#METABOLOMICS WORKBENCH gauravsarode143_20191001_111028 DATATRACK_ID:1829 STUDY_ID:ST001259 ANALYSIS_ID:AN002089 PROJECT_ID:PR000845 VERSION 1 CREATED_ON October 1, 2019, 4:06 pm #PROJECT PR:PROJECT_TITLE Targeted Metabolomic Analysis in Patients with Wilson Disease Reveals PR:PROJECT_TITLE Dysregulated Choline, Methionine and Aromatic Amino Acid Metabolism: PR:PROJECT_TITLE Implications for Hepatic and Neurological Phenotypes. PR:PROJECT_SUMMARY This study is comparing the plasma metabolomics profile of patients with the PR:PROJECT_SUMMARY genetic disorder, Wilson disease, compared to healthy subjects matched by age, PR:PROJECT_SUMMARY sex, and BMI. Wilson disease (WD) is a genetic copper overload condition PR:PROJECT_SUMMARY characterized by hepatic and neuropsychiatric symptoms with a pathogenesis not PR:PROJECT_SUMMARY well-understood. Choline is essential for lipid metabolism and the methionine PR:PROJECT_SUMMARY cycle; a dysregulated methionine cycle is reported in animal models of WD, PR:PROJECT_SUMMARY though not verified in humans. Defects in neurotransmitters, acetylcholine, and PR:PROJECT_SUMMARY biogenic amines are reported in WD patients with neurological presentations. PR:PROJECT_SUMMARY Precursors of these neuromodulators include choline, phenylalanine, tyrosine, PR:PROJECT_SUMMARY and histidine. Less is known about the circulating levels of these precursors in PR:PROJECT_SUMMARY WD. We aimed to study choline, methionine, aromatic amino acids, and PR:PROJECT_SUMMARY phospholipids in serum profiles of WD subjects compared to healthy subjects PR:PROJECT_SUMMARY (HC). PR:INSTITUTE University of California, Davis PR:LAST_NAME Medici PR:FIRST_NAME Valentina PR:ADDRESS 4150 V St, Sacramento CA 95817 PR:EMAIL vmedici@ucdavis.edu PR:PHONE 9167342011 #STUDY ST:STUDY_TITLE Targeted Metabolomic Analysis in Patients with Wilson Disease Reveals ST:STUDY_TITLE Dysregulated Choline, Methionine and Aromatic Amino Acid Metabolism: ST:STUDY_TITLE Implications for Hepatic and Neurological Phenotypes ST:STUDY_TYPE Cross-sectional ST:STUDY_SUMMARY This study is comparing the plasma metabolomics profile of patients with the ST:STUDY_SUMMARY genetic disorder, Wilson disease, compared to healthy subjects matched by age, ST:STUDY_SUMMARY sex, and BMI. Wilson disease (WD) is a genetic copper overload condition ST:STUDY_SUMMARY characterized by hepatic and neuropsychiatric symptoms with a pathogenesis not ST:STUDY_SUMMARY well-understood. Choline is essential for lipid metabolism and the methionine ST:STUDY_SUMMARY cycle; a dysregulated methionine cycle is reported in animal models of WD, ST:STUDY_SUMMARY though not verified in humans. Defects in neurotransmitters, acetylcholine, and ST:STUDY_SUMMARY biogenic amines are reported in WD patients with neurological presentations. ST:STUDY_SUMMARY Precursors of these neuromodulators include choline, phenylalanine, tyrosine, ST:STUDY_SUMMARY and histidine. Less is known about the circulating levels of these precursors in ST:STUDY_SUMMARY WD. We aimed to study choline, methionine, aromatic amino acids, and ST:STUDY_SUMMARY phospholipids in serum profiles of WD subjects compared to healthy subjects ST:STUDY_SUMMARY (HC). ST:INSTITUTE University of California, Davis ST:LAST_NAME Medici ST:FIRST_NAME Valentina ST:ADDRESS 4150 V St, Sacramento CA 95817 ST:EMAIL vmedici@ucdavis.edu ST:PHONE 9167342011 ST:TOTAL_SUBJECTS 76 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Subject001 Sample001 Treatment Group:Healthy | Gender:Male Age=27; BMI=22.8 SUBJECT_SAMPLE_FACTORS Subject002 Sample002 Treatment Group:Healthy | Gender:Male Age=45; BMI=30.5 SUBJECT_SAMPLE_FACTORS Subject003 Sample003 Treatment Group:Healthy | Gender:Male Age=28; BMI=30.7 SUBJECT_SAMPLE_FACTORS Subject004 Sample004 Treatment Group:Healthy | Gender:Male Age=33; BMI=26.2 SUBJECT_SAMPLE_FACTORS Subject005 Sample005 Treatment Group:Healthy | Gender:Male Age=32; BMI=22.8 SUBJECT_SAMPLE_FACTORS Subject006 Sample006 Treatment Group:Healthy | Gender:Female Age=38; BMI=20.1 SUBJECT_SAMPLE_FACTORS Subject007 Sample007 Treatment Group:Healthy | Gender:Female Age=26; BMI=19.1 SUBJECT_SAMPLE_FACTORS Subject008 Sample008 Treatment Group:Healthy | Gender:Female Age=49; BMI=26.4 SUBJECT_SAMPLE_FACTORS Subject009 Sample009 Treatment Group:Healthy | Gender:Female Age=31; BMI=24.4 SUBJECT_SAMPLE_FACTORS Subject010 Sample010 Treatment Group:Healthy | Gender:Female Age=30; BMI=19 SUBJECT_SAMPLE_FACTORS Subject011 Sample011 Treatment Group:Healthy | Gender:Female Age=38; BMI=19.8 SUBJECT_SAMPLE_FACTORS Subject012 Sample012 Treatment Group:Healthy | Gender:Female Age=34; BMI=19.7 SUBJECT_SAMPLE_FACTORS Subject013 Sample013 Treatment Group:Healthy | Gender:Female Age=27; BMI=21.2 SUBJECT_SAMPLE_FACTORS Subject014 Sample014 Treatment Group:Healthy | Gender:Female Age=52; BMI=26.3 SUBJECT_SAMPLE_FACTORS Subject015 Sample015 Treatment Group:Healthy | Gender:Female Age=52; BMI=23.8 SUBJECT_SAMPLE_FACTORS Subject016 Sample016 Treatment Group:Wilson disease | Gender:Male Age=30; BMI=18.8 SUBJECT_SAMPLE_FACTORS Subject017 Sample017 Treatment Group:Wilson disease | Gender:Female Age=54; BMI=20.2 SUBJECT_SAMPLE_FACTORS Subject018 Sample018 Treatment Group:Wilson disease | Gender:Male Age=23; BMI=17.6 SUBJECT_SAMPLE_FACTORS Subject019 Sample019 Treatment Group:Wilson disease | Gender:Female Age=18; BMI=28.1 SUBJECT_SAMPLE_FACTORS Subject020 Sample020 Treatment Group:Wilson disease | Gender:Female Age=25; BMI=31 SUBJECT_SAMPLE_FACTORS Subject021 Sample021 Treatment Group:Wilson disease | Gender:Female Age=60; BMI=25.7 SUBJECT_SAMPLE_FACTORS Subject022 Sample022 Treatment Group:Wilson disease | Gender:Male Age=28; BMI=19 SUBJECT_SAMPLE_FACTORS Subject023 Sample023 Treatment Group:Wilson disease | Gender:Male Age=30; BMI=24.4 SUBJECT_SAMPLE_FACTORS Subject024 Sample024 Treatment Group:Wilson disease | Gender:Male Age=41; BMI=26.6 SUBJECT_SAMPLE_FACTORS Subject025 Sample025 Treatment Group:Wilson disease | Gender:Male Age=25; BMI=20.8 SUBJECT_SAMPLE_FACTORS Subject026 Sample026 Treatment Group:Wilson disease | Gender:Female Age=19; BMI=27.2 SUBJECT_SAMPLE_FACTORS Subject027 Sample027 Treatment Group:Wilson disease | Gender:Female Age=43; BMI=21.5 SUBJECT_SAMPLE_FACTORS Subject028 Sample028 Treatment Group:Wilson disease | Gender:Female Age=30; BMI=22.6 SUBJECT_SAMPLE_FACTORS Subject029 Sample029 Treatment Group:Wilson disease | Gender:Female Age=30; BMI=25.2 SUBJECT_SAMPLE_FACTORS Subject030 Sample030 Treatment Group:Wilson disease | Gender:Female Age=39; BMI=28.1 SUBJECT_SAMPLE_FACTORS Subject031 Sample031 Treatment Group:Wilson disease | Gender:Male Age=29; BMI=29 SUBJECT_SAMPLE_FACTORS Subject032 Sample032 Treatment Group:Wilson disease | Gender:Female Age=23; BMI=26 SUBJECT_SAMPLE_FACTORS Subject033 Sample033 Treatment Group:Wilson disease | Gender:Female Age=46; BMI=23.2 SUBJECT_SAMPLE_FACTORS Subject034 Sample034 Treatment Group:Wilson disease | Gender:Male Age=39; BMI=30.8 SUBJECT_SAMPLE_FACTORS Subject035 Sample035 Treatment Group:Wilson disease | Gender:Female Age=23; BMI=22.1 SUBJECT_SAMPLE_FACTORS Subject036 Sample036 Treatment Group:Wilson disease | Gender:Female Age=29; BMI=23.5 SUBJECT_SAMPLE_FACTORS Subject037 Sample037 Treatment Group:Wilson disease | Gender:Female Age=31; BMI=29.5 SUBJECT_SAMPLE_FACTORS Subject038 Sample038 Treatment Group:Wilson disease | Gender:Male Age=42; BMI=30.7 SUBJECT_SAMPLE_FACTORS Subject039 Sample039 Treatment Group:Wilson disease | Gender:Male Age=30; BMI=27.2 SUBJECT_SAMPLE_FACTORS Subject040 Sample040 Treatment Group:Wilson disease | Gender:Female Age=24; BMI=21.4 SUBJECT_SAMPLE_FACTORS Subject041 Sample041 Treatment Group:Wilson disease | Gender:Female Age=45; BMI=33.1 SUBJECT_SAMPLE_FACTORS Subject042 Sample042 Treatment Group:Wilson disease | Gender:Male Age=38; BMI=28.6 SUBJECT_SAMPLE_FACTORS Subject043 Sample043 Treatment Group:Wilson disease | Gender:Male Age=58; BMI=25.3 SUBJECT_SAMPLE_FACTORS Subject044 Sample044 Treatment Group:Wilson disease | Gender:Male Age=34; BMI=28.3 SUBJECT_SAMPLE_FACTORS Subject045 Sample045 Treatment Group:Wilson disease | Gender:Male Age=52; BMI=30 SUBJECT_SAMPLE_FACTORS Subject046 Sample046 Treatment Group:Wilson disease | Gender:Male Age=27; BMI=18.2 SUBJECT_SAMPLE_FACTORS Subject047 Sample047 Treatment Group:Wilson disease | Gender:Female Age=44; BMI=26.4 SUBJECT_SAMPLE_FACTORS Subject048 Sample048 Treatment Group:Wilson disease | Gender:Male Age=52; BMI=44.6 SUBJECT_SAMPLE_FACTORS Subject049 Sample049 Treatment Group:Wilson disease | Gender:Female Age=56; BMI=20.4 SUBJECT_SAMPLE_FACTORS Subject050 Sample050 Treatment Group:Wilson disease | Gender:Female Age=20; BMI=27.7 SUBJECT_SAMPLE_FACTORS Subject051 Sample051 Treatment Group:Wilson disease | Gender:Female Age=20; BMI=22.1 SUBJECT_SAMPLE_FACTORS Subject052 Sample052 Treatment Group:Wilson disease | Gender:Female Age=32; BMI=22.9 SUBJECT_SAMPLE_FACTORS Subject053 Sample053 Treatment Group:Wilson disease | Gender:Male Age=24; BMI=18.9 SUBJECT_SAMPLE_FACTORS Subject054 Sample054 Treatment Group:Wilson disease | Gender:Female Age=52; BMI=23.6 SUBJECT_SAMPLE_FACTORS Subject055 Sample055 Treatment Group:Wilson disease | Gender:Male Age=44; BMI=19.7 SUBJECT_SAMPLE_FACTORS Subject056 Sample056 Treatment Group:Wilson disease | Gender:Female Age=46; BMI=24.5 SUBJECT_SAMPLE_FACTORS Subject057 Sample057 Treatment Group:Wilson disease | Gender:Male Age=23; BMI=37.5 SUBJECT_SAMPLE_FACTORS Subject058 Sample058 Treatment Group:Wilson disease | Gender:Male Age=21; BMI=31.4 SUBJECT_SAMPLE_FACTORS Subject059 Sample059 Treatment Group:Wilson disease | Gender:Female Age=12; BMI=27.5 SUBJECT_SAMPLE_FACTORS Subject060 Sample060 Treatment Group:Wilson disease | Gender:Female Age=17; BMI=23.9 SUBJECT_SAMPLE_FACTORS Subject061 Sample061 Treatment Group:Wilson disease | Gender:Male Age=36; BMI=24.7 SUBJECT_SAMPLE_FACTORS Subject062 Sample062 Treatment Group:Wilson disease | Gender:Female Age=33; BMI=25.8 SUBJECT_SAMPLE_FACTORS Subject063 Sample063 Treatment Group:Wilson disease | Gender:Male Age=44; BMI=25.7 SUBJECT_SAMPLE_FACTORS Subject064 Sample064 Treatment Group:Wilson disease | Gender:Female Age=32; BMI=30.2 SUBJECT_SAMPLE_FACTORS Subject065 Sample065 Treatment Group:Wilson disease | Gender:Male Age=29; BMI=32.1 SUBJECT_SAMPLE_FACTORS Subject066 Sample066 Treatment Group:Wilson disease | Gender:Male Age=46; BMI=25.7 SUBJECT_SAMPLE_FACTORS Subject067 Sample067 Treatment Group:Wilson disease | Gender:Female Age=19; BMI=20.4 SUBJECT_SAMPLE_FACTORS Subject068 Sample068 Treatment Group:Wilson disease | Gender:Male Age=43; BMI=32.6 SUBJECT_SAMPLE_FACTORS Subject069 Sample069 Treatment Group:Wilson disease | Gender:Male Age=43; BMI=20.1 SUBJECT_SAMPLE_FACTORS Subject070 Sample070 Treatment Group:Wilson disease | Gender:Male Age=25; BMI=23 SUBJECT_SAMPLE_FACTORS Subject071 Sample071 Treatment Group:Wilson disease | Gender:Male Age=52; BMI=22.7 SUBJECT_SAMPLE_FACTORS Subject072 Sample072 Treatment Group:Wilson disease | Gender:Female Age=23; BMI=24.3 SUBJECT_SAMPLE_FACTORS Subject073 Sample073 Treatment Group:Wilson disease | Gender:Male Age=21; BMI=28.7 SUBJECT_SAMPLE_FACTORS Subject074 Sample074 Treatment Group:Wilson disease | Gender:Male Age=36; BMI=22 SUBJECT_SAMPLE_FACTORS Subject075 Sample075 Treatment Group:Wilson disease | Gender:Male Age=26; BMI=32.6 SUBJECT_SAMPLE_FACTORS Subject076 Sample076 Treatment Group:Wilson disease | Gender:Female Age=23; BMI=23 #COLLECTION CO:COLLECTION_SUMMARY Plasma samples from patients with WD and healthy subjects were obtained from the CO:COLLECTION_SUMMARY Institute of Neurology and Psychiatry in Warsaw. Subjects fasted for 8 hours CO:COLLECTION_SUMMARY prior to sampling. Plasma samples were de-identified, shipped to the University CO:COLLECTION_SUMMARY of California, Davis and stored at -80°C until further analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All samples were removed from -80°C and allowed to thaw on ice. Of the 100-250 SP:SAMPLEPREP_SUMMARY uL of plasma shipped to the facility for analysis, 30 µL of plasma was pipetted SP:SAMPLEPREP_SUMMARY into a new 1.5 mL Eppendorf tube. 1 mL of 3:3:2 acetonitrile:isopropanol:water SP:SAMPLEPREP_SUMMARY was added to each sample. Samples were vortexed for 10 seconds using a SP:SAMPLEPREP_SUMMARY MiniVortexer. Samples were then shaken on an Orbital Mixing Chilling/Heating SP:SAMPLEPREP_SUMMARY Plate for 5 minutes at 4°C. Samples were centrifuged for 2 minutes at 14,000 SP:SAMPLEPREP_SUMMARY rcf used the centrifuge Eppendorf 5415 D. Two 475 µL aliquots were removed from SP:SAMPLEPREP_SUMMARY the supernatant. Both samples were dried to complete using Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap. 500 µL of 50:50 acetonitrile was added to each aliquot of all SP:SAMPLEPREP_SUMMARY samples. Samples were vortexed for 10 seconds using the MiniVortexer. Samples SP:SAMPLEPREP_SUMMARY were centrifuged for 2 minutes at 14,000 rcf using the centrifuge Eppendorf 5415 SP:SAMPLEPREP_SUMMARY D. 475 µL of supernatant was removed and evaporated to dryness using the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap. One sample is submitted to derivitization, the SP:SAMPLEPREP_SUMMARY other sample is saved for LC-MS analysis. SP:SAMPLE_DERIVATIZATION To the dried down samples, 10 µL of a prepared methoxyamine solution was added SP:SAMPLE_DERIVATIZATION to each sample. Samples were shaken on an Orbital Mixing Chilling/Heating Plate SP:SAMPLE_DERIVATIZATION at 30°C for 1.5 hours. 91 µL of a SP:SAMPLE_DERIVATIZATION N-methyl-N-(trimethylsilyl)-trifluoroacetamide (MSTFA) and fatty-acid SP:SAMPLE_DERIVATIZATION methyl-esters (FAMES) solution was added to each sample. Samples were shaken on SP:SAMPLE_DERIVATIZATION an Orbital Mixing Chilling/Heating Plate at 37°C for 30 minutes. Contents were SP:SAMPLE_DERIVATIZATION transferred to individual glass vials with micro-inserts and capped immediately. SP:SAMPLE_DERIVATIZATION Submitted to GC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS None #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples Sample001 Sample002 Sample003 Sample004 Sample005 Sample006 Sample007 Sample008 Sample009 Sample010 Sample011 Sample012 Sample013 Sample014 Sample015 Sample016 Sample017 Sample018 Sample019 Sample020 Sample021 Sample022 Sample023 Sample024 Sample025 Sample026 Sample027 Sample028 Sample029 Sample030 Sample031 Sample032 Sample033 Sample034 Sample035 Sample036 Sample037 Sample038 Sample039 Sample040 Sample041 Sample042 Sample043 Sample044 Sample045 Sample046 Sample047 Sample048 Sample049 Sample050 Sample051 Sample052 Sample053 Sample054 Sample055 Sample056 Sample057 Sample058 Sample059 Sample060 Sample061 Sample062 Sample063 Sample064 Sample065 Sample066 Sample067 Sample068 Sample069 Sample070 Sample071 Sample072 Sample073 Sample074 Sample075 Sample076 Factors Treatment Group:Healthy | Gender:Male Treatment Group:Healthy | Gender:Male Treatment Group:Healthy | Gender:Male Treatment Group:Healthy | Gender:Male Treatment Group:Healthy | Gender:Male Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Healthy | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Male Treatment Group:Wilson disease | Gender:Female 1_15N2-L-Arginine iSTD 4489 3831 4253 2785 2663 2525 3407 4513 4134 4698 3261 3065 4163 4060 4349 4218 3814 4311 4877 5611 5250 4582 4690 4426 6154 6706 4926 5044 3843 3686 4544 8942 3103 6036 4184 4107 4233 5068 4607 5379 4377 4423 6296 4147 5102 5100 4747 5528 4393 4835 4557 6091 4883 3931 6763 4547 5020 6281 5566 4412 4041 5510 5131 4325 4128 4429 4410 4933 4286 5654 4217 4614 4251 4087 3330 4409 1_CUDA iSTD 106079 130108 137570 49283 92930 100502 103988 122302 136104 141638 126192 109358 109641 139242 132560 114600 106529 113875 132882 102458 113926 139407 135858 152643 133891 126271 128970 159245 125292 130994 136948 131564 134438 140758 139988 118510 118752 147636 137682 124839 156681 139008 158462 153820 141370 139843 144161 172903 127244 117181 128373 158150 135930 137955 136044 134733 144004 145745 161347 161984 137189 138904 125890 134348 129297 102322 132361 120463 132931 136022 129910 118952 82037 115205 55172 125668 1_D3-1-Methylnicotinamide iSTD 14637 16457 41962 9889 10770 14130 17828 40198 13285 43245 15683 13981 14876 14492 13230 13300 26561 16148 18211 10658 21441 44428 17401 13652 6412 15799 16790 13605 20079 14691 15800 15064 9897 4525 14798 18855 16458 13427 13325 15954 13740 13797 17967 45402 21926 18091 13298 18599 11067 3513 11073 15514 17966 13190 21906 8587 25175 19927 10025 18822 21142 18068 15185 18668 10664 16038 14508 13586 18254 5475 16269 12436 11992 15969 16830 5213 1_D3-Creatine iSTD 28917 22532 35565 18937 25635 15966 22294 26431 23787 38343 21631 17634 25794 29316 27849 29970 22628 29842 30476 34478 25567 38889 41960 41278 39233 48237 39554 34345 24117 23928 36705 50115 29448 36004 30273 29880 25285 36157 41957 40258 42256 45390 45383 41746 38430 41745 36962 48920 36340 36843 34448 39076 36250 28873 39202 37784 19059 44636 33284 41130 37550 31371 25579 30799 23013 32931 23698 38777 31181 27155 27928 29745 29315 23852 23558 33796 1_D3-Creatinine iSTD 81372 76138 77320 58767 61218 66293 66101 82042 94454 108690 100285 95631 107475 109755 87494 82057 83628 91067 103587 64762 79620 147748 131654 157871 134564 113869 141517 156386 103496 111080 93567 128257 97094 98036 104160 97564 92550 119268 146129 113098 155895 130766 136589 132061 106622 91505 134003 134695 131998 120142 93943 148328 100205 114004 117760 134076 114108 123148 182014 170928 135966 83562 90383 85602 92014 80934 107272 89759 87498 88200 81784 78369 73893 82002 110654 76501 1_D3-DL-Alanine iSTD 517 421 1957 212 491 168 263 1345 1437 525 1392 1183 225 1910 1951 460 1515 1674 1635 657 183 1426 859 588 2210 867 1118 498 1468 1581 755 1636 363 428 1798 364 343 2286 597 115 2526 771 816 1243 948 666 2280 817 2260 382 517 2595 2586 541 898 458 1745 1002 2335 2760 2412 475 345 2003 1559 1607 672 1180 576 1747 395 515 1568 1598 1449 594 1_D3-DL-Aspartic acid iSTD 2649 1816 2887 1117 1267 117 1653 2068 2374 4964 2278 1895 3764 4569 3276 2476 2327 2545 2781 3165 3013 5923 6064 5065 4668 7227 5489 5417 2543 2904 3786 10930 1961 5035 3224 2362 2378 5108 5757 6331 5535 5111 7185 5391 5423 5114 5778 5801 4830 4804 3885 7838 5856 4795 4726 4287 3782 5630 6212 5574 5186 4176 2990 4411 2783 3178 2236 5045 2678 3836 2826 3875 3373 2214 2149 3713 1_D3-DL-Glutamic acid iSTD 7732 5354 7530 3788 4519 4065 1729 6479 6184 14921 6799 5575 9289 12430 2439 1795 6105 2733 2166 1719 1257 13256 14360 13218 13855 16116 12718 6252 6344 1447 2500 23056 697 14344 9200 6270 6698 14610 5126 13142 15684 2822 15104 14308 13888 14369 14411 15425 4930 13116 8339 18586 14003 5637 13726 12234 9188 13564 15647 13767 13590 9534 1110 11222 6501 9114 2063 10936 6887 9738 8432 2237 2906 1531 1618 2324 1_D3-Histamine, N-methyl- iSTD 13157 11568 14019 10347 12390 11221 11230 11635 12183 13594 13180 10302 11581 13268 13676 11772 13107 12286 11936 11564 11498 13354 13206 14668 12971 14281 13971 13533 10846 13287 11107 15031 12365 14460 13504 12460 12053 13604 11990 11058 14798 15537 14197 13193 14406 12616 13743 15400 13278 13292 13871 15984 13741 12771 12334 12551 13098 14833 14429 13848 14008 12808 11644 14429 13134 11699 11384 12182 12535 15442 13603 12038 12402 13033 13439 13184 1_D3-L-Carnitine iSTD 46978 31535 52296 24352 31447 22676 1075 35886 40210 71913 44516 2136 44967 57854 50287 44378 42814 2385 45909 47679 43545 89391 8095 90446 93040 51364 1716 6269 39945 2657 57380 57964 36796 61067 46294 44218 38568 81723 5080 44578 9237 86604 79369 83941 74824 76552 73527 92569 79613 70074 43152 76150 7715 3629 82961 69027 46853 84378 97912 88296 4793 3632 43223 50644 37717 41557 40741 46510 4777 47381 44896 40252 36820 41726 2193 14705 1_D5-L-Glutamine iSTD 5746 5217 6754 3762 4597 3667 4445 5431 5903 10027 6037 5190 6628 8978 6872 5958 6562 6580 6296 7639 6818 10104 10202 10602 10014 11981 9815 11171 5631 6347 7749 14778 5620 9631 7739 6742 5545 9218 8670 9221 10710 10294 12318 9768 10294 9382 9542 10512 8921 10100 7366 11498 10126 8854 9601 9081 9798 10448 12109 10615 9637 7897 6051 7993 5900 6329 6324 8888 7259 9291 7182 6930 6180 6430 5503 7263 1_D9-Betaine iSTD 26594 20734 28918 16269 17291 15570 16808 18696 20829 41470 32301 18122 23574 28879 25941 21382 23560 19038 23748 23931 32153 37746 25393 20971 29351 20408 21571 37080 23202 29249 6437 22589 16851 31600 28916 23709 21099 33029 9747 4887 47809 33346 29576 26411 28394 25538 34729 22202 20739 37121 20421 41049 29072 33248 21951 31367 38195 43282 38816 42127 32977 14493 20212 27140 22857 6664 19402 15514 22066 18956 23807 18956 16585 28710 25743 22400 1_D9-Butyrobetaine iSTD 114086 3469 126669 2479 2223 1392 2426 5787 99736 5670 3446 86320 111592 4433 124691 108791 905 4228 112338 3903 105469 6667 6554 10770 3848 137968 8041 209819 96364 113850 142618 157567 4870 160773 30236 107238 1278 7341 5682 107280 9996 2969 203334 8996 2861 7627 185122 5540 10454 6709 103326 191057 167980 5726 5522 7045 3792 6207 13088 9115 4972 126888 102602 121429 91046 97546 100101 116569 119794 118010 112546 100181 88347 100645 735 126564 1_D9-Caffeine iSTD 28718 22864 30392 7678 23375 16493 23731 22759 24748 25475 26746 18125 26651 19269 29563 28211 29774 32734 29155 7131 26963 35297 33556 39484 38122 28054 32956 39658 30777 34168 22078 32746 33803 29463 35904 23466 29588 33270 33558 27059 40901 39451 39963 39670 32987 38832 38693 44480 37857 34416 27524 35812 25086 35414 40231 34936 36190 32923 39983 40878 37610 37636 19120 32647 30879 24680 29262 29945 35178 32995 23550 29912 28369 28050 23623 30535 1_D9-Choline iSTD 13422 7526 12080 8132 9189 7473 6483 8301 6895 18280 20990 8771 9841 18233 9604 9106 14593 9563 15700 11070 16382 30892 30534 33003 14626 9154 26298 22441 15560 8427 20285 11151 19134 12094 14941 13931 15917 17868 27627 18733 34990 31686 22791 32473 22983 13950 19466 22873 21815 13180 16296 26258 23253 25203 16786 15511 23895 24524 33662 20780 30663 21090 13714 14337 11345 20579 8719 17099 26833 7605 10144 19851 8028 9054 8226 13613 1_D9-Crotonobetaine iSTD 60102 40872 65597 32586 41206 30703 41125 51366 53697 92499 57798 47871 54272 73318 68849 55597 54608 57718 56068 62945 53220 108642 91406 107069 108805 74006 90948 96334 50614 57539 71274 82063 49795 74672 60592 60372 52235 100129 85802 54640 130193 103178 95071 104458 92614 92124 87802 111320 92171 84534 61230 92150 79493 83374 100040 82760 62195 101853 118946 106331 100637 63501 54025 64433 46512 52513 53185 58362 61460 62978 57872 54044 46590 52080 51509 71744 1_D9-TMAO iSTD 6721 5482 7426 4805 5971 4484 5162 1724 6247 9334 6825 5396 6931 8230 7503 6895 7071 6980 6827 7194 6637 9296 9079 10374 9145 10416 9061 9668 6451 6762 7605 12336 7140 8444 7723 7705 6439 8852 9015 7699 9492 9776 9158 9740 8558 8827 9525 9917 8163 8506 7664 9688 9082 7795 8873 8250 8260 9389 9828 9384 8576 7533 6574 7821 6382 6918 6628 7833 7593 7518 7505 7194 7311 6703 6709 7385 1_Val-Tyr-Val iSTD 44541 34786 42810 27248 31095 26186 31890 38646 35600 53527 37850 32065 40998 45934 46808 45735 42108 38199 45669 39972 39556 48817 47348 56767 46256 53348 48070 55152 42163 41706 51425 64103 40038 52404 40119 45952 38688 51016 49444 55265 54991 56986 49144 54585 54464 49161 50435 60916 49352 50444 41807 54894 57124 47234 49765 49418 55389 58241 55918 54003 51708 46357 40167 45996 40324 47167 46874 47546 48870 47618 46904 44550 42108 42564 37504 45304 1,3-Dicyclohexylurea 31109 59297 25271 34249 31524 42197 35186 21972 29698 19407 22140 28975 15618 16837 53620 38459 32604 37091 56391 18633 26081 30608 31152 26154 10926 22269 15088 10840 17225 13798 16981 21369 15030 19683 12886 15270 45062 20796 24162 13641 31298 18462 29067 26989 29298 29384 28091 21766 19462 23875 25906 24980 21691 26473 19997 31683 42355 43605 27225 25653 33877 19226 24541 24476 22410 33734 30233 20365 23711 26442 26541 29033 27292 99824 24041 39621 1-Methylnicotinamide 8591 14911 10178 4655 32040 16374 12369 9139 17318 14403 16527 23697 11388 6767 14103 11223 5435 15322 9663 8093 23105 3222 6076 23162 12393 22064 23199 10251 6333 9640 19258 6885 16121 11491 9885 8897 18468 4626 10216 34776 9855 6017 6359 10007 6874 5417 7577 9130 11665 7170 53834 12215 8592 17460 11203 9419 11220 5285 3801 2126 3880 10797 7390 6974 25847 17443 7409 12483 5462 14329 5677 4727 12013 10889 7378 13262 2-Amino-1-phenylethanol 59916 52269 51013 45663 35289 33494 41997 54352 45660 50021 40303 50872 40554 51816 70976 93396 84708 52894 86939 68230 72257 59310 76156 87275 87272 112232 68156 94340 75869 97864 145315 102319 105096 99719 62988 71923 102795 60017 103061 190001 66661 82803 95088 87004 92109 90263 71198 112856 66256 99137 93183 113957 127486 76511 82032 67471 175233 116334 71371 83947 78715 109940 82906 70789 106427 190549 116045 113863 157780 102428 120620 71586 82036 100752 42879 80779 2-Hydroxycarbamazepine 19 9 9 14 9 9 9 9 11 10 9 5 9 5 19 5 24 14 19 9 9 14 5 14 9 14 9 5 9 14 19 10 676511 3-Methylhistidine 8992 3480 4441 5275 6312 7514 18571 5640 12715 6487 7444 15896 6147 5582 5172 10396 8429 16072 3642 19143 5621 10417 15927 4945 12322 6732 6347 23534 7103 7515 62665 14633 4372 8830 3126 5726 6162 6284 19802 39447 12476 8126 7632 5163 4946 6798 14358 6643 8896 7701 19197 10006 11267 19305 7210 6269 4658 5820 22110 10113 7583 13742 9340 12252 4622 6791 2780 11332 7446 9670 9315 5281 7229 5147 7042 7301 4-Aminomethylcyclohexanecarboxylic acid 10326 7760 12412 5211 6425 6411 12466 8275 14117 8783 5737 8117 5848 14304 12279 7528 2062 7100 11572 7117 10890 1548 7245 15052 1862 14128 6631 4727 5188 5608 19192 10907 5950 8877 2582 9804 5187 7495 6074 7983 1870 1677 6122 5917 2369 2405 4012 2343 5195 1369 5143 5300 6932 7170 7388 5328 33 5174 6775 1821 1764 9848 9666 6028 4302 7108 10453 8949 4975 10463 8251 2238 1985 1702 8918 10413 5-Aminovaleric acid 14338 43718 9507 67626 35183 7104 3832 8778 10047 2799 6396 16909 3069 4756 2447 8495 12859 21573 4159 4559 28441 8418 13546 59999 8047 105836 13416 5133 19928 27255 52218 15480 9613 36362 46228 17878 57114 5014 5052 58255 40172 19790 53581 30076 77185 4751 3440 20674 98242 27447 17348 4488 6815 26218 33357 5642 5421 14606 66937 6171 7173 9151 26738 28070 5363 166244 4052 9814 6380 41131 19118 26787 81248 26976 60152 21664 9-Octadecenamide 2513817 3476846 2471563 4047206 2892399 3456069 3297258 2435234 2230662 1910304 2702556 3008414 2438918 2720413 3655423 3091519 3285832 3308324 2992861 2507056 3587819 3223435 1278752 1734914 1465775 3284076 2684989 1816702 2988562 3462354 2024284 2096730 2044126 2810892 2795333 2284887 2959288 1412565 1585159 2360975 2313400 2443164 1810322 1399452 1883216 2584353 2195565 2748700 1480958 2639105 2553385 1924103 1126034 1762639 1442339 1825997 2525390 2412109 1818847 1259603 1621807 2064701 1803302 2608829 2201392 2167071 2673726 2874287 2826504 3801396 1872565 1752365 3365001 3664726 2712329 3399409 Acetylcholine 4773 4598 8128 5489 6307 3991 3214 6040 6318 4232 5120 4688 4786 6464 6196 6876 5582 5682 4073 7475 5206 5714 5614 5225 7554 12458 5685 776 4155 5384 10225 12281 7772 8005 6090 4834 5304 6137 7095 14271 4162 6170 577 4305 6580 9649 397 8806 7029 5174 6592 4791 1742 4445 6035 4638 6601 996 1001 704 5314 6137 4694 6803 4827 9976 3969 8687 6383 8215 8229 5951 6335 4442 4372 9687 Alanine 2887 3001 3436 2730 1818 2341 2170 4446 4066 3269 3779 3968 3644 5936 5598 3714 4863 3912 3854 4554 4776 3232 3271 3127 3106 8973 3099 4340 3348 3839 3847 5000 3289 4117 3774 3783 3747 3578 2748 6170 3040 4033 3100 3689 3333 3566 3033 4331 3035 5158 4628 4370 5246 4193 2430 3932 6899 4665 4840 3176 3910 4168 2851 4652 5272 4798 6412 3603 4320 5707 4999 4285 3485 4675 3859 3575 beta-Cryptoxanthin 43615 124876 36199 26339 44150 70691 130148 53612 81933 86540 47754 78836 76838 54233 81509 44429 68467 19903 49182 26969 22926 9113 15694 9687 13955 41682 8239 16702 21007 19751 8602 26222 48628 13082 47844 47247 41128 7936 21644 1033 12552 10374 14483 14660 16480 19856 28645 13361 7634 20006 30128 12290 14435 28401 16640 19795 15592 10392 12055 17330 12112 21447 62700 41727 28600 10535 56057 1143 44383 18227 20744 54358 26682 65803 43524 37318 Betaine 637416 684710 675497 678129 798769 750637 811609 773509 794818 489312 540311 631718 600219 751259 664839 674950 628497 806431 695840 694139 442316 559840 666365 956922 613787 1033689 1077590 520483 705098 573080 1550258 1024223 946990 672012 609663 751605 730716 581935 1183667 1516525 468312 649702 712262 681696 676087 724049 574084 851152 767816 597908 783677 583186 735889 542895 710964 529955 429036 562494 542792 496037 600127 1008098 739078 644176 664598 1367046 788428 1032440 804919 906717 762271 749822 866609 561306 691862 722407 Caffeine 54674 219801 874 61794 71775 167181 70804 167122 158732 207831 97715 220770 1911 237715 90535 46603 27419 54 101825 21538 57720 34906 58057 26032 1694 137922 81200 4148 237 21473 261360 64492 12161 152808 1465 242128 24619 108472 70374 141996 65027 23882 25235 34013 63117 28159 16273 25420 47841 1247 27715 93893 201091 20372 1245 47250 24 126726 37637 3551 16235 33932 258060 3402 18881 67458 89304 26204 43153 62383 214092 2018 3649 37342 2257 76541 Carbamazepine 19 9 1 10 14 13 9 19 19 3 31 14 19 46 48 35 19 23 18 5 5 77 30 22 31 23 19 16 3 7 2 5 67 14 3737522 31 Cholest-4-en-26-oic acid, 7.alpha.-hydroxy-3-oxo 14619 12477 9903 15886 16298 10946 12533 11288 12201 7622 8724 10067 7508 9543 7525 9772 16276 15442 13736 6171 8960 8035 9006 9697 5687 31314 21765 9478 14951 12793 24882 20111 23581 16029 12049 14691 17248 9788 19386 19453 6054 9751 13628 8701 8406 9939 9769 12254 6653 9102 27215 10950 16514 10431 6651 10529 10203 11419 6114 5177 7888 12988 19218 13807 12235 57878 14064 27828 18192 10894 12631 12010 16804 15069 6891 12821 Cholesterol 87438 102040 101546 149974 84772 84976 91798 124634 117676 100228 106124 87084 94481 91781 153266 83901 76241 79281 95822 87547 193030 49706 75640 67542 47376 142491 100949 75807 96139 114758 112159 102364 141039 131882 99647 132672 85557 61610 65360 72588 62110 82190 109525 73512 74999 64656 78659 89161 70608 76510 108527 76926 49017 86525 60636 87289 94166 76391 82546 69770 80753 98012 101133 113130 103616 107176 102271 123313 101440 149134 98651 69492 90713 111979 137653 103040 Choline 66658 111498 89051 72361 84732 117910 103751 103693 93525 100240 162814 94513 73497 111220 114511 233084 472610 155798 431297 294808 406371 371906 377162 420387 318817 409637 499082 307551 366416 211083 388628 284373 457032 133221 149090 232934 494541 283910 355393 474267 405038 380091 361225 370651 425262 357345 365648 478542 502668 334948 488751 436015 361222 366212 328940 228866 436575 379802 286763 150403 377681 425423 214999 419552 264158 401006 331340 447578 349531 249353 233940 378673 168799 137034 179552 298570 Cholylglycine 6327 20894 5188 9270 4142 18006 15023 12666 7650 228 242 151522 1585 11342 8212 9436 29596 31442 21083 27439 4841 33846 18316 12501 8720 89257 3382 8628 10396 7118 223148 296086 182032 4138 3974 7951 142769 15974 185831 296495 1503 6198 17553 24098 3811 6340 8501 112311 11177 7079 200765 14018 124638 4520 18227 13377 24626 6707 17126 11243 9297 14150 79252 5651 11562 34231 29251 36590 159283 6498 36634 11643 117338 14330 8245 241 Conjugated linoleic Acid (10E,12Z) 22773 29358 22182 29996 25077 29016 29534 21721 19089 19074 23131 25536 19916 23451 29712 49850 30400 31129 76468 89617 28938 26874 11902 14291 13891 41626 21221 13300 22061 50690 18538 16210 16828 22041 19861 19680 42694 12668 11410 16288 13992 18145 16109 12155 16395 20185 16485 23383 13051 16257 16316 16360 10106 16065 12518 14510 19871 17918 15619 12901 15425 17062 17481 21543 15784 17663 20582 23037 26098 33817 28452 31033 21722 106497 36848 22389 Cotinine 79542 163 24 702 2315 47 6208 230 162 95 131 72 64 342039 59 9232 2672 295245 60613 619 275 28015 111 438962 202264 42585 391 144 273 10248 248917 303005 1555 142 84 463 344 347 391 207 193 89 318 203658 231178 5548 167 253 141 33810 344 105235 309445 279390 239 227305 71 360185 85 123 164 57576 296667 48851 18065 224210 144 293 295 521112 111999 308 79498 321 200 90 Creatine 58584 116434 82525 89881 43260 92178 67217 106496 186086 79412 178368 206906 136407 231840 159576 103424 165585 132227 73448 68873 190483 76339 49380 56727 81915 100876 64611 150586 104546 130816 72857 120454 84606 70469 130239 94184 102846 97943 51887 122869 105715 91872 67882 66222 54834 48389 103099 61127 85515 95439 95042 97590 122362 161730 69221 88631 385656 106965 165866 82686 103004 132229 82420 107293 142078 73105 192015 69982 94631 171234 127547 100497 74840 123994 133718 68114 Creatinine 592290 635436 602635 657589 644469 658026 602185 559337 543612 535585 543890 520245 477262 515616 522291 605109 534211 574067 545303 601754 571611 482088 478589 496183 524533 564798 507637 421697 505658 491931 602238 518550 564133 508148 545949 554409 561864 563518 488581 480384 479523 502205 454271 514637 561803 596048 453222 514507 449822 455648 568253 479276 576778 396228 524318 490390 521416 545838 408745 429274 479372 590855 600812 563832 538914 700161 539778 563603 566737 575896 649576 545480 551691 616485 521989 533824 Deoxycholic acid 7278 576 1633 745 4690 180 12389 594 233 2196 1108 153 10947 470 576 502 7656 486 419 7937 81 4938 212 3256 506 4716 1842 285 790 6623 6873 1855 725 1111 893 1404 196 142 346 1278 41785 238 3948 229 558 5560 486 3566 281 1099 450 771 2661 665 226 6039 1320 832 2807 283 24296 354 30 1463 2045 4639 1570 5777 1633 4490 7663 12043 1906 5 Docosahexaenoyl PAF C-16 135085 257688 127748 270026 158032 60087 68789 38113 352900 17797 17359 47118 80210 17563 48704 153624 14542 18713 116675 166045 16119 7118 4087 2551 11435 32380 9849 7690 18415 12583 96876 52958 8655 21940 18620 246530 47956 62877 2532 9955 4074 4346 4052 12922 13028 10679 52882 20218 2732 12637 18660 5900 18672 72641 68813 77751 5153 8353 3159 41667 2024 95948 167699 20465 22411 37218 138517 23597 211297 177819 173393 7060 19448 39637 22372 35153 Eicosapentaenoyl PAF C-16 226983 451651 27390 66324 38573 15813 499902 67001 70703 21375 76369 71686 15951 28491 48096 224842 40685 43297 247510 264618 40392 7704 7658 74067 77984 51820 10671 14408 52001 317983 50149 14501 34038 204740 30093 49243 355038 89395 6535 7298 14900 31025 15796 9620 96212 75615 9054 9180 13072 20006 32532 12829 14956 12868 97648 118342 119671 12958 12324 11732 9358 15820 54676 29070 35241 66815 211242 36103 34854 65822 307397 19210 29848 337646 59470 38165 Epsilon-Caprolactam 89296 235988 77066 46252 113420 197183 145973 163939 179272 82724 103791 124740 60896 80044 324180 41221 172114 4717 4638 3577 4489 4617 5038 6726 64380 117528 55976 51699 79799 50264 102264 127233 77954 125815 68472 70037 265498 74906 108450 52336 173857 131248 193879 171177 179918 151139 120068 177047 160169 180758 199405 137372 148184 118700 119041 118823 251018 193285 133479 61110 194982 86405 133189 231584 160505 122377 228160 122073 104959 140287 106212 213649 114934 5031 7596 172159 Gabapentin 5 12 18 19 25 38 28 28 30 28 22 24 15 13 20 27 14 24 32 5 19 15 18 23 22 5 14 54 29 66 16 5 10 15 20 17 12 5 10 24 gamma-butyrobetaine 5009 747 7656 4659 1140 395 2873 5201 5944 4360 4755 4389 4519 130 5489 7202 188 307 4186 7048 5098 314 1170 1666 291 9035 5798 4394 4009 5612 10908 7774 1784 8261 5070 4452 360 195 882 10681 4220 1398 5217 4417 1235 809 5115 240 386 251 5006 5030 7895 1075 162 801 5877 7229 3764 3152 71 5859 4852 5725 4338 9727 3616 7396 6165 7578 7580 4844 5292 4686 242 8328 Glycoursodeoxycholic acid 3809 6798 2298 3427 1811 8325 5760 11788 5965 206 1658 15667 1812 8058 2577 4952 6462 7152 6396 4937 2340 6318 4641 2452 4851 15004 7155 18263 3585 3525 150399 42336 33516 1794 2235 2354 23094 6562 53853 69979 2023 4587 8011 3926 3498 2704 3444 23739 5693 4235 15805 4968 17472 2942 6135 3651 4419 3940 2983 4176 3467 3252 26374 3005 4171 76500 7578 8969 28597 2969 24465 5657 49464 7178 2192 1560 Hippuric acid 2691 2957 4729 2066 5174 9607 6850 9335 7191 19592 8672 3593 1606 13681 4826 10507 2507 1323 210 7537 3610 246 1463 1160 2319 1738 16668 1484 137 115 128 1085 4037 63 1557 3299 4086 12213 91 1645 2260 276 200 1955 1501 62 1366 1710 72 218 3006 3091 2967 2520 4505 6427 81 88 110 1596 136 9069 9546 1575 1488 2852 5130 40 1674 6930 3203 1996 3226 6559 5740 2994 Histidine 18852 11658 19537 12006 13938 7453 12099 15198 16827 22955 19260 15055 23604 28841 31855 17359 19968 30414 20550 18929 26318 22876 27453 19528 14212 69685 21602 24654 15651 17040 24842 74737 21950 22101 26457 19517 23248 19841 29981 63112 20263 18974 31721 23213 24291 21698 30166 19302 20254 23075 34786 38033 31891 22552 17008 19218 20116 22302 18703 17092 25950 26021 14812 40630 30999 31079 23640 35381 24608 24638 28235 34467 32329 19160 17218 31028 Hypoxanthine 13135 50554 7371 14796 12793 29262 24914 25152 13759 11983 18365 20945 10226 17144 20504 30023 8719 12239 18082 23880 29754 14113 6419 10431 5669 5149 16124 17883 5763 17419 5660 9925 20548 9532 19550 14877 23624 8577 7423 10049 34309 14689 19402 15014 21208 12511 10484 19023 15773 5681 21971 13558 8230 7265 8038 11372 33650 4757 1204 17426 12956 14044 18033 27819 8019 18290 25084 19325 1634 10214 8371 13099 10430 30146 21448 12510 Isoleucine 23433 25059 16189 16169 11783 13208 4978 19173 13095 9751 13926 10471 10582 20403 21451 16621 11182 15584 8907 17007 9172 11508 14360 12417 21627 19017 13233 9124 12337 11836 13325 12599 13398 9713 18916 18702 18768 11006 9206 19893 7684 16667 8571 14755 14525 16236 7922 15329 10553 21377 13502 13371 22015 975 14333 16314 19053 14935 13797 9644 14775 12515 10884 13589 23111 13245 2948 13682 9668 14805 22034 14615 17930 24172 9425 11363 Kynurenine 3608 2960 3766 3088 2290 2112 2705 2925 2134 2737 1734 2341 2256 2904 2616 3493 4192 2434 2921 3951 2746 1742 2955 2496 2707 4526 2332 2390 1974 2879 7528 3647 5052 4495 2600 3390 5273 2499 2837 6136 2603 2572 3023 2691 3724 3143 2635 4859 3158 2984 1666 5439 3366 2190 2954 2171 2892 3447 2103 2026 1909 4968 2829 2827 3604 4919 3777 2520 4707 4445 3954 3568 3611 4805 1577 2853 Leucine 34958 43438 40971 40447 34218 24078 26202 37965 33054 27104 30434 30998 23479 42917 53623 34900 33984 38910 24277 42178 31573 26635 39498 31348 44662 47003 30304 28547 28464 27650 26821 35775 31207 34736 50577 31647 45906 33033 19010 48900 19819 38678 23077 40791 35501 41788 23886 41995 28961 41123 34986 35677 44834 22466 36430 32286 57195 34301 29316 23335 36568 32717 27906 41479 43620 42434 32784 32500 22711 45460 52414 31080 44427 43699 21636 33330 Metformin 5 19 24 9 17 12 559659 10 55 6 24 14 12 4 25 19 54 10 5 12 14 39 15 5 15 10 15 24 5 26 5 15 12 9 7 74 14 15 5 10 34 9 9 14 14 14 10 19 19 Methionine 13970 13096 10806 12691 11328 9306 10659 15522 11283 10664 9379 7860 8746 16691 17083 13746 13504 18240 9478 15587 9959 10011 11216 14951 12120 45465 48179 16115 10509 15873 145391 31192 26111 12398 16112 13887 19915 9785 70335 217278 8540 14414 17267 11839 14016 13227 12386 15610 9556 14880 32780 13758 22328 9197 11586 13467 15064 11841 12211 5636 15301 13866 11206 21353 18093 111464 16312 37512 10190 18324 28514 15659 23794 14711 9021 12533 Metronidazole 104 5 261 9 83 363 44 467 212 15 7 135 1196 96 2152 203 104 5 185 1036471 5 24 133 1397 3182 173 33 71 45 203 247 66 91 67 35 48 53 41 45 50 7 33 4 73 2 5 173 17 34 73 192 5 165 462 60 68 149 34 78 221 69 118 93 113 360 26 51 9 20 158 118 530 4 54 N.epsilon.-Methyl-L-lysine 7925 2504 16765 9474 2853 3866 4270 6758 4880 4825 8009 5742 7468 17366 5504 5864 16316 14270 8803 8756 5851 11771 15830 11015 7762 10662 7577 9012 7067 10390 5361 46652 3236 12168 9896 11401 5567 6986 6905 41050 5815 6052 8910 6948 9839 5691 15903 4420 6402 11902 30421 14698 19720 4998 14887 6233 6362 5380 5142 5265 14590 9640 6521 8501 12179 16669 6560 17365 4733 6693 6364 17152 10770 9363 6042 15553 N-Methylproline 3642 17550 710 1172 14909 1797 5109 17721 17162 16448 19466 2801 3269 15738 16445 15138 16109 14920 2920 688 15170 827 2136 17203 1374 18687 22213 14605 14113 1083 15120 19654 18402 18763 19327 1733 15022 1877 3638 366 242 1658 16150 2312 380 837 1631 2470 957 1221 24316 1436 17442 958 4073 187 17663 715 355 1682 2086 3595 15459 9502 16478 17761 21576 15839 3672 7434 17881 3711 4287 4737 17348 14591 N-Palmitoylsphingosine 37823 52143 44083 68029 31237 1071 39348 37353 39265 39599 35555 55582 32191 52762 45959 57146 65822 65825 49357 53383 60207 54139 27237 36282 31456 53438 57610 37024 53092 69882 44255 3643 53560 76848 53071 58313 3337 33871 22085 35057 28511 34382 45531 27237 40580 41660 29831 55721 21294 42757 62254 36052 28425 35312 42693 36548 36874 46283 40354 27177 42978 49512 53829 50806 42317 48523 43837 52031 50616 60350 39557 31060 48019 4396 39112 50679 Omeprazole 71 56 384 50 51 69 34 95 71 62 71 135 65 262 90 76 59 34 60 11998 53 50 37 183 43 60 33 53 54 50 37 89 71 93 49 28 65 38 46 33 118 33 3730 52 65 48 100 39 900 42 65 48 34 32 33 53 390 34 39 146 57 67 90 56 53 54789 89 46 96 38 79 46 37 827072 81 98 Ornithine 2280 1878 3570 1705 151 226 1926 3652 2686 3572 1952 2082 2693 4104 5182 2609 2765 2837 2724 3315 3735 3772 6818 2743 3130 12293 4300 4092 2993 3988 3265 20209 2773 6799 2776 2223 3861 4555 4394 7903 3341 3609 9736 3837 3692 4409 3298 4482 3122 5725 6186 9949 6317 2340 4029 4010 5702 3797 5942 2656 3065 7647 2739 6658 4439 6487 2822 8980 2774 5870 3058 4225 5251 4336 2381 5139 Oxindole 31666 3419 35006 31546 10104 39292 17891 37606 51613 26847 14012 39030 26509 27444 17621 36501 18942 3912 20821 41576 13705 12636 12380 8801 19085 9923 6704 17558 10039 22941 12972 22936 17690 16212 10428 14468 26694 16835 7097 24706 17572 15243 14890 10114 17338 17373 8892 13381 12336 11861 27489 24586 14148 14343 13765 4309 17822 5674 15277 13565 11392 26384 21940 25048 12078 7534 14851 14343 8825 68257 31582 13853 10882 18311 10418 32203 Palmitamide 79734 115029 80525 108461 92933 107554 117331 79314 84244 66927 83476 95791 69878 84670 120706 98793 114860 112421 102372 74641 122584 119102 36855 59926 61656 117814 95327 69515 96106 130938 75179 83446 85336 118064 111820 89039 78856 55727 39028 81837 61459 66387 58210 40951 62297 70166 52938 75361 44513 83122 77732 64475 38198 48215 43065 57576 86081 66310 53101 36352 47992 63743 63374 83347 71243 67835 84416 90347 92154 118244 67862 61479 73569 134273 69789 97679 Palmitoleoyl ethanolamide 151731 207185 151514 93941 122863 169138 220278 117667 138814 106342 127866 182859 116477 105992 168464 324417 274325 321970 323411 285923 188623 234408 91120 143253 109754 230699 168834 62731 141572 216164 186047 143440 145802 209702 127508 128788 181602 148871 96806 134672 124228 193108 99410 81114 103261 160521 127546 95465 90622 195757 139556 106940 85440 174491 77374 86512 171723 132844 45989 86686 77717 114366 96525 132698 122572 132069 158317 89858 137696 190508 136132 155140 168886 412454 271896 277627 Phe Phe 7905 59014 16828 22733 10926 22725 31783 31751 12935 7287 8449 15837 6637 6362 49571 13566 24441 24717 11818 34593 23506 14358 13378 11644 11579 6149 3672 2011 23672 8575 7236 10636 18352 20221 15999 33851 20310 10783 2199 2631 3967 5594 3613 9790 5984 14160 15407 6733 3291 3092 24 8925 14741 2779 5145 11400 127 4469 2155 8385 6392 2484 15528 9057 321 4124 5552 3211 1978 2470 22993 13011 11275 70289 26001 11415 Phenylalanine 66596 60466 57629 53212 40166 37246 48280 60450 50237 55802 46658 58121 46455 60052 78454 107458 96851 62539 99965 76311 81907 67735 89044 101461 98917 125504 80935 108386 86114 111032 166288 116055 120794 112645 73034 81739 117086 67054 121143 221756 77202 98334 110904 101601 108406 104366 83443 132285 76052 113783 105307 130940 148499 89722 92119 75647 199162 131984 83795 94999 94446 123146 94022 80574 123177 221612 130683 130512 180389 118523 138948 82018 92695 114154 49126 92860 Piperine 42358 309623 42486 24730 92835 76101 112995 315321 202626 14188 168631 181711 460036 153888 215616 326563 20438 30206 22081 44484 6602 59753 134922 75695 8788 185380 24635 46417 9630 173667 44081 101639 44044 53756 119883 222575 25871 61725 117109 2457 62901 12542 10492 82567 16589 34652 3719 35902 361954 126178 35838 71690 1236782 20491 105906 64116 2322 77120 44064 67346 51716 35095 8747 70196 106251 59292 40927 23474 21564 16186 72789 100037 38167 130926 12644 82729 Proline 5588 6609 8065 4891 4603 3301 3740 8384 4923 4231 3694 2914 4602 7474 6004 5819 4449 5077 5802 6219 4191 5236 5070 6790 8717 12936 6095 5313 4945 4462 10228 7920 6991 5851 4453 4883 6041 4315 6425 14993 4206 5080 6036 5120 6471 7224 4434 8459 6019 5900 5947 5908 6541 5684 5465 4857 2836 7288 5810 5112 5856 5610 5150 6272 4946 14808 4545 6220 5501 7577 11702 6004 8022 7090 4998 4309 Ranitidine 14 14 5 16 21 5 19 14 15 14 9 14 9 14 10 14 17 9 19 9 14 163012 14 8 22 25 9 9 9 18 11 7 9 Sotalol 11 20 133 119 7 31 9 41 29 88 39 9 52 110 85 18 45 64 1010 59 67 17 78 96 83 142 83 83 85 29 4 12 61 135 78 127 68 56 23 94 66 89 112 112 14 89 56 1009 35 54 54 120 17 105 79 76 86 43 124 45 46 19 68 47 71 110 83 75 8 38 56 71 61 18 41 82 Theobromine 6167 11772 4622 6458 4867 7680 5200 13254 7116 4286 4112 5788 93 11898 6726 3915 153 34 4926 3346 3173 1736 1564 119 39 1054 610 51 34 66 605 674 1546 8754 50 12928 388 5922 376 600 2476 81 139 238 3001 396 42 73 143 4357 62 3396 3640 384 14 2738 34 6854 333 93 27 201 10984 35 513 3624 10038 181 145 4447 7717 20 89 163 950 3499 Theophylline 132264 226815 99166 132826 89538 140711 97556 257458 151629 93287 81255 115849 10416 289261 120004 87632 28323 55 116746 93706 94999 48163 47930 19679 23723 58463 50774 13668 3226 13605 65976 106201 58284 205112 5557 298876 34364 143344 41175 68264 74700 16195 13452 39586 77869 41505 9397 11352 24049 96225 16670 103429 91763 35630 5035 60760 80 157686 31955 21859 8968 31518 337260 7518 53995 95880 223889 34807 8514 97396 235608 6286 17349 22134 44911 84786 TMAO 45858 9190 31141 11264 14771 21841 24328 20051 66520 15348 21843 71289 40204 48856 18660 29176 4097 6779 19311 15900 13418 10018 21239 14055 10860 13139 40524 12847 11355 10992 37700 41576 17675 28102 11620 13190 13483 9974 15640 108739 37940 9249 18099 15072 25036 16079 8153 19493 9318 5982 20657 16371 15444 24255 14935 14681 14153 6922 11575 40434 10295 40249 23150 24859 15654 24950 11327 54367 14674 57406 38908 22438 19192 4104 12747 23643 Trigonelline 31709 264635 12177 5019 23961 14771 41403 11539 42595 145136 47104 119249 9870 286340 40789 38075 5650 5543 42811 57894 106614 5256 9108 9420 5715 20478 4353 2725 3238 4589 20498 34588 9666 35420 4806 74760 40945 125938 10792 4208 13796 1582 6651 3777 9680 9765 2851 13621 3432 6948 3482 23801 97624 10423 4287 9328 27 180308 2962 9507 2323 132299 347226 4027 18138 13534 18444 11027 14645 147139 90722 18818 5163 10343 34926 58909 Tryptophan 41082 65552 34455 57674 46159 46213 41123 36591 43487 33925 39402 31517 29181 34420 37467 35586 34594 45181 33785 49092 28438 28477 27793 30489 28836 71593 16772 27812 28062 27472 51159 53003 56016 36247 46714 45115 48959 28388 27829 51440 25685 32127 28878 33240 36476 34803 31739 37093 25872 39600 15647 38344 45120 26364 38457 29011 46187 34918 29340 17639 29195 28534 42026 40200 49910 33410 40116 17114 37646 48753 69244 38137 37701 62720 19726 31020 Tyrosine 2133 4214 2195 2590 1661 3311 1995 2418 2174 2164 1754 1510 3941 3080 2384 2471 2585 2810 5474 3610 1791 2065 2553 2764 2252 10117 4882 2699 2227 2043 6284 6238 4928 2253 2264 2940 3628 2079 4028 9866 1899 2202 3464 2746 3301 2199 2426 3176 1810 3026 3012 3172 3510 2001 2582 2772 3253 2226 2880 1892 2100 4226 3655 2996 2799 5980 2907 4229 8749 2973 6189 9434 4170 4150 1514 2102 Urea 117736 215207 146096 142201 142550 155278 140986 143131 149414 119368 148353 174202 108910 127790 146917 144844 144661 145517 117614 149094 117262 98545 118184 96136 136290 146987 117206 115342 114396 131674 116401 159128 149738 130734 105774 160514 133638 112390 96421 119442 101162 109435 89220 121595 132820 120917 86646 159068 89262 97090 105064 99577 122090 110955 123641 100875 198313 107587 111260 111651 100113 137335 158041 123327 115993 148433 116018 126321 125322 180333 203951 105805 109339 147175 108823 131111 Carnitine 219451 244528 386971 318116 341784 208457 177633 347275 340606 350836 332137 253393 264034 337127 369263 349247 326912 379387 316314 282910 265184 309200 292998 323421 388820 356472 283028 312964 229385 248399 253796 415235 420133 333312 286185 235405 255785 287777 277581 372612 195025 288305 417141 354018 281553 319425 250645 370311 458602 293789 240584 406673 328969 352662 393413 311081 551713 364588 363526 228891 390343 267840 244068 349984 371007 279017 418846 171914 302253 443844 379482 241799 324540 275969 228285 275156 Acetylcarnitine 393698 377623 585186 761656 804075 400670 512095 479730 681357 561232 654932 699333 484984 433903 617841 431771 533962 589792 921158 541847 1127616 417105 531396 339366 244673 623314 1006536 642516 912261 539447 321267 1299970 527138 1445187 1030550 452165 419277 519723 541867 532467 338184 367467 632492 432362 437428 334826 682213 579389 397414 368442 1022031 494462 614740 583703 472275 358936 1046498 425889 352157 295948 468788 507248 522704 986108 552012 796996 690247 746180 398087 712074 500477 477815 579030 410802 898316 1020980 Decanoyl-L-carnitine 13770 15274 14261 39897 55608 24334 27970 9649 17536 35414 20870 15070 2603 3006 25853 8962 9882 6134 9839 14793 3711 6698 10435 8725 2930 3851 4960 4019 26473 31265 686 2455 7942 50110 7156 25076 23442 20495 5519 4249 3161 5869 3127 3081 6997 10922 5717 54152 6022 6318 3699 2912 5154 6211 26000 9397 11567 3483 10115 1754 2871 6202 11314 13365 3064 15072 36423 1777 6830 48193 8309 1152 5837 11080 25871 15786 Lauroyl L-carnitine 11556 13388 12182 46848 50860 27133 24524 8486 2871 6730 4849 16517 2197 1702 17399 8025 6840 5559 12068 14802 1876 1624 4814 2782 532 2265 1622 708 3847 27544 911 1024 7788 31637 4472 15459 14676 10572 4686 1520 1269 1533 1026 899 2525 8008 1328 4491 1793 4869 1624 930 1999 3522 12944 6406 1274 1530 978 627 1307 1831 3770 4051 2056 25001 29341 1129 1610 22026 8052 320 4544 17800 10551 5479 Palmitoylcarnitine 31124 72041 41770 74501 77457 77463 64830 59953 56937 31844 6422 39988 2665 6414 54744 51475 11763 5507 70205 42099 29865 2307 2440 5410 2739 13035 8436 9620 65542 53453 5271 26190 43720 21521 6204 61881 67185 3933 3717 16585 4118 5935 7613 8003 2517 9008 16354 9094 1432 28609 40603 7939 5680 13962 7464 29795 4529 4581 3022 2451 4904 12744 13841 5684 8008 82035 89356 26951 6151 54492 35113 23757 42285 79500 21172 64789 Oleoyl L-carnitine 32829 59328 36707 106550 96143 123838 84739 83172 77617 33274 33492 53098 1721 1100 75938 65337 52517 49092 80956 42926 37273 5646 21217 2969 8293 31872 6094 6200 103536 64890 16166 47474 49454 76579 52786 82890 91230 29755 4259 5543 3723 15941 3817 33470 18173 30132 30784 38246 1826 28802 79399 1717 4964 3648 34765 36750 43774 1809 14476 938 1368 53148 45515 13443 39723 99019 101432 12224 35565 64215 33126 38722 64732 77845 155392 74479 Sphingosine-1-phosphate 11733 18509 11375 13128 15426 16388 20325 22079 12058 12592 12749 13089 8500 11596 17536 13648 9403 11528 17994 5040 12169 5690 3710 4763 5179 5167 2282 5966 5857 13633 4248 8202 7038 12420 12628 6345 17135 4924 2201 4516 5496 5975 5520 4810 6193 7579 4755 5653 6244 10807 6268 8593 6943 4965 3781 6406 7628 7370 6358 4450 4664 9768 9518 12626 13818 3911 13405 5874 6904 15235 7577 11037 13481 19117 16726 12359 N-(15Z-Tetracosenoyl)-1-.beta.-galactosyl-sphing-4-enine 4860 1855 9543 2729 5863 2176 5885 6191 7575 5028 1837 1939 4048 1991 3063 4441 1415 1791 5052 6765 210 9660 7499 8955 7365 4358 9766 5412 1154 2225 6884 3783 5124 6512 4473 7579 4577 10577 12352 7501 7698 7280 8088 11397 4603 10115 5971 10204 9574 5390 2769 5653 6188 4381 6305 5022 4523 8304 10162 6329 7815 4580 1504 1576 1357 4636 1665 4534 4359 3828 4249 4922 1217 657 719 5261 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 123719 188830 93219 183000 147509 174003 238255 172893 259863 49937 68699 118111 71317 68470 121637 146031 103582 147807 132777 109851 144231 53943 51398 39624 61994 137083 60708 44719 123493 141107 116377 76432 120636 99493 80390 131315 157496 49759 40424 44392 44105 76002 78945 39518 58330 76329 69069 72495 43429 78084 111028 47275 48656 62181 59276 65180 61686 56357 31584 28300 29177 81107 96879 102760 107552 81729 133105 92084 52373 131072 114972 88845 115584 155746 199120 161564 1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 34256 29236 37926 20806 42117 23454 54704 27354 62782 37470 30223 25622 35190 28868 36673 30454 42630 30390 19410 35113 24189 65003 81597 48996 41702 65143 75609 36555 29350 26142 27232 39558 46560 38092 44728 55930 34255 66847 54421 34270 66156 41592 52378 74156 46714 45023 82934 60506 45437 23521 37730 52258 57337 58040 49817 21273 35660 36192 23778 29669 29560 49345 36840 39530 25829 57143 19723 55791 63525 16842 26374 31316 20601 31092 31470 38370 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 254800 204970 279375 237168 327594 182346 306752 193069 342723 211221 241384 270105 260321 308121 109036 223822 283850 240359 187484 256779 201045 366886 369795 410908 300996 376598 484506 323538 297909 255894 349826 359538 328896 298748 323006 307884 293000 400019 556245 338391 458014 389061 385483 470705 374409 300373 360032 442882 270500 200429 473050 309634 350120 317571 369762 178333 312399 342085 212326 207466 295811 355416 257878 256499 239718 438742 137342 396674 358325 214726 237012 261982 239314 184210 277910 365939 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 5900 13512 4970 4870 5532 1463 9482 6621 24481 9576 39566 19819 19041 18199 26611 7656 14779 2092 6269 6139 10955 1855 1719 11118 7562 10708 1092 12109 3671 7723 3551 2286 2717 21234 7718 10602 5729 2900 1157 1910 12505 16168 7843 1558 3416 2790 3125 6975 1244 4377 12410 1891 10533 13804 8364 12537 1505 12555 11427 16132 12123 13760 23001 15471 4237 1518 3539 15336 4225 15892 8215 12596 19982 7463 13282 17487 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine 53566 68408 66203 66189 75448 81255 98058 83994 82736 43482 42032 54495 43278 42464 85474 78061 85940 74734 71457 78446 82848 58061 55988 51222 49538 99233 94254 54061 79619 87526 92970 59401 97231 61273 61416 98082 106757 57157 82387 59592 49928 44198 72559 57139 63882 59454 52019 81102 34408 56417 95300 47838 50330 47106 66323 53185 76983 53283 34867 31021 37366 78942 74450 70999 59244 140492 65523 101035 84074 60407 81044 63437 64552 79041 105260 102052 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine 320419 419782 512175 956212 374208 596538 282826 361788 232833 526561 406554 316805 223805 341486 333430 663866 825620 747484 762042 759202 628708 352289 545435 455195 449285 735489 837536 547074 773615 423987 774944 598204 1025652 479623 642233 630410 672815 361564 306618 977336 456427 454476 518671 542946 674082 243890 524779 681468 502092 576058 962785 670785 309593 472662 288318 797309 628437 313547 679274 255315 634574 580927 584618 530229 595438 1429230 1085433 497304 468062 718867 622573 798408 806073 725364 300059 314299 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine 2922242 3525206 2607606 3513869 2892213 3903584 3974748 3348747 3599221 1465895 1864956 3083520 2694754 1824512 2480364 3249596 2476740 3538434 2926659 1882261 2506119 1351190 1319809 1398385 1606466 2480203 1197477 1762073 2887636 2873047 2031611 1939798 2587522 2109898 2094925 2331434 2482098 1619058 1087492 1394972 1059022 1232491 1828929 996488 1499434 1721960 1263504 1564006 1014458 1608000 1962051 1055034 1625374 1557938 1018244 1866435 1447418 1939509 1279908 1449521 1060128 1886580 2162584 2343164 1812756 1644033 3223178 1587335 1302695 2726999 2621037 2057249 3184156 2581641 3353588 2089480 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine 39595 77008 39604 97430 40714 53708 76762 67583 44701 19964 34135 38529 34055 46130 39610 65639 50860 66673 66778 26880 65381 17510 26338 19364 39377 84127 18237 25904 61088 55802 66315 56351 44552 23683 24135 26910 46035 14843 27530 40846 9656 16747 26113 13025 22697 21623 15198 28303 9662 33587 35013 12063 73940 19548 13700 38262 24322 39334 18366 39117 13060 26636 46454 45737 40144 18534 95999 31470 20191 47879 78038 34588 77623 46158 49720 19975 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 27967 29364 23264 13668 24237 23370 23592 24385 10827 24011 24126 12077 10906 10750 11551 20470 15692 14744 11025 15448 10594 9243 12995 5424 10214 3014 5946 5286 11646 11025 3256 5403 12627 11550 10679 20938 13523 11157 967 4072 13570 6979 5308 7456 10297 5830 10606 10340 9482 9435 3486 9031 5085 13378 5337 10962 5796 7806 12758 10414 1265 9814 17213 7907 10139 9685 12947 4165 11920 15346 16740 2755 3157 16300 8400 10359 1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 4191058 4521992 4293022 3574626 4485446 4212528 4856346 5384203 4842448 3743597 3667250 4198992 4450689 4715206 4950428 4338666 4230431 4209788 4310548 4274252 3370548 3612291 3276120 4735922 4229619 5835352 4060594 4389624 3488432 5351892 4899562 5325727 4291261 4519907 3701852 4893861 4374681 3410358 4454392 4180757 3716613 3824430 3902784 4274444 3882263 3756032 3122049 4486462 3284520 4445731 3514750 3629868 5161064 3662073 4583723 4814170 3192236 4647038 4453800 4422810 3586100 4367193 4743990 4621503 3544425 4024113 4424973 4782992 4994684 4982272 5406080 4051842 3916106 4049785 4882964 3926626 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine 38212 48699 27266 32460 4290 56775 45231 51252 8890 20283 4167 10070 2670 13693 7378 7929 3686 4116 11671 24458 6649 12954 3454 18380 19773 5249 10215 2152 7985 6461 2885 1535 30295 18915 14729 31347 1032 16270 7108 2575 16391 3265 12310 14282 3267 19719 2123 23838 9961 19237 3757 2221 16872 13983 2080 21887 2888 13978 20277 14786 10457 14810 33807 20091 5638 18016 12559 4407 4634 9691 31151 4973 4852 9565 25335 4308 1,2-Dieicosenoyl-sn-glycero-3-phosphocholine 2632 2342 3563 3019 1298 745 4602 3704 4655 3844 4743 3042 8189 4062 3522 4367 133 663 2378 4257 4687 3680 677 1213 3748 6067 6186 4055 348 3083 6607 7274 1383 2558 3860 4593 4264 3517 6677 6631 3560 3653 6110 4482 3931 3740 3568 1476 5043 4499 4944 3898 4536 4803 4110 3910 4688 3912 3440 3323 315 3874 3920 1131 3184 1878 2591 1358 1058 3296 4691 4020 604 2567 4824 4006 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine 97463 184103 117886 87563 96182 125010 90914 129298 51941 113218 122575 56809 92327 80742 76108 91332 94856 76995 63592 90862 142835 47110 65624 47723 57277 80406 49315 52577 61220 71475 56085 68286 77287 62899 51572 89170 82309 37822 28640 41970 81086 46538 40089 55080 58436 38039 47891 53962 45624 52405 54735 44104 41881 54850 51462 95551 61615 39344 59688 51202 50178 56221 84785 78706 53880 57921 75360 40899 45031 81404 97262 90455 80913 75197 54827 44047 1,2-Distearoyl-sn-glycero-3-phosphocholine 67671 53411 16715 98758 13196 58862 61862 13525 13245 76418 60962 57454 66323 79646 67146 80403 82796 75634 21581 77821 12912 60778 21427 80995 58994 92146 66992 21651 68757 60434 63029 90570 23400 18473 68878 75496 65652 47622 65650 95532 61932 59327 24546 64943 87502 57633 53648 22221 60879 16642 59112 18098 72200 65250 59250 64410 58302 25359 89155 17004 56765 80623 18311 79043 63560 23980 19666 80573 21155 76462 86810 69036 13367 70593 73372 10401 1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine 14412 49992 25204 17354 17404 15868 17178 25051 6379 26317 23925 11689 20079 23266 11471 24326 15236 14395 18702 16635 21075 8082 14358 15460 17065 29218 22891 8799 9146 11205 20670 22429 23601 10321 13601 14244 15696 5378 9355 22041 19636 8675 11900 11422 21400 7923 11616 11048 7638 21001 13596 9155 12143 8576 9155 18318 8845 9536 18260 12076 9198 8790 27315 15211 14107 47120 21308 12113 7929 21481 35173 29403 25022 15851 8841 8574 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 2878272 2949418 2329950 3041086 2770399 2560413 2135519 2242402 2738048 3652711 3743454 4327906 2288548 2946126 3641436 2438206 2789869 3284424 3509137 2660248 3067682 2699862 2177451 2185469 2201434 2001022 1773127 2496357 4124007 2517471 1377544 2282735 1908438 3931964 3293653 2735996 2462122 3044748 1322319 1288221 2828408 3432666 2588392 2208192 2584758 2333073 2815567 3269389 2404608 2046263 2528216 3085020 2119006 2847338 2234528 1997484 2923264 2752012 2620690 2430098 3039608 2771420 2952864 2578407 3585537 1541512 2400466 2054324 2523126 3250812 2316772 2273504 2374916 3582226 2533282 3168027 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 16032 16397 20832 34722 13011 28273 21728 3300 13300 58098 49740 21286 13498 30434 27603 39918 33221 36982 39231 42314 26698 9906 15454 17716 20772 48304 37489 32121 38379 29280 59657 32620 47508 23767 21988 23575 33998 12747 25587 48162 8918 14975 17120 21120 20542 15319 15704 29738 10302 42095 36508 15165 46610 19829 18161 52305 45770 14589 20395 24228 16202 30588 30132 38265 35811 27784 53027 43926 42595 31369 54543 33654 32223 29038 10006 21932 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine 6908428 8143950 6462551 5241363 6548045 7773510 7750712 8072852 7506956 7734200 7312699 6477418 6170521 6550699 7953962 6745276 6304202 5494844 6122906 6171713 6564030 6070691 5454294 5618848 6617222 7415228 5487972 6143667 5507382 8064593 7606106 6670556 5732093 6968852 6015934 7254792 6857455 6282052 5259033 4629412 5823656 6047824 5533533 5849840 4940881 7037346 5039256 5869545 4395124 6175890 5426431 5472318 7027116 5254905 6573902 7079700 6627888 6453072 6048970 6752002 5679298 5542776 6632344 6305248 5436933 5127336 6266994 5605740 5944068 7621906 7388256 5646690 5705803 6846879 6651998 6291908 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 23206 30037 19880 89900 31675 96397 50693 43773 16927 32418 63423 47112 27374 18609 48221 8918 45448 54804 23890 23297 29101 36635 30993 17024 15201 260759 33335 15982 32298 237938 220988 236174 294415 294307 17240 67037 254092 47207 11620 46571 16461 11009 32826 188396 30293 22767 31552 20774 14877 21701 279766 9288 34339 45220 20778 22268 23720 12778 11470 14773 20197 42870 241150 14761 46082 20881 15875 29823 27623 38785 38253 252658 19619 39588 271913 16477 1-Hexadecanoyl-sn-glycero-3-phosphocholine 134018 119590 107852 84351 137917 103136 103456 148413 122924 48673 75937 92715 86924 61500 53806 69598 53604 64985 71740 52522 47189 43221 51480 56052 60002 33013 14267 45672 44804 47859 23003 21245 48519 46528 43622 52182 23405 44105 14599 16459 44796 41394 41046 37845 53880 45551 33870 60075 33101 46250 18336 39514 23542 40360 39801 56910 39334 88894 64840 64699 38619 49696 70941 57747 49907 16123 61816 15448 21005 35110 90834 58022 71887 47656 68464 39554 1-hexadecyl-2-acetyl-glycero-3-phosphocholine 468410 917298 378673 844196 731859 726277 756427 920176 761824 210866 211830 565806 351777 355452 587975 716256 567032 740179 847648 494093 566378 241460 220459 236018 356117 568447 184948 276292 607062 770380 253362 396431 381986 549846 415129 569489 573369 249530 138488 186083 187042 255988 325283 213961 354743 329746 256966 496427 215707 553640 320984 256951 243423 318899 330456 362220 210540 385151 263872 245316 192283 483963 683810 580981 817636 223356 925401 350807 306172 808012 677204 462492 534618 748961 1089743 591607 1-Hexadecyl-sn-glycero-3-phosphocholine 13381 17361 18810 238930 320899 413270 473361 111029 370301 20024 19203 182258 12240 145454 306867 313731 231960 240534 241147 253316 375642 130423 119338 84892 135760 250886 156304 120245 270321 324273 198798 138741 243847 195300 19202 323805 354174 124610 134047 140331 130532 126969 140170 109978 164410 158576 121128 149154 66046 145261 222093 104447 111248 106891 182736 157861 154849 136719 73406 95969 79889 199560 295025 15560 252859 317375 250966 190878 191517 213439 348084 11296 202957 360459 404339 351026 1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine 7807 9147 6775 9401 8313 9062 10250 8417 9856 6070 5513 8895 10754 6701 10403 9284 6344 7568 7835 7432 5786 3068 3702 2603 4092 6063 2525 3089 6611 6628 4175 7479 7579 6288 7366 7891 6981 2189 2811 5223 2060 2566 4244 3677 4231 4014 3625 4856 2623 6867 3832 2630 2751 2874 3569 4690 7109 3711 3321 2214 2168 5542 7501 6502 6390 6607 7349 5722 6807 8536 8645 6732 8399 7368 8486 7670 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine 299906 235816 361791 48832 376215 276527 339350 275381 312678 417922 327278 298921 261506 311503 311329 393700 377092 474152 536690 604690 67418 348895 530989 474294 331011 724910 1144484 406386 572633 311968 993513 363962 739385 441913 442080 565777 569526 363378 663807 808716 401370 451420 637282 558099 501203 317220 583135 695959 385768 477008 592157 462249 470691 414765 475907 506208 471126 375498 516706 300662 568617 476035 386569 452413 412310 1058166 448191 585996 567439 357436 523286 500142 487161 413018 209057 421878 1-Myristoyl-sn-glycero-3-phosphocholine 266060 738859 312856 368796 286467 357168 361083 396992 156378 158082 195777 204817 186670 145640 216118 335063 170402 279846 222398 226896 363040 68328 104451 45842 115614 179828 34116 74874 132814 168571 112282 148907 141400 159208 133818 228775 230564 54324 25981 67271 106241 67458 61579 56453 109734 59217 88994 99628 68131 152430 47335 80376 70532 90104 75785 129167 124032 92026 91653 78724 56178 108005 266024 177650 217621 78536 263594 34297 49044 259922 322648 244502 264874 361805 207755 135757 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine 11534 7987 5279 6030 7920 8560 11896 10206 12319 3163 3870 7195 7489 4167 7374 7884 7441 7858 7234 5859 6120 3541 4029 3927 4173 9200 4450 4379 7682 7723 2631 6142 7027 5612 5138 7994 9200 4178 3460 1505 3172 3320 5133 3349 4714 4508 4119 6222 3147 4573 6341 3437 3664 5029 3726 4697 4116 4923 2539 3159 3152 5870 7015 7717 6006 6211 8298 6862 4770 7586 7192 6161 7481 7580 10768 6894 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 417285 299653 379403 366288 430977 214264 351530 277483 407928 479751 241073 262676 312071 280237 330717 337817 400984 395632 286846 426283 272501 518535 600331 357931 360377 466667 270365 329028 366473 175808 113519 432212 385603 418009 437162 503207 256779 471078 202977 205107 406109 372018 543133 565377 544230 376912 669411 589376 653114 313724 184568 654524 417635 455630 417238 201742 216900 388954 388722 359691 339376 502139 490751 419021 410447 297912 340895 427532 686896 217117 304254 365604 220288 495716 343376 331605 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 55 129 19 14 195 6 5285 37532 150 3101 76 1047388 26164 137 3415 368 806 138 83878 7 65 311 816 360 4395 517 80 44 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 6315 7783 3526 1519 7354 3716 7975 6425 4106 4899 5499 4035 3718 3430 6956 4909 1688 5116 5922 1335 1330 2097 144 92 1042 294 2658 158 1058 4564 2318 1919 343 5350 1909 214 1329 157 49 3088 2044 55 160 155 274 272 77 1336 115 3763 1550 133 1134 2583 146 1306 3176 2198 1083 376 110 1851 88 4865 2012 515 1761 1482 1809 418 544 4662 1577 6070 5588 3884 1-Octadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine 41191 38481 25996 52205 29065 23773 14286 37177 12560 104805 64389 37569 23884 36929 50747 55956 96814 87613 49704 88351 43034 16501 24753 20402 15959 56646 23308 40944 68783 32922 5761 34253 40347 62416 62618 24922 46748 30308 14389 24134 17859 20093 18896 26170 23548 21037 32254 45019 17176 38353 30403 31634 48331 51378 21179 35352 34590 18264 25738 30072 21332 62425 62384 65341 66291 29449 78030 45327 91542 35038 61560 40211 25225 80830 26204 30337 1-Octadecanoyl-2-eicosatetraenoyl-sn-glycero-3-phospho-(1'-myo-inositol) 748273 365871 407013 618839 486209 388460 329750 622897 524076 609213 609457 607942 415653 547623 608799 569676 408492 697155 493431 542186 464818 219117 284706 169012 207527 292951 192179 315387 647141 491550 229787 354089 341766 682163 408065 537684 393914 300639 143894 157605 161220 388650 303802 239044 251761 368289 325667 524619 271321 459718 380078 349146 370335 409081 409212 457083 311329 322428 263517 396874 378420 480288 561374 506491 646981 293311 391410 379727 531676 467537 457430 541476 448328 694037 537399 656325 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine 80660 493740 676598 709861 98949 455751 137378 746611 569853 98097 468916 523970 642961 630161 609268 675971 564596 689809 726078 622350 367001 118729 77867 94458 113266 804544 151083 144614 121404 582448 591130 809263 744239 647069 566731 627521 558718 104675 55641 155727 119386 223958 97640 132298 92642 111052 64416 153903 136483 788646 520701 85955 117098 59508 69862 1058625 495497 72180 64781 133087 150655 122731 643961 645072 585518 170230 752734 686136 818473 710470 768845 600663 573851 582403 588883 875297 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine 38099 56949 23890 62467 44911 53749 55183 56459 51718 23059 26736 33893 23817 35213 45420 63164 69509 78332 79998 48553 53405 19632 19813 20828 32547 60310 27238 34933 82246 71661 22106 35071 34063 44247 43849 39039 55007 23757 10617 25445 14201 24366 25326 17553 25998 23734 25363 39119 13471 53017 45131 18880 36406 30965 19169 38354 39703 29390 23295 25366 19757 45022 50879 57035 68786 15758 114627 32815 29350 39350 63415 43879 52691 53475 63022 36684 1-O-Hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphorylcholine 286569 309075 325112 291793 329928 281846 407494 247098 491739 225060 336932 354614 284362 369979 463409 266792 282234 281982 215644 290847 268024 323641 297816 381586 335035 399666 437436 342038 283004 396852 409940 333758 361313 316972 294041 334483 375467 355675 502166 432889 469511 425134 374469 435122 378325 330615 315643 381359 255804 220777 552490 301109 410772 358481 461020 244691 211718 368694 239331 268195 278665 315721 310403 324193 257378 468019 216484 354679 391465 349990 364121 278284 293443 251148 322037 434784 1-O-Hexadecyl-2-O-dihomo-linolenoylsn- glycero-3-phosphorylcholine 118706 124367 163774 95358 43713 164458 203687 162527 244979 121495 152750 118221 123452 42392 61952 137401 30153 118992 33085 42326 129414 133219 26725 39772 43244 169997 206156 163682 92436 211435 231855 146203 166208 111178 17102 160117 203705 19813 84236 65615 196516 133562 135971 164754 41444 144569 100764 119376 15415 115497 181091 108967 188906 28293 190228 155006 113078 132549 101944 110482 26170 128983 139975 157960 82253 198178 101371 57412 72606 128233 197957 124504 135759 45643 178726 55886 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 1231599 1066021 978826 705788 1317347 911243 1269052 939633 1443320 1655666 1193641 922303 1009140 702336 1172780 1094992 1113272 961161 687848 1040453 1044976 1284508 1317954 567257 765064 982164 568560 711218 863066 614166 221193 863239 802755 1006086 1145381 1351485 772592 1433404 304587 356899 919277 802674 1018224 1054760 733652 1166822 1399435 901105 976266 690487 486608 1052367 802454 1071070 761985 539159 722394 683102 665927 959032 762378 968112 1039802 1150859 831059 635934 864660 742992 1036866 663546 730871 895856 673090 1291750 984361 894317 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine 136881 224213 212287 132544 138830 123905 137545 150481 78027 194944 182579 127653 122342 132536 101316 204485 139604 210233 232820 244462 141717 94093 198618 150236 125997 303074 322588 116905 153045 100657 281851 176297 287666 124807 139514 203470 222408 62532 143118 288930 192750 127213 154194 160528 196961 65944 179930 167069 111776 160836 196662 125874 119926 131026 125046 214337 122315 100759 189075 106254 159524 126789 244297 201803 159563 414757 199408 166291 146658 121480 269491 271567 255610 177613 63630 108402 1-Palmitoyllysophosphatidylcholine 8211277 10073533 7327026 11070213 8854710 10342146 9900915 10417028 9119952 6730042 6713786 8439202 5424926 5609594 9468744 10407555 8959449 9315314 10862241 8220062 9099261 5459060 5411300 4383118 6678162 7855732 4468753 6069000 10021998 9725748 6011422 6059131 7246466 8933116 7877340 9557860 9273844 6609464 2849664 3712205 4984176 5990167 6494845 4952912 6285075 7407357 5736640 7742107 4521644 8669827 6404376 6167009 4741685 5670456 6320722 7077733 7981842 6847855 5783710 5548096 5429696 7883041 9504540 7872082 9929736 5824604 10966864 5350873 5686018 10951037 9433427 7370312 7710621 11905028 10701484 8836215 1-Pentadecanoyl-sn-glycero-3-phosphocholine 209127 455194 263529 42932 23286 38910 41126 60653 20318 148734 154431 22031 151070 18598 11178 26303 30096 30899 33036 23499 34698 17632 7465 11000 13661 31111 11543 12263 25350 25661 15458 13898 19503 19387 190955 37613 29623 14182 7170 13392 21488 13462 6738 13738 19565 15351 15923 13370 4647 16449 14039 7197 6158 13848 16864 9947 24957 14616 12667 8486 14526 24630 38412 236289 24538 16431 26368 14094 14019 13294 33655 209946 22800 32117 26990 28224 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 11047 19175 10687 19614 15961 19016 25011 20689 26367 5842 8319 13146 8923 6821 18052 16154 17921 19352 18099 14185 21512 7216 7874 5749 7932 17949 9221 6978 14226 17450 13627 10395 16384 12474 12250 19036 22982 7574 6738 7062 7581 7978 10737 6047 9203 8922 8789 10351 6124 9942 13442 6808 7510 8767 7390 8748 10355 7624 4032 4050 4218 12238 12021 15018 11500 9988 15799 14591 8288 12437 12127 10823 14172 16655 29295 18271 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine 782 1715 771 7789 5320 714 1713 2816 58 9369 9810 824 1497 6720 767 8039 8082 1067 7515 2334 6271 1368 1049 544 7960 2390 886 1115 983 7834 19353 839 10912 1399 320 1415 9753 1346 975 2660 625 1984 1060 1884 424 1149 514 856 201 7680 1267 519 9546 1679 428 11566 8469 389 5073 5551 1576 5710 6349 7098 5150 1043 11092 1289 7827 1011 10351 2072 1121 5397 823 1477 3-O-Hexadecyl-2-O-acetyl-sn-glycero-1-phosphorylcholine 2827782 4269924 2390536 4157082 3825911 3880524 3746045 4428238 3579547 1599304 1644494 3013378 2070431 2254773 3488724 3493986 2600808 3366900 3901672 2436022 2556024 1506041 1410776 1579745 1949738 2407518 1128638 1791166 3071009 3936015 1629580 1878848 2228154 3007310 2420611 3291898 2881518 1752254 1072175 1082923 1362080 1674089 1853450 1525649 2136864 1784216 1369435 2488142 1252719 2878619 1684648 1627589 1548144 1721710 1871964 2142336 1379890 2273620 1929824 1828314 1409360 2723156 3826863 2791014 3724856 1703139 4017149 1889824 2366080 3639000 3387883 2327006 2451021 3807627 4741099 2974223 N-Lauroyl-D-erythro-sphingosylphosphorylcholine 20653 54478 39598 24566 35382 49876 37870 68999 34370 48293 29556 28964 38820 34378 32062 37756 35148 22264 38031 33179 34176 11546 13505 9578 10121 37465 32263 18938 21455 34324 28067 33945 45961 22122 34690 39083 36126 7562 10380 25689 14973 12140 18260 12465 22274 11951 19842 17689 7725 27038 20330 16951 12732 16744 10712 40559 9578 10133 19270 16806 12306 26958 34991 30844 41233 41770 56557 20249 23249 17102 28567 35058 28635 26098 20463 23536 N-Oleoyl-D-erythro-sphingosylphosphorylcholine 490629 368247 388509 411719 348759 386004 468877 503191 590212 435124 318249 463123 313123 353952 560754 293842 349659 339731 466228 513412 279558 247500 227608 196512 158002 149384 141582 407264 371256 466029 183903 206498 219376 701764 427303 437952 269090 263263 107071 123134 252240 382133 267992 205455 222711 310389 229193 258495 214484 365190 149139 219446 223090 382206 246461 331744 314972 223920 296775 357549 232669 483274 238322 336898 357038 97262 358829 133882 350496 345100 281114 335282 296248 376909 534771 626465 N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine 23974 79987 46056 12234 111612 7331 123233 27276 31780 20161 94468 10010 97993 8980 20386 19423 14699 17500 128867 33236 13947 271474 199905 260653 223716 4212 83225 233473 7568 35537 69186 4628 6021 32419 19177 19667 17790 255215 131111 97850 290872 325165 197204 229796 170033 308968 233555 196473 250375 200836 41343 197931 167306 199458 284435 178856 204758 252826 389988 311189 271772 167890 11981 21728 89293 27277 24462 10562 16333 16997 99481 22449 111171 9033 90757 45070 N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine 26218 56897 208818 7822 167123 5543 164572 7268 179442 214989 130713 95044 148043 10128 176058 9854 81364 103634 9010 151669 43212 288148 353650 378243 305020 1018 32679 296591 7396 88008 121075 54102 100318 238148 111434 188172 88685 349547 261460 181806 427745 342195 297606 354464 211185 352055 311298 334121 477142 241732 53161 317877 282704 294705 326364 239069 292299 364042 503597 379576 409351 194092 62814 7789 11507 50619 3966 53720 121528 3134 103342 12380 158723 63205 5546 41158 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name InChI Key Species count ESI mode m/z Retention Times 1_15N2-L-Arginine iSTD [2M+H]+ 76 ESI (+) 177.1122 9.15 1_CUDA iSTD [M+H]+ 76 ESI (+) 341.2809 1.15 1_D3-1-Methylnicotinamide iSTD [M-H]- 76 ESI (+) 141.0937 6.03 1_D3-Creatine iSTD [M+H]+ 76 ESI (+) 135.0952 7.78 1_D3-Creatinine iSTD [M+H]+ 76 ESI (+) 117.0846 4.88 1_D3-DL-Alanine iSTD [M+H]+ 76 ESI (+) 93.0731 7.8 1_D3-DL-Aspartic acid iSTD [M-H]- 76 ESI (+) 137.0626 8.89 1_D3-DL-Glutamic acid iSTD [M+H]+ 76 ESI (+) 151.0785 8.45 1_D3-Histamine, N-methyl- iSTD [M+H]+ 76 ESI (+) 129.1207 7.1 1_D3-L-Carnitine iSTD [M+H]+ 76 ESI (+) 165.131 7.47 1_D5-L-Glutamine iSTD [M+H]+ 76 ESI (+) 152.1069 8.29 1_D9-Betaine iSTD [M+H-H2O]+ 76 ESI (+) 127.142 6.99 1_D9-Butyrobetaine iSTD [M+H]+ 76 ESI (+) 155.174 7.45 1_D9-Caffeine iSTD [M+H]+ 76 ESI (+) 204.1438 1.21 1_D9-Choline iSTD [M+H]+ 76 ESI (+) 113.1627 5.1 1_D9-Crotonobetaine iSTD [M+H]+ 76 ESI (+) 153.1582 7.53 1_D9-TMAO iSTD [M+H]+ 76 ESI (+) 85.1316 5.39 1_Val-Tyr-Val iSTD [M+H]+ 76 ESI (+) 380.2181 6.64 1,3-Dicyclohexylurea ADFXKUOMJKEIND-UHFFFAOYSA-N [M+H]+ _[2M+H]+ 76 ESI (+) 225.1944 _449.368 1.045 1-Methylnicotinamide LDHMAVIPBRSVRG-UHFFFAOYSA-O [M+H-C4H8]+ 76 ESI (+) 137.07 6.02 2-Amino-1-phenylethanol ULSIYEODSMZIPX-UHFFFAOYSA-N [M+H-H2O]+ 76 ESI (+) 120.0804 6.61 2-Hydroxycarbamazepine [M+H]+ 33 ESI (+) 253.0974 1.24 3-Methylhistidine JDHILDINMRGULE-LURJTMIESA-N [M+H]+ 76 ESI (+) 170.0917 9.1 4-Aminomethylcyclohexanecarboxylic acid GYDJEQRTZSCIOI-LJGSYFOKSA-N [M-H]- 76 ESI (+) 158.1166 6.62 5-Aminovaleric acid JJMDCOVWQOJGCB-UHFFFAOYSA-N [M+H-H2O]+ 76 ESI (+) 100.0752 1.5 9-Octadecenamide FATBGEAMYMYZAF-KTKRTIGZSA-N [M+H]+ _[2M+H]+ 76 ESI (+) 563.5516 _282.2792 0.99 Acetylcholine [M+H]+ 76 ESI (+) 146.1168 7.52 Alanine QNAYBMKLOCPYGJ-REOHCLBHSA-N [M+H]+ 76 ESI (+) 90.0542 7.79 beta-Cryptoxanthin DMASLKHVQRHNES-FKKUPVFPSA-N [M]+. 76 ESI (+) 552.4307 0.91 Betaine [M+H]+ 76 ESI (+) 118.0863 6.98 Caffeine RYYVLZVUVIJVGH-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 195.0878 1.21 Carbamazepine FFGPTBGBLSHEPO-UHFFFAOYSA-N [M+H]+ 36 ESI (+) 237.1029 1.14 Cholest-4-en-26-oic acid, 7.alpha.-hydroxy-3-oxo SATGKQGFUDXGAX-SLTBQWEQSA-N [M+H]+ 76 ESI (+) 431.3148 1.21 Cholesterol HVYWMOMLDIMFJA-DPAQBDIFSA-N [M+H-H2O]+ 76 ESI (+) 369.3512 0.95 Choline OEYIOHPDSNJKLS-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 104.1066 5.12 Cholylglycine [M+H]+ _[M+NH4]+ 76 ESI (+) 483.342 _466.3154 5.89 Conjugated linoleic Acid (10E,12Z) GKJZMAHZJGSBKD-NMMTYZSQSA-N [M+H-H2O]+ 76 ESI (+) 263.2342 1.02 Cotinine UIKROCXWUNQSPJ-VIFPVBQESA-N [M+H]+ 76 ESI (+) 177.1023 1.48 Creatine CVSVTCORWBXHQV-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 132.0765 7.78 Creatinine DDRJAANPRJIHGJ-UHFFFAOYSA-N [M+H]+ _[2M+H]+ 76 ESI (+) 114.0661 _227.1248 4.86 Deoxycholic acid KXGVEGMKQFWNSR-UHFFFAOYSA-N [2M+H]+ 74 ESI (+) 785.5883 1.44 Docosahexaenoyl PAF C-16 QQQQNYAHSSIZBU-HIQXTUQZSA-N [M+H]+ 76 ESI (+) 792.5906 3.85 Eicosapentaenoyl PAF C-16 YHSSHPWVFALMBA-IARQOZKNSA-N [M+H]+ 76 ESI (+) 766.5737 3.89 Epsilon-Caprolactam SLXKOJJOQWFEFD-UHFFFAOYSA-N [M+H-H2O]+ 76 ESI (+) 114.0907 1.38 Gabapentin UGJMXCAKCUNAIE-UHFFFAOYSA-N [M+H]+ 40 ESI (+) 172.1328 5.98 gamma-butyrobetaine OIPILFWXSMYKGL-UHFFFAOYSA-N [Cat]+ 76 ESI (+) 146.1168 7.45 Glycoursodeoxycholic acid GHCZAUBVMUEKKP-TVQURETASA-N [M+H-H2O]+ 76 ESI (+) 432.3095 4.71 Hippuric acid QIAFMBKCNZACKA-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 180.0645 3.38 Histidine HNDVDQJCIGZPNO-YFKPBYRVSA-N [M+H]+ 76 ESI (+) 156.0762 9.07 Hypoxanthine [M+H]+ 76 ESI (+) 137.0449 4.9 Isoleucine AGPKZVBTJJNPAG-WHFBIAKZSA-N [M+H]+ 76 ESI (+) 132.101 6.95 Kynurenine YGPSJZOEDVAXAB-QMMMGPOBSA-N [M+H]+ 76 ESI (+) 209.0914 6.62 Leucine ROHFNLRQFUQHCH-YFKPBYRVSA-N [M+H]+ 76 ESI (+) 132.1013 6.76 Metformin [M+NH4]+ 49 ESI (+) 130.1096 5.42 Methionine FFEARJCKVFRZRR-BYPYZUCNSA-N [M+H]+ _[M+N-NH3]+ 76 ESI (+) 150.0575 _133.0308 7.16 Metronidazole VAOCPAMSLUNLGC-UHFFFAOYSA-N [M+H]+ 74 ESI (+) 172.0732 1.21 N.epsilon.-Methyl-L-lysine PQNASZJZHFPQLE-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 161.1275 8.99 N-Methylproline CWLQUGTUXBXTLF-YFKPBYRVSA-N [M+H]+ 76 ESI (+) 130.0856 6.87 N-Palmitoylsphingosine [M+H]+ 76 ESI (+) 538.5198 0.98 Omeprazole [M+H]+ 76 ESI (+) 346.1182 1.42 Ornithine AHLPHDHHMVZTML-BYPYZUCNSA-N [M+H]+ 76 ESI (+) 133.0961 9.27 Oxindole [M+H]+ 76 ESI (+) 134.0595 1.34 Palmitamide HSEMFIZWXHQJAE-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 256.2628 1 Palmitoleoyl ethanolamide WFRLANWAASSSFV-FPLPWBNLSA-N [M+H]+ 76 ESI (+) 298.274 1.02 Phe Phe [M+H]+ 76 ESI (+) 313.1546 5.57 Phenylalanine COLNVLDHVKWLRT-QMMMGPOBSA-N [M+H]+ 76 ESI (+) 166.0862 6.61 Piperine MXXWOMGUGJBKIW-YPCIICBESA-N [M+H]+ 76 ESI (+) 286.1439 1.01 Proline ONIBWKKTOPOVIA-BYPYZUCNSA-N [M+H]+ 76 ESI (+) 116.0696 7.44 Ranitidine VMXUWOKSQNHOCA-UKTHLTGXSA-N [M+H]+ 33 ESI (+) 315.1497 5.02 Sotalol [M+H]+ 76 ESI (+) 273.1409 4.81 Theobromine YAPQBXQYLJRXSA-UHFFFAOYSA-N [2M+H]+ 76 ESI (+) 361.1361 1.69 Theophylline ZFXYFBGIUFBOJW-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 181.0717 1.68 TMAO UYPYRKYUKCHHIB-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 76.0754 5.43 Trigonelline [M+H]+ 76 ESI (+) 138.0544 7.2 Tryptophan QIVBCDIJIAJPQS-UHFFFAOYSA-N [M+H]+ _[M+N-NH3]+ 76 ESI (+) 205.0965 _188.0704 6.56 Tyrosine OUYCCCASQSFEME-QMMMGPOBSA-N [M+H]+ 76 ESI (+) 182.0802 7.39 Urea XSQUKJJJFZCRTK-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 61.0399 2.94 Carnitine PHIQHXFUZVPYII-ZCFIWIBFSA-N [M+H]+ _[M+Na]+ 76 ESI (+) 162.1127 _184.0937 7.48 Acetylcarnitine RDHQFKQIGNGIED-MRVPVSSYSA-O [M+H]+ 76 ESI (+) 204.1234 6.95 Decanoyl-L-carnitine [M+H]+ 76 ESI (+) 316.2478 4.11 Lauroyl L-carnitine FUJLYHJROOYKRA-QGZVFWFLSA-N [M+H]+ 76 ESI (+) 344.2791 3.69 Palmitoylcarnitine XOMRRQXKHMYMOC-OAQYLSRUSA-N [M+H]+ 76 ESI (+) 400.3417 3.14 Oleoyl L-carnitine IPOLTUVFXFHAHI-WHIOSMTNSA-N [M+H]+ 76 ESI (+) 426.3573 3.03 Sphingosine-1-phosphate [M+H]+ 76 ESI (+) 380.2552 5.96 N-(15Z-Tetracosenoyl)-1-.beta.-galactosyl-sphing-4-enine WBOZIXHPUPAOIA-YEWIENRVSA-N [M+H]+ 76 ESI (+) 810.6806 1.46 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine HTZINLFNXLXRBC-CQLBIITFSA-N [M+H]+ 76 ESI (+) 480.3446 5.05 1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine TXHZYNSTTCIWMJ-RXSQUPBGSA-N [M+H]+ 76 ESI (+) 818.605 4.28 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine FHHVIBPVBBRLOR-IYACIECVSA-N [M+H]+ 76 ESI (+) 794.6058 4.3 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine URPXXNCTXCOATD-FXMFQVEGSA-N [M+H]+ 76 ESI (+) 752.5604 3.81 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine WBOMIOWRFSPZMC-AYICAFKVSA-N [M+H]+ 76 ESI (+) 508.3748 5.22 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine KIVAJCJTVPWSRJ-OQHNRNOKSA-N [M+H]+ 76 ESI (+) 732.5534 4.43 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine YAMUFBLWGFFICM-PTGWMXDISA-N [M+H]+ 76 ESI (+) 522.3559 5.17 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine PYVRVRFVLRNJLY-MZMPXXGTSA-N [M+H]+ 76 ESI (+) 480.308 5.44 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine XXKFQTJOJZELMD-JICBSJGISA-N [M+H]+ 76 ESI (+) 778.5374 4.18 1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine SNKAWJBJQDLSFF-YEUCEMRASA-N [M+H]+ 76 ESI (+) 786.6014 4.38 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine LZLVZIFMYXDKCN-QJWFYWCHSA-N [M+H]+ 76 ESI (+) 830.5692 4 1,2-Dieicosenoyl-sn-glycero-3-phosphocholine AEUCYCQYAUFAKH-DITNKEBASA-N [M+H]+ 76 ESI (+) 842.6592 4.34 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine GPWHCUUIQMGELX-VHQDNGOZSA-N [M+H]+ 76 ESI (+) 730.5372 4.43 1,2-Distearoyl-sn-glycero-3-phosphocholine NRJAVPSFFCBXDT-HUESYALOSA-N [M+H]+ 76 ESI (+) 790.6211 4.47 1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine CITHEXJVPOWHKC-UUWRZZSWSA-N [M+H]+ 76 ESI (+) 678.5046 4.49 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine WTJKGGKOPKCXLL-VYOBOKEXSA-N [M+Na]+ 76 ESI (+) 782.5706 4.35 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine FHQVHHIBKUMWTI-OTMQOFQLSA-N [M+H]+ 76 ESI (+) 718.5372 4.58 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine NVWYLRLKCCCUBZ-UOBGCCIWSA-N [M+H]+ 76 ESI (+) 758.5715 4.41 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine PZNPLUBHRSSFHT-RRHRGVEJSA-N [M+H]+ 76 ESI (+) 762.592 4.26 1-Hexadecanoyl-sn-glycero-3-phosphocholine ASWBNKHCZGQVJV-UHFFFAOYSA-N [M+NH4]+ 76 ESI (+) 518.3223 5.24 1-hexadecyl-2-acetyl-glycero-3-phosphocholine [M+H]+ 76 ESI (+) 524.3721 5.04 1-Hexadecyl-sn-glycero-3-phosphocholine VLBPIWYTPAXCFJ-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 482.3582 5.27 1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine SKJMUADLQLZAGH-WJOKGBTCSA-N [M+H]+ 76 ESI (+) 608.4634 5.03 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine TYAQXZHDAGZOEO-KXQOOQHDSA-N [M+H]+ 76 ESI (+) 734.5685 4.45 1-Myristoyl-sn-glycero-3-phosphocholine VXUOFDJKYGDUJI-OAQYLSRUSA-N [M+H]+ 76 ESI (+) 468.3086 5.29 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine [M+H]+ 76 ESI (+) 550.3851 5.01 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine FAUYAENFVCNTAL-PFFNLMTBSA-N [M+H]+ 76 ESI (+) 834.601 4.31 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine PSVRFUPOQYJOOZ-RYIOQAQXSA-N [M+H]+ 28 ESI (+) 810.6046 3.37 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine SVOUGFFDROZBJI-DNALCEECSA-N [M+H]+ 76 ESI (+) 812.5433 5.4 1-Octadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine XYYHNDVKALDFHQ-OXHZBIAZSA-N [M+H]+ 76 ESI (+) 792.5533 4.49 1-Octadecanoyl-2-eicosatetraenoyl-sn-glycero-3-phospho-(1'-myo-inositol) KRTOMQDUKGRFDJ-MWZLTEOLSA-N [M+H]+ _[M+NH4]+ 76 ESI (+) 904.5929 _887.5652 5.48 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine ATHVAWFAEPLPPQ-QPOMNCEOSA-N [M+H]+ 76 ESI (+) 788.6138 4.44 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine BBYWOYAFBUOUFP-UHFFFAOYSA-N [M+H]+ 76 ESI (+) 482.3235 5.42 1-O-Hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphorylcholine [M+H]+ 76 ESI (+) 768.5897 4.33 1-O-Hexadecyl-2-O-dihomo-linolenoylsn- glycero-3-phosphorylcholine [M+H]+ 76 ESI (+) 770.6036 4.35 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine IESVDEZGAHUQJU-ZLBXKVHBSA-N [M+H]+ 76 ESI (+) 806.5708 4.33 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine UIXXHROAQSBBOV-PSXMRANNSA-N [M+H]+ 76 ESI (+) 706.5375 4.46 1-Palmitoyllysophosphatidylcholine [M+H]+ 76 ESI (+) 496.3405 5.22 1-Pentadecanoyl-sn-glycero-3-phosphocholine RJZVWDTYEWCUAR-JOCHJYFZSA-N [M+H]+ _[M+Na]+ 76 ESI (+) 482.3215 _504.3075 5.265 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine IHNKQIMGVNPMTC-RUZDIDTESA-N [M+H-H2O]+ 76 ESI (+) 506.3592 5.02 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine HBZNVZIRJWODIB-NHCUFCNUSA-N [M+H]+ 76 ESI (+) 716.5217 4.44 3-O-Hexadecyl-2-O-acetyl-sn-glycero-1-phosphorylcholine [M+H]+ 76 ESI (+) 524.3716 5.16 N-Lauroyl-D-erythro-sphingosylphosphorylcholine HZCLJRFPXMKWHR-FEBLJDHQSA-N [M+H]+ 76 ESI (+) 647.5109 4.99 N-Oleoyl-D-erythro-sphingosylphosphorylcholine NBEADXWAAWCCDG-QDDWGVBQSA-N [M+H]+ 76 ESI (+) 729.5913 4.93 N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine LKQLRGMMMAHREN-YJFXYUILSA-N [M+H]+ _[M+Na]+ 76 ESI (+) 731.6044 _753.5881 4.915 N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine UYDFMJRVHYJLQZ-KVICREPESA-N [M+H]+ 76 ESI (+) 813.6819 4.89 METABOLITES_END #END