#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250311_020750 DATATRACK_ID:5716 STUDY_ID:ST003801 ANALYSIS_ID:AN006249 PROJECT_ID:PR002375 VERSION 1 CREATED_ON March 18, 2025, 11:37 am #PROJECT PR:PROJECT_TITLE Salivary Metabolome Profiling in Oral Cancer Patients: A Comparative Study. PR:PROJECT_SUMMARY Objectives: The present study is conducted to investigate the biochemical and PR:PROJECT_SUMMARY pathophysiological changes in saliva of non-smokers controls and oral cancer PR:PROJECT_SUMMARY patients. Materials and methods: Saliva samples collected from a total of 16 PR:PROJECT_SUMMARY oral cancer participants, and 26 non-smoking control individuals were subjected PR:PROJECT_SUMMARY to untargeted metabolomics analysis. Metabolites from the saliva samples of all PR:PROJECT_SUMMARY the participants were analyzed and processed via MetaboScape software version 4 PR:PROJECT_SUMMARY (Bruker, Darmstadt, Germany). Results: We identified 59 differentially abundant PR:PROJECT_SUMMARY salivary metabolites in the comparisons between controls and oral cancer PR:PROJECT_SUMMARY samples. Among the 59 metabolites, 33 were significantly different in oral PR:PROJECT_SUMMARY cancer participants. The top five most abundant metabolites in oral cancer were PR:PROJECT_SUMMARY N-Acetyl-L-alanine, L-Carnitine, Trimethylamine, Acetaminophen, and Oxypurinol.. PR:PROJECT_SUMMARY Conclusions: Salivary metabolomic profiling revealed distinct metabolic PR:PROJECT_SUMMARY alterations in oral cancer patients compared to controls, highlighting potential PR:PROJECT_SUMMARY biomarkers for disease detection and monitoring. Clinical Relevance: Our PR:PROJECT_SUMMARY findings underscore the profound impact of oral cancer on oral biochemistry, PR:PROJECT_SUMMARY potentially predisposing individuals to oncogenic transformations. 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 Salivary Metabolome Profiling in Oral Cancer Patients: A Comparative Study. ST:STUDY_SUMMARY Objectives: The present study is conducted to investigate the biochemical and ST:STUDY_SUMMARY pathophysiological changes in saliva of non-smokers controls and oral cancer ST:STUDY_SUMMARY patients. Materials and methods: Saliva samples collected from a total of 16 ST:STUDY_SUMMARY oral cancer participants, and 26 non-smoking control individuals were subjected ST:STUDY_SUMMARY to untargeted metabolomics analysis. Metabolites from the saliva samples of all ST:STUDY_SUMMARY the participants were analyzed and processed via MetaboScape software version 4 ST:STUDY_SUMMARY (Bruker, Darmstadt, Germany). Results: We identified 59 differentially abundant ST:STUDY_SUMMARY salivary metabolites in the comparisons between controls and oral cancer ST:STUDY_SUMMARY samples. Among the 59 metabolites, 33 were significantly different in oral ST:STUDY_SUMMARY cancer participants. The top five most abundant metabolites in oral cancer were ST:STUDY_SUMMARY N-Acetyl-L-alanine, L-Carnitine, Trimethylamine, Acetaminophen, and Oxypurinol.. ST:STUDY_SUMMARY Conclusions: Salivary metabolomic profiling revealed distinct metabolic ST:STUDY_SUMMARY alterations in oral cancer patients compared to controls, highlighting potential ST:STUDY_SUMMARY biomarkers for disease detection and monitoring. Clinical Relevance: Our ST:STUDY_SUMMARY findings underscore the profound impact of oral cancer on oral biochemistry, ST:STUDY_SUMMARY potentially predisposing individuals to oncogenic transformations. 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 Human 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 - Saliva Control 01-01_19_1_3242 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 01-01_19_1_3242.d SUBJECT_SAMPLE_FACTORS - Saliva Control 01-02_19_1_3243 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 01-02_19_1_3243.d SUBJECT_SAMPLE_FACTORS - Saliva Control 02-01_20_1_3244 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 02-01_20_1_3244.d SUBJECT_SAMPLE_FACTORS - Saliva Control 02-02_20_1_3245 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 02-02_20_1_3245.d SUBJECT_SAMPLE_FACTORS - Saliva Control 03-01_21_1_3246 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 03-01_21_1_3246.d SUBJECT_SAMPLE_FACTORS - Saliva Control 03-02_21_1_3247 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 03-02_21_1_3247.d SUBJECT_SAMPLE_FACTORS - Saliva Control 04-01_22_1_3248 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 04-01_22_1_3248.d SUBJECT_SAMPLE_FACTORS - Saliva Control 04-02_22_1_3249 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 04-02_22_1_3249.d SUBJECT_SAMPLE_FACTORS - Saliva Control 05-01_23_1_3250 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 05-01_23_1_3250.d SUBJECT_SAMPLE_FACTORS - Saliva Control 05-02_23_1_3251 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 05-02_23_1_3251.d SUBJECT_SAMPLE_FACTORS - Saliva Control 06-01_24_1_3252 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 06-01_24_1_3252.d SUBJECT_SAMPLE_FACTORS - Saliva Control 06-02_24_1_3253 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 06-02_24_1_3253.d SUBJECT_SAMPLE_FACTORS - Saliva Control 07-01_25_1_3254 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 07-01_25_1_3254.d SUBJECT_SAMPLE_FACTORS - Saliva Control 07-02_25_1_3255 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 07-02_25_1_3255.d SUBJECT_SAMPLE_FACTORS - Saliva Control 08-01_26_1_3256 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 08-01_26_1_3256.d SUBJECT_SAMPLE_FACTORS - Saliva Control 08-02_26_1_3257 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 08-02_26_1_3257.d SUBJECT_SAMPLE_FACTORS - Saliva Control 09-01_27_1_3258 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 09-01_27_1_3258.d SUBJECT_SAMPLE_FACTORS - Saliva Control 09-02_27_1_3259 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 09-02_27_1_3259.d SUBJECT_SAMPLE_FACTORS - Saliva Control 10-01_28_1_3260 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 10-01_28_1_3260.d SUBJECT_SAMPLE_FACTORS - Saliva Control 10-02_28_1_3261 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 10-02_28_1_3261.d SUBJECT_SAMPLE_FACTORS - Saliva Control 11-01_29_1_3262 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 11-01_29_1_3262.d SUBJECT_SAMPLE_FACTORS - Saliva Control 11-02_29_1_3263 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 11-02_29_1_3263.d SUBJECT_SAMPLE_FACTORS - Saliva Control 12-01_30_1_3264 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 12-01_30_1_3264.d SUBJECT_SAMPLE_FACTORS - Saliva Control 12-02_30_1_3265 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 12-02_30_1_3265.d SUBJECT_SAMPLE_FACTORS - Saliva Control 13-01_31_1_3266 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 13-01_31_1_3266.d SUBJECT_SAMPLE_FACTORS - Saliva Control 13-02_31_1_3267 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 13-02_31_1_3267.d SUBJECT_SAMPLE_FACTORS - Saliva Control 14-01_32_1_3268 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 14-01_32_1_3268.d SUBJECT_SAMPLE_FACTORS - Saliva Control 14-02_32_1_3269 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 14-02_32_1_3269.d SUBJECT_SAMPLE_FACTORS - Saliva Control 15-01_33_1_3270 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 15-01_33_1_3270.d SUBJECT_SAMPLE_FACTORS - Saliva Control 15-02_33_1_3271 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 15-02_33_1_3271.d SUBJECT_SAMPLE_FACTORS - Saliva Control 16-01_34_1_3272 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 16-01_34_1_3272.d SUBJECT_SAMPLE_FACTORS - Saliva Control 16-02_34_1_3273 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 16-02_34_1_3273.d SUBJECT_SAMPLE_FACTORS - Saliva Control 17-01_35_1_3274 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 17-01_35_1_3274.d SUBJECT_SAMPLE_FACTORS - Saliva Control 17-02_35_1_3275 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 17-02_35_1_3275.d SUBJECT_SAMPLE_FACTORS - Saliva Control 18-01_36_1_3276 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 18-01_36_1_3276.d SUBJECT_SAMPLE_FACTORS - Saliva Control 18-02_36_1_3277 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 18-02_36_1_3277.d SUBJECT_SAMPLE_FACTORS - Saliva Control 19-01_37_1_3278 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 19-01_37_1_3278.d SUBJECT_SAMPLE_FACTORS - Saliva Control 19-02_37_1_3279 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 19-02_37_1_3279.d SUBJECT_SAMPLE_FACTORS - Saliva Control 20-01_38_1_3280 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 20-01_38_1_3280.d SUBJECT_SAMPLE_FACTORS - Saliva Control 20-02_38_1_3281 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 20-02_38_1_3281.d SUBJECT_SAMPLE_FACTORS - Saliva Control 21-01_39_1_3282 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 21-01_39_1_3282.d SUBJECT_SAMPLE_FACTORS - Saliva Control 21-02_39_1_3283 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 21-02_39_1_3283.d SUBJECT_SAMPLE_FACTORS - Saliva Control 22-01_40_1_3284 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 22-01_40_1_3284.d SUBJECT_SAMPLE_FACTORS - Saliva Control 22-02_40_1_3285 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 22-02_40_1_3285.d SUBJECT_SAMPLE_FACTORS - Saliva Control 23-01_41_1_3286 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 23-01_41_1_3286.d SUBJECT_SAMPLE_FACTORS - Saliva Control 23-02_41_1_3287 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 23-02_41_1_3287.d SUBJECT_SAMPLE_FACTORS - Saliva Control 24-01_42_1_3288 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 24-01_42_1_3288.d SUBJECT_SAMPLE_FACTORS - Saliva Control 24-02_42_1_3289 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 24-02_42_1_3289.d SUBJECT_SAMPLE_FACTORS - Saliva Control 25-01_43_1_3290 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 25-01_43_1_3290.d SUBJECT_SAMPLE_FACTORS - Saliva Control 25-02_43_1_3291 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 25-02_43_1_3291.d SUBJECT_SAMPLE_FACTORS - Saliva Control 26-01_44_1_3292 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 26-01_44_1_3292.d SUBJECT_SAMPLE_FACTORS - Saliva Control 26-02_44_1_3293 Treatment:non-smoking control | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Control 26-02_44_1_3293.d SUBJECT_SAMPLE_FACTORS - P01-01-4749 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P01-01-4749.d SUBJECT_SAMPLE_FACTORS - P01-02-4750 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P01-02-4750.d SUBJECT_SAMPLE_FACTORS - P02-01-4751 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P02-01-4751.d SUBJECT_SAMPLE_FACTORS - P02-02-4752 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P02-02-4752.d SUBJECT_SAMPLE_FACTORS - P03-01-4753 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P03-01-4753.d SUBJECT_SAMPLE_FACTORS - P03-02-4754 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P03-02-4754.d SUBJECT_SAMPLE_FACTORS - P04-01-4755 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P04-01-4755.d SUBJECT_SAMPLE_FACTORS - P04-02-4756 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P04-02-4756.d SUBJECT_SAMPLE_FACTORS - P05-01-4757 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P05-01-4757.d SUBJECT_SAMPLE_FACTORS - P05-02-4758 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P05-02-4758.d SUBJECT_SAMPLE_FACTORS - P06-01-4759 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P06-01-4759.d SUBJECT_SAMPLE_FACTORS - P06-02-4760 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P06-02-4760.d SUBJECT_SAMPLE_FACTORS - P07-01-4761 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P07-01-4761.d SUBJECT_SAMPLE_FACTORS - P07-02-4762 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P07-02-4762.d SUBJECT_SAMPLE_FACTORS - P08-01-4763 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P08-01-4763.d SUBJECT_SAMPLE_FACTORS - P08-02-4764 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P08-02-4764.d SUBJECT_SAMPLE_FACTORS - P09-01-4765 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P09-01-4765.d SUBJECT_SAMPLE_FACTORS - P09-02-4766 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P09-02-4766.d SUBJECT_SAMPLE_FACTORS - P10-01-4767 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P10-01-4767.d SUBJECT_SAMPLE_FACTORS - P10-02-4768 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P10-02-4768.d SUBJECT_SAMPLE_FACTORS - P11-01-4769 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P11-01-4769.d SUBJECT_SAMPLE_FACTORS - P11-02-4770 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P11-02-4770.d SUBJECT_SAMPLE_FACTORS - P12-01-4771 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P12-01-4771.d SUBJECT_SAMPLE_FACTORS - P12-02-4772 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P12-02-4772.d SUBJECT_SAMPLE_FACTORS - P13-01-4773 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P13-01-4773.d SUBJECT_SAMPLE_FACTORS - P13-02-4774 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P13-02-4774.d SUBJECT_SAMPLE_FACTORS - P14-01-4775 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P14-01-4775.d SUBJECT_SAMPLE_FACTORS - P14-02-4776 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P14-02-4776.d SUBJECT_SAMPLE_FACTORS - P15-01-4777 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P15-01-4777.d SUBJECT_SAMPLE_FACTORS - P15-02-4778 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P15-02-4778.d SUBJECT_SAMPLE_FACTORS - P16-01-4779 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P16-01-4779.d SUBJECT_SAMPLE_FACTORS - P16-02-4780 Treatment:Oral cancer | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=P16-02-4780.d #COLLECTION CO:COLLECTION_SUMMARY Saliva collection and storage To investigate the development of oral cancer, we CO:COLLECTION_SUMMARY recruited 42 participants and divided them into two groups: 26 control CO:COLLECTION_SUMMARY participants (mean age: 34.08 ± 2.8 years), and 16 oral cancer patients (mean CO:COLLECTION_SUMMARY age: 51 ± 6.5 years). The study protocol was approved by the Research Ethics CO:COLLECTION_SUMMARY Committee (REC-22–06–18) in accordance with ethical principles, including CO:COLLECTION_SUMMARY the Helsinki Declaration. All methods and procedures adhered to relevant CO:COLLECTION_SUMMARY guidelines and regulations, ensuring informed consent and the maintenance of CO:COLLECTION_SUMMARY privacy and confidentiality. Inclusion criteria for this study included oral CO:COLLECTION_SUMMARY cancer patients and non-smokers aged 20 years or older who served as the control CO:COLLECTION_SUMMARY group. The patients enrolled in the study was histologically confirmed for CO:COLLECTION_SUMMARY primary oral squamous cell carcinoma. Exclusion criteria included pregnancy and CO:COLLECTION_SUMMARY active oral inflammation. Participants were instructed to refrain from eating, CO:COLLECTION_SUMMARY smoking, and drinking for two hours and to thoroughly rinse their mouths to CO:COLLECTION_SUMMARY prevent sample contamination before initiating sample collection. Samples were CO:COLLECTION_SUMMARY transported in ice containers to the laboratory, where they were centrifuged for CO:COLLECTION_SUMMARY 5 minutes at 5000 rpm at 4°C to remove cell debris. The supernatants were then CO:COLLECTION_SUMMARY frozen at -80°C until further analysis. CO:SAMPLE_TYPE Saliva #TREATMENT TR:TREATMENT_SUMMARY No treatment were given. Saliva samples collected from a total of 16 oral cancer TR:TREATMENT_SUMMARY participants, and 26 non-smoking control individuals were subjected to TR:TREATMENT_SUMMARY untargeted metabolomics analysis #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites extraction and sample preparation Samples were thawed at room SP:SAMPLEPREP_SUMMARY temperature, and 100 µL from each sample is mixed with 300 µL methanol SP:SAMPLEPREP_SUMMARY (≥99.9%, LC–MS CHROMASOLV) for protein precipitation. After vortexing and SP:SAMPLEPREP_SUMMARY incubating at −20 °C for 2 hours, the samples were vortexed again, SP:SAMPLEPREP_SUMMARY centrifuged at 14,000 rpm for 15 minutes, and the supernatants transferred to SP:SAMPLEPREP_SUMMARY glass vials. These supernatants were then evaporated in a SpeedVac EZ-2 Plus SP:SAMPLEPREP_SUMMARY (GeneVac, Ipswich, UK) at a controlled temperature of 35–40 °C to prevent SP:SAMPLEPREP_SUMMARY heat-sensitive metabolite degradation. The dried extracts were resuspended in SP:SAMPLEPREP_SUMMARY 200 µL of deionized water containing 0.1% formic acid (LC-MS CHROMASOLV, SP:SAMPLEPREP_SUMMARY Honeywell, Seelze, Germany), vortexed for 2 minutes for thorough mixing, and SP:SAMPLEPREP_SUMMARY filtered using a 0.45 µm hydrophilic nylon syringe filter to remove SP:SAMPLEPREP_SUMMARY particulates before LC-MS/MS analysis. To assess reproducibility, equal volumes SP:SAMPLEPREP_SUMMARY (10 µL) of all samples were pooled to create a quality control (QC) sample, SP:SAMPLEPREP_SUMMARY which is placed in the autosampler at 4 °C for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The LC-MS/MS analysis was performed using an ultra-high-performance liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (UHPLC) system (Bruker Daltonik GmbH, Bremen, Germany) coupled CH:CHROMATOGRAPHY_SUMMARY with a quadrupole time-of-flight (QTOF) mass spectrometer. The system featured CH:CHROMATOGRAPHY_SUMMARY an electrospray ionization (ESI) source, a solvent delivery system pump (Elute CH:CHROMATOGRAPHY_SUMMARY UHPLC HPG 1300), an autosampler, and a thermostat-controlled column compartment. CH:CHROMATOGRAPHY_SUMMARY The operating system was Windows 10 Enterprise 2016 LTSB, and the software CH:CHROMATOGRAPHY_SUMMARY utilized included Bruker Compass HyStar 5.0 SR1 Patch1 (5.0.37.1) and Compass CH:CHROMATOGRAPHY_SUMMARY 4.1, Version 6.2. Two mobile phases were employed: Phase A, comprising water CH:CHROMATOGRAPHY_SUMMARY with 0.1% formic acid, and Phase B, comprising acetonitrile with 0.1% formic CH:CHROMATOGRAPHY_SUMMARY acid. The gradient program initiated with a flow rate of 0.25 ml/min with 99% A CH:CHROMATOGRAPHY_SUMMARY and 1% B from 0 to 2 minutes, transitioning to 1% A and 99% B from 2 to 17 CH:CHROMATOGRAPHY_SUMMARY minutes. This was maintained from 17 to 20 minutes, followed by a return to 99% CH:CHROMATOGRAPHY_SUMMARY A and 1% B from 20 to 20.1 minutes. The flow rate was adjusted to 0.35 mL/min CH:CHROMATOGRAPHY_SUMMARY from 20.1 to 28.5 minutes, and subsequently reverted to 0.25 mL/min at 28.5 to CH:CHROMATOGRAPHY_SUMMARY 30 minutes. 10µL from each sample was injected and metabolites were separated CH:CHROMATOGRAPHY_SUMMARY on a Hamilton® Intensity Solo 2 C18 column (100 mm × 2.1 mm × 1.8 µm), with CH:CHROMATOGRAPHY_SUMMARY the oven temperature maintained 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 100% Water; 0.1% Formic Acid CH:SOLVENT_B 100% acetonitrile; 0.1% Formic Acid CH:FLOW_GRADIENT The gradient program initiated with a flow rate of 0.25 ml/min with 99% A and 1% CH:FLOW_GRADIENT B from 0 to 2 minutes, transitioning to 1% A and 99% B from 2 to 17 minutes. CH:FLOW_GRADIENT This was maintained from 17 to 20 minutes, followed by a return to 99% A and 1% CH:FLOW_GRADIENT B from 20 to 20.1 minutes. The flow rate was adjusted to 0.35 mL/min from 20.1 CH:FLOW_GRADIENT to 28.5 minutes, and subsequently reverted to 0.25 mL/min at 28.5 to 30 minutes. CH:FLOW_RATE 0.25mL/min - 0.35 mL/min CH:COLUMN_TEMPERATURE 35 °C #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 For MS acquisition, the auto MS scan segment ranged from 0 to 0.3 minutes, while MS:MS_COMMENTS the auto MS/MS segment spanned 0.3 to 30 minutes. Data acquisition was conducted MS:MS_COMMENTS in positive mode at 12 Hz for both segments, with an automatic in-run mass scan MS:MS_COMMENTS range of 50 to 1300 m/z. The cycle length was 0.5 seconds, with a precursor ion MS:MS_COMMENTS width of 0.5 and an intensity threshold of 400 counts. Active exclusion was MS:MS_COMMENTS applied after three spectra and released after 0.2 minutes. The m/z measurements MS:MS_COMMENTS were externally calibrated using a 10 mM sodium formate solution prior to sample MS:MS_COMMENTS analysis. Additionally, sodium formate solution was injected at the start of MS:MS_COMMENTS each sample run and utilized for internal calibration during data processing. To MS:MS_COMMENTS ensure optimal system performance, TRX-2101/RT-28-calibrants for Bruker T-ReX MS:MS_COMMENTS LC-QTOF, and TRX-3112-R/MS Certified Human Serum for Bruker T-ReX LC-QTOF MS:MS_COMMENTS solution (Nova Medical Testing Inc.), prepared from pooled human blood were MS:MS_COMMENTS injected before sample analysis. These calibrants were employed to test and MS:MS_COMMENTS verify the column performance, reversed-phase liquid chromatography (RPLC) MS:MS_COMMENTS separation, multipoint retention time calibration, and the mass spectrometer MS:MS_COMMENTS functionality. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples P01-01-4749 P01-02-4750 P02-01-4751 P02-02-4752 P03-01-4753 P03-02-4754 P04-01-4755 P04-02-4756 P05-01-4757 P05-02-4758 P06-01-4759 P06-02-4760 P07-01-4761 P07-02-4762 P08-01-4763 P08-02-4764 P09-01-4765 P09-02-4766 P10-01-4767 P10-02-4768 P11-01-4769 P11-02-4770 P12-01-4771 P12-02-4772 P13-01-4773 P13-02-4774 P14-01-4775 P14-02-4776 P15-01-4777 P15-02-4778 P16-01-4779 P16-02-4780 Factors Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva Treatment:Oral cancer | Sample source:Human saliva (R)-Lipoic acid 3694 2772 1268 938 958 1348 634 892 2662 3820 5204 5022 980 1302 3484 4074 942 1092 4160 4778 3156 3214 1020 1126 2014 0 1008 1426 1364 1484 1220 1222 1,3-Dimethyluracil 10742 10098 63842 68436 2754 3912 0 4802 4350 4328 6718 6990 2382 2004 1446 1576 9450 14410 3242 3042 5764 5086 29924 31478 7574 2562 3712 3710 57298 59994 7146 6348 2,2-Dimethylsuccinic acid 2550 1868 2606 1772 2594 1732 2274 2450 1594 1754 2782 3090 2310 1740 1702 2208 1470 1472 2076 1718 3028 3664 1982 284 2090 1648 440 494 2048 1850 2994 2548 2,3-Diaminopropionic acid 30526 27130 27992 25112 31808 34136 38028 38088 23770 22662 44238 41468 32870 29612 24640 24884 19874 22540 30834 28646 54732 55552 26522 1724 26664 25638 4614 3936 28120 29160 40846 36588 2,4-Diaminobutyric acid 6130 5660 3896 2966 3574 3312 4272 5646 3182 4654 4730 5264 3130 4410 3832 4466 4284 4794 4020 4094 10450 11072 4654 288 4420 3554 5546 4636 2904 3496 6866 6572 2-Furoylglycine 2340 2118 1624 1962 544 528 3226 3834 982 714 1428 1822 724 836 1068 1392 668 638 1378 1660 1854 1674 2118 2046 1246 0 546 396 2488 2828 418 664 2-Pyrrolidinone 1244 1116 1010 0 642 0 1702 1670 1568 1898 550 736 0 356 620 480 0 266 1520 1348 610 768 0 0 352 364 626 854 982 1080 382 0 3,4,5-Trimethoxycinnamic acid 1548 1336 1356 1076 1094 1364 1338 1446 2240 1980 4360 5454 2766 2626 1712 2172 6058 6618 2006 1696 1648 3034 2282 1278 2292 262 10106 10630 1426 1796 2620 3112 3-Cresotinic acid 2590 1764 886 864 2386 2454 1366 1696 1818 2354 718 668 2846 2650 1674 1772 2758 2940 1892 2350 2514 3036 1894 2014 2694 138 0 68 1196 1366 2826 2546 3-Hydroxyanthranilic acid 1282 1312 208 296 4440 4650 388 404 258 274 1748 1624 4630 4300 68 226 104 70 560 594 496 506 304 516 1678 140 506 532 78 164 62 122 3-Hydroxymethylglutaric acid 588 850 776 430 672 986 1628 2346 412 516 7066 8734 1052 832 554 770 0 1052 2372 2924 408 414 20420 19208 1294 372 818 904 928 1134 2368 1374 3-Indolepropionic acid 2310 2422 13170 12988 656 958 1390 1304 2448 0 840 162 830 898 0 0 158 0 1224 952 0 0 382 0 3516 3302 0 72 0 174 134 0 3-Methoxyphenylacetic acid 3682 3062 6092 5404 236 0 768 582 618 676 1264 1348 0 0 3112 2830 0 0 1036 1266 2312 2024 1198 1148 2566 460 0 0 3370 4080 466 0 3-Methylindole 4178 3772 1142 1164 438 744 1332 1662 2226 1484 3818 3928 602 868 2796 2286 860 778 1714 2278 5392 5124 2150 2202 4872 0 452 0 7742 8254 1582 0 3-Methylxanthine 100 838 820 954 1246 1092 1094 1160 942 1652 1172 1464 1138 1052 1332 962 1126 1026 1102 978 1590 2200 902 632 1762 0 1456 0 0 0 1404 1282 3-Nitrotyrosine 6244 4856 1392 1738 0 5190 732 814 1214 1526 1372 990 0 3362 820 688 674 956 1360 936 1004 1136 540 202 572 5222 482 466 1292 0 3080 0 3-Pyridylacetic acid 3666 3262 5334 5572 3998 4812 1460 2088 2732 2580 3140 2960 4020 4094 2186 2724 2350 3094 2130 1678 8580 7310 19272 19252 2904 436 1028 954 3286 3070 5546 4988 4-Aminophenol 3284 3040 1206 1700 98724 94006 3414 4020 188 298 0 0 90098 95394 584 668 81270 75722 1274 1566 18798 18548 43428 38802 0 0 4376 3732 1080 1620 63420 63528 4-Ethylbenzoic acid 1122 1106 772 730 704 686 1032 1168 1708 1586 1228 1088 1134 984 1852 1906 1552 1308 1284 1072 2052 2422 1688 208 1050 282 1366 1454 1268 1506 1600 1068 4-Ethylphenol 1122 966 1080 760 738 956 1192 1104 964 0 0 0 904 0 906 600 1070 0 0 976 1036 1054 754 0 0 916 1168 0 1142 744 0 1100 4-Hydroxyproline 2656 2572 2090 2202 2010 2422 2526 2734 2700 2302 2800 2960 2456 2712 2218 2446 2828 2940 2970 2160 3008 3296 3146 2462 2410 2576 2864 2822 2738 2590 3312 2060 5-Hydroxy-L-tryptophan 1140 1032 292 552 1194 318 836 500 446 1346 2124 1798 208 1276 1142 612 738 502 490 1106 1190 728 7452 6420 2396 886 164 310 2826 1766 1462 270 5-Hydroxymethyl-4-methyluracil 1484 1056 5186 4652 760 894 494 622 674 584 1076 1274 1178 950 1012 1330 1272 1934 190 532 646 198 1974 1794 2016 244 164 228 28250 23700 356 512 5-Methoxytryptophol 934 776 656 1076 1398 1032 1678 1402 1550 1750 1342 1332 1008 822 1276 1070 1040 950 1834 1246 1570 1790 1866 1354 1076 176 1354 1406 884 582 2046 1900 6-Methyladenine 2666 2028 7512 8380 100 2386 0 2378 2192 2418 872 680 1396 1716 2118 2052 1498 1768 848 996 1614 1610 4044 2976 1016 148 1570 1768 12786 12998 1978 1508 Acetaminophen 17862 18294 8994 9638 617230 605030 23476 22894 1500 1708 176 134 621606 622396 3116 2658 544434 533856 7768 7618 122784 125388 204836 177972 204 88 26348 27062 4612 4540 389234 388928 Acetic acid 3316 5250 7940 7792 2334 1444 1966 2528 2848 1986 3102 2112 3278 1548 1492 1274 1598 996 1250 1252 3708 4102 4448 5710 4622 108 1014 1874 2524 3602 1474 1778 Acrylamide 16722 19046 8468 8988 8236 7732 1524 1628 5824 7680 8594 6460 5798 7214 1064 1854 1118 962 3684 3298 6334 6350 10516 10464 9794 1020 1192 1484 5588 6564 1082 1154 Adenine 4852 2898 8094 14224 0 784 10872 16356 7754 8356 4200 4792 6810 7900 2822 3524 10472 17522 1884 13588 10654 10374 28770 30372 17418 6244 7770 7072 7006 7510 15268 15996 Adenosine monophosphate 12370 15916 47158 68098 0 0 7842 66038 2628 1694 748 898 3254 1486 9778 8438 192 186 8124 10648 990 586 2316 2818 10574 612 2160 2200 250 2434 6734 4416 Aldosterone 1506 1376 816 860 610 530 1476 2018 576 678 948 1006 702 570 5818 5444 0 462 12186 11504 474 932 3476 4068 1162 570 242 592 5520 6448 0 254 Alpha-Aspartyl-lysine 1228 1328 1294 1650 698 594 98 1114 1542 1552 982 1274 0 1106 1866 1588 0 0 1844 1882 1094 514 1162 3792 2760 282 1260 238 3016 3168 590 3056 Alpha-hydroxyhippuric acid 2220 2660 1108 892 558 586 304 382 906 466 1296 800 218 406 1202 1276 468 228 580 620 1486 1530 3142 3144 1950 94 666 344 1278 1498 470 644 Alpha-ketoisovaleric acid 3110 3352 1486 1364 990 466 1620 992 1076 1242 2604 2900 650 534 2096 2082 662 610 2042 1338 4050 4618 2176 1980 4108 0 470 364 6162 5632 1078 1004 Alpha-N-phenylacetyl-L-glutamine 3888 3862 126 270 428 322 8498 9166 2582 2652 1244 1646 132 380 2490 2526 168 224 1606 2328 3564 4424 834 966 3422 212 218 218 2188 5938 152 210 Aminoadipic acid 1142 1100 2512 1962 1636 1224 630 550 494 354 326 198 878 1156 194 416 294 366 182 252 276 358 2936 4426 1256 450 200 194 1402 1574 2506 1928 Androsterone 992 1166 558 564 1698 1796 1384 1470 818 1194 1266 1464 1478 1874 1384 1740 1970 2064 1720 2074 2424 3384 1902 100 1904 0 2496 2524 4142 4202 4284 3586 Anserine 2992 3092 2882 0 3182 2820 1996 2204 4392 3852 5040 4254 3932 0 3374 3342 3208 4064 4408 4180 3186 2736 2592 0 3040 3370 2054 2056 1746 0 2202 0 Aspartame 23676 25594 4126 4714 1558 1970 1152 1072 7690 6126 926 962 1916 2242 18344 17178 582 390 6852 8514 9934 8986 18208 21342 12488 206 1120 936 25536 19438 552 678 Asymmetric dimethylarginine 3854 4190 5422 5840 1034 1170 1424 1320 608 644 802 340 682 1072 1288 2102 422 442 668 550 1158 1616 1576 1614 2142 308 78 126 8828 7900 510 524 Azelaic acid 3726 3778 3004 3380 1838 2378 2316 2230 1844 2116 3612 3294 1604 2434 2256 2724 2598 2548 2858 3104 7346 6328 2636 2442 2656 234 3952 3198 2018 0 2824 2866 Benzaldehyde 20684 19482 36212 32830 1204 0 3960 3556 2932 3414 1828 1554 1600 1448 14494 13080 1420 1192 6690 6606 5084 4588 7092 9704 12574 460 890 1182 53306 56884 1170 980 Benzene 858 812 1298 2010 688 632 814 998 1162 962 1210 1662 1144 1214 876 982 1272 692 1220 1252 3416 2668 1676 378 1450 226 1014 778 1256 1436 832 956 Benzocaine 27356 29336 4728 4416 7364 6940 6034 6230 20832 21264 9658 8630 8316 6154 37486 38586 5126 4842 21430 21512 9312 9532 28800 25646 26074 2156 9002 7414 33364 34032 4386 4892 Benzoic acid 1624 1610 400 436 500 568 640 1060 868 720 566 502 812 774 1320 1062 528 618 692 856 646 1070 1172 1110 1504 0 734 832 1322 1220 604 614 Caffeine 92556 90598 87996 87958 457632 455716 334336 344696 2738 2780 114674 119438 442758 441960 1544 1638 237514 249440 878 742 157474 159358 119864 115198 1350 154 26176 25006 23626 27076 1022 910 Chlorpheniramine 1014 636 1162 1208 1830 1248 166 890 1590 1858 2032 1904 4844 6726 884 980 3574 2438 1492 1364 988 1038 1810 1870 2380 320 1078 1036 994 1192 4406 3526 Cinnamaldehyde 2186 1872 338 274 2602 2502 1842 1508 4434 4506 1896 2286 4106 4370 3130 3274 1372 1746 2760 2448 1638 1646 1180 1108 3466 542 5392 4888 2440 2062 1878 2230 Cinnamic acid 21422 23820 1726 2078 8226 7816 10700 11162 14994 12668 18350 15932 9926 7252 15006 15982 11716 12664 12664 11548 21182 20800 21966 21158 25666 284 6144 6106 34644 33482 3606 3856 Citrulline 6568 6346 1398 1370 3416 3632 1086 1030 2442 3028 18360 21692 3934 4242 5882 6202 1156 1200 7130 6958 6348 5876 2952 2488 6726 1940 1414 1894 8820 7396 2414 1868 Corticosterone 5562 6364 3564 2224 1994 2820 3958 3756 1580 1150 4074 6066 4120 458 530 0 0 0 2410 2428 4892 6072 2436 2968 880 556 1056 1012 6438 0 0 0 Creatine 10012 7864 10752 11930 12066 13844 11330 11838 8562 8742 5072 6058 10822 12718 3856 5290 9712 11856 2648 3628 11756 10804 26620 27574 8214 546 6140 5460 17834 16354 19198 15946 Creatinine 5240 4676 19502 19612 4306 4560 5812 7304 4736 5016 1430 1350 4020 3726 4864 4872 904 712 530 1288 5868 5784 5462 5846 5684 390 786 584 16456 12752 2290 2014 Cytidine 8362 8508 2244 3612 7418 7636 2306 1802 11176 10716 1506 1480 4436 4748 726 258 2020 3444 1838 2472 1230 1450 8560 9304 4806 0 1240 0 2426 2388 3424 3534 Cytidine monophosphate 2598 2192 864 1218 896 862 3450 3686 974 1094 380 326 1096 1198 890 1244 734 878 1170 1148 456 428 478 522 1120 462 854 1026 892 646 2064 1862 Cytosine 6456 5280 3160 4272 0 0 428 3030 4678 20094 1090 0 3218 3372 6362 6782 2506 5420 0 9324 0 0 15654 13648 11118 2250 3020 3098 4048 5366 1522 1300 D-Alanine 2780 1784 2048 2110 2138 2788 1292 1220 1424 1190 1432 1320 1712 2300 832 890 1334 1402 960 1250 1354 1670 9732 9356 1500 276 646 756 4362 3494 3318 1950 D-Serine 9494 8860 2212 2264 6304 6870 774 782 7852 6712 2338 2332 8614 8740 354 408 9184 10548 740 814 2412 2922 1006 936 7210 204 2834 3228 3850 4296 128 140 DCMP 1990 1898 762 1186 180 298 0 126 362 1010 222 0 240 0 1892 2406 0 0 304 2698 200 104 124 0 1290 826 0 92 3238 298 0 112 Deoxyadenosine 1868 1858 382 5228 1146 1256 352 400 2746 1234 994 640 1108 318 1814 552 1766 2478 2572 606 772 744 4806 5950 11346 272 722 684 836 5410 0 510 Deoxyguanosine 0 4334 0 35746 2378 168 68178 98 5486 0 1640 552 4952 306 1600 3782 2898 202 14006 0 692 728 61858 68490 0 300 188 8882 0 5844 396 7270 Deoxyinosine 3910 3572 1926 2182 0 208 436 328 1318 1828 736 704 0 0 4592 4230 0 0 2298 2776 1690 2048 3508 3740 2814 208 282 264 6710 7942 0 208 Diaminopimelic acid 2454 1796 486 556 662 576 434 570 538 468 192 114 668 882 2606 2522 246 166 380 476 724 374 4142 3634 1556 0 140 0 4310 4676 358 294 Dihydrothymine 12526 9332 18478 18626 710 804 6630 7224 656 598 1308 1252 406 696 1008 1436 1456 1576 1158 1372 1116 1136 2066 2052 1388 528 144 352 5114 3990 548 138 Dimethyl sulfone 932 692 0 82 1544 1130 2798 17540 1848 1524 1176 1278 900 1112 566 324 92 164 414 468 1134 1010 1344 1052 2616 154 858 828 0 608 1112 1242 DL-2-aminooctanoic acid 13298 11066 8378 10630 1590 1716 2202 14334 2042 2402 2542 2892 1308 1744 1552 1636 1506 1754 1252 1404 10774 9916 24434 30126 4898 314 656 1042 9340 10630 184 730 Elaidic acid 958 988 864 1054 1010 1204 1440 1578 1490 2284 1684 1434 1928 1960 1850 2282 2104 2406 2188 2006 1790 1714 2054 286 2126 2810 2256 2272 3064 0 1934 2252 Estriol 3932 4014 792 0 400 0 0 626 214 572 500 592 494 274 1780 1084 0 130 1882 2220 4434 3646 2264 3340 660 172 0 0 7648 7622 158 0 Ethanolamine 1374 1102 778 766 952 1178 7218 7902 1362 906 944 902 992 998 918 964 822 912 978 1064 886 1092 1430 0 762 736 804 800 1006 1014 750 944 Gluconic acid 1472 1576 0 0 8568 9728 0 0 0 0 0 0 3838 4324 0 0 36148 38600 218 0 0 62 17946 12948 0 0 398 322 386 604 0 0 Glycerol 3970 2986 1242 1678 2734 1384 988 2416 9966 1438 2048 1434 642 1226 0 5972 5450 6802 0 9446 1646 1908 548 0 0 236 0 3082 16670 18428 3560 3286 Glycerophosphocholine 7742 8342 3168 3436 0 14668 0 2252 0 0 422 0 8904 10424 1952 2220 0 2204 0 3204 418 366 468 602 3090 0 596 1054 0 2858 658 514 Glycyl-L-leucine 20818 17942 5760 5482 1284 1672 4478 0 5378 6332 7226 6512 1450 1394 33510 32782 858 534 12246 12140 10436 11274 17012 20050 11992 266 788 668 27840 27448 648 744 Glycylproline 89364 79276 7334 7696 98762 119840 8852 7818 59656 59302 57242 54952 86856 109080 22852 25614 46222 61784 49286 52450 21834 18722 37854 36846 124332 1694 35092 36138 27102 24832 36350 29732 Guaifenesin 1526 1500 1802 2014 1758 1684 1990 1688 2042 1940 1886 2074 1924 2048 1672 1970 2838 2546 1706 2284 2476 2460 1408 224 2232 134 2136 1992 1922 2162 1820 2008 Guanidine 1182 2310 1042 1556 2652 1324 2048 834 2566 448 1380 234 3028 614 1468 290 1488 724 2476 454 1146 804 4250 4678 418 536 656 954 0 1910 1358 2108 Guanine 10364 11278 13420 19420 958 0 9114 21956 4926 3684 12892 13018 8788 9246 38420 40456 3962 3572 8810 3732 10620 9312 16726 17004 26154 7976 4562 4480 2698 2758 6678 2024 Guanosine 5618 4282 192 2076 1004 1166 9250 0 3576 0 3066 0 2352 40 2720 0 2234 0 1906 0 622 906 14850 17364 13836 498 1488 1540 120 546 0 976 Guanosine monophosphate 4324 4402 5080 6322 760 574 20896 16056 722 386 318 300 1366 792 2356 1462 68 0 2004 1616 258 376 646 282 2278 0 964 1366 678 330 1682 2090 Histamine 1622 392 454 0 2058 2548 1150 944 1914 1864 1276 938 3296 1914 500 406 460 662 0 862 832 244 6078 6004 1162 292 782 816 1080 496 272 400 Homocysteine 1208 1424 1080 1956 3318 3326 1546 0 344 0 2282 222 3676 0 434 262 648 232 924 110 1124 1178 1050 1270 1076 0 1172 1030 1886 3876 894 778 Homoveratric acid 1288 1414 1698 2498 456 544 892 1278 1176 1176 1644 1806 576 444 1284 1196 1428 1210 1548 1462 1916 1948 878 204 1074 168 960 1352 164 346 898 750 Hyodeoxycholic acid 886 796 406 624 874 844 2000 2858 3528 4058 4890 4296 6266 6556 8066 9762 11814 14704 15604 16860 13884 15416 12094 1908 0 12228 1686 0 894 14462 12320 0 Hypotaurine 12544 11068 5968 6424 1298 1860 4382 5320 4462 3296 4284 3382 1582 1150 4758 5778 1260 1518 5122 6890 11748 13790 9644 6824 6224 0 1330 1736 18274 30498 1744 2182 Hypoxanthine 51970 55340 0 32806 1400 714 3356 0 20984 0 7342 0 0 0 58082 0 0 810 38106 0 27690 28740 59744 65464 49250 136 1168 1218 0 108646 0 1728 Indole 14138 12404 3004 3370 1844 1662 4882 5566 4046 4216 10474 10930 1920 2050 9332 8730 2856 3258 7002 5934 16548 15084 7184 6598 13376 336 1470 1170 27672 27674 4448 4394 Indoleacetic acid 6690 6636 37416 37824 3288 3142 2346 2184 5174 4396 5356 6236 2866 2838 4562 5542 0 112 2330 2604 26102 27882 702 150 27930 210 582 604 462 318 138 0 Indoleacrylic acid 204994 199380 58238 58858 28618 27824 79428 89174 73796 81032 187942 196682 30776 30736 169706 165352 39370 44604 116324 113744 264312 259576 91362 90194 276940 4106 26584 26332 452410 444444 69508 71062 Indolelactic acid 798 1224 4084 4218 92 268 1614 1592 620 802 160 372 184 268 924 1096 426 624 488 910 1382 1284 486 130 1810 0 266 0 8336 7056 0 432 Inosine 13016 15130 2234 1884 836 602 27842 0 2056 0 2040 76 1472 0 1820 0 1444 0 1482 0 1380 1066 11392 12322 6626 0 1158 918 548 2026 0 644 Inosinic acid 1020 1108 922 972 1012 1146 1262 1524 1458 1578 1766 2046 2024 1980 1506 2280 2008 1744 2060 1544 1734 1744 1536 148 1850 1688 1640 1774 1646 1596 1526 1610 Isopropyl alcohol 1236 1286 1594 1098 1090 1782 4668 2058 1450 1862 2610 1420 1978 2160 2762 1796 2090 2340 1992 2002 1082 1344 2258 1736 2414 1122 1592 1986 1876 1946 2578 1722 Isovalerylcarnitine 1168 1164 458 0 8204 5668 9456 10096 4346 3980 2480 2382 5332 5982 0 0 2834 2600 1554 1284 3468 3076 896 1054 1004 0 3468 3514 2142 2242 30934 32186 Isovalerylglycine 312 1514 826 590 306 156 770 824 6192 5402 5682 6744 200 140 212 332 240 94 5352 4548 1832 2014 620 250 218 200 2134 1840 478 630 70 146 Kynurenic acid 3650 4262 4684 4742 1578 1150 2716 2768 1574 1960 834 558 1120 1412 4814 5508 788 820 764 700 4938 4634 3574 4516 1558 88 236 434 7106 7456 0 80 L(-)-Nicotine pestanal 306 434 6544 7742 346 0 494 468 422 292 292 328 260 0 536 462 1426 1088 224 228 627828 621362 910 700 434 268 510 432 170 496 612 376 L-Acetylcarnitine 0 0 2286 4410 37540 44382 72248 0 18792 18972 0 0 0 0 0 0 0 0 19842 21230 0 0 0 0 0 332 122 0 28520 29430 30406 24218 L-Arginine 20014 17414 832 1216 23756 32440 7678 7782 11632 12928 36910 40502 31444 34640 12548 16962 31518 34864 25196 28916 5472 5870 3874 3524 9254 1148 9240 8006 28706 24874 26726 24790 L-Aspartic acid 3186 4162 8880 6358 1364 1680 9958 27100 1210 842 1046 1440 1286 692 1262 504 1498 754 1846 1994 832 1224 2590 1824 1484 186 406 754 1492 2096 638 1294 L-Aspartyl-L-phenylalanine 8184 10236 1818 1562 706 682 868 922 2304 1760 460 484 582 570 13138 13736 0 162 5280 4594 5022 5298 6508 7440 5292 614 446 464 11330 9782 416 192 L-Carnitine 23762 19244 6180 7148 25228 26252 17440 15398 14332 16180 6252 7190 19990 22270 16698 17898 5574 5878 8974 11280 26282 27348 33760 31212 16344 0 4810 5218 28772 25684 13090 10722 L-Dopa 5440 5002 1442 1830 1592 1804 2032 1812 3928 4156 8488 10070 1432 1994 6700 6982 492 808 5452 6536 8246 8022 1624 3034 5034 392 1604 1400 16966 16512 1450 1230 L-Glutamic acid 5628 5782 3740 3810 2280 2176 5560 6222 1412 1962 6742 7116 2180 2742 2180 2516 2586 2498 3948 4320 5284 4714 11872 9646 3884 1480 1544 1140 4636 5120 1806 2160 L-Glutamine 7908 7646 3688 2906 8578 8392 1324 2676 5296 5822 3330 2916 9886 8000 3398 5048 5644 4338 3286 5140 2660 2450 10722 6416 4364 1176 2996 2944 14776 10698 1172 1210 L-Histidine 4748 5660 2696 2446 9368 6690 2092 1312 4836 3996 2212 2158 8484 5276 2080 2794 2990 2784 4598 4262 1922 1810 5256 4800 6254 456 8056 7964 5284 6574 11076 12620 L-Lysine 7348 8102 5190 5048 2520 2092 2506 2810 3104 3202 3440 4138 2800 5524 4980 6078 1962 1216 7100 6584 3850 3858 11468 9214 5042 0 1926 2472 9824 11888 2768 2740 L-Methionine 0 9748 6052 4058 0 110 2984 3952 1966 0 20018 18200 1786 770 18064 13938 1014 882 4570 8160 8034 8374 1914 2096 10786 70 804 1378 7604 8436 2326 1988 L-Norleucine 14948 12916 3158 5906 3144 3168 2418 5446 4968 5040 6050 1730 3748 3322 28900 13254 1028 926 11854 10894 9414 13730 32164 32736 15348 1932 956 0 29860 25456 0 0 L-Phenylalanine 266024 265222 17888 18354 97806 96380 121182 116862 153472 148930 198844 194574 102016 93906 164634 172450 121502 126886 137976 139430 220208 233030 224676 240880 263030 26464 67432 63882 364308 352146 40824 38574 L-Proline 36948 31936 28668 29410 83736 94178 10058 11112 17388 19700 18396 24192 64150 91546 8560 8534 10846 12232 3860 6874 10078 9808 15158 15608 23676 6454 5490 3096 22866 16708 25976 22582 L-Sorbose 21188 18606 22412 21426 35966 32302 55452 56972 448 456 16072 14650 34020 33156 282 220 19104 18048 0 162 17002 17330 9776 8710 246 288 8232 6618 3114 2604 806 636 L-Tryptophan 39416 41150 13866 13300 7754 9126 20010 19864 17072 17718 39366 41726 11058 11630 36136 34592 14046 14746 23240 23700 65790 60034 19394 19278 51884 2136 5436 6264 77096 74398 24306 23038 L-Valine 52788 51626 82998 91548 65176 69194 23082 21920 25300 22990 31474 31070 54008 57576 17110 20096 18434 22366 9808 10298 12284 12162 65734 66718 46500 14816 5512 5860 40394 38542 5682 5350 Mannose 6-phosphate 582 440 340 180 512 714 812 818 278 160 9040 9526 720 672 788 828 1096 1108 3346 4202 0 0 4634 4426 1010 832 1152 962 538 438 2292 1838 N,N-Dimethylformamide 7190 7920 1290 1646 5342 7282 3122 3022 4542 4370 1480 1590 5606 6778 2806 3246 3626 3670 9514 9454 4862 5090 15838 14312 2334 0 5390 4684 15496 15912 6018 5122 N-Acetyl-D-glucosamine 2376 3330 1386 1404 2228 2268 668 252 0 0 1854 1958 2294 2424 1606 2038 0 1564 990 934 484 390 24550 22922 1822 1138 276 304 2956 2324 3768 2928 N-Acetyl-L-alanine 6952 7428 7210 7152 7464 7334 7270 7640 6936 8460 7606 7876 7372 7222 6816 6924 7014 6988 7966 7042 6712 6686 6264 6126 5044 4970 6854 6198 5574 6054 5740 6334 N-Acetyllactosamine 994 1006 566 380 1588 1660 258 154 1188 1062 1230 1376 1668 1702 1144 954 1700 2072 698 700 312 256 8548 8100 984 210 234 404 2152 1938 2154 1522 N-Acetylneuraminic acid 6874 5536 1538 1220 7332 6808 1520 2224 2994 3418 4444 5308 6356 6946 4684 5492 10092 11240 2404 2902 3938 4014 16996 16674 15936 0 2000 2056 5878 5984 29686 26432 N-Acetylputrescine 8988 9196 3308 3684 5162 5984 0 730 2388 1924 1240 1478 4462 4942 2170 2540 1202 874 646 662 1742 2086 4188 4590 5398 186 0 436 13458 13122 1156 770 N1-Acetylspermine 4552 3432 4804 3996 484 236 1032 1354 378 282 462 400 140 142 718 392 204 102 962 142 6630 6180 7848 8436 1328 108 352 332 9966 7650 1730 1366 N6-Acetyl-L-lysine 20838 16358 13372 16368 7458 6930 3822 3544 3108 3424 6948 6762 5108 6300 6666 7238 2128 3920 4324 0 8474 7990 16328 13304 5250 4662 182 568 34940 32822 2410 1956 Niacinamide 29278 31422 14314 13890 0 460 100316 91538 2210 594 812 0 940 784 1402 220 4362 584 2832 0 1334 980 25204 24386 2448 424 1520 1422 0 1168 0 2812 o-Tyrosine 10362 10658 2458 2490 7874 7318 4388 5170 14250 16046 14776 15940 8746 8650 9380 9554 6782 7558 11006 9408 4324 3252 13504 10524 18342 1792 8074 8060 6814 6888 17280 17116 Oenanthic ether 564 634 684 762 1102 986 770 1078 942 970 902 1070 974 1354 958 1516 1402 1388 1128 1812 1184 1814 1150 0 1186 1672 1268 1300 1980 1840 1522 1294 Orotic acid 1530 1496 268 1116 212 184 466 830 698 836 768 770 160 104 256 620 1028 1790 950 620 448 416 1756 2014 486 0 408 110 1142 752 0 0 Oxypurinol 26848 137608 34730 58078 13064 2956 23322 0 29258 14938 16434 8032 12138 3556 44150 19346 19476 7428 45618 17638 93600 64648 89944 1166 28920 0 10544 11792 51198 123466 7800 22848 Pantothenic acid 15458 16798 25608 28774 0 1064 7176 8682 0 1274 3122 0 0 1484 3464 3114 2096 1688 1296 1782 8882 6642 5762 6108 7110 130 1156 870 20452 26570 2786 3556 Paracetamol sulfate 870 1008 396 412 6970 6694 1912 1754 100 78 0 0 7254 5096 182 170 2062 2316 242 238 3668 4020 1898 1652 104 0 72 182 1010 760 614 896 Perillyl alcohol 1288 1344 1366 1286 1734 1644 1866 1850 2256 2560 2378 2584 1782 2450 2008 2454 1586 1488 1948 2636 1872 2406 3300 202 2046 1768 2100 2300 1848 2210 3108 2550 Phenol 140 3316 130 132 948 112 1118 114 2360 82 1410 160 1224 92 1290 96 1530 82 1432 0 2882 4124 2360 98 160 3044 116 1130 160 0 88 2184 Phenylacetic acid 3008 3604 3254 3840 3972 4972 4278 4234 4196 3684 4614 3952 4896 4626 4638 4678 5192 4538 4608 4518 5384 4926 5918 70 4334 3080 0 140 5130 0 94 120 Phenylpropanolamine 1932 1312 842 1070 0 0 1128 1556 940 850 1378 1278 0 0 0 0 172 0 1440 1420 894 1050 862 716 0 0 1498 1402 598 426 342 444 Phthalic acid 564 458 0 0 340 330 414 380 530 498 568 764 670 554 1008 1274 1144 1082 474 570 566 792 1802 1914 0 220 228 92 1254 1490 1702 1360 Picolinic acid 34544 36074 15218 9558 1968 3538 2994 6010 5510 6160 8354 7486 5126 4296 10402 9140 3754 3062 6798 9596 23344 24710 41076 45220 40006 0 7194 7514 35132 33866 4718 4836 Pipecolic acid 4428 4958 1388 1482 2570 3068 1284 1260 4024 3258 8160 7046 2064 1920 4740 5132 1528 1542 5192 5780 3616 3776 1736 1722 2214 1312 1628 1354 1364 1864 2478 1788 Pregnenolone sulfate 1546 1128 926 880 1366 1164 1164 1060 932 874 1232 1138 1404 1018 1314 1366 460 970 1492 1358 504 576 6806 7588 1286 0 594 476 2610 3040 782 684 Propanal 3408 3278 1784 1836 666 656 924 976 724 638 2658 2828 528 894 654 714 730 1130 748 698 7700 7830 634 818 720 384 728 984 1256 1720 196 100 Propionic acid 4360 6112 11890 11156 2802 2750 2816 2912 2536 2194 4342 5120 3160 3196 2248 2066 1102 1350 1566 1494 5170 6336 2884 5460 5078 832 1486 1162 2668 3138 1090 0 Propranolol 25732 14068 0 0 658 0 2110 9336 3316 9672 1882 0 776 1600 12278 19158 396 942 9530 12880 0 8068 24792 1618 19156 3630 1938 1058 55966 37692 922 488 Pyridine 737732 726206 757156 0 4858 7038 742726 769466 730160 762488 776558 762208 12068 14456 649138 687500 37932 51664 0 770410 778510 769752 744482 729750 315884 24206 778936 770866 686352 734308 129138 130796 Pyridoxamine 9682 14998 2498 4288 14486 7472 2030 1054 10036 3794 3988 2738 16730 2732 5430 2400 9844 3056 6122 2724 8076 7344 5262 5572 9762 1540 2942 5714 2070 3168 754 2096 Pyrocatechol 1934 2826 166 160 2274 2758 2078 1722 3848 4206 2516 2208 3608 5106 3788 3100 1344 1126 2068 1854 2032 2598 1554 1592 3752 834 106 198 3964 4348 324 342 Pyroglutamic acid 9118 8750 1650 3160 3452 3468 9636 11314 2844 3470 12294 12262 4384 4692 2458 3422 3162 3608 3766 4264 5096 4814 8300 8420 4744 1822 1878 1858 8658 7320 2522 2442 Pyruvaldehyde 196 1732 0 3686 2258 0 2878 232 1028 192 488 230 2322 166 1884 0 1796 198 1362 288 1090 1184 7824 8548 3346 184 840 1058 0 8656 302 1834 Quinaldic acid 1056 1244 1524 1140 37546 33862 2270 2220 256 306 0 160 36224 33332 344 340 37912 33412 518 362 7034 7510 5804 4192 0 0 3312 3300 384 274 19870 19894 Riboflavin 2752 2920 3814 3828 402 400 1562 1842 628 806 928 942 180 656 434 206 1102 1146 910 672 1948 1944 2930 3772 1666 0 262 208 2156 2296 360 74 Ribothymidine 7982 6440 1120 1162 3750 3674 1008 118 4588 5280 1388 1232 3032 3520 1394 1830 1420 1704 1246 1014 1054 1068 6892 6066 4238 206 1102 860 6902 6756 906 836 Scopolamine 1954 1850 0 868 936 834 482 270 754 736 1242 1866 880 982 1780 1648 1144 808 1338 0 720 574 2094 1720 914 1158 456 356 1870 1696 666 568 Sorbitol 820 940 0 0 1472 1588 694 1150 1952 2022 2870 2988 2076 2196 1370 1556 2284 1794 1450 1718 578 480 440 532 1050 530 952 1176 1148 862 748 838 Sphinganine 0 0 0 136 0 2540 0 0 3368 5172 1398 1490 3422 3918 5420 7162 4018 4676 7672 8344 4248 3262 50932 0 2136 2726 4204 3858 15002 14904 6642 0 Sphingosine 1048 942 992 914 1078 1256 1076 1376 946 1270 1108 922 1136 1270 1572 1934 1070 1060 1086 1116 1416 778 5896 2192 1526 1098 1070 910 1674 1180 1008 1148 Stearic acid 2024 1610 1720 1696 2082 1704 1894 1574 1800 1776 1618 1450 1436 1976 2056 1678 1750 1754 1586 1662 1580 1588 1708 144 1488 1736 1594 1710 1422 1644 1536 1940 Succinic acid 92 958 86 2550 1832 246 2532 0 406 0 158 0 2084 0 1586 0 1408 0 1078 0 810 966 5086 4480 3016 0 216 564 0 4772 0 2046 Succinylacetone 19352 18974 23548 21862 10104 10754 13470 11002 10626 12676 20810 19586 16850 16886 5436 5126 19672 21032 7160 8354 13470 14838 12624 0 12862 198 3606 2902 9650 9398 3936 3436 Syringic acid 330 530 390 198 716 222 1016 1266 976 1180 1158 1058 0 688 848 894 1392 1102 1032 794 846 1024 280 518 986 206 2306 2188 0 170 84 174 Taurine 2798 2122 1706 1762 972 996 2096 2090 1098 1336 1704 1848 856 676 1186 1466 1270 1244 2938 2836 2716 2548 2644 2074 914 274 802 918 2852 2820 654 658 Taurocholic acid 984 786 0 0 350 0 1142 1430 606 944 770 914 194 272 686 710 976 1178 562 642 1510 1706 2002 1838 1100 0 302 422 21602 20338 336 0 Taurodeoxycholic acid 734 740 0 0 264 0 1374 882 990 1466 0 0 202 0 3132 3666 0 0 1778 2194 0 0 1748 1458 1508 314 0 0 1986 1738 0 0 Threonic acid 115286 109390 30350 17278 3806 4032 253672 2540 17876 22470 18206 7448 6860 1610 10998 64882 8924 296 11472 38014 9348 9838 105048 110064 67492 1138 5940 5536 111514 19330 1584 4096 Thymidine 4786 4796 4802 4550 1616 1736 1424 1720 1724 1874 1832 1644 1728 0 0 1152 2446 1344 1926 2562 3468 2916 10886 10094 5424 0 980 976 1724 2040 716 350 Thymine 58778 31692 110202 92312 1706 2742 2258 314 10068 350 2666 1886 2058 194 19244 3096 1084 440 0 146 17766 14004 25028 25750 15566 3342 1304 1292 44784 51572 0 4266 Tiglic acid 46998 45954 69200 68800 54398 57586 14706 14284 17370 17012 16684 15662 45796 46216 10290 11088 11688 13464 5080 5006 6784 7082 43266 39158 38276 1782 3312 3456 31602 29486 2824 2812 Tiglylglycine 1474 1532 1360 1490 1944 1474 1588 1882 1752 1808 1826 2142 2298 1500 1666 1858 1508 1458 1340 1870 1254 1254 1210 1348 1322 1114 1286 1260 1492 1332 1018 1188 Traumatic acid 694 1084 938 1144 900 700 1176 808 1570 1338 1214 1566 1048 1534 2886 3632 1412 1674 1066 904 1298 1614 830 930 1466 314 1622 1252 2506 1830 958 928 Trehalose 1376 1284 1140 1494 1498 1358 1402 1720 1476 1422 1396 1642 1492 1552 1494 2156 1676 1248 1634 1886 1534 1466 1288 1460 1530 0 1830 1496 966 844 1410 1984 Trimethylamine 68722 66276 71308 77692 11794 14804 31450 36824 14894 14332 28774 28964 13126 13104 13482 13430 16830 16976 18622 19974 46972 59064 70898 72816 30072 18560 6910 5138 79182 71664 11908 11496 Tryptamine 314 236 212 224 1274 914 928 848 1376 1208 1076 1152 1418 1134 1024 1112 1596 1802 1422 1952 1588 1390 2214 1776 1282 244 1140 76 1770 1954 1874 1506 Uracil 9356 10728 7114 8958 234 0 158 3656 2062 3022 2684 2728 1012 1490 4262 4028 418 2668 3756 4860 7676 7262 4442 3652 10202 570 1576 900 0 7568 3260 2426 Urea 3106 2682 1426 1648 12458 14618 8316 12604 8210 7266 7578 9190 11596 9728 5766 4668 11154 11172 7224 5710 1352 1378 1708 1708 1636 1556 8052 8176 2138 1648 32826 36176 Ureidosuccinic acid 3222 3292 3750 4372 2152 2154 2656 3240 3108 3832 4790 4510 5452 6210 3220 3054 14610 16362 2426 3098 4632 4556 0 122 3324 2704 1972 2552 2898 3090 2926 3634 Uric acid 15418 31620 12428 16310 185158 79386 138976 52948 70450 31940 155152 75736 141008 49416 96542 44246 131796 46990 36362 16022 143838 127880 858 646 121592 2626 211642 249202 1068 2264 150318 281208 Uridine 16348 17032 20366 20362 17154 14560 20420 20604 23732 21808 34674 33674 36954 41950 23660 21906 74608 80088 18526 21302 28450 28574 18234 360 20314 21138 15804 15486 21036 18448 23268 22414 Uridine 5'-monophosphate 2712 2334 1954 2480 1286 1194 4628 4716 532 838 142 212 1602 1880 1712 2252 244 292 1826 1664 222 248 508 580 1052 2234 846 1020 362 420 6920 7670 Uridine diphosphate-N-acetylglucosamine 184 0 0 0 1358 1710 648 1112 208 0 2056 2212 1132 1444 0 0 1826 0 0 92 1048 1008 0 176 0 0 740 490 114 154 5200 5258 Urocanic acid 1030 816 1122 1066 750 1048 1148 1332 1378 1446 1392 1188 922 1384 1288 1680 1320 1184 1400 1168 992 1188 1298 734 1584 550 1766 1168 1284 1312 1294 1184 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Formula RT [min] m/z meas. M meas. AQ Boxplot median (R)-Lipoic acid C8H14O2S2 1.47 207.05107 206.04379 2110 1484 1,3-Dimethyluracil C6H8N2O2 2.92 123.05527 140.05863 2120 6718 2,2-Dimethylsuccinic acid C6H10O4 13.98 147.06534 146.05806 2120 2010 2,3-Diaminopropionic acid C3H8N2O2 13.98 105.06986 104.06259 1110 29160 2,4-Diaminobutyric acid C4H10N2O2 15.02 119.08554 118.07826 1110 4368 2-Furoylglycine C7H7NO4 1.87 170.04299 169.03571 2100 1392 2-Pyrrolidinone C4H7NO 7.68 86.06044 85.05316 2100 736 3,4,5-Trimethoxycinnamic acid C12H14O5 10.3 239.08976 238.08248 2110 2006 3-Cresotinic acid C8H8O3 9.93 153.0548 152.04753 2120 1818 3-Hydroxyanthranilic acid C7H7NO3 6.9 154.04996 153.04268 2120 506 3-Hydroxymethylglutaric acid C6H10O5 1.96 163.06032 162.05301 2120 1052 3-Indolepropionic acid C11H11NO2 11.56 190.08668 189.0794 2110 656 3-Methoxyphenylacetic acid C9H10O3 9.39 149.05988 166.06325 2120 1148 3-Methylindole C9H9N 7.47 132.0808 131.07352 2110 2202 3-Methylxanthine C6H6N4O2 10.26 167.05594 166.04866 2110 1092 3-Nitrotyrosine C9H10N2O5 3.07 227.06665 226.05937 2110 1004 3-Pyridylacetic acid C7H7NO2 2.02 138.0546 137.04732 2120 3262 4-Aminophenol C6H7NO 7.49 110.05998 109.0527 2120 4020 4-Ethylbenzoic acid C9H10O2 12.72 151.07567 150.06839 2100 1228 4-Ethylphenol C8H10O 13.91 123.08978 122.0825 1100 916 4-Hydroxyproline C5H9NO3 0.97 132.06566 131.05838 2220 2632 5-Hydroxy-L-tryptophan C11H12N2O3 6.17 221.09283 220.08556 2120 1032 5-Hydroxymethyl-4-methyluracil C6H8N2O3 2.08 157.06096 156.05368 2110 1056 5-Methoxytryptophol C11H13NO2 9.58 192.10222 191.09494 2100 1246 6-Methyladenine C6H7N5 2.88 150.07748 149.0702 2120 2026 Acetaminophen C8H9NO2 7.49 152.07067 151.0634 2120 26348 Acetic acid C2H4O2 3.43 61.02883 60.02155 2000 2528 Acrylamide C3H5NO 6.74 72.04484 71.03756 2120 6350 Adenine C5H5N5 3.09 136.06183 135.05456 2120 7900 Adenosine monophosphate C10H14N5O7P 3.4 348.07074 347.06346 2110 2742 Aldosterone C21H28O5 7.02 361.20839 360.20111 1100 1006 Alpha-Aspartyl-lysine C10H19N3O5 3.42 262.13747 261.13019 1100 1294 Alpha-hydroxyhippuric acid C9H9NO4 3.41 196.06089 195.05361 2120 892 Alpha-ketoisovaleric acid C5H8O3 7.47 117.05736 116.05008 1100 1980 Alpha-N-phenylacetyl-L-glutamine C13H16N2O4 8.67 265.1167 264.10942 2110 1590 Aminoadipic acid C6H11NO4 2.09 162.07631 161.06903 2000 630 Androsterone C19H30O2 17.92 291.22995 290.22267 2110 1740 Anserine C10H16N4O3 12.68 241.12025 240.11297 1120 3040 Aspartame C14H18N2O5 6.67 295.12944 294.12217 2110 6126 Asymmetric dimethylarginine C8H18N4O2 2.11 203.15064 202.14337 2120 1164 Azelaic acid C9H16O4 10.24 211.09463 188.10538 2120 2724 Benzaldehyde C7H6O 9.4 107.04912 106.04185 2020 5084 Benzene C6H6 10.9 79.05475 78.04748 2100 1144 Benzocaine C9H11NO2 7.34 166.08639 165.07911 2120 9658 Benzoic acid C7H6O2 9.55 123.04399 122.03672 2120 720 Caffeine C8H10N4O2 8.19 195.08787 194.08059 2120 114674 Chlorpheniramine C16H19ClN2 3.38 275.1262 274.11892 1100 1364 Cinnamaldehyde C9H8O 9.97 133.06524 132.05797 2120 2186 Cinnamic acid C9H8O2 6.67 149.05992 148.05257 2110 13382 Citrulline C6H13N3O3 1.9 176.10327 175.09599 2120 3934 Corticosterone C21H30O4 5.93 347.21222 346.20495 1100 2436 Creatine C4H9N3O2 2.01 132.0767 131.06942 2110 10510 Creatinine C4H7N3O 1.94 114.06617 113.05889 2120 4872 Cytidine C9H13N3O5 3.08 244.09327 243.086 2100 2616 Cytidine monophosphate C9H14N3O8P 2.51 324.05964 323.05236 2100 892 Cytosine C4H5N3O 3.16 112.05049 111.04322 2120 3372 D-Alanine C3H7NO2 2.02 90.05523 89.04795 2120 1670 D-Serine C3H7NO3 8.93 106.0499 105.04263 2120 3228 DCMP C9H14N3O7P 3.12 308.06455 307.05727 2100 298 Deoxyadenosine C10H13N5O3 5.99 252.10959 251.10231 2100 1146 Deoxyguanosine C10H13N5O4 5.89 268.10457 267.0973 2110 1640 Deoxyinosine C10H12N4O4 6.2 253.09363 252.08635 2110 1828 Diaminopimelic acid C7H14N2O4 2.11 191.10301 190.09573 2110 570 Dihydrothymine C5H8N2O2 1.98 129.06575 128.05848 2100 1372 Dimethyl sulfone C2H6O2S 2.94 95.0164 94.00912 2110 1112 DL-2-aminooctanoic acid C8H17NO2 2.79 160.13357 159.12629 2110 2542 Elaidic acid C18H34O2 18.25 283.26365 282.25638 2010 1928 Estriol C18H24O3 6.82 289.18724 288.17997 1110 660 Ethanolamine C2H7NO 15.63 62.06041 61.05314 2100 978 Gluconic acid C6H12O7 10.26 197.05594 196.04867 1120 62 Glycerol C3H8O3 3.4 93.05055 92.04328 1100 2048 Glycerophosphocholine C8H20NO6P 2.99 258.12009 257.11281 1110 1952 Glycyl-L-leucine C8H16N2O3 6.9 189.12382 188.11654 2120 7226 Glycylproline C7H12N2O3 2.9 173.09232 172.08504 2120 41234 Guaifenesin C10H14O4 10.86 199.09463 198.08735 2110 1970 Guanidine CH5N3 5.88 60.05602 59.04874 2000 1358 Guanine C5H5N5O 3.24 152.05683 151.04955 2120 9114 Guanosine C10H13N5O5 6.04 284.09927 283.09199 2110 1488 Guanosine monophosphate C10H14N5O8P 3.42 364.06565 363.05838 2110 934 Histamine C5H9N3 6.35 112.08698 111.0797 2100 938 Homocysteine C4H9NO2S 5.99 136.03924 135.03196 1100 1114 Homoveratric acid C10H12O4 9.38 197.07902 196.07174 2120 1176 Hyodeoxycholic acid C24H40O4 18.69 393.29802 392.29074 1110 4296 Hypotaurine C2H7NO2S 3.42 110.03488 109.02778 1110 5320 Hypoxanthine C5H4N4O 6.22 137.04576 136.03849 2120 1400 Indole C8H7N 7.47 118.06504 117.05776 2120 6598 Indoleacetic acid C10H9NO2 10.85 176.07086 175.06359 2120 3288 Indoleacrylic acid C11H9NO2 7.47 188.07084 187.06358 2120 91362 Indolelactic acid C11H11NO3 10 206.08172 205.07444 2100 802 Inosine C10H12N4O5 6.06 269.08839 268.08111 2110 1472 Inosinic acid C10H13N4O8P 16.87 349.06047 348.05319 1110 1610 Isopropyl alcohol C3H8O 0.29 61.06518 60.0579 2000 1876 Isovalerylcarnitine C12H23NO4 7.91 246.17052 245.16324 2120 3076 Isovalerylglycine C7H13NO3 10.73 160.09714 159.08987 2120 770 Kynurenic acid C10H7NO3 7.99 190.05036 189.04308 2020 2258 L(-)-Nicotine pestanal C10H14N2 3.41 163.12317 162.1159 2120 468 L-Acetylcarnitine C9H17NO4 3.01 204.12347 203.1162 2110 122 L-Arginine C6H14N4O2 1.74 175.11921 174.11194 2120 17118 L-Aspartic acid C4H7NO4 3.38 134.04278 133.0355 1100 1294 L-Aspartyl-L-phenylalanine C13H16N2O5 6.49 281.11379 280.10652 2110 2304 L-Carnitine C7H15NO3 1.88 162.1127 161.10542 2120 16698 L-Dopa C9H11NO4 1.86 198.08545 197.07818 1110 3928 L-Glutamic acid C5H9NO4 1.89 148.06063 147.05336 2120 3740 L-Glutamine C5H10N2O3 3.41 147.07641 146.06917 2120 5048 L-Histidine C6H9N3O2 3.41 156.07742 155.07014 2110 4748 L-Lysine C6H14N2O2 3.39 147.11305 146.10577 2110 4138 L-Methionine C5H11NO2S 3.4 150.05836 149.05108 2110 3496 L-Norleucine C6H13NO2 6.79 132.10191 131.09463 2120 6050 L-Phenylalanine C9H11NO2 6.67 166.08645 165.07917 2120 151870 L-Proline C5H9NO2 2.02 116.07053 115.06325 2120 17388 L-Sorbose C6H12O6 6.98 181.07231 180.06503 2110 14432 L-Tryptophan C11H12N2O2 7.47 205.09744 204.09017 2120 23240 L-Valine C5H11NO2 2.32 118.0862 117.07899 2120 31070 Mannose 6-phosphate C6H13O9P 1.97 261.03735 260.03007 2100 832 N,N-Dimethylformamide C3H7NO 7.35 74.06055 73.05328 2120 5342 N-Acetyl-D-glucosamine C8H15NO6 2.09 222.09759 221.09032 2110 1854 N-Acetyl-L-alanine C5H9NO3 22.31 132.06566 131.05838 2120 6976 N-Acetyllactosamine C14H25NO11 2.14 384.15053 383.14325 2110 1188 N-Acetylneuraminic acid C11H19NO9 2 348.06944 309.10634 2120 5536 N-Acetylputrescine C6H14N2O 2.38 131.1179 130.11063 2120 2540 N1-Acetylspermine C12H28N4O 1.7 245.23401 244.22673 2120 1032 N6-Acetyl-L-lysine C8H16N2O3 3.04 189.12383 188.11656 2120 6930 Niacinamide C6H6N2O 3.41 123.05536 122.04809 2120 1422 o-Tyrosine C9H11NO3 6.26 182.08147 181.0742 2120 8746 Oenanthic ether C9H18O2 15.37 159.13833 158.13106 2120 1150 Orotic acid C5H4N2O4 3.03 157.02353 156.01626 2100 624 Oxypurinol C5H4N4O2 3.44 153.04084 152.03356 2110 23322 Pantothenic acid C9H17NO5 6.94 220.11862 219.11124 2020 3556 Paracetamol sulfate C8H9NO5S 7.33 232.02779 231.02052 2010 1008 Perillyl alcohol C10H16O 15.23 153.12766 152.12038 2010 1948 Phenol C6H6O 3.89 95.04938 94.04211 2120 948 Phenylacetic acid C8H8O2 12.21 137.05981 136.05253 2120 4196 Phenylpropanolamine C9H13NO 11.13 152.10728 151.10001 2100 862 Phthalic acid C8H6O4 2.01 167.03403 166.02675 2100 568 Picolinic acid C6H5NO2 3.4 124.03966 123.03239 2120 8354 Pipecolic acid C6H11NO2 1.34 130.08634 129.07907 2220 2570 Pregnenolone sulfate C21H32O5S 3.41 397.21333 396.20606 1100 1164 Propanal C3H6O 7.19 59.04958 58.04231 2100 924 Propionic acid C3H6O2 6.7 75.04457 74.03729 2100 2912 Propranolol C16H21NO2 3.43 260.1607 259.15343 1110 3630 Pyridine C5H5N 2.13 80.04982 79.04255 2110 730160 Pyridoxamine C8H12N2O2 5.98 169.09738 168.0901 2020 5262 Pyrocatechol C6H6O2 9.15 111.04399 110.03671 2120 2078 Pyroglutamic acid C5H7NO3 1.84 130.04992 129.04265 2120 4264 Pyruvaldehyde C3H4O2 4.44 73.02881 72.02153 2010 1090 Quinaldic acid C10H7NO2 7.49 174.05286 173.04559 1110 3300 Riboflavin C17H20N4O6 8.18 377.14549 376.13822 2100 1146 Ribothymidine C10H14N2O6 2.34 259.09291 258.08563 2110 1420 Scopolamine C17H21NO4 1.84 304.16166 303.15438 1110 914 Sorbitol C6H14O6 1.92 183.0865 182.07922 2100 1148 Sphinganine C18H39NO2 13.1 302.30593 301.29865 2120 3368 Sphingosine C18H37NO2 14.85 300.28997 299.28269 2110 1086 Stearic acid C18H36O2 0.31 285.2793 284.27202 2110 1696 Succinic acid C4H6O4 4.43 141.01607 118.02675 2110 810 Succinylacetone C7H10O4 10.89 159.06543 158.05819 2020 12624 Syringic acid C9H10O5 7.91 199.05814 198.05087 2100 716 Taurine C2H7NO3S 1.87 126.022 125.01472 2110 1706 Taurocholic acid C26H45NO7S 8.29 516.29663 515.28935 1100 914 Taurodeoxycholic acid C26H45NO6S 7.99 500.3071 499.29983 1100 740 Threonic acid C4H8O5 6.09 137.04581 136.03853 2120 17876 Thymidine C10H14N2O5 10.16 243.08814 242.08086 1110 1874 Thymine C5H6N2O2 5.94 127.05025 126.04298 2120 4266 Tiglic acid C5H8O2 2.33 101.05972 100.05264 2120 17012 Tiglylglycine C7H11NO3 21.8 158.08151 157.07423 2110 1490 Traumatic acid C12H20O4 10.67 229.14162 228.13434 2110 1204 Trehalose C12H22O11 9.81 343.12944 342.12217 1110 1466 Trimethylamine C3H9N 1.77 60.08116 59.07388 2120 28964 Tryptamine C10H12N2 11.24 161.0993 160.09202 1120 1274 Uracil C4H4N2O2 3.33 113.03452 112.02725 2010 3652 Urea CH4N2O 1.9 61.04005 60.03277 2000 7266 Ureidosuccinic acid C5H8N2O5 14.69 177.05498 176.04771 1110 3240 Uric acid C5H4N4O3 3.41 169.03578 168.02851 2020 75736 Uridine C9H12N2O6 14.69 245.07884 244.07156 1010 21036 Uridine 5'-monophosphate C9H13N2O9P 3.05 325.04345 324.03617 2110 1286 Uridine diphosphate-N-acetylglucosamine C17H27N3O17P2 6.83 608.08749 607.08021 2000 648 Urocanic acid C6H6N2O2 5.76 139.05035 138.04307 2100 1184 METABOLITES_END #END