#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250302_233105 DATATRACK_ID:5692 STUDY_ID:ST003800 ANALYSIS_ID:AN006248 PROJECT_ID:PR002374 VERSION 1 CREATED_ON March 18, 2025, 11:34 am #PROJECT PR:PROJECT_TITLE Salivary Metabolome Profiling in Smokeless Tobacco Users. PR:PROJECT_SUMMARY Objectives: The present study is conducted to investigate the biochemical and PR:PROJECT_SUMMARY pathophysiological changes in saliva caused by smokeless tobacco (SLT) use PR:PROJECT_SUMMARY relative to non-smokers. Materials and methods: Saliva samples collected from a PR:PROJECT_SUMMARY total of 26 smokeless tobacco user, and 26 non-smoking control individuals were PR:PROJECT_SUMMARY subjected to untargeted metabolomics analysis. Metabolites from the saliva PR:PROJECT_SUMMARY samples of all the participants were analyzed and processed via MetaboScape PR:PROJECT_SUMMARY software version 4 (Bruker, Darmstadt, Germany). Results: We identified 74 PR:PROJECT_SUMMARY differentially abundant salivary metabolites in the comparisons between controls PR:PROJECT_SUMMARY and smokeless tobacco (SLT) users. Among the 74 metabolites, 9 were PR:PROJECT_SUMMARY significantly different in SLT users. Nutriacholic acid and elaidic acid were PR:PROJECT_SUMMARY upregulated in SLT users. Conclusions: Salivary metabolomic profiling revealed PR:PROJECT_SUMMARY distinct metabolic alterations in smokeless tobacco users compared to controls, PR:PROJECT_SUMMARY highlighting potential biomarkers for metabolites detection and monitoring. 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 PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE 065057656 #STUDY ST:STUDY_TITLE Salivary Metabolome Profiling in Smokeless Tobacco Users: A Comparative Study. ST:STUDY_SUMMARY Objectives: The present study is conducted to investigate the biochemical and ST:STUDY_SUMMARY pathophysiological changes in saliva caused by smokeless tobacco (SLT) use ST:STUDY_SUMMARY relative to non-smokers. Materials and methods: Saliva samples collected from a ST:STUDY_SUMMARY total of 26 smokeless tobacco users and 26 non-smoking control individuals were ST:STUDY_SUMMARY subjected to untargeted metabolomics analysis. Metabolites from the saliva ST:STUDY_SUMMARY samples of all the participants were analyzed and processed via MetaboScape ST:STUDY_SUMMARY software version 4 (Bruker, Darmstadt, Germany). Results: We identified 74 ST:STUDY_SUMMARY differentially abundant salivary metabolites in the comparisons between controls ST:STUDY_SUMMARY and smokeless tobacco (SLT) users. Among the 74 metabolites, 9 were ST:STUDY_SUMMARY significantly different in SLT users. Nutriacholic acid and elaidic acid were ST:STUDY_SUMMARY upregulated in SLT users. Conclusions: Salivary metabolomic profiling revealed ST:STUDY_SUMMARY distinct metabolic alterations in smokeless tobacco users compared to controls, ST:STUDY_SUMMARY highlighting potential biomarkers for metabolites detection and monitoring 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 ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE 065057656 #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 - Saliva Test 01-01_45_1_3294 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 01-01_45_1_3294.d SUBJECT_SAMPLE_FACTORS - Saliva Test 01-02_45_1_3295 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 01-02_45_1_3295.d SUBJECT_SAMPLE_FACTORS - Saliva Test 02-01_46_1_3296 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 02-01_46_1_3296.d SUBJECT_SAMPLE_FACTORS - Saliva Test 02-02_46_1_3297 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 02-02_46_1_3297.d SUBJECT_SAMPLE_FACTORS - Saliva Test 03-01_47_1_3298 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 03-01_47_1_3298.d SUBJECT_SAMPLE_FACTORS - Saliva Test 03-02_47_1_3299 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 03-02_47_1_3299.d SUBJECT_SAMPLE_FACTORS - Saliva Test 04-01_48_1_3300 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 04-01_48_1_3300.d SUBJECT_SAMPLE_FACTORS - Saliva Test 04-02_48_1_3301 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 04-02_48_1_3301.d SUBJECT_SAMPLE_FACTORS - Saliva Test 05-01_49_1_3302 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 05-01_49_1_3302.d SUBJECT_SAMPLE_FACTORS - Saliva Test 05-02_49_1_3303 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 05-02_49_1_3303.d SUBJECT_SAMPLE_FACTORS - Saliva Test 06-01_50_1_3304 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 06-01_50_1_3304.d SUBJECT_SAMPLE_FACTORS - Saliva Test 06-02_50_1_3305 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 06-02_50_1_3305.d SUBJECT_SAMPLE_FACTORS - Saliva Test 07-01_51_1_3306 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 07-01_51_1_3306.d SUBJECT_SAMPLE_FACTORS - Saliva Test 07-02_51_1_3307 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 07-02_51_1_3307.d SUBJECT_SAMPLE_FACTORS - Saliva Test 08-01_52_1_3308 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 08-01_52_1_3308.d SUBJECT_SAMPLE_FACTORS - Saliva Test 08-02_52_1_3309 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 08-02_52_1_3309.d SUBJECT_SAMPLE_FACTORS - Saliva Test 09-01_53_1_3310 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 09-01_53_1_3310.d SUBJECT_SAMPLE_FACTORS - Saliva Test 09-02_53_1_3311 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 09-02_53_1_3311.d SUBJECT_SAMPLE_FACTORS - Saliva Test 10-01_54_1_3312 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 10-01_54_1_3312.d SUBJECT_SAMPLE_FACTORS - Saliva Test 10-02_54_1_3313 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 10-02_54_1_3313.d SUBJECT_SAMPLE_FACTORS - Saliva Test 11-01_55_1_3314 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 11-01_55_1_3314.d SUBJECT_SAMPLE_FACTORS - Saliva Test 11-02_55_1_3315 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 11-02_55_1_3315.d SUBJECT_SAMPLE_FACTORS - Saliva Test 12-01_56_1_3316 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 12-01_56_1_3316.d SUBJECT_SAMPLE_FACTORS - Saliva Test 12-02_56_1_3317 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 12-02_56_1_3317.d SUBJECT_SAMPLE_FACTORS - Saliva Test 13-01_57_1_3318 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 13-01_57_1_3318.d SUBJECT_SAMPLE_FACTORS - Saliva Test 13-02_57_1_3319 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 13-02_57_1_3319.d SUBJECT_SAMPLE_FACTORS - Saliva Test 14-01_58_1_3320 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 14-01_58_1_3320.d SUBJECT_SAMPLE_FACTORS - Saliva Test 14-02_58_1_3321 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 14-02_58_1_3321.d SUBJECT_SAMPLE_FACTORS - Saliva Test 15-01_59_1_3322 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 15-01_59_1_3322.d SUBJECT_SAMPLE_FACTORS - Saliva Test 15-02_59_1_3323 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 15-02_59_1_3323.d SUBJECT_SAMPLE_FACTORS - Saliva Test 16-01_60_1_3324 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 16-01_60_1_3324.d SUBJECT_SAMPLE_FACTORS - Saliva Test 16-02_60_1_3325 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 16-02_60_1_3325.d SUBJECT_SAMPLE_FACTORS - Saliva Test 17-01_61_1_3326 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 17-01_61_1_3326.d SUBJECT_SAMPLE_FACTORS - Saliva Test 17-02_61_1_3327 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 17-02_61_1_3327.d SUBJECT_SAMPLE_FACTORS - Saliva Test 18-01_62_1_3328 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 18-01_62_1_3328.d SUBJECT_SAMPLE_FACTORS - Saliva Test 18-02_62_1_3329 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 18-02_62_1_3329.d SUBJECT_SAMPLE_FACTORS - Saliva Test 19-01_63_1_3330 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 19-01_63_1_3330.d SUBJECT_SAMPLE_FACTORS - Saliva Test 19-02_63_1_3331 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 19-02_63_1_3331.d SUBJECT_SAMPLE_FACTORS - Saliva Test 20-01_64_1_3332 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 20-01_64_1_3332.d SUBJECT_SAMPLE_FACTORS - Saliva Test 20-02_64_1_3333 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 20-02_64_1_3333.d SUBJECT_SAMPLE_FACTORS - Saliva Test 21-01_65_1_3334 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 21-01_65_1_3334.d SUBJECT_SAMPLE_FACTORS - Saliva Test 21-02_65_1_3335 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 21-02_65_1_3335.d SUBJECT_SAMPLE_FACTORS - Saliva Test 22-01_66_1_3336 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 22-01_66_1_3336.d SUBJECT_SAMPLE_FACTORS - Saliva Test 22-02_66_1_3337 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 22-02_66_1_3337.d SUBJECT_SAMPLE_FACTORS - Saliva Test 23-01_67_1_3338 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 23-01_67_1_3338.d SUBJECT_SAMPLE_FACTORS - Saliva Test 23-02_67_1_3339 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 23-02_67_1_3339.d SUBJECT_SAMPLE_FACTORS - Saliva Test 24-01_68_1_3340 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 24-01_68_1_3340.d SUBJECT_SAMPLE_FACTORS - Saliva Test 24-02_68_1_3341 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 24-02_68_1_3341.d SUBJECT_SAMPLE_FACTORS - Saliva Test 25-01_69_1_3342 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 25-01_69_1_3342.d SUBJECT_SAMPLE_FACTORS - Saliva Test 25-02_69_1_3343 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 25-02_69_1_3343.d SUBJECT_SAMPLE_FACTORS - Saliva Test 26-01_70_1_3344 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 26-01_70_1_3344.d SUBJECT_SAMPLE_FACTORS - Saliva Test 26-02_70_1_3345 Treatment:smokeless tobacco users | Sample source:Human saliva RAW_FILE_NAME(Raw file name)=Saliva Test 26-02_70_1_3345.d #COLLECTION CO:COLLECTION_SUMMARY Saliva collection and storage To investigate the impact of SLT use on the study CO:COLLECTION_SUMMARY population and the development of oral cancer, we recruited 68 participants and CO:COLLECTION_SUMMARY divided them into three groups: 26 control participants (mean age: 34.08 ± 2.8 CO:COLLECTION_SUMMARY years), 26 smokeless tobacco users (mean age: 35.6 ± 4.1 years). The study CO:COLLECTION_SUMMARY protocol was approved by the Research Ethics Committee (REC-22–06–18) in CO:COLLECTION_SUMMARY accordance with ethical principles, including the Helsinki Declaration. All CO:COLLECTION_SUMMARY methods and procedures adhered to relevant guidelines and regulations, ensuring CO:COLLECTION_SUMMARY informed consent and the maintenance of privacy and confidentiality. Inclusion CO:COLLECTION_SUMMARY criteria for this study included smokeless tobacco users aged 18 years or older CO:COLLECTION_SUMMARY who had been using the product for at least two years, non-smokers aged 20 years CO:COLLECTION_SUMMARY or older who served as the control group. Exclusion criteria included pregnancy CO:COLLECTION_SUMMARY and active oral inflammation. Participants were instructed to refrain from CO:COLLECTION_SUMMARY eating, smoking, and drinking for two hours and to thoroughly rinse their mouths CO:COLLECTION_SUMMARY to prevent sample contamination before initiating sample collection. Samples CO:COLLECTION_SUMMARY were transported in ice containers to the laboratory, where they were CO:COLLECTION_SUMMARY centrifuged for 5 minutes at 5000 rpm at 4°C to remove cell debris. The CO:COLLECTION_SUMMARY supernatants were then frozen at -80°C until further analysis. CO:SAMPLE_TYPE Saliva #TREATMENT TR:TREATMENT_SUMMARY No treatments were given. Materials and methods: Saliva samples collected from a TR:TREATMENT_SUMMARY total of 26 smokeless tobacco users and 26 non-smoking control individuals #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 system featured an electrospray ionization (ESI) source, a solvent delivery CH:CHROMATOGRAPHY_SUMMARY system pump (Elute UHPLC HPG 1300), an autosampler, and a thermostat-controlled CH:CHROMATOGRAPHY_SUMMARY column compartment. The operating system was Windows 10 Enterprise 2016 LTSB, CH:CHROMATOGRAPHY_SUMMARY and the software utilized included Bruker Compass HyStar 5.0 SR1 Patch1 CH:CHROMATOGRAPHY_SUMMARY (5.0.37.1) and Compass 4.1, Version 6.2. The LC-MS/MS analysis was performed CH:CHROMATOGRAPHY_SUMMARY using an ultra-high-performance liquid chromatography (UHPLC) system (Bruker CH:CHROMATOGRAPHY_SUMMARY Daltonik GmbH, Bremen, Germany) coupled with a quadrupole time-of-flight (QTOF) CH:CHROMATOGRAPHY_SUMMARY mass spectrometer. 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 × 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 - 0.35mL/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 The electrospray ionization (ESI) parameters included a drying gas flow rate of MS:MS_COMMENTS 10.0 L/min at 220 °C, a capillary voltage of 4500 V, and a nebulizer pressure MS:MS_COMMENTS of 2.2 bar. Collision energy was set between 100% and 250%, with an MS2 MS:MS_COMMENTS acquisition energy of 20 eV and a 500 V End Plate offset. For MS acquisition, MS:MS_COMMENTS the auto MS scan segment ranged from 0 to 0.3 minutes, while the auto MS/MS MS:MS_COMMENTS segment spanned 0.3 to 30 minutes. Data acquisition was conducted in positive MS:MS_COMMENTS mode at 12 Hz for both segments, with an automatic in-run mass scan range of 50 MS:MS_COMMENTS to 1300 m/z. The cycle length was 0.5 seconds, with a precursor ion width of 0.5 MS:MS_COMMENTS and an intensity threshold of 400 counts. Active exclusion was applied after MS:MS_COMMENTS three spectra and released after 0.2 minutes. The m/z measurements were MS:MS_COMMENTS 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. NOTE: Differential expression levels of selected metabolites were MS:MS_COMMENTS analyzed as box plots generated using Graph Pad Prism software. Peak intensities MS:MS_COMMENTS for each metabolite replicates were selected and plots were drawn showing the MS:MS_COMMENTS median. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Saliva Control 01-01_19_1_3242 Saliva Control 01-02_19_1_3243 Saliva Control 02-01_20_1_3244 Saliva Control 02-02_20_1_3245 Saliva Control 03-01_21_1_3246 Saliva Control 03-02_21_1_3247 Saliva Control 04-01_22_1_3248 Saliva Control 04-02_22_1_3249 Saliva Control 05-01_23_1_3250 Saliva Control 05-02_23_1_3251 Saliva Control 06-01_24_1_3252 Saliva Control 06-02_24_1_3253 Saliva Control 07-01_25_1_3254 Saliva Control 07-02_25_1_3255 Saliva Control 08-01_26_1_3256 Saliva Control 08-02_26_1_3257 Saliva Control 09-01_27_1_3258 Saliva Control 09-02_27_1_3259 Saliva Control 10-01_28_1_3260 Saliva Control 10-02_28_1_3261 Saliva Control 11-01_29_1_3262 Saliva Control 11-02_29_1_3263 Saliva Control 12-01_30_1_3264 Saliva Control 12-02_30_1_3265 Saliva Control 13-01_31_1_3266 Saliva Control 13-02_31_1_3267 Saliva Control 14-01_32_1_3268 Saliva Control 14-02_32_1_3269 Saliva Control 15-01_33_1_3270 Saliva Control 15-02_33_1_3271 Saliva Control 16-01_34_1_3272 Saliva Control 16-02_34_1_3273 Saliva Control 17-01_35_1_3274 Saliva Control 17-02_35_1_3275 Saliva Control 18-01_36_1_3276 Saliva Control 18-02_36_1_3277 Saliva Control 19-01_37_1_3278 Saliva Control 19-02_37_1_3279 Saliva Control 20-01_38_1_3280 Saliva Control 20-02_38_1_3281 Saliva Control 21-01_39_1_3282 Saliva Control 21-02_39_1_3283 Saliva Control 22-01_40_1_3284 Saliva Control 22-02_40_1_3285 Saliva Control 23-01_41_1_3286 Saliva Control 23-02_41_1_3287 Saliva Control 24-01_42_1_3288 Saliva Control 24-02_42_1_3289 Saliva Control 25-01_43_1_3290 Saliva Control 25-02_43_1_3291 Saliva Control 26-01_44_1_3292 Saliva Control 26-02_44_1_3293 Saliva Test 01-01_45_1_3294 Saliva Test 01-02_45_1_3295 Saliva Test 02-01_46_1_3296 Saliva Test 02-02_46_1_3297 Saliva Test 03-01_47_1_3298 Saliva Test 03-02_47_1_3299 Saliva Test 04-01_48_1_3300 Saliva Test 04-02_48_1_3301 Saliva Test 05-01_49_1_3302 Saliva Test 05-02_49_1_3303 Saliva Test 06-01_50_1_3304 Saliva Test 06-02_50_1_3305 Saliva Test 07-01_51_1_3306 Saliva Test 07-02_51_1_3307 Saliva Test 08-01_52_1_3308 Saliva Test 08-02_52_1_3309 Saliva Test 09-01_53_1_3310 Saliva Test 09-02_53_1_3311 Saliva Test 10-01_54_1_3312 Saliva Test 10-02_54_1_3313 Saliva Test 11-01_55_1_3314 Saliva Test 11-02_55_1_3315 Saliva Test 12-01_56_1_3316 Saliva Test 12-02_56_1_3317 Saliva Test 13-01_57_1_3318 Saliva Test 13-02_57_1_3319 Saliva Test 14-01_58_1_3320 Saliva Test 14-02_58_1_3321 Saliva Test 15-01_59_1_3322 Saliva Test 15-02_59_1_3323 Saliva Test 16-01_60_1_3324 Saliva Test 16-02_60_1_3325 Saliva Test 17-01_61_1_3326 Saliva Test 17-02_61_1_3327 Saliva Test 18-01_62_1_3328 Saliva Test 18-02_62_1_3329 Saliva Test 19-01_63_1_3330 Saliva Test 19-02_63_1_3331 Saliva Test 20-01_64_1_3332 Saliva Test 20-02_64_1_3333 Saliva Test 21-01_65_1_3334 Saliva Test 21-02_65_1_3335 Saliva Test 22-01_66_1_3336 Saliva Test 22-02_66_1_3337 Saliva Test 23-01_67_1_3338 Saliva Test 23-02_67_1_3339 Saliva Test 24-01_68_1_3340 Saliva Test 24-02_68_1_3341 Saliva Test 25-01_69_1_3342 Saliva Test 25-02_69_1_3343 Saliva Test 26-01_70_1_3344 Saliva Test 26-02_70_1_3345 Factors Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:non-smoking control | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva Treatment:smokeless tobacco users | Sample source:Human saliva 1,3-Dimethyluracil 2366 2394 3878 4284 10846 10912 10380 10120 2522 2918 2770 2948 5698 5354 4558 4966 2230 2228 4698 4306 11318 11742 4582 4614 936 1168 1740 1660 456 686 1238 1532 890 0 1908 2336 7338 7632 622 0 1600 0 656 0 1974 2334 3506 3366 5894 5016 0 1934 2104 2098 2378 2480 1976 2152 6298 6370 4734 5238 2428 2624 0 2106 0 1132 1744 1988 2830 1872 664 820 5198 5922 1450 1260 1082 1076 3798 3308 1098 0 2668 2136 2212 1734 4424 4534 2516 3136 1194 1360 10410 8872 1038 0 2452 3224 0 786 6050 5566 2-Pyrrolidinone 8724 8258 5210 5498 6180 5570 3792 3700 4112 4670 4390 4150 7584 6842 4742 5406 4488 5798 1680 1448 4716 4024 5438 5268 4498 5044 8108 8004 4208 4748 7140 8050 5480 4788 3248 3430 4136 3154 3896 4792 5540 5174 2948 1982 3566 3446 5414 5612 8634 8094 4544 4606 3148 3312 3602 3216 3930 4048 4872 5322 3802 3918 3940 3364 4168 3334 3968 4178 3238 3230 3732 3522 5716 5090 4750 5580 3560 4258 3420 2810 3810 4388 4378 3842 2556 2502 3600 3220 2848 3268 3626 4364 4612 5366 3320 3616 3996 4148 3740 3772 3520 4462 3612 3472 3-Methylindole 1474 1550 5640 4764 7150 6064 4412 3718 3220 4082 4012 4622 1834 1810 1456 1208 1706 2020 2190 2250 10720 9620 2398 2390 0 866 1338 1220 0 388 1188 948 978 1020 984 1210 2820 4076 634 870 472 498 0 0 1214 824 1858 1908 2024 1790 1476 1800 694 438 2646 1974 2764 2810 6256 6236 7422 9058 1496 1694 1718 1336 610 492 2140 1552 2618 2410 848 806 1800 1590 0 198 1728 1888 2000 1820 1486 1200 934 1010 1816 1980 2034 2486 1498 1538 0 270 2792 2914 2684 2704 1646 2006 912 960 1348 1126 4-Aminohippuric acid 2648 3084 5228 5156 1710 1482 2932 2942 1070 1048 1344 1102 0 612 0 992 1428 1652 2544 2890 4350 3712 3126 3188 1148 1122 320 0 494 394 1114 1066 0 1302 1260 0 3480 3748 1286 1346 840 1070 466 0 956 928 1882 1440 1432 1346 0 2028 788 806 1878 2006 2358 2542 1284 1544 0 0 2766 2016 2776 3124 0 878 1582 1872 2726 1874 846 814 880 852 0 0 2596 2364 2700 2544 258 208 916 826 1014 0 1880 1602 1032 1006 0 0 6080 5486 0 0 1972 1600 470 386 1864 2070 5-Dodecenoic acid 538 728 724 658 560 694 1206 814 1768 1504 1648 1500 1976 1952 2068 2676 2112 1990 2566 2206 2000 2776 2248 2244 2398 2564 2484 2686 2716 2582 2652 3532 2804 2656 2640 3122 3794 3036 2790 2512 2692 2560 2706 2676 2740 2498 2764 2178 1902 2630 2354 3338 2710 2608 3008 2052 3404 2352 2746 2658 2166 2534 2822 2812 0 3034 3268 2762 2368 2432 2438 2800 2942 2278 2762 2530 2510 3018 2632 2590 2544 2970 3344 3218 0 2660 2398 2358 2276 2686 2524 2398 2468 3066 2304 3324 2850 2252 2948 2884 0 3458 3614 2560 5-Methylcytidine 3344 3194 16374 15134 5678 5654 1670 1858 1556 1614 1598 1696 2728 2434 1302 0 2174 1616 5306 5822 3668 3660 11684 9602 0 2544 1592 1560 788 646 1022 1292 1750 2506 2032 1964 4374 0 1944 2522 600 862 404 370 1696 0 2656 2304 2236 2868 3052 2464 0 336 4196 3934 654 726 0 1950 808 1096 0 0 3432 2860 0 0 1978 2212 1790 2336 490 580 1564 2140 0 382 1330 1294 0 1176 0 0 740 606 1312 1432 2212 1646 0 930 346 654 3964 4662 0 0 0 2096 710 744 400 0 Acetaminophen 302 418 12468 13516 810 792 1860 2084 864 1450 1022 774 888 662 1388 1732 1808 1454 1226 862 2356 1980 860 948 2262 2138 782 778 3696 3138 4944 4656 568 904 598 652 268 386 808 930 55842 56806 614 706 394 638 708 488 982 848 5874 4264 2006 2110 4964 4826 4214 3598 2910 2708 41046 42352 2316 2594 2012 1456 9910 9272 1460 1650 5310 4798 1886 1526 2602 3024 9756 10960 0 4532 4018 3726 4128 5288 4378 4202 1920 1878 2458 2552 3712 3202 2428 2780 5634 6218 2348 2454 5364 6202 4002 3292 2778 3558 Acrylamide 307620 351326 38256 43982 111432 114558 12402 12822 15596 15094 18162 16702 239642 233914 29532 32086 26434 32642 22438 15094 313142 255024 46562 50450 42006 34436 363056 364882 46658 53808 252938 279008 50494 52072 15482 16594 39458 51250 110632 105486 133444 130298 40714 42378 45756 58040 235278 253936 423030 399000 54990 55814 46106 49792 97390 87294 192008 200422 18450 17272 8662 8308 23748 26938 375056 331972 30136 29872 66918 56012 15752 17422 44916 41038 8336 9856 39532 41194 336034 312184 115518 117080 8080 8392 5222 6646 92264 71988 420000 421766 41636 35596 83214 76514 120892 105860 91314 107140 55874 57084 226950 220312 18070 17992 Adenine 1228 0 5794 5320 5506 5936 2348 2386 3550 3734 3772 3766 3994 4454 6752 5788 2678 2406 5032 5078 3288 3418 3904 3502 1750 1942 1552 1848 1120 1102 3388 2994 2572 2914 1984 3258 266 522 1022 1004 1194 776 786 1020 1644 1780 2822 2364 992 752 2134 2050 1708 1380 1800 1554 2902 3260 5238 6088 5390 5656 2672 2556 3710 3692 2258 2304 1640 1762 3454 3694 1560 1808 2604 2992 518 388 2644 2722 2048 1950 1784 1764 1890 1528 4170 3560 3594 3152 3232 4046 984 1054 3250 3058 1264 1346 3030 2930 2196 2784 3284 2618 ADP 870 736 1852 1438 1446 1246 3128 3918 944 748 1006 740 1184 2174 3008 3190 186 560 822 738 1300 1144 1270 1460 116 138 456 238 252 156 452 466 310 262 634 92 1074 1328 92 378 0 194 318 538 1044 822 2034 1190 4254 3720 494 346 0 0 600 458 3056 2584 9218 5994 9410 6616 970 1208 1670 2174 572 284 2164 2418 3588 3936 358 538 3446 2328 0 0 1986 1538 3000 4182 910 1058 2688 1498 514 192 2936 5168 1958 2410 416 154 4544 4848 702 1168 146 1250 1614 1324 2486 3126 Aspartame 2022 1848 40758 42282 51448 55432 7828 8306 10834 11938 12476 12682 16868 17796 7408 6886 9328 7946 9994 10100 38966 40090 17920 21036 1480 1448 7206 6154 432 0 4482 3872 3846 3376 6768 6964 7812 7588 3556 3048 846 576 394 412 4520 0 4690 4506 5510 5972 4254 4010 494 258 6160 7032 7574 8190 23954 20590 45290 48770 6580 6154 3738 3932 930 1126 5086 4712 24448 24116 2420 2122 4230 4278 698 454 7876 7546 7084 6248 3586 3520 4392 4742 8172 8812 24334 22152 6286 6342 966 1298 16024 16076 1872 1804 7254 7240 3850 3108 488 602 Benzaldehyde 516 1946 8236 9444 7962 8972 23482 23280 5884 5496 5948 6796 21488 16486 7366 7698 3228 3688 11880 12036 15194 15034 8894 9012 5260 6318 7992 6412 4172 3964 8750 7936 7220 4724 6976 9264 8408 7810 4062 4686 6336 6130 1956 1812 9396 10956 47494 47668 28800 26280 7654 6224 6892 7056 23046 21888 7424 7272 35752 34370 27530 27166 1028 1550 8158 6562 7854 9542 8312 8552 20650 21974 4870 4950 22248 24426 4038 4278 2672 3138 7032 6972 5186 5794 9534 9896 13604 12202 21990 22056 19472 18496 7860 7054 21648 22260 2426 3362 31870 41858 7546 5900 8336 8606 Benzamide 14462 15986 23562 21790 12622 13282 20110 23564 9744 11450 10648 10016 20176 23124 9376 7710 10068 9520 9424 8814 9790 10258 14810 15428 14002 15134 6372 7228 12156 12458 9722 8806 11156 10930 10154 9610 3312 3254 1984 1804 2980 3528 372 364 11520 11856 14698 16402 22892 22554 8144 8568 2348 2970 17242 14314 12874 12658 26568 26598 31872 32644 7226 6968 14414 0 7538 6960 6348 4728 11278 12770 8266 7792 11694 11592 4688 4276 4418 4746 7534 9804 3282 3288 7904 7800 15294 14898 24096 22664 13040 15158 6316 8318 19214 19560 2690 3060 12796 10420 6964 5474 5746 5708 Benzocaine 1766 2322 30702 35754 18988 18506 3668 3786 5132 5052 2904 3544 6138 6412 1776 2148 7782 8964 8928 9264 15764 15482 10860 8940 13446 12666 24968 21958 12640 11328 6036 7668 13088 13758 5398 5190 9780 8792 13232 14686 19942 17376 4214 4684 10634 10050 5728 7458 3430 3948 11798 10720 5234 5340 18432 16134 6168 5826 10868 10518 8856 10012 5830 5564 9716 10536 11748 11342 15008 14546 19230 18798 7982 7332 2178 2076 6098 5296 9258 9948 3938 3566 13496 15142 7274 6548 10560 9522 9856 8970 9772 8984 8618 9422 16490 15696 3682 3028 7016 6214 22908 22358 1224 1070 Benzoic acid 5164 6894 7486 7344 7672 7672 5506 5678 3852 2826 3832 3368 5822 5112 5394 4942 4852 3838 7476 8406 9242 9008 9308 8782 4184 2648 5788 6172 1656 1684 3412 2890 4026 4180 3532 0 7198 6634 5044 5192 5196 5464 2336 2484 4890 3890 6144 6906 5326 7500 3980 4002 4410 4174 4454 4154 3038 3954 3476 4518 4276 5416 6396 6232 5482 3536 0 1982 5204 4988 3648 3200 2274 2854 3302 4324 3276 4706 2544 3694 6886 5710 3768 3106 2528 2370 3846 5152 4034 3142 4692 4122 2248 2944 5820 4382 2468 3362 5450 5008 2196 2174 2898 4868 Cadaverine 4944 4642 4104 3550 3620 3376 4272 4170 5060 4214 4740 5578 6134 7244 5594 6558 5824 6700 6224 5772 6010 6026 5568 5810 5754 5994 6742 7766 6044 6090 4912 4162 4492 4206 4138 3642 3482 3992 4218 4208 4086 3474 3274 3006 3104 4172 3180 3012 3482 3292 3380 4070 3220 3360 3544 2804 2624 3188 3832 4660 4574 4768 3768 2878 3734 4732 3190 5782 2898 3098 4090 3004 3524 2812 3042 2932 2338 2430 2096 2050 2620 2294 1716 2402 2670 1874 1818 1830 2838 1642 2300 1824 2266 1918 2082 1924 1836 1900 1786 2146 1986 1706 2498 2092 Caffeine 8328 9124 55466 46324 2992 2960 185542 188912 18006 17960 16396 15010 113966 113560 126252 123540 245570 256694 207238 196382 17852 15736 196960 186510 119022 119950 126314 131254 126264 122970 114886 120676 45220 46500 148282 117312 298908 301006 71662 73268 157040 163936 93864 90192 2578 2248 183912 225592 90000 86726 67924 62316 181806 176872 48830 52312 41058 40966 250254 244146 142536 160052 104582 105056 88774 95812 143748 143714 132824 140540 268200 261916 77316 71762 270226 269622 511392 487026 71152 68214 31236 32502 115176 115608 93280 89334 133160 137078 185314 204130 167404 164452 148854 153674 41280 36844 5758 5522 211470 205156 76926 76484 162622 160976 Cinnamic acid 12734 14764 23754 22434 18816 21356 0 0 9722 0 0 0 11688 10622 9940 10216 11064 0 13438 13306 0 21604 0 18750 0 9206 12208 14484 2760 3846 5942 0 0 0 6716 0 0 0 8632 10128 9690 9756 0 0 9344 0 0 11364 0 0 8404 8786 0 4142 14756 15378 15096 14184 19018 18134 24716 24928 13462 13306 0 0 0 4144 0 0 0 0 7456 7104 9372 0 7124 6538 0 0 0 0 0 0 0 0 0 0 0 0 12132 11058 5474 6194 0 12474 0 0 17002 17334 7100 0 0 0 D-Alanine 29660 28092 1684 1754 1310 1140 1562 1458 734 936 542 788 14926 22996 156 400 8292 12302 5880 5256 5630 3848 3424 2680 17336 18638 14572 16854 104952 80916 19446 21770 52828 42230 7950 9088 52012 44814 149118 140154 98792 88138 25492 0 38774 47276 19006 23260 52462 57576 83726 72078 43698 41638 11376 13690 1576 1456 1844 2710 0 0 3844 2762 75342 81660 30322 35652 98208 149306 9070 7386 48492 50752 1384 1304 15704 18932 26154 31316 1708 1882 7996 8924 13014 13580 82572 65306 2836 2854 10448 9664 8934 8348 21048 22026 8642 8842 38768 40108 34384 30724 33972 46898 D-Serine 193354 177136 45178 40908 8456 8576 11822 13648 7118 5520 7630 7588 42846 40942 590 526 25290 28348 132522 111872 4862 5498 39162 39066 297214 271658 64532 56656 94560 104180 34090 33990 112490 112314 26306 26132 128228 130002 263966 220308 160010 145218 82414 79208 65476 74222 111822 90582 83796 88458 188744 196944 132998 116276 41424 47014 2012 2588 5912 7734 0 156 12870 14528 161032 144046 65698 61470 180308 189740 39664 34056 99354 124010 10392 9656 42448 45798 71046 70776 52336 53472 100508 104136 37610 45384 72752 73542 14314 12426 58622 67046 33940 33948 146958 156672 114326 99270 150388 160032 18552 17444 124110 126738 Deoxyadenosine 1538 1996 5436 5334 2656 2758 3248 3300 828 1344 2148 1506 4640 4970 4644 4304 0 2530 2910 3168 3038 2546 3790 4194 5074 5510 1036 1254 1006 1082 1234 1396 2298 2604 2170 2120 780 614 1030 1014 718 738 474 718 4684 3770 2114 2600 1336 2046 2114 2362 622 618 7042 5480 5146 4642 2460 3086 5684 5398 2232 2604 2720 2030 2082 2056 964 1070 3530 3348 1212 1272 4012 0 1064 1088 2362 2588 2030 2326 2238 2336 2696 2458 0 2636 5982 5524 5476 5794 1966 2092 4324 3956 702 904 3494 3716 2118 1730 0 2926 Dihydrothymine 2640 3142 1530 1366 1256 1276 3012 2760 720 658 632 820 1874 1658 1116 1296 1202 1178 2046 2100 1478 1220 2382 2000 1450 1476 1350 0 1676 1826 1396 1554 1656 1690 1350 1600 2748 2952 2526 2710 1800 1626 1032 810 1404 1644 1994 2460 2740 3622 3182 3506 1446 1294 1910 2382 830 714 1570 1588 372 0 1612 1322 3060 2970 2016 1462 3450 2996 2016 2118 1442 1358 2064 1714 1168 908 1836 2208 1378 1490 1148 0 830 1182 2600 3356 1122 1572 1544 1528 1410 980 4060 3506 1230 1254 2788 2848 1152 1284 3440 3246 Elaidic acid 674 458 0 424 180 448 230 572 346 776 598 592 996 1320 1500 1314 1386 2108 1422 1626 1882 2208 2010 2042 2230 2638 3280 3938 2684 2968 0 2648 2828 2554 3140 3114 2700 2900 2850 2812 3348 2924 3210 3096 3374 3482 3692 4984 3494 3824 4216 3854 4210 4366 0 3120 3702 4628 5742 4692 5570 5560 4880 5686 4990 4640 5396 4158 5480 5130 5140 5198 4686 4522 6164 4698 5122 5190 4598 4548 5468 6220 5440 5904 5930 4878 6260 6096 6146 6114 6254 6154 5478 5354 6334 7476 5916 5760 5216 5856 5506 6318 4912 5466 Glycyl-L-leucine 1662 2030 18374 17048 11296 11830 1826 1706 4830 3724 3718 4946 3324 3514 1776 1594 2550 2954 4162 3862 12416 12450 7278 6740 518 604 5362 4588 312 534 2230 1876 1812 2232 2046 1812 3820 4054 1228 1300 544 498 0 240 1592 1338 1806 1972 2054 2210 2882 2808 78 128 7566 7796 3840 3690 8940 8618 14458 12148 1296 1560 1684 1900 878 668 2488 0 6350 6558 554 554 1256 1342 222 0 2936 2684 1872 2212 1552 1340 1234 1534 2946 2610 5872 3922 2936 2702 688 508 5948 7088 542 788 2102 2382 1286 1440 636 0 Glycylproline 25558 27520 57576 56460 8722 9382 16270 15756 7798 7748 7038 7282 5784 6854 5782 6466 10820 9294 14486 17110 25876 28506 33390 33214 8364 10778 2190 2700 3780 3538 6418 6446 11088 10766 9236 9690 24908 25878 10286 10592 6328 5930 1930 2412 9360 9028 9154 9056 11988 11890 18484 15540 4772 4610 18502 17756 14280 15686 9160 9668 4648 4848 17296 15686 19204 18664 4284 4218 12782 14652 13072 12872 5724 5392 6904 7098 2452 3158 13682 15076 17544 17188 3316 2984 4552 4164 5034 4442 10188 9636 4666 5126 2502 2958 30076 30514 4112 4070 15380 16236 2592 3350 14070 13320 Guanine 1056 1084 4552 4698 3442 3194 1590 1532 3734 3938 3388 4298 2556 2722 2810 3186 7762 6742 4330 4396 10318 11038 11038 10378 1586 2242 3410 3534 1588 0 4366 3714 5524 5582 3350 3206 428 388 1446 1658 1584 1410 1042 636 1684 1796 0 1354 780 972 2536 1952 1996 1756 5778 5718 4140 4434 4078 4568 4110 4484 4126 4356 3944 3678 2622 2368 1956 2204 3316 3272 2640 2600 1906 2112 1194 1298 7840 8270 2468 1988 2130 2016 2118 2682 3414 3574 1894 2036 3018 3222 1086 1488 3212 3142 2100 2416 1500 1760 2260 2396 1558 1708 Hypoxanthine 182 2782 38810 38096 7290 7516 5894 6974 4542 5118 4252 4180 6284 5688 5476 4866 19930 21372 19538 16950 47576 48044 27322 31292 2012 1588 7004 6550 336 312 6472 7888 16016 14354 10650 10488 344 0 2738 3074 286 2148 1446 402 4164 3496 558 482 212 586 9034 10348 4322 4518 87554 96338 28246 11580 5874 5298 28134 30986 7416 0 11462 12232 4452 4666 2724 1892 14562 14036 962 962 1004 1104 226 178 30768 33720 1948 1474 3134 3752 5030 5788 9156 8010 11678 11802 12146 10632 426 712 6458 6346 16476 16942 6626 6510 6864 6732 962 1160 Indole 5238 5554 17392 16930 23086 19522 12176 12154 10042 9072 11522 10908 5620 5266 4096 3476 5010 4448 7448 7248 36098 27136 7942 8402 1270 1536 5020 4680 688 1024 2296 2496 3630 3214 2752 1990 9480 11274 2748 1788 2228 1564 872 722 2660 2814 4566 3544 5744 4806 3614 4520 338 520 5802 6418 7728 6752 16644 14262 25276 21928 4350 5130 4798 5544 1124 890 5240 4482 7874 7446 2242 1924 3346 3692 566 496 3784 3830 6230 4574 3304 3136 2272 2860 5406 3854 5658 7132 4922 4424 926 1330 8526 9342 6144 5502 4328 5936 2492 2004 2600 2314 Indoleacetic acid 5744 5714 16988 14368 15782 14778 29090 29700 19038 19188 19108 20846 30776 31834 5420 5354 0 0 4262 3780 12540 13756 13646 13428 560 324 0 0 0 0 0 0 0 0 1118 1196 11650 11460 1604 1570 0 0 0 0 0 0 36242 32356 18132 18404 644 606 212 0 1202 1170 11774 10452 39838 40388 33234 34182 1062 1106 6364 8300 506 714 4894 5882 27232 28058 0 0 23310 20464 0 0 1952 1334 2154 2326 2366 3120 2996 2840 346 236 15514 14982 14952 13204 2346 2732 28662 26796 0 514 9264 9050 146 0 560 348 Indoleacrylic acid 96024 92434 376362 368768 478294 481394 318032 312842 253974 248234 259104 246006 127134 134008 104310 105304 112432 109046 176316 169660 653894 635020 202040 199952 48754 42610 71796 79458 21386 22968 61574 58356 72594 73162 66484 66344 235690 257208 34268 38140 23202 24412 14246 14064 62780 60334 105448 104670 139856 137636 103348 102478 5922 6096 142900 141772 194146 189386 383196 383526 576398 595128 117500 122770 98460 100640 26738 26660 106062 105096 201512 198160 43548 36814 111482 106684 8460 7802 97026 87162 136262 137656 70372 71114 73006 66684 93608 87878 157308 154734 124804 122220 22908 20860 203474 205304 151372 156608 99522 106622 35594 33390 62230 66564 Isovalerylcarnitine 5056 5304 1256 0 0 0 2608 2156 878 728 1200 966 4790 4600 3476 3418 7032 8014 5264 4766 5410 5726 606 682 3126 0 3586 3856 6480 7926 14728 17406 3598 3594 2960 3258 274 218 5146 5232 5940 4356 6888 7128 4576 4974 3446 2332 12306 14278 5126 5336 8236 8684 2768 2276 1558 2038 1516 824 1438 1084 3162 3214 5490 5044 7208 6716 11782 11304 6042 5008 5866 7108 4714 4856 9198 10336 8084 7164 3664 4108 12392 13614 12532 11142 9352 9342 1452 1126 4396 3918 4020 4220 1872 1432 15868 15238 3688 4134 4006 3480 4530 5256 L(-)-Nicotine pestanal 0 0 0 0 1106 1148 498 716 0 1394 0 984 1210 1400 732 674 0 590 616 0 1250 1054 0 800 1006 548 0 1420 1038 1034 0 1500 1036 1356 0 304 460 748 0 1562 0 958 554 724 630 564 1226 1282 740 710 806 780 255954 337776 12646 11588 3866 4652 3100 6932 2416 4420 1030 0 5138 5168 9284 8958 4526 3578 3446 6938 7228 3408 2524 3068 3790 4972 5648 6600 3762 2716 1444 1540 1434 1718 66338 65158 56920 0 114806 111232 4662 9512 5394 5536 283230 284988 3856 5350 4348 6236 0 7628 L-Arginine 13818 13142 1722 1262 278 680 1854 1656 642 1124 572 912 2404 2450 1668 1428 6462 6804 2886 2400 1480 1614 8966 7366 9162 9790 12008 11446 11864 12170 8644 8566 10956 11396 7704 7514 4244 5084 32274 32160 16160 17278 10346 10310 10430 9520 1480 1638 3594 3502 11874 12692 6058 7254 14102 14308 5752 8002 598 778 488 462 5886 5664 11980 10212 7958 8058 11068 10742 1712 1786 8746 8600 1048 0 5286 5042 1274 1460 1908 1944 8416 7948 3330 3492 10660 10632 1934 1422 2796 2884 6280 6270 3416 2768 7844 8706 11766 12176 13448 12756 8384 8876 L-Carnitine 1908 2206 1712 2084 1562 1482 1582 1510 1014 0 1156 976 3226 3090 2928 2902 2476 2448 3146 3298 2130 2526 0 1342 2100 2372 2794 2544 0 1528 2628 2562 1932 1972 2030 2664 0 0 2660 2978 2214 2030 1544 1748 3298 2496 3456 2764 2768 2886 2718 2808 1932 2658 3554 2254 2604 2730 1314 1450 2000 1594 2748 3256 3038 3198 2702 2168 3960 4532 2386 2932 0 1656 1588 1514 0 1308 4798 4454 4000 3016 4160 3280 4202 3608 2100 2136 2002 1558 3082 2666 1878 1826 2250 1722 1612 1550 4234 4332 0 1718 4092 4702 L-Glutamine 6016 5806 7378 7152 4582 4176 10468 10390 1952 1844 1984 1970 8002 7022 6704 6598 2826 2356 6284 5264 3044 2766 7302 6602 6406 6068 3090 2798 3556 3554 3248 3028 4216 3742 5266 5822 5826 5948 5076 5362 3924 4018 2158 1800 5120 5510 6146 6662 9014 11872 5254 5102 3194 3702 5068 6086 2418 1922 3086 3396 0 794 3660 5062 6234 8104 3856 3456 5084 5536 6768 0 2824 3140 8746 9300 3208 3244 4082 4372 4958 4046 3806 4410 2554 2672 4204 3342 4040 4216 3600 4018 4938 4160 8854 8942 1482 1668 7524 8892 1936 1882 9998 10042 L-Histidine 5240 5202 3308 3404 3358 2144 10190 10024 1866 1636 1252 1956 4732 5118 5484 5496 2848 3064 5002 4554 9872 10278 6464 6422 3818 3528 5586 5588 2498 2796 3698 4038 4124 3890 3174 3282 7794 7812 6888 7000 4536 4322 3724 0 4534 5046 4766 4518 5932 7734 3658 4218 3420 3468 5968 0 4484 4774 3552 3472 790 1016 9048 9064 0 3438 2510 2988 5084 4388 4280 3696 3382 3442 2708 3106 3892 3736 3316 3924 4716 4088 3948 4912 2490 2356 5216 5846 4638 4934 4694 4540 2962 2424 4858 4810 3418 3400 8096 7170 2424 2762 10270 8810 L-Lysine 4244 4786 7310 7540 4052 3704 5634 5762 2416 2296 2850 2432 3368 2506 1644 1904 2274 2218 3094 4942 3046 2700 4304 4620 1172 1130 2218 2314 1458 1314 2456 3056 2258 2498 1830 1790 4112 3840 3764 4726 2724 2396 1438 1288 1944 1768 4246 4910 3190 2966 3224 3162 1072 1086 4296 4498 2926 2760 3856 4124 3050 2612 2900 2694 2990 2796 1432 1916 3594 3378 3010 3384 1426 1490 2114 1998 1220 1006 1954 2332 2338 1908 1614 1872 1348 1806 3410 3666 2076 2864 2004 2766 888 938 3992 3626 724 862 2864 2914 1478 1774 4132 3406 L-Norleucine 12596 16154 15510 14980 15388 15112 15646 15848 6046 5988 6466 6340 10226 10572 7600 6500 8138 7840 12412 11876 17254 17748 18742 15248 3684 3574 9298 9242 2064 2248 4660 3916 6832 6194 5520 4524 12322 11966 10402 12050 4054 3676 3212 3054 5976 5850 9266 9112 14370 13954 6638 6334 864 1046 15514 15528 13204 15336 13370 18676 17850 19834 5976 5020 10832 10770 2764 2738 11254 11314 11048 9974 3174 3038 6936 5782 0 1492 8600 8464 13914 13520 5630 3540 4036 3360 10274 11664 12334 9786 8108 8118 1956 2286 12046 12698 2482 2328 10282 11294 3042 4042 9738 9570 L-Phenylalanine 100348 144776 304378 223618 224862 255882 150042 159762 116782 127078 132536 129260 140038 141168 117396 122488 125838 124300 163990 168104 250128 247190 217752 209264 107656 105386 144204 158190 31658 33002 66918 71820 88058 89904 75062 70890 138612 142070 95308 66472 112304 99648 38036 40280 109310 112462 145500 144426 164442 159082 102650 96022 43216 42618 160180 155202 167338 166384 241836 236638 309412 316162 155444 155856 118376 127004 41168 39940 135426 143940 159514 161506 72250 79962 119870 109772 77200 73504 105292 97778 194792 195738 103220 92632 87062 88230 112516 111212 170356 174142 147588 153776 59956 57328 130508 134680 93784 90826 176646 174386 69060 75090 163938 161892 L-Proline 47302 45638 94770 102154 16972 17366 26412 25442 8676 8406 8922 8528 17734 17662 14284 14680 24608 24688 46326 53788 41980 38676 74462 70754 21038 21650 7378 6480 7432 6652 9000 7892 16774 17410 17954 16104 72968 65252 27022 25212 22258 20820 3304 3844 15524 14832 33610 36704 59620 59768 31796 33200 8210 8232 32628 34808 10126 9428 17008 16052 5096 4824 24926 23538 32182 28616 8536 7206 27518 27302 29754 28620 9776 7952 15400 28440 4762 3652 17192 19728 30562 30674 5766 5510 6400 6686 14114 12486 24018 25528 20062 17912 4306 4442 48636 47588 7954 9228 30202 32316 10380 9316 29696 27898 L-Tryptophan 28770 29632 87626 82786 99244 95970 78700 79790 53314 56700 61948 52438 27822 29680 27204 25426 26542 24312 39578 41226 137638 132700 46750 42470 10710 9330 17692 16814 6090 5766 14278 16742 19484 21130 16688 15464 65788 68034 12312 12496 8242 7368 3810 4832 18516 17890 22648 26076 43378 38924 29004 25880 2188 2676 40356 37040 46716 45592 77300 85890 125108 137780 35436 33176 36252 32954 6848 7948 34762 35078 48180 42860 11286 12200 29760 27220 3120 3208 24734 27244 33908 34162 17652 16502 17468 18796 24648 26342 43508 43640 31684 29084 5788 6644 45996 52656 45426 51140 36726 34826 9528 10692 18400 19440 L-Valine 20504 21580 9972 9388 12924 12294 16622 16572 12212 12782 13518 12644 13232 13178 7226 8546 6856 6350 4534 4558 6390 6546 12454 14262 6784 6136 5118 5388 7146 7298 5328 6070 5754 6428 7160 8050 10596 11558 12256 13284 10900 10758 5962 4996 9310 9124 13148 12084 19556 18666 11378 10380 10344 10238 8740 10868 5820 5934 16570 16470 15162 16450 10144 10296 11572 11204 8800 8032 12216 13972 10846 10820 4918 4676 13278 10952 4364 3750 7572 7828 11036 9746 3762 3850 5004 4692 11382 11780 8968 11468 9292 10132 8344 9342 12038 10764 16002 15694 12578 12548 6618 6952 7360 7106 m-Coumaric acid 21286 32428 29872 29070 28732 33716 26056 22624 13476 8266 16414 13456 28332 27226 24420 27108 19224 18216 34572 30578 44918 33926 28116 40702 13508 10272 26050 32566 7076 9108 10014 12862 17920 18390 16378 6574 30476 26594 28158 21452 27198 21906 10506 12088 25682 23466 33666 31696 34052 34786 21508 20692 24278 21296 27398 25436 21338 20842 19984 31242 23172 30606 37454 37504 25198 24080 11792 11378 35372 31866 0 0 18584 15172 0 24436 23016 22364 14736 17416 37562 34928 23826 20198 19022 17860 24626 22482 23510 23462 24256 25114 14270 14348 27758 28410 17588 16716 36128 0 10158 11916 0 0 N,N-Dimethylformamide 97668 106620 29434 32368 55038 51166 13626 18068 21494 16704 13752 15590 72392 69650 20452 23942 23244 20288 14916 18072 176504 126496 32052 32864 26874 20606 103512 97844 34082 30928 63898 65816 34146 38902 17680 23070 28274 29082 62686 68070 72632 70248 28906 20512 25754 26678 85248 100602 126580 84936 36610 34438 60924 47656 59098 58718 59076 81112 6086 18420 2192 3698 18910 19822 161122 158030 22338 21828 30386 15036 7194 6830 25222 21356 5620 5976 10294 0 0 123856 89068 60874 2400 3040 1924 3324 25380 43898 0 138312 29176 26016 21136 44400 77044 59134 39670 34186 0 20864 56694 61588 3010 6020 N-Acetyl-L-alanine 322 178 538 0 0 0 0 0 0 0 0 1802 2288 2212 2348 2708 2108 3752 2536 2926 2688 2848 2890 2704 3332 3320 2438 2662 3450 3506 2572 2590 3850 3642 3294 3106 3852 3232 4760 3014 4032 3562 3374 3594 3622 3134 2768 3120 4058 2806 2858 3474 3690 3528 3170 3088 3562 3022 2812 2964 2694 1360 3048 1888 1542 2990 3264 2914 3506 2900 2990 2688 3426 2646 2722 2904 3022 3040 2520 3076 3328 2636 2526 2886 2336 2478 2426 2800 2292 2168 3220 3006 2642 2380 2540 2048 2170 1860 2276 2222 2330 2362 2290 2092 N-Acetylneuraminic acid 4496 3894 1892 2018 674 476 212 0 952 0 1578 966 8908 8812 6522 6416 6382 6846 4434 4250 462 460 2946 2764 15768 13976 11412 12976 6580 6176 9808 9186 4368 3732 7854 9220 5616 6566 5652 5930 10294 10298 2334 2652 6866 8132 14720 14042 7784 7098 4860 4832 7446 6270 7520 6798 3422 3636 536 626 5262 4328 4052 4420 7976 8490 8356 8718 6788 6510 6228 6374 7754 7304 3064 2788 11900 11578 3226 2694 5676 5440 4420 4292 5308 5660 5164 4788 3432 3576 5496 5698 6360 5742 3246 2896 4100 3822 10250 9262 6218 6136 4252 4306 N-Acetylputrescine 6880 6484 5506 6202 5452 5558 4960 4394 4650 4568 4718 4568 6538 6502 3846 5438 4278 4238 2124 0 4822 4904 4392 3846 4000 5110 6916 6706 3284 3600 7300 7376 4628 4510 3186 3108 4298 4074 3802 3850 5402 5070 2550 2462 3290 3100 5632 5782 6918 6854 3950 3640 3522 2812 3280 3738 4018 4182 5572 5520 4396 3710 3418 3544 3470 3540 4166 3712 3524 3134 3116 3628 4800 5534 5510 5546 3042 3634 2878 2996 4110 3996 3930 3978 3278 3434 3592 3016 3634 3700 3746 3676 3966 4408 3790 3752 2218 3566 3700 3774 3986 3822 3614 3158 Niacinamide 1236 1204 3876 2784 1694 2838 4936 7122 1284 1204 1398 1210 2308 3456 4444 4010 676 630 1280 1806 2282 1492 2350 2824 272 232 1090 0 640 648 0 698 532 806 838 556 1962 1960 672 1002 0 664 0 540 1274 1632 4614 2466 9248 0 0 1056 0 0 556 1128 0 3710 15578 9090 12806 10090 2212 0 3060 2886 848 920 0 0 6358 6184 596 752 5324 3294 0 0 2808 2142 4716 6638 1544 1766 2922 2114 606 0 4028 6322 0 4726 0 0 9318 9858 1406 1298 2574 0 0 0 5246 0 Nutriacholic acid 852 984 4118 2042 932 1354 2140 2474 2070 2470 2124 4206 4724 5652 4728 5510 4872 3766 5156 5144 5502 5330 6508 7314 7292 7978 9488 9182 6594 6640 7324 7614 7224 9330 8184 10000 8774 7502 10752 9942 8744 9130 9310 7818 10454 8974 9148 10106 8474 7658 7952 7930 7816 6942 7410 8422 8566 8042 6936 8882 12960 10796 7116 7986 9000 8774 8450 9444 8184 9016 8316 9656 8482 8906 8492 8294 8904 10436 14384 12614 9160 7810 9190 9522 9398 8178 8378 9930 10178 9294 9542 9406 9556 8204 9124 10542 8644 8456 8386 9882 8518 9144 8838 8646 o-Tyrosine 3782 3158 23950 18636 4672 4752 1938 2268 2856 3058 2944 2828 6582 7396 2816 2874 9658 10122 13052 13298 12108 11742 11798 10556 8240 7928 13514 12572 5950 4748 5954 5310 10676 8374 5308 6400 16324 14706 11078 11594 8324 8204 7438 10398 7794 9530 9246 10924 7512 8038 7552 7322 4860 3970 16660 17230 2836 2786 6120 7010 3050 3590 16150 15700 12636 13516 3678 4406 6984 7054 7792 7390 6070 6426 5774 5478 4770 4478 12170 12900 7254 6522 8506 9036 6542 6428 8600 7690 8724 8746 10684 10634 7106 6372 7410 6896 7562 8304 10754 11518 10110 8564 3304 4266 Oxypurinol 2706 3774 24114 25074 8400 7896 916 778 3498 2946 3666 4014 3528 3032 9502 9432 4016 3716 7794 8634 7938 7898 11258 11668 1302 1236 3550 3730 0 1142 2862 2196 4682 4632 3820 2290 2600 2582 2738 3340 0 0 1330 0 0 1806 3430 3526 2880 2558 3566 2822 854 614 7558 7670 3836 2990 3266 5038 2046 6232 3324 2282 5404 4222 1826 1262 1852 1800 0 3920 0 0 2064 2570 0 160 2366 6514 2892 1952 0 2122 0 0 2594 2826 3118 2536 3556 2678 0 638 7038 7690 0 1508 0 2752 0 0 0 320 Pantothenic acid 1654 1314 15752 15814 22600 20464 13654 14734 10502 10382 9980 10574 1912 1590 12058 11800 452 252 5776 5502 11930 15050 0 2932 1834 1534 544 274 346 336 674 658 760 566 876 1568 3324 1856 0 0 260 0 864 1126 812 852 692 794 2016 1928 0 1540 780 906 3926 4634 1080 1542 14548 13666 49690 49860 878 814 1512 1284 444 0 0 0 3130 2292 120 0 2822 2958 416 698 1902 2202 2228 1926 750 578 1134 914 876 1444 3982 3502 1980 1800 516 370 4822 0 1766 2312 998 1228 0 344 1830 1766 Paraxanthine 9134 8768 36662 36814 6910 5246 93624 98534 12118 11590 12572 11302 53112 57894 113640 112594 130848 127628 72590 68842 17408 17084 82376 74102 89854 81304 82400 72920 43718 40132 24554 26756 14170 13030 39704 46318 126474 119900 44204 43656 17104 17914 60306 63356 5198 4522 82326 83742 20824 20602 43012 41380 66776 62550 48908 49286 47002 44492 82994 77794 67100 83312 56920 59330 32152 30336 55774 53070 75042 78948 86350 82766 32692 33290 139876 138028 194566 210144 26166 25274 14966 14280 44016 42222 43628 42674 58394 62264 84278 86084 73686 68040 24144 22432 45182 41110 322 0 63780 55166 8366 9222 57520 57650 PC(16:0/16:0) 41192 39656 49436 52746 45994 47058 42582 51002 47006 44444 35344 29784 16800 8602 4670 5024 8882 8072 4730 5186 3572 3446 3372 2748 2192 3090 2072 2234 1948 1282 930 0 0 0 1028 1532 1092 530 548 0 0 436 6380 9482 5336 2262 374 636 426 0 0 0 0 0 0 0 0 0 0 0 0 604 8792 24588 15662 9192 5280 2982 1796 656 0 246 0 0 452 2234 3152 6702 7964 4826 2176 1246 1504 942 714 382 0 0 0 0 0 0 0 0 152 432 0 380 0 0 0 0 0 0 Phenylacetic acid 1828 1904 3800 2216 2238 2604 2282 2308 2454 2250 2530 2886 2566 2862 2298 3100 2426 2310 2050 2966 2124 2308 2354 2500 3236 3700 2410 2718 2772 2398 2392 2854 2786 2550 2216 2830 2352 2948 2284 2804 2928 2870 2526 2414 1894 2508 2538 2436 0 2486 2700 2700 2678 2322 2506 3148 2864 2916 2238 2454 2852 3494 2740 2672 2546 2966 3054 2684 3094 3148 2516 3254 2900 2328 2794 2742 2720 3818 2888 3062 2146 2620 2782 3082 2434 2522 2948 2416 2756 3108 3050 2348 2320 3004 2986 2646 2858 2620 2746 2366 3074 2978 2888 3230 Phenylpropiolic acid 3082 4430 4952 4554 4444 5270 3610 3350 2258 2120 2496 2214 3612 3842 3442 4202 2496 0 4924 5078 6140 5380 4164 6474 2308 1974 2976 3876 1486 1404 2138 1560 2664 2116 2044 1418 4058 3676 3406 3250 2178 4268 2002 2392 3842 4214 4668 4400 5418 5514 3670 3334 3326 2210 4808 3912 3214 3252 4070 4894 4086 4610 6096 5300 3712 3570 1998 1684 4232 4576 4128 4668 2590 2570 3322 3600 3722 3378 2500 3244 5822 5350 3450 3220 2204 2294 3732 2974 3868 3860 3786 3682 2082 1812 4232 4812 2834 2770 5240 5704 2380 2002 4972 5496 Phosphoric acid 9018 7586 4942 4298 6876 6174 4382 3480 4846 4662 5976 6638 6452 7176 6842 7812 8802 9036 7902 7744 4256 4622 9628 9192 9458 8250 17886 15362 11654 10684 6882 7124 12860 13420 8226 7714 5764 4984 12144 13018 10454 10578 12184 12536 12552 13280 5210 5806 6804 6898 12808 13950 17312 16160 8738 8404 5236 6196 7714 8090 11922 9540 8548 8418 9524 9128 8614 8136 10658 9936 5936 5424 13494 12138 10330 9726 17632 18008 6072 7564 8738 8410 9044 7876 3982 2984 9924 10030 5168 5606 5598 5390 14342 17552 7626 6810 8976 8286 10958 12134 14386 16670 10692 12736 Picolinic acid 1728 1992 8548 10214 3914 4718 5642 5126 2636 3496 2060 2848 3370 2856 6190 5992 2694 2722 7706 8008 5954 5394 3872 3574 1394 1380 2300 1860 0 686 2290 1738 2344 2184 1646 2138 4052 4634 2882 2924 898 502 1454 1670 1570 1554 2132 2266 1376 1382 1454 1704 2632 2182 6594 6088 3140 3842 3452 4640 9266 9640 2140 2694 6418 5596 2164 2160 1666 1806 2898 2854 1032 832 3766 4364 294 374 4542 5116 3868 3586 4110 3950 2594 2866 4044 3248 3946 3554 4050 4740 0 1360 4558 4944 1910 1968 3364 3548 1168 1384 2744 2826 Pipecolic acid 7534 6716 11880 10884 5608 5896 8300 8582 4108 3812 3578 3966 4148 4582 2764 2990 3390 3454 5194 5170 4404 4168 7892 7180 1394 1760 3300 3256 1532 1526 3468 3376 3342 3474 2622 2792 5992 5304 6164 5382 4086 3378 1906 1696 3072 2904 5770 5958 4738 4354 4670 4422 1330 1418 5556 6010 4048 4114 6446 6328 4576 4124 4588 4200 3932 4312 2214 1768 5786 5790 4504 4250 1696 1682 2768 2284 1296 0 3144 3130 2808 2932 2424 3284 2526 2290 5570 4618 3100 3440 3134 3228 1620 1366 6036 6116 1386 1182 4448 4898 2532 2562 5196 5308 Pyridoxamine 25624 23870 14100 15126 5370 6262 17884 18244 6190 5600 4788 5034 11454 10696 8720 10170 9420 9468 10262 11308 14178 15270 22148 19854 2864 3358 3556 3702 10264 8878 13112 13248 15292 15650 16274 15882 35084 38206 23238 25574 8632 7836 8490 9616 11680 11994 40408 35152 28340 27038 7424 7538 0 6162 24682 26502 14568 13842 7254 7100 2176 2254 8800 8492 33142 29390 0 9384 22322 22460 22764 22252 11948 12782 20026 17400 3200 3174 16792 14932 5954 7278 0 5410 8634 8726 25114 23120 9272 9618 7058 6728 1548 1432 41976 41076 3632 3866 15496 15062 8572 8198 25444 23340 Pyrimidine 1608 1378 2696 2750 5628 5946 5390 6602 1384 1754 1300 1254 2926 3142 2400 2042 984 932 3156 2554 6448 6664 3420 3108 526 654 1098 1064 238 350 924 812 0 842 1308 1454 4794 5198 624 604 1356 1214 460 1016 1048 0 1678 1718 0 4026 1376 1544 1216 1020 0 1324 0 1054 3508 3344 2640 2560 1938 1284 1094 1326 0 448 1154 1334 1660 1518 446 280 3298 2616 782 622 0 746 2694 1598 0 428 1378 1878 1302 1014 2106 2682 0 0 0 782 6902 5862 0 642 2016 1326 178 310 3732 3146 Pyroglutamic acid 21432 20894 14222 14170 14316 12478 55434 58220 3164 3066 3440 3404 26900 25640 23544 26172 4702 5544 23938 26504 7000 6366 35336 30828 8478 8332 2940 3138 11908 13536 10432 9922 13030 13298 20466 19584 22776 22356 10306 10310 13650 12182 5508 4408 19356 18840 21942 24214 51522 56728 21488 20852 11248 11312 22094 21274 3384 3204 10152 9096 1614 1620 14618 15440 34834 35842 11496 11182 16592 16076 29810 28922 8738 8908 33476 29640 5572 4664 14888 14274 9180 10562 11752 12816 5090 4948 10730 10784 15888 14818 13180 12784 6252 6382 49748 47290 3354 2796 37466 35124 3680 3268 66976 62070 Riboflavin 3866 4740 21196 18928 8026 7976 4916 5538 3488 3718 4004 3838 4352 4048 12314 12500 3574 3952 4630 5512 11642 11886 12320 12046 2984 2882 3174 2876 1254 1146 3384 3428 2130 2440 2722 2690 5696 4826 3176 2224 2944 2696 1580 1414 1316 1278 3532 3506 4670 5050 2116 2010 804 752 3782 3196 6658 6876 4642 4098 13232 12920 1790 1816 2754 3076 2784 2070 2922 2886 5216 5368 1370 1260 4734 4064 434 0 3004 3554 4294 4538 2154 2284 2538 2534 2948 2734 4128 4588 4300 3716 758 1198 6234 6502 2458 2178 3438 4154 2394 1722 2108 1918 Saccharopine 3786 3858 4006 2912 3574 3638 3596 3478 2676 2738 3020 2962 0 3918 3678 3184 2932 3140 3310 2872 3324 3826 3210 3078 2880 3068 2756 3258 2422 2240 2684 2640 1976 2514 2316 1780 2358 2456 2536 2116 2008 2490 2208 1768 1936 1980 1832 2294 2316 2346 2062 2516 1898 0 2212 1958 2236 2280 2128 2334 2054 1910 2118 1806 2192 2286 2546 2060 2016 2116 1806 1850 1832 1858 1614 1282 1538 1740 1674 1436 1112 1198 2132 1414 1614 1374 1932 1756 1544 1186 1236 1578 1334 1272 1406 1688 1340 1320 1664 1430 1080 1102 1410 1146 Scopolamine 888 782 3936 3538 4396 0 992 806 1068 1420 1254 982 3502 2890 0 426 1618 1978 2520 2756 4240 4184 1124 1260 3556 3254 2530 3048 0 0 2118 2062 2486 2580 2072 1970 1418 1460 736 602 0 804 0 860 1528 1632 1650 1198 1698 1664 2816 2120 614 384 1322 1506 2776 3096 1386 1228 1812 1398 2018 2020 1698 1694 1792 2082 1862 2210 3520 3306 2030 1742 1266 692 0 0 4618 4340 2656 0 2220 3522 2540 4072 2350 2330 3256 3132 2754 2160 1570 1864 0 0 1644 1652 1462 1422 0 310 808 662 Serotonin 0 1144 16938 18254 9318 9208 2414 2528 2858 3126 3488 3048 0 3440 1516 1168 2428 2532 2520 2350 9672 8908 5088 5294 372 656 1966 2162 0 428 1304 982 2572 2202 1642 1930 2460 2892 1016 1298 378 316 0 0 2782 2586 982 1150 1524 1428 2626 3140 0 874 6176 6116 3512 3050 4782 5240 5394 5186 3476 2892 1702 1644 692 986 1940 2084 11118 10928 1132 696 1344 1414 362 366 4172 3484 2634 2888 784 856 1166 1290 2026 2132 5908 5256 2298 2398 840 380 8638 9774 1340 1508 3968 4462 1128 882 0 726 Sphinganine 954 1468 2482 2632 1156 1324 1046 1004 20956 13752 8824 9002 94148 84546 1268 1836 1128 1240 1390 1662 5022 3956 1368 1414 2528 2236 40008 39958 1984 2396 2002 2536 1862 1754 2092 1544 1728 1782 688 592 670 856 840 530 996 1018 2558 3638 2186 2000 1916 1586 1670 1622 3322 1540 790 976 2374 1886 20354 19156 1274 1494 1662 1818 1094 1252 1810 1464 1580 1530 1204 1582 914 1772 2138 1556 1150 1518 1990 2200 1244 1020 2852 2648 2038 1948 2768 3686 1098 1284 2386 2428 2244 2106 2992 2824 858 1294 1678 2104 1512 2032 Thymine 1854 2426 13748 12732 10956 13944 5790 5864 4904 4702 5070 5044 4340 4354 2940 2724 4480 5144 7570 7390 15456 14408 8806 9568 1546 1020 1664 1430 612 552 1822 2376 2246 2664 2474 2282 3940 3820 1476 1660 1020 1236 490 628 1712 1762 3868 3240 2362 1814 3366 3378 1308 1218 4634 4662 3616 3556 12918 12090 15984 15274 2880 2632 3596 3428 1324 1368 3316 3698 7202 6734 758 932 2262 2290 670 322 4306 3614 2920 3264 1460 1394 1444 1570 4378 4504 4930 4762 3418 3686 314 632 9066 9072 736 1442 2570 2624 1200 684 1742 1914 Traumatic acid 1790 2148 3610 2636 2990 3052 2962 3274 1506 1842 2232 2230 0 788 1408 1624 830 604 3096 1722 1154 1136 1238 1618 1198 1188 1102 1440 796 840 1552 1556 0 852 802 930 1182 1030 0 0 0 0 946 1130 954 0 688 1012 874 1090 0 820 1382 1002 10200 10478 1050 986 2180 1890 1208 1314 2994 3248 2338 2682 2662 2166 2970 2376 3842 2818 1416 1762 3056 2986 854 998 986 1478 1284 1068 906 964 3228 2714 2180 1750 1874 2110 1796 1952 1074 1014 806 768 686 1012 0 1392 1682 1992 0 888 Trimethylamine 5636 6544 6532 7332 8172 7954 4458 3166 2996 2546 2910 2522 4400 3870 2770 2868 2268 2484 2256 2274 3328 3380 4958 4520 2164 2158 6264 5198 1586 1640 3316 3000 2078 1618 2906 3716 1786 2316 6240 7056 4122 3490 2720 2716 2344 2762 3372 4222 3536 4604 4790 3838 5288 6368 5648 6224 6482 6730 7230 6518 6004 5446 2206 2406 6640 7120 3794 3468 3036 3096 5560 6366 3744 3944 1812 1892 1680 1266 5246 3988 5006 5066 2592 2980 3760 3138 5066 5704 4620 3586 5980 6158 4160 3504 4756 5040 14942 12988 5176 4266 3714 4786 3506 3056 Urea 4338 6538 3516 4012 2574 3560 1202 1152 2104 2666 1982 2032 1224 1516 1444 1038 3160 3364 1484 1334 2228 1964 3658 4714 4974 3296 10400 8320 2030 2926 1692 1632 4200 3468 1380 1872 658 690 1272 2424 1298 1468 1158 1412 3386 4286 2814 3234 2632 2598 2216 1880 1238 1378 2006 1946 2354 2798 3426 2364 2642 4860 2944 3286 2970 3202 1002 950 3280 3174 2528 2512 3348 3902 1342 1220 1378 1462 1492 1904 5580 5786 1042 1194 2246 1456 1604 1402 1326 1328 946 968 812 784 4340 3588 750 512 998 646 1430 1414 1150 998 Uric acid 80238 71652 7034 7192 1330 1478 732 890 13358 14200 11438 12820 38284 40746 118414 68706 81386 73430 88842 88338 836 1132 151790 145352 141712 194364 164550 188482 126416 109744 66420 64434 92702 97820 86652 115956 78004 84098 176120 171804 170918 143116 135876 106596 37344 33904 86032 67910 84994 58480 94006 57356 155410 167062 103690 103024 28416 34056 21928 34510 0 1634 31860 0 56064 50724 74472 80896 0 0 0 0 59138 0 16904 17412 0 0 0 58390 56908 0 0 59308 0 22808 0 69710 81078 0 40220 39922 0 82366 51946 46268 0 0 0 0 0 107168 0 70626 Uridine 25722 27470 40792 46590 16646 17352 42340 45282 18544 20524 19146 22532 9096 10690 13042 14022 9800 8952 9692 10538 19144 22548 15566 14238 7940 7262 9702 9738 13112 11222 16528 19428 10248 10718 11010 10852 13710 14568 12116 10700 10128 9960 8324 8660 14306 18430 13850 14496 19160 17440 14204 12186 13596 12370 6232 6738 10826 9460 18284 16666 13964 14316 7142 6790 10918 11418 14130 15500 9890 9100 11742 12604 8928 8624 5148 5310 4540 4536 5904 5270 7894 9358 12030 10528 5224 4986 14930 12414 5212 4962 5132 4534 4848 5778 4878 4764 4390 4438 9480 10068 6042 5154 4916 5562 Urocanic acid 19598 20402 31962 35180 22874 22004 8572 8690 7576 7692 6940 7576 7788 8830 6470 6770 15730 12250 17268 16044 11484 12012 26592 25992 7604 11452 11610 12700 5200 4100 14490 14716 12796 12708 10744 17644 23176 23612 9696 9428 9990 7614 13002 10798 6662 7328 9052 10650 8000 9614 7920 8014 13536 12928 16136 14934 16976 18132 6192 8526 4724 4368 17698 17504 21260 19116 4652 4244 10316 10574 16342 15112 7562 6896 3646 4664 3494 3492 12798 12716 25676 22846 10614 9586 8428 7976 5868 6044 11612 8662 5632 5178 4006 5280 19132 18980 4450 4532 20672 20250 4020 4230 10146 10746 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Formula RT [min] m/z meas. M meas. AQ Boxplot median 1,3-Dimethyluracil C6H8N2O2 3.38 123.05527 140.05861 2120 2366 2-Pyrrolidinone C4H7NO 2.73 86.06027 85.05299 2120 4150 3-Methylindole C9H9N 7.66 132.08076 131.07348 2120 1718 4-Aminohippuric acid C9H10N2O3 3.18 195.07473 194.06745 2100 1286 5-Dodecenoic acid C12H22O2 18.83 199.16953 198.16225 2110 2564 5-Methylcytidine C10H15N3O5 3.95 258.10863 257.10136 2110 1592 Acetaminophen C8H9NO2 7.64 152.07073 151.06345 2120 2316 Acrylamide C3H5NO 8.27 72.04442 71.03715 2120 51250 Adenine C5H5N5 3.52 136.06176 135.05449 2110 2604 ADP C10H15N5O10P2 6.08 428.03697 427.02969 2110 1144 Aspartame C14H18N2O5 6.92 295.12926 294.12198 2210 6160 Benzaldehyde C7H6O 8.72 107.04936 106.04209 2020 7962 Benzamide C7H7NO 6.94 122.05799 121.05071 1120 10068 Benzocaine C9H11NO2 7.5 166.08643 165.07915 2120 8984 Benzoic acid C7H6O2 5.05 123.04408 122.03681 2120 4324 Cadaverine C5H14N2 19.67 103.12326 102.11599 2120 3524 Caffeine C8H10N4O2 8.42 195.08766 194.08038 2120 119022 Cinnamic acid C9H8O2 6.87 149.05992 148.05272 2110 5474 D-Alanine C3H7NO2 8.63 90.05506 89.04778 2110 14926 D-Serine C3H7NO3 9.37 106.05006 105.04279 2120 61470 Deoxyadenosine C10H13N5O3 6.42 252.10953 251.10226 2100 2336 Dihydrothymine C5H8N2O2 6.39 129.06643 128.05915 2100 1572 Elaidic acid C18H34O2 19.67 283.26333 282.25606 2010 3938 Glycyl-L-leucine C8H16N2O3 7.03 189.12375 188.11648 2120 2054 Glycylproline C7H12N2O3 3.45 173.0922 172.08492 2120 9360 Guanine C5H5N5O 3.58 152.05674 151.04946 2110 2622 Hypoxanthine C5H4N4O 6.6 137.04615 136.03887 2120 5894 Indole C8H7N 7.66 118.06515 117.05787 2120 4574 Indoleacetic acid C10H9NO2 10.99 176.07069 175.06344 2120 2996 Indoleacrylic acid C11H9NO2 7.66 188.0707 187.06339 2120 105304 Isovalerylcarnitine C12H23NO4 8.02 246.17031 245.16303 2120 4576 L(-)-Nicotine pestanal C10H14N2 3.93 163.12305 162.11577 2120 1400 L-Arginine C6H14N4O2 1.83 175.11908 174.1118 2120 6462 L-Carnitine C7H15NO3 2.82 162.1126 161.10532 2120 2372 L-Glutamine C5H10N2O3 6.39 147.07655 146.06927 2120 4216 L-Histidine C6H9N3O2 1.78 156.07687 155.0696 2120 4124 L-Lysine C6H14N2O2 1.77 147.11303 146.10576 2120 2700 L-Norleucine C6H13NO2 4.91 132.10192 131.09464 2120 9112 L-Phenylalanine C9H11NO2 6.87 166.0864 165.07912 2120 127078 L-Proline C5H9NO2 6.6 116.07085 115.06358 2120 17954 L-Tryptophan C11H12N2O2 7.66 205.09733 204.09005 2120 29004 L-Valine C5H11NO2 3.11 118.08626 117.07898 2120 10238 m-Coumaric acid C9H8O3 5.21 165.05468 164.0474 2120 23172 N,N-Dimethylformamide C3H7NO 4.89 74.06014 73.05287 2120 29176 N-Acetyl-L-alanine C5H9NO3 20.13 132.06553 131.05825 2120 2800 N-Acetylneuraminic acid C11H19NO9 3.38 310.11351 309.10624 2110 5652 N-Acetylputrescine C6H14N2O 2.78 131.11792 130.11064 2120 3966 Niacinamide C6H6N2O 6.09 123.05515 122.04788 2120 1284 Nutriacholic acid C24H38O4 21.28 391.2846 390.27733 2110 8422 o-Tyrosine C9H11NO3 6.54 182.08135 181.07407 2120 7552 Oxypurinol C5H4N4O2 4.86 153.0408 152.03352 2110 2752 Pantothenic acid C9H17NO5 7.22 220.11825 219.11097 2020 1534 Paraxanthine C7H8N4O2 7.71 181.07207 180.06479 2120 48908 PC(16:0/16:0) C40H80NO8P 22.05 734.57012 733.56285 2020 1028 Phenylacetic acid C8H8O2 12.14 137.05971 136.05243 2120 2678 Phenylpropiolic acid C9H6O2 5.28 147.0441 146.03683 2120 3612 Phosphoric acid H3O4P 3.28 98.98435 97.97707 2100 8548 Picolinic acid C6H5NO2 3.7 124.03928 123.032 2120 2854 Pipecolic acid C6H11NO2 1.77 130.08626 129.07898 2120 3966 Pyridoxamine C8H12N2O2 6.35 169.09735 168.09008 2020 11308 Pyrimidine C4H4N2 3.41 81.0449 80.03763 2000 1326 Pyroglutamic acid C5H7NO3 6.39 130.05013 129.04285 2120 13298 Riboflavin C17H20N4O6 8.57 377.1458 376.13852 2110 3438 Saccharopine C11H20N2O6 13.91 277.1411 276.13383 2110 2118 Scopolamine C17H21NO4 7.12 304.15032 303.14304 1110 1694 Serotonin C10H12N2O 7.46 177.10238 176.0951 2120 2162 Sphinganine C18H39NO2 13.03 302.3057 301.29842 2120 1772 Thymine C5H6N2O2 6.31 127.05056 126.04329 2120 2940 Traumatic acid C12H20O4 10.77 229.14131 228.13403 1110 1314 Trimethylamine C3H9N 2.37 60.08085 59.07357 2120 3838 Urea CH4N2O 6.17 61.03969 60.03241 2000 2006 Uric acid C5H4N4O3 3.98 169.03566 168.02838 2020 56064 Uridine C9H12N2O6 14.67 245.07851 244.07123 2010 10718 Urocanic acid C6H6N2O2 3.68 139.05023 138.0429 2120 10574 METABOLITES_END #END