#METABOLOMICS WORKBENCH amitch_20160113_9624731_mwtab.txt DATATRACK_ID:479 kenanazam_20160114_115739 STUDY_ID:ST000311 ANALYSIS_ID:AN000496 PROJECT_ID:PR000250 VERSION 1 CREATED_ON January 14, 2016, 11:57 am #PROJECT PR:PROJECT_TITLE Lupus metabolomics PR:PROJECT_SUMMARY The purpose of this study was to compare the metabolic and lipidomic profile of PR:PROJECT_SUMMARY plasma from 3 month old lupus-prone (TC) and control (B6) mice. PR:INSTITUTE University of Florida PR:DEPARTMENT Pathology, Immunology & Laboratory Medicine PR:LABORATORY Laurence M. Morel Laboratory PR:LAST_NAME Morel PR:FIRST_NAME Laurence PR:ADDRESS College of Medicine 1395 Center Drive, D6-18 Gainesville, FL 32610-0275 PR:EMAIL morel@ufl.edu PR:PHONE 352-392-3790 #STUDY ST:STUDY_TITLE TC and B6 untreated plasma in lupus-prone mice ST:STUDY_TYPE untreated ST:STUDY_SUMMARY compare plasma samples from 3 month old lupus-prone (TC) and control (B6) mice ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Laurence M. Morel Laboratory ST:LAST_NAME Morel ST:FIRST_NAME Laurence ST:ADDRESS College of Medicine 1395 Center Drive, D6-18 Gainesville, FL 32610-0275 ST:EMAIL morel@ufl.edu ST:PHONE 352-392-3790 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 17 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN [C57BL-6J (B6)]/[B6.Sle1.Sle2.Sle3 (TC)] SU:AGE_OR_AGE_RANGE 99 days/93-99 days SU:GENDER female SU:ANIMAL_ANIMAL_SUPPLIER in house/in house SU:ANIMAL_HOUSING SPF/SPF SU:ANIMAL_LIGHT_CYCLE standard|standard SU:ANIMAL_FEED standard|standard SU:ANIMAL_WATER standard|standard #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - B6_F1 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F1_2 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F2 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F3 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F3_2 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F4 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F4_2 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F5 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - B6_F5_2 Strain:C57BL/6J | Treatment:control SUBJECT_SAMPLE_FACTORS - TC_f3646 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3646_2 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3649 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3649_2 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3651 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3651_2 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3668 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone SUBJECT_SAMPLE_FACTORS - TC_f3668_2 Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone #COLLECTION CO:COLLECTION_SUMMARY None CO:COLLECTION_PROTOCOL_ID IACUC 201308189 CO:COLLECTION_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf CO:SAMPLE_TYPE blood CO:COLLECTION_METHOD heart puncture CO:COLLECTION_TIME terminal CO:STORAGE_CONDITIONS -20C CO:COLLECTION_VIALS heparinized tubes CO:BLOOD_SERUM_OR_PLASMA plasma #TREATMENT TR:TREATMENT_SUMMARY no treatement (controls for KD diet study) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf;Appendix A - Internal Standard Prep SP:SAMPLEPREP_PROTOCOL_FILENAME GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY None CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS HESI Positive Peak Height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples TC_f3646 TC_f3646_2 TC_f3651 TC_f3651_2 TC_f3649 TC_f3649_2 TC_f3668 TC_f3668_2 B6_F1 B6_F1_2 B6_F2 B6_F3 B6_F3_2 B6_F4 B6_F4_2 B6_F5 B6_F5_2 Factors Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:B6.Sle1.Sle2.Sle3 (TC) | Treatment:lupus prone Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control Strain:C57BL/6J | Treatment:control (-)-Annonaine 188000.00 225000.00 571000.00 692000.00 549000.00 528000.00 535000.00 632000.00 51600.00 43800.00 272000.00 68700.00 69100.00 18100.00 32700.00 89100.00 112000.00 (+)-Bornane-2,5-dione_1 179000.00 206000.00 210000.00 243000.00 167000.00 163000.00 127000.00 153000.00 127000.00 135000.00 88000.00 134000.00 179000.00 113000.00 80500.00 139000.00 154000.00 (+)-Bornane-2,5-dione_2 17500.00 18800.00 52500.00 67800.00 19700.00 13200.00 42900.00 23600.00 184000.00 168000.00 492000.00 14600.00 124000.00 192000.00 17200.00 (+)-Bornane-2,5-dione_3 29400.00 23000.00 36400.00 32800.00 8030.00 29500.00 25300.00 476000.00 502000.00 363000.00 52100.00 41100.00 454000.00 468000.00 36900.00 33300.00 (1-Ribosylimidazole)-4-acetate 78000.00 218000.00 172000.00 204000.00 193000.00 217000.00 182000.00 210000.00 83200.00 70700.00 66900.00 74900.00 119000.00 62400.00 48900.00 106000.00 124000.00 (3-Arylcarbonyl)-alanine_1 5250000.00 5560000.00 6720000.00 7090000.00 4360000.00 4550000.00 2640000.00 2960000.00 1640000.00 1610000.00 1020000.00 1140000.00 1190000.00 762000.00 793000.00 1560000.00 1700000.00 (3-Arylcarbonyl)-alanine_2 101000.00 93000.00 218000.00 236000.00 203000.00 158000.00 135000.00 124000.00 102000.00 96400.00 121000.00 137000.00 174000.00 115000.00 118000.00 184000.00 169000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1 2530000.00 2810000.00 2020000.00 2380000.00 403000.00 459000.00 2370000.00 1910000.00 22300000.00 19000000.00 18700000.00 3670000.00 3100000.00 20100000.00 25800000.00 2330000.00 2760000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2 19600.00 37800.00 110000.00 117000.00 32000.00 34500.00 60900.00 63300.00 92900.00 106000.00 126000.00 17600.00 16400.00 78800.00 90300.00 15400.00 15500.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1 107000.00 154000.00 226000.00 206000.00 20500.00 17600.00 58400.00 1710000.00 1930000.00 104000.00 544000.00 562000.00 329000.00 941000.00 90600.00 346000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2 12400.00 1490000.00 255000.00 221000.00 24400.00 52900.00 170000.00 851000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3 17800.00 78300.00 28400.00 24800.00 11900.00 17700.00 18300.00 260000.00 327000.00 132000.00 31000.00 46000.00 37300.00 223000.00 15700.00 14100.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_4 90800.00 58000.00 121000.00 156000.00 18900.00 14300.00 79500.00 53100.00 896000.00 872000.00 343000.00 231000.00 213000.00 492000.00 592000.00 148000.00 185000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_1 355000.00 442000.00 203000.00 178000.00 380000.00 364000.00 404000.00 478000.00 1750000.00 1380000.00 1660000.00 541000.00 667000.00 740000.00 1040000.00 372000.00 415000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_2 834000.00 957000.00 676000.00 798000.00 167000.00 220000.00 450000.00 483000.00 4930000.00 5090000.00 2710000.00 981000.00 885000.00 2670000.00 2810000.00 497000.00 667000.00 (8Z,11Z,14Z)-Icosatrienoic acid 151000.00 164000.00 134000.00 136000.00 14100.00 32700.00 125000.00 83400.00 1360000.00 1190000.00 1050000.00 195000.00 190000.00 826000.00 821000.00 143000.00 139000.00 (9Z)-Hexadecenoic acid_1 122000.00 160000.00 87200.00 96200.00 71400.00 81600.00 76300.00 95300.00 306000.00 263000.00 168000.00 82100.00 119000.00 156000.00 169000.00 110000.00 118000.00 (9Z)-Hexadecenoic acid_2 128000.00 143000.00 77900.00 71400.00 48300.00 43200.00 62300.00 90400.00 575000.00 520000.00 666000.00 82400.00 109000.00 321000.00 414000.00 87200.00 78500.00 (9Z)-Hexadecenoic acid_3 52300.00 76600.00 66300.00 53300.00 54400.00 48600.00 45300.00 50500.00 86500.00 69800.00 74700.00 57300.00 50500.00 63600.00 75800.00 76300.00 71400.00 (9Z)-Hexadecenoic acid_4 88700.00 114000.00 79000.00 79400.00 50500.00 24000.00 27700.00 26400.00 166000.00 149000.00 146000.00 63400.00 64500.00 79900.00 73000.00 100000.00 79100.00 (9Z)-Octadecenoic acid 418000.00 449000.00 350000.00 311000.00 96400.00 110000.00 155000.00 184000.00 2190000.00 2130000.00 1610000.00 346000.00 362000.00 1240000.00 1520000.00 223000.00 238000.00 (E)-4-(Trimethylammonio)but-2-enoate 81100000.00 87300000.00 64900000.00 69300000.00 69100000.00 69000000.00 61000000.00 58900000.00 67000000.00 72700000.00 63600000.00 103000000.00 97200000.00 68100000.00 69100000.00 100000000.00 99300000.00 (R)-2,3-Dihydroxypropane-1-sulfonate 367000.00 488000.00 311000.00 302000.00 334000.00 361000.00 260000.00 140000.00 213000.00 241000.00 312000.00 283000.00 288000.00 279000.00 270000.00 497000.00 447000.00 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1 756000.00 805000.00 954000.00 965000.00 542000.00 554000.00 858000.00 959000.00 263000.00 219000.00 220000.00 828000.00 836000.00 154000.00 156000.00 546000.00 585000.00 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2 30200000.00 30500000.00 30900000.00 29700000.00 33000000.00 30800000.00 29700000.00 29400000.00 35200000.00 36000000.00 31400000.00 36100000.00 38100000.00 34100000.00 35700000.00 32100000.00 36000000.00 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1 544000.00 509000.00 574000.00 526000.00 445000.00 448000.00 364000.00 347000.00 405000.00 384000.00 288000.00 482000.00 516000.00 315000.00 353000.00 448000.00 375000.00 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2 1020000.00 1090000.00 902000.00 872000.00 599000.00 573000.00 883000.00 1100000.00 1320000.00 1240000.00 145000.00 1480000.00 1590000.00 1260000.00 1470000.00 1300000.00 1410000.00 (S)-2-Hydroxypropylphosphonate 178000.00 616000.00 201000.00 161000.00 492000.00 542000.00 513000.00 198000.00 113000.00 439000.00 528000.00 450000.00 463000.00 140000.00 106000.00 471000.00 470000.00 (S)-ATPA_1 18500.00 15500.00 19000.00 27900.00 20000.00 35200.00 41400.00 310000.00 373000.00 649000.00 58700.00 75400.00 201000.00 202000.00 73500.00 60500.00 (S)-ATPA_2 1020000.00 890000.00 674000.00 733000.00 696000.00 626000.00 658000.00 753000.00 889000.00 787000.00 425000.00 459000.00 508000.00 1120000.00 1030000.00 467000.00 471000.00 (S)-Malate 142000.00 139000.00 59900.00 78900.00 61300.00 75300.00 85100.00 120000.00 283000.00 273000.00 49800.00 115000.00 107000.00 229000.00 208000.00 95200.00 107000.00 1,2,3-Trihydroxybenzene 8100000.00 10200000.00 10400000.00 7300000.00 6210000.00 6760000.00 9360000.00 8860000.00 7840000.00 8100000.00 7570000.00 8590000.00 8780000.00 8020000.00 8130000.00 7910000.00 8480000.00 1,2,6-Hexanetriol 1350000.00 1440000.00 1080000.00 1120000.00 1440000.00 1370000.00 1190000.00 1100000.00 1440000.00 1630000.00 1610000.00 2020000.00 1980000.00 1600000.00 1350000.00 1610000.00 1730000.00 1,8-Dinitropyrene_1 87000.00 914000.00 396000.00 353000.00 324000.00 293000.00 809000.00 81800.00 1800000.00 1890000.00 300000.00 750000.00 751000.00 1380000.00 1660000.00 641000.00 779000.00 1,8-Dinitropyrene_2 863000.00 914000.00 396000.00 353000.00 324000.00 293000.00 809000.00 843000.00 1800000.00 1890000.00 496000.00 73400.00 751000.00 1380000.00 1660000.00 641000.00 779000.00 10-Desacetyltaxuyunnanin C 493000.00 521000.00 105000.00 100000.00 274000.00 271000.00 6380000.00 5970000.00 5230000.00 1000000.00 1130000.00 4840000.00 5530000.00 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 149000.00 120000.00 109000.00 120000.00 153000.00 132000.00 141000.00 155000.00 144000.00 173000.00 182000.00 242000.00 208000.00 258000.00 226000.00 619000.00 622000.00 11H-Benz[bc]aceanthrylene 2240000.00 2140000.00 2450000.00 2250000.00 1820000.00 2040000.00 2130000.00 2350000.00 2520000.00 2250000.00 1850000.00 2380000.00 2230000.00 1860000.00 1840000.00 2030000.00 2540000.00 1'-Acetoxyeugenol acetate 87800.00 109000.00 87200.00 79000.00 87300.00 87900.00 104000.00 106000.00 15600.00 16500.00 12600.00 73700.00 66800.00 73500.00 81000.00 1-Aminocyclopropane-1-carboxylate 691000.00 586000.00 728000.00 747000.00 588000.00 652000.00 651000.00 642000.00 743000.00 789000.00 737000.00 921000.00 830000.00 680000.00 622000.00 785000.00 675000.00 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 58100.00 43000.00 322000.00 348000.00 132000.00 135000.00 273000.00 239000.00 670000.00 806000.00 1720000.00 50500.00 15700.00 589000.00 750000.00 44200.00 50100.00 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate 1230000.00 1560000.00 941000.00 1370000.00 1080000.00 1090000.00 1250000.00 1170000.00 1260000.00 1580000.00 1000000.00 1270000.00 1270000.00 1160000.00 1310000.00 108000.00 1370000.00 1-Methyladenosine 26800.00 449000.00 309000.00 10000.00 301000.00 82000.00 44500.00 392000.00 336000.00 302000.00 29700.00 14100.00 252000.00 194000.00 253000.00 178000.00 210000.00 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 451000.00 471000.00 350000.00 387000.00 102000.00 87400.00 399000.00 395000.00 651000.00 617000.00 277000.00 599000.00 546000.00 399000.00 479000.00 476000.00 418000.00 1-Palmitoylglycerophosphocholine 23200000.00 24900000.00 18900000.00 6430000.00 4480000.00 4170000.00 4040000.00 19300000.00 47900000.00 35300000.00 25100000.00 15000000.00 36000000.00 26300000.00 31200000.00 25800000.00 26900000.00 1-Phenylethylamine 503000.00 529000.00 296000.00 293000.00 491000.00 544000.00 387000.00 445000.00 488000.00 475000.00 692000.00 831000.00 772000.00 747000.00 718000.00 719000.00 704000.00 1-Pyrroline-2-carboxylate 374000.00 374000.00 2450000.00 2440000.00 973000.00 998000.00 961000.00 1000000.00 478000.00 497000.00 879000.00 303000.00 340000.00 583000.00 564000.00 291000.00 259000.00 2-(3'-Methylthio)propylmalic acid 614000.00 2-(6'-Methylthio)hexylmalic acid 1370000.00 1500000.00 5090000.00 5730000.00 4340000.00 4310000.00 4370000.00 5040000.00 399000.00 347000.00 2130000.00 488000.00 451000.00 268000.00 277000.00 622000.00 755000.00 2,2',3-Trihydroxybiphenyl 2230000.00 2250000.00 1680000.00 3110000.00 1660000.00 1690000.00 2280000.00 1490000.00 2490000.00 2140000.00 1810000.00 2540000.00 1850000.00 2530000.00 2070000.00 2120000.00 2170000.00 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 327000.00 303000.00 84100.00 119000.00 182000.00 198000.00 16900.00 28500.00 580000.00 628000.00 643000.00 398000.00 403000.00 651000.00 609000.00 20200.00 13600.00 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_1 247000.00 281000.00 57000.00 62400.00 107000.00 110000.00 12500.00 2150000.00 2220000.00 1120000.00 595000.00 574000.00 2050000.00 1850000.00 14500.00 17300.00 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_2 53200.00 47000.00 73200.00 22300.00 129000.00 105000.00 74200.00 48700.00 44800.00 143000.00 108000.00 2,3,5-Trihydroxytoluene 54500.00 45600.00 113000.00 84700.00 36100.00 41800.00 92700.00 82400.00 159000.00 186000.00 522000.00 90300.00 87800.00 153000.00 140000.00 48700.00 39300.00 2,3,6-Trihydroxypyridine 154000.00 130000.00 550000.00 512000.00 208000.00 217000.00 498000.00 499000.00 641000.00 656000.00 439000.00 319000.00 415000.00 802000.00 772000.00 344000.00 319000.00 2,3-Dimethylmaleate 6820000.00 8560000.00 8140000.00 6340000.00 5150000.00 5980000.00 8580000.00 7590000.00 7070000.00 7290000.00 6710000.00 7590000.00 7230000.00 7190000.00 6830000.00 7320000.00 6900000.00 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 46100.00 55900.00 28800.00 42800.00 26800.00 47500.00 50900.00 47000.00 36300.00 15800.00 44100.00 28500.00 36800.00 37200.00 33700.00 10800.00 35200.00 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol 293000.00 1870000.00 338000.00 347000.00 1880000.00 1600000.00 1710000.00 280000.00 273000.00 1240000.00 1480000.00 1680000.00 1590000.00 195000.00 384000.00 1330000.00 1790000.00 2,4,6-Trichloro-4'-biphenylol 447000.00 488000.00 461000.00 507000.00 440000.00 410000.00 445000.00 482000.00 357000.00 363000.00 396000.00 479000.00 465000.00 515000.00 476000.00 437000.00 445000.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_1 554000.00 615000.00 415000.00 432000.00 436000.00 468000.00 318000.00 300000.00 1030000.00 1090000.00 102000.00 1410000.00 1290000.00 671000.00 678000.00 850000.00 953000.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_2 19400.00 25500.00 11100.00 9680.00 82100.00 114000.00 121000.00 41900.00 39900.00 40000.00 41100.00 29900.00 30100.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_3 53400.00 21100.00 21300.00 21900.00 21000.00 26900.00 21200.00 288000.00 331000.00 1750000.00 88800.00 97200.00 192000.00 215000.00 87200.00 101000.00 2,4-DP 441000.00 1530000.00 511000.00 474000.00 1730000.00 1620000.00 1800000.00 426000.00 277000.00 1220000.00 1510000.00 1530000.00 1350000.00 336000.00 360000.00 1380000.00 1530000.00 2,5-Dichloro-4-oxohex-2-enedioate 94400000.00 97800000.00 88700000.00 85300000.00 92800000.00 93300000.00 88900000.00 87100000.00 92000000.00 96300000.00 86800000.00 82900000.00 94900000.00 97100000.00 94400000.00 100000000.00 94800000.00 2,5-Dioxopentanoate 198000.00 195000.00 207000.00 213000.00 252000.00 209000.00 129000.00 133000.00 167000.00 150000.00 114000.00 183000.00 158000.00 156000.00 120000.00 110000.00 134000.00 2-Aceto-2-hydroxybutanoate_1 541000.00 462000.00 550000.00 517000.00 698000.00 447000.00 449000.00 588000.00 476000.00 605000.00 718000.00 588000.00 613000.00 516000.00 570000.00 543000.00 571000.00 2-Aceto-2-hydroxybutanoate_2 1470000.00 1490000.00 1470000.00 1450000.00 839000.00 909000.00 1550000.00 1390000.00 1100000.00 1240000.00 934000.00 1460000.00 1410000.00 1390000.00 1400000.00 1370000.00 1220000.00 2-Amino-9,10-epoxy-8-oxodecanoic acid 90800.00 106000.00 371000.00 557000.00 133000.00 178000.00 249000.00 258000.00 14200.00 16100.00 108000.00 121000.00 190000.00 199000.00 2-Amino-9H-pyrido[2,3-b]indole 595000.00 593000.00 657000.00 635000.00 541000.00 613000.00 501000.00 505000.00 800000.00 808000.00 559000.00 866000.00 814000.00 648000.00 697000.00 800000.00 777000.00 2-Aminoadenosine 157000.00 184000.00 138000.00 161000.00 154000.00 146000.00 154000.00 147000.00 18100.00 24100.00 17200.00 18900.00 127000.00 137000.00 107000.00 2-Aminomuconate 481000.00 437000.00 629000.00 655000.00 475000.00 454000.00 317000.00 292000.00 168000.00 207000.00 84800.00 120000.00 159000.00 107000.00 88500.00 180000.00 197000.00 2-Chloro-cis,cis-muconate 93300.00 117000.00 90800.00 97900.00 139000.00 133000.00 129000.00 77700.00 78500.00 129000.00 111000.00 140000.00 143000.00 79900.00 110000.00 104000.00 123000.00 2-Ethylhexyl phthalate_1 92300.00 143000.00 102000.00 107000.00 83100.00 96800.00 82500.00 111000.00 81800.00 66600.00 79400.00 85300.00 71600.00 76400.00 124000.00 82200.00 129000.00 2-Ethylhexyl phthalate_2 70500.00 97600.00 214000.00 249000.00 131000.00 66700.00 95800.00 117000.00 60500.00 28800.00 19300.00 56700.00 60600.00 21400.00 85800.00 131000.00 155000.00 2-Ethylhexyl phthalate_3 656000.00 695000.00 625000.00 706000.00 536000.00 616000.00 607000.00 714000.00 670000.00 645000.00 494000.00 594000.00 586000.00 894000.00 839000.00 585000.00 712000.00 2-Ethylhexyl phthalate_4 19300.00 77500.00 16400.00 21500.00 18800.00 24100.00 23100.00 21600.00 62800.00 49000.00 36200.00 22900.00 23900.00 33900.00 96200.00 22700.00 29300.00 2-Furoate 527000.00 502000.00 503000.00 495000.00 422000.00 476000.00 573000.00 524000.00 488000.00 511000.00 488000.00 529000.00 506000.00 514000.00 491000.00 480000.00 484000.00 2-Hydroxycyclohexan-1-one_1 221000.00 164000.00 282000.00 252000.00 217000.00 231000.00 254000.00 227000.00 222000.00 201000.00 140000.00 201000.00 181000.00 165000.00 211000.00 136000.00 148000.00 2-Hydroxycyclohexan-1-one_2 2430000.00 3990000.00 3290000.00 1920000.00 3230000.00 1950000.00 2670000.00 4560000.00 1280000.00 504000.00 2340000.00 2840000.00 4720000.00 684000.00 1920000.00 2890000.00 4780000.00 2-Hydroxyethylphosphonate 9400.00 21300.00 13200.00 153000.00 131000.00 13500.00 6870.00 12600.00 1360000.00 2-Hydroxymethylclavam 4400000.00 2910000.00 4800000.00 4640000.00 2160000.00 2300000.00 3060000.00 4860000.00 5870000.00 3540000.00 2600000.00 3420000.00 3630000.00 4730000.00 4310000.00 2990000.00 2870000.00 2-Methylaminoadenosine_1 195000.00 189000.00 43400.00 28100.00 82700.00 83900.00 458000.00 465000.00 454000.00 156000.00 215000.00 608000.00 507000.00 2-Methylaminoadenosine_2 51500.00 59900.00 24300.00 24300.00 39100.00 47600.00 16600.00 14700.00 229000.00 212000.00 108000.00 20400.00 33000.00 76700.00 110000.00 14600.00 23400.00 2-Naphthylamine_1 661000.00 839000.00 842000.00 690000.00 772000.00 610000.00 664000.00 632000.00 830000.00 849000.00 381000.00 1160000.00 1160000.00 591000.00 643000.00 853000.00 990000.00 2-Naphthylamine_2 952000.00 1020000.00 1380000.00 1310000.00 1060000.00 955000.00 1490000.00 1640000.00 788000.00 577000.00 202000.00 961000.00 1030000.00 519000.00 580000.00 1120000.00 1230000.00 2-Oxoglutaramate 269000.00 270000.00 940000.00 963000.00 395000.00 391000.00 964000.00 956000.00 1170000.00 1210000.00 697000.00 669000.00 636000.00 1520000.00 1450000.00 610000.00 600000.00 2-Oxosuberate 11200000.00 11100000.00 11700000.00 11100000.00 10600000.00 11400000.00 9640000.00 9400000.00 13400000.00 14300000.00 5820000.00 17500000.00 18400000.00 9480000.00 9280000.00 13600000.00 15000000.00 2-Thiophenesulfonamide 579000.00 512000.00 549000.00 609000.00 568000.00 541000.00 597000.00 547000.00 534000.00 620000.00 622000.00 603000.00 577000.00 614000.00 556000.00 583000.00 534000.00 3-(2-Hydroxyphenyl)propanoate 458000.00 444000.00 556000.00 525000.00 630000.00 585000.00 660000.00 805000.00 689000.00 621000.00 648000.00 390000.00 433000.00 576000.00 647000.00 415000.00 487000.00 3,3'-Dimethylbisphenol A 119000.00 143000.00 241000.00 274000.00 14000.00 82500.00 80600.00 563000.00 662000.00 364000.00 642000.00 614000.00 468000.00 479000.00 292000.00 407000.00 3,4-Dihydroxyphenylethyleneglycol_1 259000.00 291000.00 261000.00 243000.00 327000.00 291000.00 224000.00 232000.00 344000.00 362000.00 421000.00 270000.00 263000.00 295000.00 328000.00 257000.00 240000.00 3,4-Dihydroxyphenylethyleneglycol_2 165000.00 176000.00 142000.00 138000.00 164000.00 130000.00 54700.00 149000.00 234000.00 206000.00 140000.00 216000.00 246000.00 181000.00 183000.00 217000.00 155000.00 3,4-Dihydroxyphenylethyleneglycol_3 36100.00 38800.00 42900.00 36800.00 58400.00 48200.00 46600.00 39600.00 30800.00 16700.00 16900.00 40800.00 32600.00 27700.00 15300.00 23900.00 19100.00 3,4-Methylenedioxymethamphetamine_1 166000.00 173000.00 135000.00 151000.00 318000.00 315000.00 130000.00 165000.00 137000.00 143000.00 271000.00 332000.00 319000.00 351000.00 393000.00 176000.00 198000.00 3,4-Methylenedioxymethamphetamine_2 1760000.00 2090000.00 1570000.00 1690000.00 1970000.00 2270000.00 2090000.00 1680000.00 1620000.00 2060000.00 1760000.00 2010000.00 1800000.00 1920000.00 1750000.00 2220000.00 2000000.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 16900.00 23400.00 16200.00 21200.00 29600.00 53000.00 518000.00 381000.00 122000.00 43000.00 106000.00 572000.00 87800.00 205000.00 189000.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 136000.00 66800.00 46700.00 49600.00 63300.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3 26700.00 48400.00 58200.00 78300.00 11900.00 619000.00 704000.00 231000.00 17300.00 45800.00 159000.00 195000.00 16000.00 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 35400000.00 39200000.00 33300000.00 28800000.00 29200000.00 25600000.00 27500000.00 30000000.00 39500000.00 38900000.00 24100000.00 35800000.00 37600000.00 25900000.00 28200000.00 33500000.00 34000000.00 3-Chloro-D-alanine_1 364000.00 404000.00 375000.00 279000.00 411000.00 413000.00 972000.00 888000.00 1960000.00 2460000.00 291000.00 998000.00 885000.00 352000.00 303000.00 245000.00 218000.00 3-Chloro-D-alanine_2 116000.00 86500.00 87100.00 111000.00 83100.00 97900.00 73200.00 98200.00 102000.00 90100.00 97500.00 84400.00 96100.00 103000.00 98600.00 96700.00 96200.00 3-Chloro-D-alanine_3 180000.00 107000.00 161000.00 239000.00 77500.00 117000.00 103000.00 172000.00 182000.00 94100.00 107000.00 120000.00 113000.00 169000.00 135000.00 132000.00 90100.00 3-Dehydroecdysone_1 22500.00 23000.00 14400.00 20200.00 12300.00 1880000.00 1740000.00 1110000.00 81800.00 96400.00 808000.00 494000.00 3-Dehydroecdysone_2 33200.00 499000.00 195000.00 33700.00 30400.00 168000.00 65300.00 3-Dehydroshikimate 70700.00 47200.00 62800.00 61800.00 43900.00 44700.00 66300.00 53900.00 77200.00 74500.00 23200.00 52300.00 63500.00 45300.00 52800.00 51800.00 44000.00 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1 2720000.00 2860000.00 1230000.00 226000.00 335000.00 365000.00 506000.00 352000.00 49700000.00 44300000.00 24300000.00 4600000.00 4550000.00 24900000.00 29500000.00 952000.00 1000000.00 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2 553000.00 606000.00 399000.00 402000.00 136000.00 113000.00 768000.00 659000.00 9060000.00 8180000.00 4540000.00 602000.00 667000.00 5960000.00 6480000.00 660000.00 634000.00 3-Hydroxyanthranilate_1 68500.00 52500.00 53200.00 74900.00 55700.00 51600.00 52000.00 65100.00 63900.00 59800.00 56200.00 49000.00 68700.00 66100.00 65400.00 47400.00 61400.00 3-Hydroxyanthranilate_2 200000.00 354000.00 115000.00 126000.00 191000.00 167000.00 287000.00 197000.00 102000.00 130000.00 118000.00 151000.00 155000.00 74600.00 84800.00 202000.00 228000.00 3-Hydroxy-L-glutamate 590000.00 511000.00 333000.00 376000.00 474000.00 510000.00 295000.00 284000.00 508000.00 537000.00 326000.00 830000.00 828000.00 522000.00 399000.00 679000.00 636000.00 3-Ketosphingosine 135000.00 111000.00 186000.00 234000.00 48600.00 87000.00 84500.00 59800.00 6840000.00 6800000.00 19600000.00 147000.00 130000.00 3990000.00 4460000.00 73400.00 57900.00 3-Methyl-2-oxobutanoic acid 15900000.00 17000000.00 16500000.00 14900000.00 10200000.00 11300000.00 17300000.00 14700000.00 13500000.00 15000000.00 12500000.00 16600000.00 14600000.00 16200000.00 15400000.00 15300000.00 14000000.00 3-Methyleneoxindole_1 1990000.00 1870000.00 1990000.00 1940000.00 1950000.00 1950000.00 1560000.00 1750000.00 2230000.00 2570000.00 1100000.00 2780000.00 2910000.00 238000.00 211000.00 2350000.00 2370000.00 3-Methyleneoxindole_2 108000.00 100000.00 190000.00 169000.00 58500.00 23800.00 20900.00 25800.00 233000.00 195000.00 22100.00 105000.00 110000.00 149000.00 90200.00 31800.00 66100.00 3-Methyleneoxindole_3 1460000.00 1430000.00 1870000.00 1850000.00 1110000.00 1180000.00 1660000.00 1620000.00 1390000.00 1440000.00 140000.00 1730000.00 1630000.00 1040000.00 855000.00 1450000.00 1460000.00 3-Methylguanine_1 2730000.00 1820000.00 3460000.00 3060000.00 2640000.00 3010000.00 2940000.00 3060000.00 3570000.00 3300000.00 3640000.00 3980000.00 3700000.00 2220000.00 2680000.00 3580000.00 2950000.00 3-Methylguanine_2 382000.00 316000.00 324000.00 300000.00 230000.00 257000.00 266000.00 448000.00 413000.00 255000.00 177000.00 235000.00 216000.00 236000.00 237000.00 210000.00 182000.00 3-O-alpha-Mycarosylerythronolide B 332000.00 316000.00 159000.00 159000.00 26500.00 40000.00 94000.00 141000.00 881000.00 949000.00 691000.00 598000.00 415000.00 488000.00 237000.00 280000.00 3-Sulfocatechol 416000.00 462000.00 492000.00 555000.00 258000.00 796000.00 305000.00 342000.00 376000.00 503000.00 518000.00 962000.00 1030000.00 506000.00 378000.00 853000.00 979000.00 3-Sulfomuconate 376000.00 457000.00 180000.00 196000.00 221000.00 307000.00 345000.00 346000.00 468000.00 537000.00 178000.00 403000.00 307000.00 370000.00 437000.00 362000.00 342000.00 3-Sulfopyruvate 132000.00 140000.00 140000.00 102000.00 83000.00 98800.00 54400.00 56700.00 70100.00 19700.00 17100.00 65200.00 73200.00 75100.00 55200.00 3-tert-Butyl-5-methylcatechol_1 63300.00 60200.00 71300.00 74800.00 76200.00 67600.00 87700.00 112000.00 118000.00 111000.00 153000.00 71700.00 69400.00 127000.00 142000.00 53300.00 56000.00 3-tert-Butyl-5-methylcatechol_2 16000.00 8820.00 13900.00 11800.00 7480.00 9550.00 11300.00 292000.00 299000.00 208000.00 28900.00 28100.00 259000.00 244000.00 17400.00 16900.00 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 1050000.00 895000.00 923000.00 973000.00 890000.00 833000.00 810000.00 870000.00 996000.00 984000.00 973000.00 1090000.00 1110000.00 1150000.00 987000.00 884000.00 987000.00 4-Acetamidobutanoate_1 295000.00 287000.00 469000.00 499000.00 358000.00 358000.00 573000.00 596000.00 390000.00 400000.00 233000.00 279000.00 286000.00 448000.00 451000.00 401000.00 466000.00 4-Acetamidobutanoate_2 191000.00 235000.00 273000.00 314000.00 222000.00 277000.00 247000.00 180000.00 286000.00 263000.00 216000.00 316000.00 295000.00 262000.00 249000.00 263000.00 282000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_1 239000.00 241000.00 169000.00 179000.00 80500.00 66200.00 176000.00 159000.00 468000.00 479000.00 240000.00 404000.00 411000.00 284000.00 295000.00 221000.00 210000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_2 254000.00 294000.00 192000.00 205000.00 99800.00 62500.00 124000.00 123000.00 783000.00 788000.00 564000.00 611000.00 637000.00 356000.00 405000.00 223000.00 205000.00 4-Amino-5-hydroxymethyl-2-methylpyrimidine 265000.00 233000.00 346000.00 329000.00 369000.00 330000.00 173000.00 229000.00 422000.00 330000.00 400000.00 265000.00 309000.00 276000.00 281000.00 361000.00 479000.00 4-Aminobiphenyl 1320000.00 1300000.00 1600000.00 1280000.00 1470000.00 1170000.00 1150000.00 1300000.00 1060000.00 1100000.00 1210000.00 1060000.00 1340000.00 1020000.00 1310000.00 975000.00 1360000.00 4-Aminobutanoate 2230000.00 2210000.00 2400000.00 2590000.00 1880000.00 1900000.00 1970000.00 1840000.00 1690000.00 1910000.00 1390000.00 1960000.00 1930000.00 1670000.00 1470000.00 1910000.00 1760000.00 4-Cumylphenol 62400.00 121000.00 12100.00 39200.00 60600.00 62800.00 60000.00 26600.00 128000.00 65700.00 53900.00 10800.00 16800.00 4-Dodecylphenol_1 566000.00 526000.00 403000.00 496000.00 138000.00 160000.00 322000.00 291000.00 3950000.00 3640000.00 2830000.00 593000.00 612000.00 2500000.00 2750000.00 349000.00 363000.00 4-Dodecylphenol_2 137000.00 158000.00 112000.00 101000.00 31600.00 51300.00 47500.00 42400.00 330000.00 254000.00 72900.00 390000.00 349000.00 143000.00 145000.00 64500.00 80900.00 4-Fluorocyclohexadiene-cis,cis-1,2-diol_1 1870000.00 2070000.00 2240000.00 2030000.00 2090000.00 2210000.00 1870000.00 1950000.00 2290000.00 2250000.00 2270000.00 2650000.00 2520000.00 1700000.00 1700000.00 2460000.00 2190000.00 4-Fluorocyclohexadiene-cis,cis-1,2-diol_2 2160000.00 2260000.00 960000.00 835000.00 1600000.00 1530000.00 927000.00 1030000.00 1890000.00 1620000.00 506000.00 1260000.00 1350000.00 1010000.00 1120000.00 1840000.00 1900000.00 4-Guanidinobutanal_1 120000.00 126000.00 141000.00 154000.00 197000.00 202000.00 134000.00 123000.00 346000.00 339000.00 231000.00 519000.00 524000.00 175000.00 179000.00 904000.00 880000.00 4-Guanidinobutanal_2 265000.00 471000.00 42800.00 297000.00 21100.00 486000.00 186000.00 43300.00 23500.00 297000.00 4-Guanidinobutanoate_1 323000.00 290000.00 294000.00 245000.00 283000.00 261000.00 475000.00 517000.00 138000.00 138000.00 114000.00 198000.00 285000.00 214000.00 213000.00 311000.00 346000.00 4-Guanidinobutanoate_2 1580000.00 1560000.00 4350000.00 4180000.00 2410000.00 2290000.00 2660000.00 2720000.00 3320000.00 3360000.00 2130000.00 3720000.00 3640000.00 2540000.00 2480000.00 2500000.00 2350000.00 4-Hydroxy-3-nitrosobenzamide 284000.00 293000.00 73200.00 66000.00 62300.00 60700.00 186000.00 210000.00 825000.00 771000.00 56400.00 215000.00 210000.00 517000.00 574000.00 153000.00 192000.00 4-Hydroxy-4-methylglutamate 161000.00 181000.00 266000.00 224000.00 437000.00 533000.00 204000.00 187000.00 1000000.00 1120000.00 322000.00 534000.00 523000.00 524000.00 517000.00 1140000.00 1090000.00 4-Hydroxybutanoic acid_1 1180000.00 1000000.00 616000.00 685000.00 515000.00 569000.00 1030000.00 1080000.00 2270000.00 2340000.00 440000.00 930000.00 869000.00 1830000.00 1720000.00 825000.00 821000.00 4-Hydroxybutanoic acid_2 132000.00 114000.00 110000.00 99400.00 117000.00 129000.00 113000.00 114000.00 97100.00 87100.00 141000.00 75500.00 74700.00 71200.00 63700.00 145000.00 138000.00 4-Hydroxyphenylacetate 1170000.00 1330000.00 1200000.00 1120000.00 1170000.00 1120000.00 1130000.00 1210000.00 1180000.00 1150000.00 1210000.00 1130000.00 1360000.00 1130000.00 1210000.00 1140000.00 1230000.00 4-Nitrophenol 195000.00 156000.00 167000.00 170000.00 140000.00 152000.00 129000.00 98300.00 93800.00 101000.00 58800.00 158000.00 156000.00 92700.00 81600.00 178000.00 172000.00 4-Oxocyclohexanecarboxylate 85800.00 81700.00 76400.00 55500.00 51800.00 45200.00 124000.00 111000.00 65200.00 61700.00 31700.00 57700.00 46300.00 47800.00 59900.00 62200.00 59100.00 4-Oxoproline_1 22800000.00 23400000.00 23500000.00 22600000.00 21200000.00 22300000.00 21800000.00 21900000.00 40300000.00 40300000.00 46400000.00 34400000.00 34500000.00 37000000.00 35300000.00 30900000.00 31600000.00 4-Oxoproline_2 10600000.00 9560000.00 6240000.00 5420000.00 7250000.00 6390000.00 7000000.00 6360000.00 12100000.00 13100000.00 9190000.00 12700000.00 13100000.00 11000000.00 9970000.00 11000000.00 10600000.00 4-Phenethylphenol_1 1050000.00 925000.00 1050000.00 1030000.00 1020000.00 972000.00 1030000.00 1040000.00 1220000.00 1090000.00 934000.00 1160000.00 1240000.00 1010000.00 1110000.00 1030000.00 1110000.00 4-Phenethylphenol_2 19300.00 16400.00 56400.00 55200.00 24200.00 48300.00 18400.00 25200.00 75400.00 50100.00 74300.00 62600.00 51600.00 17900.00 26800.00 46500.00 51600.00 4-Prenylresveratrol 554000.00 507000.00 509000.00 541000.00 236000.00 263000.00 475000.00 548000.00 502000.00 498000.00 447000.00 489000.00 499000.00 489000.00 600000.00 512000.00 543000.00 4-Pyridoxate 222000.00 286000.00 399000.00 406000.00 309000.00 444000.00 437000.00 406000.00 117000.00 147000.00 225000.00 158000.00 145000.00 94100.00 96800.00 192000.00 189000.00 4-Vinylcyclohexene 6900000.00 12800000.00 8990000.00 4850000.00 8780000.00 5500000.00 7650000.00 15400000.00 2770000.00 1060000.00 6880000.00 9950000.00 15100000.00 1360000.00 4740000.00 8880000.00 15200000.00 5-(2-Hydroxyethyl)-4-methylthiazole 88800.00 90800.00 332000.00 310000.00 237000.00 236000.00 255000.00 321000.00 17900.00 14200.00 123000.00 21900.00 22100.00 13000.00 15700.00 41200.00 54000.00 5,6-Dihydrothymine_1 584000.00 594000.00 586000.00 570000.00 550000.00 574000.00 407000.00 405000.00 602000.00 720000.00 539000.00 668000.00 655000.00 557000.00 568000.00 604000.00 592000.00 5,6-Dihydrothymine_2 255000.00 240000.00 180000.00 210000.00 231000.00 273000.00 257000.00 282000.00 233000.00 242000.00 82600.00 195000.00 186000.00 222000.00 235000.00 130000.00 117000.00 5,6-Dihydrouracil 2380000.00 2600000.00 3120000.00 3090000.00 2490000.00 2690000.00 5210000.00 4540000.00 2500000.00 2490000.00 1360000.00 2190000.00 2330000.00 1830000.00 1760000.00 1460000.00 1560000.00 5-Acetamidopentanoate_1 970000.00 70000.00 900000.00 918000.00 588000.00 583000.00 951000.00 1070000.00 944000.00 72700.00 192000.00 85900.00 84200.00 940000.00 68200.00 1020000.00 75200.00 5-Acetamidopentanoate_2 716000.00 654000.00 76900.00 1260000.00 1030000.00 1020000.00 966000.00 917000.00 54600.00 541000.00 276000.00 661000.00 708000.00 460000.00 419000.00 699000.00 801000.00 5-Acetamidopentanoate_3 108000.00 89300.00 70100.00 70800.00 56900.00 56500.00 91200.00 103000.00 92900.00 79500.00 27800.00 84400.00 89000.00 113000.00 109000.00 88300.00 83000.00 5alpha-Androstan-17beta-ol propionate 80500.00 81100.00 76700.00 76600.00 12700.00 13000.00 40200.00 44500.00 529000.00 476000.00 427000.00 84500.00 87400.00 351000.00 429000.00 42500.00 42600.00 5-Aminolevulinate_1 884000.00 808000.00 747000.00 753000.00 845000.00 747000.00 701000.00 863000.00 904000.00 843000.00 807000.00 953000.00 1010000.00 1040000.00 1100000.00 863000.00 569000.00 5-Aminolevulinate_2 346000.00 286000.00 169000.00 177000.00 197000.00 217000.00 200000.00 598000.00 233000.00 277000.00 138000.00 264000.00 280000.00 174000.00 140000.00 235000.00 201000.00 5-exo-Hydroxy-1,2-campholide 14100000.00 15300000.00 9340000.00 9290000.00 15200000.00 14300000.00 13000000.00 13700000.00 14300000.00 13900000.00 16500000.00 15600000.00 17700000.00 14000000.00 15400000.00 15300000.00 17500000.00 5-Guanidino-2-oxopentanoate 372000.00 324000.00 499000.00 483000.00 491000.00 473000.00 255000.00 214000.00 52400.00 99700.00 201000.00 158000.00 192000.00 62300.00 58300.00 340000.00 394000.00 5-Hydroxyindoleacetate_1 272000.00 310000.00 726000.00 663000.00 1150000.00 1260000.00 795000.00 845000.00 232000.00 361000.00 697000.00 733000.00 771000.00 229000.00 285000.00 809000.00 880000.00 5-Hydroxyindoleacetate_2 510000.00 522000.00 345000.00 330000.00 516000.00 581000.00 808000.00 763000.00 394000.00 361000.00 412000.00 725000.00 702000.00 229000.00 285000.00 775000.00 901000.00 5-Hydroxy-L-tryptophan_1 288000.00 265000.00 206000.00 212000.00 177000.00 160000.00 137000.00 145000.00 542000.00 550000.00 133000.00 828000.00 901000.00 251000.00 291000.00 338000.00 432000.00 5-Hydroxy-L-tryptophan_2 150000.00 151000.00 213000.00 193000.00 173000.00 159000.00 87800.00 109000.00 313000.00 325000.00 88800.00 391000.00 412000.00 169000.00 217000.00 207000.00 230000.00 5-Hydroxy-L-tryptophan_3 99400.00 121000.00 147000.00 117000.00 132000.00 150000.00 131000.00 129000.00 234000.00 213000.00 112000.00 283000.00 287000.00 169000.00 174000.00 206000.00 221000.00 5-Hydroxypentanoate 2230000.00 2300000.00 2740000.00 2580000.00 3250000.00 3260000.00 5440000.00 5450000.00 3760000.00 3580000.00 4190000.00 2450000.00 2460000.00 4080000.00 4370000.00 820000.00 790000.00 5-L-Glutamyl-taurine 129000.00 105000.00 324000.00 300000.00 268000.00 270000.00 99500.00 91700.00 1080000.00 969000.00 3430000.00 360000.00 377000.00 1520000.00 1840000.00 164000.00 180000.00 5-Methylthiopentanaldoxime 1780000.00 1620000.00 939000.00 854000.00 1250000.00 1090000.00 1110000.00 1020000.00 2000000.00 2360000.00 1360000.00 2030000.00 2000000.00 1860000.00 1670000.00 1770000.00 1790000.00 5-Nitro-ortho-anisidine 25100000.00 26400000.00 15000000.00 13900000.00 17200000.00 14700000.00 13600000.00 14000000.00 32900000.00 33800000.00 21300000.00 30000000.00 33400000.00 23700000.00 24800000.00 25000000.00 26600000.00 5-N-Methyloxaluric acid 221000.00 161000.00 130000.00 155000.00 186000.00 195000.00 168000.00 208000.00 236000.00 329000.00 198000.00 341000.00 245000.00 423000.00 275000.00 346000.00 287000.00 5-O-Methyl-myo-inositol 498000.00 580000.00 706000.00 700000.00 494000.00 464000.00 255000.00 305000.00 170000.00 176000.00 104000.00 126000.00 128000.00 78500.00 80600.00 159000.00 181000.00 5-Sulfosalicylate_1 48400.00 49200.00 72500.00 67700.00 53800.00 94300.00 51600.00 71100.00 68300.00 90500.00 75900.00 57900.00 51300.00 47800.00 39500.00 55000.00 41800.00 5-Sulfosalicylate_2 1180000.00 1330000.00 435000.00 494000.00 413000.00 461000.00 1210000.00 1020000.00 2640000.00 3360000.00 411000.00 1110000.00 1140000.00 2240000.00 2190000.00 1040000.00 1020000.00 5-Sulfosalicylate_3 158000.00 109000.00 258000.00 231000.00 140000.00 149000.00 149000.00 135000.00 130000.00 148000.00 238000.00 120000.00 122000.00 108000.00 86800.00 120000.00 89000.00 5-Ureido-4-imidazole carboxylate_1 1690000.00 1640000.00 1830000.00 1930000.00 1240000.00 1270000.00 1160000.00 941000.00 931000.00 1000000.00 499000.00 1790000.00 1800000.00 685000.00 557000.00 1870000.00 1560000.00 5-Ureido-4-imidazole carboxylate_2 406000.00 485000.00 664000.00 668000.00 283000.00 276000.00 1360000.00 1400000.00 353000.00 310000.00 112000.00 304000.00 326000.00 294000.00 312000.00 277000.00 293000.00 6,8-Dimethyl-6,7,8,9-tetradehydroergoline 234000.00 222000.00 111000.00 127000.00 33700.00 57700.00 41000.00 45600.00 350000.00 366000.00 86100.00 588000.00 512000.00 225000.00 195000.00 96500.00 156000.00 6,8-Dimethyl-6,7-didehydroergoline_1 68200.00 79100.00 20800.00 25000.00 12700.00 14700.00 18300.00 20100.00 1730000.00 1560000.00 176000.00 109000.00 104000.00 1250000.00 1490000.00 68900.00 26500.00 6,8-Dimethyl-6,7-didehydroergoline_2 17100.00 105000.00 120000.00 18300.00 13000.00 100000.00 82300.00 11300.00 7,8-Diaminononanoate 10300000.00 8790000.00 12700000.00 12000000.00 15600000.00 13200000.00 5750000.00 7600000.00 15600000.00 14400000.00 15600000.00 13500000.00 14000000.00 14000000.00 16100000.00 14800000.00 16500000.00 7-Chloroemodin 793000.00 837000.00 885000.00 854000.00 921000.00 874000.00 869000.00 831000.00 960000.00 1160000.00 503000.00 1430000.00 1240000.00 853000.00 679000.00 1200000.00 1170000.00 8-Deoxylactucin 301000.00 316000.00 469000.00 486000.00 368000.00 365000.00 466000.00 482000.00 17600.00 246000.00 222000.00 25900.00 21000.00 552000.00 542000.00 9,12,13-TriHOME_1 227000.00 217000.00 206000.00 213000.00 158000.00 202000.00 194000.00 191000.00 606000.00 574000.00 567000.00 307000.00 297000.00 559000.00 575000.00 215000.00 221000.00 9,12,13-TriHOME_2 223000.00 237000.00 200000.00 195000.00 188000.00 214000.00 199000.00 198000.00 472000.00 487000.00 505000.00 334000.00 307000.00 491000.00 504000.00 202000.00 205000.00 Abacavir 1070000.00 1160000.00 379000.00 389000.00 136000.00 113000.00 735000.00 655000.00 3970000.00 3700000.00 156000.00 6060000.00 5880000.00 419000.00 358000.00 5820000.00 5410000.00 Abietate_1 712000.00 876000.00 6620000.00 7210000.00 2020000.00 2210000.00 1590000.00 4630000.00 23300000.00 22300000.00 63600000.00 130000.00 459000.00 11500000.00 19800000.00 745000.00 625000.00 Abietate_2 49100.00 220000.00 146000.00 162000.00 30600.00 49300.00 122000.00 86100.00 1440000.00 2500000.00 1690000.00 306000.00 244000.00 2350000.00 2450000.00 153000.00 195000.00 Acutumidine 84900.00 1440000.00 1280000.00 1400000.00 375000.00 428000.00 13300.00 49200.00 1260000.00 38200.00 1400000.00 Agroclavine_1 162000.00 209000.00 101000.00 92800.00 40700.00 47900.00 47800.00 45900.00 512000.00 555000.00 574000.00 497000.00 180000.00 231000.00 138000.00 143000.00 Agroclavine_2 30800.00 35300.00 18300.00 15600.00 8060.00 12800.00 8500.00 88300.00 94500.00 82400.00 73200.00 45600.00 46300.00 20600.00 17400.00 Alantolactone_1 11800.00 7760.00 10800.00 14500.00 24900.00 113000.00 101000.00 93600.00 24100.00 14100.00 100000.00 126000.00 12200.00 11800.00 Alantolactone_2 17100.00 13500.00 35000.00 20500.00 11700.00 12100.00 11200.00 31700.00 32100.00 125000.00 18200.00 51600.00 28100.00 11400.00 12700.00 Albafuran A 215000.00 200000.00 189000.00 163000.00 55500.00 49400.00 137000.00 162000.00 165000.00 258000.00 13200.00 576000.00 571000.00 93600.00 58900.00 834000.00 721000.00 Allantoate 350000.00 458000.00 191000.00 211000.00 196000.00 192000.00 205000.00 171000.00 650000.00 621000.00 217000.00 784000.00 888000.00 341000.00 361000.00 305000.00 339000.00 Allantoin 5640000.00 5250000.00 10400000.00 11300000.00 5210000.00 5690000.00 11800000.00 10300000.00 4440000.00 4940000.00 7430000.00 4460000.00 4280000.00 3780000.00 3390000.00 3210000.00 3340000.00 Allidochlor 1160000.00 63100.00 1360000.00 1380000.00 1490000.00 1390000.00 1320000.00 1150000.00 676000.00 592000.00 770000.00 1080000.00 1190000.00 848000.00 983000.00 1260000.00 1440000.00 alpha-Ergocryptine 257000.00 303000.00 94300.00 149000.00 13200.00 66900.00 93100.00 500000.00 403000.00 429000.00 518000.00 487000.00 244000.00 181000.00 193000.00 188000.00 alpha-Erythroidine 383000.00 438000.00 251000.00 315000.00 102000.00 80000.00 282000.00 326000.00 286000.00 288000.00 182000.00 640000.00 652000.00 179000.00 162000.00 397000.00 444000.00 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol 113000.00 112000.00 95700.00 74500.00 54600.00 37000.00 113000.00 117000.00 126000.00 114000.00 91000.00 168000.00 114000.00 116000.00 103000.00 137000.00 126000.00 alpha-Ionone_1 12700.00 16800.00 15200.00 32300.00 8710.00 11000.00 11400.00 10900.00 51900.00 37900.00 16000.00 18000.00 18100.00 16300.00 34900.00 11500.00 12200.00 alpha-Ionone_2 13300.00 14600.00 11500.00 14700.00 9640.00 8660.00 11200.00 99300.00 104000.00 119000.00 45500.00 39800.00 42300.00 29600.00 17200.00 16100.00 alpha-Ionone_3 33900.00 43500.00 18700.00 20900.00 12300.00 9880.00 15700.00 14700.00 174000.00 157000.00 132000.00 34000.00 19100.00 111000.00 125000.00 18400.00 17700.00 alpha-Methylstyrene_1 286000.00 239000.00 336000.00 290000.00 1780000.00 1770000.00 685000.00 797000.00 2030000.00 1980000.00 2680000.00 382000.00 444000.00 182000.00 170000.00 385000.00 392000.00 alpha-Methylstyrene_2 174000.00 173000.00 190000.00 184000.00 398000.00 393000.00 241000.00 211000.00 317000.00 304000.00 283000.00 162000.00 161000.00 225000.00 257000.00 67700.00 91100.00 alpha-Oxo-benzeneacetic acid 498000.00 494000.00 495000.00 494000.00 352000.00 405000.00 259000.00 245000.00 244000.00 288000.00 177000.00 390000.00 448000.00 167000.00 144000.00 449000.00 453000.00 alpha-Ribazole 154000.00 142000.00 140000.00 158000.00 99800.00 112000.00 164000.00 116000.00 277000.00 319000.00 141000.00 232000.00 226000.00 336000.00 335000.00 205000.00 177000.00 alpha-Santonin 46400.00 53500.00 15200.00 16600.00 13100.00 11900.00 11100.00 9040.00 96500.00 53900.00 13800.00 121000.00 96000.00 68100.00 44800.00 15100.00 33900.00 alpha-Sinensal_1 1550000.00 1620000.00 1740000.00 1730000.00 1620000.00 1760000.00 1680000.00 1940000.00 1450000.00 1380000.00 1610000.00 1530000.00 1630000.00 1430000.00 1660000.00 1580000.00 1710000.00 alpha-Sinensal_2 186000.00 193000.00 206000.00 94600.00 90000.00 80200.00 74500.00 20000.00 55100.00 49600.00 18400.00 134000.00 54500.00 48700.00 77300.00 196000.00 45800.00 Aminoimidazole ribotide 4290000.00 5110000.00 9800000.00 9310000.00 8140000.00 7600000.00 7780000.00 9760000.00 4200000.00 4960000.00 7630000.00 6860000.00 6600000.00 6070000.00 8090000.00 9550000.00 9890000.00 Ammeline 1030000.00 988000.00 696000.00 673000.00 979000.00 1040000.00 226000.00 851000.00 969000.00 1150000.00 857000.00 1210000.00 1150000.00 1200000.00 1070000.00 1170000.00 931000.00 Angelicin 32700.00 33500.00 26700.00 34800.00 31400.00 17600.00 29600.00 26000.00 31100.00 37300.00 26600.00 32800.00 38000.00 15700.00 26400.00 31800.00 27700.00 Anthocyanin 101000.00 194000.00 562000.00 862000.00 294000.00 384000.00 171000.00 163000.00 38400.00 75100.00 160000.00 66800.00 77600.00 78500.00 78100.00 294000.00 300000.00 Anthopleurine 69900.00 65400.00 86500.00 55100.00 118000.00 128000.00 95000.00 59800.00 484000.00 502000.00 1920000.00 15400.00 24400.00 18900.00 71600.00 68700.00 Anthranilate 256000.00 271000.00 443000.00 412000.00 318000.00 266000.00 383000.00 343000.00 494000.00 605000.00 187000.00 393000.00 345000.00 522000.00 495000.00 259000.00 242000.00 Apigenin 13600.00 21800.00 94300.00 70200.00 63800.00 45400.00 29400.00 27700.00 94800.00 93900.00 552000.00 62000.00 56300.00 182000.00 182000.00 25100.00 31200.00 Arachidonate_1 1590000.00 1760000.00 1900000.00 1880000.00 260000.00 348000.00 1780000.00 1770000.00 37800000.00 39000000.00 27000000.00 2840000.00 2700000.00 33900000.00 34800000.00 2330000.00 3030000.00 Arachidonate_2 58400.00 59900.00 292000.00 116000.00 60300.00 71700.00 164000.00 184000.00 266000.00 286000.00 579000.00 69700.00 42300.00 235000.00 232000.00 55800.00 39600.00 Arginine 1820000.00 1870000.00 366000.00 153000.00 1010000.00 843000.00 1520000.00 1200000.00 1240000.00 1870000.00 181000.00 4580000.00 5530000.00 834000.00 892000.00 11400000.00 12800000.00 Arnebinol 31200.00 31400.00 13900.00 15500.00 7740.00 6660.00 11600.00 21900.00 185000.00 154000.00 167000.00 16500.00 27900.00 173000.00 220000.00 13600.00 26700.00 Aromatic aldehyde_1 598000.00 639000.00 775000.00 640000.00 628000.00 669000.00 739000.00 574000.00 661000.00 753000.00 802000.00 828000.00 863000.00 545000.00 565000.00 705000.00 702000.00 Aromatic aldehyde_2 165000.00 140000.00 193000.00 172000.00 185000.00 186000.00 141000.00 135000.00 212000.00 202000.00 169000.00 219000.00 211000.00 182000.00 177000.00 183000.00 190000.00 Aspartame_1 813000.00 780000.00 412000.00 579000.00 572000.00 562000.00 313000.00 269000.00 821000.00 894000.00 175000.00 651000.00 529000.00 497000.00 656000.00 647000.00 609000.00 Aspartame_2 95000.00 101000.00 257000.00 286000.00 201000.00 174000.00 125000.00 143000.00 127000.00 Bakkenolide A_1 39900.00 39200.00 48100.00 46000.00 11500.00 11500.00 47400.00 44900.00 737000.00 683000.00 496000.00 59600.00 46100.00 602000.00 45100.00 57500.00 57800.00 Bakkenolide A_2 30700.00 30400.00 18500.00 33800.00 24600.00 28400.00 28100.00 26600.00 75400.00 59300.00 47800.00 36500.00 37600.00 55800.00 57800.00 26700.00 19700.00 Bakkenolide A_3 561000.00 571000.00 581000.00 579000.00 591000.00 562000.00 576000.00 641000.00 664000.00 622000.00 598000.00 556000.00 577000.00 597000.00 682000.00 527000.00 661000.00 Beclomethasone 20700.00 579000.00 63700.00 68700.00 45500.00 28500.00 612000.00 1030000.00 5410000.00 62200.00 870000.00 16000.00 15300.00 741000.00 3680000.00 261000.00 5920000.00 Bentazone-sodium 499000.00 397000.00 15600.00 217000.00 243000.00 28500.00 26800.00 Benz[a]acridine_1 2010000.00 2180000.00 2830000.00 3540000.00 8370000.00 8440000.00 3450000.00 2790000.00 615000.00 744000.00 7160000.00 991000.00 1000000.00 1120000.00 987000.00 3730000.00 3590000.00 Benz[a]acridine_2 8420.00 270000.00 287000.00 Benz[a]acridine_3 83400.00 86100.00 Benzimidazole 109000.00 102000.00 112000.00 101000.00 71000.00 79800.00 108000.00 108000.00 106000.00 110000.00 82600.00 131000.00 85600.00 127000.00 86600.00 112000.00 95500.00 Benzoate 1170000.00 1250000.00 1320000.00 1350000.00 1220000.00 1230000.00 1070000.00 1120000.00 1660000.00 1700000.00 1230000.00 1770000.00 1740000.00 1360000.00 1430000.00 1590000.00 1510000.00 Benzofuran 168000.00 177000.00 55100.00 81600.00 115000.00 110000.00 61900.00 72200.00 149000.00 147000.00 160000.00 122000.00 137000.00 210000.00 166000.00 118000.00 138000.00 Benzotrichloride 624000.00 622000.00 477000.00 450000.00 426000.00 434000.00 664000.00 610000.00 845000.00 805000.00 425000.00 660000.00 669000.00 710000.00 708000.00 611000.00 583000.00 Benzoyl phosphate 193000.00 188000.00 90400.00 78600.00 104000.00 79300.00 209000.00 209000.00 443000.00 390000.00 56900.00 187000.00 191000.00 420000.00 404000.00 129000.00 108000.00 Benzyl 2-methyl-3-oxobutanoate 1380000.00 1260000.00 1390000.00 1300000.00 1270000.00 1420000.00 1060000.00 1030000.00 1700000.00 1670000.00 570000.00 2230000.00 2090000.00 1090000.00 906000.00 1570000.00 1700000.00 Benzyl nicotinate 58400.00 23800.00 17300.00 636000.00 612000.00 340000.00 66900.00 97200.00 412000.00 464000.00 23200.00 24000.00 beta-Carboline 109000.00 124000.00 102000.00 85700.00 87600.00 87600.00 58100.00 101000.00 513000.00 461000.00 29300.00 258000.00 282000.00 303000.00 364000.00 127000.00 147000.00 Betamethasone 203000.00 159000.00 149000.00 150000.00 139000.00 171000.00 180000.00 156000.00 221000.00 248000.00 186000.00 296000.00 311000.00 313000.00 296000.00 601000.00 628000.00 Biochanin A 13400.00 14200.00 13800.00 13100.00 17300.00 19300.00 291000.00 262000.00 676000.00 12900.00 13600.00 204000.00 240000.00 14300.00 12200.00 Biotin 267000.00 255000.00 413000.00 415000.00 514000.00 550000.00 302000.00 283000.00 216000.00 184000.00 1150000.00 36500.00 18300.00 313000.00 301000.00 20100.00 41400.00 Biotin sulfoxide 14700000.00 13700000.00 695000.00 568000.00 1490000.00 1370000.00 Bis(chloromethyl) ether 1040000.00 969000.00 1100000.00 1020000.00 921000.00 984000.00 888000.00 1090000.00 1040000.00 958000.00 950000.00 939000.00 980000.00 1020000.00 1060000.00 946000.00 864000.00 Bixin 346000.00 422000.00 385000.00 396000.00 149000.00 156000.00 281000.00 275000.00 741000.00 752000.00 693000.00 418000.00 371000.00 576000.00 685000.00 318000.00 317000.00 Botrydial_1 345000.00 396000.00 347000.00 343000.00 382000.00 357000.00 391000.00 407000.00 726000.00 733000.00 694000.00 376000.00 387000.00 704000.00 729000.00 353000.00 346000.00 Botrydial_2 54800.00 206000.00 72900.00 62300.00 90300.00 76100.00 62300.00 99800.00 371000.00 29500.00 162000.00 61400.00 88900.00 80100.00 55200.00 68000.00 63800.00 Buclizine 128000.00 125000.00 23900.00 145000.00 255000.00 357000.00 211000.00 202000.00 440000.00 454000.00 273000.00 152000.00 119000.00 328000.00 329000.00 65700.00 64100.00 Bufadienolide_1 1250000.00 1310000.00 520000.00 530000.00 145000.00 128000.00 212000.00 131000.00 10900000.00 21100000.00 11800000.00 2250000.00 2160000.00 12000000.00 2230000.00 425000.00 369000.00 Bufadienolide_2 50200.00 143000.00 103000.00 27700.00 26000.00 24100.00 24400.00 225000.00 2300000.00 315000.00 142000.00 54400.00 449000.00 98400.00 1350000.00 85100.00 193000.00 Buprenorphine_1 589000.00 702000.00 456000.00 437000.00 183000.00 135000.00 444000.00 440000.00 1620000.00 226000.00 634000.00 104000.00 1080000.00 577000.00 646000.00 732000.00 802000.00 Buprenorphine_2 18300.00 149000.00 45700.00 61400.00 Buprenorphine_3 57900.00 86600.00 37700.00 22900.00 22100.00 15900.00 141000.00 121000.00 67900.00 56900.00 62100.00 75000.00 55300.00 63000.00 53200.00 Butabarbital_1 101000.00 276000.00 176000.00 179000.00 466000.00 402000.00 382000.00 126000.00 389000.00 877000.00 1260000.00 679000.00 546000.00 500000.00 514000.00 395000.00 527000.00 Butabarbital_2 250000.00 216000.00 133000.00 144000.00 187000.00 190000.00 228000.00 224000.00 258000.00 236000.00 207000.00 213000.00 228000.00 156000.00 194000.00 141000.00 180000.00 Butabarbital_3 50300.00 66700.00 16900.00 23900.00 17600.00 49800.00 66400.00 56100.00 201000.00 11200.00 119000.00 106000.00 Calcidiol 83100.00 95200.00 50900.00 27300.00 11800.00 19500.00 13200.00 88800.00 63200.00 28600.00 23900.00 27000.00 42300.00 26000.00 45200.00 24100.00 Calcium glycerophosphate 428000.00 396000.00 420000.00 507000.00 460000.00 476000.00 426000.00 353000.00 290000.00 399000.00 326000.00 396000.00 345000.00 244000.00 231000.00 469000.00 386000.00 Calcium salicylate 504000.00 532000.00 553000.00 538000.00 552000.00 566000.00 565000.00 595000.00 317000.00 351000.00 451000.00 483000.00 543000.00 400000.00 52900.00 498000.00 525000.00 Calystegin B2 14900.00 24200.00 29300.00 14500.00 141000.00 130000.00 11300.00 11400.00 16100.00 34200.00 1840000.00 10400.00 22900.00 14200.00 15100.00 12400.00 39800.00 Capillanol 68300.00 98500.00 88000.00 92900.00 82400.00 83200.00 91100.00 107000.00 127000.00 107000.00 78400.00 80000.00 118000.00 84600.00 85900.00 95400.00 111000.00 CCCP 349000.00 375000.00 351000.00 374000.00 439000.00 358000.00 337000.00 377000.00 191000.00 229000.00 281000.00 308000.00 363000.00 258000.00 279000.00 304000.00 378000.00 Cilastatin 11800.00 10700.00 11800.00 8090.00 82600.00 160000.00 126000.00 10800.00 11300.00 143000.00 101000.00 12000.00 9640.00 Cinnamaldehyde_1 38600.00 43400.00 95000.00 88900.00 44600.00 43400.00 172000.00 159000.00 174000.00 154000.00 116000.00 89600.00 87700.00 93300.00 92300.00 140000.00 139000.00 Cinnamaldehyde_2 556000.00 1080000.00 655000.00 438000.00 806000.00 406000.00 673000.00 1200000.00 221000.00 155000.00 480000.00 842000.00 1240000.00 124000.00 453000.00 723000.00 1250000.00 Cinnamaldehyde_3 78100.00 83100.00 87500.00 96100.00 77300.00 105000.00 25800.00 89200.00 101000.00 57900.00 28400.00 107000.00 90200.00 82900.00 28700.00 110000.00 118000.00 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 73900.00 64000.00 58900.00 73800.00 62400.00 56900.00 52900.00 86200.00 23900.00 23300.00 15100.00 77600.00 96700.00 16300.00 22800.00 70400.00 65000.00 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2 63600.00 59200.00 75600.00 73800.00 62400.00 50200.00 63600.00 64800.00 23900.00 23300.00 15100.00 77600.00 96700.00 12800.00 22800.00 70400.00 51700.00 Clopyralid 278000.00 198000.00 290000.00 279000.00 228000.00 264000.00 212000.00 256000.00 238000.00 203000.00 183000.00 227000.00 214000.00 236000.00 181000.00 247000.00 228000.00 Corticosterone_1 87700.00 1010000.00 322000.00 331000.00 1250000.00 1040000.00 937000.00 1630000.00 1150000.00 67100.00 235000.00 437000.00 13700.00 832000.00 460000.00 419000.00 Corticosterone_2 11800.00 17300.00 22800.00 58000.00 55900.00 137000.00 97000.00 15500.00 14800.00 16100.00 56400.00 17000.00 Coumarin_1 93600.00 65000.00 133000.00 105000.00 91800.00 69300.00 69300.00 31800.00 72400.00 85300.00 49100.00 79700.00 55700.00 90500.00 75000.00 30100.00 71400.00 Coumarin_2 58900.00 66700.00 175000.00 171000.00 65000.00 87000.00 28000.00 58400.00 25300.00 48900.00 21900.00 173000.00 192000.00 65600.00 72100.00 32400.00 62500.00 Creatine 59500000.00 64600000.00 75300000.00 68000000.00 143000000.00 142000000.00 81700000.00 81900000.00 96000000.00 95100000.00 191000000.00 83200000.00 82100000.00 70900000.00 71700000.00 66200000.00 66100000.00 Creatine-D3 3020000.00 3290000.00 3000000.00 2810000.00 3010000.00 3370000.00 2950000.00 2620000.00 3340000.00 3630000.00 3380000.00 4190000.00 3830000.00 3880000.00 3530000.00 3590000.00 3360000.00 Crotanecine_1 545000.00 480000.00 10400000.00 9840000.00 3910000.00 3720000.00 3780000.00 4120000.00 1460000.00 1640000.00 3130000.00 147000.00 125000.00 1860000.00 1920000.00 78700.00 101000.00 Crotanecine_2 69100.00 52700.00 73300.00 75000.00 78200.00 85900.00 62500.00 69800.00 51200.00 39700.00 33900.00 43600.00 52800.00 39200.00 42700.00 49800.00 38900.00 Cryptopleurine 60900.00 119000.00 90900.00 63200.00 14900.00 15200.00 59800.00 19800.00 367000.00 171000.00 293000.00 78400.00 76500.00 342000.00 83300.00 83800.00 63500.00 Cucurbic acid_1 238000.00 263000.00 261000.00 261000.00 296000.00 265000.00 181000.00 289000.00 248000.00 226000.00 255000.00 222000.00 278000.00 210000.00 243000.00 230000.00 281000.00 Cucurbic acid_2 393000.00 343000.00 340000.00 350000.00 353000.00 344000.00 447000.00 439000.00 199000.00 206000.00 164000.00 357000.00 374000.00 125000.00 178000.00 527000.00 774000.00 Cyclohexane-1,3-dione_1 253000.00 261000.00 234000.00 253000.00 372000.00 345000.00 207000.00 200000.00 109000.00 128000.00 117000.00 120000.00 132000.00 113000.00 102000.00 150000.00 129000.00 Cyclohexane-1,3-dione_2 1260000.00 1230000.00 1350000.00 1210000.00 1240000.00 1160000.00 1070000.00 1170000.00 1340000.00 1210000.00 1300000.00 1330000.00 1500000.00 1300000.00 1290000.00 1090000.00 1250000.00 Cyclohexane-1,3-dione_3 498000.00 524000.00 530000.00 556000.00 531000.00 493000.00 517000.00 483000.00 534000.00 623000.00 571000.00 718000.00 642000.00 588000.00 539000.00 622000.00 574000.00 Cyclohexylsulfamate 928000.00 930000.00 1020000.00 1040000.00 953000.00 937000.00 1120000.00 913000.00 965000.00 1140000.00 884000.00 1130000.00 1120000.00 1060000.00 1050000.00 1120000.00 895000.00 Cytidine 2540000.00 2620000.00 4400000.00 4400000.00 5440000.00 5540000.00 3060000.00 3070000.00 1980000.00 1910000.00 11800000.00 308000.00 382000.00 3080000.00 3140000.00 384000.00 385000.00 Cytosine_1 132000.00 266000.00 119000.00 120000.00 304000.00 296000.00 197000.00 116000.00 98100.00 140000.00 200000.00 167000.00 184000.00 76300.00 65900.00 91900.00 188000.00 Cytosine_2 2320000.00 2170000.00 3950000.00 3870000.00 4770000.00 4850000.00 2690000.00 2760000.00 1600000.00 1740000.00 10500000.00 278000.00 295000.00 2940000.00 2660000.00 323000.00 319000.00 Cytosine_3 1810000.00 1580000.00 1080000.00 1100000.00 1860000.00 1950000.00 1170000.00 1030000.00 837000.00 904000.00 1700000.00 211000.00 219000.00 1010000.00 943000.00 223000.00 235000.00 Deazaflavin 800000.00 624000.00 369000.00 424000.00 664000.00 634000.00 734000.00 366000.00 1490000.00 2310000.00 1160000.00 2190000.00 1670000.00 1820000.00 1190000.00 2720000.00 1930000.00 Debromoaplysiatoxin 614000.00 605000.00 199000.00 680000.00 742000.00 Deethylatrazine 95500000.00 94600000.00 97700000.00 97000000.00 92000000.00 94200000.00 82400000.00 80400000.00 115000000.00 123000000.00 50600000.00 152000000.00 154000000.00 81200000.00 78700000.00 119000000.00 126000000.00 Dehydrospermidine 305000.00 352000.00 273000.00 345000.00 305000.00 330000.00 147000.00 270000.00 272000.00 330000.00 229000.00 455000.00 350000.00 262000.00 317000.00 411000.00 405000.00 Deisopropyldeethylatrazine 117000.00 201000.00 142000.00 155000.00 256000.00 229000.00 276000.00 190000.00 126000.00 176000.00 179000.00 278000.00 242000.00 122000.00 153000.00 224000.00 190000.00 Dethiobiotin_1 112000.00 104000.00 133000.00 94800.00 120000.00 126000.00 96500.00 71700.00 447000.00 572000.00 976000.00 238000.00 190000.00 247000.00 309000.00 177000.00 177000.00 Dethiobiotin_2 99300.00 132000.00 120000.00 116000.00 152000.00 99800.00 140000.00 139000.00 137000.00 128000.00 99900.00 164000.00 119000.00 95400.00 121000.00 153000.00 112000.00 D-Galactose 6-sulfate 693000.00 931000.00 437000.00 466000.00 628000.00 594000.00 976000.00 967000.00 1040000.00 1020000.00 243000.00 526000.00 549000.00 847000.00 1060000.00 506000.00 635000.00 D-Glucarate 727000.00 767000.00 381000.00 384000.00 136000.00 159000.00 672000.00 683000.00 709000.00 757000.00 229000.00 688000.00 669000.00 507000.00 541000.00 502000.00 510000.00 D-Glucose 1120000.00 1100000.00 1300000.00 1150000.00 849000.00 837000.00 654000.00 635000.00 606000.00 689000.00 340000.00 1220000.00 1300000.00 399000.00 410000.00 1190000.00 1170000.00 Diacetylaminoazotoluene 124000.00 132000.00 83800.00 141000.00 19400.00 18600.00 89700.00 77400.00 208000.00 266000.00 178000.00 251000.00 194000.00 178000.00 72000.00 138000.00 86400.00 Dienestrol 824000.00 1010000.00 524000.00 587000.00 216000.00 172000.00 587000.00 554000.00 1140000.00 1100000.00 939000.00 878000.00 950000.00 950000.00 1050000.00 761000.00 785000.00 Diethyl sulfate 91100.00 81400.00 75800.00 78200.00 50200.00 81500.00 23300.00 61700.00 89400.00 75000.00 20500.00 122000.00 109000.00 229000.00 255000.00 102000.00 98300.00 Diethylene glycol_1 60100.00 52100.00 65400.00 62800.00 52400.00 50300.00 64900.00 60400.00 58100.00 55400.00 38100.00 56500.00 62200.00 43700.00 41600.00 50200.00 41000.00 Diethylene glycol_2 1430000.00 1400000.00 816000.00 818000.00 1460000.00 1450000.00 1200000.00 1170000.00 1450000.00 1520000.00 1870000.00 1720000.00 1640000.00 1540000.00 1520000.00 1570000.00 1580000.00 Diethylpropion 161000.00 94600.00 361000.00 405000.00 454000.00 514000.00 197000.00 204000.00 323000.00 421000.00 602000.00 413000.00 364000.00 328000.00 241000.00 422000.00 402000.00 Difenpiramide_1 339000.00 321000.00 355000.00 324000.00 143000.00 152000.00 256000.00 254000.00 293000.00 276000.00 277000.00 298000.00 290000.00 325000.00 273000.00 319000.00 347000.00 Difenpiramide_2 326000.00 324000.00 83500.00 92400.00 257000.00 229000.00 732000.00 695000.00 694000.00 424000.00 487000.00 696000.00 761000.00 Dihydro-4,4-dimethyl-2,3-furandione_1 86400.00 99900.00 229000.00 217000.00 607000.00 537000.00 161000.00 156000.00 454000.00 401000.00 1120000.00 83400.00 93800.00 232000.00 277000.00 99800.00 103000.00 Dihydro-4,4-dimethyl-2,3-furandione_2 3490000.00 3410000.00 2700000.00 2630000.00 2430000.00 2610000.00 3310000.00 3000000.00 3830000.00 4310000.00 2820000.00 4180000.00 4270000.00 3460000.00 3300000.00 3470000.00 3190000.00 Dihydro-4,4-dimethyl-2,3-furandione_3 1850000.00 1840000.00 1820000.00 1730000.00 1800000.00 1620000.00 1810000.00 1600000.00 1750000.00 2030000.00 1140000.00 2180000.00 2240000.00 1790000.00 1540000.00 1540000.00 1560000.00 Dimepiperate_1 268000.00 264000.00 384000.00 445000.00 349000.00 303000.00 275000.00 275000.00 398000.00 355000.00 344000.00 369000.00 409000.00 358000.00 362000.00 332000.00 420000.00 Dimepiperate_2 21400.00 47200.00 64300.00 16100.00 18500.00 28000.00 227000.00 232000.00 25400.00 219000.00 249000.00 86300.00 97100.00 73800.00 80600.00 Dimethisterone 16200.00 15000.00 12800.00 17000.00 18200.00 940000.00 807000.00 1230000.00 40100.00 24300.00 711000.00 804000.00 Dinitrochlorobenzene_1 1420000.00 1830000.00 1380000.00 1410000.00 2160000.00 2060000.00 2230000.00 1750000.00 1100000.00 1600000.00 1020000.00 1430000.00 1270000.00 2000000.00 1540000.00 1340000.00 1370000.00 Dinitrochlorobenzene_2 49800.00 68100.00 91100.00 73400.00 69200.00 70100.00 61800.00 53500.00 31900.00 33900.00 71900.00 24700.00 39200.00 21700.00 26400.00 87200.00 67300.00 Diosgenin_1 22400.00 52500.00 12600.00 746000.00 708000.00 305000.00 50300.00 48900.00 387000.00 439000.00 Diosgenin_2 21600.00 24600.00 453000.00 468000.00 242000.00 67300.00 58800.00 225000.00 282000.00 D-Lysopine_1 491000.00 626000.00 1650000.00 1810000.00 978000.00 929000.00 1700000.00 1360000.00 1300000.00 1430000.00 2740000.00 1960000.00 2080000.00 506000.00 512000.00 1540000.00 1850000.00 D-Lysopine_2 56700.00 30400.00 54300.00 73000.00 17400.00 17200.00 236000.00 199000.00 318000.00 23100.00 17600.00 298000.00 297000.00 16600.00 23700.00 Dobutamine 4250000.00 4410000.00 3980000.00 4110000.00 1310000.00 1390000.00 4690000.00 4720000.00 5310000.00 5320000.00 4080000.00 5330000.00 5440000.00 5120000.00 5380000.00 4950000.00 4840000.00 D-Octopine 96400.00 70300.00 12200.00 118000.00 115000.00 12700.00 14800.00 48500.00 52500.00 457000.00 374000.00 12000.00 16800.00 702000.00 757000.00 Dodecanamide 28900000.00 30700000.00 30400000.00 29300000.00 29300000.00 28400000.00 28800000.00 29600000.00 28500000.00 27200000.00 28100000.00 29700000.00 29000000.00 28800000.00 30200000.00 29300000.00 31500000.00 Dodemorph 234000.00 275000.00 189000.00 155000.00 181000.00 166000.00 200000.00 179000.00 318000.00 330000.00 553000.00 753000.00 687000.00 255000.00 294000.00 137000.00 144000.00 Dopamine 115000.00 123000.00 253000.00 255000.00 249000.00 180000.00 172000.00 187000.00 126000.00 88100.00 201000.00 117000.00 113000.00 122000.00 128000.00 109000.00 157000.00 D-Ribitol 5-phosphate 175000.00 203000.00 189000.00 223000.00 268000.00 275000.00 218000.00 239000.00 428000.00 470000.00 353000.00 451000.00 378000.00 395000.00 409000.00 430000.00 411000.00 D-Ribose 5260000.00 5070000.00 5970000.00 6360000.00 5030000.00 5090000.00 4820000.00 4900000.00 5810000.00 5770000.00 5800000.00 7230000.00 6830000.00 4620000.00 4960000.00 6270000.00 6030000.00 Epothilone C 19300.00 16800.00 14600.00 600000.00 591000.00 433000.00 56600.00 45600.00 384000.00 366000.00 epsilon-Caprolactam 3330000.00 3830000.00 3990000.00 3700000.00 3760000.00 4160000.00 3440000.00 3570000.00 3860000.00 4190000.00 4250000.00 4720000.00 4370000.00 4050000.00 4220000.00 4010000.00 3780000.00 Ethanolamine phosphate 304000.00 318000.00 127000.00 125000.00 52700.00 61800.00 260000.00 297000.00 288000.00 319000.00 109000.00 302000.00 303000.00 244000.00 228000.00 250000.00 223000.00 Ethephon 826000.00 659000.00 700000.00 819000.00 643000.00 670000.00 686000.00 859000.00 799000.00 695000.00 666000.00 757000.00 627000.00 851000.00 784000.00 684000.00 585000.00 Etidronic acid 42100.00 60400.00 38000.00 37900.00 48700.00 64900.00 54900.00 45100.00 13100.00 17300.00 62400.00 38500.00 48200.00 21700.00 14900.00 64000.00 61700.00 Etodolac 17100000.00 16200000.00 16600000.00 18000000.00 7240000.00 7640000.00 16200000.00 17500000.00 14900000.00 13600000.00 13900000.00 16000000.00 15700000.00 16800000.00 16900000.00 17400000.00 17400000.00 Fagomine_1 4490000.00 5430000.00 4490000.00 4680000.00 4850000.00 337000.00 4170000.00 3420000.00 6050000.00 6300000.00 5260000.00 7390000.00 6970000.00 4050000.00 4170000.00 6070000.00 6120000.00 Fagomine_2 397000.00 392000.00 582000.00 519000.00 398000.00 400000.00 378000.00 425000.00 194000.00 196000.00 155000.00 238000.00 210000.00 104000.00 97100.00 143000.00 165000.00 Felbamate 12500.00 13100.00 16300.00 46400.00 35000.00 1870000.00 2030000.00 154000.00 21500.00 25100.00 549000.00 505000.00 40400.00 25800.00 Fenoprofen 200000.00 189000.00 195000.00 225000.00 302000.00 269000.00 141000.00 99000.00 620000.00 665000.00 399000.00 311000.00 382000.00 463000.00 466000.00 260000.00 274000.00 Ferimzone 263000.00 188000.00 123000.00 149000.00 87200.00 100000.00 156000.00 174000.00 284000.00 309000.00 163000.00 228000.00 282000.00 256000.00 213000.00 103000.00 95200.00 Ferricyanide_1 161000.00 138000.00 112000.00 114000.00 110000.00 113000.00 164000.00 158000.00 231000.00 187000.00 96200.00 173000.00 157000.00 156000.00 194000.00 169000.00 167000.00 Ferricyanide_2 671000.00 553000.00 1080000.00 1020000.00 894000.00 939000.00 1710000.00 1630000.00 171000.00 235000.00 844000.00 354000.00 287000.00 260000.00 214000.00 334000.00 273000.00 Fexaramine 140000.00 113000.00 22000.00 24500.00 63500.00 70700.00 2510000.00 2850000.00 2220000.00 227000.00 201000.00 3180000.00 3550000.00 Fexofenadine 6840000.00 16100000.00 7910000.00 2240000.00 2040000.00 1770000.00 4340000.00 4340000.00 22500000.00 18200000.00 8260000.00 11800000.00 11800000.00 5400000.00 6820000.00 6070000.00 6430000.00 Fludrocortisone acetate 197000.00 132000.00 129000.00 85400.00 61300.00 66600.00 118000.00 65500.00 256000.00 303000.00 19200.00 545000.00 573000.00 162000.00 134000.00 230000.00 257000.00 Furfural diethyl acetal_1 884000.00 1060000.00 720000.00 643000.00 921000.00 944000.00 760000.00 770000.00 764000.00 879000.00 1120000.00 1050000.00 1170000.00 872000.00 885000.00 1030000.00 1090000.00 Furfural diethyl acetal_2 190000.00 166000.00 206000.00 159000.00 200000.00 172000.00 168000.00 175000.00 162000.00 170000.00 173000.00 146000.00 178000.00 145000.00 197000.00 172000.00 172000.00 Furfural diethyl acetal_3 123000.00 140000.00 108000.00 98600.00 104000.00 92400.00 72100.00 95600.00 100000.00 92400.00 100000.00 151000.00 182000.00 96700.00 78300.00 125000.00 141000.00 Fusicoccin H 158000.00 143000.00 13400.00 13200.00 23700.00 28800.00 2260000.00 2200000.00 1150000.00 175000.00 177000.00 1460000.00 1480000.00 gamma-Coniceine 715000.00 672000.00 689000.00 792000.00 790000.00 763000.00 690000.00 719000.00 730000.00 718000.00 714000.00 639000.00 652000.00 717000.00 727000.00 668000.00 808000.00 gamma-Glutamyl-gamma-aminobutyraldehyde 10800.00 499000.00 485000.00 172000.00 13500.00 13600.00 251000.00 273000.00 13000.00 9310.00 gamma-L-Glutamyl-D-alanine 119000.00 126000.00 14500.00 5530.00 13900.00 129000.00 130000.00 11700.00 598000.00 567000.00 124000.00 106000.00 271000.00 255000.00 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 74400.00 57100.00 43500.00 49500.00 39100.00 45000.00 30100.00 17100.00 605000.00 513000.00 113000.00 63300.00 86300.00 292000.00 324000.00 35800.00 47600.00 Glutamine 31400000.00 28900000.00 18100000.00 16400000.00 21400000.00 19100000.00 20500000.00 19200000.00 37700000.00 41000000.00 27700000.00 38000000.00 39300000.00 33700000.00 31400000.00 33600000.00 32600000.00 Glutarate_1 767000.00 759000.00 740000.00 758000.00 494000.00 606000.00 836000.00 734000.00 630000.00 749000.00 566000.00 764000.00 710000.00 802000.00 710000.00 745000.00 715000.00 Glutarate_2 105000.00 96900.00 208000.00 204000.00 152000.00 177000.00 268000.00 253000.00 183000.00 158000.00 293000.00 152000.00 181000.00 195000.00 208000.00 135000.00 137000.00 Glycocholate_1 166000.00 142000.00 14700.00 24900.00 66400.00 95800.00 13300000.00 13600000.00 5650000.00 432000.00 457000.00 9710000.00 9630000.00 16400.00 Glycocholate_2 18100.00 22500.00 26000.00 19300.00 628000.00 647000.00 301000.00 23800.00 22200.00 630000.00 637000.00 Glycyl-leucine_1 1290000.00 259000.00 269000.00 1290000.00 931000.00 995000.00 1010000.00 1080000.00 1600000.00 1550000.00 1070000.00 2020000.00 1920000.00 312000.00 267000.00 1700000.00 348000.00 Glycyl-leucine_2 76400.00 65700.00 90500.00 83600.00 61500.00 64000.00 106000.00 104000.00 353000.00 405000.00 159000.00 245000.00 294000.00 271000.00 225000.00 186000.00 233000.00 Glycyl-leucine_3 31100.00 42800.00 58700.00 40200.00 59800.00 29900.00 48800.00 53800.00 318000.00 424000.00 164000.00 91200.00 86100.00 326000.00 292000.00 93700.00 88700.00 Glycyl-leucine_4 1310000.00 1310000.00 1140000.00 1180000.00 936000.00 970000.00 996000.00 1030000.00 1530000.00 1530000.00 1060000.00 1870000.00 1870000.00 1160000.00 1190000.00 1620000.00 1700000.00 GV 150013X 326000.00 306000.00 16100.00 117000.00 133000.00 2310000.00 2290000.00 2590000.00 979000.00 914000.00 2400000.00 2270000.00 Gymnodimine 266000.00 304000.00 196000.00 236000.00 50400.00 62300.00 102000.00 137000.00 625000.00 545000.00 396000.00 344000.00 331000.00 213000.00 263000.00 287000.00 284000.00 Heteropyrithiamine 150000.00 157000.00 193000.00 176000.00 130000.00 137000.00 59000.00 67400.00 245000.00 304000.00 224000.00 199000.00 196000.00 348000.00 332000.00 142000.00 141000.00 Hexadecasphinganine 478000.00 459000.00 373000.00 461000.00 397000.00 380000.00 467000.00 425000.00 372000.00 416000.00 395000.00 447000.00 368000.00 368000.00 444000.00 388000.00 488000.00 Hexylamine 1770000.00 1950000.00 2140000.00 2030000.00 1790000.00 1750000.00 1470000.00 1490000.00 2280000.00 2550000.00 6360000.00 1360000.00 1460000.00 2030000.00 1970000.00 2310000.00 2090000.00 Himbacine 37400.00 29000.00 16900.00 37400.00 43700.00 46100.00 601000.00 592000.00 434000.00 42000.00 47600.00 481000.00 539000.00 18200.00 44000.00 Hippurate 12100000.00 11700000.00 12900000.00 12700000.00 8990000.00 8630000.00 6820000.00 6670000.00 6830000.00 7180000.00 3370000.00 12800000.00 12800000.00 4150000.00 3950000.00 12100000.00 12100000.00 Histamine 92600.00 76700.00 149000.00 177000.00 1240000.00 367000.00 161000.00 125000.00 317000.00 460000.00 516000.00 328000.00 564000.00 270000.00 237000.00 174000.00 112000.00 Hoechst 33342 83600.00 65600.00 14500.00 829000.00 1000000.00 260000.00 232000.00 168000.00 171000.00 308000.00 260000.00 Homostachydrine 33000000.00 33300000.00 26900000.00 27800000.00 24100000.00 23800000.00 18800000.00 20000000.00 22500000.00 23300000.00 21000000.00 33300000.00 33000000.00 22500000.00 21500000.00 33800000.00 35400000.00 Imazaquin 1110000.00 1160000.00 687000.00 822000.00 249000.00 192000.00 695000.00 699000.00 1680000.00 261000.00 1680000.00 1640000.00 1540000.00 1140000.00 1120000.00 1220000.00 1200000.00 Indole_1 227000.00 173000.00 235000.00 250000.00 320000.00 224000.00 257000.00 174000.00 228000.00 270000.00 289000.00 287000.00 345000.00 176000.00 234000.00 234000.00 220000.00 Indole_2 977000.00 945000.00 967000.00 955000.00 920000.00 979000.00 862000.00 853000.00 1060000.00 1280000.00 545000.00 1490000.00 1700000.00 780000.00 703000.00 1270000.00 1260000.00 Indole_3 15600.00 25800.00 17400.00 34700.00 13600.00 30200.00 12300.00 24300.00 103000.00 130000.00 93600.00 28700.00 30200.00 87500.00 106000.00 19300.00 32100.00 Indole_4 355000.00 341000.00 390000.00 357000.00 271000.00 278000.00 201000.00 199000.00 216000.00 207000.00 93800.00 399000.00 398000.00 153000.00 130000.00 322000.00 302000.00 Indole-3-acetaldehyde_1 957000.00 882000.00 1050000.00 1060000.00 1540000.00 1660000.00 1020000.00 1120000.00 6240000.00 6100000.00 27500000.00 236000.00 261000.00 571000.00 480000.00 1080000.00 1010000.00 Indole-3-acetaldehyde_2 65000.00 145000.00 116000.00 132000.00 135000.00 65200.00 56000.00 59100.00 154000.00 159000.00 123000.00 150000.00 166000.00 122000.00 94200.00 149000.00 156000.00 Indole-3-acetate_1 1900000.00 1920000.00 2020000.00 1960000.00 979000.00 992000.00 1620000.00 1620000.00 264000.00 275000.00 91400.00 1150000.00 1250000.00 227000.00 213000.00 1130000.00 1130000.00 Indole-3-acetate_2 27000.00 26500.00 28300.00 27900.00 29200.00 30000.00 28400.00 14800.00 51700.00 60800.00 24300.00 59200.00 44200.00 28500.00 25800.00 27600.00 55800.00 Indoleamine 630000.00 645000.00 764000.00 638000.00 1470000.00 1460000.00 840000.00 829000.00 945000.00 1040000.00 2020000.00 866000.00 816000.00 740000.00 690000.00 681000.00 659000.00 Indolelactate 1240000.00 1410000.00 1650000.00 1700000.00 1700000.00 1730000.00 1940000.00 1890000.00 1040000.00 1080000.00 877000.00 1420000.00 1500000.00 751000.00 700000.00 1760000.00 1880000.00 Indospicine 2520000.00 2220000.00 1150000.00 1220000.00 663000.00 744000.00 3000000.00 2930000.00 2450000.00 2620000.00 1290000.00 2370000.00 2510000.00 2240000.00 2060000.00 2140000.00 1930000.00 Inulicin 25200.00 45100.00 30200.00 27500.00 23200.00 23000.00 25600.00 28900.00 63100.00 69200.00 61800.00 41200.00 53300.00 68800.00 67200.00 26900.00 29700.00 Ipazine 144000.00 157000.00 71900.00 93600.00 43200.00 14400.00 21200.00 204000.00 253000.00 182000.00 23000.00 23700.00 63100.00 95800.00 Isoquinoline_1 81900.00 93200.00 104000.00 94200.00 92600.00 81700.00 94200.00 93500.00 108000.00 67700.00 53800.00 107000.00 120000.00 57800.00 67300.00 134000.00 125000.00 Isoquinoline_2 1490000.00 1560000.00 2050000.00 1920000.00 1180000.00 1150000.00 1850000.00 1990000.00 560000.00 481000.00 404000.00 1670000.00 1730000.00 297000.00 285000.00 1080000.00 1130000.00 Isoquinoline_3 982000.00 910000.00 993000.00 933000.00 1030000.00 1060000.00 906000.00 785000.00 1140000.00 1140000.00 521000.00 1570000.00 1500000.00 785000.00 763000.00 1080000.00 1120000.00 Isoquinoline_4 822000.00 852000.00 583000.00 595000.00 319000.00 267000.00 535000.00 570000.00 699000.00 667000.00 278000.00 613000.00 695000.00 600000.00 607000.00 620000.00 773000.00 Isovalerylcarnitine 1340000.00 1310000.00 3650000.00 4220000.00 1790000.00 1840000.00 1630000.00 1680000.00 1320000.00 1290000.00 863000.00 1390000.00 1460000.00 881000.00 859000.00 1500000.00 1470000.00 Karwinaphthol B 594000.00 677000.00 420000.00 474000.00 135000.00 166000.00 448000.00 402000.00 1110000.00 1040000.00 950000.00 875000.00 840000.00 673000.00 710000.00 580000.00 644000.00 Ketoprofen 12600.00 21700.00 14800.00 18700.00 11500.00 474000.00 398000.00 495000.00 433000.00 395000.00 276000.00 324000.00 544000.00 558000.00 L-2,4-Diaminobutanoate 219000.00 254000.00 228000.00 173000.00 185000.00 193000.00 203000.00 167000.00 206000.00 256000.00 217000.00 341000.00 315000.00 177000.00 151000.00 250000.00 223000.00 L-2-Aminoadipate_1 449000.00 425000.00 586000.00 534000.00 456000.00 418000.00 315000.00 326000.00 976000.00 70500.00 749000.00 1150000.00 1210000.00 748000.00 787000.00 845000.00 905000.00 L-2-Aminoadipate_2 198000.00 224000.00 186000.00 209000.00 192000.00 196000.00 214000.00 225000.00 233000.00 246000.00 156000.00 191000.00 231000.00 39200.00 231000.00 217000.00 192000.00 L-Adrenaline_1 127000.00 142000.00 149000.00 144000.00 163000.00 175000.00 103000.00 127000.00 71200.00 92100.00 70500.00 118000.00 91800.00 28600.00 57400.00 93200.00 123000.00 L-Adrenaline_2 21700.00 17500.00 105000.00 83700.00 97100.00 131000.00 32700.00 47900.00 15200.00 17600.00 99300.00 18900.00 140000.00 22200.00 27400.00 18900.00 21100.00 L-Arginine 112000.00 117000.00 238000.00 178000.00 190000.00 215000.00 138000.00 133000.00 78400.00 83700.00 28300.00 149000.00 128000.00 59800.00 66000.00 142000.00 129000.00 L-Asparagine_1 3230000.00 3800000.00 4440000.00 4440000.00 3670000.00 3700000.00 7750000.00 6650000.00 3650000.00 3790000.00 1860000.00 3220000.00 3240000.00 2730000.00 2540000.00 2270000.00 2210000.00 L-Asparagine_2 201000.00 246000.00 222000.00 217000.00 181000.00 216000.00 182000.00 165000.00 229000.00 247000.00 114000.00 353000.00 424000.00 331000.00 340000.00 359000.00 276000.00 L-Aspartate 4-semialdehyde 874000.00 968000.00 1360000.00 721000.00 1140000.00 976000.00 1070000.00 1000000.00 1160000.00 1480000.00 1320000.00 1150000.00 839000.00 939000.00 898000.00 1320000.00 1250000.00 Latia luciferin 19300.00 17900.00 88200.00 79600.00 21200.00 36200.00 55500.00 57600.00 245000.00 238000.00 665000.00 15300.00 15200.00 183000.00 224000.00 13700.00 13400.00 L-Carnitine 33700000.00 37700000.00 41100000.00 41500000.00 45500000.00 47900000.00 41700000.00 33600000.00 45000000.00 52300000.00 67400000.00 55800000.00 49600000.00 40200000.00 38800000.00 57500000.00 49500000.00 L-Citrulline_1 327000.00 361000.00 409000.00 386000.00 337000.00 338000.00 296000.00 223000.00 175000.00 209000.00 149000.00 286000.00 272000.00 166000.00 133000.00 316000.00 284000.00 L-Citrulline_2 3830000.00 3690000.00 3060000.00 3130000.00 2390000.00 2540000.00 2250000.00 1950000.00 4210000.00 4880000.00 2660000.00 5360000.00 4800000.00 3570000.00 3410000.00 4000000.00 3950000.00 L-Cysteate_1 756000.00 368000.00 767000.00 866000.00 347000.00 455000.00 51800.00 821000.00 648000.00 369000.00 59600.00 338000.00 86200.00 697000.00 651000.00 336000.00 352000.00 L-Cysteate_2 1430000.00 1070000.00 1450000.00 1460000.00 1090000.00 963000.00 977000.00 1530000.00 1510000.00 1010000.00 1050000.00 963000.00 1010000.00 1520000.00 1520000.00 973000.00 975000.00 Lemobiline 840000.00 868000.00 99700.00 741000.00 744000.00 333000.00 353000.00 223000.00 235000.00 Leukotriene A4_1 21700.00 22900.00 243000.00 200000.00 104000.00 171000.00 177000.00 150000.00 197000.00 171000.00 1570000.00 10400.00 202000.00 223000.00 Leukotriene A4_2 17500.00 13900.00 11400.00 17700.00 19600.00 15500.00 44000.00 115000.00 361000.00 148000.00 160000.00 Levetiracetam 300000.00 330000.00 426000.00 359000.00 294000.00 234000.00 569000.00 546000.00 294000.00 318000.00 21500.00 315000.00 363000.00 226000.00 245000.00 382000.00 443000.00 L-Glutamate_1 106000.00 116000.00 139000.00 125000.00 162000.00 202000.00 110000.00 89000.00 64600.00 73600.00 59200.00 105000.00 145000.00 47300.00 60000.00 124000.00 110000.00 L-Glutamate_2 853000.00 876000.00 1170000.00 1270000.00 1820000.00 1920000.00 815000.00 707000.00 1480000.00 1610000.00 2500000.00 1570000.00 1420000.00 1460000.00 1310000.00 1110000.00 1070000.00 L-Glutamate_3 544000.00 551000.00 508000.00 539000.00 612000.00 614000.00 457000.00 496000.00 462000.00 467000.00 429000.00 471000.00 450000.00 393000.00 408000.00 417000.00 442000.00 L-Histidine 7740000.00 5960000.00 3170000.00 2370000.00 7740000.00 5020000.00 3680000.00 3180000.00 5900000.00 7610000.00 936000.00 7570000.00 11500000.00 4240000.00 3530000.00 7260000.00 6960000.00 L-Homocysteic acid 418000.00 377000.00 300000.00 294000.00 244000.00 233000.00 327000.00 401000.00 614000.00 458000.00 209000.00 320000.00 344000.00 148000.00 574000.00 311000.00 341000.00 Lichenin_1 10900000.00 11800000.00 11600000.00 9340000.00 6600000.00 7700000.00 11200000.00 9930000.00 9500000.00 10200000.00 8500000.00 11600000.00 9590000.00 10600000.00 9980000.00 10400000.00 8780000.00 Lichenin_2 909000.00 808000.00 605000.00 639000.00 712000.00 769000.00 535000.00 515000.00 805000.00 861000.00 517000.00 1310000.00 1210000.00 786000.00 695000.00 966000.00 998000.00 L-Iduronate 2-sulfate_1 780000.00 714000.00 893000.00 832000.00 1700000.00 1320000.00 1290000.00 1350000.00 394000.00 429000.00 224000.00 327000.00 428000.00 498000.00 546000.00 460000.00 589000.00 L-Iduronate 2-sulfate_2 143000.00 78400.00 155000.00 175000.00 116000.00 95400.00 112000.00 126000.00 100000.00 76900.00 117000.00 91400.00 91000.00 116000.00 108000.00 84900.00 73900.00 Linoleate_1 80400.00 1040000.00 714000.00 707000.00 207000.00 53400.00 77900.00 583000.00 7360000.00 2180000.00 4020000.00 452000.00 961000.00 747000.00 4810000.00 58000.00 706000.00 Linoleate_2 982000.00 1040000.00 714000.00 829000.00 207000.00 235000.00 503000.00 559000.00 7360000.00 6390000.00 4690000.00 1000000.00 928000.00 4190000.00 4810000.00 600000.00 706000.00 Linoleate_3 177000.00 191000.00 126000.00 168000.00 65300.00 52300.00 59100.00 42200.00 619000.00 635000.00 356000.00 259000.00 272000.00 262000.00 332000.00 192000.00 178000.00 Linoleate_4 85500.00 107000.00 121000.00 111000.00 79900.00 75600.00 61600.00 71200.00 114000.00 92500.00 105000.00 69000.00 82300.00 68200.00 104000.00 85400.00 76400.00 L-Kynurenine 3950000.00 4110000.00 3860000.00 3870000.00 2710000.00 2810000.00 3230000.00 3080000.00 3420000.00 3820000.00 3410000.00 3110000.00 3230000.00 2050000.00 2160000.00 2880000.00 2540000.00 L-Leucine_1 291000000.00 286000000.00 350000000.00 372000000.00 285000000.00 292000000.00 301000000.00 309000000.00 351000000.00 355000000.00 372000000.00 401000000.00 388000000.00 281000000.00 276000000.00 381000000.00 382000000.00 L-Leucine_2 220000000.00 212000000.00 232000000.00 242000000.00 194000000.00 182000000.00 202000000.00 213000000.00 235000000.00 228000000.00 170000000.00 264000000.00 272000000.00 162000000.00 162000000.00 250000000.00 251000000.00 L-Lysine 1480000.00 1520000.00 1050000.00 1020000.00 805000.00 938000.00 825000.00 842000.00 2170000.00 1900000.00 888000.00 3140000.00 2640000.00 1770000.00 1400000.00 1860000.00 1710000.00 L-Methionine 102000000.00 95600000.00 118000000.00 119000000.00 96000000.00 101000000.00 93100000.00 92300000.00 113000000.00 115000000.00 115000000.00 139000000.00 133000000.00 88800000.00 94800000.00 120000000.00 119000000.00 L-Methionine S-oxide_1 169000.00 179000.00 153000.00 142000.00 156000.00 163000.00 179000.00 134000.00 87800.00 107000.00 66000.00 168000.00 196000.00 135000.00 90200.00 184000.00 173000.00 L-Methionine S-oxide_2 388000.00 456000.00 378000.00 422000.00 319000.00 369000.00 281000.00 248000.00 1800000.00 2090000.00 626000.00 1350000.00 1260000.00 1430000.00 1430000.00 567000.00 620000.00 L-Methionine S-oxide_3 29500.00 50700.00 81100.00 77400.00 49600.00 31000.00 48800.00 26400.00 50500.00 57900.00 48300.00 45600.00 67000.00 28700.00 53000.00 69200.00 35800.00 L-Octanoylcarnitine_1 296000.00 267000.00 191000.00 277000.00 253000.00 276000.00 275000.00 326000.00 667000.00 674000.00 450000.00 259000.00 257000.00 562000.00 602000.00 191000.00 218000.00 L-Octanoylcarnitine_2 52400.00 20600.00 13800.00 20800.00 22700.00 14100.00 L-Olivosyl-oleandolide_1 593000.00 542000.00 92700.00 119000.00 368000.00 472000.00 12900.00 7580000.00 7380000.00 7030000.00 905000.00 861000.00 6810000.00 6160000.00 L-Olivosyl-oleandolide_2 1420000.00 1350000.00 230000.00 261000.00 698000.00 706000.00 14700.00 16800.00 16500000.00 16200000.00 13700000.00 2940000.00 2840000.00 13600000.00 13600000.00 L-Olivosyl-oleandolide_3 357000.00 324000.00 29400.00 74100.00 134000.00 192000.00 4420000.00 5550000.00 4080000.00 1070000.00 716000.00 4670000.00 3510000.00 L-Ornithine 1510000.00 1190000.00 766000.00 767000.00 859000.00 732000.00 690000.00 670000.00 1870000.00 2010000.00 826000.00 2840000.00 3090000.00 1790000.00 1400000.00 1180000.00 973000.00 Lovastatin 1110000.00 1030000.00 673000.00 16200.00 17500.00 457000.00 470000.00 L-Palmitoylcarnitine 1090000.00 1070000.00 479000.00 547000.00 149000.00 202000.00 586000.00 592000.00 4030000.00 3820000.00 2300000.00 1470000.00 1240000.00 2990000.00 3030000.00 563000.00 524000.00 L-Phenylalanine 374000000.00 401000000.00 435000000.00 403000000.00 402000000.00 387000000.00 367000000.00 384000000.00 467000000.00 466000000.00 429000000.00 478000000.00 488000000.00 324000000.00 352000000.00 446000000.00 435000000.00 L-Pipecolate_1 10500000.00 10700000.00 12400000.00 12700000.00 11100000.00 11100000.00 9700000.00 8730000.00 544000.00 584000.00 7640000.00 11800000.00 586000.00 8760000.00 8290000.00 10400000.00 9650000.00 L-Pipecolate_2 301000.00 295000.00 371000.00 394000.00 293000.00 291000.00 481000.00 445000.00 301000.00 321000.00 246000.00 312000.00 327000.00 281000.00 251000.00 353000.00 347000.00 L-Rhamnose 391000.00 396000.00 301000.00 292000.00 256000.00 294000.00 294000.00 317000.00 454000.00 499000.00 344000.00 428000.00 399000.00 403000.00 375000.00 339000.00 306000.00 L-Serine_1 450000.00 450000.00 443000.00 417000.00 431000.00 365000.00 370000.00 290000.00 631000.00 689000.00 771000.00 839000.00 801000.00 1080000.00 674000.00 807000.00 581000.00 L-Serine_2 182000.00 147000.00 185000.00 187000.00 202000.00 201000.00 144000.00 153000.00 269000.00 171000.00 155000.00 185000.00 299000.00 159000.00 133000.00 184000.00 140000.00 L-Threonine_1 341000.00 389000.00 1320000.00 167000.00 1630000.00 142000.00 1470000.00 157000.00 989000.00 1100000.00 1650000.00 757000.00 634000.00 8490000.00 917000.00 399000.00 374000.00 L-Threonine_2 5400000.00 5130000.00 5350000.00 4780000.00 5390000.00 5120000.00 4140000.00 4440000.00 8920000.00 8850000.00 7200000.00 9350000.00 9560000.00 8680000.00 8440000.00 7540000.00 7620000.00 L-Tryptophan 240000000.00 246000000.00 252000000.00 246000000.00 233000000.00 238000000.00 216000000.00 210000000.00 303000000.00 309000000.00 129000000.00 384000000.00 388000000.00 208000000.00 212000000.00 309000000.00 336000000.00 L-Valine_1 238000000.00 235000000.00 291000000.00 287000000.00 233000000.00 236000000.00 272000000.00 254000000.00 301000000.00 312000000.00 270000000.00 337000000.00 337000000.00 233000000.00 219000000.00 325000000.00 312000000.00 L-Valine_2 70900000.00 80800000.00 59800000.00 57900000.00 53500000.00 57700000.00 59900000.00 51600000.00 71400000.00 75000000.00 61000000.00 90700000.00 91500000.00 55000000.00 57200000.00 79500000.00 82400000.00 Lycodine 1730000.00 2110000.00 4450000.00 4440000.00 4510000.00 4800000.00 4130000.00 4340000.00 3880000.00 3740000.00 9780000.00 1200000.00 1400000.00 4510000.00 5430000.00 2650000.00 2960000.00 Lythramine_1 3730000.00 3960000.00 665000.00 787000.00 2730000.00 2970000.00 89200.00 82000.00 46500000.00 49600000.00 44400000.00 6540000.00 6280000.00 43900000.00 42300000.00 64900.00 45600.00 Lythramine_2 2840000.00 2950000.00 501000.00 490000.00 1450000.00 1470000.00 24700.00 21600.00 37800000.00 36000000.00 30600000.00 5930000.00 6220000.00 30200000.00 32100000.00 14900.00 16800.00 Maculosin 488000.00 426000.00 793000.00 802000.00 502000.00 536000.00 440000.00 379000.00 775000.00 721000.00 352000.00 873000.00 997000.00 497000.00 561000.00 733000.00 793000.00 Magnoshinin 779000.00 1160000.00 1130000.00 943000.00 2670000.00 285000.00 342000.00 1550000.00 2050000.00 1000000.00 2060000.00 1130000.00 937000.00 1440000.00 1500000.00 673000.00 199000.00 Mandelonitrile 305000.00 343000.00 498000.00 466000.00 306000.00 291000.00 349000.00 362000.00 196000.00 132000.00 72900.00 152000.00 176000.00 113000.00 116000.00 156000.00 176000.00 Mannitol 7390000.00 7990000.00 8610000.00 8540000.00 7690000.00 7870000.00 6800000.00 7180000.00 10600000.00 10400000.00 7500000.00 11100000.00 10800000.00 8970000.00 9770000.00 10300000.00 10400000.00 Mansonone C 41200.00 81000.00 40200.00 41600.00 45700.00 59100.00 100000.00 117000.00 346000.00 49800.00 220000.00 Mebenil 32900.00 20500.00 902000.00 937000.00 23100.00 19700.00 105000.00 105000.00 26500000.00 13300.00 11500.00 10800.00 Melamine 331000.00 438000.00 453000.00 406000.00 448000.00 469000.00 372000.00 401000.00 91600.00 70800.00 142000.00 166000.00 246000.00 103000.00 123000.00 169000.00 276000.00 Mercury(2+) 1360000.00 791000.00 515000.00 1200000.00 973000.00 734000.00 1210000.00 760000.00 491000.00 1200000.00 640000.00 1370000.00 285000.00 1260000.00 806000.00 969000.00 1200000.00 Metalaxyl 223000.00 201000.00 822000.00 990000.00 179000.00 165000.00 149000.00 131000.00 202000.00 207000.00 90400.00 102000.00 113000.00 104000.00 121000.00 131000.00 120000.00 Methohexital 77200.00 70800.00 200000.00 209000.00 89000.00 68100.00 252000.00 239000.00 1660000.00 1720000.00 320000.00 1570000.00 1410000.00 592000.00 526000.00 445000.00 476000.00 Methomyl 592000.00 605000.00 583000.00 606000.00 619000.00 636000.00 593000.00 609000.00 805000.00 747000.00 377000.00 913000.00 792000.00 562000.00 477000.00 848000.00 607000.00 Methyl 2-diazoacetamidohexonate 323000.00 351000.00 269000.00 323000.00 303000.00 300000.00 234000.00 236000.00 551000.00 547000.00 206000.00 241000.00 240000.00 373000.00 313000.00 337000.00 329000.00 Methyl acetyl ricinoleate 342000.00 311000.00 295000.00 318000.00 84900.00 111000.00 105000.00 124000.00 681000.00 523000.00 125000.00 835000.00 742000.00 323000.00 351000.00 168000.00 141000.00 Methyl methanesulfonate 462000.00 309000.00 349000.00 347000.00 324000.00 329000.00 766000.00 1200000.00 3340000.00 2030000.00 260000.00 751000.00 1010000.00 436000.00 409000.00 199000.00 163000.00 Methyleugenol_1 271000.00 289000.00 315000.00 303000.00 348000.00 348000.00 355000.00 375000.00 469000.00 457000.00 472000.00 284000.00 265000.00 393000.00 461000.00 267000.00 311000.00 Methyleugenol_2 18700.00 42400.00 41500.00 19400.00 20000.00 28000.00 20700.00 31200.00 67200.00 74800.00 212000.00 14300.00 15500.00 80200.00 87200.00 20000.00 22300.00 Methylimidazoleacetic acid_1 1630000.00 1680000.00 1210000.00 1130000.00 698000.00 685000.00 868000.00 945000.00 753000.00 763000.00 358000.00 563000.00 530000.00 474000.00 254000.00 435000.00 471000.00 Methylimidazoleacetic acid_2 649000.00 690000.00 1030000.00 1090000.00 668000.00 641000.00 1710000.00 1780000.00 548000.00 776000.00 358000.00 526000.00 534000.00 474000.00 439000.00 435000.00 471000.00 Metipranolol_1 149000.00 131000.00 92500.00 98200.00 49000.00 118000.00 159000.00 201000.00 580000.00 628000.00 455000.00 238000.00 208000.00 536000.00 586000.00 113000.00 109000.00 Metipranolol_2 102000.00 102000.00 71800.00 90400.00 48800.00 50400.00 160000.00 147000.00 280000.00 301000.00 237000.00 126000.00 124000.00 237000.00 222000.00 91200.00 111000.00 Myriocin 22900.00 38600.00 20900.00 54500.00 21800.00 43100.00 19600.00 51600.00 634000.00 633000.00 357000.00 74600.00 83000.00 443000.00 528000.00 30400.00 21300.00 N-(3,4-Dichlorophenyl)-malonamate 240000.00 377000.00 235000.00 212000.00 217000.00 272000.00 237000.00 164000.00 365000.00 498000.00 549000.00 445000.00 418000.00 390000.00 365000.00 380000.00 385000.00 N(6)-[(Indol-3-yl)acetyl]-L-lysine 29000.00 218000.00 69800.00 61100.00 45900.00 110000.00 137000.00 646000.00 156000.00 25900.00 543000.00 454000.00 192000.00 131000.00 130000.00 N(pi)-Methyl-L-histidine 7650000.00 6290000.00 4260000.00 3270000.00 4680000.00 4310000.00 4270000.00 4620000.00 9380000.00 7790000.00 4240000.00 3790000.00 6790000.00 7780000.00 7130000.00 5580000.00 5550000.00 N,N'-Diethylthiourea 2660000.00 2680000.00 3120000.00 3070000.00 5960000.00 6490000.00 3690000.00 3440000.00 4010000.00 4170000.00 8560000.00 3630000.00 3420000.00 3220000.00 2910000.00 2980000.00 2640000.00 N,N'-Diphenyl-p-phenylenediamine 87200.00 89300.00 104000.00 95900.00 98200.00 107000.00 94500.00 95500.00 89900.00 71400.00 83600.00 76400.00 90500.00 64500.00 70600.00 72000.00 117000.00 N1-Methyl-2-pyridone-5-carboxamide_1 3260000.00 5430000.00 1800000.00 1890000.00 2760000.00 2780000.00 4730000.00 3000000.00 1430000.00 2150000.00 1990000.00 2110000.00 2070000.00 1030000.00 1090000.00 3200000.00 3430000.00 N1-Methyl-2-pyridone-5-carboxamide_2 100000.00 100000.00 74500.00 90700.00 48400.00 41600.00 38900.00 47800.00 204000.00 219000.00 75800.00 167000.00 184000.00 154000.00 126000.00 103000.00 132000.00 N5-Phenyl-L-glutamine_1 299000.00 299000.00 191000.00 207000.00 207000.00 183000.00 288000.00 255000.00 309000.00 270000.00 178000.00 187000.00 229000.00 202000.00 162000.00 141000.00 194000.00 N5-Phenyl-L-glutamine_2 875000.00 960000.00 387000.00 491000.00 580000.00 575000.00 911000.00 839000.00 2070000.00 2080000.00 615000.00 2910000.00 2690000.00 2410000.00 2310000.00 2060000.00 2050000.00 N6-(delta2-Isopentenyl)-adenine_1 3710000.00 65000000.00 1550000.00 1560000.00 53800000.00 56000000.00 58400000.00 14600000.00 26700000.00 85100000.00 58100000.00 61800000.00 64800000.00 5940000.00 2310000.00 57500000.00 89100000.00 N6-(delta2-Isopentenyl)-adenine_2 60700000.00 26900.00 73200000.00 77400000.00 13700.00 10100.00 37300.00 69100000.00 95400000.00 14800.00 29200.00 27000.00 84800000.00 77200000.00 18000.00 13600.00 N6-Acetyl-N6-hydroxy-L-lysine 2070000.00 1560000.00 1700000.00 1940000.00 1640000.00 1470000.00 1720000.00 1260000.00 2220000.00 2540000.00 1120000.00 2990000.00 3570000.00 1620000.00 1110000.00 2260000.00 2100000.00 N6-Hydroxy-L-lysine 99500.00 120000.00 138000.00 173000.00 168000.00 222000.00 159000.00 117000.00 170000.00 190000.00 234000.00 205000.00 197000.00 141000.00 146000.00 226000.00 198000.00 N6-Methyl-L-lysine 1260000.00 1640000.00 1300000.00 800000.00 1390000.00 1550000.00 481000.00 507000.00 1830000.00 1930000.00 775000.00 1460000.00 2180000.00 1540000.00 836000.00 1260000.00 2100000.00 N-Acetyl-D-fucosamine 29900000.00 28700000.00 29800000.00 29900000.00 27700000.00 29400000.00 26700000.00 24400000.00 34700000.00 38200000.00 15800000.00 47500000.00 46200000.00 25200000.00 23900000.00 37300000.00 39100000.00 N-Acetyl-D-tryptophan 959000.00 1080000.00 317000.00 420000.00 614000.00 587000.00 721000.00 762000.00 990000.00 1050000.00 154000.00 1010000.00 1140000.00 450000.00 539000.00 842000.00 840000.00 N-Acetyl-L-glutamate 5-semialdehyde 176000.00 207000.00 1840000.00 2100000.00 498000.00 409000.00 1170000.00 1040000.00 583000.00 623000.00 697000.00 275000.00 237000.00 861000.00 823000.00 131000.00 151000.00 N-Acetyl-L-histidine 1090000.00 1210000.00 1080000.00 1170000.00 1910000.00 2020000.00 1060000.00 884000.00 503000.00 591000.00 420000.00 511000.00 590000.00 525000.00 444000.00 802000.00 763000.00 N-Acetyl-L-leucine_1 1290000.00 1410000.00 2190000.00 2070000.00 2540000.00 2410000.00 276000.00 1440000.00 978000.00 861000.00 589000.00 1490000.00 1490000.00 158000.00 153000.00 1450000.00 256000.00 N-Acetyl-L-leucine_2 560000.00 675000.00 2190000.00 2070000.00 417000.00 355000.00 660000.00 1440000.00 978000.00 715000.00 229000.00 1490000.00 261000.00 722000.00 516000.00 339000.00 317000.00 N-Acetyl-L-leucine_3 61800.00 83100.00 133000.00 167000.00 86800.00 79800.00 62500.00 73900.00 65800.00 91800.00 57200.00 75100.00 79200.00 71200.00 58500.00 83600.00 88400.00 N-Acetyl-L-leucine_4 44200.00 54900.00 66200.00 47300.00 50800.00 29800.00 44100.00 26700.00 38300.00 44400.00 28100.00 46800.00 33300.00 22200.00 39600.00 31200.00 30000.00 N-Acetyl-L-leucine_5 45400.00 42100.00 43300.00 41600.00 39800.00 43700.00 39600.00 35700.00 34500.00 41600.00 31800.00 36200.00 43300.00 38900.00 36300.00 33600.00 38800.00 N-Acetyl-L-leucine_6 21100.00 28300.00 24800.00 38500.00 21200.00 15800.00 22800.00 32400.00 48900.00 41900.00 71600.00 31300.00 18600.00 33300.00 38200.00 19600.00 27000.00 N-Acetyl-L-phenylalanine_1 1150000.00 650000.00 913000.00 493000.00 484000.00 464000.00 1010000.00 1160000.00 828000.00 233000.00 274000.00 1120000.00 359000.00 548000.00 185000.00 368000.00 1170000.00 N-Acetyl-L-phenylalanine_2 1240000.00 1420000.00 938000.00 1000000.00 1700000.00 1620000.00 1030000.00 1150000.00 788000.00 746000.00 273000.00 1120000.00 1100000.00 494000.00 437000.00 1070000.00 1150000.00 N-Acetylmethionine 260000.00 284000.00 131000.00 118000.00 306000.00 394000.00 173000.00 207000.00 246000.00 223000.00 160000.00 229000.00 302000.00 170000.00 173000.00 289000.00 280000.00 N-Acetylornithine_1 3020000.00 3000000.00 5210000.00 5080000.00 3430000.00 3590000.00 2620000.00 2130000.00 4100000.00 5050000.00 2870000.00 4760000.00 4420000.00 3340000.00 2750000.00 4070000.00 3530000.00 N-Acetylornithine_2 14300.00 18400.00 87000.00 85200.00 91400.00 106000.00 58700.00 49700.00 353000.00 327000.00 901000.00 85700.00 60800.00 126000.00 137000.00 83100.00 80600.00 N-Amidino-L-glutamate_1 75900.00 95000.00 83000.00 82100.00 61400.00 78400.00 72800.00 79500.00 156000.00 123000.00 130000.00 116000.00 119000.00 108000.00 101000.00 112000.00 110000.00 N-Amidino-L-glutamate_2 777000.00 747000.00 831000.00 786000.00 782000.00 830000.00 877000.00 751000.00 684000.00 778000.00 958000.00 861000.00 974000.00 926000.00 868000.00 865000.00 845000.00 N-Carbamoylputrescine 2350000.00 2470000.00 2930000.00 3150000.00 2140000.00 2520000.00 2210000.00 1650000.00 3060000.00 2920000.00 2990000.00 2990000.00 3750000.00 2290000.00 2060000.00 3420000.00 2730000.00 N-Cyclohexylformamide 1060000.00 1100000.00 164000.00 183000.00 118000.00 128000.00 323000.00 274000.00 24500.00 27600.00 25500.00 32400.00 42800.00 21100.00 42800.00 23800.00 38000.00 N-Cyclopropylammeline 368000.00 419000.00 233000.00 178000.00 453000.00 430000.00 356000.00 341000.00 368000.00 360000.00 491000.00 488000.00 443000.00 485000.00 474000.00 479000.00 476000.00 N-Dimethyl-2-aminoethylphosphonate_1 78700.00 94300.00 103000.00 117000.00 102000.00 94700.00 74400.00 83200.00 77600.00 93900.00 79300.00 128000.00 117000.00 71200.00 67200.00 93000.00 108000.00 N-Dimethyl-2-aminoethylphosphonate_2 432000.00 439000.00 345000.00 320000.00 293000.00 249000.00 330000.00 312000.00 59700.00 56300.00 57600.00 70700.00 50200.00 32100.00 46800.00 34500.00 60000.00 N-Ethylglycocyamine 91000000.00 87900000.00 90300000.00 90100000.00 91900000.00 94700000.00 90500000.00 85700000.00 104000000.00 108000000.00 94300000.00 110000000.00 110000000.00 105000000.00 101000000.00 95900000.00 105000000.00 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 599000.00 599000.00 392000.00 342000.00 191000.00 154000.00 221000.00 247000.00 937000.00 806000.00 190000.00 1150000.00 1110000.00 564000.00 596000.00 722000.00 826000.00 N-Hydroxy-L-valine 260000.00 256000.00 309000.00 341000.00 591000.00 589000.00 342000.00 317000.00 366000.00 421000.00 840000.00 390000.00 351000.00 308000.00 295000.00 303000.00 302000.00 Nicotianamine 4110000.00 4890000.00 3110000.00 3160000.00 936000.00 1030000.00 3260000.00 2740000.00 5420000.00 5530000.00 5970000.00 7160000.00 7340000.00 4280000.00 4670000.00 4530000.00 5410000.00 Nicotinamide 23000000.00 21800000.00 38000000.00 38700000.00 39100000.00 39700000.00 31400000.00 35000000.00 18000000.00 17600000.00 53100000.00 15400000.00 15400000.00 16200000.00 16300000.00 21600000.00 21900000.00 Nicotinate 321000.00 312000.00 1230000.00 1130000.00 1230000.00 1220000.00 914000.00 996000.00 547000.00 494000.00 1210000.00 734000.00 700000.00 356000.00 357000.00 988000.00 1040000.00 Nitrilacarb 4650000.00 4720000.00 1240000.00 1590000.00 2550000.00 2880000.00 1890000.00 2460000.00 21300000.00 19500000.00 9910000.00 18300000.00 19000000.00 13900000.00 20100000.00 9750000.00 12500000.00 N-Methylhistamine 1410000.00 511000.00 1100000.00 1240000.00 3680000.00 2480000.00 1360000.00 1090000.00 692000.00 776000.00 613000.00 233000.00 311000.00 151000.00 40400.00 989000.00 837000.00 N-Methylpelletierine 379000.00 482000.00 600000.00 566000.00 498000.00 511000.00 380000.00 382000.00 1080000.00 1040000.00 2080000.00 462000.00 501000.00 707000.00 731000.00 588000.00 644000.00 N-Monomethyl-2-aminoethylphosphonate 31700.00 166000.00 154000.00 12500.00 108000.00 109000.00 303000.00 355000.00 944000.00 139000.00 159000.00 247000.00 262000.00 16800.00 18800.00 Nona-2,6-dienal_1 65400.00 70700.00 62200.00 70000.00 78400.00 67200.00 61000.00 59800.00 220000.00 251000.00 743000.00 68000.00 61700.00 206000.00 203000.00 53900.00 62900.00 Nona-2,6-dienal_2 45700.00 25700.00 27000.00 27200.00 47500.00 27700.00 24900.00 25800.00 172000.00 158000.00 260000.00 20600.00 22800.00 168000.00 184000.00 32400.00 24100.00 Nona-2,6-dienal_3 14700.00 15000.00 16100.00 11300.00 10400.00 9430.00 13900.00 17500.00 67200.00 71100.00 52500.00 15400.00 18100.00 48100.00 46300.00 12700.00 10800.00 Nordazepam 8170.00 27500.00 26900.00 32000.00 29600.00 94400.00 21600.00 12200.00 7660.00 Oblongolide_1 54100.00 45200.00 61000.00 50700.00 9940.00 8900.00 45700.00 59700.00 957000.00 1030000.00 86000.00 86800.00 72500.00 864000.00 905000.00 60900.00 106000.00 Oblongolide_2 54700.00 56600.00 42600.00 50300.00 41600.00 44400.00 61200.00 51100.00 124000.00 112000.00 96700.00 67000.00 63100.00 75500.00 98000.00 55300.00 56400.00 Oblongolide_3 112000.00 104000.00 51400.00 29300.00 43000.00 60600.00 87200.00 51900.00 77800.00 77900.00 59000.00 80800.00 89000.00 85400.00 83200.00 31700.00 55200.00 O-Butanoylcarnitine 17100000.00 18200000.00 34800000.00 37200000.00 23600000.00 23200000.00 26200000.00 25700000.00 16100000.00 18000000.00 15300000.00 10400000.00 10100000.00 20300000.00 19200000.00 13900000.00 13800000.00 Octanoic acid 536000.00 1210000.00 722000.00 414000.00 775000.00 475000.00 658000.00 1500000.00 231000.00 96600.00 575000.00 825000.00 1260000.00 118000.00 438000.00 753000.00 1360000.00 Octylamine 4760000.00 4610000.00 4540000.00 4600000.00 4750000.00 5040000.00 4520000.00 5260000.00 5230000.00 5110000.00 8770000.00 4620000.00 4790000.00 5160000.00 4890000.00 4620000.00 4950000.00 O-Decanoyl-L-carnitine 143000.00 191000.00 90200.00 100000.00 103000.00 115000.00 176000.00 144000.00 812000.00 743000.00 337000.00 167000.00 173000.00 486000.00 598000.00 114000.00 83100.00 O-Methylptelefolonium 305000.00 355000.00 210000.00 295000.00 106000.00 120000.00 339000.00 311000.00 308000.00 363000.00 353000.00 293000.00 308000.00 357000.00 331000.00 342000.00 320000.00 O-Propanoylcarnitine 24800000.00 26300000.00 29100000.00 32100000.00 22800000.00 20700000.00 34900000.00 32600000.00 18800000.00 19900000.00 19500000.00 21100000.00 23800000.00 15000000.00 16600000.00 19400000.00 19600000.00 Otonecine_1 522000.00 548000.00 568000.00 48200.00 493000.00 469000.00 437000.00 508000.00 687000.00 694000.00 411000.00 647000.00 669000.00 593000.00 530000.00 598000.00 515000.00 Otonecine_2 66500.00 80500.00 95600.00 87100.00 61800.00 57200.00 58000.00 55000.00 164000.00 149000.00 83600.00 68300.00 75900.00 107000.00 114000.00 87900.00 96400.00 Otonecine_3 200000.00 204000.00 161000.00 161000.00 164000.00 140000.00 81700.00 90400.00 240000.00 236000.00 170000.00 336000.00 367000.00 176000.00 156000.00 377000.00 427000.00 Paederoside 77700.00 114000.00 196000.00 168000.00 169000.00 212000.00 23900.00 56900.00 137000.00 1090000.00 691000.00 340000.00 356000.00 598000.00 748000.00 152000.00 145000.00 Pantetheine 1320000.00 1360000.00 939000.00 1150000.00 265000.00 314000.00 570000.00 470000.00 1110000.00 764000.00 511000.00 1480000.00 1340000.00 402000.00 464000.00 674000.00 1090000.00 Pantothenate 2970000.00 3030000.00 2570000.00 2450000.00 2810000.00 2820000.00 4600000.00 4940000.00 1630000.00 1520000.00 784000.00 2030000.00 2290000.00 2300000.00 2540000.00 3130000.00 3310000.00 p-Benzoquinone_1 174000.00 156000.00 163000.00 161000.00 148000.00 35200.00 139000.00 134000.00 210000.00 234000.00 147000.00 307000.00 261000.00 195000.00 50200.00 43800.00 241000.00 p-Benzoquinone_2 446000.00 273000.00 550000.00 430000.00 245000.00 272000.00 239000.00 465000.00 667000.00 455000.00 473000.00 377000.00 475000.00 678000.00 645000.00 404000.00 386000.00 Peganine_1 264000.00 232000.00 307000.00 252000.00 243000.00 321000.00 314000.00 279000.00 151000.00 193000.00 150000.00 235000.00 268000.00 186000.00 160000.00 261000.00 300000.00 Peganine_2 129000.00 123000.00 103000.00 96900.00 181000.00 155000.00 151000.00 170000.00 525000.00 481000.00 624000.00 16600.00 17400.00 68300.00 63000.00 187000.00 145000.00 Pentachloroethane 817000.00 743000.00 755000.00 694000.00 704000.00 565000.00 834000.00 676000.00 852000.00 886000.00 584000.00 786000.00 896000.00 694000.00 657000.00 725000.00 785000.00 Phenacetin 421000.00 616000.00 425000.00 425000.00 505000.00 491000.00 816000.00 628000.00 119000.00 155000.00 107000.00 96300.00 117000.00 139000.00 95500.00 155000.00 226000.00 Phendimetrazine_1 655000.00 642000.00 462000.00 410000.00 562000.00 558000.00 467000.00 525000.00 612000.00 519000.00 542000.00 784000.00 750000.00 764000.00 705000.00 666000.00 606000.00 Phendimetrazine_2 576000.00 599000.00 576000.00 616000.00 575000.00 593000.00 677000.00 575000.00 626000.00 668000.00 575000.00 581000.00 577000.00 608000.00 639000.00 616000.00 699000.00 Phenmetrazine 498000.00 443000.00 439000.00 456000.00 461000.00 390000.00 420000.00 473000.00 472000.00 481000.00 484000.00 467000.00 405000.00 440000.00 445000.00 434000.00 502000.00 Phensuximide_1 6250000.00 6260000.00 8210000.00 7960000.00 4430000.00 4560000.00 7720000.00 8030000.00 2360000.00 2080000.00 1620000.00 6830000.00 6650000.00 1260000.00 1340000.00 4580000.00 4460000.00 Phensuximide_2 45100.00 63000.00 27400.00 49300.00 17000.00 14000.00 24500.00 54400.00 20100.00 18000.00 16500.00 56200.00 50700.00 15000.00 58700.00 58100.00 Phensuximide_3 551000.00 590000.00 664000.00 572000.00 583000.00 563000.00 494000.00 569000.00 704000.00 639000.00 641000.00 727000.00 794000.00 411000.00 574000.00 613000.00 618000.00 Phenylethyl alcohol_1 197000.00 180000.00 200000.00 209000.00 244000.00 212000.00 166000.00 163000.00 84200.00 84500.00 70400.00 56800.00 71900.00 205000.00 231000.00 143000.00 173000.00 Phenylethyl alcohol_2 509000.00 604000.00 610000.00 528000.00 606000.00 614000.00 533000.00 572000.00 554000.00 558000.00 564000.00 552000.00 613000.00 538000.00 627000.00 657000.00 564000.00 Phosphodimethylethanolamine 58400.00 63200.00 63800.00 125000.00 92700.00 65000.00 102000.00 57200.00 78200.00 55200.00 65900.00 81900.00 63200.00 65200.00 121000.00 48000.00 109000.00 Phthalate 73400.00 102000.00 78000.00 81300.00 62800.00 61900.00 64000.00 54100.00 198000.00 222000.00 235000.00 135000.00 133000.00 165000.00 185000.00 114000.00 147000.00 Phytuberin_1 1240000.00 1310000.00 1310000.00 1290000.00 1330000.00 1150000.00 1200000.00 1260000.00 1020000.00 1070000.00 1010000.00 1230000.00 1360000.00 1120000.00 1190000.00 1300000.00 1420000.00 Phytuberin_2 24300.00 22400.00 21200.00 16300.00 19700.00 18000.00 22400.00 25800.00 26600.00 40500.00 25700.00 22600.00 19000.00 21500.00 26400.00 22900.00 21800.00 Pimelate 118000.00 90900.00 103000.00 88100.00 155000.00 194000.00 104000.00 123000.00 692000.00 640000.00 2770000.00 12800.00 59500.00 58500.00 141000.00 115000.00 Pirbuterol 556000.00 699000.00 699000.00 751000.00 1010000.00 1050000.00 952000.00 968000.00 760000.00 807000.00 1180000.00 577000.00 612000.00 553000.00 546000.00 742000.00 822000.00 Portulacaxanthin III 1640000.00 1440000.00 1030000.00 418000.00 525000.00 1170000.00 927000.00 1410000.00 371000.00 38500.00 79700.00 31400.00 164000.00 297000.00 478000.00 72500.00 79700.00 Precocene II 600000.00 517000.00 581000.00 543000.00 551000.00 549000.00 518000.00 614000.00 426000.00 451000.00 420000.00 416000.00 444000.00 457000.00 511000.00 506000.00 567000.00 Pregnenolone acetate_1 43800.00 58900.00 136000.00 117000.00 78100.00 55800.00 55900.00 50300.00 149000.00 154000.00 123000.00 22200.00 41700.00 103000.00 109000.00 58200.00 89800.00 Pregnenolone acetate_2 20800.00 25600.00 16600.00 28500.00 16500.00 48800.00 1360000.00 1110000.00 1730000.00 43300.00 50900.00 954000.00 1060000.00 15800.00 17900.00 Prinomide 369000.00 280000.00 307000.00 406000.00 952000.00 953000.00 497000.00 449000.00 96900.00 124000.00 137000.00 242000.00 285000.00 137000.00 95800.00 183000.00 239000.00 Proclavaminic acid 63500.00 62800.00 97100.00 91700.00 14400.00 14200.00 96200.00 110000.00 1620000.00 1820000.00 700000.00 479000.00 466000.00 492000.00 487000.00 440000.00 383000.00 Proline 48400000.00 49500000.00 68000000.00 66700000.00 52900000.00 56200000.00 46400000.00 47200000.00 68300000.00 68000000.00 83900000.00 83600000.00 82300000.00 60400000.00 57300000.00 61800000.00 58400000.00 Promegestone_1 134000.00 154000.00 594000.00 629000.00 169000.00 208000.00 486000.00 427000.00 422000.00 496000.00 1080000.00 74600.00 94400.00 463000.00 490000.00 113000.00 125000.00 Promegestone_2 25300.00 35800.00 15000.00 28500.00 26900.00 26300.00 212000.00 158000.00 182000.00 46400.00 40200.00 190000.00 204000.00 14000.00 25500.00 Propofol 107000.00 93100.00 153000.00 140000.00 36800.00 45400.00 59900.00 48200.00 18400.00 12200.00 12200.00 136000.00 138000.00 18600.00 14600.00 115000.00 102000.00 Prostaglandin B1 98800.00 101000.00 97500.00 111000.00 79700.00 102000.00 67000.00 77200.00 384000.00 379000.00 401000.00 153000.00 144000.00 225000.00 238000.00 64500.00 70500.00 Prostaglandin H2_1 45000.00 45500.00 73700.00 69500.00 104000.00 86100.00 23300.00 22200.00 76100.00 54100.00 585000.00 81600.00 73600.00 55700.00 67900.00 20900.00 49900.00 Prostaglandin H2_2 11400.00 18400.00 24500.00 71200.00 62000.00 13000.00 20600.00 47000.00 41200.00 1560000.00 37000.00 20500.00 Pseudopelletierine 356000.00 363000.00 623000.00 571000.00 557000.00 538000.00 497000.00 592000.00 452000.00 416000.00 2180000.00 477000.00 585000.00 414000.00 410000.00 873000.00 988000.00 Pulcherriminic acid 4230000.00 8680000.00 5460000.00 1990000.00 3470000.00 1930000.00 2490000.00 4440000.00 5860000.00 8170000.00 3770000.00 7870000.00 7380000.00 5300000.00 6240000.00 8470000.00 13100000.00 Pyrene-4,5-dione 115000.00 105000.00 41600.00 33300.00 30700.00 39600.00 93200.00 105000.00 240000.00 216000.00 16400.00 84600.00 102000.00 93700.00 219000.00 60900.00 81100.00 Pyridoxal_1 163000.00 122000.00 145000.00 135000.00 130000.00 142000.00 160000.00 122000.00 155000.00 150000.00 164000.00 142000.00 129000.00 128000.00 132000.00 168000.00 135000.00 Pyridoxal_2 127000.00 77900.00 89700.00 96600.00 56500.00 70300.00 97200.00 128000.00 114000.00 112000.00 65800.00 74000.00 97300.00 131000.00 124000.00 81100.00 88900.00 Pyridoxal_3 58900.00 63000.00 54100.00 60600.00 38400.00 54800.00 45900.00 50000.00 50000.00 57800.00 41500.00 53700.00 51800.00 38400.00 44200.00 41800.00 33800.00 Pyridoxal_4 1180000.00 955000.00 1350000.00 1320000.00 1410000.00 1420000.00 1030000.00 1050000.00 739000.00 714000.00 741000.00 1070000.00 981000.00 573000.00 555000.00 984000.00 993000.00 Pyridoxamine_1 278000.00 175000.00 227000.00 244000.00 156000.00 151000.00 216000.00 204000.00 271000.00 197000.00 208000.00 213000.00 229000.00 122000.00 176000.00 192000.00 215000.00 Pyridoxamine_2 66100.00 13400.00 49900.00 13000.00 21000.00 14300.00 77300.00 41900.00 51200.00 15700.00 10400.00 42400.00 22400.00 47300.00 49400.00 15000.00 17500.00 Pyrimethanil 124000.00 114000.00 252000.00 317000.00 153000.00 125000.00 218000.00 143000.00 250000.00 228000.00 365000.00 139000.00 109000.00 180000.00 191000.00 127000.00 151000.00 Quinoxaline-2-carboxylic acid 7000000.00 7590000.00 4510000.00 322000.00 5250000.00 5040000.00 7450000.00 6930000.00 3780000.00 4210000.00 4140000.00 4520000.00 4440000.00 2930000.00 161000.00 5760000.00 6540000.00 Rehmaionoside C 14000.00 17400.00 15000.00 15400.00 510000.00 493000.00 244000.00 83900.00 92100.00 321000.00 276000.00 26600.00 31700.00 Retinal 8160.00 11200.00 14300.00 17800.00 118000.00 8480.00 15800.00 17400.00 Retinoate_1 64700.00 60600.00 272000.00 274000.00 103000.00 88600.00 247000.00 234000.00 493000.00 421000.00 1280000.00 18100.00 18000.00 403000.00 467000.00 26800.00 43200.00 Retinoate_2 16000.00 54900.00 74000.00 50100.00 52300.00 52300.00 62000.00 109000.00 24300.00 572000.00 115000.00 162000.00 Retinoate_3 16000.00 13200.00 54900.00 74000.00 50100.00 52300.00 52300.00 62000.00 46900.00 39000.00 291000.00 38700.00 46000.00 Retinoate_4 15000.00 18600.00 14900.00 23900.00 13200.00 61200.00 47400.00 143000.00 40500.00 80200.00 Retinoate_5 10500.00 12500.00 14300.00 77600.00 61700.00 134000.00 22200.00 122000.00 Rhodanine 88900.00 62200.00 68200.00 83800.00 73100.00 92600.00 69600.00 68700.00 67500.00 72500.00 75000.00 73100.00 80500.00 90700.00 61900.00 88400.00 69900.00 Riboflavin 140000.00 141000.00 266000.00 271000.00 185000.00 179000.00 170000.00 166000.00 494000.00 521000.00 725000.00 107000.00 120000.00 450000.00 515000.00 58800.00 68800.00 Saccharin sodium anhydrous 302000.00 356000.00 360000.00 398000.00 356000.00 382000.00 409000.00 313000.00 267000.00 330000.00 376000.00 316000.00 339000.00 273000.00 250000.00 340000.00 314000.00 S-Allyl-L-cysteine 13500000.00 12100000.00 7900000.00 8530000.00 10900000.00 11700000.00 7080000.00 6790000.00 12200000.00 12500000.00 6710000.00 19500000.00 18200000.00 11400000.00 9840000.00 15000000.00 14800000.00 Sannamycin A_1 101000.00 152000.00 39900.00 53400.00 1050000.00 1030000.00 486000.00 20400.00 15500.00 237000.00 239000.00 Sannamycin A_2 13100.00 151000.00 68900.00 25200.00 13200.00 17400.00 126000.00 135000.00 53000.00 68000.00 Schizandrin C 91300.00 91500.00 73800.00 96200.00 12400.00 12700.00 89900.00 92400.00 472000.00 454000.00 428000.00 131000.00 129000.00 472000.00 485000.00 98300.00 118000.00 Sebacic acid 378000.00 1150000.00 1190000.00 1110000.00 987000.00 804000.00 68800.00 1080000.00 1020000.00 202000.00 982000.00 295000.00 1400000.00 1030000.00 536000.00 55000.00 256000.00 Serotonin 655000.00 704000.00 698000.00 705000.00 991000.00 1130000.00 716000.00 760000.00 4140000.00 3940000.00 18400000.00 144000.00 174000.00 324000.00 347000.00 638000.00 664000.00 S-Methyl-L-methionine 15200.00 11600.00 57300.00 75200.00 18300.00 16300.00 47400.00 53200.00 52600.00 59300.00 113000.00 47700.00 63400.00 55600.00 61900.00 21100.00 19800.00 Sodium chlorate 2250000.00 2060000.00 2810000.00 2830000.00 3300000.00 3470000.00 3200000.00 2950000.00 1970000.00 2360000.00 3540000.00 2490000.00 2360000.00 3140000.00 2690000.00 2570000.00 2340000.00 Spermidine 4180000.00 4950000.00 17200000.00 17700000.00 11900000.00 12000000.00 9080000.00 9390000.00 1530000.00 1660000.00 4770000.00 3640000.00 3620000.00 3220000.00 2760000.00 8650000.00 9380000.00 Spermine 56100.00 63300.00 824000.00 948000.00 307000.00 257000.00 482000.00 487000.00 36500.00 19500.00 117000.00 39700.00 13600.00 102000.00 50600.00 359000.00 338000.00 Sphinganine 360000.00 361000.00 339000.00 678000.00 223000.00 256000.00 550000.00 220000.00 1330000.00 129000.00 371000.00 325000.00 255000.00 770000.00 1090000.00 241000.00 215000.00 Sphingosine_1 637000.00 746000.00 1240000.00 1350000.00 485000.00 496000.00 871000.00 844000.00 7120000.00 6950000.00 24600000.00 583000.00 639000.00 4190000.00 4540000.00 448000.00 452000.00 Sphingosine_2 94500.00 80700.00 57500.00 46500.00 31100.00 33000.00 48800.00 55400.00 179000.00 158000.00 231000.00 67300.00 73400.00 107000.00 119000.00 56200.00 49100.00 Sphingosine 1-phosphate 379000.00 403000.00 125000.00 144000.00 48900.00 45700.00 68900.00 85200.00 146000.00 185000.00 471000.00 407000.00 84300.00 94700.00 317000.00 268000.00 SR95531 2160000.00 2220000.00 2260000.00 2300000.00 1060000.00 1230000.00 2050000.00 2010000.00 2320000.00 2340000.00 2070000.00 1990000.00 1950000.00 2060000.00 2190000.00 2300000.00 2430000.00 Streptobiosamine 249000.00 290000.00 167000.00 216000.00 189000.00 256000.00 312000.00 240000.00 556000.00 471000.00 69500.00 548000.00 634000.00 439000.00 424000.00 318000.00 278000.00 Succinate_1 220000.00 221000.00 185000.00 179000.00 194000.00 189000.00 258000.00 204000.00 250000.00 257000.00 218000.00 339000.00 321000.00 217000.00 250000.00 264000.00 311000.00 Succinate_2 497000.00 516000.00 528000.00 480000.00 705000.00 678000.00 619000.00 633000.00 306000.00 340000.00 264000.00 315000.00 348000.00 365000.00 356000.00 342000.00 340000.00 Succinic anhydride_1 153000.00 148000.00 158000.00 159000.00 127000.00 147000.00 183000.00 159000.00 152000.00 166000.00 172000.00 158000.00 151000.00 160000.00 153000.00 147000.00 144000.00 Succinic anhydride_2 6730000.00 6790000.00 6840000.00 7240000.00 9980000.00 9790000.00 9480000.00 8950000.00 3670000.00 4200000.00 3380000.00 4490000.00 4280000.00 5090000.00 4730000.00 4910000.00 4640000.00 Sulcatone 2240000.00 4390000.00 3010000.00 1610000.00 3080000.00 1760000.00 2500000.00 5570000.00 980000.00 402000.00 2280000.00 3340000.00 5120000.00 455000.00 1620000.00 3060000.00 5380000.00 Taurine_1 3020000.00 3080000.00 3900000.00 3690000.00 7220000.00 6860000.00 3820000.00 4030000.00 4370000.00 4470000.00 8350000.00 2950000.00 2620000.00 4710000.00 4660000.00 3470000.00 3630000.00 Taurine_2 64700.00 87500.00 40100.00 19000.00 83700.00 73400.00 764000.00 842000.00 784000.00 126000.00 109000.00 796000.00 760000.00 Taurocholate_1 1980000.00 1890000.00 357000.00 457000.00 1440000.00 1660000.00 57000.00 65000.00 25600000.00 24900000.00 23600000.00 3230000.00 2960000.00 23300000.00 21100000.00 30700.00 54400.00 Taurocholate_2 4570000.00 4700000.00 759000.00 882000.00 2320000.00 2420000.00 28800.00 27400.00 54200000.00 53900000.00 45600000.00 9900000.00 10200000.00 45200000.00 46000000.00 17900.00 Taurodeoxycholate_1 243000.00 241000.00 52100.00 47500.00 68300.00 95300.00 13100000.00 13100000.00 9110000.00 607000.00 614000.00 10100000.00 9770000.00 13900.00 Taurodeoxycholate_2 40500.00 45900.00 12700.00 9670.00 13300.00 1340000.00 1400000.00 1080000.00 72100.00 63300.00 1160000.00 1050000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_1 153000.00 237000.00 154000.00 159000.00 31800.00 35800.00 138000.00 121000.00 1140000.00 987000.00 931000.00 192000.00 153000.00 812000.00 899000.00 105000.00 136000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_2 140000.00 154000.00 100000.00 127000.00 31800.00 16300.00 86700.00 87400.00 777000.00 829000.00 604000.00 185000.00 134000.00 487000.00 584000.00 105000.00 136000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_3 29900.00 44700.00 124000.00 134000.00 35800.00 47300.00 69700.00 68500.00 130000.00 98000.00 184000.00 12800.00 10700.00 87600.00 99300.00 11400.00 19300.00 Terbufos 748000.00 727000.00 635000.00 177000.00 637000.00 97800.00 592000.00 874000.00 487000.00 451000.00 1040000.00 956000.00 678000.00 619000.00 928000.00 Terbutaline_1 52100.00 53200.00 15600.00 27200.00 22700.00 37500.00 45600.00 44200.00 52800.00 77400.00 20500.00 33200.00 21500.00 19200.00 38800.00 25400.00 19000.00 Terbutaline_2 21400.00 27200.00 53700.00 28100.00 63400.00 63200.00 21000.00 52000.00 15500.00 16000.00 25900.00 13200.00 24900.00 25700.00 Terpendole K 208000.00 273000.00 166000.00 165000.00 15700.00 71600.00 56600.00 283000.00 285000.00 90700.00 443000.00 351000.00 101000.00 93300.00 151000.00 117000.00 Tetrahydropteridine 3970000.00 3790000.00 4810000.00 4540000.00 5330000.00 5990000.00 9950000.00 9030000.00 5940000.00 6210000.00 7150000.00 4360000.00 4030000.00 7320000.00 6600000.00 1510000.00 1300000.00 Tetralin_1 879000.00 987000.00 1140000.00 1160000.00 1030000.00 982000.00 893000.00 1000000.00 1110000.00 1150000.00 1170000.00 1370000.00 1190000.00 866000.00 911000.00 1280000.00 1300000.00 Tetralin_2 702000.00 715000.00 788000.00 728000.00 632000.00 583000.00 663000.00 681000.00 721000.00 739000.00 513000.00 892000.00 908000.00 584000.00 496000.00 849000.00 810000.00 Thiomorpholine 3-carboxylate 2050000.00 2050000.00 2830000.00 2810000.00 4280000.00 4330000.00 2050000.00 2290000.00 2440000.00 2210000.00 1050000.00 2140000.00 2220000.00 1380000.00 1530000.00 1780000.00 1890000.00 THTA 41700.00 40600.00 42200.00 47000.00 16800.00 31000.00 60600.00 64700.00 72000.00 89300.00 36400.00 64400.00 54500.00 103000.00 95000.00 70100.00 58000.00 THTC 4820000.00 4880000.00 1790000.00 1750000.00 1420000.00 1470000.00 3910000.00 4480000.00 12600000.00 11100000.00 1320000.00 3670000.00 3830000.00 9350000.00 10000000.00 3210000.00 3560000.00 Thymidine 395000.00 342000.00 373000.00 314000.00 310000.00 341000.00 436000.00 478000.00 312000.00 369000.00 207000.00 513000.00 408000.00 329000.00 346000.00 360000.00 346000.00 Thymine_1 185000.00 184000.00 363000.00 333000.00 180000.00 198000.00 261000.00 261000.00 104000.00 111000.00 187000.00 102000.00 106000.00 100000.00 109000.00 93700.00 96500.00 Thymine_2 4420000.00 4210000.00 3740000.00 3890000.00 3620000.00 3970000.00 4420000.00 4470000.00 3960000.00 4020000.00 2700000.00 4680000.00 4720000.00 3930000.00 4030000.00 3840000.00 3820000.00 Timolol 462000.00 411000.00 244000.00 313000.00 177000.00 185000.00 218000.00 178000.00 674000.00 721000.00 27100.00 1250000.00 1300000.00 254000.00 344000.00 618000.00 618000.00 Tolmetin 2640000.00 2940000.00 4730000.00 4990000.00 3740000.00 3900000.00 6720000.00 7940000.00 2650000.00 2590000.00 3570000.00 3250000.00 3160000.00 5280000.00 6470000.00 7520000.00 8340000.00 Tolmetin sodium 30100000.00 181000.00 17000.00 42900000.00 2000000.00 44200000.00 56100000.00 103000.00 13600.00 35500000.00 143000.00 31600000.00 35500000.00 5190000.00 Tolylacetonitrile 1160000.00 1090000.00 1320000.00 1180000.00 1380000.00 1230000.00 965000.00 1010000.00 1290000.00 1560000.00 482000.00 1850000.00 1790000.00 1010000.00 914000.00 1550000.00 1450000.00 Toxyl angelate_1 300000.00 310000.00 168000.00 191000.00 53400.00 58800.00 140000.00 122000.00 554000.00 657000.00 515000.00 494000.00 489000.00 212000.00 257000.00 271000.00 251000.00 Toxyl angelate_2 173000.00 138000.00 25400.00 56900.00 124000.00 139000.00 13700.00 360000.00 415000.00 389000.00 240000.00 237000.00 429000.00 398000.00 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 931000.00 845000.00 551000.00 666000.00 179000.00 179000.00 329000.00 329000.00 818000.00 771000.00 446000.00 692000.00 667000.00 322000.00 299000.00 438000.00 463000.00 trans-Cinnamate_1 192000.00 184000.00 174000.00 178000.00 187000.00 194000.00 163000.00 161000.00 215000.00 204000.00 166000.00 218000.00 248000.00 209000.00 215000.00 198000.00 226000.00 trans-Cinnamate_2 168000.00 174000.00 115000.00 122000.00 141000.00 132000.00 126000.00 115000.00 144000.00 133000.00 131000.00 243000.00 230000.00 138000.00 125000.00 122000.00 116000.00 Tremetone 69700.00 62100.00 60500.00 68500.00 50200.00 27100.00 26900.00 28100.00 63500.00 75200.00 48100.00 111000.00 113000.00 49700.00 47700.00 85800.00 72100.00 Tris(butoxyethyl)phosphate 5510000.00 5210000.00 172000.00 232000.00 338000.00 712000.00 887000.00 464000.00 360000.00 349000.00 3260000.00 3010000.00 401000.00 326000.00 382000.00 Trp-P-1_1 197000.00 207000.00 1460000.00 1620000.00 609000.00 650000.00 1140000.00 1140000.00 2200000.00 2000000.00 6150000.00 76300.00 82900.00 2310000.00 2460000.00 151000.00 167000.00 Trp-P-1_2 1800000.00 1630000.00 1090000.00 1200000.00 1390000.00 1450000.00 1630000.00 1820000.00 1800000.00 1840000.00 1780000.00 1720000.00 1950000.00 1310000.00 1420000.00 1310000.00 1250000.00 Tussilagine 356000.00 381000.00 210000.00 186000.00 199000.00 185000.00 422000.00 423000.00 357000.00 375000.00 164000.00 362000.00 388000.00 242000.00 224000.00 256000.00 297000.00 Tyramine_1 1630000.00 1830000.00 1780000.00 1750000.00 1840000.00 1740000.00 1740000.00 1750000.00 2490000.00 2300000.00 2050000.00 2120000.00 2420000.00 2180000.00 2040000.00 2060000.00 2080000.00 Tyramine_2 73900.00 85400.00 348000.00 281000.00 528000.00 452000.00 146000.00 160000.00 83400.00 74200.00 417000.00 63300.00 62800.00 80100.00 110000.00 65400.00 85000.00 Tyrosine 74600000.00 75900000.00 83000000.00 87700000.00 74500000.00 77600000.00 67800000.00 69600000.00 102000000.00 105000000.00 75300000.00 111000000.00 104000000.00 90500000.00 94400000.00 104000000.00 100000000.00 Ubenimex 43300.00 50400.00 35900.00 31000.00 9050.00 41800.00 44500.00 56700.00 25900.00 10700.00 43500.00 37600.00 40500.00 22300.00 16200.00 29200.00 Uracil_1 873000.00 816000.00 964000.00 902000.00 698000.00 732000.00 862000.00 970000.00 811000.00 793000.00 539000.00 893000.00 923000.00 800000.00 747000.00 699000.00 803000.00 Uracil_2 6300000.00 5860000.00 12200000.00 11900000.00 9550000.00 9610000.00 16800000.00 17200000.00 1430000.00 1560000.00 7110000.00 2540000.00 2480000.00 1770000.00 1640000.00 2640000.00 2520000.00 Uracil_3 2150000.00 2140000.00 4490000.00 4210000.00 3730000.00 3740000.00 6420000.00 6550000.00 3740000.00 3620000.00 8410000.00 3680000.00 3650000.00 4200000.00 4370000.00 2970000.00 2990000.00 Urate 32800000.00 33900000.00 1260000.00 1230000.00 35000000.00 36100000.00 26000000.00 28300000.00 13900000.00 14300000.00 21300000.00 7710000.00 7730000.00 16900000.00 17600000.00 18400000.00 18600000.00 Uridine_1 557000.00 586000.00 1150000.00 1230000.00 954000.00 1010000.00 1700000.00 1700000.00 1010000.00 1020000.00 2250000.00 971000.00 921000.00 1130000.00 1260000.00 803000.00 857000.00 Uridine_2 1830000.00 1660000.00 1150000.00 1250000.00 1060000.00 1120000.00 1260000.00 1430000.00 666000.00 641000.00 580000.00 552000.00 586000.00 487000.00 549000.00 539000.00 552000.00 Urocanate_1 1550000.00 1420000.00 741000.00 744000.00 781000.00 735000.00 1200000.00 1140000.00 648000.00 674000.00 530000.00 803000.00 841000.00 602000.00 34800000.00 1100000.00 1040000.00 Urocanate_2 254000.00 297000.00 453000.00 456000.00 349000.00 344000.00 838000.00 590000.00 1750000.00 2000000.00 4250000.00 1080000.00 1010000.00 1170000.00 1120000.00 491000.00 440000.00 Urocanate_3 531000.00 500000.00 323000.00 240000.00 519000.00 550000.00 431000.00 419000.00 519000.00 551000.00 739000.00 639000.00 624000.00 607000.00 598000.00 561000.00 591000.00 Urocanate_4 3170000.00 2840000.00 19500000.00 20400000.00 975000.00 1060000.00 15200000.00 14600000.00 41300000.00 45000000.00 140000000.00 18800000.00 18800000.00 35900000.00 33400000.00 3400000.00 3380000.00 Virol B 12300.00 10800.00 90900.00 90200.00 64900.00 48600.00 29300.00 45000.00 179000.00 204000.00 1460000.00 105000.00 88400.00 Vulgaxanthin-I_1 234000.00 218000.00 47700.00 20000.00 125000.00 131000.00 385000.00 351000.00 467000.00 396000.00 495000.00 493000.00 538000.00 Vulgaxanthin-I_2 686000.00 483000.00 168000.00 220000.00 388000.00 526000.00 315000.00 300000.00 439000.00 554000.00 541000.00 468000.00 358000.00 13900.00 Wyerone 27900.00 26600.00 47100.00 14400.00 18800.00 18600.00 175000.00 230000.00 67800.00 48600.00 27300.00 298000.00 326000.00 13700.00 Xanomeline 490000.00 462000.00 435000.00 481000.00 174000.00 191000.00 474000.00 527000.00 521000.00 535000.00 464000.00 573000.00 587000.00 598000.00 537000.00 543000.00 519000.00 Xylobiose 16400.00 26200.00 51600.00 24200.00 750000.00 750000.00 709000.00 644000.00 595000.00 12600.00 519000.00 464000.00 878000.00 922000.00 Zearalenone 241000.00 248000.00 64500.00 68000.00 137000.00 151000.00 14800.00 677000.00 668000.00 683000.00 336000.00 313000.00 697000.00 663000.00 Zeatin 4910000.00 5170000.00 4320000.00 4270000.00 5470000.00 6140000.00 5090000.00 4800000.00 6630000.00 6580000.00 7810000.00 6100000.00 6620000.00 5270000.00 5560000.00 4730000.00 4910000.00 Zingerone 4010000.00 4430000.00 5420000.00 4870000.00 5950000.00 5590000.00 6750000.00 7380000.00 6800000.00 5940000.00 6030000.00 3480000.00 4010000.00 5740000.00 6330000.00 4150000.00 4750000.00 Zinnimidine_1 111000.00 140000.00 136000.00 98500.00 126000.00 141000.00 120000.00 118000.00 128000.00 140000.00 105000.00 117000.00 95800.00 158000.00 121000.00 94600.00 145000.00 Zinnimidine_2 83900.00 102000.00 106000.00 105000.00 106000.00 68000.00 121000.00 125000.00 82400.00 90300.00 68200.00 87800.00 76600.00 85500.00 65400.00 87700.00 92500.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID (-)-Annonaine 1.46 266.1156 160597 C09339 (+)-Bornane-2,5-dione_1 6.83 167.1067 20218 C03037 (+)-Bornane-2,5-dione_2 12.48 167.1070 20218 C03037 (+)-Bornane-2,5-dione_3 14.40 167.1067 20218 C03037 (1-Ribosylimidazole)-4-acetate 1.49 259.0922 440569 C05131 (3-Arylcarbonyl)-alanine_1 6.99 194.0812 412786 C03450 (3-Arylcarbonyl)-alanine_2 10.06 194.0814 412786 C03450 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1 14.19 329.2475 445580 C06429 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2 12.79 329.2475 445580 C06429 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1 11.11 357.2805 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2 9.18 357.2801 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3 14.91 357.2802 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_4 10.21 357.2780 9831416 C16185 (6Z,9Z,12Z)-Octadecatrienoic acid_1 12.07 279.2321 5280933 C06426 (6Z,9Z,12Z)-Octadecatrienoic acid_2 13.95 279.2319 5280933 C06426 (8Z,11Z,14Z)-Icosatrienoic acid 14.94 307.2625 5280581 C03242 (9Z)-Hexadecenoic acid_1 11.73 255.2323 445638 C08362 (9Z)-Hexadecenoic acid_2 14.38 255.2324 445638 C08362 (9Z)-Hexadecenoic acid_3 12.77 255.2323 445638 C08362 (9Z)-Hexadecenoic acid_4 12.35 255.2322 445638 C08362 (9Z)-Octadecenoic acid 15.75 283.2637 445639 C00712 (E)-4-(Trimethylammonio)but-2-enoate 1.17 144.1023 5462194 C04114 (R)-2,3-Dihydroxypropane-1-sulfonate 1.42 157.0173 49852441 C19675 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1 9.16 191.0901 5459971 C04546 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2 6.26 191.0899 5459971 C04546 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1 1.00 128.0710 24771808 C00450 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2 2.23 128.0711 24771808 C00450 (S)-2-Hydroxypropylphosphonate 1.34 141.0310 25244355 C06452 (S)-ATPA_1 5.88 229.1182 447407 C13733 (S)-ATPA_2 1.66 229.1183 447407 C13733 (S)-Malate 2.34 135.0305 222656 C00149 1,2,3-Trihydroxybenzene 0.83 127.0394 1057 C01108 1,2,6-Hexanetriol 5.71 135.1021 7823 C20334 1,8-Dinitropyrene_1 2.32 293.0540 39185 C14423 1,8-Dinitropyrene_2 2.22 293.0540 39185 C14423 10-Desacetyltaxuyunnanin C 9.87 463.2707 5460449 C15538 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 6.53 437.2353 228786 C14664 11H-Benz[bc]aceanthrylene 0.84 241.1027 164558 C19335 1'-Acetoxyeugenol acetate 7.09 265.1053 4484222 C10427 1-Aminocyclopropane-1-carboxylate 1.57 102.0556 5460234 C01234 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 12.50 221.1249 25200474 C01298 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate 0.82 263.0088 5281976 C11811 1-Methyladenosine 3.63 282.1212 27476 C02494 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 12.82 482.3593 3983 C13903 1-Palmitoylglycerophosphocholine 12.43 497.3455 86555 C04102 1-Phenylethylamine 5.59 122.0969 7408 C02455 1-Pyrroline-2-carboxylate 1.96 114.0555 440046 C03564 2-(3'-Methylthio)propylmalic acid 1.67 223.0633 24883455 C17214 2-(6'-Methylthio)hexylmalic acid 1.46 265.1115 44237240 C17226 2,2',3-Trihydroxybiphenyl 0.81 203.0721 569 C03569 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 8.86 327.1411 255266 C15056 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_1 9.21 273.1494 441962 C09003 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_2 8.75 273.1492 441962 C09003 2,3,5-Trihydroxytoluene 2.10 141.0545 13026 C03338 2,3,6-Trihydroxypyridine 1.20 128.0347 440020 C03458 2,3-Dimethylmaleate 0.83 145.0497 5459894 C00922 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 3.60 283.1224 3003768 C15084 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol 1.32 198.9461 62 C06598 2,4,6-Trichloro-4'-biphenylol 0.96 272.9639 105036 C14189 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_1 5.25 247.1286 56927717 C19972 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_2 2.08 247.1287 56927717 C19972 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_3 5.67 247.1285 56927717 C19972 2,4-DP 1.33 234.9907 8427 C11020 2,5-Dichloro-4-oxohex-2-enedioate 0.75 226.9514 11966252 C12835 2,5-Dioxopentanoate 1.67 131.0343 21872870 C00433 2-Aceto-2-hydroxybutanoate_1 6.26 147.0672 21 C00659 2-Aceto-2-hydroxybutanoate_2 0.90 147.0656 21 C00659 2-Amino-9,10-epoxy-8-oxodecanoic acid 5.55 216.1229 443587 C12027 2-Amino-9H-pyrido[2,3-b]indole 3.37 184.0864 62805 C19186 2-Aminoadenosine 7.16 283.1158 72200 C00939 2-Aminomuconate 6.99 158.0460 20849110 C02220 2-Chloro-cis,cis-muconate 1.35 176.9961 9543209 C03572 2-Ethylhexyl phthalate_1 12.11 279.1597 C03343 2-Ethylhexyl phthalate_2 8.93 279.1578 C03343 2-Ethylhexyl phthalate_3 13.22 279.1597 C03343 2-Ethylhexyl phthalate_4 9.66 279.1601 C03343 2-Furoate 0.92 113.0238 6919 C01546 2-Hydroxycyclohexan-1-one_1 5.70 115.0757 10785 C01147 2-Hydroxycyclohexan-1-one_2 6.66 115.0759 10785 C01147 2-Hydroxyethylphosphonate 1.26 127.0158 89954 C06451 2-Hydroxymethylclavam 0.83 144.0656 3050259 C17357 2-Methylaminoadenosine_1 9.24 297.1318 439946 C03218 2-Methylaminoadenosine_2 8.70 297.1322 439946 C03218 2-Naphthylamine_1 6.26 144.0816 7057 C02227 2-Naphthylamine_2 6.72 144.0812 7057 C02227 2-Oxoglutaramate 1.20 146.0449 48 C00940 2-Oxosuberate 6.26 189.0742 146903 C16589 2-Thiophenesulfonamide 0.25 163.9838 72881 C14764 3-(2-Hydroxyphenyl)propanoate 11.95 167.0706 6930705 C01198 3,3'-Dimethylbisphenol A 11.09 257.1539 6620 C14339 3,4-Dihydroxyphenylethyleneglycol_1 5.51 171.0647 91528 C05576 3,4-Dihydroxyphenylethyleneglycol_2 0.81 171.0633 91528 C05576 3,4-Dihydroxyphenylethyleneglycol_3 3.03 171.0634 91528 C05576 3,4-Methylenedioxymethamphetamine_1 7.14 194.1159 1615 C07577 3,4-Methylenedioxymethamphetamine_2 5.39 194.1176 1615 C07577 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 10.02 407.2800 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 8.75 407.2800 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3 9.49 407.2798 439472 C01292 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 0.78 216.9224 53665 C19205 3-Chloro-D-alanine_1 0.69 124.0148 439771 C02634 3-Chloro-D-alanine_2 5.01 124.0153 439771 C02634 3-Chloro-D-alanine_3 1.37 124.0153 439771 C02634 3-Dehydroecdysone_1 10.09 463.3040 5460083 C02513 3-Dehydroecdysone_2 10.91 463.3042 5460083 C02513 3-Dehydroshikimate 1.96 173.0437 C02637 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1 9.84 373.2743 251872 C15057 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2 9.37 373.2743 251872 C15057 3-Hydroxyanthranilate_1 1.51 154.0479 86 C00632 3-Hydroxyanthranilate_2 5.13 154.0502 86 C00632 3-Hydroxy-L-glutamate 3.12 164.0541 439897 C03066 3-Ketosphingosine 11.28 298.2737 9839212 C06121 3-Methyl-2-oxobutanoic acid 0.88 117.0552 49 C00141 3-Methyleneoxindole_1 6.29 146.0601 150946 C02796 3-Methyleneoxindole_2 7.44 146.0599 150946 C02796 3-Methyleneoxindole_3 8.36 146.0600 150946 C02796 3-Methylguanine_1 5.40 166.0718 76292 C02230 3-Methylguanine_2 2.69 166.0729 76292 C02230 3-O-alpha-Mycarosylerythronolide B 11.89 547.3461 441108 C06630 3-Sulfocatechol 1.87 191.0000 9543247 C06336 3-Sulfomuconate 2.31 222.9905 9543213 C06675 3-Sulfopyruvate 1.94 168.9789 440717 C05528 3-tert-Butyl-5-methylcatechol_1 10.06 181.1224 66095 C03929 3-tert-Butyl-5-methylcatechol_2 14.37 181.1224 66095 C03929 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 6.26 210.1256 104856 C19574 4-Acetamidobutanoate_1 4.55 146.0813 6991994 C02946 4-Acetamidobutanoate_2 1.20 146.0814 6991994 C02946 4-Amino-2-hydroxylamino-6-nitrotoluene_1 12.27 184.0733 9543061 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene_2 11.78 184.0734 9543061 C16403 4-Amino-5-hydroxymethyl-2-methylpyrimidine 1.43 140.0825 777 C01279 4-Aminobiphenyl 12.26 170.0967 7102 C10998 4-Aminobutanoate 0.88 104.0712 119 C00334 4-Cumylphenol 12.70 213.1275 11742 C14258 4-Dodecylphenol_1 14.61 263.2367 66030 C14245 4-Dodecylphenol_2 13.79 263.2364 66030 C14245 4-Fluorocyclohexadiene-cis,cis-1,2-diol_1 5.40 131.0496 11829464 C16483 4-Fluorocyclohexadiene-cis,cis-1,2-diol_2 8.04 131.0496 11829464 C16483 4-Guanidinobutanal_1 1.73 130.0977 559 C02647 4-Guanidinobutanal_2 4.95 130.0978 559 C02647 4-Guanidinobutanoate_1 6.71 146.0935 500 C01035 4-Guanidinobutanoate_2 1.72 146.0925 500 C01035 4-Hydroxy-3-nitrosobenzamide 2.29 167.0467 443631 C12114 4-Hydroxy-4-methylglutamate 1.00 178.0711 23377630 C06034 4-Hydroxybutanoic acid_1 2.29 105.0552 10413 C00989 4-Hydroxybutanoic acid_2 1.90 105.0551 10413 C00989 4-Hydroxyphenylacetate 7.65 153.0551 127 C00642 4-Nitrophenol 3.09 140.0347 980 C00870 4-Oxocyclohexanecarboxylate 1.49 143.0688 192730 C03767 4-Oxoproline_1 1.96 130.0501 107541 C01877 4-Oxoproline_2 0.81 130.0500 107541 C01877 4-Phenethylphenol_1 6.54 199.1102 80630 C14340 4-Phenethylphenol_2 11.66 199.1117 80630 C14340 4-Prenylresveratrol 12.41 297.1485 5281725 C10285 4-Pyridoxate 5.15 184.0602 6723 C00847 4-Vinylcyclohexene 7.22 109.1019 7499 C19310 5-(2-Hydroxyethyl)-4-methylthiazole 1.47 144.0484 1136 C04294 5,6-Dihydrothymine_1 0.99 129.0659 93556 C00906 5,6-Dihydrothymine_2 2.50 129.0662 93556 C00906 5,6-Dihydrouracil 1.34 115.0507 649 C00429 5-Acetamidopentanoate_1 2.32 160.0970 439903 C03087 5-Acetamidopentanoate_2 5.92 160.0971 439903 C03087 5-Acetamidopentanoate_3 1.30 160.0971 439903 C03087 5alpha-Androstan-17beta-ol propionate 15.31 333.2789 238386 C15373 5-Aminolevulinate_1 0.84 132.0659 137 C00430 5-Aminolevulinate_2 2.10 132.0657 137 C00430 5-exo-Hydroxy-1,2-campholide 7.53 185.1155 440138 C03843 5-Guanidino-2-oxopentanoate 1.22 174.0876 25244978 C03771 5-Hydroxyindoleacetate_1 6.93 192.0658 1826 C05635 5-Hydroxyindoleacetate_2 7.09 192.0658 1826 C05635 5-Hydroxy-L-tryptophan_1 3.87 221.0920 439280 C00643 5-Hydroxy-L-tryptophan_2 2.40 221.0921 439280 C00643 5-Hydroxy-L-tryptophan_3 5.57 221.0918 439280 C00643 5-Hydroxypentanoate 0.96 119.0706 25945 C02804 5-L-Glutamyl-taurine 8.75 255.0655 68759 C05844 5-Methylthiopentanaldoxime 0.81 148.0808 25010757 C17245 5-Nitro-ortho-anisidine 0.81 169.0588 7447 C19469 5-N-Methyloxaluric acid 1.18 147.0409 443075 C11117 5-O-Methyl-myo-inositol 6.98 195.0851 439990 C03365 5-Sulfosalicylate_1 3.93 218.9947 7322 C16199 5-Sulfosalicylate_2 2.28 218.9955 7322 C16199 5-Sulfosalicylate_3 4.31 218.9950 7322 C16199 5-Ureido-4-imidazole carboxylate_1 6.67 171.0497 155 C05515 5-Ureido-4-imidazole carboxylate_2 0.97 171.0515 155 C05515 6,8-Dimethyl-6,7,8,9-tetradehydroergoline 13.80 238.1460 57339211 C20457 6,8-Dimethyl-6,7-didehydroergoline_1 16.17 240.1621 57339187 C20409 6,8-Dimethyl-6,7-didehydroergoline_2 15.79 240.1621 57339187 C20409 7,8-Diaminononanoate 0.82 189.1603 652 C01037 7-Chloroemodin 6.26 305.0220 442729 C10311 8-Deoxylactucin 9.70 261.1102 442196 C09392 9,12,13-TriHOME_1 10.34 331.2484 9858729 C14833 9,12,13-TriHOME_2 9.77 331.2483 9858729 C14833 Abacavir 6.42 287.1607 441300 C07624 Abietate_1 12.52 303.2326 10569 C06087 Abietate_2 13.85 303.2309 10569 C06087 Acutumidine 0.86 384.1209 442840 C10565 Agroclavine_1 14.62 239.1538 73484 C09023 Agroclavine_2 14.99 239.1534 73484 C09023 Alantolactone_1 14.18 233.1545 72724 C09289 Alantolactone_2 12.51 233.1535 72724 C09289 Albafuran A 8.57 379.1919 5281297 C08732 Allantoate 0.74 177.0612 5287444 C00499 Allantoin 0.91 159.0512 204 C01551 Allidochlor 11.71 174.0678 7157 C19043 alpha-Ergocryptine 11.87 576.3194 134551 C07545 alpha-Erythroidine 11.34 274.1454 441076 C06531 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol 13.66 304.1714 231445 C15028 alpha-Ionone_1 13.32 193.1588 5282108 C12286 alpha-Ionone_2 15.30 193.1586 5282108 C12286 alpha-Ionone_3 14.63 193.1588 5282108 C12286 alpha-Methylstyrene_1 9.22 119.0859 7407 C14395 alpha-Methylstyrene_2 11.36 119.0859 7407 C14395 alpha-Oxo-benzeneacetic acid 6.67 151.0392 11915 C02137 alpha-Ribazole 5.89 279.1335 160433 C05775 alpha-Santonin 13.81 247.1318 221071 C02206 alpha-Sinensal_1 12.84 219.1744 5281534 C09729 alpha-Sinensal_2 15.92 219.1744 5281534 C09729 Aminoimidazole ribotide 0.86 296.0654 161500 C03373 Ammeline 5.49 128.0547 12583 C08733 Angelicin 3.67 187.0400 10658 C09060 Anthocyanin 0.68 208.0875 145858 C15549 Anthopleurine 5.60 178.1063 14844435 C16994 Anthranilate 7.39 138.0551 227 C00108 Apigenin 9.71 271.0608 5280443 C01477 Arachidonate_1 14.41 305.2468 444899 C00219 Arachidonate_2 12.70 305.2467 444899 C00219 Arginine 0.81 175.1191 6322 Arnebinol 14.19 245.1536 5281558 C09917 Aromatic aldehyde_1 5.40 107.0497 240 C00193 Aromatic aldehyde_2 3.37 107.0494 240 C00193 Aspartame_1 6.40 295.1298 134601 C11045 Aspartame_2 11.02 295.1271 134601 C11045 Bakkenolide A_1 14.38 235.1696 442173 C09350 Bakkenolide A_2 13.39 235.1693 442173 C09350 Bakkenolide A_3 12.73 235.1698 442173 C09350 Beclomethasone 11.21 409.1768 20469 C06842 Bentazone-sodium 6.86 263.0460 13124860 C18594 Benz[a]acridine_1 1.22 230.0956 9180 C19337 Benz[a]acridine_2 14.36 230.0971 9180 C19337 Benz[a]acridine_3 9.34 230.0960 9180 C19337 Benzimidazole 0.88 119.0589 5798 C02009 Benzoate 3.37 123.0444 242 C00180 Benzofuran 5.68 119.0494 9223 C14512 Benzotrichloride 2.30 194.9510 7367 C19166 Benzoyl phosphate 2.29 203.0119 151426 C06206 Benzyl 2-methyl-3-oxobutanoate 6.27 207.1022 440192 C04000 Benzyl nicotinate 7.45 214.0855 7191 C12865 beta-Carboline 7.03 169.0764 64961 C20157 Betamethasone 6.37 393.2088 9782 C06848 Biochanin A 8.83 285.0769 5280373 C00814 Biotin 1.74 245.0965 171548 C00120 Biotin sulfoxide 0.81 261.0885 83833 C20386 Bis(chloromethyl) ether 0.14 114.9725 10967 C19158 Bixin 15.64 395.2208 6376436 C08582 Botrydial_1 10.79 311.1847 185781 C09622 Botrydial_2 10.99 311.1844 185781 C09622 Buclizine 11.37 433.2410 6729 C07777 Bufadienolide_1 9.88 355.2621 C16921 Bufadienolide_2 9.48 355.2651 C16921 Buprenorphine_1 11.31 468.3105 644073 C08007 Buprenorphine_2 13.34 468.3108 644073 C08007 Buprenorphine_3 12.69 468.3094 644073 C08007 Butabarbital_1 5.13 213.1235 2479 C07827 Butabarbital_2 7.29 213.1216 2479 C07827 Butabarbital_3 12.52 213.1232 2479 C07827 Calcidiol 16.38 401.3432 5283731 C01561 Calcium glycerophosphate 0.86 210.9680 C12935 Calcium salicylate 1.35 315.0181 517068 C19600 Calystegin B2 2.85 176.0923 443000 C10851 Capillanol 10.18 175.1118 5315669 C17783 CCCP 1.35 205.0289 2603 C11164 Cilastatin 14.78 359.1644 6435415 C01675 Cinnamaldehyde_1 9.81 133.0650 637511 C00903 Cinnamaldehyde_2 7.23 133.0649 637511 C00903 Cinnamaldehyde_3 2.67 133.0658 637511 C00903 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 10.19 189.0914 5459789 C06589 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2 10.29 189.0916 5459789 C06589 Clopyralid 0.93 191.9624 15553 C18779 Corticosterone_1 9.39 347.2232 5753 C02140 Corticosterone_2 9.93 347.2234 5753 C02140 Coumarin_1 6.82 147.0444 323 C05851 Coumarin_2 7.54 147.0444 323 C05851 Creatine 1.01 132.0770 586 Creatine-D3 1.01 135.0956 Crotanecine_1 1.93 172.0970 394146 C10284 Crotanecine_2 4.55 172.0968 394146 C10284 Cryptopleurine 15.97 378.2082 92765 C10586 Cucurbic acid_1 13.54 213.1468 5281159 C08482 Cucurbic acid_2 9.09 213.1474 5281159 C08482 Cyclohexane-1,3-dione_1 2.42 113.0601 10434 C01066 Cyclohexane-1,3-dione_2 10.52 113.0602 10434 C01066 Cyclohexane-1,3-dione_3 3.43 113.0602 10434 C01066 Cyclohexylsulfamate 6.54 180.0703 3372845 C02824 Cytidine 1.74 244.0927 6175 C00475 Cytosine_1 5.07 112.0510 597 C00380 Cytosine_2 1.74 112.0509 597 C00380 Cytosine_3 2.29 112.0510 597 C00380 Deazaflavin 1.17 214.0596 5376058 C01800 Debromoaplysiatoxin 8.50 593.3317 2967 C05148 Deethylatrazine 6.26 188.0708 22563 C06559 Dehydrospermidine 1.17 144.1478 23657850 C15853 Deisopropyldeethylatrazine 1.33 146.0231 18831 C06560 Dethiobiotin_1 5.37 215.1396 643 C01909 Dethiobiotin_2 7.04 215.1389 643 C01909 D-Galactose 6-sulfate 2.35 261.0283 439386 C01067 D-Glucarate 1.02 211.0440 33037 C00818 D-Glucose 6.66 181.0691 5793 C00031 Diacetylaminoazotoluene 12.62 310.1534 6751 C17380 Dienestrol 12.16 267.1380 667476 C08090 Diethyl sulfate 7.18 155.0365 6163 C14706 Diethylene glycol_1 1.69 107.0710 8117 C14689 Diethylene glycol_2 7.53 107.0708 8117 C14689 Diethylpropion 5.16 206.1522 7029 C06954 Difenpiramide_1 11.95 289.1347 100472 C17720 Difenpiramide_2 8.94 289.1347 100472 C17720 Dihydro-4,4-dimethyl-2,3-furandione_1 3.89 129.0552 39 C01125 Dihydro-4,4-dimethyl-2,3-furandione_2 0.94 129.0549 39 C01125 Dihydro-4,4-dimethyl-2,3-furandione_3 1.69 129.0527 39 C01125 Dimepiperate_1 6.32 264.1421 91679 C14571 Dimepiperate_2 6.57 264.1425 91679 C14571 Dimethisterone 9.36 341.2477 6607 C07628 Dinitrochlorobenzene_1 2.36 202.9865 6 C14397 Dinitrochlorobenzene_2 1.85 202.9853 6 C14397 Diosgenin_1 11.49 415.3226 99474 C08898 Diosgenin_2 10.13 415.3225 99474 C08898 D-Lysopine_1 1.34 219.1344 193187 C04020 D-Lysopine_2 5.56 219.1344 193187 C04020 Dobutamine 13.65 302.1764 36811 C06967 D-Octopine 2.14 247.1394 108172 C04137 Dodecanamide 11.21 200.2011 14256 C13831 Dodemorph 14.55 282.2787 61899 C18786 Dopamine 4.70 154.0866 681 C03758 D-Ribitol 5-phosphate 1.18 233.0423 151104 C01068 D-Ribose 1.57 151.0618 10975657 C00121 Epothilone C 9.64 478.2614 9891226 C15694 epsilon-Caprolactam 5.96 114.0917 7768 C06593 Ethanolamine phosphate 1.03 142.0251 1015 C00346 Ethephon 0.25 144.9824 27982 C18399 Etidronic acid 1.87 206.9798 3305 C07736 Etodolac 12.41 288.1604 3308 C06991 Fagomine_1 1.33 148.0969 72259 C10144 Fagomine_2 1.99 148.0968 72259 C10144 Felbamate 5.39 239.1029 3331 C07501 Fenoprofen 8.02 243.1011 3342 C06997 Ferimzone 10.05 255.1590 9013425 C18579 Ferricyanide_1 2.29 212.9614 439210 C00324 Ferricyanide_2 1.53 212.9590 439210 C00324 Fexaramine 9.24 497.2775 5326713 C15649 Fexofenadine 11.74 502.2950 3348 C06999 Fludrocortisone acetate 8.11 423.2168 225609 C08186 Furfural diethyl acetal_1 6.32 171.0996 83553 C14280 Furfural diethyl acetal_2 12.26 171.0997 83553 C14280 Furfural diethyl acetal_3 7.88 171.1017 83553 C14280 Fusicoccin H 11.16 483.2967 5281364 C09093 gamma-Coniceine 5.43 126.1282 442632 C10138 gamma-Glutamyl-gamma-aminobutyraldehyde 2.91 217.1184 25246104 C15700 gamma-L-Glutamyl-D-alanine 1.38 219.0971 25200557 C03738 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 3.03 322.1065 7098648 C04544 Glutamine 0.81 147.0765 5961 Glutarate_1 0.90 133.0498 743 C00489 Glutarate_2 2.88 133.0497 743 C00489 Glycocholate_1 9.22 466.3173 10140 C01921 Glycocholate_2 8.77 466.3167 10140 C01921 Glycyl-leucine_1 1.36 189.1233 92843 C02155 Glycyl-leucine_2 5.69 189.1233 92843 C02155 Glycyl-leucine_3 5.33 189.1235 92843 C02155 Glycyl-leucine_4 1.48 189.1234 92843 C02155 GV 150013X 9.87 535.2710 5311147 C15096 Gymnodimine 12.09 508.3403 11649137 C20025 Heteropyrithiamine 7.71 202.1228 439786 C02691 Hexadecasphinganine 10.60 274.2741 656816 C13915 Hexylamine 5.22 102.1283 8102 C08306 Himbacine 14.39 346.2742 6436265 C10598 Hippurate 6.67 180.0656 464 C01586 Histamine 0.77 112.0875 774 C00388 Hoechst 33342 7.53 453.2414 1464 C11189 Homostachydrine 1.91 158.1178 441447 C08283 Imazaquin 11.88 312.1344 54739 C05076 Indole_1 5.40 118.0656 798 C00463 Indole_2 6.27 118.0659 798 C00463 Indole_3 14.39 118.0655 798 C00463 Indole_4 6.67 118.0656 798 C00463 Indole-3-acetaldehyde_1 5.60 160.0760 800 C00637 Indole-3-acetaldehyde_2 6.27 160.0761 800 C00637 Indole-3-acetate_1 8.47 176.0709 802 C00954 Indole-3-acetate_2 5.58 176.0709 802 C00954 Indoleamine 1.01 133.0741 230280 C01819 Indolelactate 7.88 206.0813 92904 C02043 Indospicine 5.20 174.1238 108010 C08288 Inulicin 10.88 309.1690 442263 C09483 Ipazine 9.48 244.1311 15950 C19103 Isoquinoline_1 7.87 130.0657 8405 C06323 Isoquinoline_2 9.16 130.0656 8405 C06323 Isoquinoline_3 6.27 130.0649 8405 C06323 Isoquinoline_4 5.76 130.0655 8405 C06323 Isovalerylcarnitine 6.75 246.1698 169235 C20826 Karwinaphthol B 12.61 289.1419 442522 C09942 Ketoprofen 11.02 255.1031 3825 C01716 L-2,4-Diaminobutanoate 0.91 119.0834 134490 C03283 L-2-Aminoadipate_1 1.03 162.0761 92136 C00956 L-2-Aminoadipate_2 1.91 162.0760 92136 C00956 L-Adrenaline_1 5.93 184.0973 5816 C00788 L-Adrenaline_2 6.72 184.0971 5816 C00788 L-Arginine 6.95 175.1170 6322 C00062 L-Asparagine_1 1.34 133.0611 6267 C00152 L-Asparagine_2 0.81 133.0610 6267 C00152 L-Aspartate 4-semialdehyde 1.27 118.0512 439235 C00441 Latia luciferin 12.52 237.1848 5280505 C02293 L-Carnitine 1.07 162.1126 10917 C00318 L-Citrulline_1 1.30 176.1030 9750 C00327 L-Citrulline_2 0.89 176.1030 9750 C00327 L-Cysteate_1 1.64 170.0125 7140381 C00506 L-Cysteate_2 1.38 170.0125 7140381 C00506 Lemobiline 10.90 244.1328 442917 C10705 Leukotriene A4_1 10.05 319.2261 5280383 C00909 Leukotriene A4_2 11.75 319.2252 5280383 C00909 Levetiracetam 5.83 171.1133 5284583 C07841 L-Glutamate_1 6.95 148.0621 33032 C00025 L-Glutamate_2 0.87 148.0605 33032 C00025 L-Glutamate_3 1.20 148.0606 33032 C00025 L-Histidine 0.81 156.0770 6274 C00135 L-Homocysteic acid 2.30 184.0285 177491 C16511 Lichenin_1 0.85 163.0600 439241 C00478 Lichenin_2 3.12 163.0613 439241 C00478 L-Iduronate 2-sulfate_1 2.38 275.0066 439915 C03126 L-Iduronate 2-sulfate_2 1.36 275.0084 439915 C03126 Linoleate_1 14.71 281.2489 5280450 C01595 Linoleate_2 14.61 281.2473 5280450 C01595 Linoleate_3 12.29 281.2479 5280450 C01595 Linoleate_4 11.59 281.2475 5280450 C01595 L-Kynurenine 5.48 209.0921 161166 C00328 L-Leucine_1 2.72 132.1022 6106 C00123 L-Leucine_2 2.41 132.1022 6106 C00123 L-Lysine 0.70 147.1129 5962 C00047 L-Methionine 1.57 150.0585 6137 C00073 L-Methionine S-oxide_1 8.45 166.0524 158980 C02989 L-Methionine S-oxide_2 0.89 166.0533 158980 C02989 L-Methionine S-oxide_3 1.57 166.0536 158980 C02989 L-Octanoylcarnitine_1 9.01 288.2168 11953814 C02838 L-Octanoylcarnitine_2 7.61 288.2187 11953814 C02838 L-Olivosyl-oleandolide_1 8.97 517.3006 443565 C11991 L-Olivosyl-oleandolide_2 9.86 517.3002 443565 C11991 L-Olivosyl-oleandolide_3 10.27 517.3010 443565 C11991 L-Ornithine 0.70 133.0974 6262 C00077 Lovastatin 9.25 405.2647 53232 C07074 L-Palmitoylcarnitine 13.86 400.3417 11953816 C02990 L-Phenylalanine 5.40 166.0866 6140 C00079 L-Pipecolate_1 1.30 130.0866 439227 C00408 L-Pipecolate_2 3.05 130.0866 439227 C00408 L-Rhamnose 0.95 165.0758 25310 C00507 L-Serine_1 0.81 106.0503 5951 C00065 L-Serine_2 1.18 106.0504 5951 C00065 L-Threonine_1 1.05 120.0660 6288 C00188 L-Threonine_2 0.82 120.0660 6288 C00188 L-Tryptophan 6.26 205.0980 6305 C00078 L-Valine_1 1.26 118.0868 6287 C00183 L-Valine_2 0.90 118.0867 6287 C00183 Lycodine 0.94 243.1838 5462443 C09876 Lythramine_1 8.96 480.2763 442864 C10604 Lythramine_2 9.89 480.2766 442864 C10604 Maculosin 6.33 261.1237 119404 C10605 Magnoshinin 11.38 415.2128 135783 C10658 Mandelonitrile 7.42 134.0603 10758 C00561 Mannitol 3.37 183.0849 6251 C00392 Mansonone C 11.79 229.1220 21742 C10371 Mebenil 1.32 212.1052 23466 C18913 Melamine 3.27 127.0732 7955 C08737 Mercury(2+) 0.83 202.9778 26623 C00703 Metalaxyl 7.19 280.1536 42586 C10947 Methohexital 6.70 263.1389 9034 C07844 Methomyl 6.27 163.0522 5353758 C11196 Methyl 2-diazoacetamidohexonate 6.40 215.1257 439447 C01223 Methyl acetyl ricinoleate 13.78 355.2838 5282107 C12280 Methyl methanesulfonate 0.68 111.0106 4156 C19181 Methyleugenol_1 11.20 179.1072 7127 C10454 Methyleugenol_2 9.91 179.1067 7127 C10454 Methylimidazoleacetic acid_1 1.62 141.0660 75810 C05828 Methylimidazoleacetic acid_2 1.48 141.0661 75810 C05828 Metipranolol_1 9.06 310.2006 31477 C07915 Metipranolol_2 8.69 310.2008 31477 C07915 Myriocin 9.42 402.2862 6438394 C19914 N-(3,4-Dichlorophenyl)-malonamate 1.97 247.9858 176947 C04205 N(6)-[(Indol-3-yl)acetyl]-L-lysine 7.10 304.1668 161240 C04211 N(pi)-Methyl-L-histidine 0.81 170.0925 64969 C01152 N,N'-Diethylthiourea 1.01 133.0800 2735009 C19400 N,N'-Diphenyl-p-phenylenediamine 13.02 261.1382 6319 C14501 N1-Methyl-2-pyridone-5-carboxamide_1 5.13 153.0659 69698 C05842 N1-Methyl-2-pyridone-5-carboxamide_2 2.53 153.0639 69698 C05842 N5-Phenyl-L-glutamine_1 5.26 223.1061 18603770 C20843 N5-Phenyl-L-glutamine_2 6.14 223.1080 18603770 C20843 N6-(delta2-Isopentenyl)-adenine_1 4.77 204.1234 92180 C04083 N6-(delta2-Isopentenyl)-adenine_2 4.11 204.1235 92180 C04083 N6-Acetyl-N6-hydroxy-L-lysine 6.27 205.1175 128888 C03955 N6-Hydroxy-L-lysine 1.07 163.1097 439370 C01028 N6-Methyl-L-lysine 0.81 161.1285 164795 C02728 N-Acetyl-D-fucosamine 6.26 206.1006 11954186 C15480 N-Acetyl-D-tryptophan 7.83 247.1083 439917 C03137 N-Acetyl-L-glutamate 5-semialdehyde 1.24 174.0759 192878 C01250 N-Acetyl-L-histidine 1.21 198.0878 75619 C02997 N-Acetyl-L-leucine_1 6.91 174.1130 70912 C02710 N-Acetyl-L-leucine_2 7.16 174.1130 70912 C02710 N-Acetyl-L-leucine_3 5.16 174.1128 70912 C02710 N-Acetyl-L-leucine_4 2.89 174.1129 70912 C02710 N-Acetyl-L-leucine_5 3.47 174.1127 70912 C02710 N-Acetyl-L-leucine_6 1.92 174.1128 70912 C02710 N-Acetyl-L-phenylalanine_1 7.62 208.0971 74839 C03519 N-Acetyl-L-phenylalanine_2 7.46 208.0974 74839 C03519 N-Acetylmethionine 6.07 192.0689 448580 C02712 N-Acetylornithine_1 1.09 175.1077 439232 C00437 N-Acetylornithine_2 2.87 175.1077 439232 C00437 N-Amidino-L-glutamate_1 1.97 190.0820 135313 C03140 N-Amidino-L-glutamate_2 6.26 190.0834 135313 C03140 N-Carbamoylputrescine 2.71 132.1126 502 C00436 N-Cyclohexylformamide 5.38 128.1075 13017 C11519 N-Cyclopropylammeline 7.43 168.0866 6321196 C14148 N-Dimethyl-2-aminoethylphosphonate_1 1.76 154.0615 97588 C05680 N-Dimethyl-2-aminoethylphosphonate_2 5.55 154.0614 97588 C05680 N-Ethylglycocyamine 6.26 208.1161 439826 C02852 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 1.79 167.0932 597195 C19872 N-Hydroxy-L-valine 1.01 134.0812 22859864 C20313 Nicotianamine 11.85 304.1496 9882882 C05324 Nicotinamide 1.78 123.0557 936 C00153 Nicotinate 1.54 124.0401 937 C00253 Nitrilacarb 0.87 198.1235 9570637 C18954 N-Methylhistamine 0.81 126.1028 C05127 N-Methylpelletierine 5.31 156.1385 86786 C06184 N-Monomethyl-2-aminoethylphosphonate 2.08 140.0472 281241 C05679 Nona-2,6-dienal_1 9.37 139.1118 643731 C08499 Nona-2,6-dienal_2 8.86 139.1118 643731 C08499 Nona-2,6-dienal_3 14.61 139.1119 643731 C08499 Nordazepam 4.37 271.0652 2997 C07486 Oblongolide_1 14.41 221.1536 176630 C09519 Oblongolide_2 13.08 221.1533 176630 C09519 Oblongolide_3 10.07 221.1535 176630 C09519 O-Butanoylcarnitine 6.11 232.1550 439829 C02862 Octanoic acid 7.22 145.1226 379 C06423 Octylamine 6.50 130.1591 8143 C01740 O-Decanoyl-L-carnitine 10.20 316.2491 11953821 C03299 O-Methylptelefolonium 12.41 317.1605 148759 C10732 O-Propanoylcarnitine 5.50 218.1393 107738 C03017 Otonecine_1 1.73 186.1124 5281740 C10356 Otonecine_2 3.65 186.1127 5281740 C10356 Otonecine_3 7.07 186.1126 5281740 C10356 Paederoside 7.82 447.0941 442432 C09795 Pantetheine 11.73 279.1360 479 C00831 Pantothenate 6.71 220.1162 6613 C00864 p-Benzoquinone_1 1.23 109.0291 4650 C00472 p-Benzoquinone_2 1.97 109.0291 4650 C00472 Peganine_1 11.21 189.1036 72610 C10733 Peganine_2 5.59 189.1025 72610 C10733 Pentachloroethane 0.81 200.8597 6419 C19496 Phenacetin 5.10 180.1023 4754 C07591 Phendimetrazine_1 9.78 192.1385 30487 C07904 Phendimetrazine_2 6.01 192.1382 30487 C07904 Phenmetrazine 5.71 178.1229 4762 C07432 Phensuximide_1 9.16 190.0867 6839 C07437 Phensuximide_2 9.98 190.0871 6839 C07437 Phensuximide_3 5.40 190.0865 6839 C07437 Phenylethyl alcohol_1 9.20 123.0810 6054 C05853 Phenylethyl alcohol_2 5.27 123.0810 6054 C05853 Phosphodimethylethanolamine 11.59 170.0564 151438 C13482 Phthalate 1.97 167.0339 181977 C01606 Phytuberin_1 11.35 295.1906 442387 C09709 Phytuberin_2 10.92 295.1900 442387 C09709 Pimelate 5.60 161.0797 385 C02656 Pirbuterol 5.24 241.1554 4845 C07807 Portulacaxanthin III 1.57 269.0760 5281214 C08566 Precocene II 12.71 221.1168 12565 C09018 Pregnenolone acetate_1 8.93 359.2590 2723722 C14658 Pregnenolone acetate_2 9.36 359.2585 2723722 C14658 Prinomide 11.36 268.1095 60352 C10958 Proclavaminic acid 1.62 203.1024 194953 C06658 Proline 0.96 116.0711 614 Promegestone_1 12.44 327.2308 36709 C14208 Promegestone_2 13.84 327.2326 36709 C14208 Propofol 12.98 179.1431 4943 C07523 Prostaglandin B1 10.91 337.2355 5280388 C00959 Prostaglandin H2_1 9.20 353.2307 445049 C00427 Prostaglandin H2_2 8.55 353.2327 445049 C00427 Pseudopelletierine 6.38 154.1230 11096 C10865 Pulcherriminic acid 0.89 257.1478 3083664 C20515 Pyrene-4,5-dione 2.29 233.0592 160814 C18251 Pyridoxal_1 8.93 168.0656 1050 C00250 Pyridoxal_2 0.86 168.0655 1050 C00250 Pyridoxal_3 3.61 168.0636 1050 C00250 Pyridoxal_4 2.02 168.0655 1050 C00250 Pyridoxamine_1 5.40 169.0952 1052 C00534 Pyridoxamine_2 5.19 169.0973 1052 C00534 Pyrimethanil 12.13 200.1192 91650 C11180 Quinoxaline-2-carboxylic acid 5.10 175.0482 96695 C18624 Rehmaionoside C 7.46 389.2164 11740990 C17452 Retinal 13.42 285.2208 638015 C00376 Retinoate_1 12.05 301.2159 444795 C00777 Retinoate_2 10.03 301.2178 444795 C00777 Retinoate_3 10.17 301.2173 444795 C00777 Retinoate_4 10.99 301.2175 444795 C00777 Retinoate_5 11.65 301.2177 444795 C00777 Rhodanine 5.18 133.9746 1201546 C07280 Riboflavin 6.62 377.1451 493570 C00255 Saccharin sodium anhydrous 1.34 205.9874 656582 C12284 S-Allyl-L-cysteine 3.12 162.0584 9793905 C16759 Sannamycin A_1 9.47 390.2709 156086 C17710 Sannamycin A_2 10.01 390.2713 156086 C17710 Schizandrin C 14.19 385.1664 443027 C10893 Sebacic acid 0.84 203.1273 5192 C08277 Serotonin 5.60 177.1026 5202 C00780 S-Methyl-L-methionine 12.14 165.0799 145692 C03172 Sodium chlorate 0.76 106.9511 516902 C18765 Spermidine 0.67 146.1655 1102 C00315 Spermine 0.70 203.2233 1103 C00750 Sphinganine 12.38 302.3043 91486 C00836 Sphingosine_1 12.06 300.2899 5280335 C00319 Sphingosine_2 13.73 300.2899 5280335 C00319 Sphingosine 1-phosphate 11.14 380.2562 5283560 C06124 SR95531 11.95 288.1347 107896 C13796 Streptobiosamine 8.07 338.1447 160428 C07655 Succinate_1 0.90 119.0343 160419 C00042 Succinate_2 2.38 119.0345 160419 C00042 Succinic anhydride_1 0.90 101.0238 7922 C19524 Succinic anhydride_2 2.38 101.0239 7922 C19524 Sulcatone 7.22 127.1122 9862 C07287 Taurine_1 0.82 126.0222 1123 C00245 Taurine_2 8.99 126.0218 1123 C00245 Taurocholate_1 8.94 516.2975 6675 C05122 Taurocholate_2 9.86 516.2975 6675 C05122 Taurodeoxycholate_1 11.51 500.3050 10594 C05463 Taurodeoxycholate_2 12.77 500.3058 10594 C05463 Taxa-4(20),11(12)-dien-5alpha-yl acetate_1 14.53 331.2629 443486 C11896 Taxa-4(20),11(12)-dien-5alpha-yl acetate_2 14.76 331.2628 443486 C11896 Taxa-4(20),11(12)-dien-5alpha-yl acetate_3 13.05 331.2627 443486 C11896 Terbufos 6.28 289.0508 25670 C18693 Terbutaline_1 9.23 226.1444 5403 C07129 Terbutaline_2 8.20 226.1447 5403 C07129 Terpendole K 11.76 518.2905 10098083 C20552 Tetrahydropteridine 0.96 137.0809 156 C05650 Tetralin_1 2.72 133.0997 8404 C14114 Tetralin_2 2.42 133.0998 8404 C14114 Thiomorpholine 3-carboxylate 1.48 148.0431 440159 C03901 THTA 4.96 147.0478 443065 C11072 THTC 2.30 133.0335 443066 C11074 Thymidine 5.46 243.0981 5789 C00214 Thymine_1 3.40 127.0505 1135 C00178 Thymine_2 5.46 127.0505 1135 C00178 Timolol 8.11 317.1633 33624 C07141 Tolmetin 0.87 258.1107 5509 C07149 Tolmetin sodium 0.90 280.0931 23665411 C02328 Tolylacetonitrile 6.26 132.0815 C02596 Toxyl angelate_1 12.29 301.1432 11953921 C08981 Toxyl angelate_2 8.94 301.1430 11953921 C08981 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 11.73 291.1364 C19490 trans-Cinnamate_1 8.45 149.0599 444539 C00423 trans-Cinnamate_2 12.10 149.0598 444539 C00423 Tremetone 11.24 203.1066 78673 C08992 Tris(butoxyethyl)phosphate 12.25 399.2489 6540 C14446 Trp-P-1_1 12.52 212.1199 5284474 C19306 Trp-P-1_2 7.29 212.1183 5284474 C19306 Tussilagine 8.38 200.1278 185071 C10411 Tyramine_1 5.59 138.0917 5610 C00483 Tyramine_2 5.91 138.0918 5610 C00483 Tyrosine 3.37 182.0813 6057 Ubenimex 14.51 309.1828 72172 C00732 Uracil_1 4.39 113.0350 1174 C00106 Uracil_2 1.53 113.0350 1174 C00106 Uracil_3 2.88 113.0351 1174 C00106 Urate 1.93 169.0358 1175 C00366 Uridine_1 2.89 245.0767 6029 C00299 Uridine_2 1.59 245.0770 6029 C00299 Urocanate_1 1.75 139.0504 736715 C00785 Urocanate_2 2.95 139.0505 736715 C00785 Urocanate_3 7.43 139.0519 736715 C00785 Urocanate_4 2.07 139.0503 736715 C00785 Virol B 11.45 263.2002 10753985 C19994 Vulgaxanthin-I_1 10.61 340.1154 5281217 C08568 Vulgaxanthin-I_2 10.22 340.1148 5281217 C08568 Wyerone 8.60 259.0969 643733 C08465 Xanomeline 13.65 282.1629 60809 C11767 Xylobiose 11.02 283.1009 C01630 Zearalenone 8.87 319.1551 5281576 C09981 Zeatin 5.50 220.1179 449093 C00371 Zingerone 11.95 195.1021 31211 C17497 Zinnimidine_1 13.04 262.1431 442878 C10626 Zinnimidine_2 10.74 262.1436 442878 C10626 METABOLITES_END #END