#METABOLOMICS WORKBENCH Qiuhua_20231221_040059 DATATRACK_ID:4546 STUDY_ID:ST003028 ANALYSIS_ID:AN004965 PROJECT_ID:PR001881 VERSION 1 CREATED_ON January 2, 2024, 11:58 am #PROJECT PR:PROJECT_TITLE Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to PR:PROJECT_TITLE enhance colorectal cancer progression PR:PROJECT_SUMMARY Colorectal cancer (CRC) development and outcome are impacted by modifiable risk PR:PROJECT_SUMMARY factors, including psychological stress. The gut microbiota has also been shown PR:PROJECT_SUMMARY to be linked to psychological factors. Here, we found a marked deteriorative PR:PROJECT_SUMMARY effect of chronic stress in multiple CRC models, including chemically-induced PR:PROJECT_SUMMARY (AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models. PR:PROJECT_SUMMARY RNA-seq data from colon tissues revealed that expression of stemness-related PR:PROJECT_SUMMARY genes was upregulated in the stressed CRC group by activated β-catenin PR:PROJECT_SUMMARY signaling, which was further confirmed by results from ex vivo organoid analyses PR:PROJECT_SUMMARY as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing PR:PROJECT_SUMMARY of the gut microbiota showed that chronic stress disrupted gut microbes, and PR:PROJECT_SUMMARY antibiotic treatment and fecal microbiota transplantation abolished the PR:PROJECT_SUMMARY stimulatory effects of chronic stress on CRC progression. Stressed CRC mice PR:PROJECT_SUMMARY displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii) PR:PROJECT_SUMMARY abundance, which was inversely correlated with tumor load. Moreover, PR:PROJECT_SUMMARY protocatechuic acid (PCA) was identified as a beneficial metabolite produced by PR:PROJECT_SUMMARY L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis. PR:PROJECT_SUMMARY Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC PR:PROJECT_SUMMARY progression by decreasing β-catenin expression. Furthermore, PCA activated the PR:PROJECT_SUMMARY cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic PR:PROJECT_SUMMARY stress on CRC. Altogether, these data identify that stress impacts the gut PR:PROJECT_SUMMARY microbiome to support CRC progression. PR:INSTITUTE China Pharmaceutical University PR:LAST_NAME Cao PR:FIRST_NAME Qiuhua PR:ADDRESS No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China PR:EMAIL 1520210058@cpu.edu.cn PR:PHONE +86-25-86185622 #STUDY ST:STUDY_TITLE Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to ST:STUDY_TITLE enhance colorectal cancer progression ST:STUDY_SUMMARY Colorectal cancer (CRC) development and outcome are impacted by modifiable risk ST:STUDY_SUMMARY factors, including psychological stress. The gut microbiota has also been shown ST:STUDY_SUMMARY to be linked to psychological factors. Here, we found a marked deteriorative ST:STUDY_SUMMARY effect of chronic stress in multiple CRC models, including chemically-induced ST:STUDY_SUMMARY (AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models. ST:STUDY_SUMMARY RNA-seq data from colon tissues revealed that expression of stemness-related ST:STUDY_SUMMARY genes was upregulated in the stressed CRC group by activated β-catenin ST:STUDY_SUMMARY signaling, which was further confirmed by results from ex vivo organoid analyses ST:STUDY_SUMMARY as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing ST:STUDY_SUMMARY of the gut microbiota showed that chronic stress disrupted gut microbes, and ST:STUDY_SUMMARY antibiotic treatment and fecal microbiota transplantation abolished the ST:STUDY_SUMMARY stimulatory effects of chronic stress on CRC progression. Stressed CRC mice ST:STUDY_SUMMARY displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii) ST:STUDY_SUMMARY abundance, which was inversely correlated with tumor load. Moreover, ST:STUDY_SUMMARY protocatechuic acid (PCA) was identified as a beneficial metabolite produced by ST:STUDY_SUMMARY L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis. ST:STUDY_SUMMARY Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC ST:STUDY_SUMMARY progression by decreasing β-catenin expression. Furthermore, PCA activated the ST:STUDY_SUMMARY cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic ST:STUDY_SUMMARY stress on CRC. Altogether, these data identify that stress impacts the gut ST:STUDY_SUMMARY microbiome to support CRC progression. ST:INSTITUTE China Pharmaceutical University ST:LAST_NAME Cao ST:FIRST_NAME Qiuhua ST:ADDRESS No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China ST:EMAIL 1520210058@cpu.edu.cn ST:PHONE +86-25-86185622 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - A28 Treatment:AOM/DSS Genotype=Wild-type; RAW_FILE_NAME=A28_N.mzML A28_P.mzML SUBJECT_SAMPLE_FACTORS - A30 Treatment:AOM/DSS Genotype=Wild-type; RAW_FILE_NAME=A30_N.mzML A30_P.mzML SUBJECT_SAMPLE_FACTORS - A40 Treatment:AOM/DSS Genotype=Wild-type; RAW_FILE_NAME=A40_N.mzML A40_P.mzML SUBJECT_SAMPLE_FACTORS - A42 Treatment:AOM/DSS Genotype=Wild-type; RAW_FILE_NAME=A42_N.mzML A42_P.mzML SUBJECT_SAMPLE_FACTORS - A49 Treatment:AOM/DSS Genotype=Wild-type; RAW_FILE_NAME=A49_N.mzML A49_P.mzML SUBJECT_SAMPLE_FACTORS - AS53 Treatment:AOM/DSS and chronic restraint stress Genotype=Wild-type; RAW_FILE_NAME=AS53_N.mzML AS53_P.mzML SUBJECT_SAMPLE_FACTORS - AS58 Treatment:AOM/DSS and chronic restraint stress Genotype=Wild-type; RAW_FILE_NAME=AS58_N.mzML AS58_P.mzML SUBJECT_SAMPLE_FACTORS - AS63 Treatment:AOM/DSS and chronic restraint stress Genotype=Wild-type; RAW_FILE_NAME=AS63_N.mzML AS63_P.mzML SUBJECT_SAMPLE_FACTORS - AS78 Treatment:AOM/DSS and chronic restraint stress Genotype=Wild-type; RAW_FILE_NAME=AS78_N.mzML AS78_P.mzML SUBJECT_SAMPLE_FACTORS - AS153 Treatment:AOM/DSS and chronic restraint stress Genotype=Wild-type; RAW_FILE_NAME=AS153_N.mzM AS153_P.mzML #COLLECTION CO:COLLECTION_SUMMARY The colons were dissected and washed, and then flash-frozen in liquid N2 CO:SAMPLE_TYPE Colon #TREATMENT TR:TREATMENT_SUMMARY The mice were intraperitoneally injected with 10 mg/kg azoxymethane (AOM) on the TR:TREATMENT_SUMMARY first day and then given 2% dextran sulfate sodium (DSS) for one week and water TR:TREATMENT_SUMMARY for two weeks (three cycles). And the stressed mice were confined in a TR:TREATMENT_SUMMARY ventilated 50 mL tube and stressed for 3-4 h daily. All mice were dissected 8 TR:TREATMENT_SUMMARY weeks after the start of the experiment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample was thawed on ice. Take 50 mg of one sample and homogenize it with 1000 SP:SAMPLEPREP_SUMMARY μl of ice-cold methanol/water (70%, v/v). Add cold steel balls to the mixture SP:SAMPLEPREP_SUMMARY and homogenate for at 30 Hz for 3 min. Whirl the mixture for 1 min, and then SP:SAMPLEPREP_SUMMARY centrifuge it with 12,000 rpm at 4°C for 10 min. The collected supernatant will SP:SAMPLEPREP_SUMMARY be used for LC-MS/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME SCIEX ExionLC AD CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A water (0.04% acetic acid) CH:SOLVENT_B acetonitrile (0.04% acetic acid) CH:FLOW_GRADIENT 0.4 mL/min CH:FLOW_RATE 95:5 V/V at 0 min, 5:95 V/V at 11.0 min, 5:95 V/V at 12.0 min, 95:5 V/V at 12.1 CH:FLOW_RATE min, 95:5 V/V at 14.0 min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS In this study, we performed extensive targeted detection of metabolites in the MS:MS_COMMENTS colon using MRM scanning modalities. Therefore, we did not perform MS/MS data MS:MS_COMMENTS annotation. In the MRM mode, the quadrupole firstly screens the precursor ion MS:MS_COMMENTS (parent ion) of the target substance and excludes the ions corresponding to MS:MS_COMMENTS other molecular weight substances in order to preliminarily exclude the MS:MS_COMMENTS interference; the precursor ion is induced to ionize by the collision chamber MS:MS_COMMENTS and breaks off to form a lot of fragment ions, and the fragment ions are then MS:MS_COMMENTS filtered through the triple quadrupole to select a desired characteristic MS:MS_COMMENTS fragment ion and exclude the interference of non-target ions. We used MultiQuant MS:MS_COMMENTS software to analyze the data. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS count per second (cps) MS_METABOLITE_DATA_START Samples A28 A30 A40 A42 A49 AS53 AS58 AS63 AS78 AS153 Factors Treatment:AOM/DSS Treatment:AOM/DSS Treatment:AOM/DSS Treatment:AOM/DSS Treatment:AOM/DSS Treatment:AOM/DSS and chronic restraint stress Treatment:AOM/DSS and chronic restraint stress Treatment:AOM/DSS and chronic restraint stress Treatment:AOM/DSS and chronic restraint stress Treatment:AOM/DSS and chronic restraint stress D-Homocysteine 2098100 1452000 1695700 596720 496930 775680 972080 1462900 745400 712740 Glycine 2696300 3179000 3194300 2972100 3331100 3376900 3373200 4164200 4268500 4680200 L-Cystine 240360 276850 645420 258330 542460 758980 302780 438960 612780 498850 L-Tyrosine 152840000 133710000 159120000 157130000 134570000 157600000 171840000 183020000 116810000 156300000 L-Lysine 56630000 54072000 61591000 51194000 54964000 51723000 52075000 66345000 39540000 58510000 L-Ornithine 564500 525550 589560 413720 505400 866270 602140 815490 470390 830980 L-Alanine 55715000 52863000 62198000 59159000 58370000 58519000 55151000 58201000 67461000 61027000 L-Citrulline 6167400 5292500 7805000 5256400 3783200 9794300 7370500 6501900 8079100 8624300 L-Histidine 39315000 31855000 41751000 42212000 40439000 39013000 40261000 51549000 37593000 46421000 L-Methionine 34720000 27780000 34117000 36859000 32103000 35143000 38219000 36572000 25389000 32937000 L-Phenylalanine 409010000 385380000 395590000 402300000 400720000 385400000 396870000 409580000 360940000 395610000 L-Proline 73105000 67853000 74658000 93490000 59095000 74119000 81396000 86673000 69363000 72148000 L-Pyroglutamic Acid 7538500 10082000 8658800 9467700 10020000 9313100 9875400 9144300 9342900 10603000 L-Tryptophan 47947000 43410000 45698000 45802000 32568000 32549000 42550000 50177000 24058000 32543000 L-Valine 117210000 111340000 130990000 126840000 107450000 126840000 136930000 154000000 91283000 125470000 (5-L-Glutamyl)-L-Amino Acid 157930 235740 323030 262740 169620 403840 318940 369130 185430 259360 Cysteamine 12284 18321 10912 14292 22924 21138 19605 10441 12703 26482 3-Chloro-L-Tyrosine 46731 43853 47787 51804 56123 54711 45411 51035 50845 53380 3-Hydroxy-3-Methylpentane-1,5-Dioic Acid 945950 1536700 1023700 967370 895570 705600 1402100 715770 534430 850100 3-N-Methyl-L-Histidine 249250 257030 280890 361510 1224000 455720 339740 328520 357150 409990 5-Hydroxy-L-Tryptophan 788330 771070 847970 760870 729020 690280 802750 876860 607160 681790 5-Oxoproline 1582800 1908600 1433700 2109700 1351400 2032500 2143400 2058100 972140 2451200 Asp-Phe 30033 33770 43656 21305 25506 47824 37885 40018 23977 23240 Beta-Alanine 496110 486230 520650 594730 568730 535720 494010 514110 529640 528590 Betaine 49940000 61380000 53329000 68826000 59368000 58696000 61018000 80675000 81475000 99334000 Glutathione Oxidized 27561000 25398000 32211000 41798000 20869000 22529000 30324000 32935000 10158000 13640000 Glutathione Reducedform 135190000 154990000 104250000 144600000 110160000 101400000 150360000 106160000 96933000 112320000 Histamine 325380 727010 171770 63267 6092200 4045900 445060 328520 1187600 1365600 L-Cystathionine 2701400 3339100 4110200 4426100 3630700 4097500 4156900 4578200 7054500 5091100 L-Cysteine 891200 1303100 1154600 871100 1025800 1186900 1167400 1102400 1204900 1452000 L-Dopa 45472 63205 56519 31892 67849 46038 54924 60571 49871 27335 L-Glutamine 57360000 52094000 59099000 50449000 51458000 52723000 50457000 62670000 44420000 53488000 L-Homocitrulline 149120 91852 234430 110630 48547 130980 161380 119430 75463 68502 L-Homocystine 475080 532540 363030 216390 260400 143010 260290 165830 164060 184240 L-Saccharopine 256300 286530 244440 167080 305880 250510 193120 211090 236020 300210 L-Theanine 7747800 6660500 9216500 7434700 8585200 8589500 7478600 8692200 8957500 8588800 Methionine Sulfoxide 35049 43340 59292 54735 42750 67393 50024 42041 85923 66648 N,N-Dimethylglycine 16996000 17382000 18899000 17607000 15455000 17546000 17690000 20673000 16366000 17599000 N6-Acetyl-L-Lysine 1844600 1168300 2362900 1262100 836930 1184300 1354000 1626700 682970 969370 N-Acetylaspartate 1316100 1310700 891920 1033600 1139900 1205000 929750 1237400 840060 870320 N-Acetylcysteine 26059 12070 23166 18490 18666 29196 20216 23079 15706 14555 N-Acetylmannosamine 300050 556500 319310 303060 209930 429100 589960 480910 375780 363200 N-Acetylputrescine 22498 19839 32649 21727 28379 20419 27857 32442 17439 19541 N-Glycyl-L-Leucine 7866000 10030000 6737800 3948900 3477600 2319500 6902100 3360600 2415900 2667600 N-Propionylglycine 30193 21858 31257 34797 20297 34211 25535 27464 26409 28423 Nα-Acetyl-L-Arginine 97798 159060 92852 99527 30727 101230 128010 63554 77324 63365 Phenylacetyl-L-Glutamine 18552 14662 19854 28750 9749.5 29453 8802.7 37770 8040.3 20195 S-Adenosyl-L-Methionine 128070 96917 123430 123760 139530 47237 65593 157320 80173 120640 Serotonin 3678900 2735800 959280 2197500 1858500 842050 5822900 2825400 424050 2094600 Trimethylamine N-Oxide 1578100 1125300 1067300 1010800 2131200 1327500 992670 740040 961920 1137300 Urea 19489000 13928000 11925000 11881000 13432000 6695300 10521000 12634000 9105200 21173000 L-Alanyl-L-Lysine 134230 197040 210390 288690 329290 451420 334330 324430 280680 437220 N-Acetylhistamine 10013000 12528000 11619000 11735000 10318000 12707000 12152000 13858000 10244000 9503300 P-Coumaraldehyde 686850 434670 2180200 597970 120460 68895 1277800 191400 432560 85733 Syringic Acid 13011 11637 13847 23928 13058 9706.3 15747 36348 10937 49439 Methyl Benzoate 34580 28833 32590 9 9 62571 52323 14720 62991 9 (3,4-Dimethoxyphenyl) Acetic Acid 17045 14237 14288 16864 15641 14969 12360 18595 13661 14182 Phthalic Acid 13618000 11116000 12221000 13637000 11602000 11272000 12244000 14356000 8646100 12225000 1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 2686500 2889800 2087100 2582900 2398700 3564200 3961900 3542300 3124400 3906300 2-Picolinic Acid 2805600 11368000 2589400 1080300 3064200 4235700 3840400 6016700 2047100 444050 4-Pyridoxic Acid 378370 683040 391190 354790 116500 488350 400780 461780 425100 137020 6-Hydroxynicotinic Acid 20587 41142 30551 39999 28352 23719 36222 32408 22126 15796 Acetylcholine Chloride 2149200 1568200 1639800 2400700 1475100 965580 1694900 537330 1781200 919410 Choline 2680400 2497000 2771800 2648100 2576600 2712600 2681000 3143500 2472500 2681800 1,5-Diaminopentane 23694 36819 30845 33501 28594 40822 43225 37074 41527 38620 Putrescine 715090 749020 634000 696020 563070 724710 795550 811330 852820 668400 Diethanolamine 1215100 1129800 1853400 1241300 1791700 1734600 1519600 1665400 2548000 2177300 Phenethylamine 832070 678470 702380 843310 683170 666030 737460 829900 505800 698380 Protocatechuic Acid 14582 13893 23238 13097 12730 9 11859 5590.5 9 7556.1 Biotin 79794 240760 139290 161500 84490 160160 176700 215040 123850 140010 1-Methyladenine 20030 32960 16853 15293 5883 19009 30828 28938 14282 11119 1-Methylhistidine 749510 651260 699330 801840 769520 465250 503410 650370 517510 866810 1-Methylxanthine 35551 57458 114950 14671 60399 49921 70044 73665 64232 41879 2'-Deoxyadenosine-5'-Monophosphate 650150 870190 824950 1085300 419850 633180 917840 1385000 511250 736110 2'-Deoxyinosine 252330 250800 199640 251910 197610 210350 341710 496740 305240 233000 2-Hydroxy-6-Aminopurine 24750000 25636000 16268000 25475000 15967000 15170000 26642000 20555000 9018200 20137000 3'-Aenylic Acid 30755000 75638000 35990000 37254000 25618000 19453000 91571000 51676000 47106000 40117000 5,6-Dihydro-5-Methyluracil 1265900 1153300 1189800 1389500 1123400 1225900 1242200 1230600 855590 1347800 5-Methylcytosine 89434 68730 69174 111100 62418 129090 100030 122340 90789 102760 5-Methyluridine 252330 359720 290650 375990 239870 374600 474280 440200 384420 588200 7-Methylxanthine 27320 24566 25245 33998 23705 22499 30933 44767 15951 26247 8-Hydroxyguanosine 7273 20885 28761 14514 9 15583 22067 11393 37810 9 Adenine 6607900 10335000 7278100 5321100 4788500 10253000 10100000 11835000 6978100 5876800 Adenosine 84279000 95083000 63803000 91537000 71324000 85389000 110920000 105540000 64243000 91400000 Cytidine 5237800 3400700 3091600 7074800 4771500 5159100 4814200 4760100 3860400 6118300 Cytidine-5-Monophosphate 11454000 12070000 16253000 11559000 8788500 9253000 14001000 12365000 8384300 12309000 Cytosine 1381400 902940 1654500 1598300 1319100 1309500 790210 1268300 1278100 910280 Deoxyguanosine 193960 187090 179760 207260 151630 252780 145750 297390 125930 172390 Guanosine 35709000 40255000 23916000 39008000 25427000 22461000 44208000 31943000 16256000 35834000 Guanosine 3',5'-Cyclic Monophosphate 9 24858 41722 37100 9 9 9 9 9 9 Guanosine Monophosphate 3936200 11417000 4368200 5926800 3129200 1994000 10655000 6357000 4107500 5617800 Nicotinic Acid Adenine Dinucleotide 162300 280240 306090 180440 140240 263870 286660 302270 106010 134110 Purine 1284600 1057000 1146300 1295800 1059200 1004300 1097500 1281100 758880 1042300 Pyrimidinefreebase 165680 123850 121460 137040 134480 107120 123710 121000 110000 109180 Thymidine 100190 104290 101430 143730 83381 154950 291610 148150 62916 151650 Thymine 2129900 3277200 2897900 3027800 2500400 2542300 2621500 3959500 3486600 3714300 Β-Nicotinamide Mononucleotide 133010 145440 107810 34819 54217 95337 72463 40400 51240 35887 3,3',5-Triiodo-L-Thyronine 68080 23130 33044 16643 11117 24668 24061 20543 6842.9 7321.8 L-Thyroxine 20906 25342 34047 15950 13690 14717 13539 17238 10176 15837 Metanephrine 18130 13745 19225 19427 16931 23326 27445 20176 16532 20524 Norepinephrine 923230 1151100 1034200 1055800 986260 1073700 1043000 966980 930020 823170 L-Carnitine 20149000 19043000 19460000 21897000 21438000 17605000 17314000 20895000 22543000 26842000 Melatonin 2786800 3354000 2534200 2557500 1357300 2556800 4969500 2542000 1683500 1727000 N-Acetyl-5-Hydroxytryptamine 131360 139040 95015 140240 108290 87541 106660 116060 47834 93603 Dl-Threitol 64473 57346 33229 59741 57193 34735 69629 38832 35654 51769 D-Mannitol 290940 231120 246750 170850 187150 227850 171060 196740 190840 217140 Maltose 401530 294180 301390 263480 64500 304670 328750 461860 9 34356 D-Glucono-1,5-Lactone 380910 365410 384020 360890 309370 390370 262790 357470 357360 386450 Gluconic Acid 101140 67932 29296 36150 28483 95257 31198 36162 94443 84184 Vitamin D3 20715 14018 20794 20551 21057 17592 19050 20196 20369 24034 L-Ascorbate 400520 377430 508340 389330 711950 429150 372360 448120 332940 384670 Pyridoxine 26157 51912 20362 9 6619.2 81382 34174 29174 53438 13511 Orotic Acid 373520 267830 367660 463330 380550 496030 386120 408190 272720 452590 Nicotinamide 296350000 235090000 257910000 293850000 254330000 239170000 263110000 276410000 202540000 243060000 4-Oxoretinol 10619 12087 12987 9 9 13715 13716 27187 8525.2 7184.7 All-Trans-13,14-Dihydroretinol 270720 518920 907750 295800 361770 368720 217330 363470 180260 359770 Nicotinuric Acid 34682 9 37991 44437 9 9 51027 67055 9 66079 Riboflavin 9412900 8957300 12004000 9794400 7029000 8656900 7825600 9598200 6684900 5924400 Trigonelline 727920 652680 558770 447590 448290 593270 686930 418680 789110 394200 5-Hydroxyindole-3-Acetic Acid 11179000 18829000 11217000 7484400 3903500 14309000 10513000 11336000 12802000 3344600 5-Hydroxytryptophol 2718700 1947200 1078000 5217600 3411300 1625600 1386200 2673900 659490 2213500 Indole-3-Acetic Acid 6482200 6545000 7136600 6165300 5479000 5587600 6063600 7172100 4912500 5647700 1,3-Diaminopropane 40455 41405 56797 53440 58202 37647 44280 62235 57305 52726 2,6-Diaminooimelic Acid 234060 217490 331560 255410 205330 216070 239490 227560 295400 210030 2-Aminoethanesulfinic Acid 876720 1005100 1059300 1676700 1102700 788590 1017800 1162900 859090 1096400 4-Guanidinobutyric Acid 46591000 36437000 36021000 46726000 31247000 24021000 37402000 10193000 43317000 18012000 5-Aminovaleric Acid 1114600 841220 1480800 786440 939990 1450900 778260 1078200 1106500 605780 6-Aminocaproic Acid 59945000 55805000 58189000 62079000 52376000 55473000 62893000 67547000 43520000 60721000 7-Methyluric Acid 1215900 1273800 1303400 1239100 1263700 1308100 1289000 1198000 1148600 1241300 Chlorogenic Acid 23456 10341 18154 7483.4 3728.5 13309 19677 38146 25904 7481.3 Creatinine 1742000 1504200 1215300 1343300 2156600 1485300 1161700 1240700 1403900 1495500 D-2-Aminobutyric Acid 18279000 17592000 20782000 19507000 16661000 19617000 17610000 19719000 15050000 17210000 Dl-2-Aminooctanoic Acid 727500 872940 499870 983600 725550 1004900 812820 914890 1025100 1267000 Dodecanedioic Aicd 31304 86850 34667 54667 22085 54444 45351 44553 40097 31025 D-Pipecolinic Acid 6077400 6803900 6135900 6223500 7452500 6002600 7611400 6344100 8301400 7884600 Guanidineacetic Acid 1167300 950200 1746400 862900 1111800 1725100 943470 1224000 1172500 675270 Hippuric Acid 1465600 1837000 3151600 3379000 1608500 2692900 5533400 7779900 2456500 4940600 Homovanillic Acid 17164000 17070000 19332000 21615000 17425000 19798000 22689000 24149000 14290000 20534000 Kinurenine 4655000 3316000 4113400 1438900 1137100 1760900 2192600 3574100 1721400 1814800 Kynurenic Acid 141560 136250 135420 144850 103460 105140 121520 145390 74047 104240 L-2-Aminobutyric Acid 18563000 17187000 20176000 19131000 16649000 18744000 18508000 23290000 15207000 16820000 L-Homoserine 20333000 19443000 24623000 22700000 19428000 23442000 25197000 24179000 27352000 27155000 Maleic Acid 4039300 3965000 4329300 5380500 3969100 4136800 4430300 5530000 6203300 4866900 N'-Formylkynurenine 78327 55843 105780 42433 28422 43977 50209 85437 23583 155730 P-Aminohippuric Acid 9 9 4773.7 5650.7 9 9 4590.9 6997 9 5945.8 Sebacate 38284 42226 33287 26313 19727 43087 27292 24138 29038 18667 Subericacid 76481 108330 115560 73185 61164 102460 71570 69334 72588 63318 Cinnamic Acid 7687200 6365200 6635000 7562500 6407000 6156100 6903100 7953700 4764300 6466900 Uric Acid 840330 998960 955920 937980 977120 1087600 596480 937810 982650 889260 Lysopc 14:0 5668300 7907500 6284100 8101500 6881600 4477700 5639600 8648800 2820300 4672700 Lysopc 16:0 327200000 355200000 375480000 285520000 284510000 283400000 386960000 365510000 280800000 255890000 Lysopc 16:1 71640000 77651000 44965000 75816000 88222000 48285000 63189000 84296000 34034000 57351000 Lysopc 18:0 391290000 456360000 473140000 280280000 285780000 379590000 456240000 441700000 350260000 269180000 Lysopc 18:1 316940000 353730000 351270000 330440000 314610000 291710000 355620000 385780000 290640000 282200000 Lysopc 18:2 57395000 79960000 86974000 40814000 41492000 43136000 74419000 81555000 50141000 40335000 Lysopc 20:1 30501000 46769000 37269000 31535000 29387000 24581000 35564000 56619000 23352000 25079000 Lysopc 20:2 24755000 36626000 39461000 18243000 18438000 18833000 30157000 44650000 18107000 16905000 Methyl Nicotinate 236330 550260 164960 113340 200390 167810 114900 323800 34513 23500 Urocanic Acid 153350 299760 222100 220900 664130 281920 238040 448490 121270 141670 Pipecolinic Acid 4031700 4090300 5453700 5586400 6079000 7722700 6131000 6884700 6412300 7961400 4-Hydroxybenzaldehyde 17519000 16118000 18709000 20755000 16476000 18781000 19385000 21847000 12114000 19088000 Taurocholic Acid Sodium Salt Hydrate 710590 679860 728860 756260 634490 648100 584570 705050 668020 649570 4-(Aminomethyl)-5-(Hydroxymethyl)-2-Methylpyridin-3-Ol 4703.2 17009 19411 6899.6 5223.6 21870 15423 17675 9 11809 Acetaminophen Glucuronide 80842 20883 42133 29435 6941.8 98051 55349 24508 35494 11828 N-Acetylglycine 78819000 112210000 82645000 99693000 90746000 82341000 99354000 113810000 123640000 136370000 Cyclic Amp 1932200 2018900 2005500 1383400 960040 1363600 1242500 1587600 686720 1077400 N6-Succinyl Adenosine 46069000 45390000 43506000 45329000 26419000 31154000 42539000 40848000 38059000 34659000 3-Hydroxyhippuric Acid 11869 20091 58751 21430 24447 24523 58075 79581 20812 40050 2-(Dimethylamino)Guanosine 510420 692730 502980 786760 555160 768450 457930 855390 478990 799590 7-Methylguanine 197140000 171440000 182320000 196010000 176970000 172780000 184710000 207750000 138180000 177800000 Β-Pseudouridine 97538 118390 69830 77482 61119 76546 65541 89330 53839 93480 L-Sepiapterin 14177 11195 7925.1 9 9 3407.5 28342 5571.9 9 9 H-Homoarg-Oh 238530 207700 234260 255390 252490 240160 227590 203070 169580 269250 Pyridoxine 5'-Phosphate 1168300 3166600 1451000 741050 343340 2601100 2102800 3341200 666340 399830 4-Hydroxyretinoic Acid 66969 71398 30387 9 14102 21693 9 14577 9 9 L-Pipecolic Acid 1699800 2000500 1518300 2614000 1577900 2250200 2504300 2225200 1040000 2503600 5'-Deoxy-5'-(Methylthio) Adenosine 10158000 10058000 8418500 10297000 9193900 3607300 7096900 11925000 5715700 9443900 Guanine 28613000 32074000 22029000 29943000 21162000 18248000 32237000 25441000 14073000 28176000 Deoxycytidine 164010 160370 210660 296430 301520 579110 9 664170 417800 434210 3-Aminoisobutanoic Acid 1245000 1068900 1152300 1207300 1294400 1148300 993210 1114900 922490 1022700 11-Cis-Retinol 10983 13099 14753 8015.2 10206 9339.2 7509.1 9463.9 6970.3 8346.3 Cys-Gly 147410 207310 132940 101840 138710 114940 202380 161720 131380 153200 Trans-Citridic Acid 19554 19054 38766 32361 35774 50898 26117 20307 29074 30839 6-Phosphogluconic Acid Trisodium Salt 7608100 6526400 6505500 8885100 7274800 6975700 8246000 6187400 7460500 6493300 Phosphoric Acid 161820000 222390000 208320000 194770000 197480000 181530000 182290000 195790000 133450000 169600000 Xanthurenic Acid 16770 58452 29477 22213 10828 64883 47982 38493 52360 12150 Cholesterol 513630 725200 698310 1012800 676440 819750 660880 649990 863150 1108900 Punicic Acid 116210 120800 127510 109100 82387 82159 107120 110900 78782 80804 2-Aminoadipic Acid 3971200 5522100 5088400 6316600 3676600 4091200 7054300 4505300 5554800 4886000 Hordenine 609050 555550 576520 589330 556330 526340 586970 661860 402230 558240 Lysopc 17:0 45305000 58851000 59538000 25216000 27573000 26953000 49546000 60245000 28123000 16616000 6-Methylmercaptopurine 61020000 50928000 54399000 59777000 52255000 51368000 55955000 62558000 38778000 53811000 Ergothioneine 1161000 1082900 554170 1118300 1273700 1177800 507350 1027800 453390 705050 Methoxyindoleacetic Acid 2078900 1881800 1848800 2040800 1338400 1380600 1793200 2085700 1068700 1395200 Sn-Glycero-3-Phosphocholine 184480000 206690000 217840000 135890000 178740000 102550000 182010000 151270000 137950000 98252000 10-Formyl-Thf 460170 471210 515200 492920 304080 195550 406710 350070 193070 258030 P-Aminobenzoate 22325 15675 25399 15112 8230.8 9 24017 13696 27083 17127 Indole 3938700 3864800 3939400 3683900 3223800 3274000 3697100 4345400 2775000 3271900 Isoquinoline 157370 112160 268000 112750 18450 21360 53071 46274 297810 45298 Piperidine 11121000 10295000 10605000 11414000 10779000 10014000 11332000 12596000 7939900 11812000 5-Aminolevulinate 1860900 1775900 1787900 1937000 1834300 1700300 1869000 2215500 1465900 1991100 2-Methylguanosine 1341500 1427600 1384200 1505800 1269500 1549400 1265800 1971500 838610 1297000 N-Hydroxy Tryptamine 3273600 2463800 865970 1854500 1473300 771060 5466400 2466200 422220 1707000 Lysopc 15:0 64634000 72449000 62427000 44815000 52908000 30561000 59971000 73014000 35070000 26476000 Lysope 18:2 (2N Isomer) 28587 27649 40174 24188 23019 28721 39594 38832 15376 15106 Lysopc 18:3 4252800 5161800 5374900 3830800 3210300 4163100 5504100 6557300 2961200 2993700 2-Hydroxycinnamic acid 42784000 42548000 51207000 52133000 44031000 48981000 55628000 58801000 36373000 51909000 DL-o-Tyrosine 66847000 64043000 75963000 81112000 63732000 69170000 82619000 89205000 56627000 78230000 trans-3-Indoleacrylic acid 11915000 11001000 11323000 10296000 7403900 7702200 9583100 12316000 5767700 7489200 Acetyl-L-carnitine 179980000 170550000 134920000 175680000 151200000 132690000 160900000 158250000 83723000 170970000 Jasmonic acid 613790 634300 745780 647090 567860 677120 730660 715090 637370 617550 Hexadecanamide 3018700 3595200 2393100 4063700 6630500 9348200 4153500 3787500 11811000 6463300 Thiamine 1470800 1601800 1603800 1195800 1662000 1077500 1282200 1475000 1330300 1043600 DL-Stachydrine 945820 920500 636710 1198200 601840 698400 781700 635560 583870 909920 L-Norleucine 8433800 7543300 7743400 7692600 6613000 6457100 7547000 8881400 5195500 6498300 DL-Carnitine 81759000 78196000 75707000 84278000 87580000 70226000 71227000 76993000 63224000 86468000 N-Acetyl-L-alanine 203580000 194660000 160600000 191660000 216760000 175530000 165060000 188730000 169570000 187000000 Indole-3-acetamide 174010 137530 191450 56669 61739 82844 150070 191360 87557 100410 15-deoxy-δ-12,14-PGJ2 80208 77967 73059 95333 59733 53921 78271 75578 87597 71787 Triethyl phosphate 186940 215050 245970 227790 257470 199610 206860 257150 245760 278550 PAF C-16 51804000 71428000 75348000 34281000 29939000 67951000 70339000 96534000 40407000 33223000 7,8-dihydro-L-Biopterin 192510 358050 168990 343500 202620 121430 254210 402950 81170 148950 δ-Valerolactam 481100 259930 437530 573240 424910 478070 394580 380510 274750 257940 N-METHYL (-)EPHEDRINE 573050 276970 447350 525610 32995 271120 392270 209330 216300 127460 alantolactone 7289.1 16322 12704 9736.9 9 9380.1 7111.7 4977.9 10268 9 Androsterone 100050 95679 99978 113720 66808 90136 107860 110990 83136 91960 3-(2-Hydroxyphenyl)propionic acid 39268 34947 37649 37825 42649 53294 40224 56956 36119 30253 Epiandrosterone 31149 17800 26223 38999 18941 23657 35092 32069 23409 31618 Oleamide 9851200 9727800 7763000 12652000 18222000 21769000 12810000 11808000 22263000 13792000 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide 647040 638520 275280 1023900 843790 872310 378700 902240 242730 559010 Isobutyryl carnitine 99080000 107840000 96162000 93252000 48323000 93241000 160550000 98962000 62635000 61656000 alpha-Cadinene 87104 83699 77485 65486 71176 90322 88429 103040 48956 88574 gamma-Muurolene 268440 256650 253270 245920 165740 163830 231100 289330 131300 177930 Asp-Phe methyl ester 3016900 5237900 3451200 3242700 2603000 7787600 5510500 5121500 2082600 2805800 Pterine 135600 204680 187240 226640 170460 243610 250430 325460 130100 245750 Stearidonic Acid 23638 42631 68741 32481 51006 61561 46044 26083 34514 33712 N-Alpha-acetyllysine 1816600 1105400 1782700 1189300 691250 908380 1432400 1259900 791830 853380 Ritalinic acid 211370 238530 211000 316570 340570 142260 154280 209680 173940 195380 p-Mentha-1,3,8-triene 2150500 3809300 6144600 2963800 5117100 6113500 3575000 2519600 3011500 3005000 Spermidine 6038900 5024800 5079900 9128700 5951800 6392000 9181600 8649000 4649200 11709000 1-(4-Methoxyphenyl)-2-propanone 41970 93656 151190 9 9 72755 44495 21280 167260 9 Cuminaldehyde 7436600 6015100 6505900 7516300 6114700 6037600 6481900 7649400 4403100 6403900 2-(3,4-dimethoxyphenyl)ethanamine 53836000 49561000 62626000 64562000 49334000 60074000 66826000 72861000 44974000 62589000 Anatabine 28491 33071 33330 26475 27140 29832 31844 40393 22565 32214 N-Methyl-a-aminoisobutyric acid 122380000 118620000 119900000 128280000 99003000 115970000 139660000 141180000 96292000 126860000 2-Methylbutyroylcarnitine 14782000 8945500 11011000 17512000 11321000 19744000 15136000 17539000 8629200 21721000 Isonicotinic acid 132450000 97575000 106160000 124880000 104560000 96921000 108590000 112160000 78972000 100940000 Dimethyl fumarate 24292000 19018000 21109000 19416000 18707000 17905000 22113000 21091000 14750000 17385000 beta-Cubebene 116010 70434 54844 69058 79027 110830 94229 81315 63446 86033 L-phenylalanyl-L-proline 494980 758870 650850 352500 256380 373930 679060 540130 198970 292110 LysoPE(16:1(9Z)/0:0) 220080 271150 140680 272860 409500 166690 188720 341410 102050 190360 3-Hydroxy-DL-kynurenine 48965 40075 53690 51836 32878 45084 43945 59519 45107 46420 Ethylbenzene 178090 127840 176160 141910 115950 173240 233800 347670 159800 176420 Diphenyl ether 123170 97271 104810 71298 80250 100580 88837 87140 101710 97638 Methyl cinnamate 21267 31187 34145 26463 25562 22870 13392 32914 34113 22298 Benzylcinnamate 51262 50546 44148 49560 47655 36787 58819 60378 50666 50580 Isoamyl butyrate 4588200 3650400 6894200 4659400 4655100 3656900 4274600 5134400 3850600 4191000 Ethyl?Heptanoate 6220400 5283500 6795700 3881500 5831800 3206000 4187500 4412700 3886300 5144800 Ethyl dodecanoate 2312700 2674500 2713400 2603700 2715900 2631000 2557200 2707600 2692600 2655000 1,4-Xylene 622610 461200 504610 541450 576290 449990 514980 413750 534720 559800 1,2-Dichloroethane 6177600 5669300 5671700 5922300 5767900 5275300 5406400 5024100 4809800 4579200 L- tyrosine methyl ester 669020 698030 473860 669640 580050 319430 690270 531870 361310 579680 m-Xylene 578130 429250 580270 576590 523390 500220 484090 471120 519570 515270 m-Cresol 679400 557730 660760 611870 750880 523580 589500 551440 529300 492990 2,6-Dimethylpyridine 71904 65233 70862 62836 73019 65861 69372 64029 49082 49966 2,6-Dimethylpyrazine 965420 664600 865970 727640 1032600 866150 692100 827450 707380 778440 Cyclohexanone 4897900 4011900 5491900 4702500 3869400 3191800 3869000 4208200 3160000 4282100 Butyl 3-methylbutanoate 723340 615240 682980 626650 689990 580980 613650 699670 501750 600080 Butylamine 1019700 998970 1208100 1147100 874430 1123200 1237000 1147000 1354500 1432000 2,2,2-Trichloroethanol 3666900 3079900 2736800 2654400 3485500 2800000 2790400 3760900 2704000 2894100 Methylcysteine 20116000 18741000 24028000 23043000 18250000 22647000 24829000 26626000 15377000 23204000 2-Acetylfuran 15133000 16621000 19447000 18152000 19180000 12921000 16368000 16734000 15063000 14426000 2-Acetyl-5-methylfuran 25669 61769 59708 36075 27005 29829 21724 19958 41269 23515 Benzophenone 35363 36816 42362 36367 35790 33322 36671 36394 39502 36454 TranexamicAcid 17946 14477 37477 45801 18181 23079 16436 27928 14851 89241 Triethylamine 680270 496200 595760 635980 486270 523510 537670 569040 446490 639800 Octadecanamide 45103 49344 47386 46967 52269 47987 45261 47250 49836 44878 2,6-Di-tert-butyl-4-methylphenol 877640 561010 659490 512080 454110 434460 590520 519970 421070 536100 Methyl?beta-D-galactopyranoside 725200 857190 1089100 778200 983160 1062000 868470 924120 1200100 1143700 (E)-2-Octen-1-ol 2108300 1954100 2177900 1791800 2006000 1820300 1518700 1388900 1347500 1564400 Atrazine 5580.9 4462.7 7014.9 8964.7 6437.9 7444 8532.9 7336.9 5800.2 7062.4 Naproxen 12457 5964 5819 3190 9 6372.8 5694 6245.4 9 9 2-Pentadecanone 151470 145160 152190 154340 140370 149460 142300 158630 147320 161430 Methyl dihydrojasmonate 1061000 980230 1056900 1005500 996560 999980 959480 1052900 914140 1048600 Hexyl butyrate 209290 200290 195040 220440 224750 219300 209560 217890 190900 214300 3-Hydroxy-4,5-dimethyl-2(5H)-furanone 1839100 1587800 1825400 1595800 1609200 1515100 1367900 1416100 1349100 1371000 cis-Citral 76690 88203 147530 169180 175920 99530 108230 106120 95715 157870 Methylisobutyrate 1074200 1146000 1224400 1267200 1130000 1425900 1179600 1333000 1258300 1150300 N-Nitrosodiethylamine 626450 755650 827070 858410 828050 863890 804880 935690 831090 860010 3,5-Dinitrosalicylic acid 719020 753050 741380 773510 710650 749730 743500 773550 694150 760900 3-Methylthiophene 5839300 5171500 6686400 6086800 5663200 3981100 5414200 5114300 4620500 4646200 Barbituric acid 2267800 1938100 2267100 1835500 2008600 1842800 1546100 1652500 1547500 1571900 2,4-Dichlorophenoxyacetic acid 529950 509600 523570 511450 487900 531440 539100 491860 500250 530610 o-Xylene 576370 458650 570120 565400 565270 480370 577470 475140 532320 550040 1,3-diisopropylbenzene 207290 207690 192510 196610 185210 222860 208250 224040 208480 210570 Hexyl?Acetate 27051 22667 26089 18230 17426 19874 17105 15178 20920 20457 Farnesol 10809 11162 12910 13100 10403 12341 9800.5 10177 8916 9817.4 2,4,6-Trimethylphenol 61211 58650 67880 64199 66256 66570 61540 68467 63559 68142 Terpinolene 59750 54778 61333 56974 66409 62678 59669 65384 62810 66696 alpha-Terpinene 528880 502330 490810 505540 498170 485000 486130 505510 447260 475630 3-(Methylthio)propionaldehyde 821140 815630 830930 936430 841940 738700 851170 748200 843300 738400 DL-Leucine 295690000 281590000 252960000 285210000 262640000 261150000 253800000 285920000 250340000 267260000 2-Methyl-5-nitroimidazole-1-ethanol 6899.7 10346 24818 9691.5 135820 9015.9 7228.9 41289 6030.5 25997 Glycyrrhetinic acid 3501100 6475300 6467600 7711300 3763100 2399100 3702900 9217500 2051500 4043300 9-Fluorenone 30582 28558 25373 21891 26516 30644 21281 27299 25600 33445 3-(Methylthio)-1-propanol 656750 458780 607430 673020 658450 601970 631400 496030 565720 597250 p-Menth-1-en-4-ol 58039 35151 34580 71363 61103 32266 60809 34418 58185 9 Diethyl malonate 15853 15077 17425 22860 12666 22412 20350 20431 14903 14015 Ethyl butyrate 395870 320880 534350 454230 513710 380190 644430 683780 350480 300120 2-Undecanone 880850 1779500 2139700 784430 915880 1084700 748650 792110 1356100 608730 1-DECANOL 1633500 1329000 1717400 1382300 1547600 824890 1343100 1253600 987220 1078100 10-UNDECENOIC ACID 1800500 1349400 1544000 1246000 1044300 1032600 1101800 1075600 747810 775980 Undecanal 613060 1199700 1460800 571990 607960 738220 540180 543530 882240 403390 2-Pentyl-3-phenyl-2-propenal 90310 71102 82897 78759 85687 98267 94540 88814 81539 93773 4-aminophenol 203130 192080 224160 217220 218790 201990 179620 249510 197630 197870 PYRROLIDINE 1521000 1405000 1453800 1495800 1160900 1378200 1676200 1693200 1167800 1545600 Pyrene 168400 169200 158920 171400 163280 182400 165380 165820 175590 166830 1-HYDROXYANTHRAQUINONE 6419.8 9 7488.8 4954.5 9 10157 9469.1 17134 9 5060.2 (-)-Menthone 10921000 9738800 10111000 8386600 8063000 7180500 8104900 7043800 6937800 6097700 MESITYL OXIDE 4136800 3405900 4710500 4384900 3993800 3556300 3263000 3820900 3130100 3601800 Linalyl oxide 34311 61919 52380 20748 33860 42228 32593 35869 44265 21538 2-(Methylthio)benzothiazole 20865 17713 21549 22905 25053 20002 29638 29873 38195 29989 5-METHYLFURFURAL 326640 315270 393980 467060 417110 340760 276770 415500 313400 334560 METHYL VALERATE 499470 587730 609560 412840 470490 286560 459490 336950 456320 273890 PROPYL HEXANOATE 320040 303320 453020 227030 379970 217300 302580 238080 297450 248570 1-PENTADECANOL 1041100 1092200 1030400 1002800 1148300 1069400 979240 1006300 979970 985180 Gamma-Caprolactone 125250 107730 138820 105860 131020 133010 125300 119320 121050 144050 6-Methylnicotinamide 92737000 89718000 70435000 73141000 86263000 69637000 90642000 77349000 49020000 71315000 1-Aminopropan-2-ol 1577900 972330 945430 1055100 1717000 1188200 908300 692390 773790 940760 3-Methylsalicylic acid 228160 231010 228270 203750 210080 246130 235260 213070 227120 252620 DIISOBUTYL PHTHALATE 5901700 6297200 5099800 4699800 5594500 5393600 5418400 8132800 5563500 5966400 Dibutyl phthalate 2699000 3003700 3152500 2967800 3362200 2708200 2761600 4290700 2971000 5005400 Pulegone 205670 214720 217380 202880 202500 230510 204160 197200 215050 223480 Naphthalene 2750700 2576800 2505700 2318400 2098300 1835900 1713100 1753800 1677000 1783100 ETHYL ISOBUTYRATE 492880 416220 428980 547360 493070 505100 376270 453560 578870 500660 FURFURYL ALCOHOL 526410 489520 573010 483940 444050 413400 498090 443070 451650 432460 1-Phenylethanol 24456000 17625000 17115000 12983000 14794000 11046000 12685000 11288000 8780200 8571500 Nα-Acetyl-L-glutamine 253130 290310 342830 355790 175980 274860 370830 321150 174930 213500 Choline chloride 175890000 158490000 181560000 177780000 157670000 182180000 172010000 209230000 153610000 153960000 caprate (10:0) 481790 491330 437880 485610 468770 420880 535570 447730 473770 461840 Isobutyl decanoate 1270700 1403800 1359600 1251500 1309200 1262100 1296800 1281600 1309000 1467800 glycylphenylalanine 20036000 27351000 20630000 10965000 13207000 4721400 18241000 8469700 10724000 8423000 L-Glutamic acid 58875000 61668000 67188000 70537000 58743000 68020000 75368000 74983000 62773000 64248000 proline betaine 81350000 102340000 83015000 99056000 89819000 91042000 95388000 115350000 110830000 137240000 Bisphenol propane 2865700 2981100 3062800 2807900 2789100 2912400 3038400 3216300 3105500 2950400 Vitamin E 66454 44544 72258 38912 42951 84842 73181 56485 39681 45305 N-methylalanine 778360 687080 739980 791850 697320 852650 706260 1013300 681440 753600 sphinganine 527160 626340 547830 442530 624290 557550 552130 665340 485240 591960 Glycerophosphatidylcholine 244880000 264330000 286420000 236230000 247550000 198730000 248250000 278760000 187560000 176810000 tryptophan betaine 126640 254040 165080 237800 297690 163520 141800 349400 159290 313390 O-Succinyl-L-Homoserine 29625 70855 44037 71083 79599 38528 31557 26181 40236 52285 Cytidine 5'-Diphosphocholine 4162100 9734500 6035100 6174400 7127800 3171500 8411400 6737700 9055100 10462000 N-Methyl-L-Glutamate 3496000 5295200 4201300 5917700 3172100 3783600 6714000 3905600 4124000 4531400 N-Alpha-Acetyl-L-Asparagine 96619 97008 135620 9 9 104970 88975 168590 90297 49483 Phosphocholine 8229100 5947900 6915800 5408500 5748800 4228900 4971300 4893700 2919800 3759900 Thiamine Monophosphate 2218800 2123500 2272100 2129900 1897900 2081200 1981700 2458500 1789100 1995800 2,4-Dihydroxypteridine 156200 140050 184060 164870 162840 202650 205060 199710 148730 174970 L-Methionine Sulfoximine 23355 30324 34571 33212 39902 41627 24426 37019 57610 44451 2'-Deoxycytidine 5'-Diphosphate 1881200 1622400 2474700 2122100 2743100 3346000 2354500 1822600 1751400 1840600 Lumichrome 212860 387430 288170 280980 159700 299430 233520 452290 208330 153970 L-Tryptophanamide 40636 25284 22493 33697 15793 29112 32313 19463 20019 21285 Pyridoxal 49173 30430 71387 31222 17994 73356 30964 37244 46226 46198 3-Methyladenine 28206 24364 27966 13603 18894 19436 16590 20910 21053 17825 Petroselinic Acid 4302200 4094700 3356300 5095200 6779200 8281600 4820100 4333600 7343800 5460800 Hexadecanol 57136 51942 61780 64988 61583 73794 61762 61800 51081 72054 Oleate 4190500 4282700 3550300 6128200 7278000 9140600 5012600 4553900 9055000 6103700 Deoxycorticosterone Acetate 3990.3 4668.4 3547.2 9 9 6602 7418.6 19099 9 2540.1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name D-Homocysteine Glycine L-Cystine L-Tyrosine L-Lysine L-Ornithine L-Alanine L-Citrulline L-Histidine L-Methionine L-Phenylalanine L-Proline L-Pyroglutamic Acid L-Tryptophan L-Valine (5-L-Glutamyl)-L-Amino Acid Cysteamine 3-Chloro-L-Tyrosine 3-Hydroxy-3-Methylpentane-1,5-Dioic Acid 3-N-Methyl-L-Histidine 5-Hydroxy-L-Tryptophan 5-Oxoproline Asp-Phe Beta-Alanine Betaine Glutathione Oxidized Glutathione Reducedform Histamine L-Cystathionine L-Cysteine L-Dopa L-Glutamine L-Homocitrulline L-Homocystine L-Saccharopine L-Theanine Methionine Sulfoxide N,N-Dimethylglycine N6-Acetyl-L-Lysine N-Acetylaspartate N-Acetylcysteine N-Acetylmannosamine N-Acetylputrescine N-Glycyl-L-Leucine N-Propionylglycine Nα-Acetyl-L-Arginine Phenylacetyl-L-Glutamine S-Adenosyl-L-Methionine Serotonin Trimethylamine N-Oxide Urea L-Alanyl-L-Lysine N-Acetylhistamine P-Coumaraldehyde Syringic Acid Methyl Benzoate (3,4-Dimethoxyphenyl) Acetic Acid Phthalic Acid 1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 2-Picolinic Acid 4-Pyridoxic Acid 6-Hydroxynicotinic Acid Acetylcholine Chloride Choline 1,5-Diaminopentane Putrescine Diethanolamine Phenethylamine Protocatechuic Acid Biotin 1-Methyladenine 1-Methylhistidine 1-Methylxanthine 2'-Deoxyadenosine-5'-Monophosphate 2'-Deoxyinosine 2-Hydroxy-6-Aminopurine 3'-Aenylic Acid 5,6-Dihydro-5-Methyluracil 5-Methylcytosine 5-Methyluridine 7-Methylxanthine 8-Hydroxyguanosine Adenine Adenosine Cytidine Cytidine-5-Monophosphate Cytosine Deoxyguanosine Guanosine Guanosine 3',5'-Cyclic Monophosphate Guanosine Monophosphate Nicotinic Acid Adenine Dinucleotide Purine Pyrimidinefreebase Thymidine Thymine Β-Nicotinamide Mononucleotide 3,3',5-Triiodo-L-Thyronine L-Thyroxine Metanephrine Norepinephrine L-Carnitine Melatonin N-Acetyl-5-Hydroxytryptamine Dl-Threitol D-Mannitol Maltose D-Glucono-1,5-Lactone Gluconic Acid Vitamin D3 L-Ascorbate Pyridoxine Orotic Acid Nicotinamide 4-Oxoretinol All-Trans-13,14-Dihydroretinol Nicotinuric Acid Riboflavin Trigonelline 5-Hydroxyindole-3-Acetic Acid 5-Hydroxytryptophol Indole-3-Acetic Acid 1,3-Diaminopropane 2,6-Diaminooimelic Acid 2-Aminoethanesulfinic Acid 4-Guanidinobutyric Acid 5-Aminovaleric Acid 6-Aminocaproic Acid 7-Methyluric Acid Chlorogenic Acid Creatinine D-2-Aminobutyric Acid Dl-2-Aminooctanoic Acid Dodecanedioic Aicd D-Pipecolinic Acid Guanidineacetic Acid Hippuric Acid Homovanillic Acid Kinurenine Kynurenic Acid L-2-Aminobutyric Acid L-Homoserine Maleic Acid N'-Formylkynurenine P-Aminohippuric Acid Sebacate Subericacid Cinnamic Acid Uric Acid Lysopc 14:0 Lysopc 16:0 Lysopc 16:1 Lysopc 18:0 Lysopc 18:1 Lysopc 18:2 Lysopc 20:1 Lysopc 20:2 Methyl Nicotinate Urocanic Acid Pipecolinic Acid 4-Hydroxybenzaldehyde Taurocholic Acid Sodium Salt Hydrate 4-(Aminomethyl)-5-(Hydroxymethyl)-2-Methylpyridin-3-Ol Acetaminophen Glucuronide N-Acetylglycine Cyclic Amp N6-Succinyl Adenosine 3-Hydroxyhippuric Acid 2-(Dimethylamino)Guanosine 7-Methylguanine Β-Pseudouridine L-Sepiapterin H-Homoarg-Oh Pyridoxine 5'-Phosphate 4-Hydroxyretinoic Acid L-Pipecolic Acid 5'-Deoxy-5'-(Methylthio) Adenosine Guanine Deoxycytidine 3-Aminoisobutanoic Acid 11-Cis-Retinol Cys-Gly Trans-Citridic Acid 6-Phosphogluconic Acid Trisodium Salt Phosphoric Acid Xanthurenic Acid Cholesterol Punicic Acid 2-Aminoadipic Acid Hordenine Lysopc 17:0 6-Methylmercaptopurine Ergothioneine Methoxyindoleacetic Acid Sn-Glycero-3-Phosphocholine 10-Formyl-Thf P-Aminobenzoate Indole Isoquinoline Piperidine 5-Aminolevulinate 2-Methylguanosine N-Hydroxy Tryptamine Lysopc 15:0 Lysope 18:2 (2N Isomer) Lysopc 18:3 2-Hydroxycinnamic acid DL-o-Tyrosine trans-3-Indoleacrylic acid Acetyl-L-carnitine Jasmonic acid Hexadecanamide Thiamine DL-Stachydrine L-Norleucine DL-Carnitine N-Acetyl-L-alanine Indole-3-acetamide 15-deoxy-δ-12,14-PGJ2 Triethyl phosphate PAF C-16 7,8-dihydro-L-Biopterin δ-Valerolactam N-METHYL (-)EPHEDRINE alantolactone Androsterone 3-(2-Hydroxyphenyl)propionic acid Epiandrosterone Oleamide 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide Isobutyryl carnitine alpha-Cadinene gamma-Muurolene Asp-Phe methyl ester Pterine Stearidonic Acid N-Alpha-acetyllysine Ritalinic acid p-Mentha-1,3,8-triene Spermidine 1-(4-Methoxyphenyl)-2-propanone Cuminaldehyde 2-(3,4-dimethoxyphenyl)ethanamine Anatabine N-Methyl-a-aminoisobutyric acid 2-Methylbutyroylcarnitine Isonicotinic acid Dimethyl fumarate beta-Cubebene L-phenylalanyl-L-proline LysoPE(16:1(9Z)/0:0) 3-Hydroxy-DL-kynurenine Ethylbenzene Diphenyl ether Methyl cinnamate Benzylcinnamate Isoamyl butyrate Ethyl?Heptanoate Ethyl dodecanoate 1,4-Xylene 1,2-Dichloroethane L- tyrosine methyl ester m-Xylene m-Cresol 2,6-Dimethylpyridine 2,6-Dimethylpyrazine Cyclohexanone Butyl 3-methylbutanoate Butylamine 2,2,2-Trichloroethanol Methylcysteine 2-Acetylfuran 2-Acetyl-5-methylfuran Benzophenone TranexamicAcid Triethylamine Octadecanamide 2,6-Di-tert-butyl-4-methylphenol Methyl?beta-D-galactopyranoside (E)-2-Octen-1-ol Atrazine Naproxen 2-Pentadecanone Methyl dihydrojasmonate Hexyl butyrate 3-Hydroxy-4,5-dimethyl-2(5H)-furanone cis-Citral Methylisobutyrate N-Nitrosodiethylamine 3,5-Dinitrosalicylic acid 3-Methylthiophene Barbituric acid 2,4-Dichlorophenoxyacetic acid o-Xylene 1,3-diisopropylbenzene Hexyl?Acetate Farnesol 2,4,6-Trimethylphenol Terpinolene alpha-Terpinene 3-(Methylthio)propionaldehyde DL-Leucine 2-Methyl-5-nitroimidazole-1-ethanol Glycyrrhetinic acid 9-Fluorenone 3-(Methylthio)-1-propanol p-Menth-1-en-4-ol Diethyl malonate Ethyl butyrate 2-Undecanone 1-DECANOL 10-UNDECENOIC ACID Undecanal 2-Pentyl-3-phenyl-2-propenal 4-aminophenol PYRROLIDINE Pyrene 1-HYDROXYANTHRAQUINONE (-)-Menthone MESITYL OXIDE Linalyl oxide 2-(Methylthio)benzothiazole 5-METHYLFURFURAL METHYL VALERATE PROPYL HEXANOATE 1-PENTADECANOL Gamma-Caprolactone 6-Methylnicotinamide 1-Aminopropan-2-ol 3-Methylsalicylic acid DIISOBUTYL PHTHALATE Dibutyl phthalate Pulegone Naphthalene ETHYL ISOBUTYRATE FURFURYL ALCOHOL 1-Phenylethanol Nα-Acetyl-L-glutamine Choline chloride caprate (10:0) Isobutyl decanoate glycylphenylalanine L-Glutamic acid proline betaine Bisphenol propane Vitamin E N-methylalanine sphinganine Glycerophosphatidylcholine tryptophan betaine O-Succinyl-L-Homoserine Cytidine 5'-Diphosphocholine N-Methyl-L-Glutamate N-Alpha-Acetyl-L-Asparagine Phosphocholine Thiamine Monophosphate 2,4-Dihydroxypteridine L-Methionine Sulfoximine 2'-Deoxycytidine 5'-Diphosphate Lumichrome L-Tryptophanamide Pyridoxal 3-Methyladenine Petroselinic Acid Hexadecanol Oleate Deoxycorticosterone Acetate METABOLITES_END #END