#METABOLOMICS WORKBENCH SIMR_Core_Facility_20221222_044148 DATATRACK_ID:3665 STUDY_ID:ST002447 ANALYSIS_ID:AN003988 PROJECT_ID:PR001578 VERSION 1 CREATED_ON January 16, 2023, 11:47 pm #PROJECT PR:PROJECT_TITLE Bioactive molecule(s) of gut bacteria of Crocodile (Crocodylus palustris) as PR:PROJECT_TITLE potential pharmaceuticals PR:PROJECT_SUMMARY Crocodiles thrive in unsanitary conditions, feed on rotten meat, are exposed to PR:PROJECT_SUMMARY heavy metals and are among the very few species to endure the catastrophic PR:PROJECT_SUMMARY Cretaceous-Tertiary extinction event, and yet they can live up to 100 years. We PR:PROJECT_SUMMARY hypothesized that crocodiles have developed mechanisms to achieve such longevity PR:PROJECT_SUMMARY while surviving under stressful conditions. We speculate that their microbial PR:PROJECT_SUMMARY gut flora may produce substances contributing to their “hardiness” and PR:PROJECT_SUMMARY “longevity”. Previously we characterized selected microbial gut bacteria PR:PROJECT_SUMMARY colonizing the gastrointestinal tract of Crocodylus porosus (CP) using 16S rDNA PR:PROJECT_SUMMARY sequencing. Next, bacterial conditioned media containing gut microbial PR:PROJECT_SUMMARY metabolites were prepared. Bioassay-guided testing of selected bacterial PR:PROJECT_SUMMARY conditioned media using LC-TIMS-QTOF MS, revealed the identity of gut microbial PR:PROJECT_SUMMARY metabolites. Among two bacterial conditioned media, i.e., CP27 and 36, the PR:PROJECT_SUMMARY analyses resulted in 141 highly confidently (MS/MS) identified metabolites in PR:PROJECT_SUMMARY both samples. The pairwise comparison of the two samples indicated that 109 PR:PROJECT_SUMMARY metabolites change significantly between them (p <0.05). Among abundant PR:PROJECT_SUMMARY metabolites more prevalent in CP36 there were 2-Methyl-4-nitroimidazole, PR:PROJECT_SUMMARY N-Acetyl-L-tyrosine, Acetaminophen, Trans-Ferulic acid, N, N-Dimethylformamide, PR:PROJECT_SUMMARY Pyrocatechol, Cyclohexanone, 3, 4-Dihydrozphenylglycol, Diphenhydramine, PR:PROJECT_SUMMARY Melatonin, Gamma –terpinene. Whereas in CP27 samples the most abundant PR:PROJECT_SUMMARY metabolites were Carbamazepin, deoxyninosine, Cysteamine, Benzylnicotinate, PR:PROJECT_SUMMARY 3-phenoxypropionic acid, Indole-3-carbinol, Benzaldehyde, Benzocaine, PR:PROJECT_SUMMARY 2-Aminobenzoic acid, 3-Methylindole. Functional enrichment analysis of all PR:PROJECT_SUMMARY identified metabolites with metabolite sets based on drug pathways showed that PR:PROJECT_SUMMARY they were enriched for drug action of top ten pathways associating with PR:PROJECT_SUMMARY enalapril metabolism pathway, diphenhydramine H1-Antihistamine action, enalarpil PR:PROJECT_SUMMARY action pathway, benzocaine action pathway, mepivacaine action pathway, PR:PROJECT_SUMMARY oxybuprocaine action pathways, nifedipine action pathway, propranolol action PR:PROJECT_SUMMARY pathway, acetaminophen metabolism pathway, carbamazepine metabolism pathway. PR:PROJECT_SUMMARY These findings suggest that analyses of crocodile gut bacteria may reveal PR:PROJECT_SUMMARY potential drug leads, intensive future research is needed to realize these PR:PROJECT_SUMMARY expectations. 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 Bioactive molecule(s) of gut bacteria of Crocodile (Crocodylus palustris) as ST:STUDY_TITLE potential pharmaceuticals ST:STUDY_SUMMARY Crocodiles thrive in unsanitary conditions, feed on rotten meat, are exposed to ST:STUDY_SUMMARY heavy metals and are among the very few species to endure the catastrophic ST:STUDY_SUMMARY Cretaceous-Tertiary extinction event, and yet they can live up to 100 years. We ST:STUDY_SUMMARY hypothesized that crocodiles have developed mechanisms to achieve such longevity ST:STUDY_SUMMARY while surviving under stressful conditions. We speculate that their microbial ST:STUDY_SUMMARY gut flora may produce substances contributing to their “hardiness” and ST:STUDY_SUMMARY “longevity”. Previously we characterized selected microbial gut bacteria ST:STUDY_SUMMARY colonizing the gastrointestinal tract of Crocodylus porosus (CP) using 16S rDNA ST:STUDY_SUMMARY sequencing. Next, bacterial conditioned media containing gut microbial ST:STUDY_SUMMARY metabolites were prepared. Bioassay-guided testing of selected bacterial ST:STUDY_SUMMARY conditioned media using LC-TIMS-QTOF MS, revealed the identity of gut microbial ST:STUDY_SUMMARY metabolites. Among two bacterial conditioned media, i.e., CP27 and 36, the ST:STUDY_SUMMARY analyses resulted in 141 highly confidently (MS/MS) identified metabolites in ST:STUDY_SUMMARY both samples. The pairwise comparison of the two samples indicated that 109 ST:STUDY_SUMMARY metabolites change significantly between them (p <0.05). Among abundant ST:STUDY_SUMMARY metabolites more prevalent in CP36 there were 2-Methyl-4-nitroimidazole, ST:STUDY_SUMMARY N-Acetyl-L-tyrosine, Acetaminophen, Trans-Ferulic acid, N, N-Dimethylformamide, ST:STUDY_SUMMARY Pyrocatechol, Cyclohexanone, 3, 4-Dihydrozphenylglycol, Diphenhydramine, ST:STUDY_SUMMARY Melatonin, Gamma –terpinene. Whereas in CP27 samples the most abundant ST:STUDY_SUMMARY metabolites were Carbamazepin, deoxyninosine, Cysteamine, Benzylnicotinate, ST:STUDY_SUMMARY 3-phenoxypropionic acid, Indole-3-carbinol, Benzaldehyde, Benzocaine, ST:STUDY_SUMMARY 2-Aminobenzoic acid, 3-Methylindole. Functional enrichment analysis of all ST:STUDY_SUMMARY identified metabolites with metabolite sets based on drug pathways showed that ST:STUDY_SUMMARY they were enriched for drug action of top ten pathways associating with ST:STUDY_SUMMARY enalapril metabolism pathway, diphenhydramine H1-Antihistamine action, enalarpil ST:STUDY_SUMMARY action pathway, benzocaine action pathway, mepivacaine action pathway, ST:STUDY_SUMMARY oxybuprocaine action pathways, nifedipine action pathway, propranolol action ST:STUDY_SUMMARY pathway, acetaminophen metabolism pathway, carbamazepine metabolism pathway. ST:STUDY_SUMMARY These findings suggest that analyses of crocodile gut bacteria may reveal ST:STUDY_SUMMARY potential drug leads, intensive future research is needed to realize these ST:STUDY_SUMMARY expectations. 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 Bacteria SU:SUBJECT_SPECIES Pseudomonas aeruginosa #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 - Ad CP36_1_29_1_984 Group:CP36 RAW_FILE_NAME=Ad CP36_1_29_1_984.d SUBJECT_SAMPLE_FACTORS - Ad CP36_2_29_1_985 Group:CP36 RAW_FILE_NAME=Ad CP36_2_29_1_985.d SUBJECT_SAMPLE_FACTORS - Ad CP36_3_29_1_986 Group:CP36 RAW_FILE_NAME=Ad CP36_3_29_1_986.d SUBJECT_SAMPLE_FACTORS - PA CP27_1_25_1_972 Group:CP27 RAW_FILE_NAME=PA CP27_1_25_1_972.d SUBJECT_SAMPLE_FACTORS - PA CP27_2_25_1_973 Group:CP27 RAW_FILE_NAME=PA CP27_2_25_1_973.d SUBJECT_SAMPLE_FACTORS - PA CP27_3_25_1_974 Group:CP27 RAW_FILE_NAME=PA CP27_3_25_1_974.d #COLLECTION CO:COLLECTION_SUMMARY The Department of Wildlife and National Parks (PERHILITAN), Malaysia, allowed CO:COLLECTION_SUMMARY use of crocodile material. Additionally, the use of animals was approved by CO:COLLECTION_SUMMARY Sunway Research Ethics Committee, Sunway University, Malaysia (SUNREC 2019/023). CO:COLLECTION_SUMMARY A convention on international trade in endangered species (CITES) of wild fauna CO:COLLECTION_SUMMARY and flora registered crocodile farm, provided the saltwater crocodile, CO:COLLECTION_SUMMARY Crocodylus porosus. Management of crocodile including anesthesia and dissection CO:COLLECTION_SUMMARY of the internal organs were carried out by qualified personnel at the farm who CO:COLLECTION_SUMMARY routinely perform these procedures. Additionally, we also confirmed that all the CO:COLLECTION_SUMMARY experiments were carried out in agreement with appropriate protocols and CO:COLLECTION_SUMMARY guidelines as formerly defined (Akbar et al., 2019a). The whole gut was removed CO:COLLECTION_SUMMARY aseptically and culturable bacteria were isolated using sterile cotton swabs CO:COLLECTION_SUMMARY (Akbar et al., 2019b). Next, the culture were streaked on blood agar plates. The CO:COLLECTION_SUMMARY plates were incubated for overnight at 37°C with 5% CO2 and 95% humidity. CO:COLLECTION_SUMMARY Several bacterial species were observed and further differentiated based on CO:COLLECTION_SUMMARY their colony shape, appearance, colour and texture blood agar plates. Unlike CO:COLLECTION_SUMMARY bacterial colonies were sub-cultured on nutrient agar plates and incubated for CO:COLLECTION_SUMMARY overnight at 37°C. Finally, bacterial identification was done using CO:COLLECTION_SUMMARY microbiological as well as 16S rRNA gene amplification and sequencing (Akbar et CO:COLLECTION_SUMMARY al., 2019a). CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A volume of 1 mL of the extraction solvent (methanol +0.1% formic acid) was SP:SAMPLEPREP_SUMMARY added to the cell extract. The cell extract was then vortexed for 2 min to SP:SAMPLEPREP_SUMMARY ensure the quantitative extraction of the metabolites and stored on ice for 1 h, SP:SAMPLEPREP_SUMMARY during which the samples were vortexed every 15 min. After this, the insoluble SP:SAMPLEPREP_SUMMARY cell matrices were collected and transferred to centrifuge tubes, intermittent SP:SAMPLEPREP_SUMMARY ultrasonication using the COPLEY sonicator (QSONICA SONICATOR, USA) under 30% SP:SAMPLEPREP_SUMMARY amplifier and for 30 seconds with an ice bath employed throughout the process. SP:SAMPLEPREP_SUMMARY Following that, cells debris were then centrifuged (15000 rpm, 10 minutes, - 4 SP:SAMPLEPREP_SUMMARY °C) and the sample supernatants were collected and transferred to LC vials for SP:SAMPLEPREP_SUMMARY drying in the EZ-2 Plus (GeneVac-Ipswich, UK) at 37 ± 1 °C. Dried samples were SP:SAMPLEPREP_SUMMARY resuspended with 200 µL (water + 0.1% formic acid), and vortexed for 2 min. SP:SAMPLEPREP_SUMMARY Finally, the samples were filtered using hydrophilic Nylon Syringe Filter of SP:SAMPLEPREP_SUMMARY 0.45µm pore size and analyzed by Q-TOF MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 µm, 90 Å) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 1%B to 99%B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Samples were chromatographically separated by inline reversed-phase MS:MS_COMMENTS chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker, MS:MS_COMMENTS Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B MS:MS_COMMENTS 0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8 µm MS:MS_COMMENTS beads) was maintained at 35℃ (metabolomics analyses) For metabolomics, 10 µL MS:MS_COMMENTS was injected twice for each sample and eluted using a 30-minute gradient as MS:MS_COMMENTS follows: 1% ACN was held for 2 minutes, ramping to 99% ACN over 15 minutes, held MS:MS_COMMENTS at 99% ACN for 3 minutes before re-equilibrating to 1% ACN for 10 minutes. Flow MS:MS_COMMENTS rates were 250 µL/min for elution and 350 µL/min for re-equilibration. The MS MS:MS_COMMENTS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with Apollo MS:MS_COMMENTS II electrospray ionization (ESI) source. The drying gas was set to flow at 10 MS:MS_COMMENTS L/min and the drying temperature to 220℃ and the nebulizer pressure to 2.2 MS:MS_COMMENTS bar. The capillary voltage was 4500 V and the end plate offset 500V. For MS:MS_COMMENTS proteomics, the scan range was 150 – 2200 m/z, and for metabolomics 20-1300 MS:MS_COMMENTS m/z. For metabolomics the collision energy was set to 20 eV, the cycle time to MS:MS_COMMENTS 0.5 seconds with a relative minimum intensity threshold of 400 counts per MS:MS_COMMENTS thousand and target intensity of 20,000. Sodium formate was injected as an MS:MS_COMMENTS external calibrant in the first 0.3 minutes of each LC-MS/MS run. MetaboScape® MS:MS_COMMENTS 4.0 software was used for metabolite processing and statistical analysis (Bruker MS:MS_COMMENTS Daltonics). The following parameters for molecular feature identification and MS:MS_COMMENTS ‘bucketing’ were set in the T-ReX 2D/3D workflow: For peak detection, a MS:MS_COMMENTS minimum intensity threshold of 1,000 counts is required, as well as a minimum MS:MS_COMMENTS peak duration of 7 spectra, with feature quantification determine using peak MS:MS_COMMENTS area. The file masses were recalibrated based on the external calibrant injected MS:MS_COMMENTS between 0-0.3 min. Only features found in at least three of the twelve samples MS:MS_COMMENTS (per treatment), with retention time between 0.3 and 25 minutes and m/z between MS:MS_COMMENTS 50 and 1,000 were considered and the MS/MS import method was set to be averaged. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Ad CP36_1_29_1_984 Ad CP36_2_29_1_985 Ad CP36_3_29_1_986 PA CP27_1_25_1_972 PA CP27_2_25_1_973 PA CP27_3_25_1_974 Factors Group:CP36 Group:CP36 Group:CP36 Group:CP27 Group:CP27 Group:CP27 1,11-Undecanedicarboxylic acid 792 582 940 3726 4246 3784 1,3,5-Trimethoxybenzene 82852 84210 83202 312272 290792 307206 1,3,7-Trimethyluric acid 560 1076 1216 256 524 616 1,3-Dimethyluracil 0 0 0 0 0 0 1,3-Dimethyluric acid 0 0 0 85000 79978 86572 1-Butanol 17642 16898 16232 18238 16210 19140 1-Methyladenosine 0 298 0 1186 1330 1370 1-Methylhistidine 880 780 730 1142 1514 1514 1-Methylnicotinamide 0 0 0 0 0 0 11-Dehydrocorticosterone 0 410 290 0 0 0 11a-Hydroxyprogesterone 4256 4568 4486 1734 1370 1872 12-Hydroxydodecanoic acid 6414 9236 10436 0 650 0 17-Epiestriol 220 306 0 788 758 522 17-Hydroxyprogesterone 1056 984 1058 1008 1456 1340 17a-Ethynylestradiol 644 914 638 2172 1742 2058 2,3-Diaminopropionic acid 7166 5340 5944 364808 138126 154404 2,5-Furandicarboxylic acid 824 720 660 750 816 654 2-Aminobenzoic acid 248 256 170 4968 5132 5700 2-Furoic acid 1234 1564 1346 890 720 742 2-Hydroxy-3-methylbutyric acid 4384 4706 4262 4472 5200 5544 2-Hydroxyadenine 0 748 0 3026 2926 2926 2-Hydroxybutyric acid 3660 5484 2940 3410 4798 3734 2-Hydroxycaproic acid 2436 2372 3036 0 446 272 2-Hydroxyphenethylamine 0 0 0 194386 179562 176062 2-Isopropylmalic acid 2198 2162 0 4334 5520 4220 2-Methyl-4-nitroimidazole 95040 76222 96198 188 390 302 2-Octenoic acid 15790 16908 16014 0 0 0 2-Phenylaminoadenosine 0 0 0 200 0 0 2-Phenylglycine 0 0 0 218 1150 940 2-Pyrrolidinone 278 120 254 1134 882 838 3,4,5-Trimethoxycinnamic acid 3868 4184 3968 502 498 560 3,4-Dihydroxyphenylglycol 6204 5558 6858 0 394 262 3,5-Dimethoxyphenol 130 0 100 2018 2304 1942 3-Hydroxymethylglutaric acid 1648 1348 1426 0 0 0 3-Indolepropionic acid 0 0 0 19196 19940 16846 3-Methoxyphenylacetic acid 4666 4564 3758 5042 7410 6144 3-Methyl-2-oxovaleric acid 2174 2682 2752 422 536 422 3-Methyladipic acid 956 814 1146 0 0 0 3-Methylindole 3482 0 2634 71054 71686 71182 3-Nitrotyrosine 0 226 180 1822 1806 2028 3-Phenoxypropionic acid 506 512 0 31934 46888 40154 4,5-Dihydroorotic acid 2164 2456 2340 13204 12820 15682 4-Aminohippuric acid 1348 0 1282 232 0 296 4-Aminophenol 10804 12572 12208 2606 2428 2050 4-Chlorotestosterone-17-acetate 1270 1924 2626 12506 10316 10254 4-Hydroxycyclohexylcarboxylic acid 0 140 0 0 0 0 5'-Methylthioadenosine 4442 5730 4990 752 684 0 5-Dodecenoic acid 6274 6190 6140 7022 6784 6694 5-Hydroxy-L-tryptophan 4896 5012 4504 0 0 0 5-Hydroxyindoleacetic acid 1774 2314 2236 1392 9030 10958 5-Hydroxytryptophol 15454 14102 12980 215332 236330 213860 5-Methoxytryptamine 2280 2840 2286 6860 6076 5830 5-Methoxytryptophan 2502 2632 1808 12852 11840 12172 5-Methoxytryptophol 718 482 614 4550 4810 6888 5-Phenylvaleric acid 1016 1536 854 1734 2232 2190 6-Dimethylaminopurine 62592 61698 67982 53926 65546 57934 6-Methyladenine 1508 1306 1648 1134 0 0 6-Phosphogluconic acid 724 884 770 186 290 0 7-Hydroxymemantine 150 0 0 80 0 0 7-Methylguanosine 730 698 654 0 0 26468 Acetaminophen 38168 36582 39356 816 1540 550 Acetic acid 128464 134432 135966 133552 134748 128504 Acetylcysteine 0 480 512 504 446 208 Acrylamide 540 532 554 0 712 542 Adenine 8518 7226 7210 3314 2860 3310 Allantoic acid 4726 3610 4962 12404 13710 10846 Alloxan 2972 2718 3278 2360 3012 2750 Allyl isothiocyanate 8078 6886 8446 0 0 0 Alpha-Aspartyl-lysine 316 0 100 4732 4794 4370 Alpha-ketoisovaleric acid 334 338 502 7886 7236 6724 Alpha-N-phenylacetyl-L-glutamine 71632 60778 65984 76446 80174 83948 Alpha-Terpineol 154 126 236 3004 2322 2328 Ambroxol 1808 0 1628 0 184 158 Aminoadipic acid 1162 640 856 0 0 416 Amitriptyline 214 114 0 0 0 0 Aniline 3122 2696 3002 0 0 0 Aspartame 0 0 0 1132 954 842 Asymmetric dimethylarginine 0 252 0 0 0 120 Atropine 2234 3590 2398 0 0 0 Benzaldehyde 172 96 170 7382 6362 5676 Benzalkonium chloride 994 1094 1222 884 826 1256 Benzamide 2804 3012 3092 856 1070 798 Benzatropine 0 0 0 0 0 0 Benzene 1034 1020 0 1360 1686 1610 Benzenebutanoic acid 0 272 80 1950 2152 1942 Benzocaine 1272 1128 1544 55188 51118 49148 Benzoic acid 420 692 588 534 798 0 Benzylnicotinate 182 0 140 22380 26274 23718 Benzylpenicillin 704 876 552 2608 3270 2670 Betaine 9958 6620 6394 874 852 1050 Betamethasone dipropionate 1694 2056 1634 0 266 0 Bezafibrate 262 278 0 2394 1710 700 Bufexamac 404 562 374 596 408 724 Buflomedil 0 0 172 0 0 216 Butanone 3156 2750 2582 3358 3344 4000 Butyl hydroxyanisole 742 782 526 1150 1148 1030 Butylscopolamine 23268 27962 27538 31678 30176 31052 Caffeine 5076 4574 5202 4018 4190 4302 Capsaicin 2110 1894 2180 376 524 350 Captopril 1618 1074 1088 1366 1874 1548 Carbamazepin 348 354 486 236860 240608 237490 Carbidopa 0 0 0 0 0 0 Chinine 606 258 284 1554 1360 1498 Chlorpheniramine 672 758 820 714 458 714 Cimetidin 0 0 0 0 0 0 Cinchocaine 130 0 0 0 0 166 Cinnamaldehyde 656 594 970 2646 2908 2382 Cinnamic acid 4694 4264 4694 704 520 560 Cinnarizine 1048 1472 1320 0 0 0 Cis,cis-Muconic acid 1896 1962 1842 302 348 178 Cis-Aconitic acid 2390 2454 2134 1530 1746 0 Citramalic acid 1428 1592 1566 0 1476 1116 Citric acid 780 1064 662 0 0 0 Citrulline 0 0 198 694 710 712 Clenbuterol 412 0 304 152 0 0 Clomipramine 0 0 0 2158 2634 2500 Cloprostenol 384 0 0 0 0 0 Colchicine 1492 1452 1442 1438 1444 1478 Creatinine 184 0 0 0 0 0 Cyclohexanone 37332 36254 41998 2254 1868 1712 Cysteamine 116 110 190 26830 21444 21426 Cytidine 0 0 0 27868 28940 30648 Cytidine monophosphate 1202 1338 1134 0 0 0 D-Arabitol 0 576 426 0 0 0 D-Glucurono-6,3-lactone 1080 1024 1228 562 606 526 D-Serine 344 128 0 786 754 1184 Daidzein 1664 1516 2040 0 0 0 Dehydroascorbic acid 822 866 1108 980 982 740 Deoxyadenosine 7874 9932 7660 34032 34982 35280 Deoxycholic acid glycine conjugate 1796 0 2218 822 1074 1154 Deoxycytidine 1032 1002 1064 730 860 928 Deoxyguanosine 1718 2058 1990 234 246 156 Deoxyinosine 260 248 0 58970 53714 54152 Deoxyuridine 13044 12712 12396 0 152 0 Dequalinium chloride 5330 4538 3888 4886 1662 2672 Dextromethorphan 6120 5910 6290 0 0 0 Diacetyl 720 590 866 1162 840 1372 Diltiazem 0 0 0 28360 33674 28354 Diphenhydramine 54828 64394 66230 3946 3644 3498 DL-2-aminooctanoic acid 0 420 172 368 358 278 DL-a-glycerophosphate 5830 5778 4984 3414 5444 6004 DL-Homocystine 3252 3354 3224 0 0 0 Dosulepin 2114 2232 1746 1056 810 774 Dropropizine 0 0 0 0 0 0 Elaidic acid 94040 96640 97018 64322 73090 73476 Enalapril 1480 2444 1972 19178 20342 22338 Erythrose 3590 3256 2798 1684 1704 2388 Estradiol 2752 3078 1872 3340 2924 2784 Estrone 0 0 0 94830 109364 84068 Ethambutol 3470 3324 3062 3752 2412 3652 Fluoxetine 0 0 262 2434 2900 0 Galactonic acid 2892 2384 2454 252 1524 1880 Gamma-terpinene 8076 8618 9846 562 576 720 Garamycin 330 1006 552 0 2194 1506 Gluconolactone 11966 15872 14208 21882 26202 25460 Glucosamine 390 0 182 0 0 0 Glutathione 0 0 0 96 0 0 Glycerol 234 1006 194 0 0 0 Glycerophosphocholine 2358 2134 3140 0 0 0 Glycine 0 384 120 0 0 0 Glycyl-L-leucine 0 0 0 0 0 0 Glycylproline 1894 1628 1452 5576 4626 4950 Guaifenesin 1954 1696 1500 7904 7262 7564 Guanidoacetic acid 0 0 0 4886 3476 4298 Guanine 10938 13136 12726 12186 11484 11348 Hematoporphyrin IX 0 0 0 0 0 0 Heptadecanoic acid 1046 0 1314 1078 1220 1358 Hippuric acid 1416 1902 1326 194 244 0 Homatropine 36842 46662 46810 8602 6478 7096 Homocysteine 1706 1634 1866 484 500 810 Homoveratric acid 89000 86574 91312 0 0 0 Hydroxykynurenine 0 0 0 0 0 0 Hyodeoxycholic acid 33978 53672 55456 5366 7224 5948 Hypoxanthine 1882 1814 2284 0 0 0 Indole 7840 6530 8478 7602 9044 9640 Indole-3-carbinol 9284 8250 12610 693740 681338 638750 Indole-3-carboxylic acid 3050 2484 3482 1358 1546 1788 Indoleacrylic acid 12296 11274 13352 2768 3186 0 Inosine 5940 4602 7430 0 0 780 Iso-Valeraldehyde 562 410 256 466 496 524 Isobutyric acid 41920 41052 42432 47714 55830 58712 Isocitric acid 4774 4604 4900 2866 3260 3840 Isoferulic acid 6360 6636 7112 3066 2986 2640 Isoguanine 2886 2524 2426 2624 2858 2238 Isopropyl alcohol 792 938 0 1012 986 916 Isovalerylcarnitine 1956 1838 2238 7398 7012 8502 Isoxanthopterin 0 0 0 10812 16560 14482 Ketamine 200 724 192 3568 3264 3372 Kynurenic acid 3568 2312 3244 266 226 0 L(-)-Nicotine pestanal 0 0 1900 0 792 0 L-Acetylcarnitine 27018 27510 26594 11162 11406 13038 L-Arginine 0 342 270 0 0 278 L-Aspartyl-L-phenylalanine 5290 4646 4060 5242 5584 6046 L-Carnitine 316 594 0 0 0 0 L-Dopa 546 460 490 0 0 0 L-Glutamic acid 3328 3498 3476 1280 1696 1794 L-Glutamine 1018 1364 810 2750 3752 3158 L-Histidine 232 164 128 0 0 0 L-Homocystine 14756 13832 15118 0 0 0 L-Kynurenine 142 286 0 238 0 0 L-Lysine 312 126 204 0 0 0 L-Malic acid 856 0 892 0 1494 1124 L-Methionine 0 0 0 0 0 0 L-Norleucine 572 356 792 0 0 0 L-Phenylalanine 60546 52646 53408 4338 0 4782 L-Proline 1580 1536 1188 190 96 204 L-Tryptophan 8218 7806 7410 1354 1560 1412 L-Valine 184 944 0 232 0 490 Lansoprazole 0 336 0 0 0 0 Levofloxacin 1408 0 0 0 308 0 Linoleic acid 5332 5794 5382 6342 5426 5022 Lipoamide 1118 1562 1208 6722 6352 5902 Lovastatin 842 1006 586 1052 966 758 m-Aminobenzoic acid 0 132 128 886 476 404 m-Coumaric acid 1870 1740 1560 0 0 0 Medroxyprogesterone 1324 1300 1354 1298 1308 1598 Melatonin 47664 49664 48512 2898 3240 2968 Memantine 710 1072 810 2302 1866 1686 Mepivacain 4342 4472 4466 13914 13354 12056 Mesterolone 1504 0 0 0 0 0 Mestranole 0 0 0 0 0 0 Methionine sulfoxide 1200 1342 1226 0 0 0 Methyl propenyl ketone 236 280 404 476 260 404 Methylcysteine 2722 2606 3402 1106 682 1228 Methylhippuric acid 10618 10492 11410 10422 10368 11138 Methylprednisolone succinate 1288 1850 1194 0 0 0 Methyltestosterone 580 0 686 2594 3208 3250 Metoclopramide 0 0 0 1510 1400 1198 Mevalonic acid 1684 1974 1768 8798 6706 7694 Mifepristone 1266 1374 1190 0 752 622 N,N-Dimethylaniline 1504 1070 1200 27932 27318 25296 N,N-Dimethylformamide 108172 115058 126820 4708 4970 5996 N-Acetyl-L-phenylalanine 978 1170 1330 1620 1198 1744 N-Acetyl-L-tyrosine 37272 39868 40116 0 626 572 N-Acetylglutamic acid 520 910 616 3166 0 2776 N-Acetyllactosamine 0 0 0 0 0 0 N-Acetylputrescine 192 270 124 1326 1170 1390 N-Acetylserotonin 1350 1322 1882 5082 4698 5294 N-Formyl-L-methionine 14146 12504 12264 1344 1562 1750 N-Methylnicotinamide 206 0 0 0 0 0 NADH 1532 1860 1506 1522 0 1546 Nalidixid acid 1930 1694 1836 5654 5618 5570 Naphazoline 0 0 0 0 0 0 Naproxen 962 802 802 1482 1170 1228 Naringenin 9092 10892 10368 1090 1190 1260 Neopterin 0 0 230 94740 109408 104850 Neostigmin 0 0 0 3244 2820 4134 Niacinamide 9656 9712 9350 0 0 0 Nicotinic acid diethylamide 362 146 156 0 0 0 Nifedipine 2504 2654 1714 8134 7190 7642 Norepinephrine 320 0 0 4148 4614 4614 Norfenefrine 0 0 0 382838 395712 385184 Normetanephrine 0 0 0 2400 2448 3336 Nortriptyline 0 0 0 0 0 0 Nutriacholic acid 37972 38214 44720 27546 28006 25300 o-Tyrosine 2780 1498 1658 0 0 0 Octadecanedioic acid 6766 6312 7402 5726 6668 6250 Omeprazole 0 0 0 44020 49360 49016 Orotic acid 0 7114 0 0 45918 0 Oxalacetic acid 536 422 572 302 548 412 Oxoglutaric acid 0 248 0 4850 3924 4042 Oxybuprocaine 4108 4260 5340 10998 10572 13114 p-Hydroxyphenylacetic acid 4156 3884 3318 550 644 414 Pantothenic acid 1884 1740 1956 1056 996 1130 Pararosaniline 7614 8192 7200 0 0 0 Paraxanthine 0 366 304 376 0 0 Paromomycin 2038 2182 1482 800 1246 970 PC(16:0/16:0) 0 0 0 4950 2222 0 PC(18:1(9Z)/18:1(9Z)) 0 0 108 2048 0 1946 Pentadecanoic acid 778 764 772 624 890 680 Pentobarbital 3294 2830 2426 3766 4184 3282 Perillic acid 31160 32406 27964 45342 44334 51650 Perillyl alcohol 28612 39084 34054 4972 4602 4448 Phenacetin 174 0 0 10128 9986 9644 Phenol 358 376 316 0 236 224 Phenoxyethanol 0 140 0 56938 51350 50988 Phenylacetaldehyde 1762 2238 2454 2508 5276 3952 Phenylacetic acid 1862 1680 1710 13262 12446 18536 Phenylacetylglycine 331148 334368 333886 29884 33324 32560 Phenylbutazone 0 0 0 43548 38948 39868 Phenytoin 190 644 492 1976 1644 1790 Phosphonoacetate 1190 1656 1544 3264 2040 2492 Phosphoric acid 199618 198492 204042 265992 327548 393388 Phosphorylcholine 612 630 524 0 0 0 Picolinic acid 4474 4398 3718 0 482 0 Pilocarpine 1394 1388 1528 0 0 0 Pipecolic acid 43864 42310 40832 141120 150102 144144 Praziquantel 328 486 426 932 1220 1020 Prazosin 404 448 628 1324 760 0 Prilocaine 0 0 0 28850 35972 31716 Propanal 0 0 1510 24988 1604 1736 Propionic acid 584 710 668 748 934 1016 Propranolol 59548 58292 64246 8260 8768 8340 Protocatechuic acid 0 14358 11572 27346 32150 30320 Pyrantel 1678 1382 970 1396 1068 1188 Pyridine 16250 21252 19392 16936 18308 18514 Pyridoxal 4026 3842 4690 788 294 164 Pyridoxal 5'-phosphate 3804 3562 3098 6602 7334 7484 Pyridoxamine 5662 4826 6468 10952 11414 9586 Pyrimidine 1334 1454 0 0 0 0 Pyrocatechol 3310 4470 3790 192 212 166 Pyroglutamic acid 2886 3046 3040 0 110 0 Pyruvaldehyde 4264 4420 3826 890 798 814 Quinaldic acid 180 0 0 6660 5304 6006 Quinic acid 1182 912 810 830 1926 1436 Rhamnose 646 1322 922 1740 1160 1118 Ribavirin 2532 1946 1790 11470 13644 12202 Riboflavin 5550 5274 5786 10584 10326 10382 Ribothymidine 0 0 0 0 0 0 Salbutamol 0 0 248 228 0 0 Salicin 3378 3640 3824 6912 6464 6830 Scopolamine 0 0 0 2392 2846 2232 Sebacic acid 0 0 0 0 0 0 Sedoheptulose 1650 1538 1706 0 0 0 Selegiline 754 672 720 1200 1480 1614 Sepiapterin 0 0 0 8124 9444 10596 Serotonin 110 0 0 1184 1520 1704 Sisomicin 1642 1110 1408 2506 2306 3380 Sorbic acid 2448 2168 2626 680 490 758 Sorbitol 5468 5762 5688 444 718 614 Spectinomycin 1190 1080 1418 0 0 0 Sphinganine 3762 4458 5514 4514 5574 6058 Sphingosine 7288 6646 8670 6420 6832 7188 Succinic acid 0 0 0 0 212 0 Succinylacetone 21600 19192 15834 19150 18890 17546 Sulfamethoxazole 0 260 0 1196 1048 1346 Sulfamethoxypyridazine 56916 54496 47248 0 0 154 Sulfaphenazole 2436 1968 1434 1296 1292 1496 Sulfite 16274 16708 16496 66994 73762 83928 Tamoxifen 730 764 794 2636 2708 2872 Tartaric acid 0 0 0 910 516 590 Taurocholic acid 0 0 0 0 0 0 Terbutaline 0 0 0 92 528 0 Terephthalic acid 254 234 164 336 260 0 Tetracaine 0 0 0 0 0 0 Tetrahydrozoline 0 0 0 10634 12396 11094 Thiamine 0 0 0 23516 22442 23044 Thymidine 14484 13754 13898 31618 31306 36240 Thymine 11128 10090 11454 1772 924 1152 Timolol 1414 1568 1066 2088 2356 1770 Trans-Ferulic acid 46556 49788 53078 1430 1582 1388 Traumatic acid 15754 14072 390 1590 1596 1868 Trehalose 538 530 0 0 0 902 Triethylamine 936 924 986 112 216 230 Trimethoprim 2264 2522 3474 10572 10838 11812 Trimethylamine 1246 1288 1346 10636 12188 10962 Trimethylamine N-oxide 8710 10122 11260 0 0 0 Triprolidine 652 0 436 354 462 1212 Tryptamine 2352 3374 2546 1180 0 1372 Tryptophanol 64968 71772 72306 708236 667276 603140 Tulobuterol 854 1138 882 0 0 0 Umbelliferone 1688 1766 2182 352 0 220 Undecanedioic acid 0 0 0 0 0 0 Ureidopropionic acid 7264 9188 9536 4224 4808 0 Uric acid 994 860 992 0 0 0 Uridine 17148 15118 16432 44316 40202 45858 Uridine diphosphate-N-acetylglucosamine 1772 1972 0 1830 2118 1884 Urocanic acid 10162 8780 8384 1036 1208 1464 Valeric acid 600 338 546 486 636 268 Valproic acid 0 0 0 242 0 0 Xanthosine 3852 3564 3766 0 0 0 Xanthurenic acid 59898 57680 58532 0 0 0 Xylazine 2390 2862 2010 978 0 420 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Ions MS/MS Molecular Formula AQ Annotation Source 1,11-Undecanedicarboxylic acid 13.94 245.17483 244.16756 [M+H]+ TRUE C13H24O4 2110 MetaboPharmHam 1,3,5-Trimethoxybenzene 10.53 169.08612 168.07881 [M+H]+, [M+Na]+ TRUE C9H12O3 2220 MetaboPharmHam 1,3,7-Trimethyluric acid 11.55 211.08702 210.07974 [M+H]+ TRUE C8H10N4O3 1120 MetaboPharmHam 1,3-Dimethyluracil 1.5 141.06619 140.05891 [M+H]+ TRUE C6H8N2O2 2100 MetaboPharmHam 1,3-Dimethyluric acid 8.84 179.05755 196.06019 [M-H2O+H]+, [M+Na]+, [M+H]+ TRUE C7H8N4O3 2120 MetaboPharmHam 1-Butanol 16.44 57.07013 74.07449 [M-H2O+H]+, [M+Na]+ TRUE C4H10O 2020 MetaboPharmHam 1-Methyladenosine 6.84 282.12605 281.11877 [M+H]+ TRUE C11H15N5O4 1100 MetaboPharmHam 1-Methylhistidine 14.33 170.09675 169.08947 [M+H]+ TRUE C7H11N3O2 1100 MetaboPharmHam 1-Methylnicotinamide 8.94 138.07894 137.07167 [M+H]+ TRUE C7H9N2O 2200 MetaboPharmHam 11-Dehydrocorticosterone 13.28 345.20411 344.19683 [M+H]+ TRUE C21H28O4 2000 MetaboPharmHam 11a-Hydroxyprogesterone 9.61 331.21848 330.2109 [M+H]+, [M+H+H]2+ TRUE C21H30O3 1100 MetaboPharmHam 12-Hydroxydodecanoic acid 16.76 199.16981 216.17306 [M-H2O+H]+, [M+H]+ TRUE C12H24O3 2110 MetaboPharmHam 17-Epiestriol 14.11 289.17948 288.1722 [M+H]+ TRUE C18H24O3 2100 MetaboPharmHam 17-Hydroxyprogesterone 13.34 331.22541 330.21814 [M+H]+ TRUE C21H30O3 2100 MetaboPharmHam 17a-Ethynylestradiol 7.08 297.18835 296.18107 [M+H]+ TRUE C20H24O2 2110 MetaboPharmHam 2,3-Diaminopropionic acid 5.76 105.07005 104.06277 [M+H]+ TRUE C3H8N2O2 1110 MetaboPharmHam 2,5-Furandicarboxylic acid 4.95 157.01755 156.01027 [M+H]+ TRUE C6H4O5 1200 MetaboPharmHam 2-Aminobenzoic acid 9.69 138.05632 137.04905 [M+H]+ TRUE C7H7NO2 2200 MetaboPharmHam 2-Furoic acid 1.12 113.02933 112.02206 [M+H]+ TRUE C5H4O3 1100 MetaboPharmHam 2-Hydroxy-3-methylbutyric acid 21.12 157.01745 118.05253 [M+K]+, [M+Na]+ TRUE C5H10O3 1100 MetaboPharmHam 2-Hydroxyadenine 1.12 152.05677 151.04949 [M+H]+ TRUE C5H5N5O 2200 MetaboPharmHam 2-Hydroxybutyric acid 21.11 143.00197 104.03692 [M+K]+, [M+Na]+ TRUE C4H8O3 1100 MetaboPharmHam 2-Hydroxycaproic acid 12.14 133.0859 132.07862 [M+H]+ TRUE C6H12O3 2110 MetaboPharmHam 2-Hydroxyphenethylamine 1.36 138.09141 137.08414 [M+H]+ TRUE C8H11NO 2120 MetaboPharmHam 2-Isopropylmalic acid 8.62 177.0763 176.06902 [M+H]+ TRUE C7H12O5 2100 MetaboPharmHam 2-Methyl-4-nitroimidazole 11.69 128.05303 127.04575 [M+H]+ TRUE C4H5N3O2 1020 MetaboPharmHam 2-Octenoic acid 14.71 143.10689 142.09961 [M+H]+, [M-H2O+H]+ TRUE C8H14O2 2120 MetaboPharmHam 2-Phenylaminoadenosine 6.51 381.11824 358.12908 [M+Na]+, [M+K]+ TRUE C16H18N6O4 1210 MetaboPharmHam 2-Phenylglycine 2.22 152.07049 151.06322 [M+H]+ TRUE C8H9NO2 2220 MetaboPharmHam 2-Pyrrolidinone 1.16 86.06015 85.05287 [M+H]+ TRUE C4H7NO 2120 MetaboPharmHam 3,4,5-Trimethoxycinnamic acid 9.93 239.0909 238.08362 [M+H]+ TRUE C12H14O5 2210 MetaboPharmHam 3,4-Dihydroxyphenylglycol 11.8 171.06507 170.0578 [M+H]+ TRUE C8H10O4 2120 MetaboPharmHam 3,5-Dimethoxyphenol 11.68 155.07178 154.0645 [M+H]+ TRUE C8H10O3 2100 MetaboPharmHam 3-Hydroxymethylglutaric acid 1.19 163.06026 162.05298 [M+H]+ TRUE C6H10O5 2100 MetaboPharmHam 3-Indolepropionic acid 10.36 190.08662 189.07936 [M+H]+, [M-H2O+H]+ TRUE C11H11NO2 2210 MetaboPharmHam 3-Methoxyphenylacetic acid 14.2 167.07027 166.063 [M+H]+ TRUE C9H10O3 2120 MetaboPharmHam 3-Methyl-2-oxovaleric acid 5.9 131.07034 130.06306 [M+H]+ TRUE C6H10O3 2220 MetaboPharmHam 3-Methyladipic acid 4.87 161.07103 160.06376 [M+H]+ TRUE C7H12O4 1100 MetaboPharmHam 3-Methylindole 7.34 132.08092 131.07365 [M+H]+ TRUE C9H9N 2120 MetaboPharmHam 3-Nitrotyrosine 14.04 227.06445 226.05717 [M+H]+ TRUE C9H10N2O5 2100 MetaboPharmHam 3-Phenoxypropionic acid 2.31 167.07633 166.06906 [M+H]+ TRUE C9H10O3 1110 MetaboPharmHam 4,5-Dihydroorotic acid 10.03 159.04419 158.03691 [M+H]+ TRUE C5H6N2O4 1110 MetaboPharmHam 4-Aminohippuric acid 8.39 195.08199 194.07471 [M+H]+ TRUE C9H10N2O3 1100 MetaboPharmHam 4-Aminophenol 7.37 110.06007 109.0528 [M+H]+ TRUE C6H7NO 2120 MetaboPharmHam 4-Chlorotestosterone-17-acetate 10.76 365.17881 364.17156 [M+H]+, [M+H+H]2+ TRUE C21H29ClO3 1010 MetaboPharmHam 4-Hydroxycyclohexylcarboxylic acid 10.8 145.07641 144.06913 [M+H]+ TRUE C7H12O3 1120 MetaboPharmHam 5'-Methylthioadenosine 5.96 298.09692 297.08965 [M+H]+ TRUE C11H15N5O3S 2220 MetaboPharmHam 5-Dodecenoic acid 16.45 199.16964 198.16223 [M+H]+, [M-H2O+H]+ TRUE C12H22O2 2220 MetaboPharmHam 5-Hydroxy-L-tryptophan 9.44 243.0742 220.08568 [M+Na]+, [M+K]+, [M+H]+ TRUE C11H12N2O3 2110 MetaboPharmHam 5-Hydroxyindoleacetic acid 7.64 192.05709 191.04982 [M+H]+ TRUE C10H9NO3 1110 MetaboPharmHam 5-Hydroxytryptophol 7.34 178.08613 177.07886 [M+H]+ TRUE C10H11NO2 2120 MetaboPharmHam 5-Methoxytryptamine 7.67 191.11808 190.1108 [M+H]+ TRUE C11H14N2O 2110 MetaboPharmHam 5-Methoxytryptophan 13.03 235.09994 234.09266 [M+H]+ TRUE C12H14N2O3 1110 MetaboPharmHam 5-Methoxytryptophol 6.87 192.10201 191.09474 [M+H]+ TRUE C11H13NO2 2110 MetaboPharmHam 5-Phenylvaleric acid 13.23 179.10691 178.09964 [M+H]+ TRUE C11H14O2 2120 MetaboPharmHam 6-Dimethylaminopurine 5.02 164.09331 163.08603 [M+H]+ TRUE C7H9N5 2220 MetaboPharmHam 6-Methyladenine 2.47 150.07691 149.06963 [M+H]+ TRUE C6H7N5 2100 MetaboPharmHam 6-Phosphogluconic acid 5.92 277.03652 276.02924 [M+H]+ TRUE C6H13O10P 1100 MetaboPharmHam 7-Hydroxymemantine 11.05 196.17021 195.16293 [M+H]+ TRUE C12H21NO 2000 MetaboPharmHam 7-Methylguanosine 7.13 299.12978 298.1225 [M+H]+ TRUE C11H16N5O5 1000 MetaboPharmHam Acetaminophen 9.44 152.07091 151.06319 [M+H]+, [M-H2O+H]+ TRUE C8H9NO2 2120 MetaboPharmHam Acetic acid 21.69 61.0285 60.02122 [M+H]+ TRUE C2H4O2 2020 MetaboPharmHam Acetylcysteine 1.1 164.02982 163.02254 [M+H]+ TRUE C5H9NO3S 1100 MetaboPharmHam Acrylamide 7.99 72.045 71.03773 [M+H]+ TRUE C3H5NO 2110 MetaboPharmHam Adenine 7.2 136.06177 135.05449 [M+H]+ TRUE C5H5N5 2120 MetaboPharmHam Allantoic acid 12.92 177.05473 176.04745 [M+H]+ TRUE C4H8N4O4 1120 MetaboPharmHam Alloxan 0.82 143.01742 142.01015 [M+H]+ TRUE C4H2N2O4 1210 MetaboPharmHam Allyl isothiocyanate 11.69 100.02175 99.01447 [M+H]+ TRUE C4H5NS 2120 MetaboPharmHam Alpha-Aspartyl-lysine 13.5 262.14225 261.13498 [M+H]+ TRUE C10H19N3O5 1110 MetaboPharmHam Alpha-ketoisovaleric acid 6.13 117.05725 116.04998 [M+H]+ TRUE C5H8O3 1100 MetaboPharmHam Alpha-N-phenylacetyl-L-glutamine 1.11 265.11182 264.10455 [M+H]+ TRUE C13H16N2O4 1110 MetaboPharmHam Alpha-Terpineol 11.18 155.14308 154.1358 [M+H]+ TRUE C10H18O 2220 MetaboPharmHam Ambroxol 11.57 376.98714 375.97987 [M+H]+ TRUE C13H18Br2N2O 2000 MetaboPharmHam Aminoadipic acid 1.13 162.07619 161.06891 [M+H]+ TRUE C6H11NO4 2000 MetaboPharmHam Amitriptyline 4.87 278.18583 277.17855 [M+H]+ TRUE C20H23N 1000 MetaboPharmHam Aniline 10.06 94.06529 93.05802 [M+H]+ TRUE C6H7N 2120 MetaboPharmHam Aspartame 5.46 295.12594 294.11866 [M+H]+ TRUE C14H18N2O5 1100 MetaboPharmHam Asymmetric dimethylarginine 1.21 203.15049 202.14322 [M+H]+ TRUE C8H18N4O2 2200 MetaboPharmHam Atropine 12.57 290.17499 289.16771 [M+H]+ TRUE C17H23NO3 2000 MetaboPharmHam Benzaldehyde 6.89 107.0494 106.04212 [M+H]+ TRUE C7H6O 2020 MetaboPharmHam Benzalkonium chloride 20.99 305.30471 304.29743 [M+H]+ TRUE C21H38N 1000 MetaboPharmHam Benzamide 9.79 122.06558 121.05831 [M+H]+ TRUE C7H7NO 1100 MetaboPharmHam Benzatropine 12.17 308.1979 307.19062 [M+H]+ TRUE C21H25NO 1000 MetaboPharmHam Benzene 18.17 79.05444 78.04716 [M+H]+ TRUE C6H6 2100 MetaboPharmHam Benzenebutanoic acid 2.29 165.09141 164.08413 [M+H]+ TRUE C10H12O2 2100 MetaboPharmHam Benzocaine 8.01 166.08596 165.07873 [M+H]+, [M+Na]+ TRUE C9H11NO2 2100 MetaboPharmHam Benzoic acid 3.4 123.04406 122.03678 [M+H]+ TRUE C7H6O2 2120 MetaboPharmHam Benzylnicotinate 10.32 214.0864 213.07912 [M+H]+ TRUE C13H11NO2 2020 MetaboPharmHam Benzylpenicillin 14.08 335.09643 334.08915 [M+H]+ TRUE C16H18N2O4S 1000 MetaboPharmHam Betaine 1.09 118.0864 117.07913 [M+H]+ TRUE C5H11NO2 2220 MetaboPharmHam Betamethasone dipropionate 13.03 527.24853 504.25869 [M+Na]+, [M+H]+, [M+K]+, [M-H2O+H]+ TRUE C28H37FO7 1010 MetaboPharmHam Bezafibrate 12.59 362.10745 361.10018 [M+H]+ TRUE C19H20ClNO4 1000 MetaboPharmHam Bufexamac 6.94 224.12809 223.12081 [M+H]+ TRUE C12H17NO3 2000 MetaboPharmHam Buflomedil 7.97 308.18354 307.17626 [M+H]+ TRUE C17H25NO4 1000 MetaboPharmHam Butanone 21.68 73.06502 72.05774 [M+H]+ TRUE C4H8O 2100 MetaboPharmHam Butyl hydroxyanisole 13.34 181.12268 180.1154 [M+H]+ TRUE C11H16O2 2000 MetaboPharmHam Butylscopolamine 16.15 383.20515 360.21601 [M+Na]+, [M+K]+, [M+H]+ TRUE C21H30NO4 2010 MetaboPharmHam Caffeine 6.78 195.08773 194.08046 [M+H]+ TRUE C8H10N4O2 2210 MetaboPharmHam Capsaicin 9.97 288.19613 305.19994 [M-H2O+H]+, [M+H]+ TRUE C18H27NO3 2000 MetaboPharmHam Captopril 7.48 218.08078 217.0735 [M+H]+ TRUE C9H15NO3S 1000 MetaboPharmHam Carbamazepin 7.34 237.10724 236.09996 [M+H]+ TRUE C15H12N2O 1020 MetaboPharmHam Carbidopa 5.54 227.10286 226.09559 [M+H]+ TRUE C10H14N2O4 2020 MetaboPharmHam Chinine 12.66 325.2 324.19272 [M+H]+ TRUE C20H24N2O2 1000 MetaboPharmHam Chlorpheniramine 13.9 275.12892 274.12164 [M+H]+ TRUE C16H19ClN2 1100 MetaboPharmHam Cimetidin 2.15 253.11645 252.10918 [M+H]+ TRUE C10H16N6S 1000 MetaboPharmHam Cinchocaine 11.06 344.24303 343.23576 [M+H]+ TRUE C20H29N3O2 1000 MetaboPharmHam Cinnamaldehyde 8.6 133.06805 132.06077 [M+H]+ TRUE C9H8O 1100 MetaboPharmHam Cinnamic acid 5.3 149.05972 148.05244 [M+H]+, [M-H2O+H]+ TRUE C9H8O2 2120 MetaboPharmHam Cinnarizine 12.37 369.22604 368.21877 [M+H]+ TRUE C26H28N2 1000 MetaboPharmHam Cis,cis-Muconic acid 6.2 143.0338 142.02652 [M+H]+ TRUE C6H6O4 2200 MetaboPharmHam Cis-Aconitic acid 1.81 175.01869 174.01141 [M+H]+, [M+H]+ TRUE C6H6O6 1200 MetaboPharmHam Citramalic acid 8.59 149.04475 148.03747 [M+H]+ TRUE C5H8O5 2100 MetaboPharmHam Citric acid 2.39 215.01602 192.0267 [M+Na]+, [M+K]+ TRUE C6H8O7 2220 MetaboPharmHam Citrulline 1.15 176.10331 175.09604 [M+H]+ TRUE C6H13N3O3 2220 MetaboPharmHam Clenbuterol 1.32 277.09043 276.08315 [M+H]+ TRUE C12H18Cl2N2O 1000 MetaboPharmHam Clomipramine 7.28 315.17048 314.1632 [M+H]+ TRUE C19H23ClN2 1000 MetaboPharmHam Cloprostenol 10.47 425.17293 424.16566 [M+H]+ TRUE C22H29ClO6 2000 MetaboPharmHam Colchicine 16.14 400.18254 399.17527 [M+H]+ TRUE C22H25NO6 1000 MetaboPharmHam Creatinine 2.71 114.06606 113.05879 [M+H]+ TRUE C4H7N3O 2100 MetaboPharmHam Cyclohexanone 8.87 81.07012 98.07341 [M-H2O+H]+, [M+H]+ TRUE C6H10O 2020 MetaboPharmHam Cysteamine 6.77 78.03751 77.03024 [M+H]+ TRUE C2H7NS 2120 MetaboPharmHam Cytidine 9.02 266.08254 243.09264 [M+Na]+, [M+H]+ TRUE C9H13N3O5 1110 MetaboPharmHam Cytidine monophosphate 8.95 324.05604 323.04876 [M+H]+ TRUE C9H14N3O8P 1100 MetaboPharmHam D-Arabitol 6.96 153.06582 152.05854 [M+H]+ TRUE C5H12O5 1100 MetaboPharmHam D-Glucurono-6,3-lactone 2.37 177.03446 176.02718 [M+H]+ TRUE C6H8O6 1100 MetaboPharmHam D-Serine 6.4 106.04994 105.04266 [M+H]+ TRUE C3H7NO3 2120 MetaboPharmHam Daidzein 3.53 255.06758 254.06031 [M+H]+ TRUE C15H10O4 1100 MetaboPharmHam Dehydroascorbic acid 0.55 175.0192 174.01192 [M+H]+ TRUE C6H6O6 1200 MetaboPharmHam Deoxyadenosine 13.73 274.091 251.10176 [M+Na]+, [M+H]+, [M+K]+ TRUE C10H13N5O3 2120 MetaboPharmHam Deoxycholic acid glycine conjugate 18.4 450.32116 449.31388 [M+H]+ TRUE C26H43NO5 2100 MetaboPharmHam Deoxycytidine 7.79 228.10359 227.09632 [M+H]+ TRUE C9H13N3O4 1100 MetaboPharmHam Deoxyguanosine 4.7 268.10438 267.09711 [M+H]+ TRUE C10H13N5O4 2200 MetaboPharmHam Deoxyinosine 6.61 253.10082 252.09355 [M+H]+ TRUE C10H12N4O4 1110 MetaboPharmHam Deoxyuridine 8.4 229.07381 228.06654 [M+H]+ TRUE C9H12N2O5 1110 MetaboPharmHam Dequalinium chloride 18.8 457.33334 456.32606 [M+H]+ TRUE C30H40N4 2000 MetaboPharmHam Dextromethorphan 14.45 272.20107 271.19379 [M+H]+ TRUE C18H25NO 2110 MetaboPharmHam Diacetyl 11.5 87.04422 86.03694 [M+H]+ TRUE C4H6O2 2110 MetaboPharmHam Diltiazem 6.95 415.17046 414.16318 [M+H]+ TRUE C22H26N2O4S 2010 MetaboPharmHam Diphenhydramine 11.39 256.16973 255.16245 [M+H]+ TRUE C17H21NO 2110 MetaboPharmHam DL-2-aminooctanoic acid 7.62 160.1337 159.12642 [M+H]+ TRUE C8H17NO2 2220 MetaboPharmHam DL-a-glycerophosphate 0.83 173.02774 172.02047 [M+H]+ TRUE C3H9O6P 1000 MetaboPharmHam DL-Homocystine 6.11 269.05844 268.05116 [M+H]+ TRUE C8H16N2O4S2 1100 MetaboPharmHam Dosulepin 7.85 296.14084 295.13356 [M+H]+ TRUE C19H21NS 1000 MetaboPharmHam Dropropizine 12.1 237.16031 236.15303 [M+H]+ TRUE C13H20N2O2 2020 MetaboPharmHam Elaidic acid 18.15 283.26361 282.25628 [M+H]+, [M-H2O+H]+ TRUE C18H34O2 2010 MetaboPharmHam Enalapril 10.59 399.1931 376.20405 [M+Na]+, [M+K]+, [M+H]+, [M-H2O+H]+ TRUE C20H28N2O5 1010 MetaboPharmHam Erythrose 4.65 121.03965 120.03237 [M+H]+ TRUE C4H8O4 1010 MetaboPharmHam Estradiol 16.26 273.18547 272.17862 [M+H]+, [M+Na]+ TRUE C18H24O2 2100 MetaboPharmHam Estrone 5.02 271.1659 270.1586 [M+H]+, [M+K]+, [M+Na]+ TRUE C18H22O2 1120 MetaboPharmHam Ethambutol 15.58 205.19543 204.18816 [M+H]+ TRUE C10H24N2O2 1020 MetaboPharmHam Fluoxetine 9.11 310.13683 309.12956 [M+H]+ TRUE C17H18F3NO 1000 MetaboPharmHam Galactonic acid 0.71 197.07326 196.06598 [M+H]+ TRUE C6H12O7 1210 MetaboPharmHam Gamma-terpinene 11.81 137.13273 136.12545 [M+H]+ TRUE C10H16 2220 MetaboPharmHam Garamycin 15.99 478.33233 477.32505 [M+H]+ TRUE C21H43N5O7 1000 MetaboPharmHam Gluconolactone 8.29 179.06384 178.05656 [M+H]+ TRUE C6H10O6 1110 MetaboPharmHam Glucosamine 1.07 180.08676 179.07948 [M+H]+ TRUE C6H13NO5 2200 MetaboPharmHam Glutathione 2.27 308.09158 307.0843 [M+H]+ TRUE C10H17N3O6S 2010 MetaboPharmHam Glycerol 2.26 93.04476 92.03748 [M+H]+ TRUE C3H8O3 1120 MetaboPharmHam Glycerophosphocholine 7.65 258.11234 257.10506 [M+H]+ TRUE C8H20NO6P 1100 MetaboPharmHam Glycine 5.99 76.03941 75.03213 [M+H]+ TRUE C2H5NO2 2120 MetaboPharmHam Glycyl-L-leucine 5.35 189.11866 188.11138 [M+H]+ TRUE C8H16N2O3 1220 MetaboPharmHam Glycylproline 8.47 173.08474 172.07747 [M+H]+ TRUE C7H12N2O3 1120 MetaboPharmHam Guaifenesin 6.86 199.09261 198.08533 [M+H]+ TRUE C10H14O4 1200 MetaboPharmHam Guanidoacetic acid 1.28 118.06844 117.06116 [M+H]+ TRUE C3H7N3O2 1220 MetaboPharmHam Guanine 4.46 152.05697 151.04965 [M+H]+, [M+Na]+ TRUE C5H5N5O 2120 MetaboPharmHam Hematoporphyrin IX 6.85 599.29354 598.28627 [M+H]+ TRUE C34H38N4O6 1100 MetaboPharmHam Heptadecanoic acid 11.19 271.26376 270.25648 [M+H]+ TRUE C17H34O2 2000 MetaboPharmHam Hippuric acid 4.77 180.06364 179.05636 [M+H]+ TRUE C9H9NO3 2100 MetaboPharmHam Homatropine 12.79 298.14189 275.15256 [M+Na]+, [M-H2O+H]+, [M+H]+, [M+K]+ TRUE C16H21NO3 2010 MetaboPharmHam Homocysteine 8.95 136.04252 135.03525 [M+H]+ TRUE C4H9NO2S 2100 MetaboPharmHam Homoveratric acid 10.99 197.0712 196.06392 [M+H]+ TRUE C10H12O4 1120 MetaboPharmHam Hydroxykynurenine 4.59 225.0861 224.07883 [M+H]+ TRUE C10H12N2O4 2100 MetaboPharmHam Hyodeoxycholic acid 20.37 393.29878 392.2915 [M+H]+ TRUE C24H40O4 2110 MetaboPharmHam Hypoxanthine 4.83 137.0464 136.03912 [M+H]+ TRUE C5H4N4O 2100 MetaboPharmHam Indole 9.01 118.0651 117.05782 [M+H]+ TRUE C8H7N 2120 MetaboPharmHam Indole-3-carbinol 8 148.07548 147.06825 [M+H]+, [M-H2O+H]+ TRUE C9H9NO 2020 MetaboPharmHam Indole-3-carboxylic acid 8.04 162.05554 161.04826 [M+H]+ TRUE C9H7NO2 2220 MetaboPharmHam Indoleacrylic acid 6.13 188.07095 187.06374 [M+H]+, [M-H2O+H]+ TRUE C11H9NO2 2110 MetaboPharmHam Inosine 9.65 269.09333 268.08605 [M+H]+ TRUE C10H12N4O5 1110 MetaboPharmHam Iso-Valeraldehyde 5.2 87.08069 86.07341 [M+H]+ TRUE C5H10O 2200 MetaboPharmHam Isobutyric acid 0.82 89.05988 88.0526 [M+H]+ TRUE C4H8O2 2120 MetaboPharmHam Isocitric acid 0.88 193.04306 192.03579 [M+H]+ TRUE C6H8O7 1220 MetaboPharmHam Isoferulic acid 8.23 195.06259 194.05531 [M+H]+ TRUE C10H10O4 1200 MetaboPharmHam Isoguanine 24.07 152.05694 151.04967 [M+H]+ TRUE C5H5N5O 2000 MetaboPharmHam Isopropyl alcohol 8.46 61.06505 60.05777 [M+H]+ TRUE C3H8O 2000 MetaboPharmHam Isovalerylcarnitine 6.25 246.17011 245.16283 [M+H]+ TRUE C12H23NO4 2220 MetaboPharmHam Isoxanthopterin 2.29 180.04237 179.03509 [M+H]+ TRUE C6H5N5O2 1220 MetaboPharmHam Ketamine 10.77 238.10523 237.09795 [M+H]+ TRUE C13H16ClNO 1000 MetaboPharmHam Kynurenic acid 6.49 190.05001 189.04285 [M+H]+, [M-H2O+H]+ TRUE C10H7NO3 2010 MetaboPharmHam L(-)-Nicotine pestanal 4.96 163.12308 162.1158 [M+H]+ TRUE C10H14N2 2120 MetaboPharmHam L-Acetylcarnitine 7.2 204.12442 203.11714 [M+H]+ TRUE C9H17NO4 2110 MetaboPharmHam L-Arginine 2.29 175.11916 174.11188 [M+H]+ TRUE C6H14N4O2 2120 MetaboPharmHam L-Aspartyl-L-phenylalanine 5.44 281.10668 280.0994 [M+H]+ TRUE C13H16N2O5 1210 MetaboPharmHam L-Carnitine 5.31 162.10086 161.09359 [M+H]+ TRUE C7H15NO3 1110 MetaboPharmHam L-Dopa 2.32 198.0745 197.06722 [M+H]+ TRUE C9H11NO4 2210 MetaboPharmHam L-Glutamic acid 7.2 148.06189 147.05462 [M+H]+ TRUE C5H9NO4 2100 MetaboPharmHam L-Glutamine 9.29 147.08349 146.07622 [M+H]+ TRUE C5H10N2O3 1120 MetaboPharmHam L-Histidine 1.11 156.07698 155.0697 [M+H]+ TRUE C6H9N3O2 2220 MetaboPharmHam L-Homocystine 1.08 269.06271 268.05543 [M+H]+ TRUE C8H16N2O4S2 2220 MetaboPharmHam L-Kynurenine 1.24 209.09225 208.08497 [M+H]+ TRUE C10H12N2O3 2110 MetaboPharmHam L-Lysine 2.62 147.11281 146.10553 [M+H]+ TRUE C6H14N2O2 2110 MetaboPharmHam L-Malic acid 4.47 135.0301 134.02282 [M+H]+ TRUE C4H6O5 2100 MetaboPharmHam L-Methionine 6.73 150.0661 149.05882 [M+H]+ TRUE C5H11NO2S 1100 MetaboPharmHam L-Norleucine 3.15 132.10172 131.09467 [M+H]+, [M+Na]+ TRUE C6H13NO2 2220 MetaboPharmHam L-Phenylalanine 5.29 166.0862 165.07894 [M+H]+, [M+Na]+, [M+H]+ TRUE C9H11NO2 2220 MetaboPharmHam L-Proline 1.44 116.07079 115.06343 [M+H]+, [M+H]+, [M-H2O+H]+ TRUE C5H9NO2 2200 MetaboPharmHam L-Tryptophan 6.14 205.09653 204.08926 [M+H]+ TRUE C11H12N2O2 2220 MetaboPharmHam L-Valine 1.51 118.08635 117.07918 [M+H]+, [M+Na]+ TRUE C5H11NO2 2220 MetaboPharmHam Lansoprazole 8.49 370.0865 369.07923 [M+H]+ TRUE C16H14F3N3O2S 1010 MetaboPharmHam Levofloxacin 6.36 181.57856 361.14258 [M+H+H]2+ TRUE C18H20FN3O4 2210 MetaboPharmHam Linoleic acid 14.41 281.24765 280.24037 [M+H]+, [M+H]+, [M+H]+ TRUE C18H32O2 2010 MetaboPharmHam Lipoamide 12.82 206.06378 205.05651 [M+H]+ TRUE C8H15NOS2 1100 MetaboPharmHam Lovastatin 14.94 405.2629 404.25562 [M+H]+ TRUE C24H36O5 2000 MetaboPharmHam m-Aminobenzoic acid 2.5 138.0527 137.04542 [M+H]+ TRUE C7H7NO2 1200 MetaboPharmHam m-Coumaric acid 3.39 165.05468 164.04737 [M+H]+, [M-H2O+H]+ TRUE C9H8O3 2110 MetaboPharmHam Medroxyprogesterone 14.47 345.24171 344.23443 [M+H]+ TRUE C22H32O3 2100 MetaboPharmHam Melatonin 9.62 233.13192 232.12465 [M+H]+ TRUE C13H16N2O2 1110 MetaboPharmHam Memantine 10.53 180.17501 179.16773 [M+H]+ TRUE C12H21N 2000 MetaboPharmHam Mepivacain 13.73 247.1807 246.17358 [M+H]+, [M+Na]+ TRUE C15H22N2O 2010 MetaboPharmHam Mesterolone 17.88 305.24632 304.23904 [M+H]+ TRUE C20H32O2 2000 MetaboPharmHam Mestranole 12.12 311.19602 310.18874 [M+H]+ TRUE C21H26O2 1010 MetaboPharmHam Methionine sulfoxide 2.47 166.04791 165.04063 [M+H]+ TRUE C5H11NO3S 1100 MetaboPharmHam Methyl propenyl ketone 5.46 85.06487 84.05759 [M+H]+ TRUE C5H8O 2120 MetaboPharmHam Methylcysteine 1.16 136.04148 135.0342 [M+H]+ TRUE C4H9NO2S 2200 MetaboPharmHam Methylhippuric acid 7.63 194.08055 193.07327 [M+H]+ TRUE C10H11NO3 2220 MetaboPharmHam Methylprednisolone succinate 5.1 475.22759 474.22031 [M+H]+ TRUE C26H34O8 1000 MetaboPharmHam Methyltestosterone 5.36 303.22851 302.22123 [M+H]+ TRUE C20H30O2 1010 MetaboPharmHam Metoclopramide 13.09 300.15088 299.1436 [M+H]+ TRUE C14H22ClN3O2 1000 MetaboPharmHam Mevalonic acid 7.2 149.07437 148.06709 [M+H]+ TRUE C6H12O4 1020 MetaboPharmHam Mifepristone 14.62 452.26372 429.27489 [M+Na]+, [M+K]+ TRUE C29H35NO2 1000 MetaboPharmHam N,N-Dimethylaniline 5.72 122.09668 121.08941 [M+H]+ TRUE C8H11N 2200 MetaboPharmHam N,N-Dimethylformamide 6.12 74.06022 73.053 [M+H]+, [M-H2O+H]+ TRUE C3H7NO 2120 MetaboPharmHam N-Acetyl-L-phenylalanine 9.52 208.09721 207.08994 [M+H]+ TRUE C11H13NO3 2120 MetaboPharmHam N-Acetyl-L-tyrosine 9.86 224.08196 223.07468 [M+H]+ TRUE C11H13NO4 1110 MetaboPharmHam N-Acetylglutamic acid 5.72 190.07223 189.06496 [M+H]+ TRUE C7H11NO5 2110 MetaboPharmHam N-Acetyllactosamine 4.69 384.14303 383.13576 [M+H]+ TRUE C14H25NO11 1100 MetaboPharmHam N-Acetylputrescine 1.28 131.11794 130.11067 [M+H]+ TRUE C6H14N2O 2200 MetaboPharmHam N-Acetylserotonin 6.76 219.113 218.10572 [M+H]+ TRUE C12H14N2O2 2220 MetaboPharmHam N-Formyl-L-methionine 12.08 178.04998 177.0427 [M+H]+ TRUE C6H11NO3S 1120 MetaboPharmHam N-Methylnicotinamide 8.53 137.07099 136.06372 [M+H]+ TRUE C7H8N2O 2120 MetaboPharmHam NADH 20.32 666.13577 665.1285 [M+H]+ TRUE C21H29N7O14P2 1000 MetaboPharmHam Nalidixid acid 8.73 233.09156 232.08429 [M+H]+ TRUE C12H12N2O3 2000 MetaboPharmHam Naphazoline 6.98 211.13122 210.12395 [M+H]+ TRUE C14H14N2 1000 MetaboPharmHam Naproxen 6.89 231.1114 230.10413 [M+H]+ TRUE C14H14O3 1110 MetaboPharmHam Naringenin 8.96 273.08492 272.07765 [M+H]+ TRUE C15H12O5 1210 MetaboPharmHam Neopterin 8.57 254.08483 253.07755 [M+H]+ TRUE C9H11N5O4 1110 MetaboPharmHam Neostigmin 11.27 224.14343 223.13616 [M+H]+ TRUE C12H19N2O2 1010 MetaboPharmHam Niacinamide 2.23 123.05477 122.04749 [M+H]+ TRUE C6H6N2O 2220 MetaboPharmHam Nicotinic acid diethylamide 10.53 179.1179 178.11063 [M+H]+ TRUE C10H14N2O 2010 MetaboPharmHam Nifedipine 15.1 347.12629 346.11901 [M+H]+ TRUE C17H18N2O6 1010 MetaboPharmHam Norepinephrine 1.32 170.08141 169.07414 [M+H]+ TRUE C8H11NO3 2220 MetaboPharmHam Norfenefrine 6.67 154.08603 153.07876 [M+H]+ TRUE C8H11NO2 2020 MetaboPharmHam Normetanephrine 6.62 184.09549 183.08821 [M+H]+ TRUE C9H13NO3 2110 MetaboPharmHam Nortriptyline 7.41 264.17145 263.16417 [M+H]+ TRUE C19H21N 1010 MetaboPharmHam Nutriacholic acid 20.29 413.26771 390.27866 [M+Na]+, [M+H]+, [M+K]+ TRUE C24H38O4 2120 MetaboPharmHam o-Tyrosine 3.4 182.08122 181.07394 [M+H]+ TRUE C9H11NO3 2120 MetaboPharmHam Octadecanedioic acid 18.4 337.23563 314.24635 [M+Na]+, [M+H]+ TRUE C18H34O4 2110 MetaboPharmHam Omeprazole 7.58 346.11553 345.10825 [M+H]+ TRUE C17H19N3O3S 1010 MetaboPharmHam Orotic acid 0.87 157.01769 156.01042 [M+H]+ TRUE C5H4N2O4 1220 MetaboPharmHam Oxalacetic acid 8.6 133.01384 132.00657 [M+H]+ TRUE C4H4O5 2100 MetaboPharmHam Oxoglutaric acid 7.86 147.03029 146.02301 [M+H]+ TRUE C5H6O5 2100 MetaboPharmHam Oxybuprocaine 9 331.20917 308.22008 [M+Na]+, [M+H]+ TRUE C17H28N2O3 1010 MetaboPharmHam p-Hydroxyphenylacetic acid 5.9 153.0522 152.04492 [M+H]+ TRUE C8H8O3 1220 MetaboPharmHam Pantothenic acid 5.6 220.11794 219.1109 [M+H]+, [M+Na]+, [M-H2O+H]+ TRUE C9H17NO5 2020 MetaboPharmHam Pararosaniline 8 288.15913 287.15185 [M+H]+ TRUE C19H17N3 1010 MetaboPharmHam Paraxanthine 5.68 181.07181 180.06454 [M+H]+ TRUE C7H8N4O2 2220 MetaboPharmHam Paromomycin 10.9 616.29461 615.28733 [M+H]+ TRUE C23H45N5O14 1000 MetaboPharmHam PC(16:0/16:0) 18.45 734.57008 733.5628 [M+H]+ TRUE C40H80NO8P 2000 MetaboPharmHam PC(18:1(9Z)/18:1(9Z)) 15.99 786.60168 785.5944 [M+H]+ TRUE C44H84NO8P 2000 MetaboPharmHam Pentadecanoic acid 14.54 265.21576 242.22571 [M+Na]+, [M-H2O+H]+ TRUE C15H30O2 2020 MetaboPharmHam Pentobarbital 6.92 227.13926 226.13198 [M+H]+ TRUE C11H18N2O3 2010 MetaboPharmHam Perillic acid 8.66 189.08887 166.09955 [M+Na]+, [M+H]+ TRUE C10H14O2 2110 MetaboPharmHam Perillyl alcohol 16.41 153.12753 152.12026 [M+H]+ TRUE C10H16O 2020 MetaboPharmHam Phenacetin 9.77 180.1022 179.09506 [M+H]+, [M+Na]+ TRUE C10H13NO2 2010 MetaboPharmHam Phenol 10.5 95.04899 94.04172 [M+H]+ TRUE C6H6O 2120 MetaboPharmHam Phenoxyethanol 6.35 139.07555 138.06827 [M+H]+ TRUE C8H10O2 2020 MetaboPharmHam Phenylacetaldehyde 12.44 121.06484 120.05756 [M+H]+ TRUE C8H8O 2110 MetaboPharmHam Phenylacetic acid 9.3 137.05963 136.05235 [M+H]+ TRUE C8H8O2 2220 MetaboPharmHam Phenylacetylglycine 6.1 194.07886 193.07159 [M+H]+, [M+H]+, [M+H]+ TRUE C10H11NO3 1210 MetaboPharmHam Phenylbutazone 12.8 291.14953 308.15302 [M-H2O+H]+, [M+H]+ TRUE C19H20N2O2 2020 MetaboPharmHam Phenytoin 10.89 253.10399 252.09671 [M+H]+ TRUE C15H12N2O2 1000 MetaboPharmHam Phosphonoacetate 0.98 162.98371 139.99427 [M+Na]+, [M+K]+ TRUE C2H5O5P 1210 MetaboPharmHam Phosphoric acid 0.83 98.97539 97.96812 [M+H]+ TRUE H3O4P 1210 MetaboPharmHam Phosphorylcholine 6.74 185.07838 184.0711 [M+H]+ TRUE C5H15NO4P 1000 MetaboPharmHam Picolinic acid 2.2 124.0395 123.03223 [M+H]+ TRUE C6H5NO2 2220 MetaboPharmHam Pilocarpine 8 209.12853 208.12101 [M+H]+, [M-H2O+H]+ TRUE C11H16N2O2 2010 MetaboPharmHam Pipecolic acid 6.15 130.08635 129.07907 [M+H]+ TRUE C6H11NO2 2120 MetaboPharmHam Praziquantel 14.7 313.19991 312.19263 [M+H]+ TRUE C19H24N2O2 1000 MetaboPharmHam Prazosin 7.73 384.17374 383.16646 [M+H]+ TRUE C19H21N5O4 1010 MetaboPharmHam Prilocaine 6.97 221.16467 220.1574 [M+H]+ TRUE C13H20N2O 2010 MetaboPharmHam Propanal 20.34 59.04941 58.04213 [M+H]+ TRUE C3H6O 2100 MetaboPharmHam Propionic acid 9.92 75.0444 74.03713 [M+H]+ TRUE C3H6O2 2100 MetaboPharmHam Propranolol 9.64 260.16441 259.15722 [M+H]+, [M-H2O+H]+ TRUE C16H21NO2 2220 MetaboPharmHam Protocatechuic acid 0.82 78.02284 154.03114 [M+H+H]2+ TRUE C7H6O4 1120 MetaboPharmHam Pyrantel 8.52 207.09987 206.09259 [M+H]+ TRUE C11H14N2S 1000 MetaboPharmHam Pyridine 18.47 80.0496 79.04232 [M+H]+, [M+H]+ TRUE C5H5N 2120 MetaboPharmHam Pyridoxal 5.77 168.06834 167.06106 [M+H]+ TRUE C8H9NO3 1110 MetaboPharmHam Pyridoxal 5'-phosphate 1.89 248.03441 247.02714 [M+H]+ TRUE C8H10NO6P 1210 MetaboPharmHam Pyridoxamine 5.36 169.09708 168.08981 [M+H]+ TRUE C8H12N2O2 2020 MetaboPharmHam Pyrimidine 1.42 81.04479 80.03751 [M+H]+ TRUE C4H4N2 2000 MetaboPharmHam Pyrocatechol 15.1 111.04392 110.03664 [M+H]+ TRUE C6H6O2 2110 MetaboPharmHam Pyroglutamic acid 2.44 130.04996 129.04268 [M+H]+, [M+H]+ TRUE C5H7NO3 2120 MetaboPharmHam Pyruvaldehyde 10.85 73.02852 72.02125 [M+H]+ TRUE C3H4O2 2000 MetaboPharmHam Quinaldic acid 10.82 174.0552 173.04793 [M+H]+ TRUE C10H7NO2 2120 MetaboPharmHam Quinic acid 9.47 193.06151 192.05424 [M+H]+ TRUE C7H12O6 1100 MetaboPharmHam Rhamnose 4.74 165.06606 164.05878 [M+H]+ TRUE C6H12O5 1100 MetaboPharmHam Ribavirin 5.34 245.0943 244.08774 [M+H]+, [M+Na]+ TRUE C8H12N4O5 1010 MetaboPharmHam Riboflavin 6.94 377.14685 376.13958 [M+H]+ TRUE C17H20N4O6 2220 MetaboPharmHam Ribothymidine 4.08 259.09244 258.08529 [M+H]+, [M+Na]+ TRUE C10H14N2O6 2210 MetaboPharmHam Salbutamol 9.78 240.15913 239.15185 [M+H]+ TRUE C13H21NO3 2120 MetaboPharmHam Salicin 8.67 287.10411 286.09683 [M+H]+ TRUE C13H18O7 1010 MetaboPharmHam Scopolamine 12.43 304.15758 303.15031 [M+H]+ TRUE C17H21NO4 1100 MetaboPharmHam Sebacic acid 5.57 203.12946 202.12218 [M+H]+ TRUE C10H18O4 2110 MetaboPharmHam Sedoheptulose 0.89 211.07261 210.06533 [M+H]+ TRUE C7H14O7 1100 MetaboPharmHam Selegiline 7.39 188.14368 187.1364 [M+H]+ TRUE C13H17N 2020 MetaboPharmHam Sepiapterin 6.52 238.09044 237.08317 [M+H]+ TRUE C9H11N5O3 1110 MetaboPharmHam Serotonin 7.43 177.10279 176.09551 [M+H]+ TRUE C10H12N2O 2100 MetaboPharmHam Sisomicin 8.23 448.26755 447.26027 [M+H]+ TRUE C19H37N5O7 1000 MetaboPharmHam Sorbic acid 5.89 113.0597 112.05254 [M+H]+, [M-H2O+H]+ TRUE C6H8O2 2010 MetaboPharmHam Sorbitol 4.77 183.07683 182.06956 [M+H]+ TRUE C6H14O6 1110 MetaboPharmHam Spectinomycin 5.47 333.16719 332.15991 [M+H]+ TRUE C14H24N2O7 2010 MetaboPharmHam Sphinganine 11.86 302.30604 301.29877 [M+H]+ TRUE C18H39NO2 2120 MetaboPharmHam Sphingosine 17.57 300.29027 299.283 [M+H]+ TRUE C18H37NO2 2110 MetaboPharmHam Succinic acid 6.39 119.02724 118.01996 [M+H]+ TRUE C4H6O4 1100 MetaboPharmHam Succinylacetone 19.04 159.06526 158.05798 [M+H]+ TRUE C7H10O4 2010 MetaboPharmHam Sulfamethoxazole 15.97 254.0541 253.04682 [M+H]+ TRUE C10H11N3O3S 1000 MetaboPharmHam Sulfamethoxypyridazine 12.15 281.07767 280.0704 [M+H]+ TRUE C11H12N4O3S 1010 MetaboPharmHam Sulfaphenazole 14.33 337.07576 314.08623 [M+Na]+, [M-H2O+H]+ TRUE C15H14N4O2S 1000 MetaboPharmHam Sulfite 15 80.9736 79.96639 [M+H]+, [M-H2O+H]+ TRUE O3S 1000 MetaboPharmHam Tamoxifen 11.98 372.23661 371.22934 [M+H]+ TRUE C26H29NO 1000 MetaboPharmHam Tartaric acid 4.63 151.02485 150.01757 [M+H]+ TRUE C4H6O6 2100 MetaboPharmHam Taurocholic acid 8.64 516.29434 515.28707 [M+H]+ TRUE C26H45NO7S 1200 MetaboPharmHam Terbutaline 8.25 226.14513 225.13786 [M+H]+ TRUE C12H19NO3 2000 MetaboPharmHam Terephthalic acid 14.79 167.03402 166.02674 [M+H]+ TRUE C8H6O4 2110 MetaboPharmHam Tetracaine 11.46 265.19044 264.18316 [M+H]+ TRUE C15H24N2O2 2010 MetaboPharmHam Tetrahydrozoline 6.29 201.13922 200.13194 [M+H]+ TRUE C13H16N2 2020 MetaboPharmHam Thiamine 10.23 266.12081 265.11353 [M+H]+ TRUE C12H17N4OS 2010 MetaboPharmHam Thymidine 8.71 243.08806 242.08078 [M+H]+ TRUE C10H14N2O5 1120 MetaboPharmHam Thymine 4.51 127.05031 126.04304 [M+H]+ TRUE C5H6N2O2 2200 MetaboPharmHam Timolol 12.65 317.17303 316.16575 [M+H]+ TRUE C13H24N4O3S 1000 MetaboPharmHam Trans-Ferulic acid 6.35 195.05893 194.05165 [M+H]+ TRUE C10H10O4 1120 MetaboPharmHam Traumatic acid 10.07 229.14339 228.13612 [M+H]+ TRUE C12H20O4 2200 MetaboPharmHam Trehalose 10.3 343.12566 342.11838 [M+H]+ TRUE C12H22O11 1100 MetaboPharmHam Triethylamine 2.19 102.12782 101.12054 [M+H]+ TRUE C6H15N 2220 MetaboPharmHam Trimethoprim 13.15 313.12659 290.1371 [M+Na]+, [M+K]+ TRUE C14H18N4O3 2010 MetaboPharmHam Trimethylamine 1.07 60.08103 59.07375 [M+H]+ TRUE C3H9N 2200 MetaboPharmHam Trimethylamine N-oxide 8.67 76.07621 75.06893 [M+H]+, [M-H2O+H]+ TRUE C3H9NO 2120 MetaboPharmHam Triprolidine 12.28 279.19352 278.18625 [M+H]+ TRUE C19H22N2 1000 MetaboPharmHam Tryptamine 5.53 161.1059 160.09862 [M+H]+ TRUE C10H12N2 2220 MetaboPharmHam Tryptophanol 9.29 162.09144 161.08432 [M+H]+, [M+Na]+ TRUE C10H11NO 2220 MetaboPharmHam Tulobuterol 5.58 228.12071 227.11344 [M+H]+ TRUE C12H18ClNO 1000 MetaboPharmHam Umbelliferone 7.14 163.03291 162.02564 [M+H]+ TRUE C9H6O3 1000 MetaboPharmHam Undecanedioic acid 5.12 217.14984 216.14256 [M+H]+ TRUE C11H20O4 2110 MetaboPharmHam Ureidopropionic acid 6.75 133.06807 132.06079 [M+H]+ TRUE C4H8N2O3 1120 MetaboPharmHam Uric acid 2.26 169.03545 168.02817 [M+H]+ TRUE C5H4N4O3 2020 MetaboPharmHam Uridine 12.92 245.07863 244.07135 [M+H]+ TRUE C9H12N2O6 2010 MetaboPharmHam Uridine diphosphate-N-acetylglucosamine 20.21 608.09633 607.08905 [M+H]+, [M+H]+ TRUE C17H27N3O17P2 1000 MetaboPharmHam Urocanic acid 2.24 139.05041 138.04312 [M+H]+, [M-H2O+H]+ TRUE C6H6N2O2 2210 MetaboPharmHam Valeric acid 10.56 103.07543 102.06815 [M+H]+ TRUE C5H10O2 2120 MetaboPharmHam Valproic acid 12.16 145.12254 144.11526 [M+H]+ TRUE C8H16O2 2210 MetaboPharmHam Xanthosine 5.9 285.09178 284.08451 [M+H]+ TRUE C10H12N4O6 1110 MetaboPharmHam Xanthurenic acid 11.89 206.04386 205.03659 [M+H]+ TRUE C10H7NO4 2100 MetaboPharmHam Xylazine 9.99 221.11507 220.10779 [M+H]+ TRUE C12H16N2S 1000 MetaboPharmHam METABOLITES_END #END