530 1590 1118 2202 1536 2284 1624 1710 1536 2978 3060 1886 0 1234 1484 1644 1484 Alpha-ketoisovaleric acid 1252 546 1004 1046 1134 1146 958 780 886 886 304 668 490 702 656 932 750 852 556 870 980 532 850 764 1774 1522 1232 1318 646 414 482 336 Alpha-N-phenylacetyl-L-glutamine 19444 20294 10160 12700 9218 11610 13044 16026 8494 7460 13386 16096 13226 12108 13546 16098 17262 17816 25538 24318 15436 20284 21118 25268 14314 13850 17920 19970 9556 11670 20350 20156 Anserine 1052 528 854 836 1082 824 986 822 1406 0 1430 1696 1936 1136 1344 1218 870 1224 0 0 1436 1420 1456 1376 1908 2264 1186 810 1338 1258 960 1166 Aspartame 938 1108 642 696 1134 1572 842 884 504 0 658 272 714 864 568 592 4276 2052 2374 1284 1616 1558 1348 1738 278 982 740 614 544 618 776 922 Asymmetric dimethylarginine 1976 0 2686 2648 0 0 1282 0 1688 0 604 662 600 708 0 1428 0 0 996 652 830 908 1156 0 5716 3722 1240 0 786 872 836 624 Azythromycin 28624 116974 4052 1592 186692 227638 116764 137232 97816 311386 153662 272216 361568 367444 194554 215270 2336 972 0 0 0 476 379092 345482 2874 1784 45442 92898 2684 4678 23530 211818 Benzaldehyde 2638 2492 1844 1740 2904 3718 3146 2106 1522 1048 1044 1046 1404 1586 1376 1302 1986 1562 1536 1534 2930 2520 2870 3086 1820 1886 2210 2026 1336 1054 2828 2476 Benzoic acid 4538 5060 3096 3282 6864 6482 3968 4852 1378 1462 2266 2390 1918 2438 2998 2884 4112 3184 4858 4830 5348 5586 5788 6022 4056 3426 4154 4738 2644 2476 4298 5254 Biotin 936 1360 1068 790 214 1012 866 732 946 774 590 1022 1010 596 956 1096 842 742 402 694 776 1184 908 890 732 0 800 1138 1098 402 1264 524 Caffeine 3936 4526 3588 4992 4916 4168 4228 5364 5350 5074 4988 5560 5180 0 5848 4900 5298 4502 4696 5214 5146 4660 5030 4800 4618 5730 5728 4902 4536 5822 4882 4920 Cinnamic acid 14926 14384 9888 8840 19350 17366 13792 14528 4362 4240 0 5452 7512 6510 7110 7784 12432 9024 10640 9508 14680 13932 14534 14798 10982 12224 11728 12736 7974 6622 14470 15912 Cis-Aconitic acid 454 808 840 678 886 1028 638 572 868 786 1156 1090 994 728 1034 780 782 924 672 946 642 1008 866 1078 798 1088 1010 984 856 0 1100 902 Citramalic acid 1468 1020 1472 1552 1422 1168 1268 1334 1256 1328 1350 1164 1278 1492 1024 1008 1686 1294 1320 1162 1416 1238 1352 938 1188 1018 1422 1142 1206 1388 1480 1424 Cortisol 878 1082 1038 0 1124 984 2236 1266 1252 958 1014 1322 1224 1364 1016 0 1308 1088 1094 1426 1112 1408 1186 1062 1300 1102 1048 822 1112 942 970 838 Creatine 1652 1722 1342 1252 1638 1348 1642 1670 830 726 1104 1270 1026 992 1182 1166 600 794 2206 1844 1786 1796 1956 1722 4342 2754 2070 1518 1180 4048 1828 2058 Cyclic AMP 1062 886 1208 1178 368 986 710 724 896 692 946 0 1304 1382 1484 1362 346 782 662 980 588 732 386 664 1312 874 904 870 510 458 1484 1642 D-Glucurono-6,3-lactone 628 842 880 1096 1042 1270 958 1090 1336 0 1134 0 1106 992 1178 0 1220 0 0 1184 1240 1294 1260 1370 1132 0 1362 1194 1320 1166 0 1220 Dehydroascorbic acid 814 908 1176 844 1218 1176 728 1072 1356 930 1630 1122 1428 1332 1398 686 1342 976 828 748 1128 1254 988 1324 1262 1296 986 1200 1226 1144 966 972 Deoxyadenosine 0 706 912 1282 1128 738 1338 1054 772 1222 1542 1028 0 1230 1362 1386 0 844 798 770 660 588 732 0 1576 1722 1028 1384 774 1092 1346 1478 Deoxycholic acid glycine conjugate 8988 11406 10890 10754 11822 9894 9886 10340 7254 9824 10564 11362 9958 10468 10158 9780 10776 9476 10068 9396 9510 9104 8150 7216 9762 11890 10688 11386 10506 10400 10720 7770 Deoxycorticosterone 2390 1638 2474 2514 1334 0 1004 944 1202 1678 586 0 720 760 862 758 802 1154 804 586 0 842 658 818 1554 1846 892 734 0 500 598 772 Deoxyguanosine 91546 84808 83580 91940 88246 85426 89608 79326 64810 60520 73520 72180 78196 80086 81556 70958 65832 63484 71672 59866 76412 69136 73582 75544 63862 51616 56994 61622 35674 45468 59784 61920 Dextromethorphan 9446 9340 21610 20432 6914 6910 11088 11002 11324 11772 3116 3584 0 3452 9864 10212 14452 13084 8612 9228 5606 5094 5330 4516 23604 18012 10278 11364 5226 4922 3774 3280 Diaminopimelic acid 1136 1244 1738 1680 1338 1434 1384 1462 1654 1352 1244 1348 1466 1246 1214 1276 1500 1540 1498 1758 1234 1386 1506 1390 1416 1420 1404 1258 1354 1328 1468 1280 Diphenhydramine 674 1054 1362 1732 0 698 876 1100 1158 1036 184 396 428 536 958 1348 1380 1366 836 1030 618 0 450 572 1670 0 1168 1314 956 672 382 366 DL-a-glycerophosphate 2110 2434 1974 1916 2188 2010 1758 2152 1708 2044 1728 1810 2256 2310 2076 1980 1786 1892 1824 2078 2418 1876 2296 1886 2318 1962 2180 2196 2006 2034 2282 2290 Doxylamine 1830 2250 2264 2452 2420 2364 1998 1906 1942 2204 1910 3102 2460 2382 2866 1962 1814 2538 0 1812 2088 2128 1750 2074 2064 2730 1336 2058 1682 2230 2108 2414 Elaidic acid 42350 48410 55378 54440 53128 63884 51330 58656 48370 50258 51428 55078 49840 49454 66546 73276 49894 45978 48914 47852 47776 49524 48962 40028 72280 69096 72964 72266 73082 75034 74892 77486 Erythrose 2962 2994 3432 3298 3142 2780 2996 3096 3288 3628 3368 3996 3102 3078 3728 3720 3268 3738 3224 3322 2692 3154 3186 3626 3220 3020 2914 3682 3736 2854 3418 3728 Estrone 1196 1046 1242 1026 1172 1352 1242 1420 1366 1254 1316 1262 1298 1552 1540 1226 1548 1444 1252 1590 984 1240 950 1192 998 1378 1354 1298 1228 1340 1404 1022 Gluconolactone 10604 9826 10190 9778 9332 9244 9590 8660 5924 5872 9036 9226 8810 8604 8314 7256 8928 9112 9886 11074 7764 6878 7696 8136 6608 6122 8696 6712 6412 6832 5534 7110 Glucosamine 2362 2384 0 2442 3458 2614 2308 3552 2912 3576 0 2540 1894 2522 2302 2544 2504 2206 2710 2182 3206 0 2998 2582 3138 3068 2402 0 1892 2030 2294 2874 Glutathione 58774 61568 56744 61480 44326 49996 47598 38522 35606 34672 54052 52230 51158 41080 44240 43814 50024 38432 53194 60504 45422 43286 35718 50298 37462 36850 38858 40154 37210 37164 34300 39074 Glycerophosphocholine 1134 912 1152 1002 1298 1220 1224 1384 812 1060 1126 1474 1486 1672 1114 1120 1332 1114 1484 1564 580 824 1438 1442 1090 1394 938 928 390 2182 722 1486 Glycine 3470 3366 1368 1552 4282 4850 2414 2970 552 702 938 1176 1206 972 768 1096 1590 1918 2438 1946 3840 4028 3778 3334 2008 1978 3386 2488 1128 938 2834 3216 Glycyl-L-leucine 0 1720 1718 2418 2190 2438 2346 2208 0 2170 2420 2792 2420 2476 2446 2510 2184 2648 1962 2064 2032 2878 0 2120 1918 1902 2822 2472 2318 2024 2014 1680 Guanine 9970 11458 11954 11764 4798 9404 9912 11506 9530 11524 11224 8914 7344 10822 10162 7942 13808 11562 13602 10484 11834 13952 11538 10810 10700 7362 9646 6938 10208 12210 8478 12642 Guanosine 2594 2794 2712 3234 3010 2602 3246 2592 1992 2448 1926 2706 2818 2584 2644 2704 1952 1838 2598 1840 2630 1734 2574 2320 2692 2982 1844 1976 964 1786 1800 1874 Heptadecanoic acid 1398 926 0 0 1302 0 868 0 1392 1194 1244 1276 1170 0 1076 1064 1206 0 1084 1196 0 1254 0 0 0 1160 1200 866 0 1024 1034 1058 Homoveratric acid 1582 1440 1608 2120 1890 1796 1764 2172 2210 2062 2122 1834 2048 2650 2166 1770 1648 2612 2316 1614 1820 1516 1774 1528 1664 1802 1792 1484 1494 1766 1950 1680 Hypoxanthine 4256 4480 3012 3890 4192 4454 3636 3684 1574 2548 2328 3496 4250 4022 2414 2402 2830 2104 2622 3358 3084 4924 2982 4772 8962 8164 1654 1626 898 8474 1332 1600 Ibuprofen 2108 1772 1938 1822 1990 1996 2578 1944 2948 2368 2040 3078 3504 2308 2400 2106 2190 1782 582 454 2692 2932 2806 3366 4284 3532 2246 1680 2702 2640 1924 2122 Indole 7708 7936 4546 5394 8934 9428 7576 7138 2500 2014 2866 2746 3356 2960 3220 3620 7394 5278 4646 4100 7164 6462 6854 7548 5294 5776 6566 5436 2932 3332 6434 6534 Indole-3-carbinol 726 758 612 256 1454 1190 890 1038 154 0 492 400 728 332 664 538 694 816 520 666 886 1006 728 902 734 788 222 0 608 0 816 1070 Indole-3-carboxylic acid 6528 5806 5010 4492 8558 8840 5246 6196 2400 2100 3014 2276 2338 2552 2878 3146 5402 4240 5350 4642 5038 6688 5280 6324 5650 5162 5570 4992 3054 3284 7480 6198 Indoleacetic acid 19538 17402 8560 8480 12846 12842 17284 14100 846 620 1374 1426 2746 2194 2440 2090 4788 4760 8932 9394 15110 14036 12074 11304 6592 6286 3262 2854 1282 1086 5028 4610 Indoleacrylic acid 179396 183130 125062 116494 240746 216344 172884 177356 59672 53848 71116 73840 86092 81564 91228 95828 190422 126572 120236 123176 175402 190266 188234 189078 140718 143160 151160 156332 79966 83988 186560 162770 Inosine 866 1204 792 630 964 722 672 726 922 746 886 778 772 898 826 270 538 778 534 964 522 876 2072 2316 1170 1210 982 900 806 526 1116 906 Isobutyric acid 14194 15918 13122 16106 16668 16890 15540 14756 11236 12132 14334 13174 14184 13262 15298 12520 14678 14058 14092 15940 16614 15090 18806 16004 15584 16114 16728 16456 14332 13688 15082 17504 Isoguanine 3340 2314 2886 2786 2272 2572 3074 2890 2884 2896 2778 3794 2772 3018 2376 2740 2514 2100 2466 2584 3236 2834 3496 3524 3408 2906 2756 3304 3390 2234 3272 2922 Isovalerylcarnitine 2210 2454 2448 2342 2480 2702 2446 2490 1372 1542 1652 1630 1728 1718 2116 1904 2050 2160 1564 1900 2628 2592 2706 2484 1722 2154 1846 1674 1678 1860 1960 2292 L(-)-Nicotine pestanal 4888 4042 5796 4740 4384 4382 5722 5168 5508 5590 5602 5140 5346 6252 5140 5112 5468 5138 5706 5180 4946 4594 4202 5576 6376 4230 5144 4350 5630 5280 4744 5604 L-Acetylcarnitine 8946 8572 8466 7818 10476 8530 6154 7708 4692 5434 4956 5776 6616 4908 5558 5486 4312 5270 7442 5964 4746 4368 6158 9146 5730 6304 5722 5730 3498 4078 5664 6210 L-Arginine 3576 3230 1648 2114 2888 3108 2578 2534 916 738 1624 1288 1058 1192 2004 1292 6070 3266 1982 1988 3296 3576 2900 2872 2980 2330 3332 3810 3348 2582 3986 4006 L-Dopa 2026 2228 1632 1114 2130 2394 1678 2704 2506 2926 2570 3276 3658 2730 1618 2628 2140 2500 218 234 2186 2476 3346 4030 2422 2502 970 894 2048 1996 1926 1284 L-Glutamic acid 0 0 0 0 0 4356 0 2956 378 428 850 0 792 820 1370 1362 1558 998 0 0 0 0 0 0 0 0 0 0 3056 0 0 0 L-Glutamine 1986 1290 1384 1484 1870 1566 1650 1566 1840 1858 1698 2008 2066 1988 1414 1422 1348 1594 392 236 2094 1724 1936 2040 2772 2616 1382 1724 2000 1922 1624 1698 L-Malic acid 750 856 1186 706 466 604 776 684 908 868 876 1104 892 1376 854 964 0 924 1238 1202 638 916 1150 866 1004 780 864 744 704 950 1058 1394 L-Methionine 1522 1356 2024 1070 2226 2014 1820 1552 598 694 1044 0 1254 1130 1372 858 1330 1040 1290 1184 1704 1908 1852 1544 1288 1120 1576 1602 1000 1174 1752 2064 L-Norleucine 14182 13990 8950 10812 19148 19644 14230 13558 5012 4844 6656 5570 7506 6558 7770 8184 16150 11826 8536 12258 17930 18414 16780 19010 11922 11304 13752 14642 7216 8496 14438 17690 L-Phenylalanine 147608 142812 98240 93146 196506 174790 151760 154706 47804 54108 70410 65436 82444 76444 80130 82268 112728 91204 100246 100656 165920 159786 155760 163404 114628 123134 131592 145986 75988 72398 152808 150068 L-Proline 816 710 798 716 544 726 856 0 484 570 570 800 1016 670 430 528 13878 9098 964 884 904 1412 918 860 836 876 668 632 672 854 774 850 L-Tryptophan 38660 39228 26960 28604 51558 46398 35646 40308 14388 11804 17954 17128 20346 20254 21506 20534 43274 31096 29130 28896 42110 44088 41070 42150 33148 34920 34730 35674 21594 19784 43396 34430 L-Tyrosine 21194 22164 14492 14498 28478 28044 20842 20978 7732 7632 9572 9840 11144 10322 11722 12448 21616 14572 22216 19940 25034 26256 25544 27256 17476 18058 20106 18632 11844 12958 19366 24252 L-Valine 2202 2190 1758 1484 2486 2456 1914 2164 1074 1144 1068 928 1538 1372 1036 1278 3834 2550 2046 2096 3794 4048 3952 3658 1866 1928 3000 1992 1588 1610 2384 2720 Linoleic acid 11650 9564 10706 11058 12288 12490 10320 10562 11456 8616 11154 10588 8804 9722 11406 10186 13966 11936 12228 11026 11606 10384 7914 8258 12596 10652 11030 8946 10272 8550 9854 10234 m-Coumaric acid 22784 22972 16262 15710 32454 30268 22894 23208 8040 7564 10802 9620 12278 10586 12714 12166 20372 15486 24504 20004 25500 28996 27596 29986 17620 18080 20316 20220 11410 12354 20626 26738 Medroxyprogesterone 1448 1480 1464 1504 1036 1602 1680 1446 2388 1418 1814 1960 1164 1210 1628 1510 1616 1712 1674 1792 1310 1316 962 994 1490 1292 1302 1158 1520 1448 1008 1342 Melatonin 2320 1256 1480 1502 1892 1448 2128 1316 1528 2058 2218 2018 1290 1456 1894 1658 1466 1820 1474 1452 1640 1406 2574 1804 1230 1578 1874 1234 1766 1906 2238 1540 Methylhippuric acid 1460 1196 520 664 1506 2366 1094 1100 396 0 538 420 584 760 464 318 766 720 1422 880 1958 1662 1890 1390 1122 1072 842 1216 582 422 1198 1908 Metoprolol 1062 1690 1312 1324 1242 1034 1276 1552 1192 1226 1442 1368 1436 1314 1244 1120 1196 1160 1322 1448 1112 1146 1368 1362 1066 1092 1058 1280 1308 1372 1190 1206 N,N-Dimethylformamide 632 1002 626 818 852 980 904 594 350 0 248 326 286 422 370 674 542 414 574 514 1018 782 1286 1026 1112 930 1120 1412 638 670 1040 968 N-Acetylputrescine 4586 3286 2828 3276 3258 2622 3092 2742 2558 3172 3788 3812 2460 2866 2720 5022 2742 3102 4978 3498 2892 2530 3752 3746 3446 3754 5028 4740 6644 6086 5160 4358 N1-Acetylspermine 904 0 982 1224 974 1082 906 812 794 914 1040 1138 980 854 818 902 1136 1028 1282 1214 752 936 184 1136 684 792 922 0 1180 758 970 946 NADH 1252 1124 826 1058 1402 1170 1176 1270 1430 1442 1168 1648 1166 812 1478 1590 0 1302 0 1114 1636 1508 1358 1278 1588 2054 1452 1318 1746 1740 1270 1318 Niacinamide 7446 7602 5870 4042 9070 9210 7700 7950 3518 4288 4874 3804 5066 5120 5154 5100 4662 4450 4756 4092 8178 7836 7528 8398 6788 6254 6772 6524 4108 4976 4704 6532 Norepinephrine 20222 19128 11158 10950 21842 20948 16392 14026 4846 4600 6462 6062 7040 6384 7244 7566 7152 6668 8836 10884 14394 16140 17178 16750 20006 19372 20986 19788 13280 12942 26352 25692 Normetanephrine 1614 1700 1030 1360 2218 2616 1516 1542 632 766 1156 944 1056 1060 924 1462 900 920 812 1424 2034 1986 1318 1594 1340 876 1384 1226 692 346 1938 1884 Nutriacholic acid 65426 39226 46024 44928 78284 96586 62452 87810 24814 30276 9206 8614 7084 5550 56310 33488 29574 42128 43642 35088 33938 26968 29788 28458 60878 48930 58346 55016 35758 32786 167162 136314 o-Tyrosine 1088 1076 996 1020 1168 1034 868 1268 1044 1276 994 936 940 1046 968 954 1528 1080 1196 888 1068 1020 1308 1090 958 858 928 1034 966 1072 1140 822 Octadecanedioic acid 2932 2818 2970 2330 2090 1068 2708 2480 1444 2114 1876 1938 1556 1144 2458 0 2780 2054 2340 1722 2098 2518 1520 1772 2024 2062 2456 2212 0 1918 1668 1688 Oxypurinol 3696 3610 3272 3220 3690 4190 4490 4072 2828 2594 2996 2740 2994 3688 3278 2872 9284 5368 4504 5116 3316 3426 3728 4010 2166 2538 2306 2508 1942 1344 1864 2568 Pantothenic acid 29560 26832 16986 17328 36190 38028 29114 27708 7638 9076 9310 11312 12854 13138 14534 14414 14398 13152 19268 20924 29234 27692 29120 32066 20090 17622 22848 19236 10924 9510 23242 23244 PC(16:0/16:0) 0 0 0 0 0 0 39904 46452 11792 8002 7864 5672 0 3270 3246 2724 30210 13544 6624 5834 6572 5678 0 10530 2356 2108 1560 0 2818 3582 3966 0 PC(18:1(9Z)/18:1(9Z)) 166 0 272 254 0 166 180 0 3384 3032 2620 2234 1808 1076 0 920 0 1360 0 860 1222 1864 1984 2564 684 580 492 660 980 0 0 832 Perillic acid 278 1038 2166 2984 2088 1808 1102 1852 1006 2030 1160 650 1076 1060 1246 1718 2282 1830 466 1686 4642 1976 2012 1864 1216 842 1392 1124 1314 2014 2386 3616 Phenylacetaldehyde 1760 1754 1680 1862 1950 2576 1876 2436 1414 1510 1090 1270 1492 2080 1284 1864 1478 1994 1438 1930 1368 1198 1492 1518 1950 2326 3030 1724 1342 2330 1304 1506 Phenylacetic acid 2046 1874 2210 1466 1838 1908 1630 1606 1412 944 1446 1978 1710 1488 1354 1612 916 1378 1272 976 1364 1652 1090 1600 1046 1180 1376 1402 566 852 1214 1186 Phenylpropanolamine 390 720 618 624 800 864 228 554 628 906 434 524 990 768 674 856 632 1010 468 578 624 634 1898 1838 1092 860 374 674 682 600 708 626 Phosphoric acid 7378 7224 8766 8918 7514 7406 7814 7804 7262 7656 7374 7962 6752 7604 7718 8578 7628 7630 8328 8216 6624 6838 6490 8274 8636 7546 7500 6856 10050 7794 8372 8052 Propanal 48468 48822 49188 51876 48604 49408 54676 59778 55302 56402 53028 59608 61062 59944 56878 59672 52212 48540 50452 54070 59472 55066 66376 63330 82378 92752 75750 82898 55168 58274 81744 77746 Protocatechuic acid 0 1368 712 0 718 732 2030 0 734 610 384 522 744 662 1366 0 1304 802 920 872 702 608 1580 0 5000 4996 0 0 958 698 3790 1674 Pyridine 14344 14878 15138 17272 17232 18622 14622 14626 11606 14038 15880 13136 12098 14072 16564 17050 19574 19068 15270 16078 13998 16364 15290 14280 20170 18502 17540 18248 18812 17100 22894 17810 Pyridoxal 786 832 722 0 978 898 1118 918 900 776 630 704 1198 1060 646 826 1002 816 2936 2920 792 718 1500 1326 1506 1154 956 754 930 1052 724 822 Pyridoxal 5'-phosphate 0 808 670 852 716 0 824 700 1138 1022 894 692 926 792 896 962 866 902 774 1060 832 0 850 832 642 1024 1076 0 1288 1214 1032 0 Pyrimidine 868 1200 250 864 572 1196 792 1194 682 292 632 764 832 562 530 574 1176 958 508 1098 1190 1472 1074 1284 802 502 678 884 526 142 940 910 Pyroglutamic acid 21642 20210 11002 13284 22272 22150 15492 15908 5020 4646 6514 7078 7132 6980 8578 8052 27230 17814 15062 13900 19420 21014 21362 22120 17912 16544 21278 20212 11154 12424 23802 25720 Quercetin 1332 748 720 510 1386 1228 648 1026 0 0 96 198 194 116 252 0 552 468 344 676 606 396 558 1090 370 560 806 418 290 282 884 904 Rhamnose 1046 1310 1134 728 1078 954 1284 1060 3060 3004 1366 1540 3296 3726 1034 926 1726 1818 1060 1350 1412 1386 1388 970 938 922 1554 1530 1114 1576 2940 2324 Rutin 1802 1608 1428 666 1564 1354 956 952 782 838 568 778 930 744 1276 1508 870 1594 930 1656 1034 1274 990 808 2148 1870 1270 1496 1056 1430 1568 1246 Sorbitol 1542 1510 2266 1730 1910 2052 2068 1632 1878 1478 2126 1936 1924 1950 1988 1926 2008 2056 1882 2402 2228 1616 2088 2176 1756 1484 1632 2112 1660 2514 2290 1446 Spermine 920 1688 4314 3816 12662 11962 7126 5918 4668 5466 1580 1906 3522 4666 2912 3400 1170 804 4136 4442 2440 2832 1124 1752 1080 0 1388 1090 1590 1096 870 844 Sphinganine 4192 6280 7178 5470 6798 6878 6378 6134 7482 7346 7650 8862 7516 7618 7702 8154 6516 6504 7258 8690 9100 6972 8464 7674 7548 8344 6742 6390 8246 10292 8876 8096 Sphingosine 5118 5066 5530 6100 9178 8694 6476 6332 5970 6314 6514 5800 6452 5756 6782 7988 6390 6016 5612 5514 6748 4812 5272 5280 8294 8404 7072 8990 7044 6738 9754 8256 Succinic acid 2554 2006 1814 1718 2536 2258 1980 2826 2036 2108 1930 2790 2962 2058 3168 2894 1232 1572 2042 2012 1372 1400 1090 1328 2054 1926 1540 1614 1108 1608 1848 1900 Succinylacetone 19114 20714 14248 14602 13734 14052 13304 10062 8812 9448 7514 8766 7672 7858 16930 18770 8468 13134 13204 12930 13400 12484 13230 11148 18658 15670 18080 18684 20188 15072 16600 15606 Syringic acid 1382 1470 1386 1272 0 1258 1508 0 1326 1216 1678 1362 1940 1444 1346 1490 1152 1578 1388 1272 1428 0 1426 1766 1342 1436 1310 1488 1400 1324 0 1374 Taurodeoxycholic acid 0 0 0 0 0 0 0 0 0 3118 0 2356 4086 0 1152 0 0 0 0 0 0 0 4258 3372 0 0 762 0 1060 8464 0 1416 Terephthalic acid 4800 2812 3150 4004 6910 7728 4896 6468 2282 2586 294 140 170 0 4666 3194 2944 4654 4352 3708 2566 2972 2736 2544 5178 3886 5160 4400 3066 3498 14924 15902 Tetrahydrocortisone 1108 1022 1150 1234 956 1084 948 958 1140 1354 1222 1046 1094 704 1244 1094 902 1060 1466 1110 1626 1016 622 830 950 952 724 866 778 1046 714 976 Threonic acid 3716 4414 3082 3984 3690 3074 3590 3964 2690 2316 2466 2682 3950 3654 3028 3496 5494 4456 4854 5028 2714 3278 2884 3126 2070 1880 1724 1842 856 1538 1346 1718 Thymidine 9864 9034 8774 7274 10916 8848 8900 9442 5636 4630 6422 5874 6956 6576 8200 9406 18568 18036 20544 14908 19560 20502 17324 21290 10510 10360 13094 12526 6584 6496 13488 14348 Trans-Cinnamic acid 916 864 956 890 746 846 1174 850 732 734 908 1502 794 758 1212 882 824 896 990 778 760 1018 886 966 1070 918 928 898 770 800 940 910 Traumatic acid 1064 1392 1528 1660 702 1016 1204 1464 1314 1034 958 1252 970 1084 1018 832 1122 936 1570 1716 1342 1424 1224 1434 1498 1422 998 1120 1040 1106 1036 1470 Tricosanoic acid 0 0 2048 4062 482 0 0 0 0 0 0 0 0 0 0 0 0 0 1602 1536 0 0 0 0 646 654 0 0 0 0 0 0 Triethylamine 1506 1444 1230 1364 1732 1610 1218 1324 1432 1116 1226 1098 1374 1544 2260 1550 1360 2240 1740 1878 1388 1842 1630 1488 1666 1788 2148 2094 1800 2022 1942 1784 Trimethylamine 4262 5154 3804 3564 3604 3566 3560 3766 3064 2662 3074 3704 2796 2614 2914 3212 20384 12730 5234 4796 4560 5422 4476 4766 4638 4020 4734 3796 2618 3706 4798 3880 Tryptamine 986 1272 1040 1004 1192 954 1194 806 982 1096 912 1008 886 1082 906 818 838 1036 1088 1568 1144 868 1184 1598 1248 1308 1258 832 1142 1288 1146 980 Ureidosuccinic acid 2246 2796 2268 1888 2764 2534 3336 2826 3074 3182 2574 2896 0 2446 2526 2434 3002 3218 3202 2490 3106 2554 2948 3326 2700 3508 2526 2890 1886 2640 2262 2780 Uridine 8370 11268 10466 5794 10372 11554 9774 9612 10990 10226 13362 12122 8616 10348 9720 9256 8660 12684 11456 12346 10482 9714 12408 10400 11418 11390 8552 7240 8646 9242 8692 9276 Uridine 5'-monophosphate 1946 1814 1236 1280 4182 4550 2504 2560 274 144 398 200 336 244 0 544 538 780 1420 1366 1282 1434 1142 1228 1110 1328 1664 1392 306 178 1528 1172 Uridine diphosphate-N-acetylglucosamine 1460 1598 1070 852 1344 1220 1394 1738 0 1034 1074 978 822 854 2044 1578 1580 1604 0 1518 1408 1456 1144 1742 1970 2258 1932 2036 2042 1534 1692 2052 Urocanic acid 7032 6632 7308 7912 5940 7716 6940 7358 6818 8048 8850 8144 4906 8652 7276 6522 7400 7924 7916 6848 7150 7212 8068 6014 7188 5946 6952 5808 6264 6622 8120 8766 Verapamil 1174 1340 1610 2512 3526 3920 1608 1950 1410 1472 1212 1138 1348 1154 1304 1088 1682 1788 1336 1230 1052 1284 1190 1246 2532 2044 690 862 1414 848 2360 2454 Vitamin D3 2892 2170 1996 2302 1894 2146 2096 1768 1632 1786 1346 1338 1172 1132 3414 3172 1342 2880 2378 1808 2540 2084 2366 2052 3778 3014 3224 2790 3804 2386 3310 3476 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Ions Molecular Formula AQ 1,3,5-Trimethoxybenzene 7 169,07647 168,0692 [M+H]+ C9H12O3 1100 1-Butanol 16,47 57,07012 74,07454 [M-H2O+H]+, [M+Na]+ C4H10O 2020 1-Methylhistidine 14,34 170,09664 169,08937 [M+H]+ C7H11N3O2 1100 1-Methylnicotinamide 9,66 138,08079 137,07351 [M+H]+ C7H9N2O 1200 11a-Hydroxyprogesterone 11,03 331,21976 330,21248 [M+H]+ C21H30O3 1110 17-Hydroxyprogesterone 14,96 331,22588 330,2186 [M+H]+ C21H30O3 2100 17a-Ethynylestradiol 14,75 297,18303 296,17576 [M+H]+ C20H24O2 2100 2,3-Diaminopropionic acid 11,95 105,06991 104,06263 [M+H]+ C3H8N2O2 1100 2,5-Furandicarboxylic acid 5,07 157,01758 156,0103 [M+H]+ C6H4O5 1100 2-Hydroxy-3-methylbutyric acid 21,12 157,01729 118,05234 [M+K]+, [M+Na]+ C5H10O3 1100 2-Hydroxyadenine 0,51 152,05736 151,05008 [M+H]+ C5H5N5O 2100 2-Hydroxybutyric acid 21,11 143,00172 104,03679 [M+K]+, [M+Na]+ C4H8O3 1100 2-Hydroxycaproic acid 15,18 133,08682 132,07955 [M+H]+ C6H12O3 2120 2-Isopropylmalic acid 8,56 177,07649 176,06921 [M+H]+ C7H12O5 2100 2-Phenylglycine 2,32 152,07097 151,06369 [M+H]+ C8H9NO2 2100 2-Pyrrolidinone 1,14 86,06022 85,05294 [M+H]+ C4H7NO 2120 3,4,5-Trimethoxycinnamic acid 8,56 239,08917 238,08189 [M+H]+, [M+H]+ C12H14O5 1110 3,4-Dihydroxyphenylglycol 2,31 171,06313 170,05585 [M+H]+ C8H10O4 1100 3-Methoxyphenylacetic acid 14,21 167,07043 166,06316 [M+H]+ C9H10O3 2120 3-Methylindole 14,17 132,08088 131,07361 [M+H]+ C9H9N 2110 3-Phenoxypropionic acid 2,31 167,07966 166,07238 [M+H]+ C9H10O3 1100 4-Aminohippuric acid 5,03 195,07425 194,06697 [M+H]+ C9H10N2O3 1100 5-Dodecenoic acid 16,47 199,16947 198,16216 [M+H]+, [M-H2O+H]+ C12H22O2 2110 5-Methoxytryptophol 9,84 192,10176 191,09448 [M+H]+ C11H13NO2 2100 5-Phenylvaleric acid 13,23 179,10676 178,09948 [M+H]+ C11H14O2 2120 5-Thymidylic acid 7,13 345,04355 322,05396 [M+Na]+, [M+K]+ C10H15N2O8P 1110 6-Dimethylaminopurine 1,16 164,09194 163,08467 [M+H]+ C7H9N5 2110 7-Ketocholesterol 21,05 401,34279 400,33552 [M+H]+ C27H44O2 2100 7-Methylguanosine 6,17 299,12724 298,11996 [M+H]+ C11H16N5O5 1000 Acetaminophen 5,85 152,07063 151,06336 [M+H]+ C8H9NO2 2100 Acetic acid 8,9 61,02854 60,02126 [M+H]+ C2H4O2 2020 Acetylcysteine 1,11 164,02956 163,02229 [M+H]+ C5H9NO3S 1100 Adenine 1,28 136,06179 135,05452 [M+H]+ C5H5N5 2220 Adenosine monophosphate 6,19 348,07147 347,06419 [M+H]+ C10H14N5O7P 2100 Alloxan 0,79 143,01848 142,01121 [M+H]+ C4H2N2O4 1100 Alpha-Aspartyl-lysine 12,65 262,14407 261,1368 [M+H]+ C10H19N3O5 1100 Alpha-ketoisovaleric acid 14,16 117,05717 116,0499 [M+H]+ C5H8O3 1100 Alpha-N-phenylacetyl-L-glutamine 1,13 265,11214 264,10486 [M+H]+ C13H16N2O4 1110 Anserine 11,04 241,12048 240,1132 [M+H]+ C10H16N4O3 1110 Aspartame 6,54 295,12832 294,12105 [M+H]+ C14H18N2O5 2100 Asymmetric dimethylarginine 11,59 203,1483 202,14102 [M+H]+ C8H18N4O2 2100 Azythromycin 16,28 771,48943 748,5002 [M+Na]+, [M+H]+ C38H72N2O12 1110 Benzaldehyde 5,27 107,04922 106,04194 [M+H]+ C7H6O 2020 Benzoic acid 2,7 123,04404 122,03677 [M+H]+ C7H6O2 2120 Biotin 7,16 245,09616 244,08888 [M+H]+ C10H16N2O3S 2000 Caffeine 6,74 195,08777 194,08049 [M+H]+ C8H10N4O2 2120 Cinnamic acid 5,27 149,05978 148,05247 [M+H]+, [M-H2O+H]+ C9H8O2 2120 Cis-Aconitic acid 6,29 175,0191 174,01183 [M+H]+ C6H6O6 1100 Citramalic acid 8,56 149,04487 148,0376 [M+H]+ C5H8O5 2100 Cortisol 14,15 363,21541 362,20813 [M+H]+ C21H30O5 2100 Creatine 1,15 132,07716 131,06988 [M+H]+ C4H9N3O2 2200 Cyclic AMP 4,77 330,06004 329,05276 [M+H]+ C10H12N5O6P 2100 D-Glucurono-6,3-lactone 21,51 177,03421 176,02693 [M+H]+, [M+H]+ C6H8O6 1100 Dehydroascorbic acid 0,35 175,01856 174,01128 [M+H]+, [M+H]+ C6H6O6 1100 Deoxyadenosine 4,73 252,1098 251,10252 [M+H]+ C10H13N5O3 2100 Deoxycholic acid glycine conjugate 17,3 450,32076 449,31349 [M+H]+ C26H43NO5 2120 Deoxycorticosterone 11,3 331,21987 330,21259 [M+H]+ C21H30O3 1100 Deoxyguanosine 4,64 268,10415 267,09687 [M+H]+ C10H13N5O4 2220 Dextromethorphan 14,45 272,20131 271,19404 [M+H]+ C18H25NO 2110 Diaminopimelic acid 10,26 191,10462 190,09734 [M+H]+ C7H14N2O4 2100 Diphenhydramine 14,45 256,17031 255,16303 [M+H]+ C17H21NO 2100 DL-a-glycerophosphate 23,28 173,01221 172,00494 [M+H]+ C3H9O6P 1000 Doxylamine 11,99 271,19048 270,18321 [M+H]+ C17H22N2O 1100 Elaidic acid 18,18 283,26347 282,25619 [M+H]+ C18H34O2 2020 Erythrose 4,68 121,03965 120,03237 [M+H]+ C4H8O4 1010 Estrone 14,49 271,16741 270,16013 [M+H]+ C18H22O2 2100 Gluconolactone 1,43 179,04865 178,04137 [M+H]+ C6H10O6 1110 Glucosamine 7,24 180,08081 179,07354 [M+H]+ C6H13NO5 1110 Glutathione 1,41 308,09143 307,08423 [M+H]+, [M+Na]+ C10H17N3O6S 2020 Glycerophosphocholine 1,17 258,11059 257,10332 [M+H]+ C8H20NO6P 2100 Glycine 7,61 76,03949 75,03222 [M+H]+ C2H5NO2 2120 Glycyl-L-leucine 15,26 189,12759 188,12032 [M+H]+ C8H16N2O3 1110 Guanine 4,47 152,05689 151,04961 [M+H]+ C5H5N5O 2110 Guanosine 4,78 284,09905 283,09216 [M+H]+, [M+Na]+ C10H13N5O5 2100 Heptadecanoic acid 24,3 271,26384 270,25656 [M+H]+ C17H34O2 2010 Homoveratric acid 7,89 197,0785 196,07123 [M+H]+ C10H12O4 1210 Hypoxanthine 4,76 137,04583 136,03855 [M+H]+ C5H4N4O 2120 Ibuprofen 10,6 229,12016 206,131 [M+Na]+, [M-H2O+H]+ C13H18O2 2120 Indole 6,15 118,06518 117,05791 [M+H]+ C8H7N 2120 Indole-3-carbinol 5,27 148,0761 147,06882 [M+H]+ C9H9NO 2000 Indole-3-carboxylic acid 1,31 162,05033 161,04305 [M+H]+ C9H7NO2 1110 Indoleacetic acid 10,27 176,0707 175,06342 [M+H]+ C10H9NO2 2120 Indoleacrylic acid 6,15 188,07074 187,06353 [M+H]+, [M-H2O+H]+ C11H9NO2 2110 Inosine 13,82 269,07843 268,07116 [M+H]+ C10H12N4O5 1100 Isobutyric acid 5,28 89,05977 88,05249 [M+H]+ C4H8O2 2120 Isoguanine 24,17 152,05686 151,04959 [M+H]+, [M+H]+ C5H5N5O 2000 Isovalerylcarnitine 6,58 246,17015 245,16287 [M+H]+ C12H23NO4 2220 L(-)-Nicotine pestanal 4,56 163,12313 162,11586 [M+H]+ C10H14N2 2120 L-Acetylcarnitine 1,26 204,12318 203,11591 [M+H]+ C9H17NO4 2120 L-Arginine 1,1 175,11921 174,11193 [M+H]+ C6H14N4O2 2120 L-Dopa 5,35 198,07392 197,06664 [M+H]+ C9H11NO4 1100 L-Glutamic acid 6,25 148,05131 147,04403 [M+H]+ C5H9NO4 1100 L-Glutamine 10,6 129,06994 146,07325 [M-H2O+H]+, [M+H]+ C5H10N2O3 1100 L-Malic acid 4,48 135,03011 134,02283 [M+H]+ C4H6O5 2100 L-Methionine 5,28 150,06286 149,05558 [M+H]+ C5H11NO2S 1100 L-Norleucine 3,23 132,10192 131,09464 [M+H]+ C6H13NO2 2120 L-Phenylalanine 5,27 166,08632 165,07904 [M+H]+ C9H11NO2 2110 L-Proline 1,14 116,0707 115,06342 [M+H]+ C5H9NO2 2220 L-Tryptophan 6,15 205,09718 204,0877 [M+H]+, [M+Na]+, [M+K]+ C11H12N2O2 2120 L-Tyrosine 2,69 182,08125 181,07395 [M+H]+, [M+Na]+ C9H11NO3 2120 L-Valine 1,33 118,08638 117,07911 [M+H]+ C5H11NO2 2210 Linoleic acid 16,83 281,24783 280,24055 [M+H]+ C18H32O2 2010 m-Coumaric acid 2,7 165,05465 164,04746 [M+H]+, [M-H2O+H]+, [M+H]+ C9H8O3 2120 Medroxyprogesterone 14,47 345,24115 344,23388 [M+H]+ C22H32O3 2100 Melatonin 6,61 233,1285 232,12123 [M+H]+ C13H16N2O2 2100 Methylhippuric acid 7,6 194,08148 193,0742 [M+H]+ C10H11NO3 2200 Metoprolol 11,67 268,18894 267,18167 [M+H]+ C15H25NO3 2100 N,N-Dimethylformamide 0,78 74,06018 73,0529 [M+H]+ C3H7NO 2100 N-Acetylputrescine 1,13 131,11799 130,11071 [M+H]+ C6H14N2O 2120 N1-Acetylspermine 14,42 245,22692 244,21965 [M+H]+ C12H28N4O 1120 NADH 20,98 666,13753 665,13025 [M+H]+, [M+H]+ C21H29N7O14P2 1000 Niacinamide 2,28 123,0553 122,04803 [M+H]+ C6H6N2O 2120 Norepinephrine 1,49 170,08127 169,074 [M+H]+, [M-H2O+H]+ C8H11NO3 2120 Normetanephrine 5,58 184,09715 183,08987 [M+H]+ C9H13NO3 2100 Nutriacholic acid 20,32 413,26774 390,27853 [M+Na]+, [M+K]+, [M+H]+ C24H38O4 2120 o-Tyrosine 4,78 182,08156 181,07429 [M+H]+ C9H11NO3 2100 Octadecanedioic acid 18,43 315,25376 314,24648 [M+H]+ C18H34O4 2100 Oxypurinol 2,48 153,04074 152,03346 [M+H]+ C5H4N4O2 2120 Pantothenic acid 5,58 220,11818 219,1106 [M+H]+, [M+K]+, [M-H2O+H]+, [M+Na]+ C9H17NO5 2020 PC(16:0/16:0) 17,25 734,5713 733,56402 [M+H]+ C40H80NO8P 2020 PC(18:1(9Z)/18:1(9Z)) 13,54 786,60146 785,59418 [M+H]+ C44H84NO8P 2000 Perillic acid 0,3 167,10524 166,09796 [M+H]+ C10H14O2 2100 Phenylacetaldehyde 12,46 121,06488 120,05761 [M+H]+ C8H8O 2110 Phenylacetic acid 4,64 137,06442 136,05714 [M+H]+ C8H8O2 1100 Phenylpropanolamine 7,49 152,1073 151,10002 [M+H]+ C9H13NO 2100 Phosphoric acid 1,26 98,98419 97,97698 [M+H]+, [M-H2O+H]+ H3O4P 2100 Propanal 0,79 59,04934 58,04207 [M+H]+ C3H6O 2120 Protocatechuic acid 0,79 78,02277 154,03099 [M+H+H]2+ C7H6O4 1110 Pyridine 18,42 80,04961 79,04234 [M+H]+, [M+H]+ C5H5N 2120 Pyridoxal 4,77 168,06333 167,05605 [M+H]+ C8H9NO3 1100 Pyridoxal 5'-phosphate 10,12 248,03465 247,02737 [M+H]+ C8H10NO6P 1100 Pyrimidine 1,14 81,04499 80,03771 [M+H]+ C4H4N2 2000 Pyroglutamic acid 1,71 130,04991 129,04266 [M+H]+, [M+Na]+ C5H7NO3 2120 Quercetin 1,71 303,05752 302,05025 [M+H]+ C15H10O7 1100 Rhamnose 8,4 165,07612 164,06884 [M+H]+ C6H12O5 2100 Rutin 19,4 611,17027 610,16299 [M+H]+ C27H30O16 1100 Sorbitol 13,83 183,08073 182,07345 [M+H]+ C6H14O6 1100 Spermine 0,91 203,22338 202,2161 [M+H]+ C10H26N4 2120 Sphinganine 11,94 302,30586 301,29859 [M+H]+ C18H39NO2 2120 Sphingosine 17,59 300,29 299,28272 [M+H]+ C18H37NO2 2110 Succinic acid 1,28 119,0353 118,02802 [M+H]+ C4H6O4 2100 Succinylacetone 19,08 159,06525 158,05797 [M+H]+ C7H10O4 2020 Syringic acid 6,36 199,05789 198,05061 [M+H]+ C9H10O5 1100 Taurodeoxycholic acid 15,21 500,29547 499,2882 [M+H]+ C26H45NO6S 1100 Terephthalic acid 20,33 149,02327 166,0267 [M-H2O+H]+, [M+H]+ C8H6O4 2120 Tetrahydrocortisone 14,6 365,23101 364,22374 [M+H]+ C21H32O5 2100 Threonic acid 1,88 137,04588 136,03861 [M+H]+ C4H8O5 2120 Thymidine 8,71 243,08762 242,08042 [M+H]+, [M+Na]+ C10H14N2O5 1110 Trans-Cinnamic acid 14,2 149,0601 148,05282 [M+H]+ C9H8O2 2120 Traumatic acid 9,04 229,14208 228,13481 [M+H]+ C12H20O4 2100 Tricosanoic acid 5,22 355,36576 354,35848 [M+H]+ C23H46O2 1000 Triethylamine 21,06 102,12776 101,12049 [M+H]+ C6H15N 2120 Trimethylamine 1,09 60,08105 59,07378 [M+H]+ C3H9N 2220 Tryptamine 9,58 161,09883 160,09155 [M+H]+ C10H12N2 1100 Ureidosuccinic acid 12,92 177,05476 176,04748 [M+H]+ C5H8N2O5 1120 Uridine 12,92 245,07853 244,07125 [M+H]+ C9H12N2O6 2010 Uridine 5'-monophosphate 1,68 325,03925 324,03197 [M+H]+ C9H13N2O9P 1100 Uridine diphosphate-N-acetylglucosamine 20,44 608,09591 607,08864 [M+H]+ C17H27N3O17P2 1000 Urocanic acid 4,51 139,05029 138,04301 [M+H]+ C6H6N2O2 2120 Verapamil 14,66 455,29924 454,29197 [M+H]+ C27H38N2O4 1100 Vitamin D3 19,13 385,35175 384,34447 [M+H]+ C27H44O 1000 METABOLITES_END #END