#METABOLOMICS WORKBENCH zhengfj1994_20210618_060916 DATATRACK_ID:2699 STUDY_ID:ST001873 ANALYSIS_ID:AN003035 PROJECT_ID:PR001182 VERSION 1 CREATED_ON July 19, 2021, 11:14 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 1 ST:STUDY_SUMMARY Metabolomics analysis of multiple samples from human, 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 Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Blank-15V Source:Blank | MS2 CE:15V batch=1; RAW_FILE_NAME=Blank-15V SUBJECT_SAMPLE_FACTORS - Blank-30V Source:Blank | MS2 CE:30V batch=1; RAW_FILE_NAME=Blank-30V SUBJECT_SAMPLE_FACTORS - Blank-45V Source:Blank | MS2 CE:45V batch=1; RAW_FILE_NAME=Blank-45V SUBJECT_SAMPLE_FACTORS - NIST SRM 1950-15V Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V SUBJECT_SAMPLE_FACTORS - NIST SRM 1950-30V Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V SUBJECT_SAMPLE_FACTORS - NIST SRM 1950-45V Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V SUBJECT_SAMPLE_FACTORS - HepG2 cells-15V Source:Hep G2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V SUBJECT_SAMPLE_FACTORS - HepG2 cells-30V Source:Hep G2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V SUBJECT_SAMPLE_FACTORS - HepG2 cells-45V Source:Hep G2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V SUBJECT_SAMPLE_FACTORS - Human urine-15V Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V SUBJECT_SAMPLE_FACTORS - Human urine-30V Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V SUBJECT_SAMPLE_FACTORS - Human urine-45V Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V #COLLECTION CO:COLLECTION_SUMMARY NIST SRM 1950 was purchased from NIST, and HepG2 cells were purchased from the CO:COLLECTION_SUMMARY Chinese Tissue Culture Collections (CTCC, Shanghai, China). Urine was collected CO:COLLECTION_SUMMARY from volunteers. Six- to eight-week-old male C57BL/6 mice were fed a regular CO:COLLECTION_SUMMARY standard breeding diet and housed under standard pathogen-free (SPF) conditions. 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 Blood (plasma), Urine, HepG2 cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma (NIST SRM 1950): A 240 μL volume of Mix-IS-ACN was added to 60 μL of SP:SAMPLEPREP_SUMMARY NIST SRM 1950 for protein precipitation. Then, the sample was vortexed for 60 s SP:SAMPLEPREP_SUMMARY and centrifuged for 10 min at 15,000 g and 4 °C. Then, 250 μL of supernatant SP:SAMPLEPREP_SUMMARY was transferred to a new centrifuge tube for lyophilization. The residue was SP:SAMPLEPREP_SUMMARY reconstituted with 60 μL of 90% H2O/CH3OH (v/v). Urine: A 60 μL sample of SP:SAMPLEPREP_SUMMARY urine was centrifuged for 10 min at 15,000 g and 4 °C, and the supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube. Then, 30 μL Mix-IS-MeOH was added to the SP:SAMPLEPREP_SUMMARY same centrifuge tube, and the mixture was thoroughly combined on a vortex mixer SP:SAMPLEPREP_SUMMARY for 60 s. HepG2: HepG2 cells were purchased from the Chinese Tissue Culture SP:SAMPLEPREP_SUMMARY Collections (CTCC, Shanghai, China) and cultured in Dulbecco’s modified SP:SAMPLEPREP_SUMMARY Eagle’s medium (DMEM, Gibco) supplemented with 10% fetal bovine serum (FBS, SP:SAMPLEPREP_SUMMARY Gibco), 100 IU/ml penicillin and 100 µg/ml streptomycin (Gibco). These cells SP:SAMPLEPREP_SUMMARY were cultured at 37 °C in a humidified 5% CO2 atmosphere and treated within 24 SP:SAMPLEPREP_SUMMARY hours after the confluence of cells reached 80%. The culture media of the cells SP:SAMPLEPREP_SUMMARY was removed, and the cells were washed three times in phosphate-buffered saline SP:SAMPLEPREP_SUMMARY (PBS). Then, the cells were quickly frozen in liquid nitrogen and stored at -80 SP:SAMPLEPREP_SUMMARY °C before extraction. Then, 1 mL 80% CH3OH/H2O (v/v) was added to the cells, SP:SAMPLEPREP_SUMMARY and the cells were scraped with extraction solvent. Both the extract and SP:SAMPLEPREP_SUMMARY cell/debris suspension were transferred to a clean tube and thoroughly mixed on SP:SAMPLEPREP_SUMMARY a vortex mixer for 120 s. Ultrasonication at 30 Hz for 2 × 10 s was performed. SP:SAMPLEPREP_SUMMARY After being allowed to settle for 10 min, the cell extraction solution was SP:SAMPLEPREP_SUMMARY centrifuged for 15 min at 15,000 g and 4 °C. Then, 800 μL of supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube for lyophilization. The residue was SP:SAMPLEPREP_SUMMARY reconstituted with 40 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 Blank-15V Blank-30V Blank-45V NIST SRM 1950-15V NIST SRM 1950-30V NIST SRM 1950-45V HepG2 cells-15V HepG2 cells-30V HepG2 cells-45V Human urine-15V Human urine-30V Human urine-45V Factors Source:Blank | MS2 CE:15V Source:Blank | MS2 CE:30V Source:Blank | MS2 CE:45V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:45V Source:Hep G2 cells | MS2 CE:15V Source:Hep G2 cells | MS2 CE:30V Source:Hep G2 cells | MS2 CE:45V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:45V TRIMETHYLAMINE 1240 7093 7302 32570 38688 30786 39033 36077 34238 3542 3715 2930 Pyrrolidine 9701 3571 3579 1179 4806 4069 66933 63635 64471 5335 4685 6593 BUTANAL 3358 1468 1715 1090 5890 3061 954 1407 3761 1337 981 2004 N,N-Dimethylformamide 3347 10561 8206 5249 5463 1854 5081 8116 6491 6167 6816 6104 GLYCINE 325 162 199 2050 1417 1180 366 4774 1479 15001 18074 15268 TRIMETHYLAMINE N-OXIDE 21 40 27 8324 10238 7973 0 0 0 259656 246898 254506 2-Aminoethanethiol 198 174 163 1575 1414 707 783 375 269 97732 97787 89914 Dimethyl??sulfoxide 805 3012 6280 822 1880 2424 27093 26008 24351 6180 4188 7621 Dimethyl sulfoxide 3725 15380 3697 692 1880 1317 14240 7598 7583 659 4318 7621 Pyridine 12387 7359 5696 62782 53444 41940 4479 32277 6800 44612 5390 4090 Pyrimidine 1573 1341 2040 41 390 1133 3078 905 4136 550 1804 639 2-Pyrrolidinone; AIF; CE10; CorrDec 414 560 786 10877 13267 13598 8106 6473 11976 246533 250649 265996 2-Methylpyrrolidine 146 159 127 880 649 420 2490 2382 2503 31891 31578 27765 SARCOSINE 1257 1216 1390 3377 3756 3063 4257 2915 3420 375 911 2111 beta-Alanine 21 33 17 317 36 17 19287 17166 17902 882 748 1064 Aniline 596 215 416 12013 10441 11418 844 940 337 19629 21138 19782 Aniline; AIF; CE30; CorrDec 271 678 407 3037 10738 11418 1681 3701 1962 19539 5464 20322 4-Methylpyrimidine 235 253 226 407 858 1060 184 93 15 13868 15518 14111 2-HYDROXYPYRIDINE 267 230 535 2061 2267 2194 1251 647 1463 441 2399 731 Ortophosphate 15118 25617 28439 23 239 152 348654 351133 351344 451 336 628 2-Piperidone 328 87 107 47478 45387 41567 2166 3299 492 191877 181568 970560 5-VALEROLACTONE 546 374 731 110 71 662 306 104 24 0 442 56 Hexylamine 24716 177378 176896 7368 4275 5715 31978 63460 32129 3089 11241 7306 4-AMINOBUTANOIC ACID 119 61 169 471 2733 2468 2420 1130 2116 75258 107861 106313 CHOLINE 1392 1453 10615 1521270 1568311 1471374 706264 673492 632074 66301 101330 73017 BENZALDEHYDE 27 16 36 70037 69562 70992 11540 683 8947 81637 79157 73694 Catechol 9 43 26 584 165 130 27 280 50 22824 22035 20450 3-Aminophenol; LC-tDDA; CE10 212 118 173 32108 30684 32684 1243 136 624 490 4865 2534 CYTOSINE 220 392 334 551 194 228 1647 316 181 57524 55542 69076 URACIL 179 555 492 1955 2100 1004 4719 671 1149 2513 539 2528 CREATININE 31 306 229 2772 6184 8220 76 3 54 132090 136811 130468 GAMMA-CAPROLACTONE 46 55 81 935 1931 1144 404 239 575 105554 115529 114440 L-Proline 70 78 164 4179 4815 4554 231 407 523 875 941 1049 Proline 87 90 45 1183 436 2374 1756 1591 1471 80306 84923 82206 3-METHYL-2-OXOBUTANOIC ACID 274 45 79 2042 1970 2987 5379 25229 18949 8972 5072 6234 Glycocyamine 303 395 18 257 509 1817 1668 1429 2057 167368 141020 153229 INDOLE 197 84 92 7865 10699 8721 115336 108526 92405 50208 27285 32932 Norvaline 158 248 191 26759 23276 23498 117271 5765 92405 84155 264772 223503 BETAINE 22470 24257 18443 34359 29995 19833 87106 67629 86798 31126 5149 27729 Betaine; CE30 24276 16530 28612 8978 19898 26648 38365 28295 61119 10697 7999 25527 Valine 10884 8760 9654 9382 14747 21502 6598 22678 30673 53682 52981 56426 ANTHRANILATE 108 94 50 2340 2559 2854 288 208 162 871550 836112 805936 2-Hydroxybenzonitrile 141 32 43 1797 1908 1636 636 522 380 5330 5304 5974 Threonine 293 241 176 1256 2111 294 14532 10610 11957 63726 77651 66102 Indoline 62 122 115 1870 2925 2205 6231 6644 5128 53848 46437 43504 PHENYLETHANOLAMINE 63 10445 10594 6124448 5941532 5967130 8660171 229594 8352645 4560177 4430501 4406116 Benzoic acid 141229 40193 41357 41544 11049 5221 35861 39682 37062 6560 6941 7722 4-hydroxybenzaldehyde 328 532 825 9050 6463 9116 763 582 828 2313 2727 2408 Tyramine 92 196 180 198 164 355 31 52 92 31742 29373 28940 Cysteine 24 15 57 124 194 188 56 235 356 56227 57985 49550 2,4,6-Trimethylpyridine 914 1756 2415 379438 339885 384878 2120 3080 4881 599192 432248 92508 2,6-Xylidine 3353 7232 6032 834862 869415 858479 5249 4309 3728 892015 840972 871362 Nicotinamide 2712 2212 2197 63530 54177 60888 381249 378741 344180 80649 102988 70304 2-Acetylpyrazine 2090 1170 1455 5864 6384 5988 634 1103 167 1795 15440 16910 Picolinic acid 269 272 114 317 292 1138 140 1295 139 59396 55398 50106 NICOTINIC ACID 1201 951 1348 4830 3301 3706 19239 18941 23041 10525 7044 8795 4-Methoxyaniline 258 210 112 726 607 2090 705 1088 341 66179 73237 65641 Taurine; LC-tDDA; CE40 2054 1950 509 523 1331 1242 6 4 77 543 2127 7603 Taurine; LC-tDDA; CE10 148 143 104 329 1331 1242 238 250 199 4517 11973 8759 5-Methylcytosine 492 274 684 276 1148 805 895 89 383 22283 23047 15584 3-METHYLHISTAMINE 25 404 138 605 910 35 26 6 14 39210 36117 38041 4-Hydroxy-6-methyl-2-pyrone 303 865 539 464 179 510 1506 610 3568 211158 203647 198533 Maltol 585 363 514 8 994 628 3544 3934 6880 497 475 6058 3-HYDROXY-2-METHYL-4-PYRONE 975 356 483 1605 707 621 263658 274636 251655 81987 86251 78753 THYMINE 190 180 182 1465 518 604 17209 7450 14458 21818 31031 5390 Naphthalene 83 63 402 642 270 717 92 30 36 547 462 110 DL-Coniine 77 59 83 150 36 80 7856 9637 6958 203 162 211 Pyroglutamate 2035 1747 1852 102035 104854 91262 177580 203785 190135 151477 202572 232167 5-OXO-D-PROLINE 69 119 68 54054 52550 50896 1477 1631 1052 3975466 3852596 3688582 PYROGLUTAMIC ACID 68 44 107 7426 8158 8150 4068 1504 1834 3113582 3192982 3151713 delta-Aminolevulinic acid 210 72 91 213 278 257 49 80 143 135089 133996 119495 Quinoline; LC-tDDA; CE30 621 658 525 17623 17887 17372 2208 1361 1603 20830 17421 20402 Indole-3-carbinol 296 306 532 699 821 664 1961 2506 526 4001 4607 4523 Quinoline; LC-tDDA; CE20 448 192 486 7079 7157 7020 67559 75503 60382 19138 12406 15279 PIPECOLIC ACID 505 363 799 13778 12280 13039 5146 7037 6396 53867 57268 60861 PIPECOLINIC ACID 303 187 381 21210 21070 21225 16033 16234 15420 2034 4439 9112 N-acetyl putrescine 135 106 7 3 0 331 0 38 197 22749 17980 20062 5-HYDROXYINDOLE 26 27 24 19303 19750 17199 74 159 149 68886 59870 63643 CREATINE 24130 23789 23806 68389 63396 59227 98655 118127 144837 33836 181042 190358 2-Methylindole 56 74 92 151402 157997 160387 1262 955 2515 237224 229169 227856 Isoleucine 47 26 108 87484 94881 96750 42412 1473 41296 23867 119784 132705 Leucine 5677 4815 4526 1819503 1811525 1909685 4265490 4162715 4275316 496086 477668 478563 Aspartate 2044 1727 1405 1410 1881 2024 107476 92899 97804 2445 5565 5628 2-Oxindole; LC-tDDA; CE20 81 120 123 1245 20560 1519 269 57 49 563532 978718 926609 2-Oxindole; LC-tDDA; CE10 157 63 80 93 105 89 33 359 407 425156 228940 194335 2-Oxindole; LC-tDDA; CE40 125 105 184 21016 20446 19984 38 303 245 168828 151338 159244 2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 529 78 100 1085 1039 1486 848 884 702 32401 33411 35197 2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 156 117 225 1427 1082 1265 739 218 125 404437 415899 389115 N-METHYLNICOTINAMIDE 88 92 148 1710 1772 2003 353 738 508 581123 585816 517946 2-Benzoxazolinone 73 29 53 240 159 131 131 80 377 79142 73723 69492 Adenine 1300 1071 1527 20447 25440 28211 67088 66880 58311 924306 912474 804179 P-OCTOPAMINE 3097 3223 3395 165818 168523 177184 818535 874097 773807 252330 259387 264761 2-Aminoacetophenone 116 168 242 37973 9576 33493 16920 17521 15398 15203 17354 60710 2-PHENYLACETAMIDE 167 103 332 6897 8964 7611 2152 1488 2198 451026 412473 400083 Hypoxanthine 34 25 40 186 276 109 59 306 25 7446 6727 5952 Thionin 15 40 40 278 176 187 123 184 187 9630 1650 7478 P-ANISALDEHYDE 169 271 96 485 845 451 1740 795 2543 39036 9720 28864 1-METHYLNICOTINAMIDE 814 1080 1162 537 833 630 298 112 32 212148 247191 226856 4-AMINOBENZOIC ACID 131 121 133 345 472 324 79 405 1270 3889 3587 3960 Trigonelline 741 523 726 27489 29594 24821 30956 26353 27904 48762 174213 34126 2-Aminobenzoic acid 172 109 114 420 160 267 405 220 375 1214 3711 3553 Salicylic acid 34 33 57 9090 7980 7785 457 676 730 284 409 1155 3-HYDROXYBENZOIC ACID 51 184 78 496 376 440 7299 1293 7120 13642 17041 19078 UROCANATE 181 374 647 2618 2829 3052 1669 1033 472 122963 122395 118546 Isophorone 815 325 209 189 526 901 110 282 36 2412 1958 2644 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 43 126 109 296 215 570 111 370 51 93460 91183 89507 Gentisyl alcohol 51 89 35 211 51 222 111 324 43 116568 113779 108895 Methylimidazoleacetic acid; LC-tDDA; CE30 142 24 53 3236 2731 4014 532 77 2420 206127 213442 194762 4-Hydroxyquinoline 60 83 97 1714 1618 1449 495 185 355 530084 503811 465338 4-Methyl-5-thiazoleethanol 215 181 242 263 0 486 65496 55912 45916 3967 6785 10423 2-Naphthylamine 404 81 132 285177 253046 266891 5953 277 3931 443293 402336 396238 L-beta-Homoleucine 1160 518 613 236912 232194 242050 858 3997 2876 226817 220966 461999 Tripropilamine 800 678 701 126 45 24 254526 40334 248132 6 8 7 2-Naphthalenol 169 80 40 162 265 163 131 120 160 31785 25204 23481 6-Quinolinol 82 109 136 1579 1309 1618 9541 2532 8619 199154 190942 185944 Quinolone 215 104 82 2798 3360 2715 1607 1740 1797 92624 92476 84527 3-Formylindole 446 87 39 30493 26638 30970 277229 332103 277446 114452 95115 84180 2-Hydroxyquinoline 118 69 71 343 759 544 615 612 573 557 1441 688 8-Hydroxyquinoline 165 44 48 780 696 528 410 493 105 2314 748 1585 4-Acetamidobutyric acid 74 162 160 1857 2031 1694 2439 65 1097 84115 83256 85148 4-GUANIDINOBUTANOATE 192 146 188 138 71 358 17888 17438 18951 423666 333483 400516 DEOXYCARNITINE 169 558 157 14238 12743 12494 64292 52678 53817 21483 14301 13840 L-beta-Homoisoleucine 60 33 36 53 21 112 32729 38006 31253 1390 213 60 Spermidine 25596 4594 1787 374 147 378 255198 260781 252535 2352 4321 2032 Coumaric acid (isomer of 189, 194) 103 71 67 1272 875 926 315 42 243 144233 146930 143951 COUMARIN 766 805 710 31503 28389 33746 180769 190220 180485 70160 69381 70367 Glutamine 1591 1227 1245 7116 6572 9460 70866 60841 64768 16988 24474 14095 L-Glutamine 147 454 358 414 552 859 641 467 1177 217499 218277 203048 Methyl trans-styryl ketone 1056 397 161 40 39 206 44541 37983 37800 575 1099 343 Lysine; LC-tDDA; CE40 362 270 407 7839 7168 7175 4296 4656 4716 16366 19309 18050 Lysine 49 58 34 633 267 167 30 109 46 3206 753 1914 Glutamic acid 9893 9640 11607 427 5035 447 592 997 759 59 79 65 L-Glutamic acid 37 83 24 73 213 137 895 347 1540 23388 25451 21411 Glutamate 657 424 482 2060 1715 6358 48531 46267 47110 4294 4618 4116 Phthalic acid 56497 30975 37809 14787 44523 53964 31917 32230 40468 50794 57469 42960 CINNAMIC ACID 163 141 214 435 665 563 678 395 141 5319 7606 5659 CARVONE 94 94 149 58 355 360 265 50 128 60952 57827 55413 Methionine 68 24 26 339 55 186 50 90 22 10248 11050 9422 PYRIDOXAL 178 155 52 351 506 176 494 1192 383 38042 45310 40638 Divarinol 211 136 196 1458 899 1127 73 5 161 580126 622367 542519 Thymol 448 245 145 473 515 561 162 152 38 19364 19477 12297 Guanine 605 664 858 154 1443 1420 365 394 521 7057 8620 6555 Acenapthylene 246 213 286 6217 5975 5085 50 14 71 269 1003 84 Acetaminophen 37 243 144 49141 47136 46651 260 2772 2564 89576 17179 16417 4-ACETAMIDOPHENOL 41 65 92 266189 251834 273342 76 363 1655 656 1142 1435 Xanthine 62 14 54 715 945 840 505 568 695 238 507 1988 4-HYDROXYPHENYL ACETIC ACID 94 12 31 537 423 567 175 25 263 93498 84741 77046 Nudifloramide; LC-tDDA; CE20 341 338 291 79619 75401 82233 8004 10630 6953 1803404 1716623 1669891 10-HYDROXYDECANOATE 103 258 487 1594 747 601 150 158 35 112102 114695 106466 5-AMINOLEVULINIC ACID 69 114 9 55 797 1117 252 386 133 6662 5581 4475 Histidine 91 82 116 823 282 763 248 58 186 2800 4962 1736 L-Histidine 1699 1583 2123 25031 23686 24596 9960 10691 11300 507644 549371 522328 1,5-Naphthalenediamine 85 185 39 18301 22091 17998 143354 162543 133999 83602 68538 57431 6-methoxyquinoline 261 51 71 1413 1293 2026 25528 25549 22990 35136 33752 31742 INDOLEACETALDEHYDE 130 38 87 7292 6853 6878 139 400 149 8545 8112 7989 N-Isovalerylglycine 146 92 178 160 134 152 109 248 331 814 683 1754 ISOVALERYLGLYCINE 113 142 86 149 66 333 262 897 675 86566 80323 84658 2-Aminocaprylic acid; LC-tDDA; CE20 3 12 17 1385 1447 1068 0 0 0 151660 144919 124833 5-Aminovaleric acid betaine 247 184 226 43679 41901 41410 6915 5204 4980 113145 112746 112659 4-Methylcoumarin 227 34 60 319 451 697 185 166 259 27203 28467 25474 Tryptamine 31 33 95 193 248 186 569 65 359 4445 3945 4222 N6-Methyl-lysine; AIF; CE0; CorrDec 115 16 4 611 67 90 270 0 22 58 149 35 2,8-Quinolinediol; AIF; CE10; CorrDec 34 36 57 411 288 184 308 755 149 35418 37416 41361 2,8-Quinolinediol 117 47 32 793 267 857 144 77 178 8756 9291 7953 1H-indole-3-carboxylic acid 68 10 32 1259 1671 1288 28 25 90 282335 288037 276276 Glutamic acid gamma methyl ester 354 360 367 748 1045 79 145762 158341 145554 18359 18690 23343 INDOLE-3-ETHANOL 92 59 53 311 156 248 24 215 192 2117 1803 1937 CARNITINE 1533 5779 1143 616296 602114 591303 267504 30626 34929 361691 401409 376437 1,6-ANHYDRO-B-GLUCOSE 374 741 81 2150 2041 1903 773 537 492 1470 2375 1353 Valerophenone 2658 1139 1065 145 1053 649 248 198 291 304 566 1031 Nicotine 39682 59754 50719 9659 5607 7255 33345 34547 33171 4053 3525 6356 N-Acetyl-cysteine; LC-tDDA; CE10 127 25 55 153 113 187 19 19 76 24978 30986 26551 N-Acetyl-cysteine; LC-tDDA; CE20 51 28 79 38 418 168 299 205 297 85909 96950 93314 PHENYLALANINE 77 106 87 680 1024 464 6 34 10 414044 419972 399129 N-(2-Phenylethyl)acetamide 27 57 70 98 151 120 175 284 51 2875 2212 3660 Ethylparaben 40 48 41 69 301 497 137 964 49 70634 72127 69830 (S)-(-)-Perillic acid 107 104 206 667 2 10 341 149 154 247 226 62 7-Methylguanine; LC-tDDA; CE20 103 199 51 3690 1187 3227 2708 2271 3374 1068870 953782 882506 O6-MeG 135 208 175 1183 1100 1497 21610 24786 18028 364034 481865 339954 L-Phenylalanine 82 46 41 1442 1240 1093 2955 3419 2768 30297 40074 35306 1-Methylxanthine 29 32 38 18360 15547 26518 478 0 64 75823 75082 84870 Paeonol 156 66 88 980 713 899 43 34 108 222236 230103 222114 Uric acid 26 42 105 10315 8830 6996 477 588 215 5202 4535 13873 Pyridoxamine 110 59 189 2675 2769 3870 2664 2310 1853 2188 2927 2443 3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec 37 10 17 2036 2371 2267 15 102 32 1639891 1686521 1612154 PYRIDOXINE 685 522 402 4503 2502 2853 173282 192903 164502 171770 47871 66148 3-Methylhistidine 434 71 149 4965 7154 6649 43 144 23 824508 863842 851534 IS_PHENYLALANINE-2,3,4,5,6-D5 53 51 55 399654 390928 385344 31882 1483 22070 321746 325990 323910 Gabapentin 31 38 71 30478 32107 32048 14 8 26 521 155 688 Suberic acid 67 439 407 509 399 581 26636 31699 25361 1898 2189 1441 Quinaldic acid 195 50 33 218 257 340 94 39 121 51686 54220 47987 2-QUINOLINECARBOXYLIC ACID 147 63 94 1212 1015 1204 492 791 346 14793 12369 11754 4-Quinolinecarboxylic acid 567 388 304 696 476 53 129378 119422 119136 4046 4510 7019 HEXANOYLGLYCINE 146 38 29 116 339 130 31 185 7 8417 7973 7341 N-Acetyl-leucine; LC-tDDA; CE20 20 44 60 311 285 207 570 455 338 25402 26349 21548 L-Arginine 458 164 382 23125 8212 15019 27225 23558 5786 3505 3922 515 N6,N6-dimethyllysine 7 11 36 1204 892 948 28 7 177 66312 74770 66496 N-ACETYL-ASPARTIC ACID 1734 1090 1206 1471 3023 3182 53227 54774 60636 14962 13861 13056 5-methoxyindole-3-carbaldehyde 454 88 82 115223 116772 123798 38478 41326 14375 7259 2364 6837 INDOLEACETIC ACID 124 61 64 51452 51541 50012 1589 3071 1633 171940 175151 177511 trans-Ferulic acid; [M+H-H2O]+ 150 86 442 1952 1775 1658 865 726 1142 128993 129086 119205 FERULATE 305 155 296 267 388 147 230 66 223 193 702 977 Cotinine 348 571 118 102800 99358 124287 606 190 375 2194 3150 2242 Alliin; LC-tDDA; CE20 316 95 90 1639 870 1023 0 494 85 452255 490766 472719 DEP_178.1226_15.3 5970 6316 6300 8800 8824 9962 4371 7060 9642 13480 15836 14850 Cysteinylglycine 796 567 745 89 316 2 27079 26362 25877 832 362 7960 4-(Dimethylamino)phenylthiocyanate 153 123 21 2782 2998 2713 1010 837 845 11887 9515 9941 Coniferaldehyde 167 74 37 547 233 130 656 394 254 22094 18916 20421 Hippuric acid 75 124 44 616 593 680 344 103 97 11561 11656 12784 HIPPURATE 30 40 40 20009 19487 19525 4162 4333 4035 2899521 2782792 2712406 D-(+)-Glucosamine 321 251 461 202 343 653 2388 2596 3063 23433 25286 22120 N7-Et-G 107 94 130 8395 7051 4837 1202 1143 2395 129746 168614 109628 Phenacetin 100 118 52 143 238 243 147 177 486 18766 23387 17756 D-beta-Homophenylalanine 112 52 77 291 264 924 21609 24724 20552 484 3224 1798 NICOTINURIC ACID 80 50 113 6384 5778 5191 168 706 86 1553319 1492082 1351907 PARAXANTHINE 139 42 60 508449 499253 508196 219 399 39 122774 119021 109680 THEOBROMINE 90 91 128 220117 211333 209681 173 354 178 44523 45106 50367 Tyrosine 119 33 35 2661 2608 2337 811 88 575 54458 49709 50586 Etilefrine 19 43 36 25 286 149 0 7 0 3 810 1579 HYDROXYPHENYLLACTIC ACID 20 10 37 126 43 214 42 299 312 4349 4239 5462 4-Pyridoxic acid 27 113 28 4382 2275 4076 7350 4139 3614 206413 190628 169141 Phosphorylcholine; LC-tDDA; CE10 70 224 22 969 1621 319 28916 29335 30058 56 271 24 Phosphorylcholine; LC-tDDA; CE20 30 89 149 42327 38160 37903 341 546 756 198 234 373 Phosphorylcholine; LC-tDDA; CE40 137 109 21 121536 131121 115734 2850 3272 3275 375 387 177 O-Phosphocholine 374 238 153 3692 2731 3473 19980 25576 25448 38 231 248 gamma-Undecalactone 153 222 72 184 220 322 258 476 340 194 31 127 Ecgonine 533 663 546 41186 42008 34969 372 152 738 3146 665 8625 Tributylamine 376 196 342 17 49 42 7036 34499 27477 211 316 7 Atrazine-desethyl 567 51 66 4771 3738 3355 55899 76015 58037 2061 6752 11569 Deethylatrazine 238 25 40 90989 93122 89873 2916 2653 4583 127625 134777 119196 METHYL INDOLE-3-ACETATE 284 47 20 7133768 6706050 6445604 93282 888 74643 10942704 10761999 10220968 N8-Acetylspermidine 484 42 31 6928 4905 3963 5233 3033 2882 32302 54656 44729 Azelaic acid 79 129 131 4 354 0 309 179 141 2792 3147 4507 Glycylleucine 50 33 46 175 360 228 3193 3944 3243 982 785 891 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 53 103 87 7492 5085 6592 538 1086 619 498378 520942 503303 Kynurenic acid 30 4 18 4540 5125 4959 412 104 406 1963127 1940459 1823656 N-Acetylglutamic acid 488 143 146 65 71 123 6476 10642 7563 6522 7050 5903 INDOLEPROPIONIC ACID 83 70 97 25488 24555 21506 34 65 43 4494 8358 4408 1-(4-Methoxyphenyl)-1-pentene-3-one 29 106 38 472 232 311 141 22 30 85180 83440 74903 5-Hydroxyindole-3-acetic acid 32 37 23 1609 850 1194 10210 2440 10477 212567 207664 207845 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 62 30 59 69 230 432 266 584 445 24432 24921 21527 5-Hydroxyindoleacetic acid 103 27 51 1037 806 309 10401 13098 10715 213047 211037 206104 Diethyltoluamide 1125 2647 2882 15798 11923 13211 1048 932 890 558 559 1158 DEET 106 85 259 534 101 91 278 409 644 990 16259 3703 Phenylacetylglycine; LC-tDDA; CE10 70 86 30 287 202 322 18499 19778 18071 55295 61201 56226 m-Cumenyl methylcarbamate 8217 7955 7955 467 558 1322 1064 951 487 9 288 1248 4-Hexyloxyaniline 44 39 37 64 35 43 8 60 18 4638 4403 5250 FERULIC ACID 33 61 30 229 387 330 7 109 10 1552 3363 898 4-Aminohippuric acid; AIF; CE0; MS2Dec 58 48 34 419 660 787 68 111 336 277367 283774 251748 CAFFEINE 72 32 76 1193002 1145155 1148185 954 119 973 6930 4735 5473 4-Hexylresorcinol 562 172 509 13773 13159 13799 244 1774 275 8383 8012 8357 o-Hydroxyhippuric acid 10 35 7 4156 3304 3553 0 0 0 57319 58906 54817 4-Hydroxyhippuric acid 27 11 7 768 1095 1392 96 60 19 824020 786526 742537 Methyltyrosinate 26 33 65 118 102 165 1481 15621 1548 23355 23930 21349 1,7-Dimethyluric acid 144 66 106 7671 8411 8024 488 9 4 56421 56857 58114 ortho-Chlorophenylpiperazine 150 54 48 1874 1346 3354 16 178 265 160276 160797 166087 Xanthoxylin 126 19 60 193 27 115 132 418 161 144241 141958 128800 Loliolide 287 304 216 2429 1996 2832 11315 10737 7853 17044 18699 19897 NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 66 31 129 104891 99203 107386 7184 8583 7810 128150 127826 124581 3,4-Dihydroxy-L-phenylalanine 97 13 54 869 1806 1832 5204 8283 4723 27907 26908 16704 Azacyclotridecan-2-one 1543 3099 3369 2047 2407 2826 12869 14805 15042 1507 1274 2357 gamma-Dodecalactone 459 595 571 1073 850 328 4388 3354 3484 590 332 368 Ecgonine-methyl-ester (EME) 41 81 101 619 678 838 27 0 55 253940 254958 254570 Thiabendazole 4 4 7 3763 3648 3601 781 1115 629 139455 156004 145048 PSICOSE 18717 15732 4094 2701010 2747304 2768600 550754 481668 480372 32702 81305 69986 Vasicinone 72 47 48 3688 3882 4808 10909 10344 8634 318171 348362 335273 NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 136 59 12 7 2 2 8 12 60 1015 1587 729 Leucyl-Alanine; LC-tDDA; CE40 41 12 31 73 204 106 770 113 207 2079 4240 2126 Spermine 14479 13820 8433 1715 427 793 69652 65219 60740 10808 14058 8439 Acetylcarnitine 1053 537 616 69381 74440 58848 414563 457263 453657 65526 61551 59954 L-Tryptophan 1626 510 1384 1504429 1392720 1364521 30487 2284 22697 2965350 2904692 2788014 Tryptophan 1051 1534 1233 7393 4618 3329 825 1004 2619 12895 9704 11234 Xanthurenic acid 16 6 9 625 593 1037 448 643 416 339877 254209 286476 INDOLELACTIC ACID 298 135 252 30742 28719 31355 1814 2085 1543 68073 65354 58923 N-(CINNAMOYL)GLYCINE 385 207 404 825 503 882 1225 1144 2286 40258 43365 41528 Dehydrosalsolidine 98 73 143 11 60 48 10 186 584 956 453 138 Ibuprofen 115 113 28 198 60 55 129 34 128 3667 1094 873 2,6-di-tert-Butylphenol 948 187 241 0 0 872 680 206 349 557 124 355 N-Acetylphenylalanine 27 64 23 527 509 530 2092 2688 1630 23928 26291 23962 Kynurenine 59 86 40 42371 39824 44878 807 111 771 172533 179804 166804 Pilocarpine 72 24 72 720 709 830 486 878 424 1243 1045 2181 IS_TRYPTOPHAN-2,4,5,6,7-D5 26 467 789 144893 110571 144572 1039477 167694 983948 309035 283645 249920 Cyclo(Leu-Pro) 89 69 40 22457 21622 23203 629 855 649 71565 55681 54903 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol 111 41 144 96 49 60 0 11 31 294 204 840 Propionyl-carnitine 493 353 402 136433 142810 153008 237639 27924 230307 325118 306964 309708 Ethoxyquin 62 24 118 9380 9171 7205 112 74 93 97 67 21 N-Acetyl-5-hydroxytryptamine 70 64 37 49 31 51 7291 7224 6598 1021 1207 866 Serylleucine 46 24 27 72 22 181 45 159 138 2251 262 157 Pterosin B 225 112 41 604 704 296 322 0 103 66042 40688 34198 4,6-Di-tert-butyl-m-cresol 12934 3051 3743 380 452 435 2049 1672 1064 1102 1037 985 4-Nonylphenol 14886 15793 16987 83 722 38 5346 7429 4775 1777 1682 1745 Pantothenate 33 14 43 16830 15065 16182 412010 12624 463931 577035 566453 541052 Diethyl-phthalate 3222 1888 1099 112228 121638 132388 1452 2139 1786 232312 235535 241073 Mono-iso-butyl phthalate 26278 10544 6950 13206 18513 9687 10160 7755 11628 6065 7237 7835 N-Acetyl-tyrosine; LC-tDDA; CE20 41 58 100 255 350 106 3270 355 2922 26045 27590 24609 4-Hydroxybenzoylcholine 30133 28915 29632 7051 7465 6837 29122 28248 28221 6239 6163 6059 2-Hydroxychalcone 93 40 29 105 115 38 68 190 119 3632 3709 1937 (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 58 23 105 218 304 470 177 47 108 247366 222688 202473 Dicyclohexylurea 395296 34 31 62 277 86 718 1547 701 2394 1104 327 Urolithin A 12 13 7 168 78 163 14 0 0 81467 84924 75880 Dodecanedioic acid 140 55 41 8920 10057 11600 302 401 306 26298 27871 21218 Ergothioneine; LC-tDDA; CE30 161 56 27 86 83 234 156 109 0 528 273 868 N,N-Dimethyldodecylamine N-oxide 5812 733 912 1826 1647 8858 3447 57032 6934 2318 2306 2130 Lauryldimethylamine Oxide 6087 15 54 8760 9470 8466 0 7 105 2318 2306 2130 Naproxen 158 94 50 33103 38159 26700 62 128 0 2 689 27 7-Diethylamino-4-methylcoumarin 11 16 31 135 68 190 0 0 0 295 614 8 Isobutyryl-carnitine; LC-tDDA; CE10 334 46 30 3709 3572 2890 372739 415627 321225 145384 121905 140897 Butyryl-carnitine; AIF; CE10; CorrDec 33 72 15 75416 68892 72275 10258 1146 10347 1660426 1404678 1211378 Threonylleucine (isomer of 809, 926) 14 8 21 42 20 118 399 523 588 4529 3374 2917 (+)-Costunolide 72 19 44 112 105 105 28 9 0 5455 1941 9147 Pterosin G 46 17 43 680 583 1364 130 8 153 98125 95139 113357 Walleminone 291 129 347 209 248 33 201 310 543 1010 1088 314 Dropropizine 27 15 24 48 14 61 52 192 175 576 181 62 5-hydroxyculmorin 132 570 68 1827 1636 1956 121 35 32 18734 18274 16513 Velvione 378 130 126 557 755 863 363 279 323 26 191 67 Ketamine 73 8 22 50655 47977 47343 2 144 39 29731 20037 30064 Mefenamic acid 17 81 37 30543 27371 31522 4 787 8 12 88 253 Dihydrobiopterin 78 45 92 12 162 96 4798 5946 4171 60371 44525 44717 Albuterol 187 40 22 64 112 13 84 559 20 264864 258667 251405 dimethyl(tetradecyl)amine 1990 251 482 1223 713 402 90 19 55 758 1274 1001 dioctylamine 28 25 0 43770 43147 39805 11 0 0 42216 40232 43039 7,8-dimethylalloxazine (lumichrome) 245 177 139 567 538 436 159583 172259 145208 1625 382 1406 Thymidine; LC-tDDA; CE30 12 16 16 86 93 40 760 1105 921 3045 5303 765 Equol 21 22 17 70 103 132 192 310 202 241401 248561 241205 N-ACETYLGALACTOSAMINE 305 145 191 2026 2026 2423 15941 11775 12261 56441 58847 33015 N-lauroylethanolamine 8712 1378 1483 43 21 36 2471 1906 2820 56 25 35 Biotin 27 64 32 307 447 336 1708 2749 2219 14085 12833 11776 Leucyl-leucine; LC-tDDA; CE40 61 94 121 5348 5011 5239 356 840 285 7005 8703 6864 Leucyl-leucine; LC-tDDA; CE30 18 37 12 82 79 409 564 412 285 35301 34708 32118 Valeryl-carnitine; AIF; CE10; CorrDec 36 26 22 10312 10061 9373 3224 4259 2656 321951 236611 262166 Indole-3-acetyl-L-alanine 29 24 14 526 333 394 62 18 0 112630 104936 98038 N-Acetyl-tryptophan; LC-tDDA; CE40 28 18 18 886 814 605 7709 8971 8405 38059 36302 33288 Atractylenolide III 58 14 41 7770 7239 6896 11 530 106 10621 10380 10245 Tryptophan betaine 10 11 17 111489 112489 110328 740 147 832 169723 173759 155430 Meperidine 71 32 42 88 12 0 10 102 0 287 203 753 Pterosin A 5 64 19 70 35 126 0 28 1 1736 3491 3707 4,4'-Sulfonyldiphenol 9 34 6 44 168 198 14460 17161 12020 155 88 10 Lidocaine-N-Oxide 17 31 13 65 79 58 87 45 138 22 203 30 2-Deoxyadenosine; LC-tDDA; CE10 62 61 44 1 77 273 537 951 771 6489 5679 5214 6-Methylflavonol 36 22 10 9 40 9 0 0 1 128 202 585 Phenytoin 40 10 41 21224 20054 20353 2 0 2 2300 2324 132 NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 85 82 10 26482 22440 25979 0 8 0 4588 7163 5122 Anabasamine 81 37 13 1202 864 635 966 302 1222 330719 337116 316372 1-Dodecyl-2-pyrrolidinone 185 69 27 22042 11566 13682 94 3894 108 2211 4472 3574 Daidzein 0 18 5 83 242 48 14 0 0 72992 68765 61225 Liquiritigenin 4 18 9 24 28 76 0 0 0 21350 30726 24463 1,4-Chrysenequinone 155 50 33 79 85 58 28833 33013 27318 1702 998 1531 SN-GLYCERO-3-PHOSPHOCHOLINE 4502 3224 924 6006 4556 6078 4701 3449 4730 16561 11028 12648 Lauric isopropanolamide 2662 343 584 319 743 364 27 0 0 195 663 191 dibutyladipate 24981 4962 4783 349 265 295 6787 6380 7493 49 78 53 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin 189 151 226 226 86 160 2559 2859 2225 2 0 613 Hexanoyl-L-Carnitine 36 44 21 34398 33224 33308 303 4963 498 102236 101203 99088 Hexanoyl-carnitine; AIF; CE30; CorrDec 266 32 233 3124 2932 2006 259118 258572 232185 17112 18127 99088 ALPHA-D-GLUCOSE 1-PHOSPHATE 268 78 128 353 21 249 1627 1612 1654 1699 1616 445 Diaveridine 13 13 15 13108 15429 12237 4293 201 2379 59244 62327 50083 gamma-Glutamylleucine 23 57 89 11508 3000 2149 108837 117888 96174 587403 597130 567144 Flumequine 12 6 18 126 44 72 210 214 0 1892 1577 3702 Tramadol 35 11 13 10738 10126 11225 0 33 1 118 176 2 2',2'-Difluoro-2'-deoxyuridine 14 24 19 86 119 76 6120 6814 6679 190 161 1102 THIAMINE 6773 1518 1678 62 29 58 5013 1486 5693 1179 203 448 Phenylacetylglutamine 21 17 18 197854 192769 187648 545 154 590 24026838 22696704 23447550 Magnolol 40 19 11 272 9 25 83 80 458 3688 4187 4602 Caffeoylcholine 77 24 14 317 230 159 10476 11812 8910 393981 398253 351992 Formononetin 46 21 45 8773 9996 11496 2591 628 326 179898 97874 185751 Atenolol 9 26 12 19066 20502 20630 1 132 67 220 160 2 Tri-N-butyl phosphate 529 81 178 44376 39967 49731 386 1691 147 3663 3178 3158 Adenosine 2941 2664 2105 176 15 150 310691 328864 267359 203218 211439 199274 Atenolol acid 41 15 103 12283 12016 12203 71 137 17 2515 2377 2861 Inosine 203 106 62 30 165 224 53095 55219 39715 11559 18478 14472 N-Acetylcarnosine 74 41 92 435 819 580 0 123 0 120776 95857 93203 Estrone 8 10 7 81 118 46 9 262 238 2311 1174 469 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 12 14 34 137 149 175 1030 1035 831 18588 21824 20561 h_60_epimethendiol 109 126 217 393015 371445 400919 2586 3607 2386 116 36 93 Genistein 11 18 14 40 48 43 1 0 0 7932 12898 12113 Nordiazepam 1 0 17 25545 27490 25886 0 0 0 0 0 0 17beta-Trenbolone 7 4 6 35 46 62 79 19 32 2352 1995 1295 Estriol 11 24 10 1469 3228 3989 0 330 4 201257 206914 172574 Citrinin 22 21 10 110 104 14 58 34 90 294 2924 1331 5,6-Benzoflavone 11 10 19 144 38 36 7469 8091 7601 583 2277 264 Galaxolidone 13 13 8 43 138 106 11 88 33 9022 9010 6842 Sclareol 253 41 117 349 105 195 358 1102 595 0 31 16 Lauryldiethanolamine 4713 645 519 37946 37193 37288 9005 8596 11722 9186 9237 7066 Flufenacet ESA 9 4 7 12 25 58 1 0 3 92 147 82 MMV688469 556 424 382 289 259 403 39465 42326 35294 12945 4231 6054 Glutaryl-carnitine; AIF; CE10; MS2Dec 37 41 35 32 388 385 262 154 0 82045 80531 67874 Glutaryl-carnitine; AIF; CE30; CorrDec 67 41 44 6349 8093 8778 2927 2664 556 543405 540439 529111 FA 18:3+1O 1139 100 112 682 342 76 933 944 824 241 414 847 y-Linolenic acid 473 130 82 159 1181 544 38 220 292 363 272 359 Triphenylphosphine oxide 778 534 740 23938 24048 25172 354 333 388 22837 22844 23978 Di-n-butyl phthalate 40134 73125 35494 232445 233392 152098 28633 36561 24038 83253 45976 75038 Diisobutyl phthalate 5214 13409 18270 73230 57721 56202 6977 790 1260 50727 62334 89033 Dibutylphthalate 75133 9033 44085 56951 43172 41400 52935 53637 60034 35601 36859 43744 LINOLENIC ACID 55 181 91 173937 104532 136792 457 100 690 191 82 241 Feruloylcholine 198 239 393 17412 16858 17862 507 181 866 1424 1474 1309 ASP-PHE 11 10 30 1836 1823 2217 568 585 311 376474 388053 361676 Enterolactone 4 6 7 34 43 52 0 0 0 6 1485 16 Linoleic acid 4225 830 976 3363 2707 3696 1927 2884 1462 647 416 328 N6-Me-Adenosine 8 5 6 6070 7334 7027 526 157 5 28839 24279 24140 Oleamide 45938 21231 18061 198068 187941 188776 13682 10145 8690 23191 22009 17239 Laurocapram 48104 22413 18200 19362 14164 11339 66965 62309 54303 2337 3594 16861 Dodemorph 1257 283 294 5334 3624 3377 3872 5252 7333 66 228 947 Hexaethylene glycol 183 455 566 31819 29207 30817 10294 11665 9315 33356 32373 31081 ELAIDIC ACID 321 602 362 496754 520265 507646 1233 1125 1120 1110 1505 1476 Guanosine 198 164 266 0 77 51 23765 22279 24190 3941 8633 6978 Stearamide 490 805 327 39442 37682 41779 1036 786 618 10818 11605 10183 Glycitein 18 20 9 92 56 8 0 0 16 32076 32999 25518 Diazepam 20 3 31 13158 14787 15331 0 12 0 149 102 116 Acacetin 78 10 11 9962 10125 10181 0 0 0 85 216 119 Xanthosine 78 43 36 189 114 248 566 1151 827 22653 30453 8465 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] 98 91 10 26 132 193 10 3 57 828 356 223 GLYCEROL-MYRISTATE 92 49 45 0 0 0 9 0 0 56 81 34 N-Acetylcytidine 25 4 20 819 721 681 308 340 557 125803 143663 144359 Piperine 7 3 11 391553 374510 399622 0 0 0 52 108 157 Morphine 0 3 30 32 24 39 47 64 58 1105 975 1163 Octenoyl-carnitine; LC-tDDA; CE10 107 11 19 11674 10185 9050 6 7 24 79423 49626 53032 Pentadecanoyl Ethanolamide 22 30 50 272 162 13 146 61 187 30 21 52 C17_Sphingosine 347 71 95 36 53 39 5246 338 2716 16 2 30 (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 12 4 14 21377 20796 21385 10 18 89 597264 543612 547506 4-Androstene-3,17-dione 32 23 15 915 960 1189 11 9 0 106817 115596 93013 NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 412 93 62 892 891 882 2986 5265 5183 85 86 75 h_52_drostanolone-m 180 53 185 364 211 269 1558 1857 1739 89 12 33 C.I. Basic Red 9 42 40 10 11395 12077 11805 11 0 6 14392 10114 10807 OCTANOYLCARNITINE 133 15 4 2773 3318 3234 0 0 0 996711 960043 925879 Lauryl diethanolamide 24183 5643 5786 294 306 545 7873 6982 4690 74 65 67 Sphinganine (C17 base) 4 0 23 9 4 1 62 26 28 12 1 0 OPHTHALMIC ACID 138 73 78 7 2 1 17513 18694 13953 32665 19164 30084 Benzoylecgonine 175 70 33 121 94 136 0 579 561 2621 510 2840 Adipoyl-carnitine; LC-tDDA; CE10 8 3 4 14134 13273 14045 90 96 42 3557 3963 3590 Adipoyl-carnitine; LC-tDDA; CE20 21 3 3 3474 3182 3051 158 265 157 933500 1054968 901425 Adipoyl-carnitine; LC-tDDA; CE40 2 4 9 3668 3472 2833 118 0 76 382195 410480 399927 ANDROSTERONE 17 63 10 1455 3389 1938 30 45 0 150361 162806 162583 FA 18:2+O 778 161 33 882 1780 344 27 313 50 488 477 596 9-HOTrE 145 137 13 82 561 509 0 0 35 2592 3326 2248 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 1 65 81 30 191 257 4 32 0 3871 2255 2626 N-Acetylmuramic Acid 53 62 15 113 101 67 0 548 371 1755 846 1978 NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 20 11 9 75 6 21 116 304 222 16543 15537 15310 OCP_295.0845_17.0 22 6 24 251 232 199 52 87 31 43709 52285 38825 Troxipide 15 13 10 1741 1799 1825 377 81 457 13676 12130 11209 [6]-Gingerol 1334 65 38 6036 6470 6448 1161 1881 975 5473 5759 5224 9-HODE 179 81 85 557 519 424 242 13 134 717 603 1468 13-OxoODE 692 108 157 1153 580 746 1694 1680 1447 673 198 1386 Dothiepin 2 5 9 44 173 51 20 90 73 142868 158820 135219 Disulfiram 14682 4319 4768 0 87 44 1775 2201 2002 0 92 3 4-(2,5-Diethoxy-4-nitrophenyl)morpholine 3 20 24 159 44 425 19 35 54 584885 545643 523803 Norethindrone 16 14 11 21 31 38 98 2 17 2311 2262 3038 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 645 30 48 281 465 384 4 22 0 644 508 597 5-S-Methylthioadenosine; LC-tDDA; CE30 144 38 69 319 0 243 25855 28456 5726 7241 6830 6547 Methylthioadenosine 34 90 32 262 946 229 26688 780 21610 115194 96275 107488 5-OHMe-Ur 10 7 15 651 447 205 739 955 90 56847 54045 56810 N1-Methylguanosine; LC-tDDA; CE40 7 16 2 568 311 174 1885 2402 1230 291364 309278 257756 Roquefortine A 3 10 6 10 26 55 71 1 33 222 1541 146 9(10)-EpOME-[d4] 1256 277 318 789 404 1359 1376 1561 1702 424 127 328 12(13)-EpOME-[d4] 31 62 17 333 602 374 13 174 14 71 61 98 Lycopsamine 6 8 12 129 97 221 91 156 101 526902 592362 499417 D-sphingosine 2331 25 39 29741 41808 42517 5956 965 584 1359 1122 1160 DErySphingosine 48 15 37 407 522 725 150584 161463 111828 145 116 44 Chrysoeriol 35 25 7 57 54 274 0 154 0 1115 2332 6 Nordihydroguaiaretic acid 2856 8228 12634 29373 27442 25867 19294 27387 25406 53671 43566 22253 Trachelanthine 25 34 4 1461 1405 1395 325 166 184 629659 676256 616390 SPHINGANINE 13 15 48 46 121 53 76465 84734 70216 11 16 18 2,2'-(Tetradecylimino)diethanol 1234 8 4 8894 9558 9068 6 0 2 1550 1777 1301 17-Methyltestosterone 418 43 72 9884 7514 7186 4444 2003 4164 62 62 35 Methyltestosterone 1123 158 248 1462 457 542 6560 6461 6874 60 90 40 NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match] 193 21 39 96374 72539 84990 253 462 299 126 180 12 h_128_methyl_1_testosterone 210 70 12 13259 13462 14858 106 101 47 49 31 25 Fenpropimorph 94 5 61 33 736 1 8452 9277 5361 24 44 5 N-Acetyl-Asp-Glu 99 56 90 142 3 18 8901 10962 4934 10429 7254 10318 (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 114 158 82 508763 497459 393463 377 1371 781 16 109 81 Epigallocatechin 7767 6141 4592 30 108 61 178995 143856 145040 5861 7052 9974 NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 17004 2545 2168 978 951 903 161 496 104 1362 863 1596 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- 82 156 22 645 1082 1387 9538 12209 9694 22 13 32 Glutathione (reduced) 10813 9170 9727 308 261 2 536070 538563 580830 927 2639 1945 Nadolol 43 29 4 23422 23331 21808 0 23 0 22816980 21819448 20009030 gamma-Glutamyltyrosine 25 7 6 1795 1440 1703 35533 39772 37256 3395 3725 4633 alpha-Glutamyl-Tyrosine 19 24 33 9213 1765 8311 37360 12576 38123 21062 23858 23137 N2_N2-Dimethylguanosine 24 3 6 368 326 170 1862 806 320 70599 71429 73768 N2,N2-Dimethylguanosine 2 6 16 930 810 877 2505 6497 1134 306382 274759 219293 N,N-Dimethylguanosine; LC-tDDA; CE40 2 2 18 9657 7480 8042 5539 6464 6264 1674652 1733170 1705160 Benzyl-butyl-phthalate 22710 3005 4437 304 846 941 9453 7223 3048 178 197 187 Phenylalanylphenylalanine; LC-tDDA; CE40 67 32 22 32884 31359 31085 49 51 36 9031 12945 11054 Heptadecanoyl Ethanolamide 177 179 72 369 290 58 919 1103 1073 48 56 294 Intermedine N-oxide 28 8 6 118 273 261 13 333 62 610207 695768 628183 DECANOYLCARNITINE 9 5 40 2527 2314 2792 0 0 0 1049128 1070755 937039 Dehydrophytosphingosine (not validated, isomer of 1679) 63 34 65 80 7 134 282 226 96 90 1 0 NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435] 5053 2399 2229 5895 5579 7206 3923 5119 4824 23644 18068 16190 Zearalenone 40 34 28 9236 9695 8786 6 8 66 12400 11706 11851 Traversianal 202 28 39 479 2944 2283 136 120 23 96 229 46 h_315_oxymetholone_m2 5 9 117 112 85 350 2277 1756 1676 53 43 18 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 13 7 7 1468 1314 1586 0 0 0 48405 52803 47557 Phytosphingosine (not validated, isomer of 1696) 18 84 8 92 30 39 30153 24652 24587 39 21 45 D-ribo-Phytosphingosine 1286 339 173 52 40 518 373 3789 3735 284 19 7 Exemestane 9 2 6 0 24 12 7 126 85 1306 566 1324 Decanoyl-L-carnitine D3 2221 2190 2176 158323 166216 143084 2232184 2176779 1978015 4054616 576960 533900 alpha-Linolenoyl Ethanolamide 78 56 53 8 0 85 788 955 140 74 41 11 Bis(2-ethylhexyl)phosphate 272 15 13 47982 38902 45172 139 0 309 10 211 17 Linoleoyl Ethanolamide 323 52 29 164 454 291 3005 3439 2902 0 0 5 SSR180711 10 14 32 86 108 205 273000 292564 252447 42351 51213 38920 Citalopram 25 0 3 6441 5578 4657 11 30 21 6890 7557 6485 Heneicosanoic acid 57 22 31 0 76 0 245 8 1 14 17 0 N-Oleoylethanolamine 2653 683 650 2127 2446 1145 11748 12064 8167 120 0 103 Triphenyl phosphate (TPP) 27498 5786 6193 539 1079 304 4737 6554 6071 358 248 431 Acetaminophen glucuronide 7 13 16 11402 12862 12615 305 0 119 219 156 1619 NALOXONE 9 5 11 8 12 54 44 32 82 2396 3548 1012 Trilostane 67 16 44 47 34 88 19 104 17 7355 12008 9573 Stearoyl Ethanolamide 1272 214 293 198 66 122 15377 18673 15089 16 8 2 Docosahexaenoic acid 304 79 97 3324 1333 1577 51050 50786 33145 47 114 68 Sinomenine 1 21 14 6403 6874 5989 109 0 2 3313 3228 2735 Heliotrine N-oxide 24 12 7 1384 1382 1453 137 13 130 326891 353397 329396 Tricin 35 22 19 129 94 156 1 0 0 0 1861 35 Ceratodictyol 235 148 193 31 33 254 303 283 0 120 192 94 MMV028694 13 4 4 76038 73408 73894 249 172 138 7889 7355 6867 NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol 227 172 72 1333 1091 981 7656 8237 9335 18 55 38 Seneciphylline 0 12 18 15376 15634 15188 81 32 4 35 10 77 N6-Isopentenyladenosine 13 7 4 0 22 11 179 73 130 24358 15226 20490 Erucamide 2751857 1642162 1583763 20639 28455 13563 1498414 1641159 1603406 937 2220 3345 lithocholic acid 604 0 95 0 0 303 592 746 679 130 7 115 Naltrexone 0 16 0 1049 1129 943 0 50 8 396180 430831 388582 NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 28 13 20 260 393 119 0 0 169 952432 987869 970711 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 151 21 27 0 36 10 1116 905 643 23 43 21 Lauramidopropyl betaine 75505 12360 10740 35422 35610 33786 41902 51870 40778 16918 33984 29532 Dibucaine 219 40 40 254 129 137 0 26 7 109294 115498 104199 LAUROYLCARNITINE 62 33 32 2086 2164 2263 151436 135974 142339 688 584 535 Corticosterone 59 24 4 10837 9040 9474 0 0 0 406153 456560 368753 DodeDecanoyl-L-carnitine D3 417 386 415 2515 2013 1619 43 629 14441 11924 11064 9580 Adenosine 5'-monophosphate 1382 2421 2207 0 328 251 9623 26693 20629 7503 4443 7587 Adenosine monophosphate (AMP) 231 496 1357 149 222 231 59529 321625 46561 98 2391 117 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 666 82 86 331 366 290 21 21 85 738 639 907 Arachidonoyl Ethanolamide 279 7 81 6 0 0 3959 5142 4025 0 36 39 Imidocarb 8 18 13 10443 8792 8845 1844 1678 1246 29068 31795 26870 AM580 34 18 65 197 18 266 4 1 21 32 1 75 Oleyl sarcosine 151 120 149 209 127 257 664 375 606 158 54 102 Cholic acid 26 9 12 857 1936 176 0 0 265 64795 48219 43623 (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 26 14 5 321 577 404 214 366 269 327 24 37 DEOXYCHOLATE 72 10 18 3899 1347 1163 5811 5239 5366 126 348 160 URSODEOXYCHOLATE 109 203 152 60 151 197 5940 3681 4855 3 50 13 Monoolein 137 139 151 67349 59241 54867 2870 4232 3394 79 55 97 1-OLEOYL-RAC-GLYCEROL 90 229 40 483675 484444 528650 1045 884 756 141 21 71 ??-Gentiobiose 5 127 67 0 102 0 0 341 125 1481 155 2729 LACTULOSE 28 18 53 0 0 0 20 170 52 1178 2821 312 Cortisone 16 64 11 23359 23225 24064 43 121 63 164978 166280 149532 (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 78 5 7 1719 1322 1222 0 38 0 35193 41867 29412 2-methoxy-4-pentadecylbenzoic acid 296 56 14 1134 160 221 6 168 285 68 132 0 TREHALOSE 918 764 629 3877 1329 3954 931 472 1433 145100 162133 142559 NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 265 18 9 112 462 238 1723 1934 1525 434879 480711 441655 THE 52 9 3 12226 10670 11518 0 0 0 413397 423728 358999 Dehydrocorydaline 0 4 3 104 46 154 0 0 0 230 652 947 Cholesterol 383 172 302 295201 299069 334886 3713 680 532 104 70 92 (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 12 18 16 1851 1205 851 65 82 639 132 152 166 (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 29 34 31 172 875 197 0 0 0 3698 2656 4015 Myristamidopropyl betaine 26895 6262 6521 5033 1253 5528 11405 11146 9181 262 2018 234 Trazodone 14 13 4 353478 345788 320419 13 0 11 3758 4389 1302 Crystal violet 348 59 77 814 504 468 16 12 45 827 967 890 Myristoyl-carnitine; LC-tDDA; CE30 709 234 232 6172 5349 5292 10978 16802 29122 197 67 187 Myristoyl-carnitine; LC-tDDA; CE20 104 133 100 84278 82069 81873 503 1105 898 952 865 799 (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 9 3 27 185 234 221 20 16 0 107 318 121 (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 222 18 9 69267 56788 61237 84 34 20 186460 186682 174849 hyocholic acid 15 8 12 202 52 119 0 2 0 6855 10956 7543 (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 222 10 29 3420 2746 2975 2777 1346 1232 4743 9884 5341 CHOLATE 26 39 4 245 403 317 0 26 15 81819 80363 67768 (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 87 10 20 481 586 330 690 1195 525 57 263 130 Hetisine 37 5 14 105 45 8 0 0 9 639 1695 619 Hydroxyzine 18 0 17 6501 6113 6413 0 0 0 679 435 1994 3-Ketocholanic Acid 48 11 14 669 630 753 8 0 0 3275 2429 3156 deoxycholic acid 15 5 8 3091 2307 2401 164 0 16 11058 10614 9503 PharmaGSID_48507 4 3 6 1426 1699 1511 397 162 510 147362 160631 159956 RIBOFLAVIN 27 7 40 16365 16678 15806 30209 33490 26442 64560 57606 53555 NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid 18 14 9 1156 1122 1717 47 46 40 183458 196923 190460 6-beta-Hydroxycortisol 5 7 3 614 660 473 61 25 87 66353 72154 55387 MAG 318 59 46 450 1751 104 2779 3572 3252 53 61 77 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 12 24 6 243 190 38 0 0 0 2774 1089 1205 NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 80 16 16 587 385 303 37 0 10 31956 35198 31167 Isorhynchophylline 11220 1653 1703 683 1101 1110 12697 15436 10769 182 598 165 Cholest-4,6-Dien-3-One 391 830 1175 70904 64071 68450 1931 969 1576 497 420 638 N6-Succinyladenosine; AIF; CE30; MS2Dec 3 10 6 2312 2030 3050 13806 643 14234 974726 1071031 961960 N6-Succinyladenosine; AIF; CE0; MS2Dec 7 6 9 1410 727 289 2805 12458 2162 74448 66907 61808 Quetiapine 58 4 4 195236 170188 182993 0 0 0 3449 259 372 S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 40 0 26 2892 2836 3061 27473 33051 27604 9107 18942 17099 S-Adenosylhomocysteine (SAH) 29 8 8 197 671 317 611 153 747 1812 2564 2617 Resibufogenin 24 7 4 99 194 302 0 12 10 710 4421 3282 4-Cholesten-3-one 23424 18915 30157 6651 4872 7314 43005 47204 45798 3352 1398 4812 (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 3868 999 1034 248 1013 1381 278097 306394 257897 440 904 344 Buspirone 124 2 18 308 263 417 9 0 6 69201 70226 71287 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 85 9 18 202 3 230 19 0 6 28 24 19 Cetirizine 17 5 30 32655 30446 31325 0 0 0 113 2496 1234 (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 40 2 22 139 135 97 132 64 5 12794 1391 2976 (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 36 61 0 489 40 42 0 0 0 1721 2332 1342 3?-Hydroxy-12 Ketolithocholic Acid 1528 1201 1224 13144 12691 13277 245 67 135 5061 4460 3812 Dioctyl Phthalate 2722 4427 6818 100640 143405 164584 1921 2695 4272 78457 19391 110802 3?-Hydroxy-7 Ketolithocholic Acid 1578 1171 1236 1921 687 1301 822 1249 1421 2061 1974 2812 (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 832 949 467 1106 264 504 119 79 138 1858 2459 2577 (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 347 1814 1988 473 362 1405 692 182 32 2288 1091 1144 (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 681 584 1069 1696 1096 1729 3395 643 1475 925 3880 3827 (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 1915 1626 1155 872 692 426 2192 2066 1448 30337 28355 31718 (4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 452 745 433 5960 1322 5479 78 80 190 4679 2978 4337 Trospium 8 0 28 216 38 182 0 0 0 7471 13691 9541 dG-C8-4-CA 2 6 3 46 11 38 34 0 5 21326 14072 14614 Octaethylene glycol 35 6 10 8379 7295 8425 1813 2314 1211 38438 40689 32041 N-Oleyl-Leucine 39 54 174 0 349 614 228 111 1163 37 49 114 Ethylrhoeagenine 12464 1649 1659 278 47 167 2 0 2 76 214 112 S-(5'-Adenosyl)-L-methionine 3120 505 247 0 11 24 4997 2565 6057 16853 16024 22187 Tri(butoxyethyl) phosphate 52501 9099 9278 656 209 238 61494 63588 64383 106 190 441 Tri(butoxyethyl)phosphate 1803 985 1179 37857 24358 35633 1952 2170 1326 24350 18768 16469 Palmitoyl-carnitine; LC-tDDA; CE20 106 97 7 1251 4003 5269 2660239 2996651 2610792 157 109 146 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] 211 39 45 276 0 293 49793 56779 36444 9 120 74 7-Oxocholesterol 607 568 488 42991 38411 41136 5187 3747 4765 32 3 75 Acetyl tributyl citrate 756830 97813 90249 695 795 941 1174547 1222341 1118643 178 99 231 5-Cholesten-3-beta-7-alpha-diol 26 17 35 39071 36486 31370 3047445 3396822 3019197 3686 3589 2443 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 300 1079 303 392 404 320 4244 4968 3771 1860 2015 1942 5?-CHOLANIC ACID-3?-OL-6_7-DIONE 98 15 11 168 19 64 0 0 131 2914 390 5342 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 91 12 15 122 284 24 2 15 0 105 21 147 (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 37 5 8 28 142 95 0 25 12 4151 3784 3487 MMV688990 47 96 50 9 188 19 66735 75015 56765 186 281 149 NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 11 9 15 592 939 740 213 214 185 17551 20084 18183 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 25 4 25 50 67 44 16 7 7 777 1946 271 (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 32 20 9 90 5 12 0 0 0 1421 1379 1484 STIGMASTA-4,22-DIEN-3-ONE 278 495 577 738 251 448 602 301 528 1340 698 238 N6-Threonylcarbamoyladenosine 2 7 4 8469 8790 7794 12037 1066 10818 1748552 1881500 1638740 2-acetoxy-4-pentadecylbenzoic acid 1963 2947 848 112912 99990 107325 4469 3290 2488 94269 188981 93797 delta4-Dafachronic acid 247 33 76 634 806 548 2498 2184 1641 47 1 28 GLYCOCHENODEOXYCHOLATE 48 6 6 119009 108392 113869 66 82 45 244692 283561 262466 glycoursodeoxycholic acid 35 0 31 351657 343344 304948 39 32 36 14453 12198 10619 Solasodin 50 11 14 101 176 247 23765 19878 20843 126 44 72 7-Hydroxymitragynine 25 7 3 1 14 207 56 14 30 4423 4370 3492 Tentoxin 91 93 106 13821 11479 12251 435 98 91 394 219 205 Diosgenin 28 7 4 14000 12942 14241 1639 927 1008 245 185 208 (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 0 16 7 11172 6462 6565 0 0 43 19406 22583 18069 Linoleyl-carnitine; LC-tDDA; CE20 32 114 60 48829 41201 38472 97577 102620 86473 16 45 64 Linoleyl-carnitine; AIF; CE30; CorrDec 64 61 43 271606 259565 248653 1051 147 3 60 31 40 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 186 229 100 262 34 107 541 572 543 87 76 117 URSOCHOLIC ACID 33 11 19 131 379 198 0 9 4 247 2392 3497 Oleoyl-carnitine; LC-tDDA; CE20 249 116 27 855650 829592 824663 527 185 261 16 109 39 Adenosine_Diphosphate 419 363 343 67 82 17 37847 50991 28373 145 3264 1612 Stearoyl-carnitine; LC-tDDA; CE20 171 368 246 2146 1809 2208 4023 11843 14488 39 69 13 N-Oleoyl-Phenylalanine 37 154 174 848 878 396 4101 4444 3570 393 423 202 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 65 39 26 113 116 23 10 43 59 116738 126777 119079 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 903 957 1153 67 114 158 1165471 1231586 1297937 63 406 69 Bufalin 12 21 6 5580 6067 4726 0 41 0 865108 838828 749784 isochromophilone VI 13 2 6 20 1 10 17 25 81 339 871 952 Glycolithocholic acid 564 116 66 15889 17400 12417 237 391 722 63 42 25 Bis[2-(2-butoxyethoxy)ethyl] hexandioate 6 32 20 5972 6142 8352 15 46 483 39247 33269 30757 Nonaethylene glycol 22 50 21 5303 5052 5512 1021 1575 1195 33027 42226 30522 4-OHE2-1-N7Gua 47 2 8 14 4 73 5 0 35 482 981 645 Daidzin 2 4 3 1 9 43 334279 29698 317076 108 740 597 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 185 51 25 12420 12554 13562 13 18 7 204 376 171 Oleanane -4H, + 2O 24 16 78 0 0 9 39 34 30 71 25 37 Folic acid 2 10 17 5 72 0 5 59 1 1194 1282 389 Baicalin 20 49 16 48 103 97 71 1 52 208722 196978 178093 Luteolin-7-O-glucoside 19 24 50 199 213 5 7458 8075 7024 38 14 44 GLYCOCHENODEOXYCHOLIC ACID 45 3 37 86932 78565 79530 0 0 20 1875134 2076762 1865036 Arachidonoyl-carnitine; LC-tDDA; CE30 11 87 16 2565 1826 2305 462 187 552 7 12 9 Glycodeoxycholic acid 76 96 61 30108 11017 9369 4155 3638 2916 580 633 468 Glycochenodeoxycholic acid; LC-tDDA; CE40 30 10 11 82571 79842 82659 2 9 4 26516 27835 20328 Glycochenodeoxycholic acid; LC-tDDA; CE20 85 41 11 473102 469125 446874 4989 74 62 13041 11568 10050 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- 5 16 21 296 81 179 308 11 240 13770 12024 10671 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 3759 525 421 1518 2059 963 231314 272672 218895 10 25 10 oroxindin 8 2 4 109 114 73 0 0 17 661886 694289 622678 Morphine_3_Glucuronide 12 56 24 1 33 7 48 369 11 68 575 468 taurocholic acid 7 0 8 231 356 172 137 86 40 4289 3896 2088 taurohyodeoxycholic acid 99 56 6 185 40 178 9 12 0 853 783 4077 Glycocholic Acid 19 0 4 7730 8157 8391 0 306 84 183884 169217 170019 Glycohyocholic acid 20 3 24 10647 10354 10433 0 0 0 22647 27851 27975 (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 72 4 23 153 360 191 2 260 84 119 743 811 alpha-TOCHOPHERYL ACETATE 11258 8564 8125 97 69 279 3716 3204 2835 479 226 56 Raloxifene 2 2 4 0 0 0 59 32 94 1014 227 3340 LPE 18:3 39 14 11 40042 41461 39147 659 723 875 31 181 198 LPE 18:2 1593 392 346 2769 1944 1204 20222 21131 14923 70 130 43 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 1211 233 179 25697 32438 40078 49534 58785 37097 35 104 51 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 125 23 19 564 336 541 107 15 47 6872 7390 8839 LPE 18:1 10577 1951 1487 9671 5010 5571 223262 213243 188162 85 81 115 Decaethylene glycol 33 4 3 4641 4176 3716 670 642 640 69965 70441 65825 tauroursodeoxycholic acid 43 8 8 1166 583 799 90 272 495 17746 2351 10832 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 212 7 76 329018 319276 285761 6907 14072 9921 82 281 300 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] 13 0 0 18 143 76 0 1 0 303 442 3020 PC(16:0/0:0) 462 227 44 55759 64077 62024 501 1157 881 42 25 11 LPC 16:0 23977 3144 2967 77909 239579 302468 4842140 6033993 4787528 47 64 51 (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 19 9 11 86 166 201 0 13 0 2929 2624 3036 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 157 79 17 417 467 243 0 0 0 4467 1749 1832 taurodeoxycholic acid 13 8 42 164 323 319 34 203 324 76 44 896 Taurodeoxycholate 14 9 4 55 141 75 817 1727 1298 1061 976 1064 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 21 7 14 18246 17627 16759 0 0 0 3202 2418 2207 hypericin 6 6 11 17374 27195 19149 2002 1026 1213 8875 8490 8338 MALTOTRIOSE 3 0 12 0 0 0 0 0 0 0 0 252 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 322 71 89 456939 281587 295562 119128 151671 119432 124 22 12 Cucurbitacin I 2 0 3 0 0 0 78 0 0 1103 597 105 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 37 13 29 669 450 370 0 0 0 615 4371 4566 Taurocholate 87 21 11 17 44 12 124 57 48 2297 1806 926 ?-Tauromuricholic acid 22 15 9 2524 2347 2397 208 268 102 10254 6963 8229 LPC 18:3 60 57 36 756969 766777 692634 2333 336 376 43 123 26 LPC 18:2 142 63 18 453706 431180 451396 36256 43746 40322 69 43 148 Melezitose 31 8 13 0 0 0 67 0 64 11 67 0 LPC 18:1 7514 896 654 1108402 783850 818405 1246298 1300194 1088166 16 33 42 1-Stearoyl-sn-glycero-3-phosphocholine 585 195 155 134368 102671 88384 449 606 374 632 465 410 LysoPC(0:0/18:0) 2092 718 345 30814022 28701236 26859450 13663 19992 19195 3830 3593 3547 Flavone base + 3O, 2MeO, O-guaiacylglycerol 11 0 0 71 81 151 0 0 0 57 1430 856 Ceramide (d18:1/16:0) 4259 1826 2296 212 4621 98 349322 337389 304067 92 25 164 18:1(2S-OH) Ceramide 7600 4995 4649 0 0 8 244863 287229 265042 41 268 12 Leucine_Enkephalin 1255 1153 1055 5362974 5075062 5059566 927227 963927 736103 4614490 4125274 4495642 Ceramide (d18:1/18:0) 3673 2109 2326 57 29 75 176405 160762 150625 10 36 39 (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 15 8 14 298 87 237 0 1 8 96431 90838 92222 Biliverdin 55 28 0 51146 48548 47663 225 84 47 13 30 14 N-C18:0 Phytoceramide 1576 438 721 0 0 0 639 1487 914 40 41 0 Bilirubin 20 2 0 41011 48571 28886 8413 9504 7825 24 0 9 (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 0 12 14 1568 1197 1192 0 0 0 147445 135138 136062 Deoxykhivorin 2 22 37 100 561 313 34 21 32 0 0 45 Stercobilin 4 8 6 19971 20518 17872 1 31 0 744093 710965 628469 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 24 3 9 11 18 7 171 0 144 91 192 339 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 21 7 11 33896 28369 22031 3544 4253 1960 14843 10741 10823 Reserpine 0 123 0 5470 5438 6862 3451 1958 3558 12 10 23 Glutathione oxidized 4490 2087 2332 0 0 177 644 587 2175 0 306 283 N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 3185 1311 790 199 40 54 469814 367341 384971 0 10 0 3'-Dephosphocoenzyme A 0 0 0 429 0 210 512 822 303 453 316 178 DG(20:5/0:0/20:5) (d5) 4056 2828 2046 268 24 506 4555 8737 4315 12 9 66 DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) 1298 920 947 1738 2980 1822 1526367 1501604 1372929 46 62 28 SPHINGOMYELIN 1931 979 888 14075 15078 16541 1385321 1402966 1212024 117 35 31 alpha-Hederin 30 10 14 0 1 0 12355 18208 11438 4 26 34 PC(16:0/18:1(9Z)) 94866 47406 44205 962879 593526 606376 66904888 63221852 58779308 232 451 255 [2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 2310 841 1639 4723 5285 3757 23770314 24828974 22895518 40 0 49 L-Thyroxine 163 19 13 37884 32354 31522 224 259 267 230 305 172 Saikosaponin a 20 58 24 256 265 294 87516 103306 77378 0 15 0 (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 198 98 31 338 60 170 195 334 132 735 150 275 (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 269 17 247 9 391 89 58 305 501 0 0 24 Flavin??adenine??dinucleotide 0 2 4 0 11 0 56416 372816 59601 74 407 432 PC 17:0-20:3-d5_ISTD 732 733 130 58 64 0 265969 315818 236353 4 0 0 (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 133 46 34 93 35 93 151 25 163 0 0 17 (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 74 22 12 76 16 61 554 371 121 40 327 60 (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 129 25 8 15 0 0 441 357 702 54 128 0 Tripalmitin 54502 14365 1331 30 17 0 63124 59727 61923 13 15 7 (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 229 62 54 0 1 250 750 897 1006 37 750 99 Cerebroside 1023 1508 891 0 0 0 26219 24063 20036 0 0 0 TAG(50:1) 413574 12647 8174 25 0 0 590478 417977 447511 46 4 9 C16 Lactosyl Ceramide (d18:1/16:0) 248 416 76 58585 60878 55525 897 646 1274 154 164 113 Triacylglycerol 16:0-18:1-18:1 1126342 11414 6998 0 10 6 1198505 1099763 1149945 15 21 23 Glyceryl trioleate 58540 719 458 0 16 0 50025 64911 71547 38 13 16 Saikosaponin C 1349 186 0 129 430 297 14199 18458 10633 118 70 144 (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 21 23 48 41 0 9 289 32 174 32 38 12 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 42 13 4 0 0 12 19 40 51 306 544 38 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