#METABOLOMICS WORKBENCH SIMR_Core_Facility_20231108_235355 DATATRACK_ID:4450 STUDY_ID:ST002976 ANALYSIS_ID:AN004886 PROJECT_ID:PR001852 VERSION 1 CREATED_ON November 15, 2023, 12:32 pm #PROJECT PR:PROJECT_TITLE Metabolomics Insights into Doxorubicin and 5-Fluorouracil Combination Therapy in PR:PROJECT_TITLE Triple-Negative Breast Cancer: A Xenograft Model Study PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Background: Breast cancer is one of the most prevalent malignancies and a PR:PROJECT_SUMMARY leading cause of death among women worldwide. Among its subtypes, PR:PROJECT_SUMMARY triple-negative breast cancer (TNBC), which poses significant clinical PR:PROJECT_SUMMARY challenges due to its aggressive behavior and limited treatment options. Aim: PR:PROJECT_SUMMARY This study explored the effects of doxorubicin (DOX) and 5-fluorouracil (5-FU) PR:PROJECT_SUMMARY as monotherapies and in combination on MDA-MB-231 xenograft model. Employing PR:PROJECT_SUMMARY advanced metabolomics analysis, the study was designed to investigate molecular PR:PROJECT_SUMMARY alterations triggered by these treatments. Methods: State-of-the-art PR:PROJECT_SUMMARY metabolomics analysis using Ultra-high-performance liquid PR:PROJECT_SUMMARY chromatography-electrospray ionization quadrupole time-of-flight mass PR:PROJECT_SUMMARY spectrometry (UHPLC-ESI-QTOF-MS) was conducted including comprehensive plasma PR:PROJECT_SUMMARY and tumor tissue sample profiling. Results: The study explored alterations PR:PROJECT_SUMMARY induced by DOX, 5-FU, and their combination treatment. Each treatment group PR:PROJECT_SUMMARY exhibited unique metabolic profiles in plasma and tumor analysis. Univariate and PR:PROJECT_SUMMARY enrichment analyses identified alterations in metabolic pathways, including PR:PROJECT_SUMMARY glycine and serine metabolism, spermidine and spermine biosynthesis, and purine PR:PROJECT_SUMMARY and pyrimidine pathways. The combination of DOX and 5-FU significantly PR:PROJECT_SUMMARY influenced plasma and tumor metabolites. The comprehensive metabolic profiling PR:PROJECT_SUMMARY of both plasma and tumor samples shed light on the intricate changes within the PR:PROJECT_SUMMARY tumor microenvironment and their systemic implications. Conclusion: The study PR:PROJECT_SUMMARY findings offer insights into the metabolic vulnerabilities of TNBC in vivo PR:PROJECT_SUMMARY induced by the studied chemotherapeutics. These findings highlight the involved PR:PROJECT_SUMMARY metabolites and metabolic pathways in the response of MDA-MB-231 cells to DOX, PR:PROJECT_SUMMARY 5-FU, and their combination which advance our understanding of TNBC treatment PR:PROJECT_SUMMARY strategies, offering new possibilities for enhancing therapeutic outcomes. 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 Metabolomics Insights into Doxorubicin and 5-Fluorouracil Combination Therapy in ST:STUDY_TITLE Triple-Negative Breast Cancer: A Xenograft Model Study (Part 2) ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Background: Breast cancer is one of the most prevalent malignancies and a ST:STUDY_SUMMARY leading cause of death among women worldwide. Among its subtypes, ST:STUDY_SUMMARY triple-negative breast cancer (TNBC), which poses significant clinical ST:STUDY_SUMMARY challenges due to its aggressive behavior and limited treatment options. Aim: ST:STUDY_SUMMARY This study explored the effects of doxorubicin (DOX) and 5-fluorouracil (5-FU) ST:STUDY_SUMMARY as monotherapies and in combination on MDA-MB-231 xenograft model. Employing ST:STUDY_SUMMARY advanced metabolomics analysis, the study was designed to investigate molecular ST:STUDY_SUMMARY alterations triggered by these treatments. Methods: State-of-the-art ST:STUDY_SUMMARY metabolomics analysis using Ultra-high-performance liquid ST:STUDY_SUMMARY chromatography-electrospray ionization quadrupole time-of-flight mass ST:STUDY_SUMMARY spectrometry (UHPLC-ESI-QTOF-MS) was conducted including comprehensive plasma ST:STUDY_SUMMARY and tumor tissue sample profiling. Results: The study explored alterations ST:STUDY_SUMMARY induced by DOX, 5-FU, and their combination treatment. Each treatment group ST:STUDY_SUMMARY exhibited unique metabolic profiles in plasma and tumor analysis. Univariate and ST:STUDY_SUMMARY enrichment analyses identified alterations in metabolic pathways, including ST:STUDY_SUMMARY glycine and serine metabolism, spermidine and spermine biosynthesis, and purine ST:STUDY_SUMMARY and pyrimidine pathways. The combination of DOX and 5-FU significantly ST:STUDY_SUMMARY influenced plasma and tumor metabolites. The comprehensive metabolic profiling ST:STUDY_SUMMARY of both plasma and tumor samples shed light on the intricate changes within the ST:STUDY_SUMMARY tumor microenvironment and their systemic implications. Conclusion: The study ST:STUDY_SUMMARY findings offer insights into the metabolic vulnerabilities of TNBC in vivo ST:STUDY_SUMMARY induced by the studied chemotherapeutics. These findings highlight the involved ST:STUDY_SUMMARY metabolites and metabolic pathways in the response of MDA-MB-231 cells to DOX, ST:STUDY_SUMMARY 5-FU, and their combination which advance our understanding of TNBC treatment ST:STUDY_SUMMARY strategies, offering new possibilities for enhancing therapeutic outcomes. This ST:STUDY_SUMMARY part of study involves comprehensive metabolomic profiling of the tumor tissue ST:STUDY_SUMMARY samples specifically and tumor growth assessment provide valuable insights into ST:STUDY_SUMMARY these treatments' efficacy and potential synergistic effects in TNBC. 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 BALB/C nude mice #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 - 1A1-01-10464 Treatment:Doxorubicin RAW_FILE_NAME=1A1-01-10464.d SUBJECT_SAMPLE_FACTORS - 1A1-02-10465 Treatment:Doxorubicin RAW_FILE_NAME=1A1-02-10465.d SUBJECT_SAMPLE_FACTORS - 1A2-01-10466 Treatment:Doxorubicin RAW_FILE_NAME=1A2-01-10466.d SUBJECT_SAMPLE_FACTORS - 1A2-02-10467 Treatment:Doxorubicin RAW_FILE_NAME=1A2-02-10467.d SUBJECT_SAMPLE_FACTORS - 1A3-01-10468 Treatment:Doxorubicin RAW_FILE_NAME=1A3-01-10468.d SUBJECT_SAMPLE_FACTORS - 1A3-02-10469 Treatment:Doxorubicin RAW_FILE_NAME=1A3-02-10469.d SUBJECT_SAMPLE_FACTORS - 1B1-01-10470 Treatment:Doxorubicin RAW_FILE_NAME=1B1-01-10470.d SUBJECT_SAMPLE_FACTORS - 1B1-02-10471 Treatment:Doxorubicin RAW_FILE_NAME=1B1-02-10471.d SUBJECT_SAMPLE_FACTORS - 1B2-01-10472 Treatment:Doxorubicin RAW_FILE_NAME=1B2-01-10472.d SUBJECT_SAMPLE_FACTORS - 1B2-02-10473 Treatment:Doxorubicin RAW_FILE_NAME=1B2-02-10473.d SUBJECT_SAMPLE_FACTORS - 1B3-01-10474 Treatment:Doxorubicin RAW_FILE_NAME=1B3-01-10474.d SUBJECT_SAMPLE_FACTORS - 1B3-02-10475 Treatment:Doxorubicin RAW_FILE_NAME=1B3-02-10475.d SUBJECT_SAMPLE_FACTORS - 2A1-01-10477 Treatment:5-fluorouracil RAW_FILE_NAME=2A1-01-10477.d SUBJECT_SAMPLE_FACTORS - 2A1-02-10478 Treatment:5-fluorouracil RAW_FILE_NAME=2A1-02-10478.d SUBJECT_SAMPLE_FACTORS - 2A2-01-10479 Treatment:5-fluorouracil RAW_FILE_NAME=2A2-01-10479.d SUBJECT_SAMPLE_FACTORS - 2A2-02-10480 Treatment:5-fluorouracil RAW_FILE_NAME=2A2-02-10480.d SUBJECT_SAMPLE_FACTORS - 2B1-01-10481 Treatment:5-fluorouracil RAW_FILE_NAME=2B1-01-10481.d SUBJECT_SAMPLE_FACTORS - 2B1-02-10482 Treatment:5-fluorouracil RAW_FILE_NAME=2B1-02-10482.d SUBJECT_SAMPLE_FACTORS - 2B2-01-10483 Treatment:5-fluorouracil RAW_FILE_NAME=2B2-01-10483.d SUBJECT_SAMPLE_FACTORS - 2B2-02-10484 Treatment:5-fluorouracil RAW_FILE_NAME=2B2-02-10484.d SUBJECT_SAMPLE_FACTORS - 2B3-01-10485 Treatment:5-fluorouracil RAW_FILE_NAME=2B3-01-10485.d SUBJECT_SAMPLE_FACTORS - 2B3-02-10486 Treatment:5-fluorouracil RAW_FILE_NAME=2B3-02-10486.d SUBJECT_SAMPLE_FACTORS - 3A1-01-10488 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3A1-01-10488.d SUBJECT_SAMPLE_FACTORS - 3A1-02-10489 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3A1-02-10489.d SUBJECT_SAMPLE_FACTORS - 3A2-01-10490 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3A2-01-10490.d SUBJECT_SAMPLE_FACTORS - 3A2-02-10491 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3A2-02-10491.d SUBJECT_SAMPLE_FACTORS - 3B1-01-10492 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B1-01-10492.d SUBJECT_SAMPLE_FACTORS - 3B1-02-10493 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B1-02-10493.d SUBJECT_SAMPLE_FACTORS - 3B2-01-10494 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B2-01-10494.d SUBJECT_SAMPLE_FACTORS - 3B2-02-10495 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B2-02-10495.d SUBJECT_SAMPLE_FACTORS - 3B3-01-10496 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B3-01-10496.d SUBJECT_SAMPLE_FACTORS - 3B3-02-10497 Treatment:Doxorubicin + 5-fluorouracil RAW_FILE_NAME=3B3-02-10497.d SUBJECT_SAMPLE_FACTORS - 4A1-01-10499 Treatment:Positive Control RAW_FILE_NAME=4A1-01-10499.d SUBJECT_SAMPLE_FACTORS - 4A1-02-10500 Treatment:Positive Control RAW_FILE_NAME=4A1-02-10500.d SUBJECT_SAMPLE_FACTORS - 4A2-01-10501 Treatment:Positive Control RAW_FILE_NAME=4A2-01-10501.d SUBJECT_SAMPLE_FACTORS - 4A2-02-10502 Treatment:Positive Control RAW_FILE_NAME=4A2-02-10502.d SUBJECT_SAMPLE_FACTORS - 4A4-01-10503 Treatment:Positive Control RAW_FILE_NAME=4A4-01-10503.d SUBJECT_SAMPLE_FACTORS - 4A4-02-10504 Treatment:Positive Control RAW_FILE_NAME=4A4-02-10504.d SUBJECT_SAMPLE_FACTORS - 4B1-01-10505 Treatment:Positive Control RAW_FILE_NAME=4B1-01-10505.d SUBJECT_SAMPLE_FACTORS - 4B1-02-10506 Treatment:Positive Control RAW_FILE_NAME=4B1-02-10506.d SUBJECT_SAMPLE_FACTORS - 4B2-01-10507 Treatment:Positive Control RAW_FILE_NAME=4B2-01-10507.d SUBJECT_SAMPLE_FACTORS - 4B2-02-10508 Treatment:Positive Control RAW_FILE_NAME=4B2-02-10508.d SUBJECT_SAMPLE_FACTORS - 4B3-01-10509 Treatment:Positive Control RAW_FILE_NAME=4B3-01-10509.d SUBJECT_SAMPLE_FACTORS - 4B3-02-10510 Treatment:Positive Control RAW_FILE_NAME=4B3-02-10510.d #COLLECTION CO:COLLECTION_SUMMARY MDA-MB-231 cell line was cultured in DMEM medium supplemented with 10% fetal CO:COLLECTION_SUMMARY bovine serum and 1% penicillin/streptomycin (Sigma Aldrich, St. Louis, MO, USA) CO:COLLECTION_SUMMARY at 37 °C in a humidified atmosphere containing 5% CO2. This study was approved CO:COLLECTION_SUMMARY by the Institutional Animal Care and Use Committee (IACUC) at the University of CO:COLLECTION_SUMMARY Sharjah (Ethical Approval Number: ACUC-06-08-2022). Standard ethical guidelines CO:COLLECTION_SUMMARY were followed in all animal procedures conducted. Thirty female BALB/C nude mice CO:COLLECTION_SUMMARY (8-10 weeks age), with an average weight of 26-27 g, were included in the study CO:COLLECTION_SUMMARY and maintained in our institutional animal facility in accordance with following CO:COLLECTION_SUMMARY the animal care guidelines. The mice were randomized into five experimental CO:COLLECTION_SUMMARY groups (6 per group). Twenty-four mice were selected for the (CDX) model, and CO:COLLECTION_SUMMARY one group served as the negative control that didn’t receive any treatment. CO:COLLECTION_SUMMARY MDA-MB-231 cells (2 × 106 in 50 μL PBS & 50 μL Matrigel) were injected CO:COLLECTION_SUMMARY subcutaneously into the neck region of the mice. The mice were allowed to reach CO:COLLECTION_SUMMARY a tumor volume of 150-200 mm3 before further treatment. Then, tumor-bearing mice CO:COLLECTION_SUMMARY were randomized into the following groups: untreated xenografts (positive CO:COLLECTION_SUMMARY controls) and three treatment groups, DOX, 5-FU, and a combination of DOX and CO:COLLECTION_SUMMARY 5-FU. The mice in the DOX group were administered 1mg/kg of DOX once weekly , CO:COLLECTION_SUMMARY and the mice in the 5-FU group received 50 mg/kg of 5-FU daily for five CO:COLLECTION_SUMMARY consecutive days both treatments administered via an intraperitoneal (i.p.) CO:COLLECTION_SUMMARY route. The mice in the combination therapy group received DOX & 5-FU as separate CO:COLLECTION_SUMMARY injections, and the treatment duration was two weeks. An overview of the CO:COLLECTION_SUMMARY experiment flow. The body weight of the mice was measured at the start of the CO:COLLECTION_SUMMARY study and twice weekly from the beginning of the treatments. Tumor growth and CO:COLLECTION_SUMMARY progression were monitored by palpation and measurement of tumor size CO:COLLECTION_SUMMARY periodically using a digital vernier caliper. The tumor volume in cm3 was CO:COLLECTION_SUMMARY determined using the formula (volume = π/6 × length × width2). All mice were CO:COLLECTION_SUMMARY anesthetized and euthanized via cardiac puncture at the end of the treatment CO:COLLECTION_SUMMARY period. Tumors were excised and weighed, and their sizes were measured. Also, CO:COLLECTION_SUMMARY blood serum was collected from each mouse. Both tumor and serum samples were CO:COLLECTION_SUMMARY stored at -80°C for further analysis. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Then, tumor-bearing mice were randomized into the following groups: untreated TR:TREATMENT_SUMMARY xenografts (positive controls) and three treatment groups, DOX, 5-FU, and a TR:TREATMENT_SUMMARY combination of DOX and 5-FU. The mice in the DOX group were administered 1mg/kg TR:TREATMENT_SUMMARY of DOX once weekly , and the mice in the 5-FU group received 50 mg/kg of 5-FU TR:TREATMENT_SUMMARY daily for five consecutive days both treatments administered via an TR:TREATMENT_SUMMARY intraperitoneal (i.p.) route [32]. The mice in the combination therapy group TR:TREATMENT_SUMMARY received DOX & 5-FU as separate injections, and the treatment duration was two TR:TREATMENT_SUMMARY weeks. An overview of the experiment flow. The body weight of the mice was TR:TREATMENT_SUMMARY measured at the start of the study and twice weekly from the beginning of the TR:TREATMENT_SUMMARY treatments. Tumor growth and progression were monitored by palpation and TR:TREATMENT_SUMMARY measurement of tumor size periodically using a digital vernier caliper. The TR:TREATMENT_SUMMARY tumor volume in cm3 was determined using the formula (volume = π/6 × length × TR:TREATMENT_SUMMARY width2) [33]. All mice were anesthetized and euthanized via cardiac puncture at TR:TREATMENT_SUMMARY the end of the treatment period. Tumors were excised and weighed, and their TR:TREATMENT_SUMMARY sizes were measured. Also, blood serum was collected from each mouse. Both tumor TR:TREATMENT_SUMMARY and serum samples were stored at -80°C for further analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Each collected serum sample (100 µL) was mixed with 300 µL of methanol SP:SAMPLEPREP_SUMMARY (≥99.9 %, LC-MS CHROMASOLV) in Eppendorf tubes, followed by vortex and SP:SAMPLEPREP_SUMMARY incubation at -20°C for 2 hours. After vortex and centrifugation at 14,000 rpm SP:SAMPLEPREP_SUMMARY for 15 minutes, the supernatant was evaporated at 35-40°C using speed vacuum SP:SAMPLEPREP_SUMMARY evaporation (EZ-2 Plus (GeneVac, Ipswich, UK). The extracted samples were SP:SAMPLEPREP_SUMMARY resuspended in 200 µL of 0.1% formic acid in Deionized Water-LC-MS CHROMASOLV. SP:SAMPLEPREP_SUMMARY Subsequently, the supernatant was filtered through a 0.45 µm pore size SP:SAMPLEPREP_SUMMARY hydrophilic nylon syringe filter for LC-MS/MS analysis and collected in inserts SP:SAMPLEPREP_SUMMARY within LC glass vials. All samples were placed in the autosampler at the SP:SAMPLEPREP_SUMMARY temperature set at 4℃ to proceed with the analysis by Q-TOF MS. A pooled QC SP:SAMPLEPREP_SUMMARY sample was created to ensure analysis reproducibility by mixing 10 µL from each SP:SAMPLEPREP_SUMMARY sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Mobile phases A (water with 0.1% formic acid) and B (acetonitrile with 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid) were used with the following gradient elusion mode: 0 to 2 min, 1% CH:CHROMATOGRAPHY_SUMMARY B; 2 to 17 min, 1–99% B; 17 to 20 min, 99% B; 20 to 20.1 min, 99–1% B; 20.1 CH:CHROMATOGRAPHY_SUMMARY to 30 min, 1% B. The flow rate was 0.25 mL/min from 0 to 20 min, 0.35 mL/min CH:CHROMATOGRAPHY_SUMMARY from 20 min to 28.3 min, and 0.25 mL/min from 28.3 to 30 min. The sample CH:CHROMATOGRAPHY_SUMMARY injection volume was 10 μl, and separation occurred on a Hamilton® Intensity CH:CHROMATOGRAPHY_SUMMARY Solo 2 C18 column (2.1 × 100 mm, 1.8 µm) (Bruker Daltonik) at 35°C. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1mm, 1.8um) CH:SOLVENT_A Water (0.1% Formic Acid) CH:SOLVENT_B ACN (0.1% Formic Acid) CH:FLOW_GRADIENT gradient elusion mode: 0 to 2 min, 1% B; 2 to 17 min, 1–99% B; 17 to 20 min, CH:FLOW_GRADIENT 99% B; 20 to 20.1 min, 99–1% B; 20.1 to 30 min, 1% B. CH:FLOW_RATE 0.25 mL/min from 0 to 20 min, 0.35 mL/min from 20 min to 28.3 min, and 0.25 CH:FLOW_RATE mL/min from 28.3 to 30 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 ESI source conditions were set with a capillary voltage of 4500 V, drying MS:MS_COMMENTS gas flow rate of 10.0 l/min at 220°C, nebulizer pressure of 2.2 bar, and the MS:MS_COMMENTS End Plate offset at 500 V. Sodium formate (10 mM) was injected at the beginning MS:MS_COMMENTS of each sample run and used as a calibrant for internal calibration during data MS:MS_COMMENTS processing. The MS acquisition process consisted of two phases. First, an auto MS:MS_COMMENTS MS scan lasting from 0 to 0.3 minutes was utilized for calibrating sodium MS:MS_COMMENTS formate. The second phase encompassed auto MS/MS scanning with CID acquisition, MS:MS_COMMENTS including fragmentation, which extended from 0.3 to 30 minutes. Both acquisition MS:MS_COMMENTS phases were conducted in positive mode at a rate of 12 Hz. The automatic mass MS:MS_COMMENTS scan range within each run spanned from 50 to 1300 m/z, with a precursor ion MS:MS_COMMENTS width of ±0.5, a cycle time of 0.5 seconds, and a threshold of 400 counts. MS:MS_COMMENTS Active exclusion was initiated after three spectra and lifted after 0.2 minutes. MS:MS_COMMENTS For MS2 acquisition, a data-dependent acquisition (DDA) approach was employed, MS:MS_COMMENTS with collision energy settings varying between 100% and 250% and being set at 20 MS:MS_COMMENTS eV. TRX-2101/RT-28-calibrants from Nova Medical Testing Inc. for the Bruker MS:MS_COMMENTS T-ReX LC-QTOF were injected before sample analysis to assess the column's MS:MS_COMMENTS performance, reversed-phase liquid chromatography (RPLC) separation, multipoint MS:MS_COMMENTS retention time calibration, and the mass spectrometer. Additionally, MS:MS_COMMENTS TRX-3112-R/MS Certified Human serum solution for Bruker T-ReX LC-QTOF (provided MS:MS_COMMENTS by Nova Medical Testing Inc.) was prepared from pooled human blood and MS:MS_COMMENTS administered before sample analysis to validate the performance of the LC-MS MS:MS_COMMENTS instruments. The analysis followed a randomized sequence order, commencing with MS:MS_COMMENTS five injections of solvent A (0.1% formic acid in deionized water) to facilitate MS:MS_COMMENTS apparatus equilibration. Subsequently, five injections of the pooled QC sample MS:MS_COMMENTS were carried out. Furthermore, one QC injection was conducted every (9-10 MS:MS_COMMENTS samples) to assess the consistency of the analysis. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples 1A1-01-10464 1A1-02-10465 1A2-01-10466 1A2-02-10467 1A3-01-10468 1A3-02-10469 1B1-01-10470 1B1-02-10471 1B2-01-10472 1B2-02-10473 1B3-01-10474 1B3-02-10475 2A1-01-10477 2A1-02-10478 2A2-01-10479 2A2-02-10480 2B1-01-10481 2B1-02-10482 2B2-01-10483 2B2-02-10484 2B3-01-10485 2B3-02-10486 3A1-01-10488 3A1-02-10489 3A2-01-10490 3A2-02-10491 3B1-01-10492 3B1-02-10493 3B2-01-10494 3B2-02-10495 3B3-01-10496 3B3-02-10497 4A1-01-10499 4A1-02-10500 4A2-01-10501 4A2-02-10502 4A4-01-10503 4A4-02-10504 4B1-01-10505 4B1-02-10506 4B2-01-10507 4B2-02-10508 4B3-01-10509 4B3-02-10510 Factors Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:Doxorubicin Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Doxorubicin + 5-fluorouracil Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control Treatment:Positive Control 1,3,7-Trimethyluric acid 764 798 832 784 1144 744 582 450 346 210 1354 1630 560 0 0 454 498 330 992 1114 868 0 230 0 0 0 156 0 0 0 240 340 0 800 0 594 622 630 1052 936 290 0 182 218 1-Methyladenosine 2012 2356 1242 1438 734 932 1770 1270 674 654 1112 852 764 1076 1330 1280 726 1092 1020 858 794 724 838 826 0 806 0 828 0 594 422 396 362 0 788 898 1324 730 814 1554 984 946 1016 858 11a-Hydroxyprogesterone 392 366 556 506 476 420 522 488 430 410 496 498 326 656 0 410 260 336 474 334 470 440 280 472 392 478 304 432 0 248 408 342 238 0 362 330 0 188 328 398 220 0 270 248 17-Hydroxyprogesterone 14498 16586 10640 15104 15468 16316 13520 14272 10442 13244 12988 13290 13812 14088 14146 16496 14700 14326 17570 19812 17406 16352 15932 16012 15000 14852 16028 18244 15940 17592 15704 16204 14792 16860 14916 16606 16330 14530 17968 16122 16962 14876 18838 16860 2'-Deoxyguanosine 5'-monophosphate 108 0 240 124 0 0 0 0 0 528 424 226 490 560 0 0 338 244 402 272 202 0 214 172 374 346 522 506 1640 1442 324 206 396 312 420 370 348 354 0 0 0 1806 5736 5048 2,2-Dimethylsuccinic acid 2422 1630 1838 1534 1042 1434 1430 1554 1478 1354 952 802 922 1084 1374 1546 0 410 2460 1718 1278 974 1252 1152 1148 1322 1140 1330 1114 1126 1260 1064 1190 992 1222 1302 1052 1196 944 1160 1212 766 1394 1576 2,3-Butanediol 2004 2150 1630 1482 1612 1784 1832 1848 1420 1302 1386 1332 1812 1548 2324 1870 1678 1452 1684 1766 1754 1500 1294 1348 1672 1546 1296 1504 1816 1954 1504 2098 1284 1290 1388 1550 1090 1228 1430 1648 2078 1570 1496 1598 2,3-Diaminopropionic acid 1494 1144 1708 1444 858 784 714 1098 0 0 908 696 1500 1532 498 826 810 1032 1372 1674 1118 898 1030 1298 1006 936 980 1252 1206 978 940 944 608 0 926 810 892 1088 1146 846 588 574 1106 1078 2-Ethyl-2-hydroxybutyric acid 388 342 710 384 394 228 534 422 428 0 440 416 532 298 684 484 466 666 460 0 572 402 822 0 502 450 388 584 716 302 406 258 212 452 338 692 484 372 520 420 0 822 744 0 2-Hydroxyadenine 88602 89052 61000 66844 29530 27946 61012 62682 7136 5676 39966 39222 27730 30486 25206 24698 49938 26130 59526 50802 56724 55994 9868 9864 8830 8352 8952 9712 4456 2848 8348 7054 9676 8754 44392 47308 41966 44632 41084 41840 47618 43734 18452 15706 2-Methyl-3-ketovaleric acid 670 754 456 384 354 0 854 684 570 664 0 0 504 306 794 254 876 708 278 404 0 820 118 674 0 502 634 822 916 952 0 808 894 1086 416 248 470 382 622 804 686 490 218 272 2-Phenylbutyric acid 2190 1716 1482 1674 1146 1140 1148 1638 1810 1072 1438 1402 1656 1300 1810 1620 1362 1020 1542 1528 1334 1878 1242 1096 1756 1424 1716 1378 1578 1596 1266 1416 1288 1018 1788 1474 1224 1226 1392 1580 1238 1378 1520 1354 2-Pyrrolidinone 1470 2510 2418 2226 2302 4764 1554 1662 2072 2058 2342 1796 6454 4894 1346 2560 2380 3338 4664 4188 4050 3942 4136 4228 6516 5902 6240 7392 5114 6022 9784 8694 4468 4180 3080 5120 4672 3390 3730 3532 2254 2020 4282 4090 3-Hexenedioic acid 7754 8380 4442 6440 5884 5198 9292 8908 7772 8008 6170 6926 7548 9552 6434 6550 8984 7846 6286 6970 7824 7474 5800 5828 4250 4890 4010 5214 6360 3208 4010 5368 4192 4184 9140 8786 9194 8056 8178 8302 12372 9172 7198 10654 3-Methylhistamine 454 402 0 600 462 710 274 270 568 648 456 288 344 760 0 278 208 376 370 238 0 862 620 512 1778 1898 258 406 472 606 284 156 446 184 258 256 398 406 458 342 282 210 386 440 3-Methylindole 492 210 752 566 882 0 336 356 1134 1028 590 832 1616 1918 408 458 542 302 1360 1004 1682 2354 2654 2246 3782 2842 3346 3682 1292 1548 1336 1536 742 772 498 1002 838 1090 1196 948 272 446 1326 1290 3-Nitrotyrosine 2630 2836 1852 2364 1432 574 2940 3270 344 362 1320 0 488 324 1388 1540 1336 430 1858 2172 2508 2378 0 0 300 0 0 0 0 270 466 0 384 168 1316 0 0 714 0 472 0 566 602 356 3-Phenylbutyric acid 31892 31550 32960 31540 33334 30534 33674 30074 31770 31790 29496 30516 31420 31820 31842 30052 31048 32320 31676 30452 28620 31126 29770 31794 32014 30568 31500 30520 30336 31162 33244 30982 30186 32240 28548 33230 32658 30698 30820 30374 32434 31846 32762 31028 3a,6b,7b-Trihydroxy-5b-cholanoic acid 588 0 482 348 462 394 170 408 188 190 400 288 220 128 248 312 366 336 466 304 410 430 0 254 306 354 312 0 1396 270 300 982 318 338 226 272 256 316 268 476 320 378 174 1124 3b-Hydroxy-5-cholenoic acid 524 504 658 266 378 338 536 492 424 364 430 510 440 358 350 600 388 472 530 448 458 624 422 384 560 416 418 448 458 514 782 624 462 516 442 466 512 420 334 498 562 538 524 552 4-Guanidinobutanoic acid 1808 780 1620 1594 628 662 530 990 504 2684 760 2200 2532 516 2104 2606 660 906 2430 1886 714 2284 2888 0 3402 896 828 4002 0 738 0 1338 2530 2746 730 842 0 934 0 658 1080 1404 1214 0 5'-Methylthioadenosine 32654 30274 39544 39932 32558 36050 40706 40123 31146 30250 30720 33326 54458 56126 14212 13400 48224 46338 47320 43612 19638 19458 59990 51524 68038 65064 61450 69032 71054 67756 37806 41490 18664 18942 53218 52126 57098 57806 55490 54310 34936 34872 50660 49376 5-Aminolevulinic acid 994 878 1068 1346 836 824 822 872 542 438 754 884 1182 894 470 430 850 722 756 916 852 870 582 288 634 578 474 448 558 628 410 410 468 436 864 912 944 1166 888 1238 588 948 1042 954 5-Hydroxytryptophol 496 488 634 668 538 468 366 394 500 440 504 500 916 904 412 396 294 304 732 772 818 760 824 748 1124 1106 712 784 944 966 436 410 0 0 322 432 556 376 366 452 0 0 424 468 5-Methoxytryptophan 0 388 0 272 1104 1300 492 0 262 0 0 0 510 428 0 204 0 424 502 760 1272 0 0 248 838 876 486 564 562 0 0 0 0 140 420 334 0 328 392 506 0 616 458 426 5-Methoxytryptophol 492 362 316 288 510 502 444 246 498 344 452 520 290 332 170 470 442 476 262 392 524 570 0 262 0 256 442 654 500 400 296 368 314 146 272 370 434 254 390 312 202 0 370 258 5-Phenylvaleric acid 570 552 600 540 354 606 370 434 374 340 0 196 276 428 572 690 726 406 592 370 342 296 360 280 416 384 316 240 446 326 0 252 280 0 248 454 498 0 512 388 750 700 584 756 6-(Methylamino) purine 0 0 468 466 662 516 0 0 556 852 416 422 1022 916 0 0 160 0 484 484 0 0 776 686 530 436 852 728 838 720 456 550 438 550 0 0 374 300 0 330 0 0 422 400 7-Methylguanine 2698 5094 2026 2470 9854 0 3022 10080 618 6162 1002 544 10418 10192 602 246 6926 6156 9464 2378 17892 17282 1004 1350 1448 778 1956 1794 0 0 1518 0 2026 1892 10794 6812 5254 4210 4276 5026 1742 2282 532 0 7-Methylxanthine 11706 12408 14806 12728 10962 12598 6482 6160 10328 9388 10816 10128 17908 18136 2542 2556 9984 5916 12064 11636 6238 6206 11094 12214 8302 10040 10940 11880 7748 4414 9094 8858 5570 5398 10150 9714 11588 13350 13870 12604 5042 3744 14766 5520 8,11,14-Eicosatrienoic acid 662 502 516 394 472 510 524 416 504 540 712 494 622 542 648 670 620 450 500 454 534 826 518 504 360 588 556 482 534 610 844 582 542 452 448 516 680 566 590 584 452 390 512 472 Acetoin 62566 65432 39820 33966 47552 40706 46570 43920 37286 32618 32352 33388 43378 36918 45578 42098 31838 34942 37410 33898 36484 33570 32544 28896 39444 40960 31388 30360 45744 43260 40610 40736 29894 35880 31758 31832 30088 30554 32404 38956 35930 37552 34742 35670 Acetone 1128 1282 1612 880 1588 978 928 888 834 1682 1110 1308 1156 1306 1712 1912 938 1250 1612 1334 844 1324 1486 1544 1688 876 1324 1234 1124 1414 1354 808 1706 884 1462 958 1550 1270 1016 1724 946 984 990 1852 Acrylamide 206 236 226 372 0 288 446 490 302 560 496 306 434 346 348 328 152 362 194 320 354 282 444 384 416 550 928 586 0 576 628 260 334 166 294 148 428 318 350 342 532 564 326 416 Adenine 13786 13760 14762 16158 11768 12166 7984 9000 14052 13614 10336 9140 7118 6794 2528 3386 5850 5268 8158 8516 3978 3686 32108 29904 30246 31770 58862 63600 29328 30496 36204 34490 8654 8878 4654 4624 7370 4100 4378 4878 5168 4502 4490 3608 Adenosine 29242 27188 36926 34894 28380 28952 15008 14358 35060 34418 22454 21176 16556 14770 1856 1984 11226 11164 21822 20648 7554 6456 70746 74684 69114 73174 120610 128402 66120 65558 79208 74556 21398 23250 8624 9022 9614 9062 9108 10954 2350 2074 12204 10520 Adenosine monophosphate 674 776 1612 2508 30998 25720 30774 33554 26046 27742 4044 7790 19698 23758 9516 10302 32172 0 2430 3032 7408 6536 60244 58336 55170 56846 97328 98362 65064 58916 41094 48344 60812 59844 35436 30194 14198 14732 16636 18382 57324 60158 23266 23954 Adenylsuccinic acid 0 0 2750 2836 8360 7200 526 792 5732 3762 2748 2632 8772 9398 0 0 2146 1038 2954 2336 2592 2338 12154 11668 23164 19218 28056 27664 18250 10094 12842 11252 3342 3750 2824 3220 3064 5168 9532 10200 246 0 5964 3072 ADP 344 364 282 388 734 0 562 594 538 582 290 442 452 526 0 298 508 304 268 298 358 318 494 412 334 446 460 500 256 506 292 410 694 0 444 478 400 410 448 374 478 428 0 404 All-trans-retinoic acid 1224 1150 352 448 218 372 540 582 220 0 486 466 0 250 866 652 302 344 338 390 558 366 298 388 384 416 270 388 550 642 854 654 218 146 430 464 262 288 444 412 1082 1160 386 376 Alpha-hydroxyhippuric acid 362 316 212 476 732 1156 456 602 570 506 1056 964 516 472 878 758 418 458 148 0 282 0 826 582 792 800 1348 1154 1580 1474 992 808 1436 1116 0 148 0 250 1022 788 0 158 0 482 Aminoadipic acid 518 588 1216 1110 1178 924 468 422 1996 1890 1180 982 2814 2896 312 170 0 846 1418 1808 974 822 3624 3410 4984 4762 1996 2266 6758 5832 2222 2748 1194 1048 586 580 1188 1302 1450 922 424 358 2076 3350 Androstenedione 736 734 904 808 896 732 958 788 812 646 770 666 718 632 788 780 956 672 1184 742 684 882 704 700 780 808 828 898 818 846 854 1048 872 1186 780 850 918 768 664 980 848 902 928 880 Androsterone 41592 43604 42400 42920 42348 41438 43616 42148 41358 40572 40144 37552 41468 42034 41890 45964 40672 39544 41302 38204 38574 40240 41574 40618 39606 40750 41360 41178 43758 40862 42430 40718 40972 40938 42290 37580 41820 41374 0 45422 47666 39716 40752 39462 Aniline 456 536 558 296 208 376 718 580 164 0 348 228 652 586 290 332 434 332 710 326 376 748 672 534 670 872 618 590 634 596 402 324 178 0 552 474 694 780 548 632 0 250 620 564 Aspartame 1248 1486 1226 1338 1252 1336 798 1022 680 668 798 1276 1024 994 1866 1764 988 982 796 1012 5154 5150 574 524 1008 1338 450 812 668 588 324 450 766 330 1562 1174 1052 0 1230 1074 960 1024 1228 1004 Asymmetric dimethylarginine 1570 1472 1156 1562 1050 1074 1620 1592 752 682 1266 1222 1162 826 1548 1924 1130 1310 930 1036 1620 1552 678 756 962 826 914 794 932 1014 730 802 476 596 1308 1064 1372 1120 946 1106 1424 1700 1242 1072 Atenolol 1518 998 1326 644 0 468 890 1118 434 848 558 404 4022 5162 494 766 642 682 1484 2258 812 722 7418 6884 6478 6758 7068 7092 2920 3714 5758 4402 870 486 1386 730 1892 0 1772 1910 1366 1280 3772 2428 Benzaldehyde 4244 3928 4076 5626 8552 7972 2476 7882 5762 5654 9784 10268 9834 8014 9658 8638 10752 8666 8668 9440 9126 10062 6578 6816 7908 8592 4958 5156 7976 7046 7146 8600 7222 7166 9948 9942 8214 9024 8166 8020 9850 11216 12812 8582 Benzoic acid 3708 3812 1598 2320 1254 1220 1056 0 0 0 3222 3144 1572 2106 1222 1152 0 376 2350 2438 6484 7312 2318 2528 3036 2726 1688 1990 266 710 1666 1746 1678 1872 3216 3220 2080 3162 2678 3512 0 0 0 270 Beta-Alanine 1134 1452 1110 1338 1668 1370 1056 740 620 772 962 1318 1458 1258 594 676 1102 970 1056 1148 4106 4362 1010 874 1086 714 904 1156 638 636 880 774 500 680 1090 1228 1434 1170 2044 1994 1342 1124 1512 1206 Butanone 200 466 372 592 244 238 312 254 0 1070 280 392 218 404 392 294 264 324 0 346 418 0 460 272 296 630 0 378 0 276 590 528 1424 0 360 1272 658 358 0 454 370 572 448 336 Cis-Aconitic acid 838 756 460 422 192 300 464 720 498 286 604 588 406 0 0 348 302 0 230 452 0 224 562 384 0 0 0 0 0 192 378 302 0 158 352 208 382 256 0 270 126 0 0 276 Cortexolone 280 0 408 516 228 304 320 396 0 0 150 0 0 0 2152 2294 0 0 1380 1604 0 1354 0 0 364 344 482 480 0 630 304 318 0 0 0 0 0 286 0 0 0 0 0 242 Cortisol 0 648 708 734 782 1602 910 630 0 536 678 698 0 590 570 0 936 832 792 694 2670 2382 504 0 696 0 636 652 0 1042 0 696 962 932 822 648 556 664 0 488 1080 932 850 0 Creatine 714 758 1564 1514 0 1172 788 0 428 544 634 666 1544 0 0 0 1204 738 414 0 0 0 400 374 564 502 330 392 538 0 216 296 162 262 976 1042 718 828 510 572 1042 876 860 898 Creatinine 0 184 560 0 0 0 0 0 0 408 206 308 532 678 0 0 0 0 396 440 0 330 338 888 894 876 434 324 0 1010 408 380 482 0 688 0 820 494 0 0 0 214 524 480 Cyclic AMP 3860 2184 2476 2546 2874 2526 5268 0 826 0 2082 2614 0 1004 3524 2328 3794 3036 2114 2588 4002 4410 650 788 554 0 512 748 0 0 544 508 1462 1894 4604 4988 1784 2788 2980 2708 8712 8404 3144 2830 Cytidine 1692 1244 872 1072 1372 1316 324 578 536 954 934 582 828 938 0 0 0 0 0 1172 0 892 692 524 766 1358 472 380 1068 1088 406 470 1506 1630 268 0 996 1148 704 696 0 0 1426 1088 Cytidine monophosphate 398 5764 1860 1998 3646 3454 7712 8950 774 0 1458 1804 392 708 1432 1512 1874 1698 1206 1028 6784 4346 514 410 514 0 582 0 0 0 278 0 530 634 2412 2918 1604 1152 2192 2452 8748 9432 2412 2528 Cytosine 17366 18700 6688 6506 7036 5914 22272 21256 1384 1188 4718 4296 850 772 10846 12084 6398 4584 3862 3732 9482 8816 472 348 312 380 240 0 402 400 504 398 864 0 8338 6844 4370 3816 5114 5070 22020 21854 5578 5032 D-Arginine 852 734 770 834 0 642 530 586 0 0 712 752 1032 1006 540 0 588 568 480 0 4640 3508 566 454 2198 1912 320 0 472 374 420 0 704 554 0 298 0 812 0 884 1046 0 920 690 D-Serine 948 566 0 340 0 604 0 588 582 522 530 304 788 626 0 574 2424 502 942 528 1664 2394 274 178 340 298 0 366 284 0 266 284 382 238 1328 1692 1162 1168 1092 1528 1600 1218 0 954 Daidzein 798 610 288 350 0 0 378 496 0 0 0 0 730 528 222 250 0 0 0 0 0 172 212 256 224 302 0 0 0 0 0 0 0 0 0 0 312 438 0 0 438 416 268 0 DCMP 0 138 506 612 442 560 0 474 592 854 598 600 758 600 0 0 440 198 626 592 0 0 564 452 0 0 888 702 0 0 426 448 394 0 182 0 582 548 320 508 0 0 516 344 Deoxyadenosine 0 0 468 202 298 0 0 0 592 718 0 0 0 382 312 246 414 460 0 0 0 0 1138 920 2380 0 2096 2542 2622 0 1564 1324 0 404 0 0 0 0 168 376 232 232 0 0 Deoxyadenosine monophosphate 744 558 246 0 586 522 534 690 330 346 524 492 424 648 702 764 306 466 518 218 472 314 482 0 314 330 582 484 424 620 508 744 394 544 0 0 266 0 816 570 684 514 212 0 Deoxycytidine 1550 1186 2128 1746 1302 1504 2126 1488 880 912 1802 1462 1348 1108 2198 1546 2494 1836 1916 1616 2116 2108 918 898 1372 1474 1356 1252 1138 1234 704 1312 872 962 2152 1426 1852 1570 1230 1530 1382 1414 1104 1124 Deoxyinosine 660 608 508 890 404 642 0 524 386 0 372 0 0 364 478 384 544 342 418 434 486 494 0 0 0 202 0 0 0 0 0 0 0 0 360 556 540 638 520 486 402 328 410 484 DGTP 552 572 474 0 610 574 530 462 476 518 464 492 436 534 544 544 526 450 516 400 564 458 470 384 486 534 406 416 422 406 512 542 428 368 432 460 364 474 416 432 442 396 512 478 Diacetyl 22754 18768 13584 15116 15090 16328 18012 16528 13204 13166 14056 12994 15104 15328 16706 17222 15532 14614 15614 15580 15322 15688 14318 12292 16424 16338 13314 14286 16406 19894 14926 15712 14574 13912 16596 16136 14354 12310 15748 14774 17484 17564 17338 16230 Digoxin 1840 1602 1500 1402 1268 1652 960 1424 906 1176 1030 820 1032 934 1122 1500 1130 902 998 918 654 850 0 658 1088 1100 960 1048 904 840 662 726 814 806 724 628 378 848 844 1074 982 0 0 712 DL-2-aminooctanoic acid 6538 6450 11996 14230 7736 7560 3284 3746 4242 3928 6322 6816 8876 10184 4640 4368 8256 8852 6262 6168 6600 5732 7892 7220 6102 6686 6488 6488 4618 0 6484 6232 4026 3966 9058 9484 14104 12716 12184 14168 15162 14718 10436 10294 Elaidic acid 434 348 304 352 388 380 360 300 278 392 442 362 356 330 312 276 394 262 460 550 446 438 380 392 376 408 346 488 474 502 420 432 416 516 432 486 506 230 408 298 394 388 370 248 Epicatechin 816 880 0 0 968 632 348 778 456 472 632 764 0 0 804 534 762 634 566 354 0 290 506 0 348 526 0 196 474 0 418 418 336 590 0 0 0 0 0 368 232 196 0 186 Estriol 676 778 272 202 980 894 348 434 600 560 498 556 330 302 336 326 606 444 356 314 354 282 0 0 480 360 276 0 742 594 388 320 496 352 0 0 0 0 892 664 192 560 0 0 Ethanolamine 450 500 448 364 282 420 418 286 460 456 210 410 646 438 294 340 310 396 474 586 0 472 346 280 430 478 404 324 422 842 576 510 476 462 546 280 344 532 526 612 0 502 398 588 Flavin mononucleotide 0 0 0 0 248 198 160 0 404 224 0 0 334 194 248 266 0 168 0 0 0 0 390 382 586 724 422 438 460 526 376 374 440 226 306 258 356 286 0 0 0 354 284 0 Galactitol 1434 0 0 0 770 0 500 516 0 0 1316 1718 0 410 0 598 480 0 1372 1302 1224 1386 356 1046 476 1460 0 0 0 212 908 958 786 384 0 0 0 0 730 0 0 330 0 0 Glucaric acid 512 472 592 522 552 554 372 536 500 506 642 564 690 352 464 446 378 304 386 458 276 418 392 320 232 342 376 202 264 226 406 278 138 118 372 262 394 396 470 474 416 462 0 348 Glucosamine 2372 2430 876 1076 516 652 1356 1510 364 406 952 658 370 466 1090 1062 578 650 562 632 914 730 576 606 692 638 436 0 344 380 306 284 198 0 1038 796 744 1108 782 1008 1734 1684 580 422 Glutathione 11786 12912 42706 50972 44792 46518 32916 38534 29520 32350 32460 35616 55084 58034 3304 3152 86120 68022 45920 49968 35522 26832 16446 14572 5528 5820 18340 21560 11342 12534 10418 11154 9706 10644 58994 31846 73674 76978 48850 50070 14740 13928 50608 55528 Glycerophosphocholine 7316 6126 8646 9124 11716 11944 8602 7450 8428 7930 8244 8662 19520 20016 3796 4272 17634 19076 12810 12020 8460 9348 11626 13764 14558 16448 18074 17466 14026 14052 7760 7408 4082 4000 8068 10180 12762 11682 14876 13936 6956 7244 14114 13378 Glycocholic acid 548 678 728 814 762 752 0 882 436 918 810 898 792 716 866 0 732 650 1130 888 1062 756 800 488 678 0 0 500 0 440 706 378 608 0 0 942 0 0 964 0 612 304 834 532 Guanosine 47052 44368 33894 36450 14720 13280 31476 25200 3754 3132 19798 19738 17598 18310 8340 10442 29250 6428 34898 34680 28062 32326 5178 5244 4642 4178 6078 5086 2068 1698 4824 3828 4370 4794 23648 23216 21996 24908 21842 22010 20516 7658 13482 5852 Guanosine 5'-diphosphate 0 0 308 202 0 454 228 204 286 326 412 434 434 0 0 0 464 0 494 502 348 354 410 382 638 532 722 484 294 398 430 538 460 264 446 506 0 450 390 644 118 0 0 420 Guanosine monophosphate 4548 3550 6390 8864 17926 20744 17592 20198 21368 21062 14174 18858 13466 17176 7074 5222 20014 1714 11410 13382 11440 10890 21102 20778 15700 17384 18020 16238 17010 14074 15024 18900 13268 16142 20530 24088 17420 18364 19742 20942 15622 17078 11798 0 Hippuric acid 732 548 648 574 476 340 350 504 216 314 322 502 492 566 0 0 308 332 0 162 0 0 0 0 0 0 0 0 0 0 0 0 0 172 0 0 274 256 176 252 706 470 0 250 Histamine 402 432 388 486 450 566 222 0 444 404 432 648 706 364 0 152 202 0 264 496 1234 1096 280 548 1414 1404 274 338 192 290 0 0 316 290 0 0 374 0 272 396 144 0 326 282 Homocitrulline 0 362 744 358 970 1014 724 622 0 764 722 478 662 742 926 0 760 802 1044 532 716 746 438 224 966 622 970 840 950 1096 704 784 560 570 582 662 624 534 946 754 0 492 666 244 Hydrocinnamic acid 566 416 296 470 742 848 456 472 424 308 158 228 248 0 530 400 886 798 676 380 132 412 348 268 0 0 206 0 356 186 296 220 0 468 548 228 396 0 0 320 816 786 362 376 Hydroxyoctanoic acid 1128 878 776 874 782 1068 886 986 902 686 868 748 882 932 788 756 650 974 804 774 766 878 514 970 850 840 788 840 712 750 1108 918 932 886 912 754 896 830 682 750 980 896 744 740 Hypoxanthine 209980 207758 203156 205002 157070 138914 125842 124198 101118 81536 174520 162996 223322 230118 62790 66990 167132 92562 200464 205998 169290 156736 131108 134846 163696 154368 124800 130048 77902 63062 115220 119456 95266 99170 204438 207032 194718 196636 190396 207380 121934 69302 152344 84106 Ibuprofen 432 502 242 332 482 456 288 320 298 442 470 506 270 540 494 372 470 486 436 516 368 386 334 378 376 426 524 466 610 568 464 568 498 700 494 486 374 406 662 522 456 474 292 346 Indole 1222 1068 1718 1238 1470 0 1514 1224 0 796 1230 1374 1842 1206 1776 2064 1342 1092 1654 1586 2900 3548 1244 1270 1298 1406 924 858 824 0 938 782 700 382 1778 1630 1806 1450 1236 1114 1594 1782 1356 1472 Indole-3-carbinol 740 752 404 432 628 1016 588 726 0 758 682 764 412 690 0 806 852 540 524 476 1456 1276 442 562 776 752 802 630 978 1228 740 604 648 684 224 534 554 482 694 0 468 594 688 458 Indoleacrylic acid 446 556 458 580 390 246 630 598 170 0 262 0 426 398 826 630 600 866 490 406 1502 1238 0 388 428 460 230 190 0 422 0 162 0 0 644 836 876 556 358 374 1576 1196 456 404 Inosine 83458 79570 75944 74642 62144 48756 43594 38892 32514 24610 62330 58390 88564 85168 18342 18968 55666 27616 77062 77024 64168 61266 48218 47816 58358 55630 46378 45874 20242 16342 37534 40896 28280 30266 81930 80374 73560 72540 77318 80078 41680 16680 55894 26628 Isocaproic acid 3390 3198 2474 2260 2868 2216 2530 2906 2416 1946 2206 2674 2330 2264 2804 2916 2320 2736 2784 2628 2318 2354 2030 2014 3236 2884 2358 2182 3262 2314 2304 2622 2058 2560 2210 2252 2036 2002 2410 2290 2666 2726 2220 2556 Isopropyl alcohol 1078 0 1056 1038 0 1386 1056 0 1360 0 1244 1108 1202 926 1480 1116 992 1108 1232 1028 1138 1430 1078 1010 0 1184 1004 0 1116 960 952 1004 1184 0 1524 1184 1188 1030 1030 916 1328 1432 1402 0 Isovalerylcarnitine 13994 13722 15756 15140 8380 8074 11228 11890 10066 8170 11368 11276 21592 18798 9892 10634 9318 8890 12232 11780 10614 12078 15672 14092 13418 13350 13762 12716 12714 11384 6874 6788 12560 12188 11024 11432 15562 13088 8948 9668 12528 11944 14310 13660 Isovalerylglycine 3500 2950 2144 2584 2432 2534 3496 3460 1660 1322 2800 2632 1216 1446 2698 3102 2726 2880 3024 3588 1954 2094 1382 1228 0 1114 1040 1098 0 2044 1660 1322 1802 1720 2114 2092 1498 1492 1540 1990 2032 2592 1446 1484 L(-)-Nicotine pestanal 616 510 1004 878 712 982 830 838 592 1052 900 862 1542 1526 358 296 938 1116 1074 1158 790 700 1270 1556 3602 3148 1440 1932 3878 3564 1418 1214 506 432 1630 1544 1290 1218 1480 1220 358 478 1492 1386 L-Acetylcarnitine 127154 127284 94044 101022 93528 95370 131282 136444 126928 127874 96154 105348 133310 154980 105296 90878 116488 125768 92722 93990 118886 109138 105074 84664 74460 70566 78242 82268 105926 29954 72514 76824 71096 75422 152140 145182 133856 123206 122366 130036 189050 135254 135812 152460 L-Alanine 522 1030 0 306 454 452 0 738 402 270 452 376 604 0 702 460 668 416 438 424 1530 1538 374 230 342 0 0 284 0 198 0 328 340 278 526 718 534 642 388 0 1306 1104 404 364 L-Aspartic acid 804 646 774 828 602 528 624 804 334 1028 684 532 656 888 596 0 696 526 718 636 942 708 610 788 990 970 716 806 194 688 636 620 0 750 758 0 266 0 914 576 0 0 586 440 L-Aspartyl-L-phenylalanine 1182 1610 932 848 940 822 1386 1052 834 584 966 862 1144 1522 846 832 1112 1296 1236 1464 4382 4692 948 1008 2612 3266 946 1058 1618 674 1004 690 656 982 1268 1374 1782 1250 1620 1504 1436 1512 1098 1264 L-Carnitine 8038 7500 10994 10780 6790 6144 7838 8796 8464 7984 9072 8040 7820 8516 4456 4362 6322 5840 6036 5598 5426 6356 4320 4472 5190 4752 5042 4964 4862 5550 4528 4630 3166 3096 5908 5964 7624 7004 5816 6732 5946 6284 7634 6682 L-Fucose 1436 902 1340 1194 980 922 1124 998 1062 852 1084 1012 904 652 852 892 1330 922 956 822 1138 800 724 680 774 600 606 616 970 894 1642 1576 862 684 866 616 746 0 0 732 990 1364 598 648 L-Glutamic acid 3694 3336 4728 3916 2944 4280 3552 3384 2984 2564 3736 3746 4862 5638 2500 2166 5922 4222 2760 3304 3012 2936 3586 2270 2180 1986 3028 2712 2994 3066 1332 1264 656 1278 2250 2488 1980 2640 2232 3072 2402 3152 1774 1352 L-Isoleucine 2940 2180 3496 4328 2504 3836 5196 7134 1400 2450 3022 2714 2448 3606 6444 5044 5592 1306 3292 3092 3890 5060 2730 1724 2952 2818 1376 1522 2560 2470 1814 1396 1374 1278 4576 3904 4368 4054 3818 3580 7980 7580 3458 2232 L-Kynurenine 506 434 842 808 462 550 614 600 0 0 598 0 558 578 506 0 354 0 0 0 826 1026 650 324 616 506 0 0 500 0 0 248 0 204 0 456 596 0 0 386 438 0 798 0 L-Leucine 13062 10764 6978 6038 3644 1670 1864 1542 0 318 6408 7762 5576 5478 2176 2238 2940 0 7302 7240 14946 13990 4170 3592 5726 6268 2984 2428 1368 0 2714 3568 1900 1570 7172 7326 5210 5018 4876 4398 3322 2540 2490 1368 L-Malic acid 6160 5352 3892 3986 1852 2156 4020 3354 880 686 2308 2328 1964 2534 1656 1598 2706 1510 4044 3588 3392 2848 872 832 886 1020 866 708 690 590 726 740 1232 874 2594 2838 2832 2520 2134 2280 2258 1938 1488 1226 L-Methionine 2928 3108 2000 2236 1896 1572 3378 2502 1738 1406 1748 1908 2094 2160 2244 2662 2448 3424 1984 1420 4468 2954 1070 1020 1052 1292 0 934 1112 1958 814 770 656 832 2994 2638 2510 3130 2092 2320 3248 3048 2116 2570 L-Norleucine 1712 1780 798 1002 844 348 848 898 578 608 746 922 734 648 832 1030 934 838 582 580 692 726 748 598 656 816 556 928 740 712 924 502 564 814 880 924 724 880 1018 732 940 1110 630 620 L-Phenylalanine 25064 24614 20106 19948 18218 17308 21204 22530 11630 11266 19510 19824 21900 25966 33788 34182 22628 22288 25948 25338 42614 41234 16858 19146 23590 21730 15036 14444 19538 17950 10150 9602 6604 6562 26970 25262 21558 20892 21256 18674 27672 24568 17602 17298 L-Proline 7122 6386 7084 8944 9512 10018 8596 8696 10128 10454 10014 11044 12784 11822 4730 5038 10094 10282 12286 11458 10836 8710 11998 12536 11480 11238 11040 11784 10646 9582 9634 11232 6874 7260 9630 10018 12444 11440 9450 10678 5902 7260 10462 10008 L-Valine 1414 1652 2116 1882 1482 1464 1798 1370 950 1052 1590 1292 1832 1654 1480 1858 2462 2140 1618 1376 3494 3382 930 1106 1594 1744 878 1252 2212 1680 816 720 542 596 2084 2170 2614 2386 1700 1770 2960 3386 1830 1778 Leucinic acid 640 490 0 268 428 434 410 258 338 432 434 580 560 514 0 746 516 566 428 0 618 322 490 0 576 0 0 648 534 558 594 726 502 484 528 426 0 422 404 648 332 336 538 328 m-Coumaric acid 9218 9178 6750 4834 2092 2102 1844 1898 1062 0 6024 7020 4952 5310 1616 2136 1102 1064 4632 5450 17794 15416 5762 4674 7822 6740 3480 3468 0 700 3568 4472 2734 2852 6776 6994 4586 5158 6720 3926 0 1456 0 622 Maltitol 14018 11786 11016 12422 13482 13268 10638 9778 9396 8710 9258 10618 7464 7746 7912 8346 15006 9850 7292 6768 8030 8578 6372 6126 4968 2898 4820 4266 11286 14332 4596 4822 7382 7312 5936 5422 5126 6060 4260 5280 5906 5590 3570 3384 Medroxyprogesterone 882 1562 704 742 1140 834 776 914 650 670 890 772 860 752 612 880 1084 730 1130 822 1052 974 1106 736 994 1002 972 1110 1140 768 1058 898 1060 1002 898 726 738 840 1192 1112 786 1028 1062 886 Melatonin 768 828 1006 960 1220 1232 628 710 1670 1996 1106 1216 994 1098 738 940 810 540 924 662 0 596 1310 1132 1582 1450 1002 1080 1630 1686 1026 1332 1216 1054 658 896 898 798 856 982 606 534 874 868 Methylglutaric acid 852 780 632 780 1438 1466 656 680 768 750 550 492 428 458 620 684 1402 1634 704 630 514 458 502 432 460 366 836 620 608 620 538 560 684 870 444 656 456 896 570 498 1382 1290 1160 752 Methylmalonic acid 370 462 348 384 360 308 470 422 114 214 346 180 434 406 366 236 504 424 420 320 228 216 492 384 586 0 512 528 610 442 444 500 0 174 364 576 412 678 462 706 440 402 456 330 Methylsuccinic acid 632 674 744 642 588 552 264 212 346 394 560 580 714 712 366 0 366 488 560 566 458 472 526 494 604 666 506 542 480 452 356 414 452 402 616 618 780 444 460 0 410 320 398 242 Metoprolol 1452 900 932 828 790 682 1228 1176 636 590 510 468 476 504 972 1012 500 534 660 756 438 604 584 472 878 888 756 512 484 722 388 780 444 488 776 500 410 438 306 292 916 866 682 768 N,N-Dimethylformamide 558 334 554 584 0 354 364 274 210 0 502 456 456 478 188 354 296 160 500 386 534 370 654 420 770 802 412 312 312 262 500 520 358 374 468 0 384 438 616 0 164 152 302 0 N-Acetyl-L-alanine 2516 2342 2398 2454 2176 2052 2338 2442 2376 2344 2850 1976 2078 1836 2476 2376 3376 2600 2098 2472 1910 1838 1748 0 2186 1672 1932 2124 2846 2648 400 1594 2086 2164 1826 1638 2138 2458 2228 2078 2328 2122 1710 2196 N-Acetyl-L-phenylalanine 316 246 412 294 380 630 130 248 584 684 380 420 492 404 128 0 346 308 330 404 238 410 464 420 712 560 574 524 966 830 502 468 294 394 228 174 358 502 324 298 0 0 400 394 N-Acetylglutamic acid 1024 1014 730 830 1070 1304 1090 0 0 424 810 0 0 964 616 0 0 0 1184 744 0 0 720 864 506 620 624 0 274 212 528 296 440 0 0 668 1130 0 1164 1058 432 458 192 360 N-Acetyllactosamine 0 0 0 578 0 406 0 0 908 742 536 0 0 0 0 0 0 0 378 0 0 0 1356 1672 3166 3180 2916 3000 3166 3434 1498 1240 328 624 0 0 0 0 0 0 0 0 0 0 N-Acetylneuraminic acid 0 302 278 0 300 310 454 0 184 364 364 438 218 0 354 394 512 254 242 430 444 360 372 0 640 422 0 526 448 458 564 0 418 732 700 436 376 476 436 260 488 366 444 326 N-Acetylserotonin 1586 2212 1998 2208 1868 1526 1942 1958 1980 1778 1506 1214 2434 1810 1996 2008 1850 1926 1698 1854 1800 1556 1936 2090 1688 1532 1424 1546 1462 1478 2352 1738 1816 1558 2118 2126 2060 1772 1172 1626 2274 1740 1984 2052 N-Methyl-a-aminoisobutyric acid 378 316 206 444 458 354 364 318 440 236 332 494 340 594 240 404 276 0 354 244 1564 1666 264 356 1012 876 292 356 218 128 504 262 334 434 532 376 434 480 350 366 624 448 428 468 N-Methyl-D-aspartic acid 8576 7776 6680 7612 6306 7062 5180 5906 6990 6034 5530 5110 3062 3116 1974 2150 3358 3100 4984 4998 7374 3628 12532 11828 19408 20718 22572 22690 23200 20688 14122 14180 3586 3166 2284 3606 4794 2750 2712 3484 3028 2152 3126 2672 N-Methylnicotinamide 850 802 722 642 566 1500 924 880 1068 0 1038 850 1138 1450 690 542 770 766 906 858 840 624 1556 1858 0 1272 1242 1254 668 1104 686 794 716 680 0 0 732 678 1146 1318 0 0 1712 1042 N1-Acetylspermine 536 570 354 186 0 0 634 394 0 0 418 410 338 0 434 0 590 596 354 276 504 536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554 548 0 264 N6-Acetyl-L-lysine 390 568 400 400 414 218 422 408 374 570 438 346 336 502 560 652 524 446 574 378 384 314 400 414 542 372 242 492 430 476 478 386 376 276 474 496 210 474 328 502 196 528 280 274 NADPH 0 880 736 498 354 0 640 660 708 568 934 406 1956 692 684 0 0 0 1256 454 0 0 710 756 770 506 816 760 778 626 892 596 0 306 632 570 916 798 974 0 0 0 1182 1146 Naringenin 434 424 0 338 656 738 250 0 252 378 0 268 408 534 564 616 430 168 298 296 502 282 558 656 360 414 628 642 118 322 546 572 666 658 310 400 262 300 346 356 264 390 202 290 Niacinamide 964 796 1390 762 482 438 2420 1970 246 438 1322 1134 2460 2540 1990 1282 1830 1730 1682 1436 0 916 358 306 378 184 440 366 430 482 346 548 378 372 696 994 1238 1240 2294 1746 516 382 0 1080 Normetanephrine 1532 1698 2410 2050 1904 0 0 0 0 744 1358 0 2164 2126 1260 920 0 1710 1776 0 2290 2464 1616 730 1590 0 0 0 0 0 1072 0 0 830 2188 1940 1940 1958 1824 1840 1684 2156 2668 2682 Nutriacholic acid 484 602 440 368 448 324 522 630 382 368 356 496 422 552 458 386 358 496 414 318 432 478 516 518 426 268 406 392 428 412 334 428 344 262 446 490 580 390 558 292 672 432 432 550 O-Phosphoethanolamine 374 290 322 528 332 560 360 324 236 360 276 278 412 458 354 348 252 0 524 180 454 264 322 276 438 190 274 300 348 300 380 134 438 158 226 286 204 248 260 422 300 554 220 274 o-Tyrosine 18964 18592 6630 3872 1958 3046 2366 1870 1402 252 10364 13150 4204 3248 1862 2060 1632 718 8032 8272 23526 24860 7298 7232 10492 9640 4368 2280 346 782 5286 5022 2788 4924 7624 6406 4508 6206 4450 4278 1796 660 1432 332 Oleic acid 0 550 376 0 440 0 338 0 570 508 410 406 540 494 0 0 442 460 0 382 456 370 438 266 672 0 194 332 0 608 606 648 284 428 430 454 522 648 330 458 722 592 392 398 p-Octopamine 330 336 548 588 484 428 432 300 340 354 230 446 0 572 410 340 358 558 384 422 550 352 518 350 594 508 340 490 560 656 502 280 384 432 456 416 290 370 578 596 430 178 0 288 Pantothenic acid 368 454 442 460 446 244 372 434 382 228 400 384 420 286 522 350 320 450 368 316 312 496 400 394 268 644 558 358 750 0 510 442 400 464 324 342 266 362 298 372 390 320 422 440 PC(16:0/16:0) 8098 8150 9352 9342 7308 8130 7522 8912 8514 8220 7892 8880 8228 8178 7104 6264 4638 4398 4562 4648 5806 7430 10382 13174 11184 11344 13000 14522 12664 12158 12620 13332 14096 13724 0 14582 15298 16456 13528 13844 11316 10642 10876 10002 PC(18:1(9Z)/18:1(9Z)) 2738 2174 2254 2234 2838 2726 2698 3082 3046 2948 2738 2824 2146 2008 2110 2226 2484 1202 1544 1556 1394 1218 1748 2148 1654 2408 2324 2666 2498 2110 2686 2350 2470 2540 2204 2022 2720 2370 2184 2428 1896 2240 1664 2026 Perillic acid 3068 3046 2590 2122 3614 2560 2486 2680 2364 2514 2434 1972 2656 2076 2412 2264 2954 2624 2618 2238 2476 2450 2392 2988 2648 2576 2300 2632 2644 2810 1946 2478 2706 2434 2152 2542 2248 2550 2806 2620 2566 2486 2292 2472 Phenol 950 1598 2296 2162 2054 2006 1624 1930 2046 2136 1812 1826 2172 2204 2166 2180 2238 3152 2412 2784 2850 2640 2010 2304 2326 2476 0 2370 2488 2540 2772 2714 2336 2642 2842 3166 2772 2300 2682 3008 3200 3730 2786 3388 Phenylacetaldehyde 280 246 326 234 198 366 362 180 216 594 330 178 188 260 296 302 236 390 450 370 356 484 366 318 312 276 308 360 578 514 270 208 290 362 384 416 476 268 194 340 1206 1034 344 610 Phenylacetic acid 564 402 498 666 204 348 486 436 454 462 250 394 716 392 480 544 0 0 496 392 386 452 322 554 494 534 366 390 624 446 440 374 364 382 620 452 460 266 312 300 218 470 596 488 Phenylacetylglycine 1324 1224 1768 2320 1418 1542 970 760 2260 2370 2342 2140 2294 2430 1418 1260 1066 0 1376 1374 2230 2140 3038 3170 5698 5942 3660 3134 2482 1726 2764 2572 1574 1712 1046 1582 1840 1764 1766 1582 842 736 1952 1000 Phenylpropanolamine 486 674 324 400 806 558 582 670 432 434 352 470 668 374 412 302 494 494 448 388 464 386 496 242 462 478 330 526 536 688 360 572 408 400 512 298 466 294 354 422 514 430 494 366 Phosphoric acid 344 402 368 354 300 260 264 424 404 296 458 452 328 546 378 312 388 480 318 350 382 258 624 352 304 264 334 314 414 400 410 294 310 296 214 290 580 328 366 426 394 168 254 214 Pipecolic acid 2966 2610 5516 4850 5004 4014 3592 3204 3506 3890 4148 4416 4506 4630 2624 2398 4938 3604 5566 4328 2988 3170 5050 5046 4286 5384 4544 3676 4090 4304 4384 4750 3184 2432 4116 4116 4728 5028 4478 3808 3356 2914 3866 4224 Pregnenolone 8340 7606 7444 6004 6792 6906 6560 6752 6638 5580 6596 6888 6864 6302 6912 7108 5790 7222 7328 7378 7932 6282 6196 6248 6988 7342 6502 6506 7486 7112 6774 7156 6548 6134 6418 7032 6344 6498 7772 5806 8350 7362 7012 7280 Pregnenolone sulfate 500 0 0 296 558 514 394 284 414 294 620 222 0 404 454 474 490 464 386 346 212 268 0 220 466 266 514 320 498 430 516 0 288 196 336 252 288 332 506 0 386 416 322 296 Pterin 10800 11336 11880 12148 7842 7626 12166 10500 3184 2558 6546 7070 6396 7186 4072 3480 8048 5482 11362 9738 7876 8160 4310 3130 3586 3262 3106 3172 2924 3300 1988 2070 1924 2424 8136 8336 7488 6802 9148 7806 7500 6250 8684 7452 Putrescine 438 378 614 640 558 670 428 310 604 434 0 448 398 412 326 130 392 446 0 196 276 0 0 0 214 392 256 316 318 238 212 342 0 0 432 358 312 0 322 320 242 232 438 332 Pyridine 3250 3582 4000 4450 6368 6060 7662 6714 5488 4960 3678 4022 8758 5898 2418 2856 10342 12890 4380 4262 5334 5648 2658 1532 2388 2748 2566 2000 4072 3422 1138 1568 1604 1974 6230 5844 7236 6994 8552 6570 9722 7706 8814 10142 Pyridoxine 1084 1272 2014 2256 1444 1812 832 1320 1268 1242 1606 1558 1578 1364 768 564 0 920 1282 1372 0 834 1430 854 278 0 1224 1416 586 1128 1080 232 0 0 844 228 1484 1450 1320 1108 0 0 938 1082 Pyrocatechol 500 424 276 236 468 572 442 296 332 380 0 306 0 0 294 162 566 606 220 306 186 0 0 0 130 0 212 0 220 0 232 0 0 210 178 0 214 236 0 290 600 494 558 0 Pyroglutamic acid 0 6020 9486 9056 2498 1340 1474 392 0 0 4990 3258 9306 7738 1904 1760 3016 360 0 0 0 0 7976 9518 4712 4630 5770 7748 1452 0 3326 5222 0 2964 8668 9780 5032 4218 6466 5898 1486 1444 0 0 Pyrrolidonecarboxylic acid 1642 1496 4754 4330 2772 3188 3830 3884 1590 2028 2838 3112 4948 4636 1402 1340 4648 3122 6068 5188 3568 3302 2228 2030 8366 9138 1980 2504 2062 1976 1738 1592 1238 1610 6644 6496 8722 8396 3628 4024 3516 3872 4724 4436 Pyruvaldehyde 2722 2700 3298 2686 3108 3460 2948 3448 3044 2692 3368 3458 3178 2708 3270 3078 3402 2946 3108 2766 3068 2636 2998 2806 3418 2566 2922 2462 2772 3456 3600 2660 3246 3308 2818 3082 2824 3156 2600 3696 2390 2716 3514 2898 Quinic acid 562 534 522 388 516 460 554 240 194 0 674 665 422 638 216 324 402 238 722 646 390 562 208 0 442 378 436 0 442 0 166 260 414 368 304 430 272 288 700 562 0 0 304 226 Riboflavin 3278 3120 5388 5014 2986 3024 3464 2836 2550 2608 3564 3418 3432 3742 1550 2080 3540 3688 4016 4538 2672 2816 1402 1400 3642 3326 1420 1500 2600 3074 1332 1612 888 1270 4306 4964 7122 5716 2386 3610 7470 5732 4106 3514 Saccharopine 518 404 618 340 406 492 436 552 462 384 526 452 450 534 530 374 374 450 494 518 608 754 478 410 504 766 634 454 650 488 466 550 274 406 466 316 474 414 632 442 512 442 586 536 Salbutamol 798 386 0 0 528 382 196 192 276 270 316 268 306 0 198 252 208 302 284 0 0 0 332 0 440 0 0 248 1194 1278 196 288 232 306 160 158 218 210 162 420 0 200 320 270 Sebacic acid 8196 6576 4578 4698 5288 4890 4680 5564 6106 4562 4994 4656 5956 5480 6370 6056 4474 5730 4744 5540 6620 5862 4618 4428 5958 6164 5124 4318 5738 7028 5126 4544 4846 5010 5166 5008 5526 4802 4864 5488 6882 5862 5926 5226 Sorbitol 614 354 0 178 0 0 238 0 0 0 390 0 0 742 458 406 286 0 500 674 1282 1162 458 418 686 388 274 0 0 0 374 430 0 388 460 486 592 642 626 0 796 672 586 0 Spermine 25660 26268 12632 12256 6432 7330 15000 16864 2218 2060 6966 7904 1478 1856 9058 9480 13738 12104 7290 8968 8478 9676 352 0 0 0 216 368 0 460 396 454 612 604 7036 6926 2320 2992 1748 1818 22982 22772 1142 1190 Sphinganine 99194 98442 85020 85796 50586 50262 69746 72038 91642 84918 45792 43026 38134 23344 0 70870 1152 0 55336 54628 32918 33596 31688 33038 37736 35610 33084 33220 36008 33126 37006 39864 25606 28706 41236 44686 38960 33474 32154 33664 29982 24318 62360 0 Sphingosine 4012 3166 2580 2388 1484 1532 2324 2530 2778 2328 1538 1880 1970 2086 2786 2836 0 1006 2620 2580 6098 5596 1810 1536 5634 5278 2338 2006 2722 2792 2352 2784 2782 2268 2790 2936 2540 2000 2044 2204 2578 2882 3060 2638 Stearic acid 694 0 0 0 0 860 0 1210 1336 1190 0 0 930 0 0 1096 1126 1030 0 0 1074 0 994 0 0 884 962 926 1078 0 0 852 0 888 0 894 0 792 678 692 814 0 0 1074 Succinic acid semialdehyde 0 0 254 0 294 520 176 160 0 0 242 384 450 314 406 0 384 260 610 456 398 334 226 328 440 436 370 522 606 514 482 348 0 226 404 330 350 428 608 328 0 0 438 0 Succinylacetone 0 230 410 274 326 824 0 360 360 296 0 278 338 462 126 502 0 0 466 1110 542 628 646 1036 0 480 0 642 1000 660 886 852 320 548 502 630 328 0 0 728 648 838 306 0 Sulfolithocholic acid 3200 2510 1980 2820 0 0 0 0 0 0 0 0 2106 0 2454 2094 0 0 2074 0 0 1912 0 1684 2554 0 1992 0 0 2002 1426 2192 1586 1640 2020 0 1474 0 0 1650 0 1778 0 2182 Taurodeoxycholic acid 1124 0 0 770 760 766 994 788 0 554 0 698 854 910 0 0 980 0 780 698 622 818 538 690 542 1052 580 822 804 478 822 0 778 760 726 0 0 468 662 614 704 0 664 634 Testosterone 746 460 270 326 634 514 476 398 376 360 504 480 316 376 576 526 298 610 362 440 424 270 472 260 518 438 672 398 840 856 440 344 546 488 284 250 120 266 494 482 334 342 256 266 Thiamine 518 176 270 188 222 256 386 316 274 210 224 232 388 422 130 354 276 384 206 488 0 506 720 506 574 548 800 670 624 598 902 620 574 522 484 554 596 608 450 434 674 0 830 654 Thymine 730 544 622 752 378 556 508 488 446 344 386 584 362 270 700 394 572 460 478 240 544 386 296 0 176 0 0 282 196 354 0 382 256 0 598 632 364 412 534 578 530 566 578 384 Thymol 0 348 282 172 0 362 0 266 294 404 976 0 554 516 528 576 516 0 384 354 0 0 0 378 0 368 0 554 0 886 670 720 400 0 0 0 0 334 0 466 402 292 290 320 Tiglylglycine 398 376 204 264 498 328 274 252 326 344 386 458 526 250 478 294 418 340 332 250 242 192 300 252 418 480 414 318 768 638 408 414 0 412 392 392 498 354 0 498 372 392 240 354 Tolnaftate 738 726 314 302 932 916 240 486 810 980 1006 820 550 532 672 744 892 778 352 276 394 0 368 444 652 604 818 638 1290 1242 780 600 1074 1020 0 0 304 274 0 0 0 528 0 0 Traumatic acid 1524 0 520 388 1838 1786 386 390 766 648 768 688 308 364 242 0 818 652 204 324 534 592 0 386 426 470 226 0 676 548 400 280 664 780 0 0 0 0 920 742 458 0 0 0 Triamterene 0 0 0 468 0 514 0 0 0 246 478 0 552 0 0 0 0 440 0 0 794 712 598 562 1202 1054 734 844 826 532 810 420 0 0 250 426 0 0 564 540 0 0 486 492 Triethylamine 1172 1436 1026 1652 2634 2258 1814 1882 4418 4320 1606 2482 1810 2150 992 822 1194 0 1384 1834 1956 1788 1584 1298 6702 7188 1386 1568 7346 8138 1760 1658 2544 2748 2840 3018 3778 3102 3422 3316 822 0 1796 2696 Trimethylamine 14652 13378 11390 12324 12834 12514 16962 15316 13624 14290 10118 11044 16818 16354 10772 10952 15512 19298 10988 11774 14492 16794 10054 8410 8670 8770 9940 8940 15684 14276 9818 8716 7774 7500 19518 16394 16814 16212 16656 15532 22222 20206 18334 22242 Tryptophanol 436 292 516 748 620 642 344 702 654 600 356 508 502 800 310 296 502 322 468 474 424 480 532 738 714 780 522 750 770 686 0 628 426 354 486 322 464 598 578 480 228 146 600 450 Tyramine 634 554 534 480 468 444 508 516 624 480 490 474 546 432 708 618 430 488 590 468 484 578 718 638 556 380 628 472 574 702 780 522 590 388 634 698 404 664 388 618 562 868 616 542 Uracil 15286 13568 9468 9764 2850 2998 3050 2878 242 0 8390 8782 3716 3174 1796 1408 3770 1022 9340 8682 7380 7530 2862 2330 3256 3334 2692 1712 0 994 3164 2958 2086 2176 3738 1668 1544 2094 1450 2756 1684 1628 1122 1344 Urea 2346 1610 742 952 1060 764 1594 1516 584 484 572 694 878 910 2310 1804 1636 1136 1310 1318 972 1372 698 582 1026 818 728 854 878 912 1166 916 754 586 1434 1050 824 988 1176 710 2414 2268 806 1068 Ureidopropionic acid 768 0 346 456 536 318 614 376 0 0 356 492 356 304 290 198 382 274 470 480 1330 1320 0 0 0 0 0 0 0 0 0 0 0 308 0 546 220 482 232 398 382 470 516 328 Uric acid 0 156 1574 1290 0 0 0 0 0 0 0 0 572 598 0 0 0 0 706 904 1332 1328 0 550 476 0 0 0 0 0 0 0 0 0 2246 1996 1200 1456 0 0 0 1074 0 0 Uridine 948 806 1150 1212 646 516 432 462 610 480 546 746 1478 1380 480 454 762 546 1306 1096 936 1172 846 1102 716 794 994 858 984 842 1068 972 324 324 730 566 968 886 718 620 368 288 1164 846 Uridine 5'-monophosphate 3576 0 1502 1526 1330 0 2710 0 0 0 992 0 510 532 0 0 0 0 2060 1820 3612 3124 0 798 0 0 1142 0 0 0 0 1206 444 0 0 0 508 330 540 0 488 0 206 234 Urocanic acid 716 892 288 324 1088 776 626 590 188 706 1066 1226 3826 4988 1616 1550 430 978 412 486 52378 52218 4508 4274 24334 26966 380 400 766 412 618 448 2460 2338 406 464 1076 970 1008 944 830 816 7314 7472 Xanthine 4194 3858 1694 1516 1370 1136 906 0 1132 744 946 1128 888 1252 1252 994 1548 0 1014 1756 2422 1854 2060 2084 1660 1368 1460 1526 914 812 806 744 510 506 2698 3208 2890 2616 1742 1644 2718 2620 1718 536 Xanthurenic acid 298 464 540 582 428 572 466 482 388 518 464 426 0 474 0 0 592 0 674 354 352 516 0 0 422 510 568 424 600 404 0 514 516 0 0 566 698 514 0 522 610 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Formula RT [min] m/z meas. M meas. MS/MS 1,3,7-Trimethyluric acid C8H10N4O3 4.54 211.08284 210.07556 TRUE 1-Methyladenosine C11H15N5O4 5.14 282.1195 281.11222 FALSE 11a-Hydroxyprogesterone C21H30O3 16.61 331.22529 330.21802 FALSE 17-Hydroxyprogesterone C21H30O3 0.31 331.22447 330.21719 TRUE 2'-Deoxyguanosine 5'-monophosphate C10H14N5O7P 1.41 348.07015 347.06288 FALSE 2,2-Dimethylsuccinic acid C6H10O4 12.12 147.06526 146.05799 TRUE 2,3-Butanediol C4H10O2 8.04 91.07549 90.06822 FALSE 2,3-Diaminopropionic acid C3H8N2O2 9.11 105.06626 104.05899 FALSE 2-Ethyl-2-hydroxybutyric acid C6H12O3 0.35 133.08594 132.07867 TRUE 2-Hydroxyadenine C5H5N5O 4.71 152.05671 151.04943 TRUE 2-Methyl-3-ketovaleric acid C6H10O3 6.07 131.07004 130.06276 FALSE 2-Phenylbutyric acid C10H12O2 13 165.09095 164.08368 FALSE 2-Pyrrolidinone C4H7NO 7.78 86.06029 85.05302 TRUE 3-Hexenedioic acid C6H8O4 1.96 145.04851 144.04124 TRUE 3-Methylhistamine C6H11N3 1.75 126.10236 125.09509 FALSE 3-Methylindole C9H9N 6.14 132.08069 131.07341 TRUE 3-Nitrotyrosine C9H10N2O5 2.23 227.06641 226.05914 TRUE 3-Phenylbutyric acid C10H12O2 15.38 165.09108 164.08381 TRUE 3a,6b,7b-Trihydroxy-5b-cholanoic acid C24H40O5 8.72 409.29352 408.28624 FALSE 3b-Hydroxy-5-cholenoic acid C24H38O3 14.79 375.28994 374.28267 FALSE 4-Guanidinobutanoic acid C5H11N3O2 14.94 146.09377 145.0865 FALSE 5'-Methylthioadenosine C11H15N5O3S 5.87 298.09692 297.08964 TRUE 5-Aminolevulinic acid C5H9NO3 4.94 132.06553 131.05826 FALSE 5-Hydroxytryptophol C10H11NO2 7.27 178.08612 177.07884 FALSE 5-Methoxytryptophan C12H14N2O3 6.15 235.10871 234.10143 FALSE 5-Methoxytryptophol C11H13NO2 9.55 192.10261 191.09533 FALSE 5-Phenylvaleric acid C11H14O2 14.98 179.10716 178.09988 FALSE 6-(Methylamino) purine C6H7N5 1.38 150.07611 149.06883 FALSE 7-Methylguanine C6H7N5O 5.31 166.07196 165.06469 FALSE 7-Methylxanthine C6H6N4O2 4.84 167.0564 166.04912 TRUE 8,11,14-Eicosatrienoic acid C20H34O2 0.86 307.26082 306.25354 FALSE Acetoin C4H8O2 8.57 89.05987 88.05259 TRUE Acetone C3H6O 0.31 59.04926 58.04199 FALSE Acrylamide C3H5NO 13.56 72.04427 71.03699 FALSE Adenine C5H5N5 5.29 136.0616 135.05432 TRUE Adenosine C10H13N5O4 5.28 268.10407 267.09679 TRUE Adenosine monophosphate C10H14N5O7P 2.03 348.07048 347.0632 TRUE Adenylsuccinic acid C14H18N5O11P 4.9 464.08158 463.07431 TRUE ADP C10H15N5O10P2 5.08 428.03614 427.02887 FALSE All-trans-retinoic acid C20H28O2 11.4 301.2169 300.20963 TRUE Alpha-hydroxyhippuric acid C9H9NO4 6.43 196.06039 195.05311 FALSE Aminoadipic acid C6H11NO4 2.04 162.07609 161.06881 TRUE Androstenedione C19H26O2 0.86 287.19822 286.19095 TRUE Androsterone C19H30O2 15.33 291.23206 290.22478 TRUE Aniline C6H7N 4.83 94.06526 93.05798 FALSE Aspartame C14H18N2O5 5.36 295.12804 294.12077 TRUE Asymmetric dimethylarginine C8H18N4O2 1.38 203.15035 202.14308 TRUE Atenolol C14H22N2O3 10.24 267.1711 266.16382 TRUE Benzaldehyde C7H6O 7.1 107.04936 106.04209 FALSE Benzoic acid C7H6O2 3.21 123.04402 122.03675 TRUE Beta-Alanine C3H7NO2 5.43 90.05519 89.04792 TRUE Butanone C4H8O 15.99 73.0651 72.05783 FALSE Cis-Aconitic acid C6H6O6 2.14 175.02384 174.01656 FALSE Cortexolone C21H30O4 10.88 347.22211 346.21483 FALSE Cortisol C21H30O5 6.68 363.21447 362.20719 FALSE Creatine C4H9N3O2 1.27 132.07683 131.06955 FALSE Creatinine C4H7N3O 1.37 114.06619 113.05892 FALSE Cyclic AMP C10H12N5O6P 4.74 330.05961 329.05234 TRUE Cytidine C9H13N3O5 1.9 244.09287 243.0856 TRUE Cytidine monophosphate C9H14N3O8P 1.7 324.05924 323.05196 TRUE Cytosine C4H5N3O 4.87 112.05044 111.04316 TRUE D-Arginine C6H14N4O2 1.2 175.11897 174.11169 TRUE D-Serine C3H7NO3 6.78 106.04937 105.04209 FALSE Daidzein C15H10O4 9.31 255.0657 254.05842 FALSE DCMP C9H14N3O7P 6.71 308.06703 307.05976 FALSE Deoxyadenosine C10H13N5O3 5.67 252.10879 251.10152 TRUE Deoxyadenosine monophosphate C10H14N5O6P 12.81 332.07304 331.06577 FALSE Deoxycytidine C9H13N3O4 5.29 228.09924 227.09196 TRUE Deoxyinosine C10H12N4O4 4.83 253.09346 252.08618 FALSE DGTP C10H16N5O13P3 15.27 508.0062 506.99892 FALSE Diacetyl C4H6O2 14.37 87.04423 86.03695 FALSE Digoxin C41H64O14 8.88 781.44311 780.43583 FALSE DL-2-aminooctanoic acid C8H17NO2 1.64 160.13336 159.12608 TRUE Elaidic acid C18H34O2 11.21 283.26333 282.25606 FALSE Epicatechin C15H14O6 5.87 291.08454 290.07726 FALSE Estriol C18H24O3 11.81 289.17913 288.17185 FALSE Ethanolamine C2H7NO 8.71 62.06028 61.05301 FALSE Flavin mononucleotide C17H21N4O9P 6.5 457.1137 456.10642 FALSE Galactitol C6H14O6 3.45 183.08554 182.07826 TRUE Glucaric acid C6H10O8 1.55 211.04401 210.03673 FALSE Glucosamine C6H13NO5 5.46 180.08811 179.08083 FALSE Glutathione C10H17N3O6S 2.04 308.09068 307.0834 TRUE Glycerophosphocholine C8H20NO6P 1.01 280.0922 257.10295 TRUE Glycocholic acid C26H43NO6 16.56 466.31387 465.3066 FALSE Guanosine C10H13N5O5 4.7 284.09901 283.09173 TRUE Guanosine 5'-diphosphate C10H15N5O11P2 4.32 444.03206 443.02478 FALSE Guanosine monophosphate C10H14N5O8P 2.05 364.06537 363.05809 TRUE Hippuric acid C9H9NO3 6.95 180.06558 179.05831 FALSE Histamine C5H9N3 1.77 112.08675 111.07947 FALSE Homocitrulline C7H15N3O3 13.82 190.12034 189.11307 FALSE Hydrocinnamic acid C9H10O2 13.1 151.07557 150.06829 FALSE Hydroxyoctanoic acid C8H16O3 15.3 161.11741 160.11013 FALSE Hypoxanthine C5H4N4O 4.7 137.04573 136.03845 TRUE Ibuprofen C13H18O2 10.38 207.13996 206.13268 FALSE Indole C8H7N 5.13 118.06504 117.05776 FALSE Indole-3-carbinol C9H9NO 9.62 148.07608 147.0688 FALSE Indoleacrylic acid C11H9NO2 6.67 188.0708 187.06352 FALSE Inosine C10H12N4O5 4.7 269.08812 268.08086 TRUE Isocaproic acid C6H12O2 8.18 117.09106 116.08378 FALSE Isopropyl alcohol C3H8O 7.08 61.06484 60.05756 FALSE Isovalerylcarnitine C12H23NO4 6.51 246.17016 245.16289 TRUE Isovalerylglycine C7H13NO3 6.53 160.09693 159.08966 TRUE L(-)-Nicotine pestanal C10H14N2 5.17 163.12305 162.11577 TRUE L-Acetylcarnitine C9H17NO4 1.98 204.12312 203.11585 TRUE L-Alanine C3H7NO2 6.72 90.0545 89.04722 FALSE L-Aspartic acid C4H7NO4 2.22 134.04477 133.0375 FALSE L-Aspartyl-L-phenylalanine C13H16N2O5 6.14 281.11291 280.10564 FALSE L-Carnitine C7H15NO3 1.23 162.11258 161.1053 TRUE L-Fucose C6H12O5 1.43 165.07581 164.06853 FALSE L-Glutamic acid C5H9NO4 1.38 148.06061 147.05333 TRUE L-Isoleucine C6H13NO2 2.72 132.10195 131.09468 TRUE L-Kynurenine C10H12N2O3 1.47 209.08999 208.08272 FALSE L-Leucine C6H13NO2 3.15 132.10194 131.09466 TRUE L-Malic acid C4H6O5 4.75 135.03003 134.02275 TRUE L-Methionine C5H11NO2S 2.05 150.05759 149.05032 TRUE L-Norleucine C6H13NO2 9.07 132.10191 131.09464 TRUE L-Phenylalanine C9H11NO2 5.12 166.0863 165.07903 TRUE L-Proline C5H9NO2 5.45 116.07056 115.06328 TRUE L-Valine C5H11NO2 1.55 118.08619 117.07892 TRUE Leucinic acid C6H12O3 2.31 133.08593 132.07865 FALSE m-Coumaric acid C9H8O3 3.2 165.05494 164.04755 TRUE Maltitol C12H24O11 1.42 345.1393 344.13202 TRUE Medroxyprogesterone C22H32O3 11.84 345.24102 344.23374 TRUE Melatonin C13H16N2O2 6.52 233.12729 232.12001 FALSE Methylglutaric acid C6H10O4 13.08 147.06522 146.05795 FALSE Methylmalonic acid C4H6O4 5.88 119.03507 118.0278 FALSE Methylsuccinic acid C5H8O4 4.72 133.04957 132.04229 FALSE Metoprolol C15H25NO3 11.41 268.18863 267.18136 FALSE N,N-Dimethylformamide C3H7NO 2.71 74.06024 73.05296 FALSE N-Acetyl-L-alanine C5H9NO3 1.62 132.06543 131.05815 TRUE N-Acetyl-L-phenylalanine C11H13NO3 8.9 208.09643 207.08915 FALSE N-Acetylglutamic acid C7H11NO5 2.39 190.07149 189.06422 TRUE N-Acetyllactosamine C14H25NO11 5.69 384.15142 383.14414 TRUE N-Acetylneuraminic acid C11H19NO9 5.79 310.11311 309.10584 FALSE N-Acetylserotonin C12H14N2O2 6.05 219.11074 218.10346 TRUE N-Methyl-a-aminoisobutyric acid C5H11NO2 4.96 118.0862 117.07892 FALSE N-Methyl-D-aspartic acid C5H9NO4 5.39 148.06146 147.05418 TRUE N-Methylnicotinamide C7H8N2O 1.25 137.07092 136.06364 FALSE N1-Acetylspermine C12H28N4O 1.08 245.23389 244.22662 FALSE N6-Acetyl-L-lysine C8H16N2O3 1.32 189.12357 188.11629 FALSE NADPH C21H30N7O17P3 6.78 746.09152 745.08424 FALSE Naringenin C15H12O5 7.88 273.07792 272.07064 FALSE Niacinamide C6H6N2O 1.59 123.05522 122.04795 TRUE Normetanephrine C9H13NO3 5.43 184.09784 183.09057 TRUE Nutriacholic acid C24H38O4 13.6 391.28501 390.27773 FALSE O-Phosphoethanolamine C2H8NO4P 12.92 142.0265 141.01923 FALSE o-Tyrosine C9H11NO3 5.39 182.08135 181.07408 FALSE Oleic acid C18H34O2 0.36 283.26332 282.25605 TRUE p-Octopamine C8H11NO2 6.46 154.08644 153.07916 FALSE Pantothenic acid C9H17NO5 1.48 220.11802 219.11074 FALSE PC(16:0/16:0) C40H80NO8P 13.49 734.56981 733.56254 TRUE PC(18:1(9Z)/18:1(9Z)) C44H84NO8P 20.36 786.60232 785.59505 TRUE Perillic acid C10H14O2 15.34 167.10652 166.09924 FALSE Phenol C6H6O 7.12 95.04938 94.04211 FALSE Phenylacetaldehyde C8H8O 2.11 121.06466 120.05738 FALSE Phenylacetic acid C8H8O2 12.14 137.05958 136.05231 FALSE Phenylacetylglycine C10H11NO3 5.07 194.07995 193.07267 TRUE Phenylpropanolamine C9H13NO 6.14 152.10706 151.09978 FALSE Phosphoric acid H3O4P 1.41 98.98365 97.97638 FALSE Pipecolic acid C6H11NO2 5.45 130.08619 129.07892 TRUE Pregnenolone C21H32O2 14.31 317.24779 316.24051 TRUE Pregnenolone sulfate C21H32O5S 12.58 397.20061 396.19333 FALSE Pterin C6H5N5O 4.94 164.0568 163.04952 TRUE Putrescine C4H12N2 8.23 89.10741 88.10014 FALSE Pyridine C5H5N 2.05 80.04966 79.04238 TRUE Pyridoxine C8H11NO3 6.53 170.07985 169.07258 FALSE Pyrocatechol C6H6O2 13.11 111.04426 110.03699 FALSE Pyroglutamic acid C5H7NO3 3.23 130.0499 129.04262 TRUE Pyrrolidonecarboxylic acid C5H7NO3 4.97 130.04977 129.04249 TRUE Pyruvaldehyde C3H4O2 15.4 73.02839 72.02111 FALSE Quinic acid C7H12O6 4.56 193.07209 192.06481 FALSE Riboflavin C17H20N4O6 6.79 377.14559 376.13832 TRUE Saccharopine C11H20N2O6 1.05 277.13739 276.13011 FALSE Salbutamol C13H21NO3 10.81 240.15924 239.15197 FALSE Sebacic acid C10H18O4 14.35 102.06759 202.12064 TRUE Sorbitol C6H14O6 4 183.08538 182.07811 FALSE Spermine C10H26N4 0.83 203.22321 202.21593 TRUE Sphinganine C18H39NO2 12.3 302.30464 301.29736 TRUE Sphingosine C18H37NO2 13.28 300.29069 299.28342 FALSE Stearic acid C18H36O2 12.52 285.27909 284.27181 FALSE Succinic acid semialdehyde C4H6O3 4.96 103.03884 102.03157 TRUE Succinylacetone C7H10O4 4.73 159.06401 158.05673 FALSE Sulfolithocholic acid C24H40O6S 12.97 457.25933 456.25206 FALSE Taurodeoxycholic acid C26H45NO6S 7.34 500.3083 499.30102 FALSE Testosterone C19H28O2 11.93 289.21611 288.20883 FALSE Thiamine C12H17N4OS 1.27 266.12142 265.11414 FALSE Thymine C5H6N2O2 5.22 127.05026 126.04298 FALSE Thymol C10H14O 10.03 151.11166 150.10438 FALSE Tiglylglycine C7H11NO3 10.85 158.08131 157.07403 FALSE Tolnaftate C19H17NOS 9.11 308.11198 307.1047 TRUE Traumatic acid C12H20O4 9.84 229.14346 228.13618 TRUE Triamterene C12H11N7 5.05 254.11389 253.10661 FALSE Triethylamine C6H15N 2.02 102.12772 101.12045 TRUE Trimethylamine C3H9N 1.97 60.08088 59.0736 TRUE Tryptophanol C10H11NO 8.88 162.09142 161.08414 FALSE Tyramine C8H11NO 5.83 138.09141 137.08413 FALSE Uracil C4H4N2O2 3 113.03451 112.02724 TRUE Urea CH4N2O 11.94 61.03976 60.03248 FALSE Ureidopropionic acid C4H8N2O3 6.24 133.06133 132.05406 FALSE Uric acid C5H4N4O3 2.18 169.03552 168.02824 TRUE Uridine C9H12N2O6 9.1 245.07572 244.06845 FALSE Uridine 5'-monophosphate C9H13N2O9P 2.26 325.04336 324.03608 TRUE Urocanic acid C6H6N2O2 2.08 139.05031 138.04304 TRUE Xanthine C5H4N4O2 4.99 153.04077 152.03349 TRUE Xanthurenic acid C10H7NO4 3.94 206.04537 205.0381 FALSE METABOLITES_END #END