#METABOLOMICS WORKBENCH jravilap_20230207_093059 DATATRACK_ID:3726 STUDY_ID:ST002470 ANALYSIS_ID:AN004029 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 3:10 pm #PROJECT PR:PROJECT_TITLE Linking bacterial metabolites to disease-associated microbes to uncover PR:PROJECT_TITLE mechanisms of host-microbial interactions in intestinal inflammation PR:PROJECT_TYPE Metabolomic profiling of human fecal and plasma samples and bacterial strains PR:PROJECT_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune PR:PROJECT_SUMMARY diseases requires the identification of microbial molecular effectors and their PR:PROJECT_SUMMARY link to host pathophysiology. Here, we present a framework to identify and PR:PROJECT_SUMMARY characterize novel microbial metabolites in patient samples and to directly link PR:PROJECT_SUMMARY their production to disease-associated microbes. We applied this approach to PR:PROJECT_SUMMARY investigate the spectrum of disease severity and treatment response in PR:PROJECT_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles PR:PROJECT_SUMMARY combined with paired plasma profiles. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE 6177147080 PR:CONTRIBUTORS Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, PR:CONTRIBUTORS Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff PR:CONTRIBUTORS Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Linking bacterial metabolites to disease-associated microbes to uncover ST:STUDY_TITLE mechanisms of host-microbial interactions in intestinal inflammation. Human ST:STUDY_TITLE plasma profiling ST:STUDY_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune ST:STUDY_SUMMARY diseases requires the identification of microbial molecular effectors and their ST:STUDY_SUMMARY link to host pathophysiology. Here, we present a framework to identify and ST:STUDY_SUMMARY characterize novel microbial metabolites in patient samples and to directly link ST:STUDY_SUMMARY their production to disease-associated microbes. We applied this approach to ST:STUDY_SUMMARY investigate the spectrum of disease severity and treatment response in ST:STUDY_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles ST:STUDY_SUMMARY combined with paired plasma profiles. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE 617717084 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 10022 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0061_XAV_PROTECT2_CN-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_CP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HN_10022.raw SUBJECT_SAMPLE_FACTORS - 10126 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4572.73312; RAW_FILE_NAME=-; 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gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=237.12606; RAW_FILE_NAME=0001_XAV_PROTECT_CN-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_CP-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_HP-40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_HN_40001.raw SUBJECT_SAMPLE_FACTORS - 40455 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=569.944488; RAW_FILE_NAME=0015_XAV_PROTECT_CN-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_CP-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_HP-40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_HN_40455.raw SUBJECT_SAMPLE_FACTORS - 40535 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3129.120631; RAW_FILE_NAME=0024_XAV_PROTECT_CN-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_CP-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_HP-40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_HN_40535.raw SUBJECT_SAMPLE_FACTORS - 40635 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=1877.621849; RAW_FILE_NAME=0010_XAV_PROTECT_CN-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_CP-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_HP-40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_HN_40635.raw SUBJECT_SAMPLE_FACTORS - 40673 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=76.83240768; RAW_FILE_NAME=0012_XAV_PROTECT_CN-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_CP-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_HP-40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_HN_40673.raw SUBJECT_SAMPLE_FACTORS - 40720 collectionWeek:4 | PUCAI_C3_WKall:mild age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=157.2624932; RAW_FILE_NAME=0019_XAV_PROTECT_CN-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_CP-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_HP-40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_HN_40720.raw SUBJECT_SAMPLE_FACTORS - 50160 collectionWeek:52 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=52.06809824; RAW_FILE_NAME=0002_XAV_PROTECT_CN-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_CP-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_HP-50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_HN_50160.raw SUBJECT_SAMPLE_FACTORS - 50315 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1352.586976; RAW_FILE_NAME=0006_XAV_PROTECT_CN-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_CP-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_HP-50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_HN_50315.raw SUBJECT_SAMPLE_FACTORS - 50425 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=706.6857684; RAW_FILE_NAME=0009_XAV_PROTECT_CN-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_CP-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_HP-50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_HN_50425.raw SUBJECT_SAMPLE_FACTORS - 50520 collectionWeek:52 | PUCAI_C3_WKall:inactive age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=196.6421795; RAW_FILE_NAME=0020_XAV_PROTECT_CN-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_CP-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_HP-50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_HN_50520.raw #COLLECTION CO:COLLECTION_SUMMARY Pediatric UC patients (4-17 years of age) were recruited between July 2012 and CO:COLLECTION_SUMMARY April 2015 from 29 centers in the USA and Canada and monitored over the course CO:COLLECTION_SUMMARY of one year. Patients were treatment-naive at week 0 and received either CO:COLLECTION_SUMMARY 5-aminosalicylic acid (mesalamine) or oral/intravenous corticosteroids followed CO:COLLECTION_SUMMARY by mesalamine. Up to 4 samples were collected from each patient (week 0, 4, 12 CO:COLLECTION_SUMMARY and 52). In addition, metadata and clinical data were collected, including age, CO:COLLECTION_SUMMARY gender, ethnicity, treatment, Pediatric Ulcerative Colitis Activity Index CO:COLLECTION_SUMMARY (PUCAI), disease progression (colectomy and remission status) and fecal CO:COLLECTION_SUMMARY calprotectin (ELISA). Blood samples were collected Monday-Thursday and shipped CO:COLLECTION_SUMMARY on the same day (via FedEx overnight) at room temperature for next day delivery CO:COLLECTION_SUMMARY and processing by the biorepository. If samples were collected on Friday, blood CO:COLLECTION_SUMMARY tubes were stored at the collection site at 4 degrees and then shipped at room CO:COLLECTION_SUMMARY temperature on Monday (via FedEx overnight) for next day delivery and CO:COLLECTION_SUMMARY processing. Once samples were received by the Emory Biorepository, blood samples CO:COLLECTION_SUMMARY were immediately processed using the corresponding blood tube centrifugation CO:COLLECTION_SUMMARY guidelines, aliquoted, and stored at -80 degrees. Two types of blood tubes CO:COLLECTION_SUMMARY (Becton-Dickinson) were used for collection. One tube was coated with K2EDTA CO:COLLECTION_SUMMARY anticoagulant and proprietary protease inhibitor cocktail for stabilization of CO:COLLECTION_SUMMARY human plasma proteins at the point of collection. The second tube was also CO:COLLECTION_SUMMARY coated with K2EDTA anticoagulant. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY LC-MS samples were prepared for four profiling methods from plasma samples as SP:SAMPLEPREP_SUMMARY follows: HILIC-pos: Metabolites were extracted by adding 90 μL of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA) to a 10 μL aliquot of plasma. Samples were vortexed SP:SAMPLEPREP_SUMMARY and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein precipitates. SP:SAMPLEPREP_SUMMARY Supernatants were transferred to glass autosampler vials containing inserts for SP:SAMPLEPREP_SUMMARY LC-MS analysis. C8-pos: Lipids were extracted by adding 190 μL of isopropanol SP:SAMPLEPREP_SUMMARY containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal SP:SAMPLEPREP_SUMMARY standard (Avanti Polar Lipids; Alabaster, AL) to a 10 μL aliquot of plasma. SP:SAMPLEPREP_SUMMARY Samples were vortexed and then centrifuged (10 min, 9,000 x g, ambient SP:SAMPLEPREP_SUMMARY temperature) to pellet protein precipitates. Supernatants were transferred to SP:SAMPLEPREP_SUMMARY glass autosampler vials containing inserts for LC-MS analysis. HILIC-neg: SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 120 μL of 80% methanol containing SP:SAMPLEPREP_SUMMARY inosine-15N4, thymine-d4 and glycocholate-d4 internal standards (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories; Andover, MA) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY containing inserts for LC-MS analysis. C18-neg: Metabolites were extracted by SP:SAMPLEPREP_SUMMARY adding 90 μL of methanol containing PGE2-d4 as an internal standard (Cayman SP:SAMPLEPREP_SUMMARY Chemical Co.; Ann Arbor, MI) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY containing inserts for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm, 3 μm) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient CH:FLOW_GRADIENT to 40% mobile phase B over 10 minutes CH:FLOW_RATE 250 µL/min CH:COLUMN_TEMPERATURE 30C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST002470_AN004029_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples 40001 50160 20014 10240 10562 50315 20316 11021 50425 40635 10896 40673 20497 20112 40455 10793 10956 20672 40720 50520 10191 20117 10877 40535 20481 40511 11080 40626 20539 40521 40555 20522 40014 40593 20185 10458 11073 20276 10575 11057 11122 20136 40229 20378 40017 20644 20654 20630 40716 40691 20653 40701 20648 10603 20292 40244 10762 20184 11041 40554 40595 40066 40180 40437 40280 20461 40571 10915 40539 10884 11089 40487 40040 10705 10836 10590 10279 10263 20631 10811 11040 10126 10405 10177 10022 10180 40177 10037 10504 Factors collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe (E,E)-Trichostachine_a 45 414 41 385 1560 5096 496 162 65 1198 85 61 49 38 34 71 1904 169 167 233 214 144 133 121 671 125 216 232 264 537 153 3073 820 751 184 227 252 448 233 267 790 224 932 618 239 1734 1812 247 182 265 249 233 240 235 234 233 67 70 37 25 35 777 51 45 22 46 85 48 451 28 34 (E,E)-Trichostachine_b 42 19 702 100 412 1746 106 5523 597 263 38 3129 199 48 50 34 50 41 6745 95 158 577 309 78 76 94 2470 256 302 199 465 1564 447 11826 2436 3285 241 183 203 1296 173 245 2141 241 2959 1742 412 6063 6367 134 114 135 213 84 98 146 236 162 20 20 29 14 88 2605 9 19 5 6 92 15 1183 5 4 13-cis-Retinoic acid 716 466 593 520 281 1396 173 494 553 948 326 169 455 406 3088 407 231 539 207 346 410 385 620 342 158 288 440 8798 229 887 224 324 411 884 2315 2075 1081 292 470 889 12303 288 1115 308 681 104 178 622 391 313 700 412 1326 628 79 43 118 38 529 1-Methyl nicotinamide 16223 58645 36153 36982 53495 21556 15966 79389 22558 34798 23888 39865 19614 38846 5038 11454 19799 22675 20521 36141 54732 35434 22998 10754 29629 17934 45563 10117 24890 19417 9036 17183 41348 14852 23312 25256 54601 24011 14468 26850 29213 13294 23705 11743 16093 23856 22655 18069 40946 15030 25507 48953 9140 47359 18251 33912 45736 18395 21386 16798 23696 10867 32416 5386 19133 17168 9623 44409 8880 321725 31986 24839 10075 18896 79346 18662 51555 25858 31762 32064 20473 5237 35519 25459 33068 58372 44835 15424 69747 1-Methylguanine 579527 711606 282676 989680 1997214 696785 810507 951403 610011 704842 753739 487242 116517 487161 174169 939856 452278 333313 754866 610939 1028603 629024 347253 469252 893124 600167 1996315 1038186 772524 262273 224967 722375 747352 715453 1215530 652731 766271 541466 306570 820217 1256159 161901 414241 1120962 540469 241897 314656 689886 763692 707321 144516 1031505 408070 820823 333243 474342 174388 466186 679580 45908 866975 811798 268498 832146 998277 451088 662604 728305 418083 1063397 1219092 423553 798307 1053065 953971 754620 486571 1133759 574110 982050 861987 968217 633573 874290 1136988 664794 519175 751121 935862 1-Methylguanosine 6379 8310 3079 10940 23438 7824 9319 11714 7038 7989 8424 5201 1037 5262 2247 10723 4916 3531 8757 7200 12464 7985 3679 5769 10762 5201 17508 9421 6960 2029 2123 6067 6936 6505 10865 7024 9295 6051 3579 9404 13962 2063 4713 11816 6162 3206 3787 7988 9563 7250 1856 11131 4541 8625 3787 5723 2415 5433 8114 1136 10667 9514 3089 9542 11955 5534 8066 8528 5559 12811 13796 4806 8842 12047 11122 8336 5673 12379 6238 11613 9869 11145 7840 10020 13145 7792 5988 8846 10269 1-Methylhistamine 329511 639117 282305 403313 420264 669372 297318 864884 147269 604055 540062 413098 352544 350808 393197 594444 584158 444564 477849 407520 331883 244844 589729 523336 294154 928357 1832261 609508 519893 545487 526716 504264 519264 421681 559319 489460 919315 736063 487432 673955 408130 233280 755864 346179 833969 522644 643203 621139 832337 809994 588016 469874 428438 530196 235520 379702 364474 388432 1731313 392633 309846 355857 261242 589342 564657 338046 252959 528558 518636 1135321 1132214 558759 338000 480214 490213 217423 539602 351408 509531 391006 843481 1148213 1056122 306047 736288 961504 636103 185167 864281 2-Aminobenzoic acid 108 246 167 378 662 889 29555 530 7455 271 270 229 235 206 191 274 586 391 188 432 353 297 258 192 182 7915 1307 1161 2723 124755 1960 5845 435 1016 1452 9113 980 798 10275 798 1851 2033 131799 16302 580 798 6571 6499 4574 347726 5845 711972 980 380657 2178 3957 2360 3412 25016 3-(N-Acetyl-L-cystein-S-yl) acetaminophen 93 34 457 22354 354 135590 416846 42 4225 36902 11081 376 3311 7486 2056 47 24360 153 17412 7705 30143 2933 6548 3095 31039 335 4201 1645 1334 5030 1372 53 1323 27 70439 417 26695 10315 740604 979181 338 222 6393 20 157 3-Dehydroxycarnitine 209657 281770 294391 350248 260733 559496 231642 300475 234014 283988 280019 344577 308677 247914 211337 209667 293736 354528 271144 410517 223133 334654 344462 342248 365344 308414 569170 192872 348366 209709 323995 208754 254363 386346 274526 141018 220465 245394 141245 192396 241372 211303 218755 115537 129503 778295 240551 290955 154484 167494 376652 179371 183413 241798 228486 193097 199054 194798 245930 205522 218328 269552 195367 154800 274585 205154 235766 377244 215580 674212 259382 246839 244982 133970 220230 256065 142010 196813 217948 190353 290643 298326 213741 218181 342937 239609 203018 196055 460337 3-Methylhistidine 31995 79772 55830 41876 37698 45948 70147 67137 52599 69534 134299 76844 68155 165137 51548 50213 67294 92397 84947 117767 62881 55178 134609 273226 147572 77228 40521 34597 38992 31603 75312 21948 46095 27653 320700 47851 135185 305845 141587 57172 73706 59320 166725 29098 28533 48239 114771 89057 306718 124229 134617 125909 27182 55380 135794 115873 72409 27797 38126 84292 80211 39590 202826 265988 82643 111665 436531 41478 32287 66322 114398 290148 54989 26050 54803 54990 47667 42912 84779 142837 56898 39811 35714 88450 33353 71911 109907 58392 41073 3-Methylxanthine 488 3086 4107 7 1477 1471 600 770 814 1808 1812 4994 119 9645 44 2259 3807 11975 1966 3305 419 5335 4005 277 890 3171 2121 2980 5770 3375 558 6787 177 5651 1244 2457 990 626 7092 395 3825 4915 2607 1385 1344 1249 1944 99 1985 4729 1458 3716 2376 8373 4061 2957 2503 399 10745 11535 1394 2830 1303 6637 1240 531 77 431 1231 999 1031 36 835 7423 1903 4-Acetamidobutanoic acid 758 614 563 365 485 207 436 512 701 583 557 554 534 620 527 319 312 398 535 522 580 739 490 438 526 753 701 1067 1008 1004 745 709 884 670 1285 629 825 733 586 369 863 670 826 734 1127 203 769 1376 895 686 1118 1169 752 685 743 939 443 258 732 613 624 676 799 626 1069 662 1115 1123 663 789 1111 419 665 627 393 654 736 506 486 451 521 416 568 721 1036 696 642 447 371 4-Pyridoxic acid 5933 12514 6581 5223 6531 14968 13207 13163 2746 4673 5715 6654 7974 52375 38757 4627 9969 8556 7374 6593 8171 10768 7402 7618 11735 6201 6860 13503 4445 4971 21140 6282 10219 5854 8774 2605 4610 5210 3069 4117 8896 5341 10113 4035 12021 8093 3935 15790 9080 4839 16795 18710 15441 8882 4016 17759 4643 4075 8599 14243 4006 8190 152546 6612 11160 11167 19832 5479 3583 6777 8231 11777 7471 4559 5126 3609 17695 3678 9975 2752 4982 2911 6299 3587 4923 5910 21526 3202 4639 5-Acetylamino-6-amino-3-methyluracil 31 85 544 144 146 260 21 58 616 449 1106 2829 346 15 177 154 8 33 663 16 93 219 195 413 731 675 11 94 28 25 1520 557 1003 100 19 550 138 117 101 249 36 85 297 988 136 127 417 1014 1122 349 221 175 271 17 852 444 63 263 905 22 5-Amino-levulinic acid 19373179 17593309 20303642 7546682 6242287 12660718 10542296 7492523 3903024 8768580 24545221 8793328 8341269 14341282 14780977 7875994 19854390 21066274 17179086 21870036 9592868 10516744 11989525 16132449 17634330 21770827 14737105 6588943 26893470 6096761 12998297 17593819 8322226 14840068 22517761 7762741 26630343 22054676 17272333 8797279 10217228 12999919 28919190 8880329 8753217 6997210 19063524 7107092 23886590 27571114 31494535 16441482 6016618 12837499 23139783 8782801 11185041 9272258 36887414 17392899 18305399 8897851 13187980 7058208 23836461 14228046 9983083 30997707 8917682 14040023 10921210 15239397 17683576 11745504 7939344 7711980 7855183 6501134 20793122 50408474 7866501 7562882 11607644 10994465 11869455 33083735 26694101 6093150 12004242 7-Methylguanine 12578 14311 13257 13574 18857 12719 10657 20026 15178 13254 13895 12546 14184 11929 12686 15924 13707 11073 12015 14764 26167 16771 18303 12873 14354 14455 28682 9762 20299 13783 13291 10167 15070 11229 13852 19398 29034 19869 17370 15871 22719 14915 14764 13769 13892 11096 15291 20300 17830 9829 19995 12016 9881 17578 15235 17490 14020 16710 21270 16399 17291 15104 13256 13233 16286 12609 14691 22000 20348 26738 21295 12294 13927 16809 15911 14845 25287 19908 20435 20227 23143 8917 20310 18131 19282 27838 17737 19314 26553 Acetaminophen 1242 2474 1203 1450 5476 4906 1374 1391 445805 1315 772992 1639 1622 1896 2651 1836 1362 3085 42609 1608 1526 10156 1197 2548 1530 4894 3503 263 5231 1094 29321 476 703 280 384 3411 455 41339 986 11360 520 2697 13003 4429 61285 8221 386 413 9265 467 1862 3747 985 821 831 472 848 902 633 3408 2248 570 1372 412 641 692 1254 9262 770 1230 546 1607 1084 539610 1394 238367 721 783733 1178 1392 836 956 1918 752 724 914 2845 261 850 Acisoga 109992 225137 141442 197918 185121 322906 139328 337978 78797 209504 163242 124314 81426 159739 111777 211149 249221 258410 231354 231362 348038 148659 386160 255489 217107 227664 444529 143763 297268 98505 321484 100932 168421 150851 145764 186489 224087 224297 221480 307292 400659 145015 104967 134079 116940 79719 348637 88903 309443 59285 220955 188293 121608 293536 223520 125407 113091 365290 197593 252244 202789 96984 158397 112025 274125 83866 80419 379398 345117 612455 217433 76307 174875 343938 168593 291804 113092 134888 81882 223145 250463 138305 152908 224411 174258 304338 161877 228407 265296 Adenosine 2131 272 475 3593 1012 3554 1798 287 650 124 35 53 37205 136 201 1260 998 222 441 403 889 268 715 508 452 962 671 770 663 571 526 386 1182 681 314 865 1612 398 2088 298 1023 404 2949 506 309 1006 480 384 793 156 564 527 971 342 726 284 1136 2001 189 1205 758 479 229 1372 321 405 1068 1018 222 126 423 77 220 247 1161 493 176 985 336 320 236 250 Agmatine 223 190 169 186 243 1511 184 252 250 330 203 139 143 150 204 327 163 166 255 200 166 134 149 114 334 118 211 196 63 162 114 464 157 93 205 126 124 146 109 155 171 144 136 148 129 4044 205 147 143 113 224 175 267 138 94 165 139 156 183 127 197 117 181 248 169 249 204 207 130 204 231 287 281 206 149 193 182 190 171 223 412 550 149 237 129 224 186 300 132 Ala-Ala 156 125 250 3437 6926 7334 176 703 530 891 333 324 584 310 846 492 776 532 287 349 595 178 306 91 95 808 2363 121 428 757 743 828 358 250 571 617 569 393 414 4880 536 348 428 128 287 1873 854 524 463 272 946 115 144 1039 880 549 683 542 560 245 130 332 443 223 466 370 343 707 603 1974 410 670 327 301 1657 8144 531 631 500 514 947 385 797 248 174 422 183 359 1761 Alanine 73102 40946 69386 22322 20509 38545 60973 61191 46217 37105 44484 51780 48297 40730 103422 36660 56134 43943 60935 60071 37607 82871 41255 41223 62300 66787 47796 35916 52812 49489 49187 36407 32407 66075 73260 28811 45035 55200 40580 19444 55093 54972 69063 88061 89560 32539 54799 65223 66085 53543 69071 49284 44210 34726 41014 66370 44204 53923 106857 46876 46484 54939 92518 51582 68313 47753 81532 67165 63419 53168 43168 63259 48770 28220 34003 18903 27584 35055 49414 35920 43858 69159 88644 25167 58078 39402 49525 43758 62510 alpha-N-Phenylacetylglutamine 948318 580846 458208 41879 32864 1371354 1101424 190258 563789 212751 915339 1392252 379614 434665 341796 54019 718505 937343 752288 530666 284718 797429 845126 2218484 1388523 101004 689967 1186347 736786 316051 939352 323116 1867463 938722 792661 102474 574588 810349 630208 649163 104373 205750 193135 1425895 1044308 175432 347753 1738283 612365 395286 761505 3216616 1366302 145552 1645732 1291109 166039 51430 70805 1214843 1124470 1131556 2061741 238707 1759446 552946 736202 25415 1336625 124060 621949 891499 968565 62031 76274 970518 1348352 69975 299300 93496 890509 797757 55314 151729 1151598 88045 1536726 87488 58158 alpha-Tocopherol 44974 76567 57350 38941 68606 261585 65064 55245 61962 55253 69517 38517 36987 51213 211055 61238 49628 55508 72515 79885 72501 61340 37571 51527 48955 234461 482350 95292 193955 182369 82941 185153 271189 184215 193476 65474 140295 215739 156301 51044 115329 112287 131111 78884 138276 640095 155288 121893 119806 135427 157657 297224 127912 234855 162405 113882 91197 1426746 50198 52739 78101 95446 87125 123452 81085 97348 100522 166613 146624 164929 67417 149421 170220 176202 140713 112969 212494 158527 130157 222852 164585 205055 182556 144280 216833 193482 108586 109620 81858 Aminoisobutyric acid 443218 740616 410834 756407 418193 551078 105450 820009 324764 578994 599469 530752 269581 540047 389102 595037 446520 290021 93317 544657 712842 281033 1253749 488962 461319 587627 446962 312124 402001 398357 324291 311306 534584 384516 705888 460246 667203 444620 291097 451150 347339 393058 465999 365795 500418 127784 250263 561591 608431 321776 663056 450911 290446 696624 360030 486603 482621 231098 363127 114949 346025 304017 683623 270167 488394 238814 496713 674560 302341 927676 737540 268018 316286 502002 1084174 212144 620752 109012 177958 401720 514290 517142 467915 479351 455568 714076 252075 354985 571740 Anserine 178 170 236 151 181 272 437 81 587 108 46 100 129 248 61 86 117 114 1215 40 57 71 294 1305 8 2 15 8 3 1 18 4 10 53963 558 135 2514 26 27 1 80 687 1 3 6399 3748 1141 7 403 1 263 123 1 151 2226 1044 9369 8 1529 1 1 37 320 Arginine 247641 78842 148361 79124 78125 51194 239031 65071 64893 337574 153643 277971 119559 151767 358316 43335 87856 195871 173293 407078 395928 53179 192270 438871 1629164 60616 62193 727280 379220 118296 76117 66632 235590 510494 331609 120253 215366 253804 124588 550486 155318 165640 107723 284543 185398 25108 38353 200253 39292 821628 86444 724334 232685 97197 292929 250584 99231 90975 171943 128658 841165 304761 141883 316309 351607 126895 287191 49332 110925 55444 376522 91854 131547 137573 186176 154377 106691 296991 65389 283412 55566 313429 418834 673389 949662 65234 88709 127004 122671 Asparagine 41596 30615 40309 30457 28250 32997 35208 33316 28389 33545 30833 43557 42836 39296 72388 36042 40236 39729 44384 60723 36639 54378 43479 41129 38935 43115 27628 18301 45005 41912 33686 44141 27532 50117 47256 26617 37363 45741 32401 28554 33243 50552 55217 42381 47798 27584 33456 51114 35372 37208 49760 25183 27774 23435 24616 35415 41630 32473 59676 33586 36338 45721 61721 44184 61875 37770 40386 40998 64316 54366 42827 44681 56018 25205 43159 26553 25507 32055 41257 29421 28903 39267 30961 30667 63470 41459 42747 28337 49168 Aspartic acid 598 1921 998 3234 2681 8329 34 3628 1078 2968 150 336 453 558 4111 2279 1488 726 191 569 1203 333 893 312 1637 1089 4262 1361 1218 1276 1056 1508 174 723 1563 2252 1409 1783 1209 512 702 634 993 1160 1576 3329 1129 526 1327 1226 1228 714 585 1826 1125 409 803 1206 1879 426 305 673 858 1295 576 559 899 933 1629 3005 3173 1417 1035 831 642 655 1154 818 1347 913 2107 2968 2023 425 393 814 560 548 2275 beta-Alanine 1882711 1410226 2024090 1373221 886582 1613604 1736197 2884607 1714423 2031241 1395128 1594930 1529854 1356062 3061215 1568045 1864829 1576426 1998178 2414097 1810515 2258170 1400952 1440979 1869744 2390363 3984686 1301307 1366861 2179594 1829868 1838883 1418697 2256872 8615057 1470454 1751561 1950810 1454801 940837 2326530 1641983 2747799 3691810 3818434 1272057 4618995 2626227 3729354 2406201 3162133 1956406 1709968 1496009 2021256 2524178 1833170 2652895 5014043 937401 1247321 1847900 3745798 2474998 2285133 1160085 3327069 3102618 2872811 3295958 1771740 3917718 1338666 1218653 1340688 833336 1288293 1114866 1674917 1361669 1712654 2385014 334754 909525 1743544 1537252 1825232 1357448 3196391 Betaine 3982387 3812940 5401230 4887886 5962875 4643980 4326183 6416996 3387688 5748734 5271605 6310872 5143729 4682756 4348154 4276674 5506229 5289958 4211313 6888711 3409614 7268953 4748918 4458437 5976134 3884197 6287325 3877008 6501827 2816599 4753359 3993786 4294847 6595872 4493575 3746107 4000405 6410221 4371831 3659663 4858518 4643471 3537979 4568484 4674474 5709101 3716847 3388359 3971948 4067609 5867274 5492886 3787805 5143882 5071723 4473447 3754443 3836366 3988969 4532048 5120946 4480021 3974755 4331878 3506862 4137757 5543865 5164541 4594502 5192991 3135780 4690098 5148842 3872437 5457890 4073459 3984771 4666767 4093123 4362793 3589713 4191204 3724718 3937575 5469518 5069278 5458651 3637327 5243643 Biliverdin 174082 365196 168040 207426 265619 477155 238610 293684 456296 205551 1376152 589299 592485 408157 310653 470468 427317 344103 237919 479956 401412 541691 460932 231466 230799 539877 469472 202532 502856 364965 442439 232763 127361 144558 301773 130468 271830 360302 286492 320359 562351 182786 469808 120179 121191 8880 110376 113688 189966 145710 155152 427039 114094 351213 223994 195466 446268 91151 70847 220408 126064 204796 116912 87224 158993 321207 155476 360099 342110 721155 307267 331905 419946 259442 262102 289641 334889 275382 220704 550164 372496 128196 220340 1024436 304681 607816 380938 150138 176476 C16 Sphingosine 1894 1508 1410 814 444 1362 1121 690 573 1234 1031 1153 1067 803 792 845 928 734 320970 777 1090 838 473 321 659 3134 6469 4503 2032 3527 899 2321 1876 1686 3000 1713 3267 5103 2442 3215 1232 1107 1595 3783 4210 16314 3074 1619 2939 8466 1928 1944 1925 3700 1734 2116 806 1859 1602 256 805 2126 924 6342 1102 701 1218 1252 827 728 823 1892 817 1231 1209 1140 1093 3520 3670 2067 3334 7074 1703 1503 624 1619 1931 1261 2787 C17 Sphinganine 9379348 9637940 9619053 9912273 7508809 10434484 9940087 9814127 9570738 9581515 9205380 9173653 9249874 9519597 9717981 9103101 9428927 9190503 9004257 9368867 8816909 9040697 8810805 8866662 8661737 10108831 8689538 9233545 9074427 9823774 9641836 9167489 9227746 9049243 8088739 10361536 9993212 9045795 10159473 10317447 7106243 9420335 9426803 8747768 9343708 10370122 9696509 8225011 9829187 9413917 6444659 8542678 9643430 9545173 9380134 9600263 10249674 10627283 9796237 9566872 8919484 9681767 9063649 9221905 9378810 9407916 9655771 6788887 9495992 10051444 8476931 9987747 9654052 8893013 9206270 10032466 9590010 9650542 9965186 9199828 9873931 9216836 7945477 10228871 9199724 6867238 9490436 9675250 9005089 C20 Sphinganine 56826 29621 63833 44131 16837 41001 12048 11279 12395 11426 49199 43314 9417 10441 33946 11147 34449 35446 38076 11239 11565 11868 11282 13338 10894 1203 881 3263 946 938 972 900 995 1048 957 9856 9175 8629 8613 8546 9604 9036 10864 10501 11032 9334 10174 8710 9286 9146 10279 9139 8791 10694 12878 48437 36993 34619 38298 39203 38082 35302 41665 36027 38094 34402 48281 36350 32606 34102 44345 32286 36232 41052 37955 2195 1993 2020 2125 2240 1987 2014 2360 2458 1773 2232 2082 2126 1920 C20 Sphingosine 6336 7659 9089 3647 4611 5676 5461 5540 4977 4723 5265 6206 4595 4139 6021 4882 4617 5682 33882 5653 5503 5039 6069 4100 4844 44031 34262 29563 30670 31183 24248 22296 30474 38063 27787 89843 94084 75483 95512 51640 63749 77910 66377 75519 89833 72916 68391 57623 44856 47835 50760 39900 62967 58608 60057 6526 4892 4037 4347 4886 3415 4268 4299 8030 4088 3862 5088 3953 3274 3620 4649 4000 4020 4227 4257 3292 4222 2831 3660 3677 2488 2872 3124 3965 2539 3828 2787 3710 3172 C22 Sphingosine 4732 4283 5611 4134 2459 3834 1934 2214 2374 2251 4143 3236 1674 2361 2760 2082 2876 2608 6449 2009 2685 2444 2010 2171 2302 19378 12838 16695 15361 13291 17599 15234 15979 16624 17681 12492 14043 12801 11880 13411 13684 12821 14967 14468 11915 13429 13010 11783 15649 14889 15138 11682 13072 16713 17501 20699 12600 15220 13711 14932 15254 14720 16306 15985 14711 14118 19822 11952 11331 11657 16084 13381 15387 17420 12079 13678 12765 13927 13249 12314 13056 13504 14508 11585 11772 15129 13527 13669 11855 Caffeine 18914 2012 2406 193 64 9331 10709 7592 13250 6705 795 153702 16221 400 112681 251 27145 81234 214909 139954 218 3417 341 3625 14341 3287 3312 5678 80650 10135 14047 18709 20372 4869 33292 2988 2939 23561 37069 2986 2841 10304 8696 11996 133784 2946 42795 36034 8507 10603 4817 14247 22709 2277 5175 17403 2539 2451 18587 5340 21261 55359 2508 9812 2640 13291 410468 16865 36736 5762 2851 32731 5102 2708 2303 2374 2435 2477 2566 122167 5799 6372 2373 8707 237832 2331 4356 2312 2242 CAR 10:1 6510 44708 23617 18323 17489 10141 5475 42309 26754 95102 24430 8515 14140 40179 14248 25229 40676 90461 16308 51220 30399 46557 28939 44437 13473 30419 61510 6759 27480 20226 41506 10688 40423 15088 11975 18416 43398 29001 34767 18022 43642 37294 7652 2877 17494 3091 26290 44672 17533 14661 43538 30536 15763 36133 41477 16111 52942 13065 8824 50660 15727 11051 14563 8140 14833 35228 17952 40585 39832 93793 39418 16246 18781 24683 31313 33965 28987 22918 13842 33089 39614 11907 33888 57658 56659 62173 30940 56257 65417 CAR 12:0 4246 28171 12211 12734 5195 4492 2039 16902 19900 53640 19502 4089 10812 19371 8199 21133 15177 30728 10104 18845 23168 14720 15998 16975 4215 22903 35834 4639 19403 23288 16671 3462 20002 5135 6029 8119 24342 11661 19551 10509 18329 28025 4595 4253 10701 1856 12513 19839 7834 7552 14561 15957 8058 26544 27412 14484 20087 4391 4473 22166 7890 6131 12231 4309 3597 12265 7410 11732 15919 41667 19327 7743 8163 20882 18492 9922 29596 4768 8860 19670 15928 5333 2548 24568 32210 37863 23237 18262 18095 CAR 12:1 5295 41479 17751 18482 13846 7497 4888 32490 32080 94443 27840 4632 10319 32483 17365 45739 27270 60972 12942 32613 51050 18066 25132 22413 4512 33632 61424 4755 22292 25156 33668 4867 32883 8375 14467 17702 38870 14402 30436 24090 41713 24551 5391 2965 7514 1617 21502 25813 13136 11292 24672 22441 8867 64733 49620 18186 50893 7009 5733 35229 11459 7591 8122 6365 4731 24157 8013 29533 20183 59188 36388 6462 9265 41779 31521 29107 52405 11544 8393 29443 31015 9538 5767 41497 53224 71760 21607 38580 45074 CAR 14:0 20875 19816 30463 22764 8747 8975 7350 25536 20144 24388 22666 21823 29853 9696 25073 19157 26507 28341 34525 13306 15460 13762 21051 13991 4326 37847 39272 5840 31403 45911 21634 15232 12145 4241 13696 18248 23347 8645 11975 6147 24282 18415 25771 12034 54531 8101 15256 19585 21323 5879 25689 7013 8727 46062 19357 15439 27448 15466 18145 12726 4177 26990 53093 6790 18703 19542 15070 30918 24687 24456 17049 45471 14362 14641 15476 6718 31035 8548 47837 24149 39723 5512 4826 8625 9697 46544 32512 17893 24872 CAR 14:1 4626 40101 17193 36659 20399 10034 4134 35461 33586 77406 29756 8466 10579 22010 8625 60221 37763 49548 13192 24143 66531 17206 54235 24200 7760 48719 85363 3271 24448 20149 40178 5471 31016 12386 14215 25624 68614 15907 37543 28465 57754 23085 5816 7383 13224 3945 20653 15933 18915 9263 27737 14404 8358 96313 37033 10587 75601 6111 7949 32040 13160 6821 7875 12349 7927 21458 6065 37163 26794 79467 51842 10971 11831 96676 59139 32203 92645 13276 13357 48513 51508 7815 4361 44830 46281 108594 21489 51056 49598 CAR 14:2 4096 35180 12075 23863 15022 6055 2493 29180 26213 78004 15107 4281 7460 16266 7801 44885 32608 39327 8665 23220 56512 25218 32820 26885 5083 29602 63346 2296 15117 12183 26008 5862 23612 7761 7073 13041 40552 12540 22602 12196 48575 15948 4202 4440 11606 3241 15175 18093 14004 5725 31568 15249 6773 55134 23122 7456 79369 3753 4972 21881 8522 5864 7866 7816 9487 13424 6968 41332 24457 69439 34148 10633 11264 38477 40167 15152 54631 14173 11547 30769 33530 5084 6907 35927 35058 99495 15847 52166 36175 CAR 16:0 88342 119695 176282 128623 54126 105973 51366 295109 96412 159948 150806 110753 180599 59727 223168 239589 264178 211024 199530 62471 81035 76278 155999 98360 25637 304619 390088 29372 146039 148166 202982 130782 63642 38285 62791 169066 175559 75500 84128 51307 144905 118558 141468 78606 348814 184565 163793 102064 335462 41434 231623 44061 81724 374784 155768 96880 254115 175125 243430 115483 39306 104474 260850 60883 117540 130704 78037 314072 185000 310295 117198 414041 124706 60326 102043 43128 123627 69834 319590 197234 447821 57257 67070 52915 71978 299064 212365 146618 486677 CAR 18:0 23692 31742 34753 43248 15381 68857 8130 52873 19907 40340 35919 28325 44119 17474 53762 56187 65331 40776 50417 17781 23988 19682 44178 31591 8071 52208 69591 8553 40659 42263 25192 33933 19162 11034 27035 38200 34958 21349 23551 9292 23958 24941 39911 13211 72921 173897 34894 26576 51838 16227 49079 12334 22669 33853 21394 29119 47420 39393 41766 22018 12544 20992 35784 16178 19595 33984 17901 47323 29003 34406 21450 89492 31080 15932 21370 10914 29860 9373 55594 37095 85537 40093 18067 16419 33212 63790 50314 25754 49694 CAR 18:1 97177 194711 187432 345989 93822 119667 65181 556069 171010 227058 299369 162845 215351 104375 193449 525236 641450 358176 236745 68727 132958 168258 407641 158924 27654 483923 554687 25588 227243 212209 504618 151045 108215 81289 175731 329389 340563 108227 171879 84756 228684 152811 215212 94632 353419 191387 202621 135521 363174 42435 284966 56571 105202 596297 195531 166384 410133 209566 311309 232269 55028 141206 208413 133704 217550 188328 85675 397501 321417 591583 184847 385337 199264 135898 206480 111550 236756 102421 300078 278117 668192 47487 106985 81309 107188 424919 222733 218597 907668 CAR 18:2 90045 176512 206289 232520 70513 48806 47626 536237 181808 196284 183834 139969 194313 80252 239135 418223 656196 344564 172671 60003 80758 305284 289135 202820 23573 327723 549189 15549 204096 150164 465307 200111 90750 76657 92062 234955 305900 99978 138904 39421 201119 138866 227288 60963 452549 116711 174950 186879 363694 27851 429182 65701 106947 492230 178336 137369 568275 141116 278604 192145 41206 193166 252556 84639 322697 197604 132755 496389 501961 848480 150460 511510 180211 72607 145366 58797 198043 115847 379519 245380 603196 17991 319270 63713 69714 480948 226062 234473 777639 CAR 2:0 1901161 5399765 2122580 7074322 2961760 4191966 2439235 4379689 3178902 6743739 2729531 2139407 1830095 2813076 2068843 5306118 5880907 4497013 3273619 4371652 7273555 2541334 5923033 2969469 2322997 4723944 9555159 3534834 3839832 4298786 6113259 2792065 6156931 3438777 3507927 3398956 7944762 2454658 2797362 3453443 3046576 2767883 2794092 1372168 3303081 3494266 3156413 3676395 2391088 3029170 3666559 2408461 1692406 8075583 3577591 3457203 4562350 2252082 2219602 2374039 2268538 1693424 2642059 1318615 2756340 3030808 2741185 3175887 2096936 8839759 6777737 2107962 1782306 4572528 5921437 5428281 6808506 1207121 3213846 4033612 4986112 3183164 1690921 3069958 7642630 9747042 4255799 3482550 4102855 CAR 20:4 5107 14210 10665 27718 1286 5975 3434 65164 17990 13204 18212 11306 14445 3250 37010 33850 51754 20825 30422 3589 3116 19502 18345 12263 533 30202 51732 1983 18087 10489 28100 17018 3339 5061 12336 14269 33701 5712 7309 2561 13367 8828 24565 2424 50991 4614 6121 19499 9866 2765 28849 5012 4556 61054 11561 22784 40093 9728 17549 15066 2336 11467 15445 3943 17515 17572 5415 28244 22599 51274 9962 59374 10184 1970 9719 2770 6496 5074 59006 21057 49163 1060 8734 2069 4930 31311 24261 14094 65395 CAR 3:0 189652 247340 180093 68395 50010 290681 186174 119550 145464 177742 170968 299100 236621 231608 152614 92360 128217 337143 311736 608486 102598 137880 130945 242849 428350 163689 151394 386852 224502 231211 225369 129359 114540 185742 360508 66130 179555 257172 132999 105777 79889 167423 280881 123964 334196 218886 170166 292841 116600 344529 183873 255540 148656 198637 207681 341592 157374 123414 126519 177152 184304 153006 299324 162503 354780 190034 295602 77379 191171 198296 142040 254630 195475 71958 122252 142159 109174 53570 172521 103374 97720 325935 124594 80031 300194 161618 324622 72052 149083 CAR 4:0 144881 286189 167826 236933 31472 70615 123948 160046 140516 329577 101678 196331 164136 101968 99141 79624 107346 185109 226549 375992 204210 59403 169593 210433 278724 114089 148889 181822 87153 155623 109604 67774 77078 84650 172495 111282 124897 124543 78031 70733 76570 90364 245917 125114 150594 54142 121125 224037 96676 117101 138891 188175 115501 115880 112356 331101 97161 115761 152448 88928 104126 129386 365759 113661 290299 105785 190521 87658 110844 223026 214621 122266 124430 52537 65666 78397 85184 40107 71915 73181 83198 180138 117611 61155 199284 137794 188797 57439 128071 CAR 4:0;OH 1583 14948 5651 62633 22449 16045 2329 24253 6600 17710 6205 2188 1554 7699 2668 56300 49641 7339 1905 7232 51564 5202 63148 4798 3228 4281 38457 4402 4532 8869 15906 1857 13062 794 6764 36394 80731 5273 5437 18292 15568 7259 2766 3294 6721 17357 5925 5306 6553 5896 9765 3947 992 66655 20356 3627 20603 4900 3799 3143 642 2160 3636 1079 1796 2442 9024 3843 6087 76469 66493 1577 739 40323 63029 66622 245422 894 938 31191 83589 7005 319 16060 18766 98321 4308 13213 10651 CAR 5:0 38088 65357 41689 21116 20223 35292 245923 27698 65298 30349 47372 62525 81618 44192 24999 17687 27089 48354 45509 114430 24523 15138 42863 38917 107349 48418 39957 70524 37773 57452 42437 25669 33592 31202 99623 15851 45192 60630 23820 26293 22192 39727 58792 28568 94632 38058 31884 62513 27323 84747 50673 47811 32306 51266 80919 73075 76340 21022 108441 25794 30918 38432 58815 41545 74769 50034 82871 19972 39037 56270 73062 74419 57482 20145 93512 26316 50028 25315 32269 36735 21089 236300 33180 38959 105183 56487 72902 42850 97709 CAR 5:1 2179 5794 3596 1205 1021 2697 4624 1889 1480 4591 5205 8850 7584 4851 3283 1084 2566 7626 2962 13603 3263 1769 5889 7064 8261 3436 3533 4455 4619 4794 3847 3975 5144 3517 4310 1223 2872 8201 1912 1322 5603 5400 5605 1711 6000 4628 5137 12717 4289 6249 5555 5447 1883 5084 5914 8989 7398 1624 5176 1905 3484 6521 5845 2833 9380 9121 10109 2280 1711 3365 5717 7626 7367 1386 6163 2929 6473 1209 2406 2263 1995 3070 1934 5883 5632 4978 6986 1837 2484 CAR 8:0 2597 24231 11174 11260 6674 11894 2043 20764 14852 50471 16799 3099 9163 19397 5483 14501 23265 56889 12944 26420 18330 13318 12014 15058 3985 25487 35006 3631 19544 18387 38646 3791 19992 5005 7479 12000 36982 8708 24996 12221 13942 30405 3666 1181 5962 1152 21113 28791 8858 9087 24623 12795 4734 25751 32468 9490 22275 9343 7479 45287 8056 5844 10110 2672 5964 22596 6081 14442 24534 79060 28920 8351 8311 15327 15947 19260 13015 6878 9976 25563 31986 6407 4399 33574 31349 26522 13513 30564 59045 CAR 9:0 1035 1702 1011 69 201 1052 546 346 97 540 549 826 892 1091 699 124 104 1154 545 1358 322 1663 369 1334 809 846 536 646 1851 2543 770 817 708 413 1363 485 503 1064 658 268 542 359 1060 100 1026 129 387 1461 216 1382 903 453 655 399 866 374 408 1187 261 899 999 439 362 166 717 862 742 282 928 730 749 544 825 234 473 352 297 289 399 677 592 635 484 790 1503 707 1035 291 827 CAR DC3:0;2Me 2973 3095 2657 5235 3016 23813 1195 4595 2585 5340 1822 2439 2342 2101 1805 12007 4540 2987 1869 3732 3967 3054 7118 3746 6940 3684 4311 1388 3544 2665 1554 3206 2875 2001 2471 2986 4644 3463 2472 914 3200 3678 2838 923 2804 36306 2213 3128 1617 2995 3384 1405 1202 4884 3218 2539 3579 5586 1626 1932 2084 1928 2103 1118 2471 4801 2641 3707 2838 4787 3937 4082 3709 2800 3973 2318 3817 2361 4452 4347 5417 7145 3069 3228 4019 5113 4960 3509 4013 CAR DC5:0 2290 3243 2732 247 2753 1809 3333 2435 3038 2703 3988 3694 2847 3714 2506 5516 5797 5230 4127 5793 3412 9736 6824 6616 2855 5548 5476 5444 3156 4445 3720 2568 2561 1463 3929 11669 3799 4095 5633 9391 4981 4146 1861 2881 1503 4229 8624 3232 5338 5952 4526 4437 5068 3641 3712 6463 3028 3527 5193 4313 4731 4201 3281 7580 6853 3032 5145 994 4386 6766 5231 5304 6400 2672 4991 3759 3253 5189 5719 4418 2686 6957 7612 2807 6062 4424 4732 4981 CAR DC6:0 1717 9352 6221 19609 11102 3660 3079 39015 20601 26443 8603 2933 3421 4839 1924 21348 13881 3912 4577 2995 15629 4382 23090 4372 4429 2776 22048 2800 7771 4383 2634 6227 4243 3101 2382 26369 64481 4500 4775 26036 23504 8279 2499 647 7781 2308 3802 11921 2635 5204 7217 1987 2382 25820 5046 4995 21082 3739 1505 4171 4318 4963 3303 1433 2359 7216 3399 8042 3944 37998 69050 4825 2762 22513 12635 26838 30383 4805 7483 15562 18005 6712 2799 9847 21572 53901 13576 9760 14166 Carnitine 7265594 10338072 9239190 8973139 5692670 7695546 7584974 9989009 10342267 12976081 9475835 10114555 9135534 10072386 7721998 9325038 10278984 14954790 13259031 16163512 9382290 9741568 9877725 10155456 11947737 9393170 10068601 10199745 11668314 7673310 8561123 9902507 7201003 10393710 8265592 7385416 12641444 11141745 8793127 8046677 10390311 9202438 10563553 5113685 10341169 5578934 9887794 12482245 6415375 9683697 11117316 8246545 7852956 10329564 8184551 11768636 10634555 6324159 9448951 9729159 10086157 8692164 12322006 7352486 12142574 10454237 8357486 10028406 7200133 13418926 10719160 10779999 8005592 7237701 7123620 10762403 5604081 6773251 11840449 8889881 7983689 11058194 9107606 6556556 13508337 12943615 14138690 8795313 13699814 Cer 18:1;O2/14:0 5774 3986 2739 1396 1627 3931 3741 1438 2705 1862 200 2643 2786 424 1258 972 973 1202 2266 1771 2211 1993 229 2203 1669 5074 5701 4385 2177 8284 2071 4464 2382 1639 6669 2005 1203 2307 1808 728 1728 1437 2536 4821 3100 2711 2052 2305 2670 3644 3007 3107 2681 3164 2310 2942 1492 1240 369 542 1283 4777 3650 2026 1819 2536 2699 1609 393 626 1030 2196 2312 1361 1507 1011 2359 1366 2748 830 2793 2650 674 1102 801 1985 1714 963 1040 Cer 18:1;O2/16:0 73886 61372 53849 67268 126217 131809 72236 89644 100054 97907 43092 50225 46317 29880 54950 55044 53268 65701 86596 52784 93682 42474 36571 45632 41291 85708 153055 65946 55273 89930 82203 58527 51368 47778 109819 69113 66513 65941 63172 76391 94124 43923 67881 95426 87305 110638 70712 58865 78880 77330 73785 62336 59217 102991 69432 93883 51904 70413 67691 56576 47690 66862 73709 65574 63700 52842 69860 112095 64151 95570 60929 49244 56604 73069 58628 92553 51415 60565 57137 52929 90271 155319 56449 45793 61747 75840 51686 71860 91951 Cer 18:1;O2/16:1 4181 5601 3681 5071 7566 9335 7362 6559 10728 9142 1902 2321 3350 3053 4903 2511 3137 4808 7917 2846 4008 3642 2857 3344 3294 8212 12197 4313 2840 5459 7322 2632 2443 2705 6477 2743 4475 4487 3836 2925 3894 3017 3792 5471 4962 5767 5002 3287 5633 5441 6588 6680 3092 6555 4768 6527 2651 1615 2009 3636 2246 3850 4480 3133 3345 3613 2657 3225 1685 3424 2902 2809 3381 3785 4323 5430 4134 2356 4416 2504 6823 5388 2425 3384 2656 4348 2402 3708 3807 Cer 18:1;O2/18:0 15767 9705 10796 21579 60074 18779 17740 20190 44085 39086 10305 8824 7536 4296 5781 9339 9810 13965 23894 10779 31780 3313 4407 4460 3010 27779 28807 11165 9572 26024 20048 10731 9617 5909 21267 20310 20770 12359 20574 37095 22072 9025 17747 17237 16480 24067 17304 16143 13583 22043 14237 13748 20429 22646 15985 19877 9689 15765 22381 10098 4253 18532 13967 9796 13688 9317 10729 25134 8746 21956 16569 8010 10260 18773 18967 39677 10292 19313 13276 11969 19773 38407 9406 8219 18934 11895 7721 18059 32591 Cer 18:1;O2/18:1 3433 2509 2217 5157 8776 8053 6416 5083 13088 8420 876 1133 852 972 1117 3207 3402 3934 7693 2234 5962 191 1000 1197 655 7252 8157 1887 1687 5459 5892 1660 1552 698 4038 3177 4706 2308 4673 4067 3948 2074 2963 3112 3330 7162 4213 3045 2986 5679 4686 4777 2848 4938 3826 6378 1651 1785 3034 2577 676 3631 3277 1333 1591 1758 1466 3356 1164 3256 4214 1453 1830 3356 5393 5418 3078 3167 3200 2349 6007 4861 1383 2017 2932 3212 1344 3450 3593 Cer 18:1;O2/20:0 25022 21849 15298 7174 19420 5852 15634 9093 15312 17769 9985 13987 13071 4059 9369 4961 6773 8971 25414 11115 14238 9334 3272 4950 4847 23141 14896 15671 13556 33039 10800 17414 12302 11528 28398 24481 11020 21153 21975 15570 17201 11907 20553 24786 28962 12210 22004 17173 16533 26502 17173 15012 19129 16450 11886 23525 9169 18659 16884 7219 10942 22157 13349 11694 15571 12624 17935 18455 8811 12781 12607 11067 11683 13404 7655 13574 11104 12227 15704 13204 12730 44474 9619 9861 11864 13651 11765 12132 15725 Cer 18:1;O2/20:1 3762 2881 3312 2705 3390 5601 3105 2400 4775 4275 458 1130 919 583 1565 1344 1580 2093 4533 1702 3154 889 605 97 5750 5793 1319 2152 5563 4437 1998 1620 1072 5161 3033 2675 3939 4475 2214 3038 2698 2116 3384 4147 5655 3955 3572 2628 6350 4799 3646 2265 3441 2093 6141 868 3095 3082 2086 1000 3623 2621 1694 2250 2058 1482 3433 1440 2298 3958 1852 1657 2661 2496 3009 2339 1998 4057 2564 5629 8357 2013 1794 1691 2687 1435 3192 3127 Cer 18:1;O2/22:0 85168 69392 49677 19730 49283 15711 40379 29596 39783 62456 40752 48553 46357 16669 31332 17001 26704 28609 88648 44338 40512 35240 17255 25308 24087 57954 38350 49995 38051 70847 20804 43002 34145 44172 74584 64601 35245 61382 59997 32548 59858 41954 67861 69272 85176 35857 64598 47591 51038 67063 50725 55350 55112 43655 40238 77808 37597 58647 50362 25789 50544 60958 42358 36415 47638 39824 57937 61587 34115 37770 37433 42549 40900 37521 25499 30814 31191 27469 38226 37800 27946 83292 29452 29191 36956 39433 36473 36804 31385 Cer 18:1;O2/24:0 93302 69414 52415 38010 49902 16339 44999 41756 38881 92211 63624 66656 66902 33419 36956 28151 47677 36120 88430 65769 54424 40338 41376 42913 42453 54712 43699 37927 32317 42416 23029 31025 27876 38983 45017 44861 41997 48853 47221 38428 45915 43686 39114 58954 38627 33784 41184 47390 35286 51844 43888 31982 48850 47039 39343 69327 34662 46223 57482 43538 53887 53671 45182 49172 51153 32060 46058 45218 34496 62236 64474 48329 39513 50937 40332 34544 24202 19890 31731 31500 31409 51330 22411 24321 39413 34554 33093 39346 35216 Cer 18:1;O2/24:1 260114 189628 174326 111979 209818 305474 166288 177118 230718 309389 149564 149984 129429 84802 144315 106705 167706 187314 333628 192474 247650 156122 122834 121632 113165 285269 228921 214102 192093 251161 242866 131332 152415 156369 409559 168993 161397 253294 292665 149406 236275 179656 167214 325072 340340 487884 216212 196244 206017 231897 223528 242082 161612 159414 124576 322564 163747 189994 164171 177057 144692 209626 169457 179180 215299 187283 205624 266835 186386 162469 224128 134686 150988 231065 115074 224733 168832 128724 212012 219797 250869 341040 114400 158081 145624 218004 140041 227928 255361 Cholestenone 8050 6364 5114 3324 3061 8838 5100 3376 5231 5210 3012 3751 4297 5060 4395 3698 4559 5128 7049 5328 3804 6346 2904 4115 4201 9328 6051 7906 5037 7356 8219 5940 4182 4418 8874 2989 4158 5719 5058 2883 4274 5595 3689 5282 7965 6370 6813 6669 7617 5820 7174 8221 4693 4814 4550 11356 3935 2114 4299 6215 4622 4543 8518 4407 5971 4794 4643 3752 3428 3819 5559 4244 4669 4556 3314 4724 3886 2242 5122 3753 6742 5566 2919 4203 4476 5756 4434 5969 4098 Choline 2007926 1791554 1438855 3728418 2603217 2933559 1660790 2787220 2086377 3231575 1874046 2319801 1950468 1776419 6654396 2169683 1191178 1470463 1856647 2056289 1507455 1843278 1808132 1567394 1356373 2580073 3319321 1122092 2085703 1525365 1687975 1918800 1437919 1866653 2462243 1382085 1493729 2164103 1300599 1116568 1852573 1413531 1983278 2110836 2815410 2695831 2161800 2071793 2683384 1233861 2271203 1874293 1764442 2168842 1546904 2907362 1533848 2355848 2792730 1552594 1238688 2576839 3063674 1998619 3020888 1658479 2325789 2683173 2345857 2837579 3252744 2290226 1933298 1531910 2582387 1165673 1820155 1472547 1700640 1832634 2843279 1826108 1581071 1137786 1587447 1729281 1973339 1378944 3638305 Choline phosphate 4186270 2991483 3429151 3727124 3348595 14760756 2911280 8835744 4458316 4991537 1594030 3678959 3053332 2374899 2347100 3172606 2520565 2973525 2314999 4341096 1423838 3576374 2066884 2084278 2528078 4447846 17453381 3764883 4715513 4683326 3099990 3919340 2923045 4391098 4381689 4128734 3678210 5776793 2344632 2021300 2251916 3172480 3782308 5947038 5725999 11575464 7566270 2711129 5300058 7590608 5196894 3561052 3055039 7597005 3275658 5432694 2503976 6566704 6499860 2354732 2080550 3603143 4360518 4697392 3841368 2104509 3355768 3230413 3499911 14240256 1560096 3758215 3164199 2053157 2397807 1098625 2051961 2983359 4745272 2731312 4236777 11433494 2199458 1585739 2353128 4127250 4133046 2406016 5535218 Citrulline 76434 77400 97932 32774 26364 54794 43407 67907 26282 64394 50571 66680 68444 70863 61966 59533 50058 60633 54233 52699 39840 68323 85732 84271 88211 55018 69886 60182 69109 63696 43467 68344 55644 65192 59835 54560 34528 77581 64410 24073 48736 88280 61055 54691 126803 31270 51822 54115 62076 35654 84136 118038 37445 31008 37107 47324 64876 30515 69965 65717 76012 76063 93265 60009 45979 71669 56475 35295 39546 18201 58164 79335 82112 43363 36796 24312 60883 35702 41393 56909 44722 36792 44835 57719 56890 80059 67446 43370 30445 Creatine 412370 934948 738628 927355 1009296 1072384 946131 386631 770170 382838 283754 269638 284288 537894 669408 887174 267092 533955 378479 774832 1120712 163798 452698 426719 521827 519062 441601 493506 532914 554758 1030803 521803 398381 530229 972633 544372 1027319 911993 445279 797380 137368 662451 922250 720451 472323 906496 506323 676524 474428 722646 681078 336807 654090 966904 619511 886487 731142 660141 343512 546192 540029 558557 945049 1073833 957564 332133 825379 852672 273505 1448808 889081 541797 359569 1172090 857640 1013350 875606 363535 637377 264726 837220 892929 605463 222605 299563 284480 255390 377635 459588 Creatinine 2167462 2412949 2504926 2202568 2499747 2536427 2329495 2949966 2627333 2617723 3117615 2837184 2822855 2328767 2143896 2235024 3041310 2790345 2806127 3021933 2344000 2941151 3376453 2891867 3019395 2543657 3579123 1508588 2388043 1430360 2356143 1574214 1816392 1839926 1712867 1942393 3620055 2061579 1948655 2794154 3895772 2605359 1837531 1236324 1767576 3045759 2271631 2593938 1909885 2072072 3006753 2157022 1974183 2667108 2342037 1442677 3555916 1609277 1630645 2302564 1893322 2411068 2067089 1391949 2335094 3156737 1839564 2959929 2151907 3736393 3080908 3101928 3020388 1882272 3791521 2180541 2131233 3712874 2792239 2416978 2642383 1217314 3141488 3303450 2603143 2813247 2221114 3260574 4240031 Cryptoxanthin 133501 91451 137167 10136 20288 12057 129564 60558 156051 113564 106737 146952 133010 183800 110000 89329 128371 206958 237822 262890 33350 251850 111332 142279 233401 74690 28055 53061 42434 57574 40424 40485 38191 44325 49949 24170 37948 46677 34571 15621 22435 56005 47713 106313 31517 1604 43242 38338 36076 87292 47976 83118 40933 20493 16800 38422 23552 4362 22522 58544 46288 64998 98853 73221 23193 44941 34545 25173 22391 10663 61662 29499 70080 29505 38602 24069 48992 14259 77156 27212 19634 24343 22049 57550 14352 54079 40313 30676 8174 Cytosine 1990 1723 1961 920 1007 1056 1377 1033 1210 1226 1244 3016 1432 1778 1068 1545 920 1526 1647 5874 1288 2086 1026 1477 1806 1071 1771 1797 952 3532 887 1221 716 1406 833 1113 1536 1856 997 1208 1720 1670 1426 3446 1233 2000 1235 1520 1783 6994 1645 1156 1649 1103 1368 1227 975 1169 1086 1120 1982 1590 4170 5245 2515 1462 2412 1742 1452 1292 1158 2879 1596 1642 929 1642 1357 1560 1418 1939 1901 2385 1312 1108 1655 1234 1828 1441 1193 D-alpha-tocopherylquinone 4553 5050 2389 2981 2145 5054 3438 3884 4009 2969 3495 994 928 2303 6331 5447 932 1080 1925 1883 3883 1806 2563 1836 2196 884 1370 347 1882 712 590 1913 923 665 4546 673 802 1195 733 305 1060 1813 739 520 819 1969 1317 998 1298 545 931 1781 775 3807 1338 2167 1202 3865 1194 539 907 760 850 2395 1227 1121 1329 2048 1502 1545 1546 1905 1459 4146 862 1677 780 939 932 2612 4045 4399 596 328 1398 1232 872 463 952 DG 34:1 12121 37616 16769 14490 7264 15836 26025 7572 12292 17255 36352 13301 13290 7334 15079 33580 11198 14232 13301 14072 47725 19794 10632 17453 15528 18641 20930 6151 9661 17243 18088 24928 6861 9391 17573 26665 15421 15750 20797 13596 76845 12790 5768 3960 16293 10081 7680 11099 6594 4421 12213 16368 7752 8687 11192 26740 35739 4718 2950 5853 4880 5129 6538 3989 15011 12486 7337 56747 15907 18900 18208 17226 8233 8834 20134 14176 3520 23928 11939 29134 11952 13626 26633 7845 5239 91876 15230 32362 9363 DG 34:2 2821 25184 5821 6174 1378 15976 13321 705 2453 4758 26382 5647 5283 622 4634 19491 1939 2641 3944 2521 18725 6432 2659 5389 7250 7767 9162 2728 3080 7433 6287 9771 2995 3261 6162 13660 6982 5841 7952 5668 44075 6076 1951 1130 6499 4309 2523 4972 2164 1703 4697 13588 2682 3466 4556 11326 14196 1331 667 1893 1816 1604 2178 1271 5781 4117 2510 23136 4450 5044 9250 7393 2247 3967 8424 6949 1431 10638 5443 13454 5578 5568 11979 2122 2390 40762 6964 14297 2354 DG 36:2 71509 38366 72183 40222 30014 57580 107746 33824 47255 69016 55405 58847 65648 17190 45148 34505 38958 52540 131394 57419 92245 18282 31091 24518 28894 82345 49064 20923 43411 62648 54938 50041 34230 42124 79469 57658 23763 44138 83367 29675 57815 41040 21295 26161 50942 24157 33285 25250 20603 21891 22745 22997 23848 36522 53952 119461 45934 39865 23512 27997 25228 19464 18006 20886 32430 38817 18222 55348 35623 55276 52340 47683 26034 43286 29357 41372 15033 23385 50109 32152 35842 95483 33246 16189 25944 93107 49659 65223 47031 DG 36:3 111478 122541 170629 96881 70029 118466 159384 73621 102981 163076 115519 112378 114698 38526 75578 101614 103769 137195 108947 143803 207837 92236 81185 87958 76822 126844 130038 27929 75443 104841 138769 135721 61541 88171 106546 147543 68186 116098 206766 74051 199501 101170 25156 31792 108733 59469 66511 64489 48690 40988 73224 57059 45462 73817 100578 196857 154778 54871 25789 51901 40847 36277 32227 36209 92812 82270 45843 190412 101987 147468 139848 105598 59104 82236 72695 101815 28308 65480 106658 85182 88350 148354 116801 52491 52926 325431 103211 206781 94767 DG 36:4 77879 202982 130646 100509 61691 91718 107955 43260 82911 139550 170782 85428 83641 24317 57825 164457 81898 101415 51552 121743 399327 152882 66773 121126 82126 83031 117196 22785 43316 70908 110783 149420 40332 59237 62090 147635 99493 107302 163379 96648 440804 90186 17860 17569 97288 60890 49404 73479 40041 34745 90494 63167 44890 48078 68009 144895 273112 29524 15048 32330 25391 35406 32615 26094 100654 66418 51141 459942 95171 146851 122093 100550 45916 59924 133416 90976 18015 159157 89048 192637 72588 90329 209953 51044 41082 727322 83821 265005 60109 DG 38:5 16280 8956 16958 15623 8823 17446 36729 8829 23662 20681 11914 15844 25085 4342 19723 5475 9536 14281 33293 14351 24356 13092 11089 18489 14398 40509 14025 10989 7616 26768 34195 16066 12780 13612 23557 14252 7841 21373 31664 14158 10405 18010 8917 13070 30334 6975 17428 27258 10888 14787 11655 17303 13637 11328 14270 48917 12556 5727 12327 9568 8281 18109 13950 8874 24335 15768 11637 14692 13254 18907 24664 19804 5688 11632 6687 19866 9597 8310 25919 3346 19470 20063 30494 6543 11825 24934 17379 32900 14982 Diethanolamine 230 93 252 230 845 163 223 179 140 186 103 141 160 178 222 886 180 162 167 164 500 169 162 152 124 81 93 202 56 58 117 119 160 136 84 356 1981 203 3258 430 167 170 139 175 34 235 108 153 73 181 34 233 160 225 174 151 251 334 227 135 384 117 55 193 201 184 196 194 109 222 210 45 450 268 275 310 1085 1353 138 228 121 148 120 1649 310 99 141 651 157 Dimethylarginine 28160177 30702959 32589761 23168034 21817589 35544671 21666291 33893423 18608372 26897309 28697659 21759912 23687690 33096054 36392629 29131001 32901835 29985440 30025224 25250466 28328991 18241258 33359838 30057578 24624211 37394328 35539248 24129170 49358951 37639159 25108210 27494315 30626047 34589111 38077509 31233001 38485824 35501432 36114524 23002520 33883490 32718618 31069799 25772896 32144759 23051092 35444622 27991074 37747674 24392539 35395600 23684712 18886025 29745837 33197711 26699916 27449374 25320494 38598682 22259259 29923466 26173046 36240140 24087174 27420873 22776222 31093427 41449881 35995553 33043830 31325059 26744347 22819489 20853649 25881333 15074784 22099999 22312202 25513200 31706627 23846163 20652393 35783729 18882109 23488476 35685907 28013393 29007852 29660717 Dimethylglycine 80070 61133 64329 50427 9292 13791 19150 20336 17223 30513 44253 57362 47624 25422 21815 27557 24542 28400 23801 38270 19919 18809 32295 20489 31782 22248 23365 25200 39850 30904 24941 30233 32383 19888 39561 27533 44713 25255 16952 14893 19653 22687 22272 30757 27472 14241 57531 19254 80110 45882 31254 29275 20351 36472 31528 30609 20611 18682 53441 18223 17744 20917 30070 36233 27775 18627 54620 25416 32513 32626 18846 22101 26205 27849 23147 20855 47647 14209 36481 27974 25343 26214 16344 24709 26190 19849 19190 14936 26314 D-N-Acetylgalactosamine 27589 39690 36002 38171 31990 52644 17682 55078 22169 29724 13544 22552 21417 16495 41719 21906 31511 24225 21275 22484 35641 21219 22143 16607 22582 25703 68522 13543 22761 23548 24711 16211 13714 17966 19067 17973 27469 18193 16290 15638 24305 14750 13514 22986 23176 121586 26998 18116 26463 20724 29669 14902 9851 39576 27310 21636 20981 23753 35324 15327 19718 17597 22826 16403 19335 18194 20284 29453 24921 48737 30166 24547 17034 24883 26778 11416 19632 13029 28690 22538 27677 18449 21408 11724 22943 30989 17316 19247 36377 Ectoine 944 2940 1234 170 76 450 2446 10431 2163 2810 2523 1233 471 22513 2287 1920 740 3206 883 5158 1793 1581 4584 14021 2516 2926 557 1208 1172 371 7425 446 3047 3542 14690 507 2786 34194 4821 317 16779 5309 7826 3538 2113 2914 8904 6095 61778 5235 6550 4368 1311 5806 3960 8661 1948 1444 961 3229 3127 1148 6175 13105 6292 2675 15982 897 1567 148 4299 24594 3221 1579 438 447 965 594 2214 932 2602 1164 1132 7955 805 1667 5656 1128 437 gamma-Aminobutyric acid 665418 852695 667310 1118178 1184113 776257 810014 690054 795905 1286870 677986 946207 792644 1070906 1465434 673285 1000791 1087454 830864 1280036 939862 486676 1899984 780111 804151 1679752 1450734 742338 827600 2075020 1764675 658731 1224243 1073139 1774368 719096 2030605 1321344 661687 1379999 570456 1330017 1211108 1108991 1240591 164139 933242 1524708 1032076 1733664 1917655 939656 643376 1623383 1489558 903061 1253373 668474 1587314 1045816 755813 939985 1220877 950172 1454680 608900 1052470 678133 570910 1901208 1247341 643432 901697 438966 4761024 722971 1651275 296821 655594 418182 1189096 935121 1824850 949091 1618219 1106398 808002 616718 1618371 Glu-Ile 1041 1359 1161 879 694 2426 509 1049 288 1393 746 1272 1245 512 4636 477 1302 1455 832 2024 436 278 729 1049 1015 898 818 2131 952 1987 698 494 443 713 2342 873 1066 487 1670 701 1078 860 966 508 1038 1452 664 1515 1284 6364 762 1004 1582 749 1035 477 659 710 481 809 909 418 1416 1191 1189 1781 1308 1346 379 1799 741 1696 2365 865 723 935 932 706 1539 880 391 317 1485 886 Glutamic acid 20571 18747 26738 35995 26536 26087 17426 42269 24328 25418 13461 16856 22962 13286 189127 22001 47389 28554 21937 14759 25634 16414 21302 14497 14624 31071 42330 23132 20769 27363 22847 14019 12887 12229 28343 36491 30273 16285 27392 32870 16585 11777 26709 24354 30835 40275 37932 17931 31997 21877 29913 25213 15788 25720 22661 23934 27246 35396 43123 20067 8936 19094 19496 19417 27938 18770 15297 35146 31184 34008 43132 33097 20722 20623 35257 20651 20200 25187 24547 14602 26306 22681 36062 10098 7068 20397 14010 14737 35940 Glutamine 946153 755972 897962 720545 541262 525769 775094 1104113 795364 988943 729956 897961 743789 733013 497570 844691 909357 787737 963741 935660 986352 953436 906684 803402 965432 671495 424753 667505 939023 670147 400072 1171454 694249 891551 878832 586399 999317 917904 798759 854495 1048788 774031 750702 890196 723898 249425 620323 892023 575110 845290 904955 590073 697311 397776 546888 630381 743030 669384 1110376 679502 828894 786286 700935 617821 564567 703292 699612 915665 1138471 788040 867808 633604 911170 593933 933470 833083 630445 797101 692760 1493524 452891 909509 1161848 793219 1197093 1078410 738497 783198 1094110 Gly-Arg 1574 1708 4329 1569 611 12648 484 3798 2801 1110 908 1066 1565 1205 8339 2353 4735 3509 1101 567 817 779 2253 1977 3414 2751 3125 427 2230 1509 2590 172 825 505 528 2288 1534 1399 3448 1013 537 1181 1826 657 1720 1126 2474 1430 2586 381 2192 503 251 1175 1995 742 3536 3057 6076 1986 561 1083 2068 526 1507 1000 1149 1065 2867 1772 2859 2144 1570 545 1934 288 1468 683 2063 649 1075 58 1633 479 333 1634 976 1058 2903 glycidyl linoleate 23229 24930 25145 15152 10458 20384 30151 9122 16688 25275 22161 17674 18923 5254 16770 19409 14888 18132 15629 21569 44203 18140 12562 18272 14429 17628 20197 6447 10339 15564 19261 22109 9899 12371 15186 21155 13059 18428 26808 11971 39389 14883 5767 6076 20678 10828 10783 15385 8507 7968 13030 14353 9709 11238 15585 34215 29821 7540 4867 8606 7201 9185 8764 6073 17319 13076 10605 40254 17899 23223 23040 18086 9516 11080 13934 14120 5435 14337 17040 17731 13395 22457 26726 8520 9918 72949 18940 34510 11928 Glycine 7711 5942 7267 7730 4213 6093 3777 10804 3730 7592 3430 3212 3008 5276 7668 7063 6217 4320 5257 5388 5864 6961 5597 4535 5238 6159 6690 2993 5608 3231 3222 3988 3952 6026 4024 5573 6323 5135 4211 4043 7139 5087 5304 5869 5394 4851 3906 3600 5560 3784 10059 4357 3697 4163 2933 3736 5049 6322 8232 4995 5218 4300 5656 4918 4226 4795 4585 10178 5090 6311 5352 5891 5859 5780 5704 2469 3463 4441 4299 5173 6333 5481 11559 4825 8645 6195 4944 4365 6982 Glycocholic acid 83390 49 48271 47637 50976 7891 153276 6385 68729 46391 1072 18030 10734 11490 153628 6226 135 4816 25584 330669 498 7490 901 9023 68493 35713 27075 22896 15987 49219 32899 13931 16200 98362 150821 1005 14140 391 14158 19933 6428 41768 47541 34559 2453 54678 55784 81015 42020 25516 61977 47741 1234 11147 53251 253 165405 40363 7054 17805 66447 14192 144919 40063 23513 95993 31500 112159 5406 3463 10773 117128 5243 81790 2080 9873 1140 27628 1846 21329 188978 8616 11162 24109 1587 162496 7633 8786 Glycodeoxycholic acid 98589 14073 158627 34251 52726 30497 544635 23772 45756 40112 18154 150541 77444 50402 205268 23512 15985 41319 43950 298061 20232 155208 22514 85079 239019 97378 126434 51337 71862 162923 285815 69629 7255 281806 104726 644 1476 156218 7450 33512 14630 35611 35284 236231 100533 36394 46128 53834 49818 90469 62720 146999 56715 8582 48892 91645 4065 160824 34909 66704 93084 90632 129731 113719 27931 90325 71042 14221 114216 1600 2096 50958 262712 4174 115494 2074 34415 14775 92848 5558 10728 79662 4094 18187 96670 11390 538559 6786 8053 Gly-Pro 35779 16040 31249 17011 26532 34708 14695 29033 51723 32528 35882 17143 28898 35884 530 30919 26105 29095 34197 12671 17025 25921 22337 19040 26740 16543 27157 50014 17496 23876 27408 141397 23879 21541 49331 12626 16787 38064 21874 9846 14849 24612 29791 13792 25779 16787 38462 25627 26240 18617 25437 21968 21507 10819 31576 22878 14802 21450 17852 10687 47341 30959 26260 20105 15909 24154 25977 31156 29588 35197 18530 25963 39429 17224 12917 26984 28326 24562 25544 29835 31138 82181 35736 11630 22227 16975 20780 36797 22972 Guanidoacetic acid 2854 2300 3322 1261 963 1832 1958 1943 669 2615 3191 2950 3208 2660 2149 2015 2290 2436 2452 2036 2566 3887 3261 3640 4068 2194 1366 2622 3695 946 2341 1211 1827 3208 1927 1990 2650 1969 2484 1105 1857 3206 1339 3125 3274 1547 1979 2211 1826 2066 2958 2600 2791 896 1776 1251 3369 1138 4445 2808 2802 3215 2520 3081 2873 4525 1722 1630 1824 945 2180 3640 3549 1919 1814 496 929 2789 2567 3491 1696 1930 4759 2920 3278 2586 2206 1584 3164 Histamine 1452 1067 1185 669 192 14877 281 2216 42 264 489 425 490 186 1246 417 844 561 170 301 892 483 1060 638 286 67 314 33 42 37 25 27 25 36 32 421 1046 939 842 507 454 214 340 260 471 6085 1044 207 659 287 1102 164 171 859 410 247 694 826 200 401 343 202 457 374 220 585 347 829 465 874 729 1171 749 689 593 104 407 624 1221 728 2109 1837 1508 305 303 1692 1515 245 570 Histidine 415487 398239 480006 199967 175221 332588 367832 276621 268400 250128 221500 469854 429044 360355 579139 283908 413386 423650 355933 445772 275284 409455 385418 346200 385559 392510 220992 146177 321960 309818 227986 194964 234754 304881 334593 272983 299639 457181 423648 188415 244287 391979 460474 308565 346438 241645 266741 397136 229675 260657 424053 268734 175201 242836 349810 305410 438782 203676 371109 343529 314415 277688 472223 156000 245643 283796 282318 200130 373794 259779 351636 368327 348020 125015 289704 102357 326872 191397 293834 290070 235031 132071 483080 240693 193355 300654 334310 203543 254276 Hydroxyproline 61359 54839 64809 24756 20300 40178 32494 24026 12780 27892 77642 28846 26909 46520 48591 25325 63921 67314 54105 70587 30962 34045 38891 51455 56075 60218 41098 18304 74201 18152 36688 49461 23468 42032 62887 23533 77551 65446 50027 26207 30514 39539 84844 27252 27121 20859 55456 22023 68166 79887 91878 47354 18241 37356 66139 28511 36445 30107 116136 53830 57392 29486 43367 23221 76753 45358 32517 96741 30291 46185 35537 49497 56684 37664 26645 25393 25691 21653 67211 159028 25735 25306 38165 35259 39097 104367 85102 20206 39208 Hypoxanthine 2602900 10217995 2294910 10750582 7978646 10685223 4088529 8337982 2640896 6843956 3571347 2759455 896353 2649260 8033860 9199402 4967701 3732323 4331780 4220075 4928288 2771649 2725598 1915688 419477 4292824 8355377 974013 3204172 1591003 1738428 5346178 2601063 3810872 5674204 3391592 4666815 4548677 2544246 3175700 5058806 1108588 2603949 7066482 2593102 6612039 3018819 2958898 3606668 6742650 1495214 2168614 3311271 6628405 2127432 1722178 1500358 2625371 2421127 828838 1796092 2899021 1092223 6499573 3748242 2956062 4308999 3235731 2735189 4495071 6213124 5271328 5491878 5228253 4874542 6173606 2111724 7889929 3622338 7038856 5584503 9153170 4822828 1493254 2087712 3605864 2984958 2793034 3294527 Ile-Trp 1799 2102 3485 153 22467 149 140 858 3050 285 1311 2858 1557 13268 930 1641 3033 1637 1886 248 2416 402 587 295 2454 6286 440 2004 1626 1632 1726 973 1095 1282 551 1075 1407 247 1148 1752 1202 991 6130 2462 1701 2586 377 3237 444 283 2825 2239 2340 454 894 4935 1551 1955 1320 2626 705 2572 1223 1783 2111 2884 4608 4564 3679 2174 1164 1955 1574 1730 3570 1730 5136 1060 2555 1324 395 2606 2170 9112 Ile-Val 1898 2417 5046 3797 653 28355 739 7653 3844 5906 2096 2061 9426 1167 20299 6587 3833 3924 2438 1059 1203 5392 1844 1150 712 19500 24797 480 2857 6951 6418 14009 1967 878 4621 2644 1615 1894 3048 535 1056 2274 9045 1124 1798 12341 8856 2849 4695 550 8081 829 822 5132 8725 5068 7377 2357 3978 1292 1075 1771 10012 1409 3283 2270 1430 4159 6159 9930 5726 7888 1501 1377 4183 621 5862 1133 7351 2692 16443 1941 5589 590 650 6390 2177 1256 15732 Imidazolepropionic acid 662153 105712 351160 55628 1598060 115005 67052 68382 577100 68986 242995 264945 181130 75240 129894 40685 59014 48136 101528 424440 275565 259601 230916 249257 259581 138126 445794 2253889 190549 257900 219305 246808 538036 92045 210346 129546 149458 130956 78066 88471 120789 545293 1608818 1209662 1039935 81193 162085 67083 222451 92246 270123 1212826 1133810 30406 17134 332337 78248 51445 62500 200559 114072 129964 1491158 124856 1189531 9806 163783 55131 354083 367316 432876 61795 161875 97146 459821 66316 18934 117599 32243 54026 169317 213798 166530 144688 725207 41330 51564 46720 49531 Inosine 4067 15097 1771 21122 6442 9516 10882 4420 1516 2406 1567 2795 617 4253 8028 7964 2380 1748 3961 15318 12882 2640 2054 1850 115 1217 3701 502 2445 1560 1038 5547 3446 2476 3798 926 4228 3069 1268 2607 3958 551 3345 8002 1492 896 1360 2616 1814 28596 442 936 3969 1770 1799 1116 604 608 1254 766 515 4955 590 15155 5729 1313 5145 2132 1827 2631 10996 813 3545 6875 1300 15468 1532 12995 1086 7297 1477 36553 3672 381 4711 2293 2957 2797 3806 Isoleucine 82524752 70024384 82045293 63533819 71963028 62125259 73142648 56332012 53566643 74010056 38012168 72486425 58574744 38712020 75245162 45659973 56076574 72594897 81623670 105752308 53907069 40895880 63427792 58142734 85374163 62636311 77182228 71532341 80360817 100940398 55279753 42434017 52201265 73009596 141324207 36142492 62880498 86754856 41260347 71848977 60096600 83245605 79658071 69334953 74174903 42397523 61922530 90868036 43460575 89891288 102832444 83099299 44298738 82561696 97683138 65984094 45525789 24413271 70080257 34696381 48669756 56741439 67102161 68151628 48556707 41188150 89815353 39876673 92303049 107353422 53829243 61828777 65620165 40113132 92815395 44693741 88077781 44773754 45825075 47859283 48250155 59100364 109076125 35255818 55793199 61857904 49712904 43844055 82488830 Kynurenic acid 2360 6185 7805 327 1368 601 5575 1203 491 1934 2990 7799 4852 3287 2808 362 1880 3545 3515 4882 1053 2133 5245 2866 4901 2832 1987 1868 1985 2717 3578 1150 1119 1960 2052 1163 3663 5130 1576 1068 3232 3095 3687 3071 2067 777 1441 3379 1879 1710 3727 4096 950 2061 2552 4923 3942 658 2747 1799 3073 3107 2865 1876 2869 2259 3975 1701 1945 1556 3903 1878 2782 1136 2267 1202 6900 1506 1905 1610 2475 1755 11905 3229 3650 5003 3073 1233 1274 Lenticin 16637 44905 3958 43330 13400 118037 40981 1307 3891 3892 6526 33730 22321 5140 21859 15784 10223 5067 15644 89750 29158 15947 15764 5810 69 21507 55121 8777 2929 4142 8695 90354 51433 24747 8946 2048 448 3864 31611 44549 7391 3649 50532 164957 71659 10815 40901 4069 29571 21 29116 27937 28591 14150 9316 20488 7672 4229 92605 342 66875 12530 3803 17337 2233 1059 3 37 4097 8232 27394 5208 11034 15452 10015 293 4747 39289 4116 27118 22455 10047 12874 82293 81796 49835 36346 Leucine 166894468 148266903 156729155 87222257 115928871 115127308 140085888 101621785 125537626 123611093 93014443 159333510 135698990 94131300 151072793 83324970 134686177 162086821 161955054 206390477 85085535 101686090 126368202 112040896 153888125 139345517 147438425 137148057 153797287 232657175 109593961 99166238 102820547 136010267 258752662 57087755 121616825 166312779 96247634 112621575 101451876 153998578 177705293 154364485 124594948 83159667 141803328 195051206 78892595 168595342 206737060 169943853 83756161 144838028 185921197 131663410 119248707 45613464 133103264 88306517 96382314 107286347 150676169 125952439 79137393 88409265 175074414 77891549 194094903 179466371 129127469 135587502 135747243 64839479 145977467 71835204 169563182 95139489 99857632 94112135 106922062 106543162 172750663 77554314 85304584 132072498 105311396 84978593 164859960 Leu-Leu 2859 3972 4896 10906 1292 30272 1066 6328 3058 6671 2093 2620 8221 2326 25193 7876 3813 3814 2690 1587 5369 4125 2138 2183 1444 8306 10029 2093 3723 6684 4738 13867 2294 2189 4450 3941 3657 2939 3914 1432 1935 2546 7908 2318 3017 20010 7868 3105 5097 1145 6713 1048 1548 6947 8277 4039 5994 3822 4457 2055 2008 2279 7148 2037 3282 2644 2286 4295 5600 7556 10148 7033 2211 1787 7744 1178 4956 2169 7461 3801 9858 3116 7357 1532 1799 5438 3784 1585 10773 Leu-Phe 1709 2738 1539 1800 235 65017 1265 1515 1142 3281 1780 1951 2791 1838 9119 2906 1456 2094 1825 2479 984 1698 1397 1272 1791 2794 3272 1025 2204 2396 1453 3380 1873 2076 1608 1743 2742 1260 798 290 2421 600 1903 858 748 8421 2979 1668 2419 1948 1601 798 2484 2081 4568 940 1953 923 3425 815 2689 175 1378 2069 1280 1788 1796 1553 1138 1926 4695 1901 1225 2101 4713 1088 958 1796 1738 3370 2179 2066 1741 1090 818 1378 582 282 3242 Linoleoyl-EA 20385 17671 12275 21101 13148 9963 8789 10834 14156 17580 16294 11296 12613 9394 8781 12929 10511 12814 10474 21292 21114 20966 11454 9437 2976 7611 29282 4043 14621 12106 14043 26811 18096 10172 22417 11506 11212 18296 7165 5431 15640 15425 6827 9346 12690 10133 19268 11465 11573 3056 13171 7422 15298 12857 10154 22340 15005 5099 4752 4918 6129 13961 11313 21905 10752 12174 13258 14293 13451 21964 23737 19898 11409 18862 9470 6245 10811 17328 11543 25035 23389 33015 24089 4848 9021 20378 12189 17046 16221 LPC 14:0 1031705 428872 528352 48132 50202 136631 678683 133025 218486 175934 265399 443952 706806 149357 1273467 157146 156540 338183 690703 227593 106570 791863 95794 345088 163559 684988 156781 434589 382297 972854 128663 260430 223490 191893 819078 108412 80323 258116 206187 39546 181856 396021 745418 663918 860773 107366 485976 775486 485347 300377 400216 502078 349973 84306 234709 713391 192722 195099 212580 138893 318953 809800 1396461 300352 538514 349387 874350 215142 514334 73907 216027 553763 189558 99979 64448 32259 116448 142724 439734 130558 232831 144982 278047 51199 50905 383986 509310 231474 89716 LPC 15:0 243068 162968 226825 43269 37784 94241 237312 75735 62544 91907 186851 283146 366170 86970 690614 110988 122909 177290 260537 137408 84489 239199 123688 210306 143717 286705 115593 162416 230708 479979 136384 207707 140051 79425 280084 131967 84670 133046 155912 47253 116876 223709 245349 239109 232013 100623 204592 348119 181699 119438 268853 145888 167050 98652 126721 189623 194388 130749 85663 140136 104189 297652 392812 137916 239628 217194 172177 129635 228015 65016 195583 315040 174820 88286 60492 32692 119466 88494 224099 96019 223418 86899 111188 60681 31050 331952 219491 162420 78445 LPC 16:0 25834644 14437455 22669122 7195328 7070398 10927090 22112861 15336040 16406517 19087730 14576862 18113538 24582402 11779149 50679995 16081245 17552640 22016652 27647366 12398271 10083464 21690146 15212404 16642261 13088572 29332006 19287893 13522874 21706020 29608776 24355532 15435739 13819506 10053925 28486904 14443252 12698907 16725816 16469266 8022430 12379170 22725170 26320756 20207566 31565623 11048268 20602226 27424700 22538348 12352745 26109436 18405256 13988531 13173512 18164099 32022163 19268942 12165011 12932164 19600658 11806717 22765427 38074235 15690452 25680816 21049325 23113311 15951777 24549695 17166989 22464778 25455422 15973630 12521768 11047121 6602801 12473149 10649651 21180318 11369221 19847496 10163651 16396292 7220088 5939487 24605036 17921495 17380295 16330952 LPC 16:1 1013692 521339 765335 136410 162452 323459 998566 409204 493880 521053 579184 581543 829397 337979 1317100 524047 531056 773903 1823777 395383 367193 796075 347142 493134 385915 1198275 439932 502720 621446 1106157 540704 524505 434669 419073 1105953 377084 324439 472424 677758 233139 559563 644591 1068897 725635 1186399 265643 643516 755372 831396 454457 763224 637810 516758 313344 474693 888166 640931 269010 446713 538473 395532 723353 854816 392271 653171 588310 1058351 714394 806217 311573 875807 665315 403761 411795 276750 190501 434901 517920 645452 425091 654650 222400 671203 165411 216267 1172200 587043 634821 348068 LPC 18:1 3284108 2183797 3135695 902224 888406 1324307 3415634 1830810 1557322 2654009 2440752 3066717 3357330 1617579 7428652 2395543 2222128 2865286 5393713 1856331 1642065 3475147 2180159 2952980 2723684 4203899 1755884 1907962 3803166 3936970 3142059 1688569 2472811 2172404 4046866 2272990 1737928 2623126 2692120 1345360 2022725 3166069 4304090 3854271 4678550 1037238 2776207 2691358 3238078 2567390 3715783 2188153 2515739 1166931 2096658 3755330 2723929 2330470 3760188 3436907 2534195 2822647 4904446 2591021 3706874 3250079 2674507 2310174 4045889 2091725 2599212 2923697 2923688 1619749 1749339 1004073 1698388 2114440 2658119 2027274 1709268 1075818 3553694 1293304 1751902 3745323 2416437 2745676 1771832 LPC 18:2 7204513 3818509 5533990 1500849 982147 1723157 6336395 2169109 2602940 6715085 3374669 6229053 6300287 3718872 10314561 3272180 3851726 4734052 7374478 6295903 1942401 9009403 3471793 7671075 7859886 4459685 2140751 4635113 8162504 6045350 3190803 4183396 5007874 6886768 6249677 2307211 2529106 6190351 3283423 1664554 2721787 5395417 6315393 7542743 10384715 2053302 4060523 5607635 4908899 9214296 7420407 5432640 6205374 1294343 2800521 6595977 3040949 2157645 6300963 5090741 6878084 6070155 9866480 6118776 9244199 7838088 8070991 2509591 8335955 2697122 3510594 6425333 6904293 1374676 2180209 1960535 2279623 2720275 4457000 3288589 2099893 3514448 4870706 3352612 7185225 3821251 5572396 2903302 2312285 LPC 18:3 1933165 962186 1685403 537559 606488 566317 1607785 1133491 1245794 1320232 946530 1333232 1761901 870037 3691436 1066944 1407298 1593878 2035115 921386 815762 1688992 1059703 1167902 965354 1927539 1135027 885012 1525470 1972286 1650043 600443 991643 669458 1960135 940093 850906 1042878 1166177 560269 876301 1616680 2033521 1602418 2404311 386276 1278926 1954280 1544387 914479 2020333 1308068 894874 762384 1222029 2192847 1306465 752133 1335526 1438110 822273 1577497 2819732 1108081 2145163 1474633 1560217 1178670 1699163 1040015 1546281 1500784 1086664 788079 723287 316202 770024 679585 1364075 574756 876001 490551 1383613 465508 482841 1779034 1170575 1167131 1069041 LPC 20:1 6397 3195 10379 1274 482 4928 4810 6431 1188 7347 5382 12868 12355 4877 77110 5976 11091 21132 7165 2753 3496 25594 6800 9660 7830 11443 11304 5646 14038 11566 14339 11917 8922 10720 14101 7692 5372 12606 7687 4618 6382 12257 7309 13897 7868 10841 11321 8488 12389 9116 17669 5603 6782 7954 7751 7328 6944 8540 8847 11783 11458 7414 13906 11997 14256 10487 7886 8836 22629 12107 12758 12134 10649 6583 6148 4198 4492 5956 9859 8417 11623 9980 14118 4169 2454 11133 6715 7415 14244 LPC 20:3_a 69559 36081 85615 14232 16335 16165 47596 37502 36445 49552 26721 56268 79785 34945 365838 31609 68465 73883 74321 38424 27872 57855 29403 48041 43786 66851 54019 31636 63807 76179 45590 54182 35712 38622 67422 32482 22592 68610 49636 13594 29045 70402 65455 50694 84551 39406 63604 55015 53714 36717 90711 45735 33033 30805 57556 73464 43775 38323 51403 47169 46174 53226 103783 41636 58099 65675 63835 40293 74931 36269 36423 102514 55123 28195 17134 15436 28810 24170 72975 30749 47959 35924 75011 17383 13997 52630 50017 36305 47657 LPC 20:4 570798 491281 709752 536513 430225 546691 1023987 553463 597069 1055271 784293 879892 1155831 479921 1828525 645242 734174 805601 1056381 509428 666569 1045307 989695 1154678 1071025 1237284 656628 545453 1041273 823241 1431207 359269 720395 639441 798080 584392 995523 863880 900752 958849 557541 972163 860670 807386 1317454 225337 825117 1034915 840993 1105190 1180816 719643 842504 480203 697993 1226893 1199024 410335 963324 963504 608923 941934 1334105 639460 1076826 1210980 763421 661136 1223412 1109474 1295404 933146 871131 394458 699350 502073 567495 895413 1092279 519302 908856 227528 1176008 554341 919302 1154116 912097 859741 752738 LPC O-16:0 176725 91505 165958 39976 49902 191592 138210 206316 110921 139307 147723 182613 232175 102242 581993 125973 143931 220812 194216 78620 63760 125168 159548 200423 124699 251946 180045 85594 162498 224204 225156 111135 89914 84754 245067 71463 94566 123600 113992 44644 72359 205379 302358 165836 208992 161845 193428 227330 321685 145280 362071 157634 83481 93846 153045 230123 130630 103097 216189 164459 115800 286512 420210 129330 264566 193965 171778 144391 166369 144481 138730 252592 120776 53449 55529 20699 88011 66547 205811 75491 140535 125935 142052 42214 34472 137115 136195 87907 117999 LPC O-18:0 30721 13304 25330 10155 9738 85031 20413 48110 15747 18858 27220 37073 38226 14531 112564 18455 26210 33828 31647 13405 15405 13926 34932 42438 23205 38837 35962 14545 20058 41509 30897 18190 14921 18907 32122 10878 17666 15022 14153 10365 9517 25201 30525 29554 42224 39730 33560 32441 46962 42487 42131 18694 8762 13165 17091 28755 33087 20341 47978 18605 16563 52371 60632 18381 36141 32043 15866 37373 12122 18176 25421 49000 24781 9300 9941 325 21296 11144 37214 12147 16194 32753 23448 8131 2792 27350 26356 10992 18365 LPC P-16:0 or LPC O-16:1 46744 27566 39063 13366 9181 22338 35383 35766 18957 42054 44883 54140 63174 32416 255512 31907 33732 40700 45495 24177 15478 49908 46906 68754 42305 109050 46968 30858 61031 69288 102612 45956 31667 26954 72829 27096 30124 49633 42031 13793 23617 65874 131047 44362 48805 24232 51226 76874 75193 42699 107326 43234 37872 22424 36214 82867 38909 40538 71359 57853 36902 61485 128844 39497 97951 64689 40403 32004 62939 32318 39982 74750 46307 17349 23772 11050 31525 21545 70208 33273 68996 21758 36506 20721 14799 57057 47925 34569 33860 LPC P-18:0 or LPC O-18:1 74356 65141 101153 41420 53741 160359 77873 181828 88875 95426 101743 112283 143126 85452 396605 134249 126934 139412 110699 44880 52874 131032 132837 125653 84014 175980 162804 47074 161247 132937 213772 76661 88842 75337 146162 76459 86153 86045 92777 44152 58633 124901 165949 129893 108952 122834 156739 142859 244326 74804 259975 75934 56367 110624 102673 98527 88021 97356 183956 181007 100848 158085 203986 98926 160718 112405 74153 98258 191673 218425 112056 137797 91765 71437 60808 34733 92061 57438 144081 77772 130017 91741 137157 42468 28898 116214 95144 84140 154077 LPC(P-18:0)/LPC(O-18:1)_B 12843 6524 8200 3909 3128 9224 11837 9342 3702 11457 9519 12611 12551 5996 52264 8080 8474 10443 14165 6437 3249 10725 10178 20920 13081 33815 11873 8619 14922 18568 35253 13674 10879 8996 23054 6554 5690 13371 10731 1994 5156 18226 53333 14346 16906 8742 11895 17097 22360 14330 29991 11101 11109 4391 7869 19329 8658 9980 23940 11956 10881 18381 36598 11820 24690 17633 13139 5827 12349 5150 6817 21220 16249 4193 3740 2048 8151 4635 15153 7858 17778 6653 8398 5211 2781 12934 10539 9147 4305 LPE 16:0 306457 129851 167462 65139 57185 119110 190952 83369 119020 172536 188153 202407 223169 76558 259882 172814 123043 136498 391050 146323 157745 214432 111853 150366 137811 179044 145050 201928 158667 186836 168593 133924 79006 93880 191958 144368 97500 167596 162725 95453 315489 212517 303768 199544 344673 247664 115286 257497 73900 149570 148654 129877 167917 54537 98660 325980 157226 121322 147139 170504 145217 169920 349290 128125 287056 180589 200282 332534 212807 165316 253617 235333 112521 98152 158588 81343 40257 185004 157487 165483 105373 176700 218066 52475 92470 456395 201614 211758 114332 LPE 16:1 28230 3491 4711 803 249 2038 12933 1145 3770 6030 7771 6093 9692 1318 8084 2532 2998 3690 77292 6847 4578 5038 1496 4485 2582 2359 24417 823 10756 813 517 466 6228 602 257 621 6944 1291 25481 2389 37180 13828 49045 8362 764 9220 667 10906 17106 13202 2277 26514 2177 1488 4481 362 5493 8118 16642 6110 3511 22518 13462 4862 382 8014 3947 636 682 1836 668 16913 6300 4878 421 4582 3512 16027 7249 5482 LPE 17:0 5049 1388 2571 90 2390 4149 110 659 3130 3714 6311 6522 1354 7441 1890 2310 2373 10045 4371 1496 5096 1817 4782 3567 6436 2632 4643 3373 6391 3523 5089 2164 1429 6372 3209 838 2422 3879 1292 4814 3771 5769 4183 3601 3549 1898 5442 1336 3693 2676 932 3837 896 1727 4282 2200 3109 3746 2938 2337 3213 6165 2347 6747 3777 2543 4648 4730 1302 4783 5257 3457 1834 1903 145 871 2773 4077 1214 2818 4807 3543 1065 261 7867 4296 2833 1615 LPE 18:0 361391 231959 260274 109858 102539 259471 250783 139270 169117 301670 206484 258029 296454 107697 523175 261566 167859 224927 411347 208953 239675 323871 155401 217519 207163 298080 277238 227327 207081 304406 231657 290024 137057 137329 354759 221589 131721 309013 259624 149013 405948 264081 335663 240850 522286 263301 207212 307581 156697 305362 273874 198197 218808 111774 180293 517097 241882 171161 241814 211344 170517 237008 430519 204625 372143 269602 275991 434469 323260 244157 342209 363053 164987 155140 199033 101568 68637 263774 242769 212570 196675 452240 284184 79296 111912 612341 287733 280699 184949 LPE 18:1 329185 170368 202723 80397 63089 116559 345889 70791 126216 218368 196948 336125 306054 83209 422312 162497 127371 118108 567093 257158 230060 323138 132616 296749 376171 227101 109086 278327 383176 234006 139352 268345 185631 389791 430161 123687 139573 301472 121743 101987 417762 245941 444401 487245 557040 211237 113617 171057 106362 412934 247641 188670 329580 45496 136276 564579 216863 140060 244494 215144 452925 181063 352109 384472 345440 380120 355745 450265 457989 181873 202486 334012 254644 140340 208339 135546 66134 399349 166894 328827 88116 327140 393116 53055 242523 520169 320902 268142 87369 LPE 18:2 952526 298961 423989 130166 83108 143670 558317 167216 287680 770311 353429 733876 637455 225499 595455 333982 347840 320606 1112716 927937 262259 932523 256193 730904 804648 244171 139754 732076 854784 515535 138776 520372 358664 681958 567266 213317 194125 536484 267025 155117 745182 365419 726070 771382 1184164 164447 239641 389430 210402 783740 504550 525453 697827 58362 195542 940437 229488 248122 533892 296635 716372 532288 764302 451103 815676 730812 913022 570347 1048850 184363 304970 634902 408361 153928 171605 205544 135888 513403 401839 432518 108650 576114 603213 206545 624390 586278 694631 271141 172452 LPE 18:3 47923 14601 19583 5702 4771 11301 29046 7974 15663 30745 23752 36673 32183 7807 30787 16295 12423 14313 83562 21513 16803 56216 11644 31746 29395 20553 10646 43659 16744 20704 12045 6740 14788 14479 32331 12116 7328 21131 19805 8742 53836 33947 60624 50689 85651 29498 11860 42134 16319 37295 28585 32831 56179 6582 10483 56060 9234 12571 36062 11817 28552 32367 50128 38448 59421 22576 46519 36559 30936 9304 26479 28644 17792 9182 17881 4502 2826 40866 24439 18681 3707 18354 49543 6687 19824 58858 33282 25522 8933 LPE 20:0 223693 182428 252449 61770 65277 142494 248895 138657 84984 185351 215030 330372 394232 121825 797134 166592 201553 245163 325809 196281 115969 243834 190466 300922 201885 443103 117212 135312 288652 490764 300375 192396 196832 114478 324471 219323 129043 175532 276342 82687 122214 339370 338699 297023 202981 116570 220086 318050 209373 167015 365748 125622 174162 120400 188223 180649 269279 185405 180201 250089 124596 293324 373328 148124 321539 282276 154003 146064 264967 83490 216446 336847 271653 123762 82801 48553 161784 115878 320720 93532 242680 78779 162070 102186 34699 407400 259637 190504 123808 LPE 20:3 65430 33923 33589 4185 967 19314 36790 6120 34698 46645 29697 43109 46013 10062 53430 18390 22560 30815 118620 43439 31973 62593 16407 50052 45611 40844 21299 56270 31050 43113 16944 23789 18604 25599 39650 21534 11651 29760 31311 17359 55126 33256 73618 49018 65368 23803 19643 37142 19693 52499 22221 40617 45407 9381 18168 66808 21000 21120 22035 19236 31386 34490 66710 26375 47924 33718 49012 44956 49505 16765 43024 30751 19942 19504 18954 9938 8261 51174 39324 29022 15115 32209 77562 15043 14596 74651 41651 31458 15184 LPE P-18:0 or LPE O-18:1 41124 25706 29812 26438 12396 131066 32949 42029 16250 53634 24986 32922 34418 29216 274113 26697 23344 42202 43338 24386 21196 27353 21611 55735 38884 75120 58790 39851 39513 58907 76771 35681 33873 20938 57616 16011 18074 43010 26385 22014 16777 41475 100101 55220 70288 55633 65194 47306 93157 153745 80300 39322 29690 37922 45984 76496 20052 53608 74328 41330 29818 57590 116396 57073 92122 44386 46506 50747 34697 29544 75594 65908 43861 16134 25118 5318 26724 29896 60548 28260 46541 167676 28446 21383 12594 45492 38888 24451 35068 Lys-Gly 35 29 17 183 2670 17 53 18 123 880 33 39 33 14 37 66 68 44 48 53 51 10 39 49 69 44 41 59 68 52 122 46 46 27 74 14 68 68 66 36 64 52 32 57 72 33 37 40 61 53 48 40 54 18 53 46 69 99 82 76 73 42 49 41 47 74 37 77 51 17 30 16 100 37 70 52 47 66 111 Mesalamine 692 221 2501 13 22 335 30 60 35 22 33195 3784 9382 19 6 322171 48794 155577 108148 9 5355 2924 75 5 204 52 341 728 20 1 1220 2 1437 1521 1 2 305 1 7 66 6 1517 196 390 47 2 6446 36 2 19 8 12 445 17 2 4 871 242 2 1 1 8 1 1 1 1 1 2074 1 Methionine 67367 55746 69976 43256 54183 73035 50865 40394 43468 52226 47055 75613 47184 47528 99073 36623 46979 65378 58884 95172 56867 35215 42138 50886 105852 13165 29926 44588 67401 70180 35605 28274 39361 49485 85563 26986 56367 74866 32361 43699 55005 40732 61209 75493 76261 41500 26803 56026 29561 82098 72483 49741 28321 32827 44000 54920 36152 20719 88469 30462 43537 56937 96106 88105 50560 36789 102583 38847 82046 93524 47136 54961 47257 32282 66504 38135 22020 47418 30787 56127 27366 58742 211295 46967 103513 41998 38457 43605 64755 Methionine sulfoxide 7662 3415 9074 4181 2632 6551 4742 6318 3365 4202 2864 7639 5649 6637 11454 3847 2526 3557 3953 9459 6163 2990 2999 4321 9188 2460 26874 13107 8248 9373 9026 6808 3498 7854 12806 1468 2293 6984 2272 2242 3968 4942 8552 6033 5565 5928 4431 4022 6281 6852 6441 4487 3366 1188 3927 5366 2513 3113 25646 4637 4975 3397 7546 6381 10700 3376 9607 4651 7154 4980 2693 5556 4666 2285 3697 1443 777 4243 3646 3817 3032 5675 13177 3090 7828 1016 6244 2979 56940 Methylguanidine 155368 245469 206887 186222 131062 206380 149912 436113 190274 243683 220576 147589 164388 181938 196321 197129 305095 192125 148658 158314 170351 201822 320210 161734 313908 267725 456176 135470 128369 129554 191232 272331 92116 88508 254641 152290 236744 179820 127348 104342 214135 226939 149232 83197 135859 296523 190651 250951 252431 148459 419236 282923 124504 192170 228470 133630 232174 134238 114503 178043 141589 178546 340018 135098 228580 239742 143573 217437 175421 393132 490524 382075 256134 180824 320496 172359 219328 200946 271386 154905 396232 227002 258957 150795 118947 258214 198753 299322 395229 Methylimidazoleacetic acid 2840 5593 2923 1660 1160 1657 4390 3242 1417 1832 15985 6511 6689 7796 2260 2534 3409 2635 4611 4049 1339 1266 9329 9829 7297 2618 2190 3392 1587 2747 5990 1851 3615 1675 5509 2332 2703 10152 4457 1831 5337 2060 8068 2595 3000 2562 5399 6103 13556 5340 6401 5868 1706 2455 7984 10391 2358 2284 5352 4591 4424 2111 12058 8641 5330 7362 10051 4236 5821 3052 3915 8280 3146 2999 1503 1923 3639 2328 2595 4270 2540 2738 2492 6166 2415 3795 8357 2410 2769 Monoethylglycinexylidide 24244 253754 183974 216456 620 205051 245739 10 33 5 7 72 178646 315590 69498 226095 145 9 7 19 8 6 11 10 18 15 386768 5403 41 11 342 255515 140649 215493 61972 350 82730 157589 368073 21260 myristoleate 2383 3549 2678 2104 1961 2108 3395 2055 2241 1861 2225 1739 1881 2396 2179 2626 2754 2542 2154 1950 1434 2517 2694 2390 2353 865 1212 677 1053 615 619 751 742 873 1048 975 1072 979 1023 834 802 931 1018 876 1114 1118 1259 1087 1256 1099 1076 1434 1154 1249 1509 1166 1191 1592 1306 1310 1494 1120 1281 1229 1172 1521 1192 1264 1468 1486 1085 1381 1362 1399 606 859 1602 993 1375 1702 870 984 1389 992 1382 1321 1537 1085 1069 N(6),N(6)-Dimethyl-lysine 15709 14708 13165 11011 20299 27461 23131 22390 13985 17166 21760 20996 18448 15635 26518 15718 16829 14339 17006 18477 13335 15760 23601 17915 20524 18823 15202 15724 29561 24724 20002 20561 16388 24116 20359 36649 21236 24353 21356 19461 38833 32993 16682 13095 25937 22959 25672 21830 44421 17454 18340 17308 13602 18623 19532 23422 16380 32228 32372 19112 36550 26746 40044 15288 27055 12127 33239 42747 23217 19782 17023 14613 14714 10373 12263 11817 31705 20997 20582 36800 14823 21447 18029 13698 19407 37132 37056 29061 17208 N(6)-Methyllysine 29735 23277 25991 25288 49187 73965 85758 43022 26142 37201 49679 49316 45108 41525 44956 35965 45705 47278 52449 51828 18677 25407 53348 37320 42269 35762 34445 38345 214680 119797 46148 94432 55262 95610 39398 137332 36946 46304 44377 49905 82809 150829 33563 14837 37913 18414 102787 42937 103205 39829 24451 33409 20107 30515 35194 35950 20266 116801 64069 43665 125875 70960 121287 14923 34348 16599 134911 207912 43356 54168 28518 16914 32833 9862 23804 35181 76337 64347 30384 191674 18206 25748 21808 30928 35753 177174 152396 158696 24364 N1,N12-Diacetylspermine 10880 3586 19361 15263 28049 11966 1497 216522 121523 9619 8582 1677 7930 1492 102104 30347 43274 19303 5719 728 6017 1829 13187 2549 1652 41582 271778 1934 7995 68859 40073 21653 2448 1729 6404 15659 10699 4267 13533 5812 10484 5580 19595 6128 6408 1238 104933 3080 170464 1812 26617 1485 1630 31139 21740 6233 18125 68363 107170 4189 2755 2561 60773 9615 8607 2311 4048 15150 98305 602720 5938 49991 3544 9320 5089 11613 10725 5173 15198 6440 26110 9402 11643 2871 11942 28384 3363 16656 300062 N1-Acetylspermidine 45006 46071 45243 89298 179774 79271 38276 144959 68332 77625 81086 40586 39324 31194 387537 57881 55340 48687 52625 45730 91044 49357 100285 67112 52248 33904 220904 43451 69192 37111 53460 38273 64362 32288 46670 68596 66315 43451 45727 168064 128168 28170 44643 51001 63948 24298 64290 27107 71056 37744 54893 68515 43383 84847 34877 37511 48551 88672 122584 37677 41781 41732 64177 57208 104072 38525 41956 148104 99555 441175 40807 38219 44397 72220 82103 59609 52246 50831 31506 68360 57655 54211 89503 64323 79817 79668 37264 40101 216816 N1-Methyl-2-pyridone-5-carboxamide 37949 82706 46550 21680 14566 36041 40737 80524 5608 34279 40414 47042 37338 90112 15949 18362 26576 60506 38814 58239 51099 19652 51492 40331 67465 27525 29844 54758 28770 30076 31882 30547 44776 23325 135684 15486 64036 50040 22922 27436 42756 26579 64912 21649 34038 93867 33602 36291 87170 46433 90614 103229 39298 48586 43000 82843 46851 5568 28103 21810 30478 27632 80080 22359 48801 51109 78730 46319 23274 37349 70007 63136 20656 38133 64273 20349 70104 29266 83211 23757 65143 8022 65685 40635 20315 59032 104958 15782 35855 N2,N2-Dimethylguanosine 15380 19372 15773 19284 36567 19205 15473 30253 14365 20753 16117 16325 17207 14216 18340 18427 19712 16344 17896 16157 25814 15441 21206 14193 12551 17677 33828 11521 18065 14229 13425 10799 15564 11999 17101 18283 24232 12213 13731 21459 35215 12739 13635 11811 17512 9230 16801 22482 21904 7469 19745 15350 13592 23064 15583 16452 20267 15410 20610 11697 14998 16966 16305 11343 18668 14294 14580 28786 21247 38128 33028 15515 13440 23518 22276 20414 22597 21328 15621 18830 23430 8675 23261 18150 21725 27423 14627 22538 30818 N6-Acetyllysine 4983 4751 4575 3052 4848 7509 4776 3786 4822 3350 4770 4625 4076 3747 4098 3100 4293 3771 3650 4439 4701 3558 5704 4459 5362 3403 3834 4188 4421 3566 4539 3946 3297 5214 8317 2723 3648 5520 3857 3270 4533 5335 4231 3868 6258 3498 2841 5816 3766 4094 8084 5335 2861 4104 3935 4458 3870 2391 3787 3754 5399 3726 4976 3599 6023 4259 5013 4923 4365 4303 4702 4730 4454 4152 3172 3204 4015 3303 3653 3791 5005 4362 6083 3470 5598 4170 4421 3199 4465 N-6-Trimethyllysine 67553 62480 64502 55326 75152 94927 56860 74172 91040 105943 102005 104532 112015 75612 113558 72186 84405 91057 102801 84509 65498 81164 91417 140721 110626 153812 65177 50255 69199 78582 142312 67528 38284 63189 120453 64415 54905 90777 59303 60319 83641 88800 96470 64372 86645 139003 87215 135637 145948 103941 124369 82457 46005 67009 90483 80813 94327 58469 100951 58938 81371 82340 146620 109590 169364 112247 119342 76165 81689 131901 68015 109861 79587 64887 120336 59274 48363 58674 71910 55298 81666 52287 62805 57631 61753 71887 65202 61472 101037 N-acetyl-5-Aminosalicylic acid 419624 222978 659755 393 349 3086 779 8 45 33 1374 1083809 825353 323334 163556 40 263 2645310 1106977 897202 164 1655325 92 470097 137748 1351322 953 6780 454191 458650 1161746 580691 3666 4085 2623 1335 5541 919415 2183 362 2814 760997 966901 6395 8463 194252 1075139 21857 371773 75196 163177 442534 186588 1309 722547 1059879 7556 25144 1573 1362250 54396 4397 1028955 2900 1960 350307 206709 2300 120764 8751 23929 1222686 468232 19615 817 2410 4097 7798 828772 10593 3384 2102 9599 1281 7115 5263 1062549 2565 399 N-Acetylarginine 1542 1955 1623 57 118 1423 2772 1542 723 1591 1413 2440 2634 3204 2499 1775 1478 2456 1814 2382 700 3181 2430 2746 3894 2059 989 1448 3638 1045 2533 2050 1590 2299 1624 938 1743 1801 1566 603 1430 3701 1787 3023 2962 529 1755 2635 1982 1360 2403 1882 1311 990 1395 1486 3795 1037 2414 2613 2743 2947 2961 3147 2777 3487 1610 1202 1679 1096 1522 3664 1590 1495 1424 891 1921 1537 2092 2748 1123 1660 3522 1333 1742 1628 1948 1682 1550 N-Acetylaspartic acid 623 604 609 441 259 431 243 618 409 482 580 405 518 422 584 445 568 319 485 688 618 511 710 335 418 492 375 359 380 459 436 396 480 356 428 658 548 452 457 391 436 435 596 293 577 581 440 329 571 380 238 489 394 602 531 780 599 791 782 497 458 618 527 511 446 455 791 368 584 893 434 525 547 651 538 241 753 393 547 531 495 430 241 599 414 402 490 701 349 N-Acetyl-D-galactosamine 10281 19658 15897 18167 12520 11569 6775 20958 7005 8333 3875 9320 8929 5836 10881 6890 12067 9018 8550 9542 15628 8530 8087 6405 9057 8382 29250 3739 11075 12408 11237 8252 8651 12698 9276 4771 7258 5604 5059 4905 6585 4987 3767 7530 7998 13376 10891 6018 9362 8086 12698 5553 3845 21177 15813 6603 7358 7205 13192 5833 8669 6300 7008 4924 5663 6721 7468 9919 8237 16519 9489 9044 6214 9040 10505 2851 6638 3293 9144 8556 7305 3946 7286 3266 9196 11160 6099 6348 11759 N-Acetylglutamic acid 688 723 846 535 720 532 1167 786 927 732 370 890 612 1551 3700 1245 776 492 637 1782 690 680 598 404 762 541 537 760 580 894 749 575 752 860 1032 603 592 908 426 374 627 909 807 1452 1690 740 701 611 846 837 1213 661 508 737 1657 1153 505 1569 1025 608 860 637 907 1093 642 490 1950 622 1133 1023 611 807 1077 746 661 340 1040 254 549 399 600 867 444 483 1763 762 771 425 367 N-Acetylhistidine 19175 17275 24912 7253 6883 10875 10431 16429 6252 15945 11135 16108 17801 18183 16459 13701 13178 15163 13656 12189 9012 16309 20316 19135 19675 12045 16995 12043 16024 13490 9381 14223 12240 13647 12230 12557 7544 18365 15554 4886 12981 22703 13896 13147 34723 3978 11444 12294 14091 7333 23644 31560 7390 6194 8043 9790 13915 5293 16477 15017 16801 16739 22329 11550 9855 15440 11812 8030 8636 3405 13109 16963 17625 8445 7330 4818 14216 7411 8937 13955 8887 6146 11389 12413 13396 20841 15158 9366 6480 N-Acetylisoputreanine 21584 34300 26806 36588 30292 238921 21124 107442 17408 44075 36353 27067 25062 30198 39119 49435 37624 33001 30662 25935 53121 24677 39953 24319 15153 32136 60269 18265 69415 32559 38449 30963 28322 22353 14102 50710 60369 35756 45880 62852 91549 26296 17834 15385 23086 274937 52485 14678 55762 15544 31571 23745 15874 45952 30792 23361 37694 53236 34723 41766 31913 18447 21346 14405 32569 25920 13674 78645 44166 87506 24651 28158 24295 38500 47740 44539 28465 29919 30746 65247 47704 26258 37256 40854 35115 44775 24276 32845 87257 N-Acetylleucine 19 9 11 23 7 18 13 33 44 63 20 17 36 28 9 117 20 45 21 42 13 21 8 12 11 10 8 8 15 12 8 12 8 8 9 7 8 10 10 8 37 129 10 13 9 12 9 13 9 11 18 16 10 9 9 9 12 22 10 11 9 13 12 14 14 13 15 12 11 13 6 9 10 8 14 13 14 12 216 12 13 9 8 8 N-Acetylornithine 11600 10067 12952 3070 607 1844 2907 6965 4536 4791 6521 6813 6239 7873 9772 6363 8494 5743 9815 11194 4328 26011 50292 31007 24911 6887 4193 7503 5765 9734 4450 7024 2170 5835 11257 5367 2547 8540 7560 2940 7944 2627 4185 782 5910 2834 3834 6749 9422 8223 8019 6197 11301 1402 2603 1374 1163 3895 1390 4199 6161 2860 6049 2342 11604 3830 4854 10200 15161 2234 11956 3144 7694 512 3697 1576 1419 2137 10949 2590 5678 9392 2209 6409 3364 8529 6792 2404 1823 N-Acetylputrescine 5449 3719 4733 3766 10148 3507 3856 6180 4479 3623 3399 3521 3653 4305 3829 3655 3842 2775 4708 3494 6653 3090 4817 2267 3164 2734 4433 3611 5635 3820 2095 3543 3679 2905 5439 3658 5025 3786 3718 3228 4432 3138 6351 3367 4009 1693 4992 5960 4980 2685 5970 5342 5688 4517 4112 4954 2971 3515 8052 2920 3895 4938 4733 2974 9851 3282 6315 7006 4950 7016 9942 2863 3679 4194 3429 4569 6187 4532 2947 4386 5432 3547 5474 3806 6824 4843 3225 4169 4631 Nicotinic acid 799 2354 770 1099 741 829 4812 1296 794 580 1306 1648 691 1470 623 1662 796 1537 1382 4517 28000 1141 1173 779 44951 661 517 53143 1506 780 617 1946 705 956 968 583 1533 1207 719 23060 2047 916 906 782 790 20750 888 743 687 17010 1043 11145 4070 660 1008 1683 736 751 785 1548 17092 1197 660 3104 912 1654 1797 1091 891 1071 2026 911 1452 5129 3681 7934 1121 6041 714 2549 890 3137 1223 28552 16011 917 1144 1154 752 N-Lauroylglycine 4914 5440 4649 5425 3375 3700 3679 5828 4676 4624 5336 3425 4175 3142 4579 4657 4180 4108 5079 4694 3838 4505 2978 3378 2416 4514 6628 2943 4099 4861 4623 10361 4127 3221 5278 4462 3995 4443 2564 2270 3554 3935 3647 2486 4791 4047 5318 4174 3883 1657 4458 2223 3719 4898 5455 9361 4575 2409 3301 2727 3283 3786 4202 5582 3565 3514 5735 4496 5051 6145 8119 6624 4134 4686 7278 2491 5700 4386 5091 7534 6635 5490 7341 2405 2625 7285 4082 3794 6812 N-methylhistamine 329451 629850 280256 396002 415874 666937 297272 856790 140839 600088 539998 413073 350400 342124 391122 585906 573506 433800 470662 405889 315340 231587 586547 518676 292328 915180 1806254 600857 512514 537745 519240 497107 511894 415696 551380 482513 906266 725615 480514 664389 402337 229969 745135 341265 822131 515225 634074 612322 820523 798497 579670 463204 422357 522671 232177 374313 359301 382918 1706739 387060 305448 350806 257534 580977 556642 333248 249368 521056 511275 1119207 1116144 550828 333203 473398 483255 214337 531943 346420 502299 385456 831508 1131915 1041132 301703 725837 947857 627075 182539 852013 N-Methyl-proline 17972 24308 91620 2861 2103 4369 6328 21374 4695 30197 126024 191860 104812 59785 90172 12557 31611 156024 73860 123272 17577 30881 17179 42999 257638 55821 8262 1861182 217386 53561 25256 66352 83319 131546 48305 8422 14964 19123 7117 2011 26009 5677 10172 160443 27173 15383 16263 24409 39125 68696 17012 8267 19528 4093 16035 34131 6139 33836 15239 23605 30570 27920 34158 1162430 15754 154034 24448 50948 16564 6847 13447 34277 136583 14429 2005 8956 19556 10271 210292 28645 41938 706586 6099 65782 22688 18622 27351 4468 4009 O-ethyl-homoserine 7342 7117 6947 4126 2848 4725 5490 5229 6492 6289 6654 6732 7545 4220 5651 3959 5119 5045 4787 7022 7343 6212 5781 5671 6238 4916 5458 5237 4680 6649 3554 5016 3367 9017 5137 4262 4197 6354 5149 2747 5838 4059 5947 3592 4821 3684 6444 5648 6554 5178 5321 5059 3906 4182 4905 4952 3787 6390 4062 3594 9593 4740 5375 4049 3895 3998 7085 4697 5925 6154 6097 3993 7295 3932 4465 3487 4076 4036 5245 3874 5527 5331 4740 6228 4763 6566 4750 3110 3723 Oleoyl-EA 35041 34571 19803 46274 20020 23901 15333 18755 19490 43167 22331 16777 22827 17156 16418 24251 15342 20845 16286 44514 53338 39069 18358 15745 5228 19615 62268 10222 29656 23186 31272 39149 28116 17904 38989 23074 23515 35283 16792 14400 29993 33750 13889 17921 28771 32140 35887 21740 28653 9045 23831 14313 23249 30186 23663 38110 26116 11887 13392 14905 14632 25689 24047 33017 19434 24709 24701 26591 22076 39947 47086 46455 21683 34187 20413 12371 20116 27465 24524 26810 38920 49360 33589 11352 17647 31632 26719 26212 31285 Ornithine 191309 128364 201729 79838 47436 165340 100405 113263 72081 136548 104076 161017 174430 138533 333570 102539 166188 229649 190165 164803 86421 210872 171454 190571 73852 187982 76068 38889 177670 146608 154507 54793 89981 196927 196759 106781 103599 197905 171219 38103 80593 218519 231199 139644 216422 108804 163581 158153 154116 61022 209106 75214 73239 84807 142496 130097 182269 68810 351963 189001 124422 157653 261973 96313 210956 133077 183884 90141 182801 102644 113437 190151 188862 61106 165334 31159 68490 51612 106161 84144 72071 46484 264109 57858 53939 108262 143077 99007 139426 Palmitoyl-EA 134559 20439 11333 5701 12234 12220 18538 46246 8170 29730 25333 13705 70988 14010 60229 6183 7757 27975 46349 105830 67355 7808 12001 13072 2622 6113 109932 46980 18159 19416 33173 5689 154554 16565 4239 46262 6306 18419 77793 5329 157922 13432 39614 7331 60946 10050 12828 24535 25372 16194 18317 8166 22590 57174 33960 38055 46843 17576 29058 10613 9662 53073 57071 16188 119925 9286 26285 81004 17126 45716 22765 35412 52563 176125 39387 33154 6322 3014 51478 23263 11381 5412 36763 3326 122094 8488 5669 5732 9832 Pantothenic acid 117309 180863 135367 172942 211713 458109 265064 184924 80589 179120 116941 147464 135721 465045 520730 205983 200263 119815 130818 127717 238456 117250 121591 95683 104457 199155 169554 107771 129867 166982 334550 198390 103746 119890 206049 202972 241320 127823 68397 132860 271005 140903 105690 152497 238534 44703 171152 195998 231485 140826 384232 85477 161611 301644 109287 130004 94261 84626 80440 206308 88216 130808 199362 115736 102035 103681 114504 139764 128830 242999 380616 121879 126252 135226 423616 90994 130115 134633 138693 106439 299881 177980 45890 82268 158893 148016 105755 84082 116104 PC 32:0 1486393 1030368 930232 986671 1390966 2675969 1494683 1010241 1426133 1152972 990705 994996 1116337 880192 1224562 805731 832340 989977 1276404 1057540 1094799 834381 773587 889798 862118 1150016 1377869 1679410 1100057 1035551 1307737 747585 998254 1018043 1053157 797123 1069552 1046212 1031390 1245002 1122130 991867 1312397 1265500 1249648 2276869 999130 1325001 1123058 1735647 1020243 1159651 1165105 1163911 815355 1292151 813728 949454 1017774 1135935 1206641 1266184 1532099 1162833 1139687 932013 1186752 1171144 1250520 1313363 1284077 909681 979492 1057439 1066916 980232 688391 966471 1020624 1108932 1093311 1640620 787127 910298 1098897 1090764 990409 1212499 1082997 PC 34:2 11887 367 2304 1269 1793 1053 3763 640 1696 1925 1810 2205 7891 547 1429 1875 2402 3479 598 4920 1620 2452 683 5235 1543 5356 1491 4293 3049 23900 5360 1786 11842 15580 14392 9127 6681 13847 8559 3265 12023 23850 2910 15492 1793 6864 8882 2275 13317 3386 1944 1306 1264 940 1200 PC 34:3 2331875 1298187 1221742 574876 807912 921001 1511710 652270 1412385 1057183 1036275 1065760 1021883 730566 1056995 707388 654948 843711 1633061 1123332 923368 1495883 521116 939382 933130 1230794 813685 1377339 738819 1438513 628203 968501 1032444 885244 1659538 702625 570598 863727 990931 624663 1095032 971802 1415639 1404677 1570217 707357 1018880 1340218 1216897 1172334 987902 1676786 1107596 614900 623618 1493820 711723 717498 1244451 659469 1064151 1342415 1380738 1280478 1416570 813805 1568117 883456 971499 570862 1075784 853139 754056 966663 501209 710135 1083025 882142 873066 873345 1001727 1029212 908485 694188 859223 1129519 1041610 1025144 614306 PC 36:2 226886422 206091693 210506557 133393498 147043430 177831137 186404438 155964031 176633799 200730828 126742021 197581897 159780766 173126388 202174645 168936164 151595643 168802623 180601189 244331309 153637636 192692641 114351854 167037723 183529918 144648985 190380468 171856127 204339733 192964484 130700881 209349926 198589707 230499850 199913988 161852119 120695413 214907938 180533862 108930728 192585789 173261331 156759018 203823078 205338574 150778306 188899969 162172432 185853395 166707260 211847617 191076096 144044549 154765163 186632417 160335677 119827523 160913330 175259303 182791167 207605489 166016231 163016147 187407967 163770345 190360744 181791089 154332976 190578492 125986749 122431065 175146513 173182432 176888751 93442907 166269380 148978866 120325127 161243375 155016262 129727102 216836669 145986177 161985998 178788090 146262562 167900946 146333520 158221970 PC O-18:0 (C16-PAF) 3233801 2959228 4227621 917264 1165486 2159135 3148697 2664885 2018728 2905789 2185821 3443201 4648607 2199689 12735426 3095539 3063091 3761647 3945077 2362901 1784080 4117972 2240062 3577114 2930591 4286533 3569088 1797994 4261115 4705097 3423976 3465115 2685552 2429799 4386194 2454406 1791080 3872945 3463022 999856 2193795 4607613 4067600 3229065 5318770 2425018 3949168 3434881 3906033 2167410 5595558 2772061 2063339 2034250 3748430 4701457 3180727 2281085 3050754 3933358 2627812 3374968 5712414 2597858 3858466 4348022 3540162 2659149 4506848 2217570 2636480 5155375 3336448 2159396 1213842 1063161 2036211 1724874 4501714 1992950 3216880 2106098 3931046 1376415 1015481 3882014 3426899 2893495 2950461 PC O-32:0 332184 208697 199944 116856 146374 249613 202395 134423 225253 151572 215975 209458 194810 179074 250057 116646 145782 195997 243404 194098 152451 126015 191437 184904 145216 213282 222997 198378 180067 194967 177809 133843 147322 177386 259900 101509 163352 168384 160341 134961 173710 186855 237854 244145 197752 215148 186814 287312 322028 244946 255838 269240 136919 163827 148006 167580 139158 103372 188133 222246 210904 255613 261789 175484 214171 180942 208906 194484 197227 193067 178279 145597 147422 150135 109306 93994 165119 102850 162864 166624 142791 246737 112571 123015 153932 153210 163475 140469 115296 PC P-32:0 or PC O-32:1 183354 117722 99815 93228 79187 128178 121575 80419 103565 90484 158057 139545 128561 126753 143949 78154 78312 95399 112321 108696 95826 79337 126744 124949 102323 137234 102380 108982 106340 121636 151684 93884 79622 104474 154820 60561 104604 101125 105324 93537 103987 128331 158167 162046 108425 134601 95846 198650 196039 136745 179486 146150 87383 82271 90180 100191 103078 84644 139873 163077 122883 133467 161820 98973 165748 125355 105333 118380 96741 90550 100830 101338 98301 81362 82827 63859 116366 63441 104689 125026 111676 93089 60116 85477 98116 95464 116669 85357 63733 PC P-34:0 or PC O-34:1 319367 280673 254990 262305 314934 458936 252144 302149 251572 199415 394338 342767 294003 368262 376482 303554 279281 290785 265544 240344 294994 263528 369380 329513 308185 283083 355438 244708 341331 242198 338826 227565 291793 354674 312407 221252 299350 286322 279824 253010 267036 281888 355098 382789 203235 413406 305889 288672 484532 325756 396044 295908 214514 305859 236216 190756 213119 277849 413830 458732 456518 319771 303792 316361 252772 272764 224621 272840 314182 373489 266573 225417 277488 306803 250240 240704 327845 214189 269968 333594 307817 346813 286352 290899 272156 263996 256892 261238 266881 PC P-34:1 or PC O-34:2 663129 380029 403691 221791 244607 409915 449053 333123 339336 471466 416006 479450 412924 538129 814477 317027 369607 478193 572170 468912 223058 323493 432499 715199 542329 495857 317030 440057 379389 466816 567150 381088 415425 439593 667693 235658 243789 476790 343256 168223 277274 546624 1011380 583813 374000 421567 433605 583785 902592 565819 939416 691991 339699 237849 399777 590981 262585 425893 749279 592280 849389 897353 873402 624651 860111 590242 530368 303206 382202 260722 335578 455063 404917 243408 195079 156008 457586 174717 382981 330906 384159 443823 346988 383807 287466 261690 340851 262805 207717 PC P-34:2 or PC O-34:3 781269 443076 375726 369913 325010 413625 487633 312747 290658 416348 375483 483001 296617 598233 859533 390397 268159 309989 584701 469423 244659 431265 419738 645415 488691 733762 428454 477547 490177 663010 682632 495833 476560 409145 722583 345416 300916 571928 456829 180515 291577 545513 1426032 572681 369214 410899 392154 678118 766712 679442 826651 643037 450074 268607 346626 681854 229455 543032 980760 518519 724220 572760 912632 573426 926847 516414 455466 246660 474744 238303 284259 435240 461246 284443 245327 193723 548897 152730 438039 478838 511967 374479 243076 439874 391929 387544 439059 340394 263875 PE 34:2 850526 303204 361523 221796 151552 725213 283832 153283 443654 362711 208382 328833 263999 113488 259129 183731 164117 185977 643309 503873 287441 283474 125070 165056 232644 179942 304378 389769 164618 306477 135170 278522 138153 196262 308738 289118 96527 290085 280415 194421 539156 168175 372216 299809 485112 678356 153992 332829 107290 195223 150603 257829 209381 138523 158622 556402 148311 240707 214185 145355 179351 179079 309292 199812 348231 184948 314608 357775 279669 259053 318506 224315 148293 227975 212453 187571 61072 182441 136426 204874 223635 446843 143583 105358 188331 381589 261615 201092 146616 PE P-34:1 or PE O-34:2 70922 56777 37450 23801 47043 218211 52600 46403 38866 58830 41680 37701 34199 79385 120984 38753 33150 43115 49199 42435 47828 37509 39749 70884 60773 68478 50645 54714 37205 75814 58748 35739 62549 44541 76223 25908 36353 53241 24774 18901 39624 46808 102248 106029 59051 136749 69542 58223 143114 86444 93808 125246 41640 38910 55352 82292 41320 99743 84197 57495 79638 95525 112011 108581 78079 55857 97773 52570 46638 41010 33272 38084 44766 28857 33400 15066 46381 43047 46543 53367 64559 72777 78058 36264 43836 58749 35107 59246 29188 PE P-34:2 or PE O-34:3 200408 114746 120342 20818 23133 84374 145532 53850 55933 138402 64765 104440 86129 241892 342054 59871 53190 129249 148745 189836 28632 87677 75094 217721 153245 141224 74790 139972 102282 203575 124570 94034 182356 117691 204036 41827 36177 168225 69551 12579 31229 128797 297578 246357 143233 69315 200143 208578 428170 193134 212588 327601 108431 43276 158660 287226 40559 224178 244374 134415 199451 258738 355114 282741 321473 156706 256808 32873 121638 26621 55132 107820 140971 40581 15048 14320 118928 24331 119698 59869 85784 102116 36011 116470 125866 42998 103051 48852 22727 PE P-36:2 or PE O-36:3 280809 148447 150057 47401 72539 163752 219334 97164 85782 189682 106531 141222 108569 264297 460458 99261 95293 163520 248680 249824 66969 137691 117006 286589 216266 207008 103697 202262 161218 272143 152887 192909 230016 172246 255724 75516 75329 206989 101361 28318 80000 155514 417193 337290 248164 117169 271340 224630 404091 191925 282967 346721 173660 62649 165812 263076 86865 274361 337788 193648 278346 299222 340925 379519 297275 207777 316606 84111 145641 59477 91512 149452 212997 78940 46607 33081 189046 80329 159582 127303 126606 136631 132288 159076 186149 109004 143397 110352 46210 Phe-Ile 8942 6712 14976 13720 1958 50127 1936 11219 20286 20977 6970 9473 23787 9755 215375 13760 10567 13470 10636 4315 1990 9870 7084 9043 2656 27485 23726 984 9461 19522 21393 28386 3453 4123 8538 7503 13175 3932 7382 1717 5830 6692 19664 2298 6568 43337 21990 9595 11541 2814 17960 1772 2396 6931 25818 9971 18629 8818 16765 5488 2463 6266 25750 3796 11352 7456 5837 17622 14195 31196 113809 31309 3903 3114 53729 1968 8359 4101 19188 9536 32770 3330 13232 1811 1439 14188 9745 3878 45875 Phenylalanine 92618105 114097670 125897683 87744850 151848386 115376734 132414874 105652992 125975609 100616491 100454809 133163888 122692131 97833727 172660143 89465855 110012798 127390730 89114300 120073999 76108107 79913170 93687379 95390120 136216960 135874040 189333771 138303566 148032704 160288973 142933057 120257112 97380454 161845460 214596866 56958880 87780396 158732054 88418567 65234141 90757573 142654216 162595479 159990418 145571179 92201303 121280665 143000041 101507684 142321105 179599548 110465900 83796929 99105025 119565719 130942134 89459059 43093010 130878145 76979477 107404640 102352925 183600205 138638668 99209932 87613626 155693462 63491116 136365542 147569869 106677204 132261230 129689089 54051551 87588376 60295689 86035518 80404415 86469441 71800289 82284181 101990391 219094376 63013407 112657130 96090779 103647533 78123927 151947338 Phenylalanine-d8 [iSTD] 146677 199180 203678 209415 216157 198816 197201 215066 191928 199903 214084 191114 192959 187566 167696 199482 199556 194601 165744 182706 183179 187314 196857 176926 194642 262058 321102 236851 229693 233871 233284 222344 226673 230071 232655 211678 214301 214676 211472 203917 203129 197852 219084 200434 208159 178357 211896 196401 205970 198437 203874 195222 182507 200160 196729 195238 175919 185508 203296 179447 194087 187559 201798 194737 189386 188908 198928 182347 198773 185536 194394 201626 185628 186068 183645 176596 183821 181214 180961 180454 190466 177160 190599 177770 179377 185219 183827 173705 178566 Phe-Phe 35648 38019 10659 118619 1175 202960 2797 4576 9200 69479 16153 36205 57579 50862 1209168 10646 11164 20722 43758 36752 919 19067 9399 54821 1173 15543 18887 1038 8609 13381 25369 17043 2880 25824 5576 3868 55867 5320 12706 1582 12434 4904 37008 2040 15787 78410 12571 5745 19854 5711 10091 11861 1623 8912 69352 6103 10368 5437 16112 9358 4389 15109 32033 2359 30809 6902 6602 48693 13144 24818 627782 60817 3940 2175 382301 2184 4486 11580 11756 4468 12116 2195 34747 2120 10466 15522 27958 4208 96818 Phe-Trp 9929 8409 5275 11255 2948 10059 3987 2445 1897 8953 4785 4499 7293 6787 169824 5613 6104 4925 7922 6626 17324 6737 5809 6266 4129 13603 13496 3724 7836 11018 7052 3398 6778 4741 10929 7333 14267 7301 6337 5991 7768 6184 8391 4944 11078 2183 5332 9754 6776 5023 8164 4969 3813 9046 7267 6636 5466 4259 6838 5380 6874 6961 6915 4950 5789 5174 5332 6138 9648 12398 40818 7108 3153 6447 15344 5319 11828 3451 6481 7373 7156 9190 9364 5126 16783 13199 7981 8709 6761 Pipecolic acid 9114 5293 6827 12253 13845 6171 11897 4586 7256 6351 8376 13106 14074 10828 17103 4109 8389 10125 18477 40092 11749 14231 7852 101946 14472 7855 6266 17002 10865 9546 12328 33351 7467 12836 19782 4811 5185 11014 7257 10473 7644 6319 18523 10320 16200 5510 17411 48316 14464 7950 15165 13208 18865 7312 12811 14269 6797 5875 49603 7482 14556 13749 14126 18330 50716 10108 20282 9975 13062 34456 25889 15914 12187 4887 8566 73026 5440 11527 9073 18760 13936 12788 19793 6838 10203 5993 7740 4914 16443 Piperine 436 172440 199211 591 679 67463 90663 24060 50165 32023 571690 449395 123079 468954 475950 10837 64710 77110 292496 1062794 647 12678 3287 265877 43117 228520 10460 1421562 364322 36728 7150 58627 105100 454744 1866712 6601 17271 588900 418369 2019 22243 25187 1355517 109412 109717 107310 323622 726721 610980 2145734 1022868 1131049 236485 183432 94049 1005869 36428 48542 872645 3915 1496823 1022340 188858 1962514 2226143 17853 85249 54768 41828 8396 49787 100877 288688 6739 5523 22194 116289 13054 240832 1107192 90647 25801 13185 33974 71564 193613 535025 11070 11462 Pro-Ala/Ala-Pro 1574 135 2108 744 3326 73 1928 1970 8292 1513 165 2166 2033 7914 222 1567 1714 1933 614 314 761 120 260 484 364 2731 2435 252 732 1665 5592 75 82 2229 198 331 1848 1322 148 144 264 1421 40 1089 1777 2040 34 1405 409 43 23 927 2290 1127 198 907 320 32 2690 1224 447 255 942 23 478 2066 2102 2898 1704 650 1206 41 665 682 697 372 90 478 4948 1229 1122 270 165 972 2360 Pro-Gly 542 284 544 249 243 384 440 465 454 965 259 487 505 399 1375 444 385 423 538 1323 187 377 304 324 928 229 241 1108 369 342 466 2389 403 474 676 391 459 1355 556 197 247 686 549 363 603 187 695 466 158 368 694 598 254 78 690 346 394 453 414 139 1800 1009 459 407 154 547 651 562 540 660 122 472 695 142 76 404 313 194 273 433 368 2661 975 108 596 339 408 925 346 Proline 2444396 1217075 2207707 855398 694139 1096236 1648569 1142054 916358 1029226 1097150 2207229 1591506 1219816 1791274 987202 1159825 1240395 1511338 2220817 899044 1588440 1390661 1525133 2896911 1500534 1174367 1604761 1974207 1808798 1080030 1480336 1001210 2077624 1922851 799524 1417130 1613702 868155 787931 1115389 1442310 2129108 2135995 1751573 941244 1633090 1635018 1199111 2467407 2109089 1277799 1083048 1020957 1442078 1927642 1036157 1430724 2744631 1449653 1968413 1672084 2166113 1478396 1308485 1288992 2162985 1537351 2235586 1339388 1117909 1789617 2228302 862854 1030496 666886 738702 805823 1512967 1329063 997157 2451308 2423729 1206725 1849481 1159605 1394296 848477 1357273 Proline betaine 116494 323672 1831394 40364 11602 86640 122026 744584 54400 808274 1721898 2119786 1460180 2028809 3140501 719309 2295465 2107900 1480148 1612138 52679 1326820 46622 427292 4768509 1434010 43125 10032341 1068021 221867 117826 61064 97587 1511112 315301 208341 1390430 183478 226218 142764 790891 275184 48926 3489774 463698 928231 137737 179491 760971 2039398 253667 101963 1619341 115011 76926 462652 159877 1872848 23085 1569924 99433 168593 992261 11548613 49821 3690108 335863 5136498 89657 28215 977781 1048569 4346375 129183 706156 65785 100252 1610361 4617748 505567 1726848 9652043 22156 2871252 354220 4125353 813352 162472 16857 Retinol 10213 3952 8893 4545 6291 2233 14675 2312 6277 4857 1954 9145 10440 10201 16143 1804 2760 4015 7323 8053 5284 3834 3201 4735 4164 12912 3034 7799 5183 38165 14316 26607 11542 2231 14354 9116 3108 8804 3091 2798 2538 2792 8431 11733 12874 946 5817 13423 6532 9955 16813 1967 7281 4340 7280 34199 2464 3719 16055 4185 3186 12609 10532 5320 5995 6396 18274 2741 5941 3101 6203 11070 6091 3952 1768 1785 4745 3305 16439 1311 6048 6795 3317 1739 6700 4284 14696 3060 3884 Ribothymidine 864760 990299 894022 637132 452056 305111 929597 4126 353033 293013 737799 845599 818500 805855 742238 546855 590449 652110 908650 750977 749038 1018552 661807 809595 879920 805018 553225 1253953 1699749 936111 647013 1332398 997369 1148794 1091031 772318 856569 1175250 706237 1310658 1189345 1133243 874258 713184 776245 396183 467982 939741 505548 932560 1048101 1049134 752348 541737 679604 561318 654595 239725 96922 583008 807665 785722 503088 734560 735766 880495 928711 734382 549369 305650 579873 671026 535090 865854 613502 708855 566846 567728 622846 640668 543175 316615 809432 656157 916691 755337 756032 476791 140359 Serine 5975 3551 6163 5592 3973 3274 3202 5442 3074 4793 2810 4282 4022 4224 13986 4010 7023 5553 3982 6390 5189 4491 6122 4849 4638 3940 4480 2462 5361 5189 4190 2860 3721 5983 4522 5704 6550 5155 4292 4905 4023 5288 5414 6688 5195 2907 3539 4350 3901 4160 6076 3453 2362 4453 4886 4703 5139 3667 6462 5216 4537 3838 4998 4437 4616 4003 4682 5576 4911 5338 5703 4103 5201 4430 6535 2423 3553 3270 3674 4163 3042 3910 6251 3690 7157 5594 4180 3577 6106 Serotonin 3641 112 678 1075 92 5137 187 66 62 2867 172 27 27 219 1733 56 133 76 351 2467 391 191 355 419 138 122 924 168 858 359 1667 65 142 264 465 182 137 913 138 246 184 222 1156 84 44 227 391 9004 83 12 30 1330 199 741 476 211 968 64 429 499 189 504 93 514 710 336 1147 391 337 457 201 149 87 178 9 4546 9 1654 3679 912 196 181 1806 SM 18:1;O2/14:0 438872 220106 207248 75872 56839 235647 217977 46439 127809 104764 130508 189633 180701 91505 209260 49776 54372 89873 131191 113128 94896 195281 84269 140314 122936 198328 129464 237651 165723 398607 123634 243481 179345 147059 283986 108827 96498 193176 118778 72147 132119 128624 175085 299072 228844 194463 167619 202486 171346 200920 246033 228426 162376 141024 148079 218363 118211 80585 71793 91014 158758 258419 237499 201636 153935 161429 263281 89136 103911 44745 159776 153475 127376 109090 78377 71812 141050 86514 186469 106674 188221 130719 73305 96671 103643 169133 170073 99237 58805 SM 18:1;O2/16:0 4017327 2444962 2647242 2383155 2563228 5128979 2950706 2119914 3030053 3438686 1979569 2211720 1954751 2433861 3355114 1839839 2039486 2788310 2906776 2270493 2317772 2529557 2254174 2381004 2133092 3028806 3303471 3006665 3015310 3245065 3838430 2227578 2575778 2556793 3803387 1686690 2426474 2992290 2366980 2053986 2715002 2569974 2729441 3814413 3201366 2881648 2804035 3348679 3026418 2701353 3583027 3300009 2227076 2477495 2269980 3491332 1762516 1673767 2332637 3440671 2892793 3257635 3754373 3294819 3092152 2397098 3052810 2432476 2849186 2638839 3473728 2027538 2706105 2812566 1828649 2308136 1975374 1733258 2277989 2129845 2906080 3053867 2027813 2266755 2532432 2852998 2284256 2740054 2695373 SM 18:1;O2/16:1 410603 257511 259047 180509 166849 412100 300497 152587 350974 287511 151970 187452 177430 217677 325730 134201 153910 208372 262120 194831 136326 264708 159687 192338 182303 406371 360076 292628 240677 288413 421424 205401 194847 241810 336991 117530 222524 310434 223276 149865 199825 231441 273972 321722 336394 231462 289073 315346 273971 293639 399934 444069 199083 246384 275465 450100 151420 105216 166352 339887 259347 267386 323076 268741 229674 218461 271705 146280 220461 178940 275677 197251 189907 194949 185053 227006 179011 116945 260681 160074 283687 206245 144048 183954 218455 220934 189794 203716 170530 SM 18:1;O2/18:3 3191915 2222719 2390279 2303468 2662119 3561541 2650163 1923737 2617866 2774630 1965515 2091200 1929196 2156275 2739270 1963318 1978757 2285433 2563803 2231144 2513917 2353497 2188677 2209104 2164013 2322908 2547759 2473088 2589025 2441499 2477420 2068377 2276917 2308433 2467591 2066812 2370385 2557534 2315439 2152836 2414693 2358262 2361549 2619986 2374203 2393890 2066104 2377545 2300719 2233566 2329718 2297574 2067820 2076102 2056859 2402137 2027655 2057623 2315589 2500306 2444916 2460629 2604552 2603333 2567843 2258664 2582437 2406556 2575467 2388830 2527579 2172072 2416557 2417500 1959786 2154546 2066953 2076465 2142154 2209960 2231346 2454674 2149412 2285915 2281192 2412390 2218497 2379936 2328777 S-Methylcysteine S-oxide 419 296 308 492 2562 33 186 418 213 340 100 192 204 128 26402 346 133 112 174 115 293 75 160 46 250 88 126 93 87 105 75 295 77 94 117 67 47 93 62 36 100 65 98 91 96 23 115 113 95 63 108 110 122 43 62 131 83 79 150 82 126 132 121 104 137 90 109 105 95 100 87 135 91 114 108 176 86 133 79 219 140 173 172 64 64 80 82 56 146 sn-Glycero-3-phosphocholine 436516 231905 492020 306761 217459 1087791 196396 2344870 804729 616524 186234 206029 430613 138316 4229944 713198 594960 430714 551458 131295 326694 431730 290261 223108 593979 1440525 1540591 243306 533443 1284094 675719 387312 239645 122049 755455 621703 309687 361273 309301 101931 156938 389381 731371 402933 1215717 3650959 1674546 377481 764413 445223 955362 150886 177197 350487 468633 1044253 685060 737900 1876056 320624 108719 335814 2169710 281010 711174 325877 318949 554363 1033530 2697020 797367 1738475 295889 144961 267550 66312 376283 209193 1254699 342562 621845 576339 415062 43864 55079 1058780 421612 250720 1008473 Solanidine 3352 1545 3694 1741 8205 5649 1896 1648 1564 2364 4306 2240 2228 2360 1920 1698 2163 3372 18850 1847 1791 1584 1111 1384 2625 37706 19911 203 3663 1228 7405 1331 873 7711 119 16797 67866 4172 10282 192 114 47832 13466 1151 23607 1421 21398 13251 145 Sphinganine 5106 8510 3753 3923 2287 19594 8035 4671 3425 10863 3616 2528 2313 2351 7638 7394 3674 5770 3361 2432 5076 2302 2468 1913 5895 4612 16720 6346 4552 3723 4106 2450 2686 2942 6131 4106 10751 11850 3670 6062 3719 3994 3401 9194 12251 45704 5207 3424 7910 20426 3700 3255 2376 9458 3831 10227 2390 8475 8121 2771 4067 7493 4667 5031 5256 1633 5729 7711 7695 6252 6886 2344 3637 8941 5846 2793 4494 7023 4142 5077 9580 19511 2280 2387 1683 4893 4725 7921 9005 Stearamide 20033 8634 15214 8548 8951 9088 7684 7329 6407 6962 10876 14989 5969 5647 7214 7900 9974 8602 9118 7139 8278 6215 10223 5199 7482 2233 6093 2348 2521 2789 2435 2102 3311 2830 2487 3034 3137 2408 2576 1879 3294 2520 1893 6734 3945 1879 2493 2053 1205 1525 1725 52696 2402 1924 2648 5465 4058 2025 3736 3261 2452 2733 2952 5008 2459 2831 5524 3017 2171 2422 5451 2548 2436 2516 2937 1731 4424 2267 1737 1893 1847 2747 2604 2428 2631 1820 2134 2654 2189 Symmetric dimethyl-arginine 17996830 22192387 21975015 21307644 14741417 22776082 16506038 27988576 17685012 20991500 22247820 24140629 22664042 23277374 19943120 23722388 25977637 21388489 17948688 24096306 22102953 21460218 29997166 18211282 19244440 29652589 28836006 12679083 30085940 24356086 19675561 19597756 19070033 20874898 23243015 23853716 29137033 19826620 22800726 18171204 34444642 22352079 15901162 13992835 17475187 13984856 18682122 22151413 19197518 16675902 25033455 16905727 11433963 23325382 18493362 15683682 24389124 13862983 15154324 18405199 16824565 16885951 20285780 10636773 13973823 18038153 20141804 29121530 21238184 27132208 28993679 17439119 17851422 16162148 18122389 11938998 18784505 15697473 18754148 21765472 19694540 11210368 15587881 19504895 13889028 30329995 21032035 23301288 18287982 Targinine 39409 33600 40195 24727 18943 37576 27152 35993 21202 28048 33058 32024 36236 38781 56778 34226 40299 42431 44888 37198 39521 30447 48252 35356 29609 31543 21211 10142 43885 27273 25925 14873 22077 29885 32308 28495 33648 48987 41722 18948 26858 38568 41588 26406 38363 22097 37211 38545 49168 33642 41265 27604 20890 30272 40561 33019 39676 23552 51411 31141 33349 32509 47643 19654 59530 28135 40223 31633 51738 34551 41213 33876 28274 20220 32181 12395 21199 19950 31106 29499 21308 10815 39602 24201 25174 27436 31910 33002 32151 Taurine 959140 891309 642088 1371435 602761 1569336 580459 1279013 1278352 1059162 429518 484742 487335 355735 1118248 807442 935286 604362 761415 538417 705051 516304 505427 312750 239894 1124088 1470934 244190 525283 1050344 687335 523122 563225 603114 718839 751315 950379 818710 547229 340683 324331 592296 567010 1485748 1048721 874985 752565 175478 1270905 1019044 779965 246395 386497 1502913 817902 1478357 566477 496390 1557241 750378 268672 761295 870475 839641 864712 445718 271146 414366 456448 1029752 442742 890656 660177 522359 767523 194349 898250 704847 1159395 542027 734714 1154807 382011 286591 582259 846338 708335 487454 1447244 Tetradecylamine 40738 15685 77389 42126 741 140277 4040 11010 7184 288571 469495 279195 54553 53972 50975 11675 20678 3761 12664 18341 24616 31560 24816 41292 67587 2181 1609 1376 4052 1293 1671 1668 1881 2379 4246 175 244 154 213 450 268 147 87 198 282 1158 22 174 287 188 240 262 131 192 182 1132 1060 1428 1095 602 1098 1648 957 1010 641 6261 992 904 4779 1306 1871 5681 1357 1884 11338 372 6264 9020 527 1911 6470 678 959 989 837 538 784 605 825 Theobromine 14441 49818 82451 437 1068 53900 63556 27046 102546 23040 27925 66183 148211 6113 358664 1705 47610 134227 302066 48155 1166 35327 2678 77651 110538 8717 14220 68886 218347 125830 214906 246477 197049 22782 333992 1897 3246 246815 51305 1542 5179 106225 89238 83850 309451 24167 241360 109593 133444 96097 56304 52772 210120 1401 105521 243081 16903 3109 108780 75911 213399 114293 32172 157582 11779 299916 498489 35314 47106 23024 4377 238244 56948 5543 228 112 3900 5205 17709 120527 40480 44891 950 33642 394624 3395 65616 1340 199 Thiamine 1713 2840 871 1179 4074 2850 1275 101 1781 733 665 1052 1335 3276 489 60 234 47 924 1330 561 533 1429 7472 367 546 1303 347 146 234 893 399 628 1021 808 492 6550 462 140 648 750 1255 2136 1187 6284 190 1233 830 2521 845 3658 713 544 351 1011 560 1747 1719 295 1977 1101 7053 1985 296 1388 2071 105 456 26 1550 5203 1146 1115 430 137 1241 312 1756 757 934 2074 928 818 893 738 3178 175 110 Threonine 50140 33494 62632 25183 28961 21222 28758 25010 23979 45146 23861 38304 32713 31573 61446 17432 42788 46548 39257 54353 38193 32597 36179 36282 40360 31602 22721 18404 38262 42440 33042 15640 22395 42641 35203 17553 33845 43243 29348 26107 21076 48846 48552 51275 38227 13401 29961 60503 31482 35005 56433 31367 17134 21478 36150 32229 37171 20563 114057 49268 39810 36752 49587 38360 39756 32798 35683 30460 28823 46415 42408 41209 37761 16352 52802 17752 20964 20143 27472 21548 28405 33341 123621 25651 49651 27113 27155 25950 41813 threosphingosine 17591 24594 14855 14301 14862 42606 23708 23202 15164 36370 13124 12394 11104 11700 20556 22917 12326 20171 146181 13055 24454 11873 12895 10038 17182 16379 57211 15573 17424 14225 11386 11112 10680 12447 28663 14733 44663 31399 14768 39647 15192 13470 11924 27363 36363 108642 18341 13268 21019 53575 12614 11636 9996 25868 12222 27573 7846 30641 34090 7194 13559 20339 14820 20641 19154 5816 15833 28161 20698 23869 24509 9122 10214 31171 27858 11147 16751 31263 18048 21540 27328 108642 14398 9261 6752 18244 12924 24263 30612 tridecylamine 1526 1604 1958 1563 1377 1964 3278 1617 1181 3541 4940 8365 2515 1792 1301 1397 1807 1639 1825 1266 1254 2410 1412 1413 2085 503 495 514 548 444 377 465 393 1215 497 899 514 458 765 821 599 534 458 411 533 666 426 410 575 476 395 433 472 414 436 989 637 645 1543 596 601 853 560 572 634 875 768 571 1329 680 889 2089 751 1317 1337 292 385 549 257 361 982 294 284 330 308 200 234 243 1132 Triethanolamine 1180 1345 1893 889 1005 1212 557 957 1041 1204 1461 2039 920 668 702 4139 1030 690 624 504 740 466 872 791 743 613 695 852 562 534 574 581 639 827 495 1235 995 841 10909 1274 862 927 754 860 652 686 698 637 628 569 434 586 649 568 693 782 1127 894 792 768 1236 643 467 796 812 6702 736 768 757 845 1546 537 790 1017 874 747 732 644 577 710 554 764 754 723 784 450 607 644 1047 Trigonelline 19303 3302 9009 1524 825 3846 79569 64399 2636 12352 5165 30787 43761 31129 82472 6030 6684 5362 42659 23318 4389 82156 7489 55651 31959 27421 2653 103795 16900 14160 44202 20533 19440 31920 83764 5164 1371 54905 5131 1535 25697 19608 35819 20564 31600 22809 12779 75026 20756 58927 107666 50407 82609 998 16425 12040 2291 36038 49359 9281 31098 19667 41635 84800 64669 60185 131966 8116 54503 2003 288847 13238 55278 4124 1402 4258 5338 19863 13053 8159 42388 31809 11120 4736 19680 6927 61525 7549 5950 Tryptophan 154613652 113928734 155500135 16685933 26013162 55964330 88394096 24075198 38277827 73082402 96152119 112161962 110827490 77282847 116972488 24157959 62216127 107761710 120178828 136907897 16834553 90152184 63699164 97450315 116813710 83998941 43176137 100644217 127754065 107374669 131106523 93186927 66947096 101211893 105311484 34275424 76937535 117747412 78858292 58431986 53471427 116426874 103619441 97183097 101351521 87380664 91306452 131307236 74415906 129068737 124297707 86620039 74256705 81199334 87323163 71736613 82734678 19177064 84883368 70527574 92735430 74636395 101231603 118697155 81318504 125606206 107428944 24384114 61942813 45081890 63933937 135732235 102925343 19834067 74752846 31506853 55077792 34636396 82348125 68562731 54471833 61960286 101727903 78486754 79149003 64441688 97892643 20295326 60384942 Tyrosine 41638228 34210523 54991650 16843735 27919019 28029133 36300109 27680222 25678825 31082951 30353891 46656936 39067787 35136120 51073707 18508865 27364487 47401804 34868885 54635834 22354161 22662407 23499776 29341258 52767238 37061237 38797821 41746715 50552488 71606663 62458254 44675524 41953511 62939224 62307088 15913632 34702545 58280268 34482788 18577261 30779485 46668863 49649614 51577931 47095425 28629423 30540796 38715838 27713866 48162676 68455181 44466801 20586297 30659596 50611429 51784406 27325667 17208231 37819015 27662633 40269887 38344149 53577425 44974618 35294719 27962271 56841279 24097837 46818074 34479138 18170458 35991715 45414750 20826541 27969685 18954819 25083779 17846531 26245706 25525709 21013762 27368055 24787485 21280976 33857910 28156959 31745262 17743001 32218696 Ureidopropionic acid 173536 239391 171960 180401 472694 184973 188289 378909 107398 231964 249223 240585 214760 147535 169920 142357 170666 251390 176771 303571 259318 141690 218543 217125 163032 242226 323081 363431 297508 172492 237053 205298 229749 214816 277819 183714 238383 228411 142440 708120 249935 163674 290895 292747 149122 121087 487387 609559 364602 166921 430925 198118 372652 254628 320050 153771 185093 232645 422102 165794 152086 253532 179567 164697 367222 200333 154378 291356 298189 498199 259414 147131 275630 239595 229512 379120 234963 211443 221573 195373 405943 257770 306993 195364 191564 164701 176012 161567 369498 Uric acid 1454015 2074628 1869062 2013313 854927 963322 1553326 1839115 1299799 1717188 2203070 1985213 1684182 1654357 873473 1580558 1806815 2120305 1839545 1910175 2372535 1869710 2140891 1948744 2158849 943927 1579069 1339548 1376648 696784 1139215 792928 722671 560708 1643122 901377 2186366 1367895 1128784 1817603 1511771 1258439 721804 547348 943740 61 1130021 1093005 1216891 1327541 1386569 1505132 1259881 1762215 1512636 1094113 1370154 572447 462799 986748 653977 840908 1105363 845556 997659 1559365 1056120 1528052 1472100 1960282 2111458 1188932 1086928 1735034 1714741 1577961 1264131 1097422 1396025 1298764 1351086 824748 667333 1281531 1115463 1498352 1047421 1193248 853929 Urocanic acid 22779 20177 19380 11998 30323 55323 14128 13968 23050 11753 18784 10341 26921 22393 16652 27499 22210 13715 33446 25431 28768 19463 18408 14360 25226 4168 3616 3940 3441 4912 3740 5662 6446 2582 6439 5818 4874 4289 8092 3688 5829 3427 12782 3763 6796 13321 4973 2893 6719 6280 5271 9106 6636 3774 2538 12016 14702 4190 4451 3456 5352 4374 3177 5448 5018 3364 6308 4334 3824 8185 8082 8907 6171 18951 7230 4489 3087 2354 1843 6341 3770 4755 2622 7798 2175 2402 1955 4430 4269 Val-Arg/Val-Arg 1805 1372 650 7396 364 18983 3599 1000 10000 612 4986 3774 1997 122315 516 446 1890 4070 2938 795 485 831 8091 200 2753 521 659 1605 326 405 4321 538 756 5371 467 2331 491 965 186 3857 131 1755 587 449 1833 54 328 445 31 1097 4856 509 632 695 3760 538 134 585 3341 3555 64 220 4304 646 1396 56700 6452 287 53650 78 481 824 52 482 347 4250 32 407 936 3043 535 9413 Valine 98101118 87208777 82343727 40593691 61015772 63192417 82325600 51506426 62041027 68285131 54360812 90827680 78616751 55282758 100830070 41628738 63907315 82775424 91777288 122512592 48238474 50588336 61161028 63936543 85597444 79517394 59169256 84130060 66479978 119225136 73141394 56575233 50315488 76277354 137392354 29098034 61471733 90962712 55053821 58439843 41857006 77801491 99684482 85207466 87980804 44736066 76979587 95880922 64264553 99292372 106177896 96454712 55861193 71515883 99041907 85951170 61278304 32393623 88146357 45864690 65619129 63333287 102682003 84623664 75242905 51447830 99430629 41728676 87276898 67823520 67421140 74631453 73420547 35798328 88878638 38246640 81399094 39475696 66159186 53558600 55986917 65087029 126070043 45651044 64500859 65858648 59224572 39438858 68291175 Valine-d8 [iSTD] 42513 42402 42322 40291 42115 41511 41871 40894 41739 41801 43417 40333 38227 37880 37531 39448 38710 38767 41374 40279 37315 39635 39236 36464 39817 45056 41944 46944 41698 45983 44554 44969 45495 44853 43197 46421 43273 42286 45767 47984 39187 40724 44933 40725 42706 43552 44787 39387 43391 44113 38179 43202 41488 41545 42784 41137 42389 45078 44431 40093 42895 40414 41907 41904 41282 40406 42855 37663 40993 37272 40920 39875 41874 41730 41256 40736 42105 40464 39684 41256 40155 41469 40260 42352 41211 37176 41453 39393 37436 Xanthine 24682 45085 26702 43421 31748 24227 13936 74696 40801 64551 23757 14000 11657 15886 41591 53473 47539 46998 46544 22859 44863 17854 31770 18027 5442 45345 125429 8029 26823 38189 33220 77959 13017 10537 51789 43076 48637 34039 22660 10871 29419 12500 40915 38122 34226 29429 95250 51156 71800 12572 60484 9438 34563 64809 36412 43737 21409 61632 78546 15978 9492 27265 28843 30600 33887 16866 49710 61511 46649 92930 58946 54357 24025 37808 30201 24005 51284 21514 57419 64228 159603 50969 37295 9229 9165 26128 17350 18492 74702 1-Methyladenosine 5288 5046 4671 9014 15705 7583 6166 6392 6732 3743 4924 4029 3101 5671 2248 4302 4482 4333 3832 5166 7415 4291 4839 3010 4489 292 1610 3784 186 333 1187 3870 2455 248 4895 5267 1394 3056 10489 6892 1728 2698 2559 1203 3554 608 3682 1890 4399 2348 6131 8908 15215 1884 10049 2007 3514 1757 1938 16995 1100 15102 5023 1081 4038 17978 16647 11477 8024 8960 1008 6084 1013 6733 6306 12031 12737 601 4116 8595 6554 4-Aminohippuric acid 7069 2635 2656 502 1586 2381 3116 3241 864 1728 4114 4046 2820 1651 3130 542 1635 2422 2496 4342 1209 1678 2374 1805 2496 2762 1296 1810 1391 2440 2783 1052 1477 2053 1699 878 2404 3532 2092 1053 2893 1726 2251 2455 1911 1803 1503 3415 1699 1375 3031 3588 1418 2881 2214 2760 2152 1487 1283 1902 3628 2637 2199 1518 2175 2354 4627 1556 1724 1345 4131 2629 2197 2935 2568 2014 3574 1131 976 835 1549 1346 4274 1953 3822 2902 2924 489 1419 4-Guanidinobutanoic acid 283 33 261 46 34 222 36 41 122 157 192 330 165 286 34 103 163 116 219 203 130 384 312 52 24 183 39 36 67 134 93 262 39 611 214 237 479 349 87 166 230 66 160 314 73 55 172 214 48 63 166 62 108 191 244 617 367 127 203 130 40 1711 195 71 193 42 120 54 63 81 333 82 148 201 349 448 142 345 268 506 33 772 468 23 584 227 33 7-Methylxanthine 424 5076 8792 3310 4852 879 2525 793 4168 2622 10407 624 23883 24 2891 4107 12246 1093 4535 767 16022 11255 521 902 2250 5948 5841 11136 15925 14618 1184 17532 38 484 15738 1090 1 495 10876 3739 2114 11598 1658 12459 8838 7298 4833 4960 2450 9495 94 11139 17762 2383 486 5232 7194 13462 3742 8167 6473 1046 27560 20923 1611 943 1155 608 19677 4460 292 1 482 207 2144 1354 4780 3196 6 2007 14654 214 5525 1 Allantoin 445 77 235 122 182 169 70 168 35 308 287 233 211 70 59 64 193 232 782 167 70 206 416 324 3608 668 1201 564 95 315 186 615 255 49 240 416 93 94 132 171 412 410 433 95 258 276 311 340 520 234 381 119 303 248 55 47 288 144 383 238 240 92 722 117 405 266 421 255 80 171 287 96 81 40 26 82 162 34 79 56 47 63 193 46 227 42 1060 Cortisol 593 55751 20445 26121 32151 13730 395 26626 1866 567 29155 12678 15210 41933 271 13401 26315 14151 307 15988 28177 30538 24001 10255 10421 1759 39394 2293 11973 1203 3413 15235 37870 25637 113854 20251 38769 8450 22034 22855 16604 19127 467 1127 857 4327 5247 3164 3128 1208 7471 1106 17159 20862 4849 1768 39283 11429 19619 15011 22262 2531 2585 1344 1841 17601 1010 16123 1396 44058 33655 25957 12244 29280 56913 71787 89306 16146 18261 10536 34925 7229 22153 28990 4323 14126 13270 51440 8802 Cortisone 282444 5955 3468 2578 2871 1586 79596 2495 93209 6276 3181 3100 3584 5794 129672 1229 3302 3545 118918 3580 3127 2976 1490 3049 2125 101781 3081 85760 4902 115532 258240 3774 3414 4289 66480 3765 7155 2272 3883 2705 2695 5915 50838 86987 3768 991 150727 254104 75578 5431 2970 84713 20422 3032 708 111213 2383 1432 186 3553 4485 137317 112798 8737 9015 4369 12535 1887 30161 3384 2317 4186 3853 4042 3534 6700 5530 3041 6596 3845 4095 232 4245 4435 915 2761 2206 3514 95 Cystine 34461 28673 30750 16201 18583 4313 18236 18951 34312 39309 28345 19988 21102 19641 47995 34794 36283 18200 30102 29907 24718 19175 43644 23679 3387 55082 62745 990 17898 14916 26434 11826 14934 30468 19783 23425 42246 19791 19386 13399 21443 20272 26337 25267 40475 981 29217 21928 48545 19855 13476 286 19420 25803 22814 22765 23746 11838 28461 17934 22122 23896 27142 14786 48785 18909 17527 17503 18896 17626 15892 38534 16332 16713 33203 18969 11755 11742 23355 24713 13365 16362 32033 3410 16582 26408 23982 10630 24622 DMGV 4755 3825 3259 1273 3840 2787 5204 2095 3910 1643 1027 1261 1452 798 1689 143 1732 2006 4973 1589 1641 2740 251 914 1536 764 3604 3470 2142 1148 2085 448 971 1850 3230 294 842 2218 2716 1873 1498 1223 3338 2300 2942 392 5869 4607 4900 2019 2437 4426 2239 1939 3976 2358 772 2973 5519 1961 2183 2430 1134 1675 3248 2192 2628 3003 4631 2447 1572 1393 2135 1189 379 3759 1284 4813 2167 321 593 2286 7841 731 3538 949 2034 2151 5376 Homoarginine 22267 28180 36455 13250 6584 22009 28082 10197 5867 9407 44775 79779 83515 61580 46219 19829 37648 58619 27871 54483 22092 37339 114117 66957 39305 50081 14735 12740 55243 34626 41592 17559 20599 32598 29910 18125 31579 56487 54637 17943 18237 51338 29730 24728 18481 18300 31546 77065 47261 25950 35475 20146 17204 30156 50100 28481 87152 11337 51369 50621 34711 45855 41107 21832 72630 53239 17815 13877 20101 19619 46919 52070 46008 11334 28351 8819 31687 11840 39546 53921 34859 7751 42677 36559 8275 18470 24960 22066 25798 Hypotaurine 3384 2813 2390 1083 786 1235 1095 1814 3524 3239 686 926 1196 855 4830 400 953 1174 1694 763 646 1048 1390 782 239 1553 2695 908 928 3413 3613 1151 985 1206 3513 995 939 2554 1445 277 623 1150 3079 3750 4474 1565 3534 3339 5869 1596 2651 993 1506 1850 1137 3471 1501 4042 8990 1406 512 1822 4144 2599 2931 1107 2924 1532 1150 2015 3293 2171 2171 829 580 158 1657 159 1521 720 2844 6059 179 929 336 1995 1956 392 511 Lysine 455666 402420 595807 371399 224681 487436 333549 413762 335309 489508 483701 671792 620266 531414 822418 325032 678893 890177 640275 773574 620180 354394 525792 562710 630760 605948 274417 283371 382955 516350 523877 156606 407836 368605 710718 374085 487348 708243 708755 395283 387764 499650 667375 407635 533351 251608 498509 723147 502621 403892 693457 476195 213359 427549 674189 549933 690796 283312 1060174 461686 333159 606074 864908 390281 750747 458204 776593 519152 632994 564166 598597 628043 383652 218125 779874 146829 202349 337749 364040 153853 216741 107237 670455 364812 388930 373313 323819 399042 617688 Metronidazole 644 944 767 1089 34650861 7976 3508 1999 774 993 1223 969 908 1005 559 588 687 853 637 647 1204 695 1013 888 954 1972 1862 1697 1667 805 1405 446 6081 526 1521 1109 2627 1698 1334 2100 1740 1377 15905379 7680 1509 1557 2006 1229 824 2026 1802 666 1409 2173 1741 1348 1790 879 411 1076 613 1077 1196 938 1072 1856 1306 1782 1656 2072 2234 1273 1196 2078 4058792 1739 1500 1664 1914 1138 1447 564 515 1520 1439 1692 1235 1446 838 N4-Acetylcytidine 9013 12961 12776 15800 24493 22537 12039 38476 12203 25180 16234 11297 9599 15948 12074 16396 21412 12609 12877 9352 25977 18734 20276 13468 10588 12602 40239 5247 10759 11073 15334 12597 14757 8990 23802 17140 33603 14841 16318 8828 44120 12160 7933 4865 16302 8551 11024 28903 13466 12645 25123 12950 4885 19385 13027 6820 10517 9875 9934 11977 10905 11528 7974 5453 6915 11365 10387 45524 33606 52686 61625 8721 10772 19656 12746 45102 12443 25812 16934 7919 34108 17228 32389 13215 39566 29408 15822 21876 19436 Niacinamide 49444 94200 80706 67050 50915 1164100 39022 111204 24901 143181 57583 64292 54345 51461 50000 80197 77597 70348 55315 47773 59883 68362 67978 39487 16163 38665 199014 24513 73078 55033 7282 134477 27422 45791 75063 64045 78832 96680 66541 51703 8818 56946 24296 63743 96309 2490362 4759 73580 59785 88684 101118 17233 40855 149545 73926 80319 47671 10691 7970 62890 32743 51935 52138 79599 28660 46929 30991 119807 16917 28097 111445 102882 57631 45364 80855 62315 112098 78498 73022 111527 178733 256482 57606 30863 31452 101737 76824 55510 43995 Pseudouridine 248810 342206 284279 265071 335303 356502 240366 342841 232684 338086 310959 261009 250922 268761 253917 272623 321110 278657 281185 253589 407743 316962 313850 290666 265787 237684 371725 193853 281234 216218 231596 215705 215125 187580 268964 306479 479695 277338 280231 270495 554148 289209 213245 164696 286675 215846 284349 358036 337243 204510 389056 276311 187218 373005 267933 222326 243704 203482 203697 252607 237937 224172 227433 158064 229276 257947 213622 489274 338020 455356 564810 223716 220077 331916 238423 276259 275182 272038 296619 240185 344598 196511 330769 257377 315820 447892 269037 308277 299337 2-Aminooctanoic acid 2384 3942 4463 599 1001 2043 1363 2632 655 1759 3118 4923 2561 1710 1931 562 2372 3270 1969 3452 1310 2686 3455 5298 4539 2130 2054 889 5099 2075 995 3193 2925 3759 5062 4078 1295 9550 3521 1117 1670 1820 1201 992 2611 1898 3107 2151 3335 2214 4036 1612 1317 1714 2096 1901 1292 4453 1413 2290 4069 1054 693 1851 872 3001 1602 657 1372 501 774 1639 3634 904 1053 635 1311 532 1973 1707 1771 1415 1756 2944 3710 1541 3277 421 615 p-Acetamidophenylglucuronide 1037 347401 549097 74 1231 44293 10962 1353 1955 3242 2424 7200 2925 26269 10478 362 4411 360 24766 35 2973 223 641 261 30 10873 44000 134 176835 1067915 90 41 CAR 6:0 2192 9617 5101 9944 4963 4473 2641 9407 9526 18426 4255 1527 3434 6252 6095 12049 13884 21159 5964 15603 19544 3451 8892 5878 3142 8961 17710 4395 6447 6888 13447 1104 7897 3212 6489 8810 19923 4548 10954 7818 8888 8010 4798 1902 4449 694 9372 7697 6147 5598 7390 4851 3839 23192 12393 5509 11922 4355 4321 10113 3961 2081 4627 2943 4533 6466 4929 13556 9680 28292 16077 3237 3579 11099 13660 16201 13655 5352 4324 11279 11539 4864 2733 10572 17145 24300 10131 14279 20926 CAR 7:0 281 1492 521 850 493 701 144 1205 443 1394 1027 488 943 704 529 1107 1140 1639 887 2181 1588 458 987 811 651 1312 1174 553 1313 1402 809 343 1195 449 800 701 1430 497 896 581 1013 544 608 20 310 695 649 696 614 2285 1007 708 510 1423 1442 149 1068 585 273 908 326 461 901 71 361 938 1163 749 1497 1108 1381 819 1106 678 1065 1521 1411 525 536 1143 1362 743 212 1290 1411 2309 1247 1002 1028 CAR 10:0 6692 52488 23670 22908 11102 9896 4137 38415 26547 112953 32347 7171 20816 41231 11763 24897 37181 104941 26493 59139 37357 29794 25488 32212 8970 51072 75973 9598 46204 45520 68220 7041 54225 11821 14986 20019 56268 18118 45462 24166 33287 62905 8672 4464 13391 1708 40830 58382 20209 21006 44940 31245 12176 51707 69859 18526 35780 15454 13009 86855 20900 14010 21483 7765 10088 47325 11603 27896 51683 119328 50409 16042 18974 36715 31500 29959 29847 13518 16885 44715 53584 13113 8787 70445 67814 51772 33804 49138 109325 CAR 26:0 20796 13021 13456 8973 3425 16818 7823 7148 11843 11493 11639 15891 14881 11716 20952 7256 9542 11721 19127 13407 6247 11917 14498 20466 12252 18562 16074 50347 20380 12236 14465 7678 14201 17732 22495 5630 8430 16812 9199 12911 16208 14432 15992 28918 45228 11819 10451 17646 33977 17726 11297 31950 19876 18730 14743 24050 9477 7151 9258 10895 17940 14432 36170 14070 37489 17405 18228 17485 10521 7243 11315 16900 18193 7027 5971 4133 9543 3167 14609 8870 7220 12192 5676 16479 20785 24441 21060 13119 15089 Hippuric acid 19499 1295 7584 597 18 9312 3908 447 2124 779 5434 87354 10083 4894 894 249 35339 5377 5204 4542 3474 1269 812 3593 3220 644 640 1614 1863 8421 518 11423 2643 9921 6420 1019 17114 11412 548 586 1325 639 2240 5402 2656 1731 1042 1644 811 2680 6542 3076 2022 623 1086 3125 587 5950 134 1456 8360 2757 2587 1246 613 3375 8233 1077 2826 13244 50389 15836 3100 63342 2205 9677 2438 825 3326 1738 3840 720 30296 1626 7982 305037 6380 556 264 N-Acetyl-D-tryptophan 864363 423698 438016 304699 526963 84211 85199 236435 503146 609475 678902 290492 374229 223152 773837 1021010 556643 531445 316913 498601 481826 481226 227742 704032 447927 527398 1193452 701607 198111 842638 774020 99233 356533 582170 313765 204930 471523 489981 881173 1071683 924490 360478 564446 1156637 324079 650756 766340 679510 365153 356670 518890 909993 270219 118198 286494 736057 791275 445420 1121630 397961 507662 665361 776207 241487 238930 147467 321693 615005 553909 68434 189602 187545 173919 146271 488454 167814 256750 283978 213871 220891 304025 245428 416124 37820 112715 Trimethylamine N-oxide 8028260 27330719 7888186 150524 983884 31394647 40840960 5747112 12195263 436279 23493431 35146141 27829745 19296807 3261282 1468697 29746762 42129584 20952018 52868549 51615356 38850790 36681637 41158709 25292037 3048446 42062271 29310477 21080183 29313458 200717374 23778268 46363645 16800374 18112216 31547994 13483119 95393557 61230668 10095090 2783488 5644681 1318077 26385259 33627862 12220763 16945024 37700954 13522173 4754707 33202443 40431308 46225085 14472724 63724206 26803590 10536896 52206383 168711 15025710 46453035 29995024 30387600 5057549 53532308 16255529 16434719 6901995 70727563 38826228 67549948 21666073 24767133 805139 358148 21036808 29786799 939662 9438162 19780724 19464513 31179389 100737 15943120 37596763 40682329 33615674 1236794 10349289 LPC 20:5 467392 233622 358988 108247 82534 93520 455863 147254 203525 429169 245198 444117 460232 240190 686631 192220 270669 301694 474133 415562 160798 627227 231642 499189 538918 348966 113738 292136 538905 378309 309589 128264 331458 434294 471696 139666 167533 343307 227303 132080 179902 385478 443003 526495 838198 58706 269697 405474 331565 615761 542175 401263 364987 62918 174979 462446 217874 124740 530831 372946 402503 418533 833034 329122 751083 501745 508272 166196 511444 144847 257685 364426 403865 80317 146009 133461 137205 201929 319675 162118 97799 136028 423779 192074 484789 288448 377722 220991 169981 LPC 20:3_b 401418 285387 351922 76149 67758 122690 354132 196286 273740 323600 279867 351490 525938 153464 1015825 199528 298809 343877 638215 213428 179250 416599 239951 499355 504198 606651 462092 300514 556192 615894 435276 389232 363168 334952 537479 310348 232927 431430 412601 143231 271767 508818 532043 397249 590972 210280 418102 403445 401098 292772 569761 331025 255700 216471 390478 469199 310024 213646 316217 346294 249720 313037 570510 241657 376102 391660 350187 260531 404711 210019 300230 409436 302138 192339 122574 98505 193250 179266 406176 173083 253758 164351 423061 133627 108715 370167 311026 263301 261410 LPC 22:6 25414 50576 55447 68057 55258 54071 63936 53081 34999 78215 92614 75664 127427 49436 134114 120938 110953 85168 89720 48811 105639 81608 104870 109869 106068 137995 66005 56564 129593 70573 194841 51495 60769 83328 70900 52771 115734 74079 81595 73679 92189 207855 67193 77159 79169 61414 64602 85829 44779 99038 91153 40490 100251 56147 53115 67417 137493 31256 66487 153090 96224 50210 193942 63371 137129 130877 50148 114945 111664 143959 130274 107775 115744 60217 121654 146225 44836 141667 117379 102767 99748 50588 178777 69095 88705 140709 75562 218874 156553 LPC 22:5 12822 19143 16253 10404 6331 8260 35514 23575 32226 53920 34077 37230 57850 8106 54294 24744 22528 22631 30823 19838 13304 38643 24114 46868 42164 38152 25115 21607 35263 33452 28552 24608 22480 20817 34546 22109 27053 31376 29499 12879 21894 29324 27509 31894 48042 13226 26365 24076 29463 46284 30077 25579 35954 20650 20170 35479 39348 10907 24554 23489 19946 28285 55050 25257 38892 37939 31751 33848 44240 36047 33847 34174 25669 16702 17911 16487 21560 38487 44356 28879 22392 16841 61606 13930 26462 62061 41872 34679 24583 LPE 20:4 207065 192901 199386 238238 162907 237697 303623 166374 272469 604830 278953 295726 254861 133161 217701 276301 235470 223286 388575 374022 419242 418487 274563 366956 352979 205893 173264 322865 365079 216207 207762 151279 226693 282977 281360 148469 231171 243817 232360 300133 600633 224071 195686 337954 461011 131098 191848 229212 164880 432752 225601 320395 351324 79924 137393 400068 262382 136950 206249 170124 283024 268776 260164 200810 318392 371756 265627 557172 539160 346181 371993 277353 179048 191293 252304 325237 101452 690568 260363 415907 145217 266060 453234 185642 448788 658167 316168 324773 209292 LPE 20:1 54031 31640 39836 4302 7206 18095 58769 21209 13917 28309 38677 54237 70493 15310 96651 24176 29733 37089 121508 30930 21226 30512 22973 41562 30490 85362 8107 31676 37639 84713 27618 34480 29178 19943 66988 23306 14875 27205 44608 12239 23536 36438 74793 58932 40760 14678 35417 47106 31255 35436 41558 18966 43116 10471 21601 20264 35353 22719 44880 28565 31460 46195 60268 26261 42962 31795 34627 29159 36431 8514 37297 48891 41401 22089 11636 5943 29046 28726 45908 23221 35162 16518 31891 10883 7603 77396 44896 32510 11751 LPE 22:6 48456 88158 58525 164804 114533 117963 78744 66508 74399 198231 127972 98558 100313 58042 69918 201847 137906 111332 136871 119696 266321 161731 116688 114124 85470 127001 97170 100726 151034 58028 231403 37018 89710 131603 95542 62119 146033 75670 113902 186504 374098 219988 64273 116786 108039 46959 96505 118850 55322 125328 108362 60047 167151 46095 48714 72906 157530 67972 80441 145408 175313 71728 221693 77232 256687 151678 35686 357928 218411 244891 256452 103048 83264 129359 207280 480412 36687 354825 123013 212721 109259 118879 291741 118710 234176 287688 76612 302544 231971 PC 30:0 1299518 289766 243392 90184 113911 287562 805472 59031 327333 140645 200511 309522 350855 125547 341906 55671 67781 119222 590154 315407 145514 268923 50354 182982 127425 266967 97055 1094991 209876 536484 67530 173345 158359 161769 406977 79595 65268 145612 128879 79291 216634 179110 469616 598142 609382 188830 229186 492942 214074 451425 141484 554377 448872 76706 107872 581026 87806 136765 136926 90883 398983 612322 875011 297156 273838 180537 562820 137911 210854 43594 161250 190264 133586 120830 72168 75685 95425 132544 198566 181012 137410 253721 68294 86817 114933 190028 311089 156908 40541 PC 32:2 1351278 752855 524181 128639 134812 283853 626677 126994 400525 264394 273506 356957 398263 195650 584821 144574 139448 273102 479828 522865 209397 903542 90056 356483 212096 448973 163403 558942 303716 702780 100769 313567 363339 346693 587304 136113 87096 329965 245629 96593 327225 344098 423844 605780 569091 195337 479357 673614 469932 464622 305174 719762 392148 123607 208857 504034 153157 202458 195841 136459 411922 752090 728494 382116 527814 309442 800110 210103 479919 93731 244153 327294 182236 184889 87620 121057 230185 187188 291314 210744 239257 254401 180539 156950 174585 337533 457470 253937 82892 PC 34:4 305101 155347 123532 56421 64456 113967 294282 55942 146444 91041 124176 110348 151166 66424 143090 53439 49389 77468 285168 113477 116292 197344 38968 123079 84683 173700 60598 214521 69850 174253 51506 71112 88970 85630 150271 77682 62664 62681 109824 103494 125301 87073 199490 161573 217562 47817 110591 130115 106175 121300 57885 170088 140131 59657 62103 215841 56325 78460 121303 49621 119946 149914 157340 90616 120367 69240 191469 98714 78260 37732 113342 92767 44778 102008 66339 77065 99356 170777 117848 115613 82799 88926 81401 53916 97977 128344 134340 115293 42183 PC P-36:4 or PC O-36:5 1056089 713728 673481 690718 688620 956098 1191838 667781 814651 1378146 766535 977768 641582 977706 1299183 570602 457464 569178 725391 823888 611840 620272 791293 1155502 981048 1437704 766480 1062916 961426 930992 1483382 710531 751096 617332 1305891 497281 594095 974457 689834 498848 486498 788834 2059331 1336968 744291 566591 926817 1394332 1329424 1263993 1397819 1337165 1001084 552549 794985 1805215 469485 963876 1314557 869004 841928 1280510 1539765 1294885 1749797 896326 824904 548083 921532 617512 772311 766200 763993 541999 511879 432237 745896 452512 721027 839265 905371 730069 326095 676062 878107 719572 872918 585197 483052 PC P-38:6 or PC O-38:7 55608 50113 36978 44798 49086 74712 82431 33717 32284 73425 62469 76504 47966 90502 120819 56911 23999 41165 50399 50131 62278 41153 59358 103775 73432 156618 58251 64766 94524 49874 242151 39024 54304 61683 89511 25261 45570 76431 59616 36456 51071 151506 103238 96714 43498 60508 65346 96875 85939 88843 125878 66613 62522 43592 43484 75688 47110 55766 74129 160404 104449 72153 204694 95303 191680 79142 36456 45120 55070 40240 66040 60997 80360 46763 58169 58310 54844 26048 55972 71249 77876 49975 33602 68008 55910 59401 55058 86227 44204 PC P-38:5 or PC O-38:6 245587 206983 181980 171266 185879 244311 350105 195319 224775 322949 237057 282303 219496 275783 362834 185523 140529 186592 211920 198219 194139 213895 244665 351393 300907 436745 212816 274254 267654 222195 607334 177659 234999 231020 342927 114987 182845 286212 213053 139324 162699 322742 477181 379682 236762 157516 246875 393150 366899 339656 514160 374709 205074 175593 182242 369733 144550 207055 296453 388334 305698 389485 514989 360060 557665 244018 206128 162529 267731 172662 261531 190455 224022 177329 158125 179887 258835 114258 215739 221912 322449 188797 124863 216562 227588 247989 263996 228923 163604 PE 34:0 184105 78204 52875 30729 39497 94335 133446 15442 31148 25805 64920 95243 111580 28521 81386 17757 20633 28512 119397 87448 52551 33821 22277 64723 43893 60643 23789 234082 62293 198174 25588 73112 62087 35923 85341 34292 23441 30778 37929 33572 59343 37767 100879 113571 72704 73947 61602 108643 28067 99356 36002 45862 112323 26899 26440 43395 28745 58781 34187 26823 69992 120965 105329 69435 52939 49672 67154 39114 37744 4389 48880 66048 57248 37398 27462 26053 31148 48329 67862 48775 58135 81710 16537 34062 31011 79203 86161 58513 12419 PE 36:4 365843 215298 255516 279120 185486 973681 300327 205703 405060 366986 211015 253576 215561 101764 225405 189680 175598 189446 383511 269139 309805 286909 168796 178195 216679 222006 337223 293803 194258 253097 226493 213619 186961 196390 281630 275033 135447 281280 305047 305457 415206 191877 193723 234389 373337 858555 169527 270366 103892 258449 171978 185041 217282 217325 169365 403371 185181 212085 187564 173197 149624 163245 205361 167063 250016 194057 242717 339499 319021 346602 372717 265962 153412 248439 298929 235837 83923 218981 165322 200226 330777 381360 147449 131746 164769 366808 282837 215839 229420 PE 36:2 1044139 482960 685238 273096 223473 562451 616155 262952 562005 571240 320439 707118 527766 205247 422187 315461 259782 359019 762876 902594 469481 542757 201587 329237 532982 372552 416764 509458 400788 506428 262361 661915 298406 602383 595987 455359 203964 611088 484704 320216 744371 350302 505749 445456 733895 568540 296010 381326 206315 434484 319840 355815 397858 252098 369577 912491 358789 414902 381103 339357 423759 260877 393462 374206 489272 438830 491928 634057 494669 397036 384500 471746 380508 367570 352995 312625 105973 439282 348611 386610 259568 846372 300415 165934 310349 631153 530274 374692 250482 PE 38:6 159538 188208 151451 250979 179238 333971 140127 122883 146837 168205 183173 128025 114720 81134 92686 185429 158293 169933 202842 134106 276217 178524 142425 75605 81151 224787 227315 125521 114318 109769 346548 89349 93124 139157 166424 206472 143808 192947 309068 310188 429188 304751 89853 105568 156807 393719 127150 226242 56631 86464 108073 80408 116055 142447 97267 132632 222860 117494 91627 250091 117504 60941 188464 91950 243517 137956 63083 311329 158517 290457 414420 143320 107333 245749 345976 489102 50095 230894 103705 179497 257512 178125 148503 151665 118131 312621 140897 275200 261120 PE 38:4 488390 549917 475001 555292 451572 829688 455147 361226 676128 667092 436923 362296 310602 189516 228041 438777 332730 368513 451104 473821 845674 423218 356683 237616 308121 397796 539204 363414 249330 400727 356666 340704 330948 331715 435207 577469 320678 546608 702675 664977 800455 303107 248645 292395 546762 681448 306665 388626 203264 681779 235745 320200 282566 478335 342641 570811 509215 367518 258536 325618 194397 258018 232814 228217 314124 345059 295368 768653 461698 691398 660887 366822 248137 504869 560517 477390 146998 535385 302015 455358 422807 883521 363109 289907 286846 850623 479320 465007 427113 PE 40:6 34542 59605 38273 70482 56617 68074 36563 26059 32698 35544 43567 29226 29298 14974 18801 47995 37435 41296 43531 35441 93766 41512 28447 11849 18217 49993 53385 26666 19858 24202 60899 23351 19902 31757 37827 56470 37575 52959 90377 84653 119779 59605 21888 19549 42277 67056 30720 43930 11880 26338 23225 18325 26993 41476 27908 34207 64041 33495 17996 52198 24286 13991 32217 19350 55035 30664 14136 93080 34648 76551 97453 32035 22225 65180 80918 137275 9802 55786 28707 42396 55685 59753 43688 28943 29106 88449 38517 76674 67428 PE P-36:4 or PE O-36:5 376447 341155 323069 152098 160584 819665 429189 178432 179118 457550 235760 322668 313458 543363 577028 207346 156845 371812 317689 368133 194701 191134 237170 462088 474476 395730 301086 382003 294144 378258 593048 199416 498512 355096 399631 168881 201569 504300 201043 145068 136174 350359 517554 578947 341971 575203 426326 519985 851625 912784 584000 683724 342232 378429 693144 822031 159583 434548 489552 436199 403147 536961 641885 600864 753150 455887 405925 209793 325007 160916 233436 352044 401275 156540 141528 69277 273495 130928 325045 219861 304345 590632 86628 322729 340874 149564 325098 177926 147290 PE P-38:6 or PE O-38:7 155094 185324 166962 107537 126890 231097 165472 82342 93441 142119 182139 185451 191733 286103 267360 149629 149329 198117 154442 157182 157933 138122 207798 215467 202051 247046 164868 166368 221791 176904 331091 136687 203355 202017 213031 92528 167290 214074 145432 102653 157750 337263 156222 214486 164425 231476 207325 231775 247120 169424 276172 217286 149645 132234 168685 179934 179124 146244 155087 323375 269041 208284 476198 236298 437335 213407 158281 140373 192259 165343 208835 169070 235583 139816 158658 154991 209626 112370 162252 180252 235096 131194 154592 214713 176299 151908 137167 231444 141745 PE P-38:5 or PE O-38:6 518592 453347 386496 207478 207383 865152 668455 223355 274112 558818 354149 501821 441737 668952 792766 269580 236625 440619 462804 449606 239086 333286 347506 661092 679065 621980 323529 464990 359996 530884 678254 337507 511627 428890 577734 230865 251697 575068 317624 152073 267362 451590 700292 700068 514611 728588 558677 535451 874054 742825 696611 769549 376978 342852 562353 810331 268068 489846 535002 563503 564813 845357 804589 765126 1029190 547522 641265 278942 437231 238257 366907 398388 472028 248872 216787 140324 465439 221358 426160 350814 418706 512427 239749 385504 379280 295830 422908 281485 190096 PE P-38:4 or PE O-38:5 678132 531425 508754 384598 349298 1931491 806823 351519 330546 857859 437540 542117 470930 697343 1010841 341205 280919 534091 563438 643501 394901 295098 423389 914435 846620 735535 580625 641156 455660 655196 837089 444704 679977 510605 625338 324413 334231 717238 429751 275493 325455 487144 972621 994328 693919 1527269 618197 659387 956157 1219862 833648 760743 532760 553270 735231 1002087 304792 751689 807765 715274 653465 919629 836360 997447 916833 673166 678590 455918 397555 330391 463568 518645 675835 342567 286161 146598 578474 306315 547936 465945 657632 1049426 237170 488487 597313 407698 572849 338211 254515 PE P-40:6 or PE O-40:7 142790 173712 145110 128692 139206 394496 185439 87745 85738 150049 156495 158760 142267 238902 273225 141877 122263 159977 130505 161009 162830 103450 175023 204719 182197 217491 153802 121701 180561 145170 307002 132225 185383 185680 182722 92003 131480 204453 152494 72694 155166 289879 151541 246161 158613 426024 184454 173594 212581 175650 250415 154646 124398 121040 120967 134389 150350 171634 159204 316957 244218 164972 356207 239851 285690 188842 108409 157908 125703 128288 162717 142889 226227 149979 129622 110192 191754 105111 138257 160172 199193 180158 159731 179462 156134 174016 135216 202069 98809 PS P-36:1 or PS O-36:2 54538 25450 26096 25658 19821 42042 26091 25591 57845 33225 18545 26740 20488 27418 42011 16212 25900 48653 35520 27781 18147 22312 18930 19668 25482 34113 46681 32274 38381 35919 36019 25577 21404 28394 40883 14126 19918 23454 16174 18067 27154 22019 23102 31470 33485 25631 38286 24385 35867 25020 38889 186729 17738 24530 23248 34996 15645 7300 14975 29038 23320 27154 29984 20614 13442 24005 26284 16066 34743 24987 28720 22875 20543 18621 21962 36012 21476 9126 22739 18438 28236 22623 15672 22339 24071 23129 16409 22528 15875 SM 18:1;O2/18:1 750214 364302 467476 676537 549770 731806 661009 403101 841316 747810 271517 324732 294321 439243 432099 331957 392331 461527 499704 407337 458324 299529 305590 281608 242564 981373 801704 345684 432584 623394 1109615 420716 370172 352617 614084 252726 693236 547362 481725 540701 452320 474200 483818 472037 487429 386224 555735 768855 382176 576722 774130 666689 399575 537551 463631 774258 309425 168936 450409 728597 292430 571385 602825 454601 351184 369031 374423 358197 386233 497534 769661 331630 381919 473146 629078 626735 376094 403996 502647 308514 638490 450714 298379 322904 602262 443498 317931 541212 551708 SM 18:1;O2/18:0 1382072 752101 836473 1578648 1322468 1318971 1071021 740755 1174591 1371866 603960 679525 602544 708552 720991 591063 752278 908275 831197 693170 1186220 562298 594009 507430 417968 1532028 1260694 761490 894253 1386747 1750071 879363 847623 713290 1322413 668524 1335374 1036783 886597 1634825 1020704 849310 922359 1036962 927407 627424 970945 1514836 724130 962633 1277798 936037 898367 1077302 817767 1120053 654262 389590 1016894 1117252 573451 1222041 1200153 938398 837035 733934 827217 916013 729696 1280813 1631923 622723 775157 1165381 1097789 1323271 674140 906545 827124 647880 1121891 1038404 609154 633864 1302651 901595 646854 1064370 1588037 SM 18:1;O2/20:0 1103805 969422 651469 459686 343423 635290 721835 305476 464364 499449 464150 542726 504061 483240 577487 329326 375594 511271 518765 427978 443638 608475 357084 375024 378736 856543 561327 674884 602651 1042765 589223 705015 671852 734804 940175 609900 557671 810054 583357 440769 589185 578107 683801 902919 836441 319732 681444 789698 702534 722184 847736 680976 527536 689633 542272 680481 509326 306200 397264 521974 619075 867990 735336 711667 576921 610047 750679 452795 531574 466537 949664 442872 559428 623923 375061 378197 583194 389813 577463 399410 586561 604949 349170 507072 477339 693518 567116 472845 501283 SM 18:1;O2/22:0 1084834 847203 565450 469825 336315 682289 585095 321045 418606 630832 434389 461447 413538 560160 572520 351027 374419 526670 578605 430875 403437 560487 387815 430186 393585 981843 801036 959366 699724 901227 635854 617266 874359 1099885 1101159 742445 725458 807251 657363 538048 804640 723159 1039817 1045492 1126849 639396 897591 802680 1017529 921910 1054052 1029137 675682 939425 824804 761726 598681 445252 479920 595381 1016500 919798 874999 845497 688829 726625 787533 636740 741360 620365 948408 559016 760108 759193 482071 463231 669301 403237 610259 470132 715975 828887 463112 707198 662027 868244 738746 580422 544388 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID (E,E)-Trichostachine_a QI3251 272.1276 2.03 (E,E)-Trichostachine_b QI3903 272.1276 2.45 13-cis-Retinoic acid QI1127 301.2157 1.74 1-Methyl nicotinamide QI9596 137.0707 8.27 1-Methylguanine TF01 166.0724565 5.37 HMDB0003282 1-Methylguanosine QI6183 298.114 5.12 HMDB0001563 1-Methylhistamine TF02 126.102642 9.78 HMDB0000898 2-Aminobenzoic acid QI2761 138.0547 2 HMDB0001123 3-(N-Acetyl-L-cystein-S-yl) acetaminophen QI6096 313.0847 5.03 3-Dehydroxycarnitine QI9946 146.1173 8.78 3-Methylhistidine QI10330 170.0922 9.77 HMDB0000479 3-Methylxanthine QI4519 167.0562 3.36 HMDB0001886 4-Acetamidobutanoic acid QI925 146.0812597 3.59755 HMDB0003681 4-Pyridoxic acid QI5149 184.0603 4.22 HMDB0000017 5-Acetylamino-6-amino-3-methyluracil QI6378 199.0824 5.34 HMDB0004400 5-Amino-levulinic acid TF04 132.06559 8.15 HMDB0001149 7-Methylguanine QI6910 166.0721 5.82 HMDB0000897 Acetaminophen QI3183 152.0704 2.03 HMDB0001859 Acisoga QI6827 185.1283 5.74 HMDB0061384 Adenosine QI6129 268.1036 5.06 HMDB0000050 Agmatine TF06 131.129257 9.31 HMDB0001432 Ala-Ala QI9242 161.0918 7.94 HMDB0003459 Alanine QI9114 90.0549 7.81 HMDB0000161 alpha-N-Phenylacetylglutamine QI5600 265.1178 4.61 HMDB0006344 alpha-Tocopherol QI856 431.3513 1.69 Aminoisobutyric acid TF03 104.07061 7.98 HMDB0001906 Anserine QI2355 241.1292 10.52 HMDB0000194 Arginine QI10095 175.1188 9.14 HMDB0000517 Asparagine QI9148 133.0607 7.87 HMDB0000168 Aspartic acid TF07 134.044815 8.18 HMDB0000191 beta-Alanine TF08 90.055016 8.21 HMDB0000056 Betaine QI10042 118.0862 9.02 HMDB0000043 Biliverdin QI3145 583.2546 2.02 HMDB0001008 C16 Sphingosine QI7012 272.258 5.9 C17 Sphinganine QI6942 288.2891 5.85 C20 Sphinganine QI6959 330.336 5.87 C20 Sphingosine QI6835 328.3203 5.74 C22 Sphingosine QI6717 356.3516 5.63 Caffeine QI4244 195.0876 2.93 HMDB0001847 CAR 10:1 QI8394 314.2319 7.23 CAR 12:0 QI8256 344.2788 7.02 HMDB0002250 CAR 12:1 QI8271 342.2632 7.04 HMDB0013326 CAR 14:0 QI8139 372.3101 6.87 HMDB0005066 CAR 14:1 QI8138 370.2945 6.87 HMDB0002014 CAR 14:2 QI8197 368.2788 6.94 HMDB0013331 CAR 16:0 QI8010 400.3414 6.76 HMDB0000222 CAR 18:0 QI7930 428.3726 6.65 HMDB0000848 CAR 18:1 QI7941 426.356999999999 6.67 HMDB0005065 CAR 18:2 QI7960 424.3414 6.72 HMDB0006469 CAR 2:0 QI9902 204.1228 8.69 HMDB0000201 CAR 20:4 QI7909 448.3415 6.62 HMDB0006455 CAR 3:0 QI9668 218.1385 8.36 HMDB0000824 CAR 4:0 QI9399 232.154 8.05 HMDB0002013 CAR 4:0;OH QI9975 248.1489 8.87 HMDB0013127 CAR 5:0 QI9131 246.1696 7.84 HMDB0000688 CAR 5:1 QI9197 244.154 7.91 HMDB0002366 CAR 8:0 QI8516 288.2164 7.38 HMDB0000791 CAR 9:0 QI8413 302.2319 7.25 HMDB0013288 CAR DC3:0;2Me QI9779 262.1281 8.56 HMDB0013133 CAR DC5:0 QI9650 276.1436 8.34 HMDB0013130 CAR DC6:0 QI9502 290.1593 8.16 Carnitine QI9958 162.1121 8.82 HMDB0000062 Cer 18:1;O2/14:0 QI1930 510.4879 1.91 Cer 18:1;O2/16:0 QI1859 538.5193 1.89 HMDB0004949 Cer 18:1;O2/16:1 QI1858 536.5037 1.89 Cer 18:1;O2/18:0 QI1789 566.5501 1.87 Cer 18:1;O2/18:1 QI1788 564.5344 1.87 Cer 18:1;O2/20:0 QI1728 594.5816 1.86 Cer 18:1;O2/20:1 QI1727 592.566 1.86 Cer 18:1;O2/22:0 QI1660 622.6126 1.84 Cer 18:1;O2/24:0 QI1616 650.6448 1.83 Cer 18:1;O2/24:1 QI1615 648.6282 1.83 HMDB0004953 Cholestenone QI1263 385.3458 1.76 Choline QI9618 104.1068 8.32 HMDB0000097 Choline phosphate TF22 184.073456 11.15 HMDB0001565 Citrulline QI9655 176.1028 8.35 HMDB0000904 Creatine QI9627 132.0767 8.33 HMDB0000064 Creatinine QI7837 114.0662 6.53 HMDB0000562 Cryptoxanthin QI799 552.433 1.68 Cytosine QI7459 112.0504 6.22 HMDB0000630 D-alpha-tocopherylquinone QI859 447.3824 1.69 DG 34:1 QI667 617.5129 1.62 HMDB0007102 DG 34:2 QI666 615.4971 1.62 HMDB0007103 DG 36:2 QI676 638.5717 1.62 DG 36:3 QI674 636.5556 1.62 DG 36:4 QI673 634.5397 1.62 DG 38:5 QI681 660.5559 1.62 Diethanolamine QI8756 106.0862 7.56 Dimethylarginine TF05 203.150314 9.92 HMDB0001539 Dimethylglycine QI9775 104.0705 8.56 HMDB0000092 D-N-Acetylgalactosamine QI6449 204.0866 5.39 Ectoine QI10012 143.0813 8.95 gamma-Aminobutyric acid TF12 104.07061 7.9 HMDB0000112 Glu-Ile QI8548 261.144 7.4 Glutamic acid QI8841 148.0601 7.59 HMDB0000148 Glutamine QI9356 147.0761 8.02 HMDB0000641 Gly-Arg QI10285 232.1401 9.57 glycidyl linoleate QI649 337.273 1.62 Glycine QI9214 76.0393 7.91 HMDB0000123 Glycocholic acid QI6330 466.3158 5.3 HMDB0000138 Glycodeoxycholic acid QI5153 450.3208 4.22 HMDB0000631 Gly-Pro QI10030 173.0919 8.98 Guanidoacetic acid QI9146 118.0612 7.87 HMDB0000128 Histamine QI10133 112.0868 9.23 HMDB0000870 Histidine QI10082 156.0766 9.12 HMDB0000177 Hydroxyproline QI9147 132.0655 7.87 HMDB0000725 Hypoxanthine QI5960 137.0454 4.87 HMDB0000157 Ile-Trp QI7527 318.1805 6.26 Ile-Val QI8161 231.17 6.89 Imidazolepropionic acid TF13 141.065903 7.69 HMDB0002271 Inosine QI5988 269.0876 4.9 HMDB0000195 Isoleucine TF14 132.101944 7.36 HMDB0000172 Kynurenic acid QI6307 190.0497 5.28 HMDB0000715 Lenticin QI8530 247.1437 7.39 Leucine TF15 132.101944 7.22 HMDB0000687 Leu-Leu QI7880 245.1856 6.58 Leu-Phe QI7890 279.1698 6.59 Linoleoyl-EA QI3027 324.2891 2.02 HMDB0012252 LPC 14:0 QI9277 468.3079 7.95 HMDB0010379 LPC 15:0 QI9171 482.3238 7.88 HMDB0011130 LPC 16:0 QI9104 496.3392 7.81 HMDB0010382 LPC 16:1 QI9155 494.3239 7.87 HMDB0010383 LPC 18:1 QI9044 522.3551 7.74 HMDB0002815 LPC 18:2 QI9091 520.3394 7.8 HMDB0010386 LPC 18:3 QI9108 518.3216 7.81 HMDB0010387 LPC 20:1 QI8977 550.3867 7.65 HMDB0010391 LPC 20:3_a QI8766 546.3534 7.56 HMDB0010393 LPC 20:4 QI9035 544.3392 7.73 HMDB0010395 LPC O-16:0 QI9236 482.36 7.93 LPC O-18:0 QI9107 510.3911 7.81 LPC P-16:0 or LPC O-16:1 QI8983 480.3444 7.66 HMDB0010407 LPC P-18:0 or LPC O-18:1 QI9139 508.3758 7.85 HMDB0013122 LPC(P-18:0)/LPC(O-18:1)_B QI8716 508.3759 7.54 HMDB0013122 LPE 16:0 QI7629 454.2922 6.33 HMDB0011503 LPE 16:1 QI7686 452.2765 6.36 LPE 17:0 QI7588 468.3079 6.3 LPE 18:0 QI7528 482.3236 6.26 HMDB0011130 LPE 18:1 QI7566 480.3079 6.28 HMDB0011506 LPE 18:2 QI7617 478.2923 6.32 HMDB0011507 LPE 18:3 QI7664 476.2754 6.34 HMDB0011478 LPE 20:0 QI9056 510.3551 7.76 HMDB0011511 LPE 20:3 QI7552 504.3075 6.27 LPE P-18:0 or LPE O-18:1 QI7371 466.3286 6.15 Lys-Gly QI10316 204.1341 9.72 Mesalamine QI4893 154.0496 3.98 Methionine QI8282 150.0581 7.05 HMDB0000696 Methionine sulfoxide QI9864 166.0531 8.63 HMDB0002005 Methylguanidine TF16 74.071331 7.04 HMDB0001522 Methylimidazoleacetic acid QI9972 141.0655 8.87 HMDB0002820 Monoethylglycinexylidide QI7538 207.149 6.27 HMDB0060656 myristoleate QI832 227.2004 1.69 HMDB0002000 N(6),N(6)-Dimethyl-lysine QI2292 175.1439 10.25 HMDB0013287 N(6)-Methyllysine QI10310 161.1282 9.68 HMDB0002038 N1,N12-Diacetylspermine QI2315 287.2436 10.4 HMDB0002172 N1-Acetylspermidine QI10353 188.1756 9.86 HMDB0001276 N1-Methyl-2-pyridone-5-carboxamide QI5303 153.0656 4.37 HMDB0004193 N2,N2-Dimethylguanosine QI6452 312.1296 5.39 HMDB0004824 N6-Acetyllysine QI9690 189.1232 8.4 HMDB0000206 N-6-Trimethyllysine QI2433 189.1596 11.21 HMDB0001325 N-acetyl-5-Aminosalicylic acid QI4404 196.0604 3.18 N-Acetylarginine QI9522 217.1293 8.19 HMDB0004620 N-Acetylaspartic acid QI5306 176.0552 4.37 N-Acetyl-D-galactosamine QI6450 222.0969 5.39 HMDB0000853 N-Acetylglutamic acid QI5334 190.0709 4.4 N-Acetylhistidine QI9657 198.0848 8.35 N-Acetylisoputreanine QI9520 203.1389 8.19 N-Acetylleucine QI4075 174.1123 2.68 N-Acetylornithine QI9708 175.1076 8.43 HMDB0003357 N-Acetylputrescine QI9306 131.1178 7.98 HMDB0002064 Nicotinic acid QI4708 124.0395 3.71 HMDB0001488 N-Lauroylglycine QI3792 258.205999999999 2.41 HMDB0013272 N-methylhistamine TF19 126.102642 9.78 HMDB0061685 N-Methyl-proline QI9894 130.0862 8.67 O-ethyl-homoserine QI8651 148.0965 7.49 Oleoyl-EA QI2836 326.3047 2.01 Ornithine QI10160 133.0971 9.26 HMDB0000214 Palmitoyl-EA QI3264 300.2891 2.03 Pantothenic acid QI4301 220.1177 3.02 HMDB0000210 PC 32:0 QI7996 734.569 6.75 PC 34:2 QI7790 758.5678 6.47 PC 34:3 QI7955 756.5521 6.71 HMDB0008006 PC 36:2 TF09 786.597778 6.77 HMDB0008039 PC O-18:0 (C16-PAF) QI9014 524.3708 7.7 HMDB0010384 PC O-32:0 QI8028 720.5893 6.77 PC P-32:0 or PC O-32:1 QI7978 718.5733 6.74 PC P-34:0 or PC O-34:1 QI7965 746.6058 6.72 PC P-34:1 or PC O-34:2 QI7963 744.5895 6.72 PC P-34:2 or PC O-34:3 QI7927 742.5737 6.64 HMDB0011211 PE 34:2 QI6639 716.5214 5.56 HMDB0008928 PE P-34:1 or PE O-34:2 QI6586 702.5429 5.51 HMDB0008952 PE P-34:2 or PE O-34:3 QI6597 700.5263 5.52 HMDB0011343 PE P-36:2 or PE O-36:3 QI6557 728.5583 5.48 HMDB0011441 Phe-Ile QI7653 279.1698 6.34 Phenylalanine TF20 166.086319 6.97 HMDB0000159 Phenylalanine-d8 [iSTD] TF21 174.136505 6.98 internal standard Phe-Phe QI7562 313.154 6.28 Phe-Trp QI7347 352.1649 6.13 Pipecolic acid QI9353 130.0861 8.02 HMDB0000716 Piperine QI2776 286.1432 2 HMDB0029377 Pro-Ala/Ala-Pro QI9519 187.1076 8.19 Pro-Gly QI9743 173.0919 8.5 Proline QI9469 116.0706 8.14 HMDB0000162 Proline betaine QI10189 144.1016 9.31 HMDB0004827 Retinol QI575 269.2259 1.58 Ribothymidine TF23 259.092377 2.99 HMDB0000884 Serine QI8955 106.0498 7.64 HMDB0000187 Serotonin QI7639 177.1021 6.34 HMDB0000259 SM 18:1;O2/14:0 QI8543 675.5421 7.39 HMDB0012097 SM 18:1;O2/16:0 QI8417 703.5735 7.25 HMDB0010169 SM 18:1;O2/16:1 QI8423 701.5579 7.26 HMDB0029216 SM 18:1;O2/18:3 QI8439 725.5557 7.29 S-Methylcysteine S-oxide QI9788 152.0383 8.58 sn-Glycero-3-phosphocholine QI2337 258.1097 10.45 HMDB0000086 Solanidine QI7149 398.3409 5.99 Sphinganine QI6951 302.3047 5.86 HMDB0000269 Stearamide QI2145 284.2943 1.97 Symmetric dimethyl-arginine TF24 203.150299 9.82 HMDB0003334 Targinine QI10218 189.1345 9.37 HMDB0029416 Taurine QI7278 126.022 6.08 HMDB0000251 Tetradecylamine QI7090 214.2527 5.95 Theobromine QI4481 181.0718 3.28 Thiamine QI10333 265.1113 9.78 HMDB0000235 Threonine QI8758 120.0658 7.56 HMDB0000167 threosphingosine QI2965 300.2893 6.01 HMDB0000252 tridecylamine QI6985 200.2372 5.89 Triethanolamine QI9047 150.1122 7.75 Trigonelline QI9989 138.0547 8.92 HMDB0000875 Tryptophan TF26 205.097137 6.76 HMDB0000929 Tyrosine TF27 182.081299 7.08 HMDB0000158 Ureidopropionic acid TF18 133.060837 4.32 HMDB0000026 Uric acid QI5231 169.0353 4.29 HMDB0000289 Urocanic acid QI5433 139.0499 4.51 HMDB0000301 Val-Arg/Val-Arg QI10181 274.1869 9.29 Valine TF28 118.086243 7.67 HMDB0000883 Valine-d8 [iSTD] TF29 126.136513 7.69 internal standard Xanthine QI4772 153.0405 3.81 HMDB0000292 1-Methyladenosine QI9030 282.1192 7.72 HMDB0003331 4-Aminohippuric acid QI3671 195.0764 2.38 HMDB0001867 4-Guanidinobutanoic acid QI8490 146.0921 7.35 HMDB0003464 7-Methylxanthine QI4689 167.0562 3.68 HMDB0001991 Allantoin QI3388 159.051385 3.6956 HMDB0000462 Cortisol QI3295 363.2158 2.03 HMDB0000063 Cortisone QI3294 361.2003 2.03 HMDB0002802 Cystine TF11 241.031036 9.29 HMDB0000192 DMGV QI1911 202.118762 8.07575 HMDB0240212 Homoarginine QI10131 189.1345 9.22 HMDB0000670 Hypotaurine QI9327 110.0269 8 HMDB0000965 Lysine QI2126 169.0948 9.58 HMDB0000182 Metronidazole QI4151 172.0714 2.76 HMDB0015052 N4-Acetylcytidine QI5235 286.1028 4.29 HMDB0005923 Niacinamide QI4791 123.0556 3.84 HMDB0001406 Pseudouridine QI5131 245.0765 4.2 HMDB0000767 2-Aminooctanoic acid QI7794 160.132999999999 6.48 HMDB0000991 p-Acetamidophenylglucuronide QI6406 328.102 5.36 HMDB0010316 CAR 6:0 QI8883 260.1852 7.61 HMDB0000705 CAR 7:0 TF10 274.200958 7.64 HMDB0013238 CAR 10:0 QI8356 316.2476 7.19 HMDB0000651 CAR 26:0 QI7666 540.4985 6.34 HMDB0006347 Hippuric acid QI4011 180.0653 2.6 HMDB0000714 N-Acetyl-D-tryptophan TF17 247.1076125 2.91 HMDB0013713 Trimethylamine N-oxide TF25 76.075737 8.32 HMDB0000925 LPC 20:5 QI9094 542.3218 7.8 HMDB0010397 LPC 20:3_b QI8116 546.3536783 7.776166667 HMDB0010393 LPC 22:6 QI9007 568.3388 7.69 HMDB0010404 LPC 22:5 QI8995 570.355 7.68 HMDB0010403 LPE 20:4 QI7551 502.2924 6.27 HMDB0011517 LPE 20:1 QI9090 508.3396 7.8 HMDB0011512 LPE 22:6 QI7506 526.2926 6.24 HMDB0011526 PC 30:0 QI8040 706.5371 6.78 HMDB0007869 PC 32:2 QI7994 730.5372 6.75 HMDB0007874 PC 34:4 QI8013 754.5356 6.76 HMDB0007883 PC P-36:4 or PC O-36:5 QI7869 766.5729 6.56 HMDB0011220 PC P-38:6 or PC O-38:7 QI7845 790.573 6.53 HMDB0011229 PC P-38:5 or PC O-38:6 QI7835 792.5888 6.52 HMDB0011319 PE 34:0 QI8027 720.5529 6.77 HMDB0008925 PE 36:4 QI6573 740.5217 5.49 HMDB0008937 PE 36:2 QI6611 744.5531 5.53 HMDB0008994 PE 38:6 QI6560 764.5208 5.48 HMDB0009102 PE 38:4 QI6545 768.5523 5.46 HMDB0009003 PE 40:6 QI6516 792.5526 5.44 HMDB0009012 PE P-36:4 or PE O-36:5 QI6528 724.5266 5.45 HMDB0011410 PE P-38:6 or PE O-38:7 QI6487 748.5258 5.42 HMDB0011420 PE P-38:5 or PE O-38:6 QI6488 750.5416 5.42 HMDB0011387 PE P-38:4 or PE O-38:5 QI6489 752.5574 5.42 HMDB0011386 PE P-40:6 or PE O-40:7 QI6460 776.5576 5.39 HMDB0011394 PS P-36:1 or PS O-36:2 QI8079 774.5629 6.82 SM 18:1;O2/18:1 QI8377 729.5895 7.21 HMDB0012101 SM 18:1;O2/18:0 QI8363 731.6053 7.2 HMDB0001348 SM 18:1;O2/20:0 QI8329 759.6359 7.13 HMDB0012102 SM 18:1;O2/22:0 QI8307 787.6678 7.09 HMDB0012103 METABOLITES_END #END