#METABOLOMICS WORKBENCH zhengfj1994_20210628_180052_mwtab.txt DATATRACK_ID:2722 STUDY_ID:ST001875 ANALYSIS_ID:AN003037 PROJECT_ID:000000 VERSION 1 CREATED_ON July 19, 2021, 11:19 pm #PROJECT PR:PROJECT_TITLE Metabolomics analysis of multiple samples PR:PROJECT_SUMMARY Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is the most PR:PROJECT_SUMMARY popular platform for untargeted metabolomics methods, but annotating LC-HRMS PR:PROJECT_SUMMARY data is a long-standing bottleneck that we are facing since years ago in PR:PROJECT_SUMMARY metabolomics research. A wide variety of methods have been established to deal PR:PROJECT_SUMMARY with the annotation issue. To date, however, there is a scarcity of efficient, PR:PROJECT_SUMMARY systematic, and easy-to-handle tools that are tailored for metabolomics and PR:PROJECT_SUMMARY exposome community. Herein, we developed a user-friendly and powerful PR:PROJECT_SUMMARY stand-alone software, MetEx, to enable implementation of classical peak PR:PROJECT_SUMMARY detection-based annotation and a brand-new annotation method based on targeted PR:PROJECT_SUMMARY extraction algorithms. Especially the newly proposed annotation method of PR:PROJECT_SUMMARY targeted extraction can identify more than 2 times more metabolites than PR:PROJECT_SUMMARY traditional peak detection-based annotation methods because it reduces the loss PR:PROJECT_SUMMARY of metabolite signal in the data preprocessing process. PR:INSTITUTE Dalian Institute of Chemical Physics PR:LABORATORY Laboratory of High Resolution Separation/Analysis and Metabonomics PR:LAST_NAME Zheng PR:FIRST_NAME Fujian PR:ADDRESS 457 Zhongshan Road Dalian, China 116023, Dalian, Liaoning, 116021, China PR:EMAIL zhengfj@dicp.ac.cn PR:PHONE 18698730176 #STUDY ST:STUDY_TITLE Metabolomics analysis of multiple samples on AB 5600-Part 2 ST:STUDY_SUMMARY Metabolomics analysis of multiple samples from mouse, trying to annotate the ST:STUDY_SUMMARY metabolites in them. AB SCIEX 5600+ was used for metabolomics detection. ST:INSTITUTE Dalian Institute Of Chemical Physics ST:LABORATORY Laboratory of High Resolution Separation/Analysis and Metabonomics ST:LAST_NAME Zheng ST:FIRST_NAME Fujian ST:ADDRESS No. 457 Zhongshan Road, Shahekou District, Dalian, Liaoning Province, China ST:EMAIL zhengfj@dicp.ac.cn ST:STUDY_TYPE Metabolomics ST:PHONE 18698730176 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus #FACTORS #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 - Mouse faeces-15V Source:Mouse feces | MS2 CE:15V batch=1; RAW_FILE_NAME=Feces-15V SUBJECT_SAMPLE_FACTORS - Mouse faeces-30V Source:Mouse feces | MS2 CE:30V batch=1; RAW_FILE_NAME=Feces-30V SUBJECT_SAMPLE_FACTORS - Mouse faeces-45V Source:Mouse feces | MS2 CE:45V batch=1; RAW_FILE_NAME=Feces-45V SUBJECT_SAMPLE_FACTORS - Mouse liver tissue-15V Source:Mouse liver | MS2 CE:15V batch=1; RAW_FILE_NAME=Liver-15V SUBJECT_SAMPLE_FACTORS - Mouse liver tissue-30V Source:Mouse liver | MS2 CE:30V batch=1; RAW_FILE_NAME=Liver-30V SUBJECT_SAMPLE_FACTORS - Mouse liver tissue-45V Source:Mouse liver | MS2 CE:45V batch=1; RAW_FILE_NAME=Liver-45V #COLLECTION CO:COLLECTION_SUMMARY Faecal samples and liver tissue were collected and immediately stored at -80 °C CO:COLLECTION_SUMMARY for further analysis. CO:SAMPLE_TYPE Mouse feces and liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Mouse liver tissue: Six- to eight-week-old male C57BL/6 mice were fed a regular SP:SAMPLEPREP_SUMMARY standard breeding diet and housed under standard pathogen-free (SPF) conditions. SP:SAMPLEPREP_SUMMARY Faecal samples were collected and immediately stored at -80 °C for further SP:SAMPLEPREP_SUMMARY analysis. After the mice were sacrificed, liver tissue was sampled, immediately SP:SAMPLEPREP_SUMMARY frozen in liquid nitrogen, and then stored at -80 °C. The study was approved by SP:SAMPLEPREP_SUMMARY the Animal Ethics Committee of Saiye Biology (ACU20-A027). Mouse liver tissue SP:SAMPLEPREP_SUMMARY (20 mg) and 600 μL CH3OH/H2O (8:2, vol/vol) solvent were combined in a SP:SAMPLEPREP_SUMMARY centrifuge tube and then homogenized (28 Hz, 60 s and 30 s) in a frozen mixed SP:SAMPLEPREP_SUMMARY ball grinding machine (MM400, Retsch Technology, Han, Germany). The mixture was SP:SAMPLEPREP_SUMMARY centrifuged for 10 min at 15,000 g and 4 °C, 500 μL of supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube for lyophilization, and the residue was SP:SAMPLEPREP_SUMMARY reconstituted with 100 μL of Mix-IS-MeOH.Mouse faeces: A 60 mg sample of mouse SP:SAMPLEPREP_SUMMARY faeces and 600 μL CH3OH/H2O (8:2, vol/vol) solvent were combined in a SP:SAMPLEPREP_SUMMARY centrifuge tube and then homogenized (28 Hz, 60 s and 30 s) in a frozen mixed SP:SAMPLEPREP_SUMMARY ball grinding machine (MM400, Retsch Technology, Han, Germany). The mixture was SP:SAMPLEPREP_SUMMARY centrifuged for 10 min at 15,000 g and 4 °C; then, 500 μL of supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube for lyophilization, and the residue was SP:SAMPLEPREP_SUMMARY reconstituted with 100 μL of Mix-IS-MeOH. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C8 (100 x 2.1mm, 1.7um) CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The spray voltage was 5.5 kV and the source temperature was 550 °C, Curtain MS:MS_COMMENTS gas, gas 1 and gas 2 were set at 35, 55, and 55 psi, respectively. The data was MS:MS_COMMENTS processed by XCMS, MS-DIAL, MZmine 2 and MetEx. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples Mouse faeces-15V Mouse faeces-30V Mouse faeces-45V Mouse liver tissue-15V Mouse liver tissue-30V Mouse liver tissue-45V Factors Source:Mouse feces | MS2 CE:15V Source:Mouse feces | MS2 CE:30V Source:Mouse feces | MS2 CE:45V Source:Mouse liver | MS2 CE:15V Source:Mouse liver | MS2 CE:30V Source:Mouse liver | MS2 CE:45V TRIMETHYLAMINE 44791 48659 49203 68729 67406 63775 Pyrrolidine 36796 32558 34465 8214 8712 9139 BUTANAL 12562 12366 10995 25968 22956 20909 N,N-Dimethylformamide 180802 149529 147958 183693 151574 156729 GLYCINE 986 328 2108 1024 4351 3928 TRIMETHYLAMINE N-OXIDE 572 223 417 2 343 206 2-Aminoethanethiol 802 670 780 2077 2387 314 Dimethyl??sulfoxide 10020 11008 10052 8138 16573 6439 Dimethyl sulfoxide 15069 9131 11997 8690 4756 4326 Pyridine 63441 70892 52347 186181 189785 193720 Pyrimidine 59862 53939 58216 6090 3598 2892 2-Pyrrolidinone; AIF; CE10; CorrDec 36979 24458 25653 3826 4201 8427 2-Methylpyrrolidine 8295 6454 7474 4267 3539 4389 SARCOSINE 39694 41180 38513 122582 131901 130362 beta-Alanine 3371 2413 2469 1111 10666 9875 Aniline 377 1298 2305 2949 38457 38294 Aniline; AIF; CE30; CorrDec 1222 1538 2359 43460 39098 39480 4-Methylpyrimidine 44075 40824 38826 4928 6688 6629 2-HYDROXYPYRIDINE 7821 10260 6932 17257 22607 14395 Ortophosphate 1694 3044 2717 175024 152110 154932 2-Piperidone 80368 64451 71703 2192 4240 3534 5-VALEROLACTONE 319349 279601 299112 2321 4884 4088 Hexylamine 355579 57604 20034 136215 173836 111398 4-AMINOBUTANOIC ACID 14643 13501 13191 52418 66378 66076 CHOLINE 593814 646237 604262 1370325 1354792 1373832 BENZALDEHYDE 37844 7250 30630 4171 182496 175938 Catechol 4 69 165 142 99 352 3-Aminophenol; LC-tDDA; CE10 438 1269 704 277 338 1431 CYTOSINE 9993 7562 12384 5803 5064 8249 URACIL 434884 269593 295050 94028 184580 60905 CREATININE 62 892 482 85 160 179 GAMMA-CAPROLACTONE 1120 859 387 1564 1272 1794 L-Proline 3152 2714 2044 163075 180738 129249 Proline 13148 14735 7202 6082 5586 4420 3-METHYL-2-OXOBUTANOIC ACID 675 817 654 34453 4448 4441 Glycocyamine 3295 6651 6642 15987 14952 6969 INDOLE 3272 14321 2173 138512 24417 123453 Norvaline 17870 15109 13148 141203 132032 126437 BETAINE 45548 34837 41932 48735 95814 84227 Betaine; CE30 16391 53949 34029 66879 52843 76388 Valine 16684 26117 14075 49874 14609 71806 ANTHRANILATE 195 910 402 1694 5550 1144 2-Hydroxybenzonitrile 2498 2893 2511 77772 72120 74315 Threonine 8929 8958 8543 31766 31275 28136 Indoline 14306 11844 12162 21666 20064 20622 PHENYLETHANOLAMINE 2989200 2482436 2352700 765410 13441768 12917381 Benzoic acid 37407 36777 33353 40891 37547 37329 4-hydroxybenzaldehyde 96 53 645 264 0 0 Tyramine 338 1288 1757 142 100 25 Cysteine 172 267 129 77 204 140 2,4,6-Trimethylpyridine 4333 5672 4660 2398 678 414 2,6-Xylidine 5888 3007 1729 4131 2391 1852 Nicotinamide 82872 90200 95486 7110062 6679771 5675765 2-Acetylpyrazine 329660 297712 293042 5893 3473 3723 Picolinic acid 1564 656 1787 335 80 211 NICOTINIC ACID 2516150 2162411 2212184 78536 77366 75933 4-Methoxyaniline 2759 2915 7177 2138 1096 839 Taurine; LC-tDDA; CE40 7201 18321 19428 95690 128728 310601 Taurine; LC-tDDA; CE10 1287 4088 5600 289649 290862 97192 5-Methylcytosine 35000 39281 32679 9732 12972 19126 3-METHYLHISTAMINE 8369 8221 6996 1081 1383 1582 4-Hydroxy-6-methyl-2-pyrone 7871 10034 6614 2624 2136 7804 Maltol 25288 20478 23219 6070 6891 4359 3-HYDROXY-2-METHYL-4-PYRONE 12996 8799 7485 2549 7184 7448 THYMINE 231134 197151 167548 16346 17094 16187 Naphthalene 25295 16160 21120 969 667 704 DL-Coniine 747 836 488 6734 980 1367 Pyroglutamate 46036 37914 43022 216066 204833 203682 5-OXO-D-PROLINE 1338 555 642 4411 2350 3051 PYROGLUTAMIC ACID 827 1719 1790 5836 4338 2607 delta-Aminolevulinic acid 461 210 1101 330 142 815 Quinoline; LC-tDDA; CE30 3477 6038 2952 6271 4639 4378 Indole-3-carbinol 17968 19117 16176 2115 1290 4486 Quinoline; LC-tDDA; CE20 3137 10980 2784 93391 18301 63988 PIPECOLIC ACID 55927 50333 47950 323477 283363 285664 PIPECOLINIC ACID 450103 367561 377718 93736 75790 46138 N-acetyl putrescine 77161 73465 74445 806 629 256 5-HYDROXYINDOLE 2193 2140 1273 738 422 808 CREATINE 76848 92955 82267 614162 568278 564140 2-Methylindole 3032 1844 2331 1300 11403 7567 Isoleucine 9282 8569 7509 5121 75158 59590 Leucine 2401016 1909966 1945767 9228433 8729948 8734075 Aspartate 8953 7420 7386 30404 35076 31721 2-Oxindole; LC-tDDA; CE20 106395 87457 84374 427 6403 6672 2-Oxindole; LC-tDDA; CE10 1645 1570 1061 458 338 347 2-Oxindole; LC-tDDA; CE40 16843 87056 84248 6831 6403 6722 2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 742 126 24 489 174 882 2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 826 146 112 167 401 103 N-METHYLNICOTINAMIDE 48 220 288 74 163 409 2-Benzoxazolinone 2341 602 1440 637 139 171 Adenine 553338 518547 526770 4382 3846 1791 P-OCTOPAMINE 260184 239258 249204 834394 798271 753928 2-Aminoacetophenone 3102 10628 13036 109690 91250 98478 2-PHENYLACETAMIDE 868 808 1908 643 2126 708 Hypoxanthine 2569 775 381 4472 35236 41309 Thionin 3010 2832 2299 40457 8680 7190 P-ANISALDEHYDE 62585 50074 54630 3867 2300 3196 1-METHYLNICOTINAMIDE 72450 69008 62794 3748 1825 3789 4-AMINOBENZOIC ACID 44410 36114 34420 10090 9587 9234 Trigonelline 238967 236190 239047 101290 108227 105747 2-Aminobenzoic acid 620 1798 765 8990 7878 7788 Salicylic acid 509 300 46 253 43 75 3-HYDROXYBENZOIC ACID 12101 11912 11727 1550 1054 731 UROCANATE 304930 244349 266475 32947 13955 34879 Isophorone 35981 28067 28579 199 1359 294 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 169 382 102 27 835 48 Gentisyl alcohol 459 531 338 313 318 57 Methylimidazoleacetic acid; LC-tDDA; CE30 607363 568196 550826 5598 7382 7351 4-Hydroxyquinoline 5893 919 3484 436 7636 7367 4-Methyl-5-thiazoleethanol 1894 3148 5130 1894 1841 1533 2-Naphthylamine 2342 1809 1645 1518 17472 12041 L-beta-Homoleucine 105078 102969 92296 108363 123130 110148 Tripropilamine 232582 158327 162017 234169 217549 239581 2-Naphthalenol 269 357 191 126 599 331 6-Quinolinol 11927 10092 7530 6227 7825 6200 Quinolone 3183334 2799152 2717992 2604 2038 2165 3-Formylindole 5672 6009 7428 450115 81321 391129 2-Hydroxyquinoline 163102 126230 125332 2266 2446 2611 8-Hydroxyquinoline 96565 74898 76846 569 821 143 4-Acetamidobutyric acid 5532 4776 1240 798 913 1047 4-GUANIDINOBUTANOATE 6486 1566 1519 32481 8822 8132 DEOXYCARNITINE 195684 188271 179440 38202 34142 43544 L-beta-Homoisoleucine 2676 2130 1390 11449 9404 8978 Spermidine 68436 52987 56978 18837 22604 17420 Coumaric acid (isomer of 189, 194) 252 262 163 373 518 149 COUMARIN 56747 42997 44126 188302 175978 169836 Glutamine 13062 11248 12476 27517 19837 80911 L-Glutamine 441 1744 1028 1504 899 3008 Methyl trans-styryl ketone 671 680 1142 1400 274 1151 Lysine; LC-tDDA; CE40 63554 46114 94465 331086 312048 286260 Lysine 28091 18894 22404 765 1128 1496 Glutamic acid 232172 241522 250307 1091805 1088067 1125520 L-Glutamic acid 53 71 94 933 1780 823 Glutamate 56707 50281 50880 336657 281204 263333 Phthalic acid 55472 56958 56332 62077 45680 40343 CINNAMIC ACID 92207 65128 66415 605 323 818 CARVONE 6617 2713 1423 117 410 310 Methionine 833 471 536 47 133 72 PYRIDOXAL 305 1192 1469 688 166 481 Divarinol 1488 2174 1470 129 309 65 Thymol 15716 13102 12214 2127 1829 1947 Guanine 183801 168824 176690 3787 4292 4167 Acenapthylene 4107 1325 699 500 447 431 Acetaminophen 5737 4888 16953 5846 4107 3997 4-ACETAMIDOPHENOL 6228 3694 5512 135 354 1547 Xanthine 122097 90674 89989 86706 95053 82332 4-HYDROXYPHENYL ACETIC ACID 12302 10358 9683 403 171 300 Nudifloramide; LC-tDDA; CE20 70135 57116 51816 79603 78830 71112 10-HYDROXYDECANOATE 13668 11219 10171 2176 1228 1783 5-AMINOLEVULINIC ACID 41507 35735 33387 413 911 88 Histidine 23435 13947 15810 176 883 654 L-Histidine 19854 6906 19390 531166 523884 457226 1,5-Naphthalenediamine 21483 17005 17552 230414 205309 192822 6-methoxyquinoline 33395 21105 29529 20041 19357 18660 INDOLEACETALDEHYDE 1620 1726 1058 1180 958 1412 N-Isovalerylglycine 1569 510 550 8275 7306 7267 ISOVALERYLGLYCINE 4842 3436 3557 2401 5564 7038 2-Aminocaprylic acid; LC-tDDA; CE20 72 583 0 14 249 3 5-Aminovaleric acid betaine 1603042 1597288 1584659 192856 162319 163547 4-Methylcoumarin 257 583 741 188 386 250 Tryptamine 9830 6947 6526 1132 1183 1632 N6-Methyl-lysine; AIF; CE0; CorrDec 15392 11966 13581 2687 1420 2674 2,8-Quinolinediol; AIF; CE10; CorrDec 2150 3088 2034 230 504 478 2,8-Quinolinediol 5315532 4036717 4539674 2613 2878 2479 1H-indole-3-carboxylic acid 453 3453 5718 1727 2139 1884 Glutamic acid gamma methyl ester 3149 13514 15313 10453 5042 7046 INDOLE-3-ETHANOL 42448 28243 29825 1181 764 55 CARNITINE 135266 142566 133067 1423550 1306822 1310615 1,6-ANHYDRO-B-GLUCOSE 9522 9247 9260 140776 120677 129013 Valerophenone 297 477 1392 12832 8869 10448 Nicotine 36840 37904 50674 17552 16318 10026 N-Acetyl-cysteine; LC-tDDA; CE10 10 150 11 7 8 114 N-Acetyl-cysteine; LC-tDDA; CE20 196 280 115 320 429 552 PHENYLALANINE 4096 1066 2068 2368 2078 1930 N-(2-Phenylethyl)acetamide 26304 19866 18706 153 230 45 Ethylparaben 169537 134550 151711 3910 3994 597 (S)-(-)-Perillic acid 68701 54645 57386 7285 5924 6177 7-Methylguanine; LC-tDDA; CE20 14217 13470 33931 18424 17710 17632 O6-MeG 21998 15341 13946 39070 41838 56976 L-Phenylalanine 8742 5613 5134 10831 9593 9337 1-Methylxanthine 1188 2412 2958 1061 475 0 Paeonol 4598 4021 3755 267 260 296 Uric acid 26799 11760 19843 3459 3328 3123 Pyridoxamine 21940 24290 15261 27345 24325 25981 3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec 595 243 202 589 755 769 PYRIDOXINE 47400 42538 45387 9993 10311 9176 3-Methylhistidine 14055 10670 14299 10898 12989 20852 IS_PHENYLALANINE-2,3,4,5,6-D5 55368 25789 293818 5816 274685 287601 Gabapentin 235 194 166 457 125 99 Suberic acid 29916 29928 22938 66268 57144 61594 Quinaldic acid 1381 2084 853 227 14 37 2-QUINOLINECARBOXYLIC ACID 644784 514122 516625 819 330 412 4-Quinolinecarboxylic acid 14421 9172 8452 1616 1726 796 HEXANOYLGLYCINE 62 61 116 9759 9046 8691 N-Acetyl-leucine; LC-tDDA; CE20 2743 1745 2607 1919 1489 1148 L-Arginine 111012 95151 94803 9692 9339 8637 N6,N6-dimethyllysine 1692 4138 2853 4103 1480 2458 N-ACETYL-ASPARTIC ACID 3032 2232 1971 545 249 699 5-methoxyindole-3-carbaldehyde 3007 1201 1778 182 832 800 INDOLEACETIC ACID 48455 46148 41844 1197 1492 1033 trans-Ferulic acid; [M+H-H2O]+ 775 847 740 2797 2837 2130 FERULATE 40938 38073 33811 1247 61 71 Cotinine 5020 3990 5847 277 657 303 Alliin; LC-tDDA; CE20 3427 2104 1958 1260 0 62 DEP_178.1226_15.3 4293 4682 4035 1700 3077 2392 Cysteinylglycine 2494 3980 13061 283754 217797 208663 4-(Dimethylamino)phenylthiocyanate 9452 5486 5450 8901 7864 8604 Coniferaldehyde 15353 12311 13140 2432 971 1099 Hippuric acid 1446 1209 1455 1276 1013 1733 HIPPURATE 439 764 332 6442 4885 4086 D-(+)-Glucosamine 3881 2910 3005 573 226 694 N7-Et-G 328 1309 968 59300 6086 6910 Phenacetin 53573 36944 45590 958 898 907 D-beta-Homophenylalanine 12839 8746 11069 16409 15154 13134 NICOTINURIC ACID 557 140 123 268 706 1096 PARAXANTHINE 452 774 660 693 333 207 THEOBROMINE 613 175 1963 269 18 52 Tyrosine 2187 6645 5827 267 2871 165 Etilefrine 80 239 88 16437 15494 13710 HYDROXYPHENYLLACTIC ACID 26444 21059 26925 1091 965 992 4-Pyridoxic acid 111830 97913 93310 60783 55303 58633 Phosphorylcholine; LC-tDDA; CE10 314 772 4 1865 2583 2711 Phosphorylcholine; LC-tDDA; CE20 177 106 842 245 56 169 Phosphorylcholine; LC-tDDA; CE40 141 137 199 2697 1634 2078 O-Phosphocholine 254 1264 793 6394 6178 6118 gamma-Undecalactone 30882 26615 22762 33964 28703 23255 Ecgonine 37614 35713 34880 94754 85001 97733 Tributylamine 79910 54256 54149 59409 50038 55343 Atrazine-desethyl 822 2004 1163 8356 5115 5882 Deethylatrazine 2172 1394 1375 3112 4559 2388 METHYL INDOLE-3-ACETATE 34197 27586 15736 21914 384955 254351 N8-Acetylspermidine 143772 136536 119872 1855 1439 6549 Azelaic acid 9970 6848 7626 109 196 358 Glycylleucine 35143 27689 28789 24614 21191 21480 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 23927 21468 17112 56291 59785 53112 Kynurenic acid 25468 19411 17592 1712 26945 22098 N-Acetylglutamic acid 18498 12472 15298 13031 13092 11546 INDOLEPROPIONIC ACID 8190 6671 7035 765 735 257 1-(4-Methoxyphenyl)-1-pentene-3-one 4788 1260 980 452 78 193 5-Hydroxyindole-3-acetic acid 15424 13292 13801 12973 12740 11914 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 1622552 1240119 1227053 946 304 463 5-Hydroxyindoleacetic acid 3278 3071 3068 12739 1542 1337 Diethyltoluamide 5987 5604 6363 2122 1105 1619 DEET 10750 8321 10293 384 887 1034 Phenylacetylglycine; LC-tDDA; CE10 7828 8470 6597 6978 6009 7660 m-Cumenyl methylcarbamate 5825 11619 5247 2159 300 1761 4-Hexyloxyaniline 11952 8874 8514 36 292 259 FERULIC ACID 83743 62245 69234 613 401 315 4-Aminohippuric acid; AIF; CE0; MS2Dec 493 1016 635 65 619 155 CAFFEINE 450 737 1146 413 310 263 4-Hexylresorcinol 937 944 984 2125 1033 584 o-Hydroxyhippuric acid 349 41 243 15 20 22 4-Hydroxyhippuric acid 495 268 198 84 9 76 Methyltyrosinate 1969 1062 1712 2725 438 722 1,7-Dimethyluric acid 964 1024 761 17 324 120 ortho-Chlorophenylpiperazine 997 486 788 332 8 0 Xanthoxylin 685 335 431 495 216 575 Loliolide 25215 22394 21313 14571 12564 13219 NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 2078 1373 991 1045 1254 1010 3,4-Dihydroxy-L-phenylalanine 69425 69532 68688 48 602 615 Azacyclotridecan-2-one 7677 10667 9307 4748 2926 6295 gamma-Dodecalactone 30138 22505 24763 60635 51424 47759 Ecgonine-methyl-ester (EME) 476 1077 366 475 734 599 Thiabendazole 354 270 100 100 216 243 PSICOSE 306214 102818 295598 1301089 1202482 1278735 Vasicinone 7706 10028 9999 2607 3382 2354 NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 51522 47105 52904 511 909 853 Leucyl-Alanine; LC-tDDA; CE40 20278 15483 13766 8233 7441 6724 Spermine 3491 3744 2912 13254 11824 5146 Acetylcarnitine 69342 67804 70053 27192 25686 28233 L-Tryptophan 11867 8451 5765 3835 116911 78766 Tryptophan 12799 11709 13957 5609 8823 7704 Xanthurenic acid 3478 1786 2321 191 125 444 INDOLELACTIC ACID 9040 9624 6756 5697 7825 7774 N-(CINNAMOYL)GLYCINE 266 1349 300 2743 2822 3707 Dehydrosalsolidine 27683 28439 24658 210 72 176 Ibuprofen 17025 12303 15468 557 318 266 2,6-di-tert-Butylphenol 17141 13677 18623 4213 3360 3934 N-Acetylphenylalanine 5647 3419 4386 8731 7893 7355 Kynurenine 12390 11439 10032 5089 254410 247838 Pilocarpine 31154 24018 23105 944 882 738 IS_TRYPTOPHAN-2,4,5,6,7-D5 1046743 846872 837282 1143831 1004177 981377 Cyclo(Leu-Pro) 3350 3216 2518 586 781 569 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol 36820 37587 34942 36 44 66 Propionyl-carnitine 43264 31849 28351 41053 39949 29459 Ethoxyquin 260 229 54 313 56 656 N-Acetyl-5-hydroxytryptamine 1355 1000 1269 2593 2044 3268 Serylleucine 25662 18972 17598 642 506 908 Pterosin B 633 855 414 190 128 33 4,6-Di-tert-butyl-m-cresol 8658 5821 7910 3855 3296 3431 4-Nonylphenol 14065 14967 17224 10958 7370 7357 Pantothenate 21651 11756 20136 352 48908 45330 Diethyl-phthalate 1436 1060 1222 1534 1415 1338 Mono-iso-butyl phthalate 8873 7258 7825 8806 8502 11391 N-Acetyl-tyrosine; LC-tDDA; CE20 6573 4907 1396 183 3510 4232 4-Hydroxybenzoylcholine 23321 26885 30190 23129 19471 20768 2-Hydroxychalcone 71723 57302 53559 53 77 61 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 2454 597 531 979 648 287 Dicyclohexylurea 3017 2165 1078 2758 2096 1251 Urolithin A 0 285 283 0 17 67 Dodecanedioic acid 10753 8103 5366 8678 6057 4899 Ergothioneine; LC-tDDA; CE30 18432 13543 22437 350613 337245 362383 N,N-Dimethyldodecylamine N-oxide 15406 12859 16257 16583 13351 16326 Lauryldimethylamine Oxide 15815 1205 1908 2195 549 1086 Naproxen 488 0 400 470 0 641 7-Diethylamino-4-methylcoumarin 19701 11443 10800 0 4 269 Isobutyryl-carnitine; LC-tDDA; CE10 3079 9898 3140 4151 671 1119 Butyryl-carnitine; AIF; CE10; CorrDec 3925 2502 2844 18837 11486 11796 Threonylleucine (isomer of 809, 926) 29688 26253 23344 2007 2359 2253 (+)-Costunolide 2258 2193 1621 8748 7202 7278 Pterosin G 4163 3690 1943 412 200 569 Walleminone 289045 232222 239237 73 748 663 Dropropizine 278059 242744 220639 253 213 77 5-hydroxyculmorin 1014 595 817 436 524 412 Velvione 16707 20291 18202 8870 8888 11047 Ketamine 505 234 96 282 58 62 Mefenamic acid 21 184 0 374 352 335 Dihydrobiopterin 13467 9765 10834 33835 28966 20624 Albuterol 418 438 502 120 144 156 dimethyl(tetradecyl)amine 10691 9062 8573 3645 6404 7565 dioctylamine 0 0 211 66 10 52 7,8-dimethylalloxazine (lumichrome) 312344 266089 247998 32594 32449 32781 Thymidine; LC-tDDA; CE30 40221 32188 24979 1319 738 581 Equol 190 1127 324 1567 1640 1681 N-ACETYLGALACTOSAMINE 145531 155210 139409 39317 35252 35165 N-lauroylethanolamine 3091 3546 3124 4352 3367 3145 Biotin 21823 16944 18352 2942 2696 2413 Leucyl-leucine; LC-tDDA; CE40 28803 21720 22487 8246 7046 5117 Leucyl-leucine; LC-tDDA; CE30 48871 36891 33454 4090 4412 4386 Valeryl-carnitine; AIF; CE10; CorrDec 10219 7759 7480 77330 73123 65982 Indole-3-acetyl-L-alanine 135 191 255 564 482 478 N-Acetyl-tryptophan; LC-tDDA; CE40 5551 4986 4649 3334 2810 2700 Atractylenolide III 1428 1279 629 153 278 97 Tryptophan betaine 9013 5260 6299 405 381 19 Meperidine 53890 36193 38423 41 97 27 Pterosin A 16459 14115 14612 2 269 462 4,4'-Sulfonyldiphenol 0 8 5 81 1 0 Lidocaine-N-Oxide 108807 91882 86284 23 33 27 2-Deoxyadenosine; LC-tDDA; CE10 80617 78382 94169 730 306 34 6-Methylflavonol 63012 52746 54491 162 99 0 Phenytoin 115 40 66 27 8 16 NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 295 181 719 107 322 320 Anabasamine 31063 9336 7273 1525 592 256 1-Dodecyl-2-pyrrolidinone 13 81 9 299 3776 97 Daidzein 206137 220444 210257 25064 25042 22524 Liquiritigenin 124294 114611 113087 1419 1575 1255 1,4-Chrysenequinone 2060 2661 2070 1743 22263 16351 SN-GLYCERO-3-PHOSPHOCHOLINE 57285 54306 54501 252046 217388 231206 Lauric isopropanolamide 40387 31705 33362 38 21 437 dibutyladipate 7669 8031 10516 5468 6479 4129 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin 18249 13657 14421 61203 52184 56087 Hexanoyl-L-Carnitine 340 115 146 17 76 247 Hexanoyl-carnitine; AIF; CE30; CorrDec 2419 1619 1750 1937 1849 1733 ALPHA-D-GLUCOSE 1-PHOSPHATE 343 1248 360 108383 86330 102279 Diaveridine 2006 873 2204 580 931 1062 gamma-Glutamylleucine 112387 85706 88091 25646 22708 21670 Flumequine 21298 14376 14180 1592 993 386 Tramadol 125 438 388 66 0 0 2',2'-Difluoro-2'-deoxyuridine 1930 1340 1580 581 688 644 THIAMINE 46791 49963 53642 29628 41333 30621 Phenylacetylglutamine 1974 1070 626 455 1542 133 Magnolol 23150 16295 17783 531 122 258 Caffeoylcholine 3288 2122 2646 4282 3087 3327 Formononetin 17828 19597 21119 2095 2351 2622 Atenolol 3331 3408 5520 15 177 415 Tri-N-butyl phosphate 478 87 185 196 265 301 Adenosine 237880 225206 234714 24965 21235 13501 Atenolol acid 6258 2972 6472 171 62 64 Inosine 206177 201173 204074 381346 358583 361551 N-Acetylcarnosine 14368 11984 11859 559 2261 1517 Estrone 45642 37042 35507 1180 91 105 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 478777 383495 429623 237 54 506 h_60_epimethendiol 7758 1029 1294 192518 151230 139955 Genistein 59927 54792 51797 3894 4922 2988 Nordiazepam 97 66 97 134 42 55 17beta-Trenbolone 840039 1275764 259382 426 681 762 Estriol 3103 420 1355 0 171 353 Citrinin 18538 17227 11068 787 435 260 5,6-Benzoflavone 258 555 377 385 230 575 Galaxolidone 27962 21029 16855 47 56 160 Sclareol 102424 80687 82820 12400 10663 11837 Lauryldiethanolamine 95031 80369 99693 99489 82888 85857 Flufenacet ESA 71857 67298 62434 104 115 62 MMV688469 3581 2626 2217 21417 16187 18500 Glutaryl-carnitine; AIF; CE10; MS2Dec 21143 5711 18455 16152 8777 11674 Glutaryl-carnitine; AIF; CE30; CorrDec 30484 28931 27269 444240 397554 420261 FA 18:3+1O 489696 283130 271892 4296 3330 5864 y-Linolenic acid 59871 51837 43854 45514 43033 42776 Triphenylphosphine oxide 1847 659 1150 1407 977 4643 Di-n-butyl phthalate 33510 29395 31105 18202 19367 22241 Diisobutyl phthalate 10349 4786 22131 8304 2248 6932 Dibutylphthalate 53607 69827 43933 80915 17803 88686 LINOLENIC ACID 86555 63755 57589 26331 229511 22429 Feruloylcholine 3885 1679 2078 461 339 186 ASP-PHE 6881 4362 4319 872 1120 1208 Enterolactone 76584 77492 72425 1118 815 785 Linoleic acid 241554 196697 215284 9233 11130 9670 N6-Me-Adenosine 5361 5519 21449 70 1058 4792 Oleamide 6125 33153 5958 5241 24313 26293 Laurocapram 38593 33696 35061 32052 25415 26843 Dodemorph 416615 370961 371401 657331 576942 556008 Hexaethylene glycol 43854 39681 38500 74770 71011 65277 ELAIDIC ACID 33957 25223 27766 71709 63295 20491 Guanosine 200827 187747 198771 26294 27458 26946 Stearamide 642 945 981 704 809 735 Glycitein 187244 163959 182651 10731 9658 8781 Diazepam 373 47 31 29 10 53 Acacetin 19635 14542 19209 164 102 135 Xanthosine 42182 35477 34956 384817 332779 333538 NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based on: CCMSLIB00000846288] 317 889 876 29558 26626 26198 GLYCEROL-MYRISTATE 24224 15400 14851 0 0 0 N-Acetylcytidine 4878 3416 4027 184 3854 370 Piperine 616 311 52 2 99 2 Morphine 23096 17381 15795 100 249 352 Octenoyl-carnitine; LC-tDDA; CE10 10139 6962 7399 65 75 2 Pentadecanoyl Ethanolamide 386500 335124 335264 453 340 9 C17_Sphingosine 15964 11352 11010 16364 16358 15246 (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 2225 491 386 27 125 9 4-Androstene-3,17-dione 4580 4327 4282 725 234 523 NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 62661 56142 48601 398877 275168 227525 h_52_drostanolone-m 5457 4157 3337 430471 346050 378562 C.I. Basic Red 9 1036 549 837 168 0 20 OCTANOYLCARNITINE 737 276 543 47 23 24 Lauryl diethanolamide 18609 16544 17197 8007 9442 9055 Sphinganine (C17 base) 121310 89185 57286 38 81 119 OPHTHALMIC ACID 41078 32773 29082 88763 91984 78985 Benzoylecgonine 63487 76033 67043 33312 22591 24018 Adipoyl-carnitine; LC-tDDA; CE10 3478 2262 945 157 157 146 Adipoyl-carnitine; LC-tDDA; CE20 8672 9119 10099 47714 621843 634336 Adipoyl-carnitine; LC-tDDA; CE40 2948 2426 5597 14323 6984 7989 ANDROSTERONE 1956 1248 513 256 271 60 FA 18:2+O 51638 33695 83744 428 634 897 9-HOTrE 54083 44318 44406 645 645 727 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 127338 98096 108238 1313 964 974 N-Acetylmuramic Acid 67958 62306 61378 2592 841 2251 NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 936 2112 370 22 168 84 OCP_295.0845_17.0 447 551 258 51 51 365 Troxipide 309760 274348 271209 3692 3465 3313 [6]-Gingerol 615 715 422 699 547 349 9-HODE 70134 63557 65314 545 960 733 13-OxoODE 400368 339549 280163 4281 4609 4536 Dothiepin 1679 1972 1309 42 139 28 Disulfiram 3982 1468 4085 191 2355 2519 4-(2,5-Diethoxy-4-nitrophenyl)morpholine 7428 5866 5672 417 44 42 Norethindrone 113519 86107 97058 224 98 48 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 381055 341506 322799 58 122 85 5-S-Methylthioadenosine; LC-tDDA; CE30 1813 1499 1858 15255 1459 1586 Methylthioadenosine 11241 9873 9234 1475 12899 12823 5-OHMe-Ur 11776 10129 12474 24590 24812 15380 N1-Methylguanosine; LC-tDDA; CE40 20338 17230 20688 20865 16325 17201 Roquefortine A 41284 30605 30587 204 143 130 9(10)-EpOME-[d4] 48618 38073 59698 1847 845 1465 12(13)-EpOME-[d4] 77788 73835 71410 165 19 653 Lycopsamine 477 991 681 326 567 337 D-sphingosine 26675 14507 29301 21851 8878 9116 DErySphingosine 8810 8694 15792 23382 46419 42737 Chrysoeriol 13241 11363 10542 253 504 51 Nordihydroguaiaretic acid 4314 3894 10918 1663 3277 13886 Trachelanthine 1231 1646 1399 85 44 218 SPHINGANINE 26144 23297 14792 6876 8865 8777 2,2'-(Tetradecylimino)diethanol 1422 748 584 710 211 812 17-Methyltestosterone 22910 23324 16545 334515 307816 297476 Methyltestosterone 366886 276130 279207 640421 601014 523419 NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match] 19851 15231 11560 40973 34806 29772 h_128_methyl_1_testosterone 22 81 88 206 105 95 Fenpropimorph 1721 2500 1299 1941 2287 2535 N-Acetyl-Asp-Glu 7166 11321 10305 1861 1394 1666 (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 59395 54653 57086 84817 92423 49614 Epigallocatechin 6814 20197 21693 1714728 1711821 2039886 NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 1310 2856 610 2652 1694 1733 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- 304808 232345 292906 612955 562050 438506 Glutathione (reduced) 8739 23405 18308 6568902 4927672 5378898 Nadolol 7525 6218 5942 1025 629 1046 gamma-Glutamyltyrosine 3705 3320 3547 19605 3639 17088 alpha-Glutamyl-Tyrosine 23846 21624 16821 18926 17559 17193 N2_N2-Dimethylguanosine 19507 15572 15227 39170 6397 5055 N2,N2-Dimethylguanosine 20612 16436 15930 2770 35495 21766 N,N-Dimethylguanosine; LC-tDDA; CE40 1921 947 840 2651 2378 2543 Benzyl-butyl-phthalate 2376 5927 1877 6859 4076 5261 Phenylalanylphenylalanine; LC-tDDA; CE40 9586 4464 5043 145 1560 1514 Heptadecanoyl Ethanolamide 28574 21058 21916 17929 15845 13436 Intermedine N-oxide 882 923 828 14108 11815 11489 DECANOYLCARNITINE 5730 1726 4874 13 28 0 Dehydrophytosphingosine (not validated, isomer of 1679) 27759 20989 22678 860 622 452 NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435] 1538 2169 2876 2696 3509 980 Zearalenone 47 102 307 52 30 155 Traversianal 9883 7542 4387 97783 80905 77781 h_315_oxymetholone_m2 40884 39879 36059 432917 368394 390976 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 1148 542 907 88 245 31 Phytosphingosine (not validated, isomer of 1696) 127 84 259 153 1428 365 D-ribo-Phytosphingosine 624103 452614 491364 23917 21823 22981 Exemestane 57221 43943 45122 466 70 259 Decanoyl-L-carnitine D3 2298860 2197844 2133852 2414821 2298410 2159768 alpha-Linolenoyl Ethanolamide 94975 77176 83198 1833 3019 3030 Bis(2-ethylhexyl)phosphate 0 973 332 290 1054 0 Linoleoyl Ethanolamide 2348240 1782811 1879816 99443 100719 99421 SSR180711 317 104 332 78 424 268 Citalopram 2522 1181 929 108 59 64 Heneicosanoic acid 15490 7835 12283 0 0 303 N-Oleoylethanolamine 1251683 1127320 1059885 150031 135527 142099 Triphenyl phosphate (TPP) 4118 8943 8786 4932 4118 3933 Acetaminophen glucuronide 704 565 1394 213 643 898 NALOXONE 34352 29002 29999 122 169 51 Trilostane 19543 14027 14687 126 50 116 Stearoyl Ethanolamide 1317756 1051555 1150628 551534 461472 403120 Docosahexaenoic acid 554344 408825 505195 2740440 2212381 2575293 Sinomenine 445 1457 1723 35 19 33 Heliotrine N-oxide 2841 2072 3415 2701 2533 3222 Tricin 47288 50382 44132 9 511 217 Ceratodictyol 109036 88444 102751 304 38 257 MMV028694 889 652 492 4 102 1 NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol 86155 60563 55805 179984 144478 168746 Seneciphylline 17943 15321 17240 1404 9052 559 N6-Isopentenyladenosine 13338 13714 11374 36859 37618 34272 Erucamide 2150099 2326980 1998594 2518586 2268540 2199234 lithocholic acid 149041 134365 129373 241 512 0 Naltrexone 1156 1403 408 334 5 132 NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 19079 9228 14398 195 0 282 NCGC00169595-03_C20H32O3_[(2R,5R,8a'S)-2',5,5',5',8a'-Pentamethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acid 4453 2026 1928 16686 14732 12339 Lauramidopropyl betaine 46054 34143 34129 60134 46473 45938 Dibucaine 4498 1021 1701 332 147 294 LAUROYLCARNITINE 4418 4082 3556 362 493 581 Corticosterone 5606 803 752 32572 30351 25952 DodeDecanoyl-L-carnitine D3 14099 13370 13317 11804 10703 11246 Adenosine 5'-monophosphate 5009 6146 6859 100781 59332 76831 Adenosine monophosphate (AMP) 1096 1378 1593 37802 444030 422069 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 257836 215521 222746 4708 5007 3875 Arachidonoyl Ethanolamide 187336 143958 161819 31549 32952 33464 Imidocarb 6657 4202 4090 6960 5602 6590 AM580 41303 39023 41706 565 486 666 Oleyl sarcosine 19323 15495 18623 112085 93249 90710 Cholic acid 1719946 1513026 1566398 664061 671478 664510 (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2278894 1886664 2019018 2457 1188 2129 DEOXYCHOLATE 924361 812514 804732 135128 111294 116124 URSODEOXYCHOLATE 20738 15526 16114 134337 124172 105518 Monoolein 81130 51798 58838 8330 5435 4470 1-OLEOYL-RAC-GLYCEROL 31887 22099 18344 2257 2010 2956 ??-Gentiobiose 23625 88112 88625 82210 67220 76776 LACTULOSE 82553 27314 83359 138102 132295 134984 Cortisone 8263 2650 3091 99 233 261 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 5496 23329 21722 197 154 1311 2-methoxy-4-pentadecylbenzoic acid 18952 17113 15655 248 439 59 TREHALOSE 558171 583880 531474 1164071 1169367 1206481 NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 8695 2163 3980 629 363 389 THE 2738 2846 1885 2 90 81 Dehydrocorydaline 12569 11676 10824 249 100 105 Cholesterol 451 83 718 358 199 1414 (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 186157 144583 166351 12034 11755 11670 (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 578603 471076 474592 1868 742 2744 Myristamidopropyl betaine 12827 9736 11096 14364 13749 12088 Trazodone 836 1933 968 167 8 95 Crystal violet 182514 145938 144039 460 256 464 Myristoyl-carnitine; LC-tDDA; CE30 118450 83836 90086 37349 33239 29558 Myristoyl-carnitine; LC-tDDA; CE20 5757 3354 2490 1889 1160 910 (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 3503807 2774400 2970539 4667 4471 3660 (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 73860 68535 112938 14691 9536 15368 hyocholic acid 9538512 9001926 8765993 464160 461108 445873 (R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1393672 2108441 1530460 617536 561434 571145 CHOLATE 86161 67767 70476 934 519 456 (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4361265 3609011 3763632 4250 4242 4011 Hetisine 29993 25552 22570 14517 12606 14455 Hydroxyzine 1800 4562 2771 196 229 0 3-Ketocholanic Acid 100391 84823 98788 12856 8215 8660 deoxycholic acid 846100 673119 670172 11114 10198 10480 PharmaGSID_48507 3232 5684 4740 2440 1700 1836 RIBOFLAVIN 122956 93491 102760 667388 514332 513169 NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid 1271 3545 439 0 111 0 6-beta-Hydroxycortisol 7861 5191 3408 268 357 36 MAG 47335 39338 39652 29030 19403 18388 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 58975 49178 49455 41 0 6 NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 2045 830 2988 712 478 484 Isorhynchophylline 2215 2504 1369 1786 1653 1390 Cholest-4,6-Dien-3-One 3063 2786 4890 1639 1667 1413 N6-Succinyladenosine; AIF; CE30; MS2Dec 5804 2736 2964 658 768411 692279 N6-Succinyladenosine; AIF; CE0; MS2Dec 9526 5423 7698 769194 143363 147429 Quetiapine 2796 1981 3165 63 51 15 S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 12896 9642 11349 171271 159261 150394 S-Adenosylhomocysteine (SAH) 4175 1645 2033 90299 46945 75233 Resibufogenin 70278 56574 58004 11 103 82 4-Cholesten-3-one 1238520 884091 1043584 4457 4948 5002 (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 14195 10092 11671 95746 66883 76980 Buspirone 9430 10347 6185 542 370 716 methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 2418 3662 5171 63033 52569 51132 Cetirizine 241 151 241 15 7 0 (R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 217808 191712 180494 2781 2676 2652 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 319130 252852 280885 2477 2112 628 3?-Hydroxy-12 Ketolithocholic Acid 588969 1229900 1123142 1674 1681 1681 Dioctyl Phthalate 5707 7134 6351 1341 2151 3079 3?-Hydroxy-7 Ketolithocholic Acid 3894002 3397260 3293550 88337 87069 74811 (4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2000969 1871779 1875168 102013 100000 96862 (R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1442962 1277842 1211565 91962 95331 92352 (4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 56438 50149 57001 558 1861 1438 (4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5577006 5250905 5122796 2707962 2702514 2698779 (4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3924978 3475548 3547088 2217 1770 2132 Trospium 5182 1499 2014 15 21 48 dG-C8-4-CA 152 804 472 72143 57772 51812 Octaethylene glycol 23545 11023 11504 6385 7063 6118 N-Oleyl-Leucine 72550 57962 71121 866 185 88 Ethylrhoeagenine 1266 1958 1668 1704 1093 1140 S-(5'-Adenosyl)-L-methionine 3198 983 2517 5786 7785 6540 Tri(butoxyethyl) phosphate 35955 28905 23850 79722 65880 65861 Tri(butoxyethyl)phosphate 3881 1080 2693 1727 1330 2230 Palmitoyl-carnitine; LC-tDDA; CE20 5231 5743 3833 9143 13269 8571 NCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365] 1210 1242 57 0 875 0 7-Oxocholesterol 58505 53591 51175 6424 5240 4783 Acetyl tributyl citrate 198953 196171 192936 158338 133490 139449 5-Cholesten-3-beta-7-alpha-diol 105758 56222 59525 98787 135498 189061 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 50379 38228 40235 212829 184552 169606 5?-CHOLANIC ACID-3?-OL-6_7-DIONE 96391 86730 77126 233 159 800 methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 11266 6826 8481 354107 290706 319833 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1443695 1168711 1187850 414737 382085 381874 MMV688990 4664 2017 2760 7836 6619 6704 NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 10316 15871 14943 11839 10050 8645 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 249247 209018 229297 13271 13603 15185 (R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 147908 157848 183262 12506 7158 11686 STIGMASTA-4,22-DIEN-3-ONE 602701 494344 443999 348 0 564 N6-Threonylcarbamoyladenosine 16288 14549 15495 4678 51701 49988 2-acetoxy-4-pentadecylbenzoic acid 932 2161 304 294 58 100 delta4-Dafachronic acid 71420 60803 69543 1592 555 348 GLYCOCHENODEOXYCHOLATE 30292 12814 27197 377 298 1653 glycoursodeoxycholic acid 12873 16682 16069 233 287 829 Solasodin 5079 1251 1415 503 536 520 7-Hydroxymitragynine 591398 503160 519560 67 11 39 Tentoxin 217 328 166 50 77 155 Diosgenin 75612 34559 53313 1696 1143 1622 (3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 151087 118938 122389 322887 263618 285127 Linoleyl-carnitine; LC-tDDA; CE20 3473 4240 4074 8621 10660 6967 Linoleyl-carnitine; AIF; CE30; CorrDec 11880 9269 11298 1638 809 1532 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 9421 8947 10770 13186 9960 8362 URSOCHOLIC ACID 37214 32881 30382 2598 2672 1906 Oleoyl-carnitine; LC-tDDA; CE20 5832 6887 6262 2396 1928 940 Adenosine_Diphosphate 521 702 225 1395 4448 1979 Stearoyl-carnitine; LC-tDDA; CE20 337446 267075 252530 114756 115018 104287 N-Oleoyl-Phenylalanine 122497 87374 98122 101782 86386 85047 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 1174 2 71 58 10 86 NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 90 1665 1629 15 1212 3234 Bufalin 5877 3678 5016 2382 679 1466 isochromophilone VI 574 473 2405 18987 1277 1784 Glycolithocholic acid 733 1034 1435 391 179 348 Bis[2-(2-butoxyethoxy)ethyl] hexandioate 2480 743 770 0 0 10 Nonaethylene glycol 19432 5975 7340 4742 4697 4352 4-OHE2-1-N7Gua 48320 46552 48470 1212 531 524 Daidzin 178 105 208 2596 29272 27874 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 1033 1538 2168 54 93 86 Oleanane -4H, + 2O 396317 313442 307765 0 21 321 Folic acid 739 356 608 13948 8534 12863 Baicalin 1254 1591 1635 1063 628 643 Luteolin-7-O-glucoside 49 40 3 0 55 50 GLYCOCHENODEOXYCHOLIC ACID 4046 5699 3190 352 321 616 Arachidonoyl-carnitine; LC-tDDA; CE30 53754 40737 41186 385890 258135 303422 Glycodeoxycholic acid 30473 26427 28239 1785 1415 996 Glycochenodeoxycholic acid; LC-tDDA; CE40 17173 15544 18726 763 843 328 Glycochenodeoxycholic acid; LC-tDDA; CE20 7182 5867 6217 199 271 266 NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl- 20146 15428 16338 6840 6562 5964 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 743437 584033 547698 425251 338169 369317 oroxindin 812 2029 628 784 529 294 Morphine_3_Glucuronide 2428 1804 246 102447 3681 4913 taurocholic acid 84102 66663 70579 874963 804353 741741 taurohyodeoxycholic acid 45592 37391 31126 186145 190363 185107 Glycocholic Acid 13771 26600 21248 1931 1523 843 Glycohyocholic acid 13868 11311 10552 2 3 10 (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 588446 459282 466691 5713 3838 5225 alpha-TOCHOPHERYL ACETATE 1461446 1565132 1631636 644 1210 3874 Raloxifene 2315 2297 873 32508 28936 24170 LPE 18:3 3145 3025 2016 5584 3404 5055 LPE 18:2 1791345 1503997 1514710 5856273 5230223 4817736 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 2486986 2010850 2171102 1493792 1256927 1218458 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 365071 278553 293247 1287405 1113156 1130837 LPE 18:1 676259 521290 557709 770236 686774 685350 Decaethylene glycol 14546 10456 12057 4592 3495 3517 tauroursodeoxycholic acid 30443 33641 32722 179644 141423 158231 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 136400 37532 45605 1365 678 1338 NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083] 106818 84958 74489 2625 2644 2794 PC(16:0/0:0) 3267 2491 531 16436 2849 3716 LPC 16:0 1284142 941210 927596 6481412 6568496 6246016 (6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate 176487 161091 163116 405325 342916 364543 2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 198051 159733 168765 702992 600577 605754 taurodeoxycholic acid 72450 72067 59308 776606 719925 734337 Taurodeoxycholate 66029 50855 56969 164813 134393 149172 2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 33645 24876 26417 82036 64212 68564 hypericin 6537 7271 5506 8538 7154 4214 MALTOTRIOSE 9230 5621 5909 132289 134612 165712 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 68416 86823 108933 812264 605832 659212 Cucurbitacin I 56001 49793 50766 0 312 111 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 108660 78615 92172 955841 838922 867314 Taurocholate 839 2062 1712 7613 6470 6981 ?-Tauromuricholic acid 379760 299102 348190 1398908 1222469 1249749 LPC 18:3 7156 3538 5311 30358 23931 22543 LPC 18:2 450167 349979 346823 616391 552159 595038 Melezitose 5777 8685 5765 56604 63151 69860 LPC 18:1 1263313 1043243 1099256 32401578 27280386 28268934 1-Stearoyl-sn-glycero-3-phosphocholine 2264 1630 1355 2982 2804 2780 LysoPC(0:0/18:0) 4407 4484 3905 27255 30645 22650 Flavone base + 3O, 2MeO, O-guaiacylglycerol 57273 65993 63708 298 71 232 Ceramide (d18:1/16:0) 1159864 830067 930753 457751 493626 475681 18:1(2S-OH) Ceramide 307929 253358 298191 86420 96705 92070 Leucine_Enkephalin 3255701 2570328 2690921 2951079 2955862 2793929 Ceramide (d18:1/18:0) 62127 46261 59799 204229 201304 189204 (2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 1639 702 742 624 188 263 Biliverdin 1019 609 1289 3417 3779 3289 N-C18:0 Phytoceramide 138636 124634 124413 113 235 630 Bilirubin 404772 290993 293560 152643 138050 133148 (2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 242 2452 1821 0 0 0 Deoxykhivorin 130135 91030 111906 563 358 340 Stercobilin 25284 15820 17934 172 764 279 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 37323 24317 22923 148 41 84 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 4342 4127 5445 5793 8383 7935 Reserpine 2389 2906 1985 8014 8014 5188 Glutathione oxidized 4494 9139 6475 829976 720644 673577 N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 17910 21234 19505 1234339 873599 1009935 3'-Dephosphocoenzyme A 382 670 340 144165 25155 28969 DG(20:5/0:0/20:5) (d5) 6587 6490 12801 27843 25389 29071 DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) 58093 40924 38717 40088 45554 39978 SPHINGOMYELIN 30466 28783 25436 684860 685765 690237 alpha-Hederin 32 16 88 0 2 4 PC(16:0/18:1(9Z)) 1496392 2794111 2193085 66417224 62907720 64634504 [2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 2669 35250 9079 3783616 3176551 3303374 L-Thyroxine 578 823 1140 1723 2437 3418 Saikosaponin a 11 378 1110 515 106 63 (R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 129731 79207 94861 122 349 281 (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 119570 96211 96713 3721 2787 2545 Flavin??adenine??dinucleotide 339 280 372 41887 456456 474697 PC 17:0-20:3-d5_ISTD 2971 1583 1311 98706 449054 96663 (R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 380280 378742 449792 86 1311 708 (R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 738605 626348 616339 79148 83580 58258 (4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 567871 454261 423869 287 155 340 Tripalmitin 7632 2627 1599 13425 14460 3572 (4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 32347 37424 39442 62429 51016 75497 Cerebroside 1926 1856 1534 6324 8034 2308 TAG(50:1) 5679 3753 13356 8189 32352 32720 C16 Lactosyl Ceramide (d18:1/16:0) 1843 1492 833 7109 2858 2240 Triacylglycerol 16:0-18:1-18:1 5346 5159 13133 6889 123533 141069 Glyceryl trioleate 22 234 540 195 2158 5291 Saikosaponin C 452 487 634 18757 20349 26352 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 316818 246273 289086 309 484 576 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 14118 10592 8337 807643 656509 743968 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID TRIMETHYLAMINE 0.791 60.08268 NA NA Pyrrolidine 0.7 72.08147 NA NA BUTANAL 3.929 73.06645 NA NA N,N-Dimethylformamide 1.212 74.06092 NA NA GLYCINE 3.156 76.03878 NA NA TRIMETHYLAMINE N-OXIDE 0.807 76.07697 NA NA 2-Aminoethanethiol 2.792 78.03445 NA NA Dimethyl??sulfoxide 0.998 79.02 NA NA Dimethyl sulfoxide 0.928 79.02244 NA NA Pyridine 1.066 80.05001 NA NA Pyrimidine 0.803 81.04643 NA NA 2-Pyrrolidinone; AIF; CE10; CorrDec 1.233 86.05934 NA NA 2-Methylpyrrolidine 4.55 86.09578 NA NA SARCOSINE 0.797 90.05457 NA NA beta-Alanine 1.983 90.05612 NA NA Aniline 1.542 94.06346 NA NA Aniline; AIF; CE30; CorrDec 1.593 94.06574 NA NA 4-Methylpyrimidine 0.808 95.06022 NA NA 2-HYDROXYPYRIDINE 1.068 96.04169 NA NA Ortophosphate 0.927 98.9837 NA NA 2-Piperidone 1.787 100.07547 NA NA 5-VALEROLACTONE 0.803 101.06001 NA NA Hexylamine 25.57 102.12822 NA NA 4-AMINOBUTANOIC ACID 0.817 104.07005 NA NA CHOLINE 0.789 104.10686 NA NA BENZALDEHYDE 1.631 107.04945 NA NA Catechol 3.366 109.02689 NA NA 3-Aminophenol; LC-tDDA; CE10 2.012 110.05898 NA NA CYTOSINE 1.049 112.04785 NA NA URACIL 1.019 113.03245 NA NA CREATININE 9.713 114.06358 NA NA GAMMA-CAPROLACTONE 3.8 115.07341 NA NA L-Proline 0.689 116.0699 NA NA Proline 4.302 116.07001 NA NA 3-METHYL-2-OXOBUTANOIC ACID 2.635 117.0539 NA NA Glycocyamine 0.866 118.06264 NA NA INDOLE 2.618 118.06318 NA NA Norvaline 2.567 118.06445 NA NA BETAINE 13.07 118.08475 NA NA Betaine; CE30 20.698 118.08524 NA NA Valine 3.076 118.08575 NA NA ANTHRANILATE 2.27 120.04327 NA NA 2-Hydroxybenzonitrile 4.295 120.04359 NA NA Threonine 0.872 120.06351 NA NA Indoline 5.187 120.079 NA NA PHENYLETHANOLAMINE 1.64 120.08105 NA NA Benzoic acid 15.234 121.02518 NA NA 4-hydroxybenzaldehyde 13.953 121.03165 NA NA Tyramine 6.684 121.064 NA NA Cysteine 3.568 122.0252 NA NA 2,4,6-Trimethylpyridine 23.4 122.09402 NA NA 2,6-Xylidine 28.882 122.09538 NA NA Nicotinamide 1.056 123.05419 NA NA 2-Acetylpyrazine 0.813 123.05442 NA NA Picolinic acid 2.792 124.03841 NA NA NICOTINIC ACID 1.065 124.03878 NA NA 4-Methoxyaniline 1.122 124.07616 NA NA Taurine; LC-tDDA; CE40 0.824 126.02154 NA NA Taurine; LC-tDDA; CE10 0.88 126.02155 NA NA 5-Methylcytosine 0.839 126.05625 NA NA 3-METHYLHISTAMINE 0.707 126.10323 NA NA 4-Hydroxy-6-methyl-2-pyrone 2.692 127.03822 NA NA Maltol 2.515 127.03873 NA NA 3-HYDROXY-2-METHYL-4-PYRONE 1.509 127.03883 NA NA THYMINE 1.438 127.04957 NA NA Naphthalene 12.185 128.0611 NA NA DL-Coniine 2.117 128.14113 NA NA Pyroglutamate 1.054 130.0477 NA NA 5-OXO-D-PROLINE 3.752 130.04895 NA NA PYROGLUTAMIC ACID 1.301 130.04916 NA NA delta-Aminolevulinic acid 7.103 130.05072 NA NA Quinoline; LC-tDDA; CE30 5.303 130.06227 NA NA Indole-3-carbinol 5.11 130.06276 NA NA Quinoline; LC-tDDA; CE20 2.618 130.06422 NA NA PIPECOLIC ACID 0.693 130.08659 NA NA PIPECOLINIC ACID 1.029 130.08675 NA NA N-acetyl putrescine 0.815 131.11531 NA NA 5-HYDROXYINDOLE 3.443 132.04341 NA NA CREATINE 0.802 132.07626 NA NA 2-Methylindole 2.5 132.07909 NA NA Isoleucine 2.54 132.09056 NA NA Leucine 1.257 132.10265 NA NA Aspartate 1.062 134.04379 NA NA 2-Oxindole; LC-tDDA; CE20 3.378 134.0591 NA NA 2-Oxindole; LC-tDDA; CE10 3.286 134.0593 NA NA 2-Oxindole; LC-tDDA; CE40 3.434 134.05931 NA NA 2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 5.5 135.04213 NA NA 2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 4.272 135.0423 NA NA N-METHYLNICOTINAMIDE 2.792 135.05377 NA NA 2-Benzoxazolinone 2.123 136.04071 NA NA Adenine 0.808 136.04747 NA NA P-OCTOPAMINE 1.061 136.07445 NA NA 2-Aminoacetophenone 1.593 136.07458 NA NA 2-PHENYLACETAMIDE 3.749 136.07512 NA NA Hypoxanthine 2.101 137.04395 NA NA Thionin 2.156 137.04535 NA NA P-ANISALDEHYDE 2.885 137.05876 NA NA 1-METHYLNICOTINAMIDE 0.789 137.06778 NA NA 4-AMINOBENZOIC ACID 2.04 138.05286 NA NA Trigonelline 0.819 138.05319 NA NA 2-Aminobenzoic acid 4.31 138.05428 NA NA Salicylic acid 5.962 139.03667 NA NA 3-HYDROXYBENZOIC ACID 3.03 139.03728 NA NA UROCANATE 0.837 139.05075 NA NA Isophorone 7.518 139.11061 NA NA 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 2.241 141.05272 NA NA Gentisyl alcohol 2.792 141.05461 NA NA Methylimidazoleacetic acid; LC-tDDA; CE30 0.815 141.06554 NA NA 4-Hydroxyquinoline 2.927 144.04347 NA NA 4-Methyl-5-thiazoleethanol 0.843 144.04517 NA NA 2-Naphthylamine 2.506 144.07925 NA NA L-beta-Homoleucine 0.836 144.10118 NA NA Tripropilamine 3.148 144.1736 NA NA 2-Naphthalenol 7.038 145.06305 NA NA 6-Quinolinol 3.062 146.05829 NA NA Quinolone 4.389 146.05928 NA NA 3-Formylindole 2.626 146.0594 NA NA 2-Hydroxyquinoline 4.883 146.05943 NA NA 8-Hydroxyquinoline 2.346 146.05948 NA NA 4-Acetamidobutyric acid 1.211 146.08243 NA NA 4-GUANIDINOBUTANOATE 0.977 146.0923 NA NA DEOXYCARNITINE 0.822 146.11751 NA NA L-beta-Homoisoleucine 3.03 146.11758 NA NA Spermidine 0.689 146.16566 NA NA Coumaric acid (isomer of 189, 194) 2.767 147.04349 NA NA COUMARIN 1.059 147.04468 NA NA Glutamine 0.869 147.07419 NA NA L-Glutamine 4.033 147.07588 NA NA Methyl trans-styryl ketone 13.785 147.08107 NA NA Lysine; LC-tDDA; CE40 0.696 147.11122 NA NA Lysine 4.758 147.11523 NA NA Glutamic acid 0.782 148.05882 NA NA L-Glutamic acid 4.621 148.05954 NA NA Glutamate 0.883 148.0612 NA NA Phthalic acid 12.756 149.02168 NA NA CINNAMIC ACID 5.006 149.05782 NA NA CARVONE 4.398 149.09628 NA NA Methionine 7.517 150.05548 NA NA PYRIDOXAL 2.114 150.05553 NA NA Divarinol 6.934 151.07494 NA NA Thymol 7.889 151.11079 NA NA Guanine 0.824 152.0555 NA NA Acenapthylene 10.771 152.06131 NA NA Acetaminophen 1.259 152.06821 NA NA 4-ACETAMIDOPHENOL 2.012 152.06992 NA NA Xanthine 0.866 153.03979 NA NA 4-HYDROXYPHENYL ACETIC ACID 5.52 153.05246 NA NA Nudifloramide; LC-tDDA; CE20 1.095 153.06468 NA NA 10-HYDROXYDECANOATE 8.679 153.12411 NA NA 5-AMINOLEVULINIC ACID 1.622 154.04825 NA NA Histidine 7.027 156.07701 NA NA L-Histidine 0.7 156.07745 NA NA 1,5-Naphthalenediamine 2.609 159.09084 NA NA 6-methoxyquinoline 1.201 160.07265 NA NA INDOLEACETALDEHYDE 5.312 160.07443 NA NA N-Isovalerylglycine 3.469 160.09573 NA NA ISOVALERYLGLYCINE 3.141 160.09601 NA NA 2-Aminocaprylic acid; LC-tDDA; CE20 8.112 160.13184 NA NA 5-Aminovaleric acid betaine 0.835 160.13307 NA NA 4-Methylcoumarin 6.031 161.05949 NA NA Tryptamine 3.17 161.10728 NA NA N6-Methyl-lysine; AIF; CE0; CorrDec 16.754 161.13051 NA NA 2,8-Quinolinediol; AIF; CE10; CorrDec 2.937 162.05298 NA NA 2,8-Quinolinediol 3.384 162.05397 NA NA 1H-indole-3-carboxylic acid 4.408 162.0542 NA NA Glutamic acid gamma methyl ester 1.032 162.07597 NA NA INDOLE-3-ETHANOL 6.206 162.08987 NA NA CARNITINE 0.797 162.11147 NA NA 1,6-ANHYDRO-B-GLUCOSE 0.897 163.06133 NA NA Valerophenone 19.829 163.11203 NA NA Nicotine 29.004 163.12242 NA NA N-Acetyl-cysteine; LC-tDDA; CE10 7.359 164.03545 NA NA N-Acetyl-cysteine; LC-tDDA; CE20 3.573 164.0356 NA NA PHENYLALANINE 1.211 164.07356 NA NA N-(2-Phenylethyl)acetamide 5.966 164.1058 NA NA Ethylparaben 2.869 165.05418 NA NA (S)-(-)-Perillic acid 16.858 165.08873 NA NA 7-Methylguanine; LC-tDDA; CE20 0.901 166.07037 NA NA O6-MeG 1.102 166.07045 NA NA L-Phenylalanine 5.181 166.08493 NA NA 1-Methylxanthine 1.29 167.05367 NA NA Paeonol 6.689 167.06789 NA NA Uric acid 0.958 169.0354 NA NA Pyridoxamine 0.711 169.09439 NA NA 3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec 5.716 170.05847 NA NA PYRIDOXINE 1.066 170.08083 NA NA 3-Methylhistidine 0.733 170.09171 NA NA IS_PHENYLALANINE-2,3,4,5,6-D5 1.594 171.1162 NA NA Gabapentin 3.072 172.1322 NA NA Suberic acid 5.309 173.08095 NA NA Quinaldic acid 4.848 174.05463 NA NA 2-QUINOLINECARBOXYLIC ACID 4.385 174.05469 NA NA 4-Quinolinecarboxylic acid 1.158 174.0554 NA NA HEXANOYLGLYCINE 5.229 174.1124 NA NA N-Acetyl-leucine; LC-tDDA; CE20 4.545 174.11418 NA NA L-Arginine 0.82 175.10791 NA NA N6,N6-dimethyllysine 0.728 175.14507 NA NA N-ACETYL-ASPARTIC ACID 1.065 176.05536 NA NA 5-methoxyindole-3-carbaldehyde 1.177 176.06647 NA NA INDOLEACETIC ACID 6.164 176.06833 NA NA trans-Ferulic acid; [M+H-H2O]+ 3.973 177.05228 NA NA FERULATE 7.768 177.0564 NA NA Cotinine 1.038 177.10123 NA NA Alliin; LC-tDDA; CE20 1.301 178.05223 NA NA DEP_178.1226_15.3 28.971 178.12224 NA NA Cysteinylglycine 0.854 179.04732 NA NA 4-(Dimethylamino)phenylthiocyanate 4.759 179.06458 NA NA Coniferaldehyde 3.912 179.0685 NA NA Hippuric acid 4.728 180.06416 NA NA HIPPURATE 3.574 180.06424 NA NA D-(+)-Glucosamine 1.053 180.08115 NA NA N7-Et-G 1.549 180.08702 NA NA Phenacetin 8.193 180.10036 NA NA D-beta-Homophenylalanine 3.508 180.10049 NA NA NICOTINURIC ACID 2.792 181.06102 NA NA PARAXANTHINE 2.316 181.07079 NA NA THEOBROMINE 1.638 181.07286 NA NA Tyrosine 1.749 182.0779 NA NA Etilefrine 10.76 182.11836 NA NA HYDROXYPHENYLLACTIC ACID 2.875 183.0636 NA NA 4-Pyridoxic acid 1.137 184.05885 NA NA Phosphorylcholine; LC-tDDA; CE10 20.159 184.06898 NA NA Phosphorylcholine; LC-tDDA; CE20 21.57 184.07088 NA NA Phosphorylcholine; LC-tDDA; CE40 20.537 184.07251 NA NA O-Phosphocholine 21.452 184.07549 NA NA gamma-Undecalactone 17.877 185.15178 NA NA Ecgonine 0.844 186.10471 NA NA Tributylamine 7.169 186.2204 NA NA Atrazine-desethyl 1.702 188.06508 NA NA Deethylatrazine 3.139 188.0703 NA NA METHYL INDOLE-3-ACETATE 2.506 188.07036 NA NA N8-Acetylspermidine 0.747 188.17531 NA NA Azelaic acid 6.344 189.1115 NA NA Glycylleucine 2.321 189.12274 NA NA NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.725 189.15915 NA NA Kynurenic acid 2.936 190.04831 NA NA N-Acetylglutamic acid 1.089 190.07248 NA NA INDOLEPROPIONIC ACID 7.441 190.08595 NA NA 1-(4-Methoxyphenyl)-1-pentene-3-one 5.166 191.10413 NA NA 5-Hydroxyindole-3-acetic acid 3.043 192.06444 NA NA (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 4.386 192.06497 NA NA 5-Hydroxyindoleacetic acid 3.093 192.06531 NA NA Diethyltoluamide 9.676 192.13708 NA NA DEET 2.848 192.13937 NA NA Phenylacetylglycine; LC-tDDA; CE10 4.252 194.07924 NA NA m-Cumenyl methylcarbamate 0.842 194.11548 NA NA 4-Hexyloxyaniline 3.999 194.15266 NA NA FERULIC ACID 4.99 195.06374 NA NA 4-Aminohippuric acid; AIF; CE0; MS2Dec 2.275 195.07681 NA NA CAFFEINE 3.347 195.08708 NA NA 4-Hexylresorcinol 1.893 195.12224 NA NA o-Hydroxyhippuric acid 4.596 196.0589 NA NA 4-Hydroxyhippuric acid 2.379 196.05923 NA NA Methyltyrosinate 2.029 196.09654 NA NA 1,7-Dimethyluric acid 2.023 197.06367 NA NA ortho-Chlorophenylpiperazine 6.389 197.0798 NA NA Xanthoxylin 5.09 197.08124 NA NA Loliolide 5.77 197.11786 NA NA NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3.514 197.12704 NA NA 3,4-Dihydroxy-L-phenylalanine 1.069 198.07549 NA NA Azacyclotridecan-2-one 18.581 198.18295 NA NA gamma-Dodecalactone 18.825 199.17107 NA NA Ecgonine-methyl-ester (EME) 7.194 200.12663 NA NA Thiabendazole 3.583 202.04524 NA NA PSICOSE 0.823 203.05255 NA NA Vasicinone 1.283 203.08035 NA NA NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 6.323 203.1178 NA NA Leucyl-Alanine; LC-tDDA; CE40 2.298 203.13789 NA NA Spermine 0.697 203.22043 NA NA Acetylcarnitine 1.058 204.12032 NA NA L-Tryptophan 2.504 205.0957 NA NA Tryptophan 3.332 205.09657 NA NA Xanthurenic acid 2.389 206.04434 NA NA INDOLELACTIC ACID 5.316 206.07867 NA NA N-(CINNAMOYL)GLYCINE 5.831 206.08057 NA NA Dehydrosalsolidine 1.967 206.1161 NA NA Ibuprofen 3.907 207.13608 NA NA 2,6-di-tert-Butylphenol 14.679 207.17245 NA NA N-Acetylphenylalanine 5.221 208.09677 NA NA Kynurenine 1.54 209.0905 NA NA Pilocarpine 2.753 209.12828 NA NA IS_TRYPTOPHAN-2,4,5,6,7-D5 2.524 210.1274 NA NA Cyclo(Leu-Pro) 4.847 211.14114 NA NA 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol 10.637 213.18213 NA NA Propionyl-carnitine 1.239 218.1358 NA NA Ethoxyquin 18.537 218.14877 NA NA N-Acetyl-5-hydroxytryptamine 4.514 219.11168 NA NA Serylleucine 2.304 219.13193 NA NA Pterosin B 8.967 219.13904 NA NA 4,6-Di-tert-butyl-m-cresol 12.545 219.17166 NA NA 4-Nonylphenol 9.36 219.17412 NA NA Pantothenate 1.913 220.11722 NA NA Diethyl-phthalate 15.287 223.09477 NA NA Mono-iso-butyl phthalate 15.219 223.09805 NA NA N-Acetyl-tyrosine; LC-tDDA; CE20 2.772 224.09216 NA NA 4-Hydroxybenzoylcholine 29.023 224.12755 NA NA 2-Hydroxychalcone 4.169 225.08954 NA NA (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 4.817 225.10893 NA NA Dicyclohexylurea 10.315 225.19524 NA NA Urolithin A 4.423 229.04947 NA NA Dodecanedioic acid 8.059 229.14168 NA NA Ergothioneine; LC-tDDA; CE30 0.825 230.0945 NA NA N,N-Dimethyldodecylamine N-oxide 11.107 230.24623 NA NA Lauryldimethylamine Oxide 11.052 230.24702 NA NA Naproxen 10.223 231.1015 NA NA 7-Diethylamino-4-methylcoumarin 9.52 232.13109 NA NA Isobutyryl-carnitine; LC-tDDA; CE10 2.444 232.15303 NA NA Butyryl-carnitine; AIF; CE10; CorrDec 2.283 232.15517 NA NA Threonylleucine (isomer of 809, 926) 2.019 233.1467 NA NA (+)-Costunolide 6.602 233.15108 NA NA Pterosin G 6.633 235.13092 NA NA Walleminone 4.753 235.16943 NA NA Dropropizine 2.699 237.15915 NA NA 5-hydroxyculmorin 12.604 237.18332 NA NA Velvione 13.905 237.21748 NA NA Ketamine 5.336 238.09843 NA NA Mefenamic acid 14.87 240.10069 NA NA Dihydrobiopterin 1.051 240.10974 NA NA Albuterol 6 240.15759 NA NA dimethyl(tetradecyl)amine 14.195 242.28239 NA NA dioctylamine 12.775 242.28275 NA NA 7,8-dimethylalloxazine (lumichrome) 5.87 243.08673 NA NA Thymidine; LC-tDDA; CE30 1.439 243.0977 NA NA Equol 6.091 243.10022 NA NA N-ACETYLGALACTOSAMINE 0.816 244.07921 NA NA N-lauroylethanolamine 12.787 244.22719 NA NA Biotin 4.119 245.09427 NA NA Leucyl-leucine; LC-tDDA; CE40 4.538 245.18459 NA NA Leucyl-leucine; LC-tDDA; CE30 4.207 245.18706 NA NA Valeryl-carnitine; AIF; CE10; CorrDec 3.796 246.16847 NA NA Indole-3-acetyl-L-alanine 5.806 247.10805 NA NA N-Acetyl-tryptophan; LC-tDDA; CE40 5.491 247.10808 NA NA Atractylenolide III 8.951 247.13261 NA NA Tryptophan betaine 3.121 247.14336 NA NA Meperidine 4.334 248.16234 NA NA Pterosin A 9.18 249.1476 NA NA 4,4'-Sulfonyldiphenol 6.237 251.03751 NA NA Lidocaine-N-Oxide 3.561 251.17567 NA NA 2-Deoxyadenosine; LC-tDDA; CE10 1.065 252.10825 NA NA 6-Methylflavonol 7.669 253.08607 NA NA Phenytoin 8.555 253.09741 NA NA NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 7.877 254.13751 NA NA Anabasamine 1.147 254.1595 NA NA 1-Dodecyl-2-pyrrolidinone 20.176 254.24777 NA NA Daidzein 6.792 255.06453 NA NA Liquiritigenin 6.894 257.08008 NA NA 1,4-Chrysenequinone 1.983 258.06815 NA NA SN-GLYCERO-3-PHOSPHOCHOLINE 0.823 258.10779 NA NA Lauric isopropanolamide 11.563 258.24356 NA NA dibutyladipate 14.931 259.18787 NA NA 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin 16.852 259.20599 NA NA Hexanoyl-L-Carnitine 5.349 260.18546 NA NA Hexanoyl-carnitine; AIF; CE30; CorrDec 5.443 260.18607 NA NA ALPHA-D-GLUCOSE 1-PHOSPHATE 0.897 261.03476 NA NA Diaveridine 2.818 261.13312 NA NA gamma-Glutamylleucine 2.903 261.1441 NA NA Flumequine 1.319 262.08456 NA NA Tramadol 5.303 264.19373 NA NA 2',2'-Difluoro-2'-deoxyuridine 5.876 265.06824 NA NA THIAMINE 0.677 265.1095 NA NA Phenylacetylglutamine 3.749 265.11841 NA NA Magnolol 4.894 265.12119 NA NA Caffeoylcholine 3.881 266.13803 NA NA Formononetin 0.847 267.05777 NA NA Atenolol 1.952 267.17065 NA NA Tri-N-butyl phosphate 14.488 267.17123 NA NA Adenosine 1.058 268.10385 NA NA Atenolol acid 3.527 268.15417 NA NA Inosine 1.071 269.08591 NA NA N-Acetylcarnosine 0.858 269.12485 NA NA Estrone 1.549 269.14868 NA NA 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 4.349 269.17413 NA NA h_60_epimethendiol 17.44 269.22455 NA NA Genistein 7.98 271.05884 NA NA Nordiazepam 9.178 271.06299 NA NA 17beta-Trenbolone 3.204 271.16553 NA NA Estriol 8.112 271.20462 NA NA Citrinin 7.746 273.07147 NA NA 5,6-Benzoflavone 7.818 273.09042 NA NA Galaxolidone 4.184 273.1788 NA NA Sclareol 18.258 273.25967 NA NA Lauryldiethanolamine 11.011 274.27118 NA NA Flufenacet ESA 12.078 276.06747 NA NA MMV688469 5.163 276.12619 NA NA Glutaryl-carnitine; AIF; CE10; MS2Dec 0.86 276.13953 NA NA Glutaryl-carnitine; AIF; CE30; CorrDec 1.112 276.14429 NA NA FA 18:3+1O 14.689 277.21466 NA NA y-Linolenic acid 16.287 277.21469 NA NA Triphenylphosphine oxide 10.446 279.09399 NA NA Di-n-butyl phthalate 15.876 279.15549 NA NA Diisobutyl phthalate 22.395 279.15994 NA NA Dibutylphthalate 17.008 279.16052 NA NA LINOLENIC ACID 17.107 279.2305 NA NA Feruloylcholine 4.175 280.15274 NA NA ASP-PHE 3.166 281.11203 NA NA Enterolactone 8.674 281.11746 NA NA Linoleic acid 16.778 281.24557 NA NA N6-Me-Adenosine 1.227 282.11658 NA NA Oleamide 17.543 282.27682 NA NA Laurocapram 17.603 282.28015 NA NA Dodemorph 13.22 282.28021 NA NA Hexaethylene glycol 3.463 283.17676 NA NA ELAIDIC ACID 18.92 283.26114 NA NA Guanosine 1.066 284.09824 NA NA Stearamide 20.467 284.29495 NA NA Glycitein 7.038 285.07385 NA NA Diazepam 10.457 285.07755 NA NA Acacetin 10.287 285.07855 NA NA Xanthosine 1.134 285.08136 NA NA NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based on: CCMSLIB00000846288] 12.081 285.21933 NA NA GLYCEROL-MYRISTATE 22.661 285.24274 NA NA N-Acetylcytidine 1.361 286.10513 NA NA Piperine 11.262 286.14151 NA NA Morphine 6.063 286.14429 NA NA Octenoyl-carnitine; LC-tDDA; CE10 7.42 286.19998 NA NA Pentadecanoyl Ethanolamide 13.231 286.27264 NA NA C17_Sphingosine 12.528 286.27332 NA NA (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 3.752 287.10068 NA NA 4-Androstene-3,17-dione 8.513 287.20108 NA NA NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 17.861 287.23575 NA NA h_52_drostanolone-m 19.83 287.23654 NA NA C.I. Basic Red 9 7.862 288.14651 NA NA OCTANOYLCARNITINE 7.34 288.2179 NA NA Lauryl diethanolamide 12.542 288.25031 NA NA Sphinganine (C17 base) 12.729 288.28851 NA NA OPHTHALMIC ACID 1.068 290.13086 NA NA Benzoylecgonine 0.835 290.13531 NA NA Adipoyl-carnitine; LC-tDDA; CE10 2.803 290.15848 NA NA Adipoyl-carnitine; LC-tDDA; CE20 1.591 290.15881 NA NA Adipoyl-carnitine; LC-tDDA; CE40 1.804 290.15897 NA NA ANDROSTERONE 10.138 291.2337 NA NA FA 18:2+O 13.175 293.2088 NA NA 9-HOTrE 10.397 293.20917 NA NA 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 9.1 293.21164 NA NA N-Acetylmuramic Acid 1.126 294.11346 NA NA NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 4.122 294.14352 NA NA OCP_295.0845_17.0 1.45 295.08334 NA NA Troxipide 3.264 295.16425 NA NA [6]-Gingerol 12.498 295.18726 NA NA 9-HODE 11.174 295.22427 NA NA 13-OxoODE 14.694 295.22461 NA NA Dothiepin 3.001 296.14752 NA NA Disulfiram 13.591 297.06213 NA NA 4-(2,5-Diethoxy-4-nitrophenyl)morpholine 3.271 297.14365 NA NA Norethindrone 3.907 297.17923 NA NA NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 11.847 297.23944 NA NA 5-S-Methylthioadenosine; LC-tDDA; CE30 2.537 298.09668 NA NA Methylthioadenosine 2.465 298.09711 NA NA 5-OHMe-Ur 1.25 298.11118 NA NA N1-Methylguanosine; LC-tDDA; CE40 1.122 298.11212 NA NA Roquefortine A 3.206 299.1712 NA NA 9(10)-EpOME-[d4] 16.426 299.25833 NA NA 12(13)-EpOME-[d4] 13.241 299.25864 NA NA Lycopsamine 4.102 300.17831 NA NA D-sphingosine 13.155 300.28644 NA NA DErySphingosine 13.294 300.28775 NA NA Chrysoeriol 8.185 301.07007 NA NA Nordihydroguaiaretic acid 17.468 301.13916 NA NA Trachelanthine 5.893 302.19528 NA NA SPHINGANINE 13.617 302.30258 NA NA 2,2'-(Tetradecylimino)diethanol 12.543 302.30328 NA NA 17-Methyltestosterone 15.089 303.23044 NA NA Methyltestosterone 17.038 303.23056 NA NA NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match] 17.127 303.23102 NA NA h_128_methyl_1_testosterone 25.79 303.23138 NA NA Fenpropimorph 17.442 304.26138 NA NA N-Acetyl-Asp-Glu 1.087 305.09506 NA NA (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 17.956 305.24692 NA NA Epigallocatechin 1.077 307.08105 NA NA NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 9.907 307.09619 NA NA NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- 18.419 307.26465 NA NA Glutathione (reduced) 0.851 308.09036 NA NA Nadolol 7.477 310.20166 NA NA gamma-Glutamyltyrosine 1.61 311.12137 NA NA alpha-Glutamyl-Tyrosine 1.561 311.12155 NA NA N2_N2-Dimethylguanosine 1.728 312.12686 NA NA N2,N2-Dimethylguanosine 1.673 312.13019 NA NA N,N-Dimethylguanosine; LC-tDDA; CE40 1.597 312.13062 NA NA Benzyl-butyl-phthalate 15.056 313.14215 NA NA Phenylalanylphenylalanine; LC-tDDA; CE40 5.407 313.15585 NA NA Heptadecanoyl Ethanolamide 17.099 314.30569 NA NA Intermedine N-oxide 3.214 316.17496 NA NA DECANOYLCARNITINE 9.809 316.24805 NA NA Dehydrophytosphingosine (not validated, isomer of 1679) 12.124 316.28482 NA NA NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435] 15.294 317.11163 NA NA Zearalenone 11.647 317.13712 NA NA Traversianal 13.799 317.21136 NA NA h_315_oxymetholone_m2 19.045 317.24731 NA NA 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 10.532 317.24734 NA NA Phytosphingosine (not validated, isomer of 1696) 11.215 318.29794 NA NA D-ribo-Phytosphingosine 12.763 318.29996 NA NA Exemestane 3.524 319.16626 NA NA Decanoyl-L-carnitine D3 10.2 319.26752 NA NA alpha-Linolenoyl Ethanolamide 14.995 322.27304 NA NA Bis(2-ethylhexyl)phosphate 16.717 323.23416 NA NA Linoleoyl Ethanolamide 15.885 324.28967 NA NA SSR180711 1.502 325.05286 NA NA Citalopram 7.943 325.17221 NA NA Heneicosanoic acid 14.07 325.31659 NA NA N-Oleoylethanolamine 16.872 326.3038 NA NA Triphenyl phosphate (TPP) 13.982 327.07697 NA NA Acetaminophen glucuronide 1.254 328.10147 NA NA NALOXONE 2.155 328.15182 NA NA Trilostane 6.466 328.1926 NA NA Stearoyl Ethanolamide 17.879 328.31992 NA NA Docosahexaenoic acid 17.761 329.2468 NA NA Sinomenine 6.052 330.17108 NA NA Heliotrine N-oxide 4.252 330.18927 NA NA Tricin 8.15 331.07883 NA NA Ceratodictyol 23.828 331.28311 NA NA MMV028694 6.696 333.14301 NA NA NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol 18.945 333.2771 NA NA Seneciphylline 17.99 334.15521 NA NA N6-Isopentenyladenosine 5.279 336.16766 NA NA Erucamide 18.748 338.33835 NA NA lithocholic acid 15.236 341.28363 NA NA Naltrexone 9.109 342.1705 NA NA NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 6.424 343.22226 NA NA NCGC00169595-03_C20H32O3_[(2R,5R,8a'S)-2',5,5',5',8a'-Pentamethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acid 15.094 343.22568 NA NA Lauramidopropyl betaine 11.068 343.29572 NA NA Dibucaine 7.889 344.2403 NA NA LAUROYLCARNITINE 11.94 344.27747 NA NA Corticosterone 7.634 347.21924 NA NA DodeDecanoyl-L-carnitine D3 11.881 347.29547 NA NA Adenosine 5'-monophosphate 1.081 348.06857 NA NA Adenosine monophosphate (AMP) 2.932 348.06906 NA NA (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 9.631 348.27399 NA NA Arachidonoyl Ethanolamide 16.069 348.28931 NA NA Imidocarb 3.948 349.18234 NA NA AM580 16.6 352.18579 NA NA Oleyl sarcosine 17.511 354.29889 NA NA Cholic acid 10.235 355.25961 NA NA (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.127 355.26328 NA NA DEOXYCHOLATE 13.032 357.27582 NA NA URSODEOXYCHOLATE 18.738 357.27896 NA NA Monoolein 17.809 357.29742 NA NA 1-OLEOYL-RAC-GLYCEROL 17.997 357.29965 NA NA ??-Gentiobiose 0.836 360.14609 NA NA LACTULOSE 0.896 360.14847 NA NA Cortisone 7.895 361.20267 NA NA (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 7.369 363.21371 NA NA 2-methoxy-4-pentadecylbenzoic acid 15.786 363.2916 NA NA TREHALOSE 0.784 365.10364 NA NA NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 7.083 365.19202 NA NA THE 7.62 365.23267 NA NA Dehydrocorydaline 10.735 366.16916 NA NA Cholesterol 25.977 369.34958 NA NA (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.47 371.25821 NA NA (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.596 371.2583 NA NA Myristamidopropyl betaine 12.697 371.32602 NA NA Trazodone 6.74 372.15738 NA NA Crystal violet 11.842 372.24533 NA NA Myristoyl-carnitine; LC-tDDA; CE30 13.371 372.31024 NA NA Myristoyl-carnitine; LC-tDDA; CE20 13.293 372.31067 NA NA (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 12.19 373.27179 NA NA (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.33 373.27179 NA NA hyocholic acid 9.876 373.272 NA NA (R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.254 373.27222 NA NA CHOLATE 7.958 373.27252 NA NA (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.127 373.27475 NA NA Hetisine 10.642 374.19946 NA NA Hydroxyzine 9.168 375.18192 NA NA 3-Ketocholanic Acid 11.476 375.2861 NA NA deoxycholic acid 11.353 375.28818 NA NA PharmaGSID_48507 3.702 377.14536 NA NA RIBOFLAVIN 3.909 377.14667 NA NA NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid 6.32 379.20844 NA NA 6-beta-Hydroxycortisol 4.142 379.21103 NA NA MAG 17.733 379.27701 NA NA (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 6.735 381.18146 NA NA NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 8.906 381.20248 NA NA Isorhynchophylline 15.597 383.20883 NA NA Cholest-4,6-Dien-3-One 21.401 383.32959 NA NA N6-Succinyladenosine; AIF; CE30; MS2Dec 1.535 384.11371 NA NA N6-Succinyladenosine; AIF; CE0; MS2Dec 1.648 384.11417 NA NA Quetiapine 7.321 384.17505 NA NA S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 1.058 385.12656 NA NA S-Adenosylhomocysteine (SAH) 0.94 385.13071 NA NA Resibufogenin 10.495 385.23441 NA NA 4-Cholesten-3-one 21.775 385.34485 NA NA (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 16.89 385.34641 NA NA Buspirone 7.904 386.25595 NA NA methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 12.161 387.28955 NA NA Cetirizine 9.388 389.16147 NA NA (R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 8.248 389.26797 NA NA (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 9.292 389.26822 NA NA 3?-Hydroxy-12 Ketolithocholic Acid 12.264 391.28137 NA NA Dioctyl Phthalate 23.714 391.28149 NA NA 3?-Hydroxy-7 Ketolithocholic Acid 11.259 391.2822 NA NA (4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 9.878 391.28235 NA NA (R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.054 391.28256 NA NA (4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.127 391.28433 NA NA (4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.224 391.28455 NA NA (4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.836 391.28516 NA NA Trospium 9.34 392.22235 NA NA dG-C8-4-CA 4.046 393.11249 NA NA Octaethylene glycol 4.366 393.20905 NA NA N-Oleyl-Leucine 15.236 394.32886 NA NA Ethylrhoeagenine 12.355 398.15988 NA NA S-(5'-Adenosyl)-L-methionine 0.673 399.15036 NA NA Tri(butoxyethyl) phosphate 15.292 399.25 NA NA Tri(butoxyethyl)phosphate 15.384 399.25125 NA NA Palmitoyl-carnitine; LC-tDDA; CE20 14.804 400.34204 NA NA NCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365] 14.218 401.22833 NA NA 7-Oxocholesterol 19.436 401.33701 NA NA Acetyl tributyl citrate 16.898 403.23145 NA NA 5-Cholesten-3-beta-7-alpha-diol 14.794 403.35867 NA NA NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 18.57 404.31616 NA NA 5?-CHOLANIC ACID-3?-OL-6_7-DIONE 8.193 405.26132 NA NA methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 12.416 405.29871 NA NA (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.491 407.27649 NA NA MMV688990 14.205 408.32553 NA NA NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 4.365 409.18195 NA NA 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 10.775 409.29178 NA NA (R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 9.881 409.29385 NA NA STIGMASTA-4,22-DIEN-3-ONE 22.4 411.36218 NA NA N6-Threonylcarbamoyladenosine 2.993 413.14294 NA NA 2-acetoxy-4-pentadecylbenzoic acid 21.416 413.26376 NA NA delta4-Dafachronic acid 16.191 413.30222 NA NA GLYCOCHENODEOXYCHOLATE 9.948 414.29929 NA NA glycoursodeoxycholic acid 11.509 414.29932 NA NA Solasodin 11.964 414.33093 NA NA 7-Hydroxymitragynine 6.138 415.22345 NA NA Tentoxin 17.535 415.23245 NA NA Diosgenin 11.969 415.31909 NA NA (3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 10.575 417.33569 NA NA Linoleyl-carnitine; LC-tDDA; CE20 14.457 424.33905 NA NA Linoleyl-carnitine; AIF; CE30; CorrDec 14.281 424.34122 NA NA NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 18.566 426.29575 NA NA URSOCHOLIC ACID 8.556 426.3194 NA NA Oleoyl-carnitine; LC-tDDA; CE20 15.029 426.35678 NA NA Adenosine_Diphosphate 1.137 428.03409 NA NA Stearoyl-carnitine; LC-tDDA; CE20 15.956 428.36847 NA NA N-Oleoyl-Phenylalanine 18.96 430.33157 NA NA (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 3.467 431.09448 NA NA NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10.981 431.09454 NA NA Bufalin 10.217 431.24136 NA NA isochromophilone VI 2.409 434.17493 NA NA Glycolithocholic acid 13.486 434.32639 NA NA Bis[2-(2-butoxyethoxy)ethyl] hexandioate 14.636 435.29294 NA NA Nonaethylene glycol 4.728 437.23441 NA NA 4-OHE2-1-N7Gua 4.449 438.21371 NA NA Daidzin 2.861 439.10117 NA NA 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 11.56 440.27762 NA NA Oleanane -4H, + 2O 14.728 441.37177 NA NA Folic acid 2.718 442.14682 NA NA Baicalin 5.256 447.08975 NA NA Luteolin-7-O-glucoside 11.015 447.09604 NA NA GLYCOCHENODEOXYCHOLIC ACID 10.729 448.30447 NA NA Arachidonoyl-carnitine; LC-tDDA; CE30 14.461 448.3414 NA NA Glycodeoxycholic acid 11.438 450.3194 NA NA Glycochenodeoxycholic acid; LC-tDDA; CE40 9.94 450.31943 NA NA Glycochenodeoxycholic acid; LC-tDDA; CE20 11.809 450.3197 NA NA NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl- 4.708 453.22162 NA NA 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 14.182 454.29089 NA NA oroxindin 4.449 461.1088 NA NA Morphine_3_Glucuronide 2.126 462.17593 NA NA taurocholic acid 9.1 462.26639 NA NA taurohyodeoxycholic acid 8.937 464.2829 NA NA Glycocholic Acid 8.16 466.3114 NA NA Glycohyocholic acid 9.438 466.31689 NA NA (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 11.1 471.3465 NA NA alpha-TOCHOPHERYL ACETATE 23.811 473.39667 NA NA Raloxifene 2.891 474.17535 NA NA LPE 18:3 13.437 476.27426 NA NA LPE 18:2 13.847 478.29053 NA NA NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 14.116 478.29291 NA NA 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 7.836 480.2767 NA NA LPE 18:1 14.716 480.30438 NA NA Decaethylene glycol 5.045 481.25885 NA NA tauroursodeoxycholic acid 10.266 482.29181 NA NA 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 13.586 482.32065 NA NA NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083] 9.781 487.3031 NA NA PC(16:0/0:0) 18.462 496.33588 NA NA LPC 16:0 14.243 496.33859 NA NA (6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate 10.571 497.2933 NA NA 2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 7.839 498.28802 NA NA taurodeoxycholic acid 10.682 500.30164 NA NA Taurodeoxycholate 10.362 500.30212 NA NA 2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 10.488 500.30496 NA NA hypericin 6.338 503.14706 NA NA MALTOTRIOSE 0.902 505.177 NA NA 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 15.144 510.35324 NA NA Cucurbitacin I 2.652 513.30499 NA NA 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 8.108 514.28326 NA NA Taurocholate 6.667 516.29419 NA NA ?-Tauromuricholic acid 7.836 516.29749 NA NA LPC 18:3 13.664 518.32031 NA NA LPC 18:2 14.383 520.33752 NA NA Melezitose 0.801 522.203 NA NA LPC 18:1 14.775 522.35284 NA NA 1-Stearoyl-sn-glycero-3-phosphocholine 18.487 524.36816 NA NA LysoPC(0:0/18:0) 15.787 524.37085 NA NA Flavone base + 3O, 2MeO, O-guaiacylglycerol 8.674 527.15411 NA NA Ceramide (d18:1/16:0) 23.131 538.51599 NA NA 18:1(2S-OH) Ceramide 23.301 540.5304 NA NA Leucine_Enkephalin 6.329 556.27533 NA NA Ceramide (d18:1/18:0) 23.816 566.55005 NA NA (2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 11.579 569.33136 NA NA Biliverdin 17.132 583.2514 NA NA N-C18:0 Phytoceramide 23.252 584.55927 NA NA Bilirubin 17.627 585.26813 NA NA (2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 9.416 585.32416 NA NA Deoxykhivorin 17.595 593.27417 NA NA Stercobilin 7.811 595.34564 NA NA 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 5.903 609.17932 NA NA 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 6.328 609.18414 NA NA Reserpine 15.253 609.27637 NA NA Glutathione oxidized 0.828 613.1568 NA NA N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 24.989 630.61731 NA NA 3'-Dephosphocoenzyme A 1.639 688.15802 NA NA DG(20:5/0:0/20:5) (d5) 20.164 688.49286 NA NA DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) 21.547 692.52332 NA NA SPHINGOMYELIN 22.178 731.59821 NA NA alpha-Hederin 5.988 749.44598 NA NA PC(16:0/18:1(9Z)) 23.027 760.58167 NA NA [2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 23.604 762.59827 NA NA L-Thyroxine 9.468 777.69318 NA NA Saikosaponin a 15.195 779.46149 NA NA (R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.353 785.58826 NA NA (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.473 785.58862 NA NA Flavin??adenine??dinucleotide 2.922 786.16425 NA NA PC 17:0-20:3-d5_ISTD 24.089 802.63019 NA NA (R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.29 807.56781 NA NA (R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.254 817.58038 NA NA (4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 9.704 817.58118 NA NA Tripalmitin 25.161 824.77081 NA NA (4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.22 839.56122 NA NA Cerebroside 24.567 850.67462 NA NA TAG(50:1) 25.335 850.7865 NA NA C16 Lactosyl Ceramide (d18:1/16:0) 21.475 862.62189 NA NA Triacylglycerol 16:0-18:1-18:1 25.545 876.8031 NA NA Glyceryl trioleate 25.783 923.74512 NA NA Saikosaponin C 29.026 925.51038 NA NA (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 10.474 943.5235 NA NA 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 9.098 1031.59033 NA NA METABOLITES_END #END