#METABOLOMICS WORKBENCH amitch_20160113_9624731_mwtab.txt DATATRACK_ID:479 kenanazam_20160114_115739 STUDY_ID:ST000311 ANALYSIS_ID:AN000494 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 Area #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area 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 654000.00 882000.00 51400.00 55300.00 42500.00 43700.00 43800.00 49800.00 121000.00 110000.00 1080000.00 120000.00 164000.00 40700.00 82300.00 295000.00 442000.00 (+)-Bornane-2,5-dione_1 812000.00 772000.00 922000.00 940000.00 705000.00 720000.00 517000.00 635000.00 10200.00 9700.00 391000.00 630000.00 699000.00 340000.00 347000.00 705000.00 516000.00 (+)-Bornane-2,5-dione_2 16600.00 17900.00 270000.00 223000.00 10600.00 36800.00 51100.00 114000.00 738000.00 15200.00 2970000.00 14900.00 574000.00 812000.00 16800.00 (+)-Bornane-2,5-dione_3 63200.00 63900.00 78600.00 74500.00 15600.00 38600.00 59400.00 69600.00 80100.00 2870000.00 259000.00 107000.00 3450000.00 62800.00 160000.00 54200.00 (1-Ribosylimidazole)-4-acetate 74700.00 837000.00 688000.00 772000.00 800000.00 830000.00 772000.00 831000.00 241000.00 232000.00 134000.00 218000.00 348000.00 134000.00 146000.00 321000.00 345000.00 (3-Arylcarbonyl)-alanine_1 440000.00 447000.00 594000.00 613000.00 348000.00 373000.00 233000.00 238000.00 143000.00 136000.00 84000.00 96700.00 98200.00 62900.00 63300.00 136000.00 137000.00 (3-Arylcarbonyl)-alanine_2 519000.00 347000.00 1940000.00 1760000.00 1060000.00 875000.00 14600.00 896000.00 14100.00 12300.00 16900.00 22100.00 24000.00 14600.00 15800.00 23800.00 545000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1 321000.00 344000.00 272000.00 288000.00 2120000.00 2310000.00 318000.00 265000.00 3160000.00 2960000.00 2690000.00 490000.00 428000.00 3000000.00 3280000.00 328000.00 361000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2 22000.00 96000.00 11100.00 10900.00 56700.00 82600.00 81700.00 223000.00 176000.00 240000.00 693000.00 29800.00 16400.00 205000.00 317000.00 14800.00 15200.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1 319000.00 621000.00 325000.00 322000.00 20700.00 17800.00 56400.00 2830000.00 1760000.00 95900.00 540000.00 2130000.00 1200000.00 141000.00 89500.00 579000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2 12100.00 2640000.00 117000.00 229000.00 33400.00 62600.00 200000.00 60000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3 21900.00 38100.00 80400.00 12100.00 11700.00 57500.00 23000.00 246000.00 578000.00 128000.00 57900.00 61600.00 58200.00 246000.00 7710.00 22900.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_4 227000.00 28100.00 347000.00 602000.00 18400.00 14000.00 95200.00 65300.00 92100.00 96200.00 25500.00 18400.00 701000.00 55000.00 48300.00 751000.00 292000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_1 2780000.00 3020000.00 17900.00 19800.00 2750000.00 2710000.00 3150000.00 3310000.00 4310000.00 5030000.00 13200000.00 2110000.00 5050000.00 6770000.00 3740000.00 2940000.00 3090000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_2 155000.00 163000.00 116000.00 131000.00 1510000.00 2020000.00 3710000.00 3660000.00 850000.00 808000.00 475000.00 164000.00 149000.00 468000.00 518000.00 95200.00 95400.00 (8Z,11Z,14Z)-Icosatrienoic acid 1110000.00 855000.00 872000.00 990000.00 63600.00 56700.00 614000.00 461000.00 208000.00 219000.00 236000.00 1110000.00 576000.00 201000.00 206000.00 832000.00 506000.00 (9Z)-Hexadecenoic acid_1 803000.00 988000.00 216000.00 1030000.00 303000.00 101000.00 205000.00 506000.00 1100000.00 42100.00 37100.00 280000.00 338000.00 976000.00 1180000.00 694000.00 723000.00 (9Z)-Hexadecenoic acid_2 1150000.00 1280000.00 127000.00 194000.00 140000.00 21200.00 283000.00 250000.00 117000.00 109000.00 131000.00 981000.00 637000.00 3200000.00 3970000.00 969000.00 338000.00 (9Z)-Hexadecenoic acid_3 245000.00 439000.00 69200.00 93200.00 27000.00 184000.00 31300.00 219000.00 441000.00 7660.00 305000.00 159000.00 236000.00 167000.00 359000.00 86900.00 277000.00 (9Z)-Hexadecenoic acid_4 378000.00 465000.00 278000.00 249000.00 98300.00 49300.00 48600.00 56500.00 12200.00 12700.00 11200.00 166000.00 144000.00 257000.00 298000.00 200000.00 163000.00 (9Z)-Octadecenoic acid 4160000.00 5320000.00 3330000.00 2750000.00 126000.00 704000.00 750000.00 1330000.00 689000.00 579000.00 439000.00 4530000.00 4100000.00 380000.00 386000.00 2220000.00 2760000.00 (E)-4-(Trimethylammonio)but-2-enoate 6820000.00 7170000.00 5410000.00 5570000.00 5540000.00 5590000.00 4710000.00 4540000.00 5210000.00 5400000.00 4730000.00 8010000.00 7890000.00 5280000.00 5370000.00 7840000.00 7900000.00 (R)-2,3-Dihydroxypropane-1-sulfonate 1520000.00 2000000.00 1360000.00 1280000.00 1620000.00 1570000.00 1060000.00 616000.00 820000.00 1200000.00 1400000.00 1280000.00 1180000.00 950000.00 951000.00 2310000.00 2220000.00 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1 3080000.00 3270000.00 3960000.00 4100000.00 2280000.00 2250000.00 4020000.00 4020000.00 1120000.00 759000.00 780000.00 3560000.00 3600000.00 576000.00 609000.00 2370000.00 2280000.00 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2 1860000.00 2040000.00 1990000.00 1890000.00 2080000.00 1920000.00 1820000.00 1920000.00 2220000.00 2260000.00 1980000.00 2270000.00 2410000.00 2080000.00 2230000.00 2060000.00 2230000.00 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1 5060000.00 5140000.00 75100.00 116000.00 6080000.00 5290000.00 7250000.00 119000.00 5560000.00 5710000.00 7180000.00 6800000.00 6560000.00 3430000.00 3630000.00 7090000.00 5200000.00 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2 153000.00 148000.00 130000.00 139000.00 76800.00 102000.00 135000.00 162000.00 192000.00 177000.00 2200000.00 156000.00 183000.00 187000.00 203000.00 191000.00 192000.00 (S)-2-Hydroxypropylphosphonate 379000.00 1820000.00 605000.00 840000.00 3040000.00 3980000.00 2090000.00 494000.00 299000.00 889000.00 49800.00 1900000.00 1120000.00 524000.00 530000.00 41400.00 1740000.00 (S)-ATPA_1 32900.00 15400.00 18700.00 61900.00 19600.00 66100.00 122000.00 20600.00 1370000.00 2590000.00 103000.00 108000.00 731000.00 12200.00 185000.00 154000.00 (S)-ATPA_2 99600.00 97800.00 64900.00 72800.00 71500.00 70900.00 65900.00 70600.00 93200.00 90400.00 42300.00 2830000.00 53100.00 117000.00 113000.00 2840000.00 42200.00 (S)-Malate 494000.00 491000.00 191000.00 152000.00 6020.00 5450.00 5430.00 413000.00 1250000.00 1240000.00 71100.00 416000.00 248000.00 991000.00 969000.00 315000.00 425000.00 1,2,3-Trihydroxybenzene 13400000.00 97500000.00 92900000.00 1530000.00 1120000.00 75300000.00 87900000.00 92300000.00 68300000.00 1600000.00 62600000.00 80000000.00 1750000.00 1540000.00 74500000.00 71000000.00 71100000.00 1,2,6-Hexanetriol 215000.00 213000.00 203000.00 174000.00 222000.00 205000.00 189000.00 198000.00 213000.00 225000.00 230000.00 262000.00 257000.00 222000.00 218000.00 223000.00 243000.00 1,8-Dinitropyrene_1 6960.00 4010000.00 1300000.00 1300000.00 1250000.00 1200000.00 3250000.00 7100.00 8380000.00 9170000.00 1160000.00 3080000.00 3120000.00 6130000.00 6210000.00 2720000.00 2950000.00 1,8-Dinitropyrene_2 3440000.00 4000000.00 1270000.00 1300000.00 1230000.00 1190000.00 3220000.00 3130000.00 8590000.00 9170000.00 71400.00 5670.00 3100000.00 6080000.00 7110000.00 2700000.00 2950000.00 10-Desacetyltaxuyunnanin C 7210000.00 7890000.00 233000.00 728000.00 1550000.00 2610000.00 4190000.00 3500000.00 2240000.00 17300000.00 17400000.00 2520000.00 3150000.00 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 380000.00 401000.00 327000.00 362000.00 498000.00 384000.00 303000.00 496000.00 383000.00 538000.00 577000.00 902000.00 945000.00 844000.00 808000.00 43000.00 43900.00 11H-Benz[bc]aceanthrylene 8100000.00 8120000.00 8360000.00 140000.00 6590000.00 6870000.00 141000.00 2210000.00 7920000.00 133000.00 6690000.00 8950000.00 131000.00 104000.00 6480000.00 7960000.00 9080000.00 1'-Acetoxyeugenol acetate 730000.00 19400.00 359000.00 89900.00 395000.00 292000.00 412000.00 287000.00 15300.00 16200.00 12600.00 178000.00 127000.00 363000.00 315000.00 1-Aminocyclopropane-1-carboxylate 131000.00 7430000.00 9220000.00 107000.00 6320000.00 102000.00 89300.00 110000.00 8340000.00 15900000.00 128000.00 10600000.00 153000.00 136000.00 7230000.00 7970000.00 9140000.00 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 161000.00 29400.00 1660000.00 1930000.00 490000.00 282000.00 1500000.00 1150000.00 68800.00 77300.00 205000.00 73700.00 14800.00 67900.00 70600.00 95900.00 58200.00 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate 5180000.00 5780000.00 851000.00 4850000.00 1380000.00 4350000.00 4740000.00 74400.00 83600.00 5200000.00 3950000.00 5540000.00 90600.00 4720000.00 86400.00 99100.00 91000.00 1-Methyladenosine 13200.00 3150000.00 353000.00 10500.00 628000.00 80900.00 43800.00 2690000.00 2110000.00 298000.00 29300.00 14000.00 1470000.00 191000.00 1410000.00 87400.00 1080000.00 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 4400000.00 4480000.00 2790000.00 3590000.00 102000.00 87800.00 3400000.00 2940000.00 109000.00 122000.00 2150000.00 110000.00 104000.00 3890000.00 74500.00 2980000.00 3960000.00 1-Palmitoylglycerophosphocholine 3460000.00 4020000.00 3000000.00 6300000.00 693000.00 12300000.00 1960000.00 3110000.00 8390000.00 33300000.00 23400000.00 14200000.00 6290000.00 24500000.00 5290000.00 3500000.00 4270000.00 1-Phenylethylamine 46500.00 47100.00 1520000.00 1290000.00 42000.00 2640000.00 2020000.00 2110000.00 39400.00 40300.00 58700.00 70400.00 74600.00 68700.00 68200.00 64200.00 66600.00 1-Pyrroline-2-carboxylate 93500.00 4030000.00 266000.00 266000.00 174000.00 157000.00 150000.00 138000.00 108000.00 4310000.00 137000.00 6300000.00 6640000.00 90600.00 95000.00 4890000.00 2120000.00 2-(3'-Methylthio)propylmalic acid 95800.00 2-(6'-Methylthio)hexylmalic acid 119000.00 125000.00 461000.00 480000.00 362000.00 373000.00 377000.00 400000.00 1470000.00 1360000.00 214000.00 1660000.00 1930000.00 1120000.00 24000.00 50400.00 55600.00 2,2',3-Trihydroxybiphenyl 1670000.00 3910000.00 760000.00 1410000.00 1040000.00 4970000.00 126000.00 1350000.00 5810000.00 1450000.00 3080000.00 3900000.00 6500000.00 1750000.00 1830000.00 6040000.00 5460000.00 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 5650000.00 2700000.00 310000.00 499000.00 2530000.00 2300000.00 8240.00 14600.00 441000.00 439000.00 425000.00 7860000.00 4860000.00 422000.00 458000.00 19800.00 13400.00 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_1 1020000.00 956000.00 168000.00 169000.00 425000.00 428000.00 12100.00 192000.00 206000.00 99100.00 53800.00 48000.00 185000.00 175000.00 14300.00 17000.00 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_2 51000.00 65100.00 164000.00 21600.00 337000.00 16500.00 151000.00 75300.00 42600.00 503000.00 256000.00 2,3,5-Trihydroxytoluene 267000.00 271000.00 415000.00 488000.00 120000.00 79300.00 538000.00 562000.00 919000.00 937000.00 50500.00 418000.00 438000.00 749000.00 614000.00 109000.00 125000.00 2,3,6-Trihydroxypyridine 676000.00 564000.00 42500.00 41000.00 890000.00 1090000.00 38900.00 40600.00 55700.00 56900.00 2090000.00 1770000.00 1760000.00 64500.00 66200.00 1550000.00 1650000.00 2,3-Dimethylmaleate 11600000.00 64800000.00 59700000.00 1290000.00 989000.00 46300000.00 86100000.00 73300000.00 56100000.00 1420000.00 52700000.00 66700000.00 1500000.00 1350000.00 59400000.00 60100000.00 57400000.00 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 233000.00 29400.00 118000.00 46200.00 26500.00 107000.00 4490.00 36400.00 132000.00 16300.00 51200.00 75000.00 135000.00 49600.00 45600.00 10600.00 43600.00 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol 875000.00 201000.00 3040000.00 2450000.00 213000.00 187000.00 187000.00 2010000.00 828000.00 133000.00 159000.00 184000.00 164000.00 685000.00 910000.00 142000.00 181000.00 2,4,6-Trichloro-4'-biphenylol 4640000.00 115000.00 4730000.00 111000.00 3510000.00 2340000.00 4060000.00 109000.00 3700000.00 2850000.00 2440000.00 5070000.00 107000.00 109000.00 109000.00 108000.00 4590000.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_1 34400.00 2090000.00 1400000.00 1520000.00 1430000.00 1480000.00 852000.00 1050000.00 62700.00 60200.00 325000.00 80400.00 78000.00 38300.00 41500.00 52300.00 55600.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_2 9440.00 46300.00 11000.00 9410.00 6910.00 8310.00 9210.00 57000.00 164000.00 101000.00 164000.00 76000.00 116000.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_3 75700.00 41400.00 35000.00 52700.00 53100.00 38500.00 10500.00 17500.00 18000.00 111000.00 6180.00 6290.00 663000.00 725000.00 233000.00 331000.00 2,4-DP 2920000.00 206000.00 108000.00 1180000.00 251000.00 241000.00 235000.00 4510000.00 701000.00 145000.00 187000.00 186000.00 7670000.00 2700000.00 1510000.00 175000.00 8650000.00 2,5-Dichloro-4-oxohex-2-enedioate 6040000.00 364000000.00 328000000.00 5790000.00 336000000.00 341000000.00 350000000.00 5620000.00 307000000.00 331000000.00 334000000.00 5510000.00 321000000.00 357000000.00 333000000.00 369000000.00 350000000.00 2,5-Dioxopentanoate 877000.00 15800.00 21800.00 14500.00 1120000.00 15600.00 615000.00 580000.00 12500.00 12400.00 595000.00 19200.00 16200.00 647000.00 8620.00 491000.00 9340.00 2-Aceto-2-hydroxybutanoate_1 1850000.00 1860000.00 1990000.00 1870000.00 1930000.00 1770000.00 1490000.00 1710000.00 30800.00 1980000.00 1990000.00 2150000.00 2390000.00 1900000.00 2050000.00 1890000.00 1990000.00 2-Aceto-2-hydroxybutanoate_2 297000.00 285000.00 303000.00 301000.00 10300000.00 171000.00 315000.00 284000.00 13700000.00 13900000.00 10700000.00 15900000.00 15800000.00 15800000.00 295000.00 14400000.00 260000.00 2-Amino-9,10-epoxy-8-oxodecanoic acid 250000.00 341000.00 20600.00 2020000.00 448000.00 572000.00 841000.00 773000.00 14300.00 15800.00 342000.00 320000.00 583000.00 602000.00 2-Amino-9H-pyrido[2,3-b]indole 68000.00 60800.00 75700.00 66100.00 65500.00 69400.00 56400.00 58100.00 93100.00 98900.00 68400.00 104000.00 103000.00 79300.00 84100.00 94400.00 93000.00 2-Aminoadenosine 794000.00 596000.00 585000.00 434000.00 469000.00 697000.00 489000.00 312000.00 17800.00 46100.00 16800.00 49100.00 311000.00 450000.00 8590.00 2-Aminomuconate 38800.00 2170000.00 55200.00 57300.00 1740000.00 1730000.00 1270000.00 1180000.00 649000.00 732000.00 315000.00 254000.00 598000.00 185000.00 336000.00 740000.00 666000.00 2-Chloro-cis,cis-muconate 61600.00 648000.00 227000.00 235000.00 849000.00 847000.00 32000.00 148000.00 192000.00 931000.00 308000.00 554000.00 480000.00 281000.00 432000.00 513000.00 79300.00 2-Ethylhexyl phthalate_1 415000.00 654000.00 303000.00 8230.00 381000.00 8100.00 7080.00 8730.00 401000.00 246000.00 394000.00 6730.00 176000.00 5600.00 555000.00 7320.00 440000.00 2-Ethylhexyl phthalate_2 309000.00 182000.00 1100000.00 1040000.00 373000.00 5700.00 267000.00 119000.00 146000.00 3710.00 37600.00 138000.00 163000.00 9780.00 128000.00 669000.00 590000.00 2-Ethylhexyl phthalate_3 83500.00 98700.00 87200.00 90700.00 77300.00 82400.00 89800.00 96600.00 89700.00 83500.00 3580000.00 83700.00 78500.00 108000.00 125000.00 82000.00 92500.00 2-Ethylhexyl phthalate_4 18700.00 139000.00 16100.00 76400.00 44900.00 24000.00 38600.00 21800.00 28400.00 59200.00 33200.00 27600.00 22300.00 32500.00 292000.00 22500.00 68900.00 2-Furoate 5940000.00 181000.00 181000.00 170000.00 6010000.00 7320000.00 195000.00 167000.00 6710000.00 6700000.00 154000.00 6360000.00 8710000.00 7540000.00 9540000.00 6710000.00 7220000.00 2-Hydroxycyclohexan-1-one_1 878000.00 1190000.00 1220000.00 1200000.00 1010000.00 937000.00 1120000.00 1080000.00 917000.00 841000.00 593000.00 757000.00 829000.00 751000.00 856000.00 918000.00 610000.00 2-Hydroxycyclohexan-1-one_2 252000.00 411000.00 339000.00 203000.00 338000.00 214000.00 282000.00 480000.00 133000.00 3240000.00 245000.00 298000.00 459000.00 73100.00 211000.00 297000.00 495000.00 2-Hydroxyethylphosphonate 9000.00 19500.00 12200.00 1020000.00 792000.00 12400.00 6620.00 11700.00 307000.00 2-Hydroxymethylclavam 30900000.00 334000.00 539000.00 608000.00 257000.00 280000.00 20200000.00 571000.00 35000000.00 23100000.00 317000.00 23000000.00 23600000.00 608000.00 566000.00 20800000.00 19100000.00 2-Methylaminoadenosine_1 925000.00 505000.00 37500.00 49600.00 137000.00 100000.00 2960000.00 3490000.00 2860000.00 575000.00 1230000.00 193000.00 165000.00 2-Methylaminoadenosine_2 160000.00 100000.00 11800.00 63700.00 73400.00 71700.00 44000.00 14500.00 1520000.00 1550000.00 596000.00 19600.00 51400.00 18900.00 521000.00 14400.00 69100.00 2-Naphthylamine_1 38000.00 2730000.00 2950000.00 2770000.00 2800000.00 2460000.00 2010000.00 2290000.00 3340000.00 55300.00 1240000.00 70200.00 76600.00 2080000.00 38000.00 3170000.00 58800.00 2-Naphthylamine_2 53900.00 3710000.00 82000.00 4570000.00 3620000.00 55600.00 89600.00 5650000.00 2420000.00 2020000.00 491000.00 3330000.00 3430000.00 1730000.00 2050000.00 64200.00 4500000.00 2-Oxoglutaramate 1190000.00 1020000.00 95300.00 96400.00 1660000.00 1590000.00 94900.00 89700.00 121000.00 123000.00 70800.00 62000.00 58000.00 148000.00 148000.00 51700.00 53400.00 2-Oxosuberate 689000.00 720000.00 747000.00 713000.00 674000.00 686000.00 586000.00 586000.00 879000.00 913000.00 357000.00 1110000.00 1170000.00 571000.00 574000.00 869000.00 917000.00 2-Thiophenesulfonamide 18100000.00 9320000.00 16700000.00 1370000.00 280000.00 10500000.00 11100000.00 283000.00 14300000.00 10200000.00 4040000.00 16000000.00 6140000.00 10200000.00 8410000.00 1890000.00 16300000.00 3-(2-Hydroxyphenyl)propanoate 47800.00 48100.00 57300.00 57000.00 66400.00 66300.00 76300.00 80400.00 76100.00 73700.00 75200.00 42800.00 2670000.00 68200.00 74900.00 2510000.00 53400.00 3,3'-Dimethylbisphenol A 409000.00 444000.00 1230000.00 985000.00 14200.00 136000.00 98600.00 70400.00 74600.00 1740000.00 63200.00 61300.00 2020000.00 2280000.00 1580000.00 1860000.00 3,4-Dihydroxyphenylethyleneglycol_1 14400.00 16000.00 687000.00 761000.00 900000.00 18200.00 780000.00 14000.00 1100000.00 1260000.00 1430000.00 948000.00 1000000.00 928000.00 989000.00 881000.00 884000.00 3,4-Dihydroxyphenylethyleneglycol_2 401000.00 14700.00 64400.00 254000.00 315000.00 200000.00 94400.00 204000.00 582000.00 598000.00 345000.00 527000.00 487000.00 291000.00 417000.00 391000.00 391000.00 3,4-Dihydroxyphenylethyleneglycol_3 59000.00 6820.00 121000.00 49700.00 8150.00 6130.00 133000.00 19200.00 15200.00 49700.00 51100.00 64400.00 16000.00 113000.00 40200.00 82700.00 42500.00 3,4-Methylenedioxymethamphetamine_1 1560000.00 1220000.00 1150000.00 1460000.00 56900.00 2870000.00 1700000.00 1580000.00 1170000.00 927000.00 3170000.00 59900.00 58700.00 59900.00 70900.00 2390000.00 2460000.00 3,4-Methylenedioxymethamphetamine_2 493000.00 467000.00 422000.00 457000.00 462000.00 476000.00 460000.00 440000.00 440000.00 451000.00 400000.00 450000.00 434000.00 474000.00 432000.00 439000.00 452000.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 15800.00 55800.00 29400.00 20500.00 107000.00 139000.00 2020000.00 2050000.00 495000.00 55200.00 235000.00 2790000.00 7180.00 831000.00 954000.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 545000.00 6010.00 22400.00 117000.00 101000.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3 62600.00 35000.00 180000.00 187000.00 11600.00 83800.00 86400.00 1060000.00 27900.00 77900.00 19700.00 20600.00 15900.00 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 1450000.00 92500000.00 77800000.00 1270000.00 1180000.00 1080000.00 1150000.00 71800000.00 100000000.00 97100000.00 57700000.00 1550000.00 92700000.00 1040000.00 66800000.00 79300000.00 83400000.00 3-Chloro-D-alanine_1 1190000.00 1230000.00 1030000.00 1010000.00 1320000.00 1210000.00 54200.00 2670000.00 113000.00 147000.00 1040000.00 53100.00 52200.00 983000.00 1070000.00 708000.00 689000.00 3-Chloro-D-alanine_2 94000.00 681000.00 1210000.00 798000.00 604000.00 1130000.00 608000.00 1510000.00 402000.00 706000.00 443000.00 15400.00 432000.00 713000.00 1640000.00 411000.00 512000.00 3-Chloro-D-alanine_3 1390000.00 477000.00 994000.00 1140000.00 211000.00 652000.00 9220.00 23300.00 890000.00 486000.00 433000.00 461000.00 8230.00 1030000.00 850000.00 504000.00 314000.00 3-Dehydroecdysone_1 28000.00 40000.00 14200.00 20000.00 12100.00 223000.00 258000.00 152000.00 73900.00 167000.00 131000.00 452000.00 3-Dehydroecdysone_2 30500.00 48200.00 1010000.00 81000.00 94100.00 963000.00 60200.00 3-Dehydroshikimate 6820.00 106000.00 125000.00 299000.00 60600.00 111000.00 305000.00 5770.00 442000.00 478000.00 67700.00 229000.00 30300.00 166000.00 97900.00 47900.00 77800.00 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1 15200000.00 16000000.00 6150000.00 21000.00 1440000.00 1670000.00 2430000.00 28600.00 357000000.00 321000000.00 167000000.00 26000000.00 26700000.00 185000000.00 215000000.00 5340000.00 4900000.00 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2 95300.00 101000.00 66700.00 49000.00 494000.00 394000.00 86000.00 59700.00 1480000.00 1430000.00 826000.00 107000.00 104000.00 998000.00 1050000.00 84600.00 82400.00 3-Hydroxyanthranilate_1 229000.00 193000.00 177000.00 223000.00 192000.00 199000.00 123000.00 214000.00 195000.00 131000.00 94800.00 200000.00 200000.00 195000.00 224000.00 173000.00 197000.00 3-Hydroxyanthranilate_2 25900.00 28800.00 14200.00 16300.00 14700.00 15600.00 22100.00 26500.00 12300.00 11200.00 8850.00 571000.00 13100.00 384000.00 10700.00 19300.00 18800.00 3-Hydroxy-L-glutamate 77700.00 67600.00 2340000.00 2740000.00 3650000.00 68700.00 2210000.00 2100000.00 65400.00 73600.00 2380000.00 112000.00 105000.00 61200.00 3070000.00 93600.00 83100.00 3-Ketosphingosine 478000.00 288000.00 705000.00 671000.00 48000.00 188000.00 212000.00 89400.00 461000.00 463000.00 1360000.00 403000.00 419000.00 267000.00 293000.00 184000.00 82400.00 3-Methyl-2-oxobutanoic acid 214000000.00 268000000.00 246000000.00 3590000.00 2630000.00 167000000.00 239000000.00 228000000.00 3330000.00 3610000.00 2930000.00 257000000.00 3770000.00 3630000.00 234000000.00 223000000.00 209000000.00 3-Methyleneoxindole_1 6870000.00 6990000.00 7560000.00 7320000.00 6820000.00 7100000.00 5780000.00 5890000.00 8910000.00 9700000.00 3850000.00 11400000.00 11300000.00 19600.00 17400.00 9080000.00 8880000.00 3-Methyleneoxindole_2 429000.00 340000.00 716000.00 705000.00 111000.00 34300.00 20300.00 67500.00 14800.00 14000.00 22100.00 485000.00 76400.00 429000.00 198000.00 31000.00 176000.00 3-Methyleneoxindole_3 131000.00 132000.00 171000.00 163000.00 100000.00 102000.00 149000.00 148000.00 128000.00 132000.00 791000.00 148000.00 145000.00 88300.00 82400.00 129000.00 128000.00 3-Methylguanine_1 7760000.00 885000.00 10300000.00 190000.00 4360000.00 8510000.00 5410000.00 3960000.00 4510000.00 4830000.00 7310000.00 249000.00 10400000.00 4040000.00 3240000.00 206000.00 3510000.00 3-Methylguanine_2 33200.00 1660000.00 1240000.00 1400000.00 1550000.00 1430000.00 1840000.00 2010000.00 1640000.00 1540000.00 1110000.00 24000.00 1260000.00 1270000.00 1160000.00 21100.00 1200000.00 3-O-alpha-Mycarosylerythronolide B 1500000.00 1000000.00 663000.00 710000.00 42300.00 70800.00 290000.00 289000.00 100000.00 4680000.00 4140000.00 59600.00 2160000.00 2440000.00 1000000.00 1160000.00 3-Sulfocatechol 2170000.00 2630000.00 2240000.00 2110000.00 28100.00 3520000.00 1660000.00 2330000.00 2080000.00 2720000.00 3000000.00 7100000.00 5360000.00 2380000.00 2290000.00 6560000.00 5310000.00 3-Sulfomuconate 1940000.00 2130000.00 915000.00 1160000.00 997000.00 1790000.00 1910000.00 1690000.00 2800000.00 59200.00 1030000.00 1610000.00 1200000.00 2280000.00 1280000.00 2030000.00 2120000.00 3-Sulfopyruvate 8400.00 413000.00 185000.00 179000.00 120000.00 234000.00 84000.00 186000.00 173000.00 34600.00 16200.00 228000.00 56700.00 4710.00 97200.00 3-tert-Butyl-5-methylcatechol_1 357000.00 397000.00 235000.00 540000.00 327000.00 227000.00 364000.00 479000.00 473000.00 8370.00 15800.00 331000.00 302000.00 714000.00 707000.00 78100.00 121000.00 3-tert-Butyl-5-methylcatechol_2 47500.00 8560.00 29500.00 17500.00 7410.00 25100.00 5510.00 2300000.00 41800.00 1510000.00 40800.00 88800.00 32100.00 1780000.00 24300.00 35600.00 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 2980000.00 51200.00 3340000.00 2820000.00 53200.00 53100.00 50000.00 51600.00 60100.00 58500.00 56100.00 3880000.00 3410000.00 3700000.00 59800.00 55100.00 58600.00 4-Acetamidobutanoate_1 3560000.00 3740000.00 5980000.00 113000.00 4840000.00 4120000.00 121000.00 133000.00 4770000.00 4470000.00 2460000.00 3800000.00 4440000.00 4320000.00 5640000.00 5660000.00 5510000.00 4-Acetamidobutanoate_2 3590000.00 3720000.00 2380000.00 2150000.00 1710000.00 1820000.00 62200.00 49600.00 1500000.00 2710000.00 3940000.00 2030000.00 1990000.00 742000.00 3840000.00 5200000.00 4970000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_1 2010000.00 1410000.00 747000.00 1090000.00 1240000.00 310000.00 1120000.00 997000.00 105000.00 98400.00 3140000.00 96600.00 103000.00 2050000.00 1860000.00 1720000.00 1430000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_2 1700000.00 38800.00 1180000.00 1110000.00 487000.00 30400.00 654000.00 618000.00 114000.00 116000.00 3140000.00 86000.00 86800.00 2980000.00 1860000.00 871000.00 1910000.00 4-Amino-5-hydroxymethyl-2-methylpyrimidine 1070000.00 1090000.00 1830000.00 1870000.00 1810000.00 1710000.00 740000.00 968000.00 1950000.00 1780000.00 2040000.00 1470000.00 1460000.00 1180000.00 1430000.00 2130000.00 2240000.00 4-Aminobiphenyl 302000.00 317000.00 360000.00 321000.00 351000.00 333000.00 280000.00 363000.00 320000.00 274000.00 305000.00 276000.00 333000.00 281000.00 305000.00 283000.00 357000.00 4-Aminobutanoate 193000.00 201000.00 228000.00 241000.00 160000.00 157000.00 173000.00 162000.00 168000.00 184000.00 123000.00 212000.00 198000.00 147000.00 148000.00 184000.00 164000.00 4-Cumylphenol 129000.00 283000.00 24000.00 35000.00 214000.00 96400.00 63600.00 36900.00 554000.00 78400.00 3850.00 10900.00 17200.00 4-Dodecylphenol_1 107000.00 87700.00 3590000.00 4510000.00 474000.00 407000.00 2560000.00 2160000.00 784000.00 771000.00 544000.00 97400.00 89100.00 501000.00 437000.00 2710000.00 3150000.00 4-Dodecylphenol_2 25700.00 19600.00 435000.00 368000.00 136000.00 99800.00 178000.00 128000.00 33900.00 1550000.00 180000.00 64600.00 56200.00 20700.00 15400.00 488000.00 531000.00 4-Fluorocyclohexadiene-cis,cis-1,2-diol_1 122000.00 122000.00 8280000.00 131000.00 122000.00 7470000.00 120000.00 123000.00 139000.00 135000.00 144000.00 165000.00 161000.00 110000.00 114000.00 140000.00 141000.00 4-Fluorocyclohexadiene-cis,cis-1,2-diol_2 172000.00 179000.00 70900.00 66200.00 126000.00 120000.00 74300.00 76600.00 141000.00 129000.00 2250000.00 98300.00 101000.00 74000.00 85000.00 148000.00 149000.00 4-Guanidinobutanal_1 465000.00 449000.00 515000.00 556000.00 720000.00 778000.00 512000.00 470000.00 1390000.00 1480000.00 17000.00 37400.00 40000.00 737000.00 758000.00 71000.00 66700.00 4-Guanidinobutanal_2 774000.00 1250000.00 104000.00 1540000.00 35100.00 39100.00 17700.00 94100.00 68700.00 26900.00 4-Guanidinobutanoate_1 1070000.00 1010000.00 826000.00 808000.00 17100.00 871000.00 27700.00 1770000.00 495000.00 436000.00 249000.00 687000.00 815000.00 744000.00 769000.00 1020000.00 1010000.00 4-Guanidinobutanoate_2 117000.00 119000.00 311000.00 316000.00 180000.00 174000.00 206000.00 204000.00 243000.00 256000.00 166000.00 278000.00 275000.00 200000.00 186000.00 186000.00 182000.00 4-Hydroxy-3-nitrosobenzamide 878000.00 992000.00 215000.00 126000.00 163000.00 156000.00 629000.00 714000.00 55800.00 54700.00 131000.00 631000.00 627000.00 34100.00 38800.00 559000.00 635000.00 4-Hydroxy-4-methylglutamate 628000.00 789000.00 1100000.00 808000.00 2170000.00 40800.00 775000.00 729000.00 87300.00 95000.00 1500000.00 44700.00 41900.00 44600.00 42300.00 97000.00 90300.00 4-Hydroxybutanoic acid_1 6690000.00 6170000.00 3660000.00 3620000.00 3190000.00 3200000.00 5900000.00 6370000.00 19800000.00 18500000.00 2450000.00 5470000.00 5590000.00 11400000.00 10600000.00 5370000.00 5110000.00 4-Hydroxybutanoic acid_2 627000.00 9270.00 8250.00 9100.00 567000.00 10800.00 10100.00 9020.00 242000.00 361000.00 654000.00 4650.00 257000.00 220000.00 236000.00 13200.00 10300.00 4-Hydroxyphenylacetate 265000.00 262000.00 254000.00 252000.00 257000.00 262000.00 257000.00 275000.00 267000.00 260000.00 252000.00 262000.00 282000.00 258000.00 270000.00 254000.00 259000.00 4-Nitrophenol 1350000.00 22800.00 22300.00 22800.00 20600.00 21700.00 15600.00 13500.00 12500.00 13100.00 7210.00 23300.00 24000.00 10900.00 10600.00 25700.00 28600.00 4-Oxocyclohexanecarboxylate 265000.00 172000.00 194000.00 150000.00 75200.00 142000.00 463000.00 479000.00 197000.00 4900.00 83300.00 27200.00 104000.00 85200.00 197000.00 127000.00 258000.00 4-Oxoproline_1 2330000.00 2350000.00 2290000.00 2310000.00 2220000.00 2320000.00 2240000.00 2180000.00 4050000.00 4250000.00 4970000.00 3710000.00 3550000.00 3640000.00 3550000.00 3250000.00 3260000.00 4-Oxoproline_2 682000.00 529000.00 419000.00 314000.00 406000.00 384000.00 382000.00 359000.00 785000.00 847000.00 579000.00 724000.00 836000.00 708000.00 577000.00 680000.00 680000.00 4-Phenethylphenol_1 73900.00 65500.00 74900.00 71700.00 75000.00 73900.00 77200.00 4550000.00 83800.00 82400.00 70500.00 85400.00 85600.00 71100.00 72900.00 75300.00 76100.00 4-Phenethylphenol_2 32200.00 16300.00 144000.00 27300.00 99600.00 107000.00 8880.00 62600.00 128000.00 207000.00 232000.00 223000.00 267000.00 55700.00 36300.00 45900.00 80500.00 4-Prenylresveratrol 121000.00 127000.00 104000.00 111000.00 1540000.00 1410000.00 4650000.00 120000.00 105000.00 134000.00 2860000.00 1790000.00 4250000.00 123000.00 140000.00 130000.00 140000.00 4-Pyridoxate 922000.00 1090000.00 1560000.00 1800000.00 1210000.00 1360000.00 27900.00 1380000.00 520000.00 493000.00 691000.00 514000.00 556000.00 332000.00 400000.00 660000.00 510000.00 4-Vinylcyclohexene 766000.00 1420000.00 1010000.00 551000.00 959000.00 613000.00 848000.00 1670000.00 310000.00 118000.00 774000.00 1100000.00 1660000.00 154000.00 513000.00 996000.00 1750000.00 5-(2-Hydroxyethyl)-4-methylthiazole 275000.00 364000.00 1390000.00 1590000.00 1210000.00 19000.00 1190000.00 1290000.00 31000.00 13400.00 563000.00 39100.00 26200.00 12100.00 32200.00 132000.00 148000.00 5,6-Dihydrothymine_1 43000.00 2840000.00 1590000.00 43900.00 33100.00 40200.00 1740000.00 2090000.00 2640000.00 1870000.00 40100.00 50300.00 2690000.00 42400.00 2310000.00 2830000.00 2640000.00 5,6-Dihydrothymine_2 24400.00 25600.00 1360000.00 1130000.00 1560000.00 1770000.00 1960000.00 1670000.00 1730000.00 1790000.00 293000.00 1190000.00 1410000.00 1670000.00 1560000.00 1030000.00 872000.00 5,6-Dihydrouracil 308000.00 316000.00 293000.00 278000.00 291000.00 290000.00 436000.00 408000.00 244000.00 242000.00 122000.00 312000.00 317000.00 173000.00 165000.00 243000.00 252000.00 5-Acetamidopentanoate_1 6420000.00 12900.00 5350000.00 5340000.00 3790000.00 3530000.00 6680000.00 6810000.00 5430000.00 15500.00 1280000.00 15300.00 16200.00 5510000.00 13900.00 6560000.00 8500.00 5-Acetamidopentanoate_2 2940000.00 2870000.00 5940.00 5800000.00 4480000.00 4320000.00 4550000.00 4370000.00 4400.00 2370000.00 1030000.00 3020000.00 2790000.00 1740000.00 1840000.00 3140000.00 3540000.00 5-Acetamidopentanoate_3 272000.00 5510.00 4350.00 97400.00 193000.00 151000.00 324000.00 7380.00 297000.00 252000.00 128000.00 303000.00 261000.00 288000.00 6180.00 232000.00 264000.00 5alpha-Androstan-17beta-ol propionate 566000.00 285000.00 242000.00 376000.00 23100.00 12600.00 209000.00 81100.00 101000.00 95000.00 1380000.00 143000.00 398000.00 4040000.00 3670000.00 148000.00 101000.00 5-Aminolevulinate_1 4200000.00 69600.00 2700000.00 3430000.00 1700000.00 3210000.00 70700.00 2280000.00 3640000.00 3920000.00 3320000.00 4070000.00 4120000.00 80200.00 81100.00 3040000.00 1600000.00 5-Aminolevulinate_2 47800.00 2830000.00 28300.00 1790000.00 781000.00 2280000.00 2090000.00 1460000.00 2440000.00 2760000.00 1550000.00 2560000.00 2360000.00 1710000.00 32000.00 2180000.00 2100000.00 5-exo-Hydroxy-1,2-campholide 1500000.00 1670000.00 964000.00 930000.00 1570000.00 1600000.00 1310000.00 1440000.00 1510000.00 1440000.00 1770000.00 1710000.00 1890000.00 1530000.00 1680000.00 1650000.00 1840000.00 5-Guanidino-2-oxopentanoate 1090000.00 1210000.00 2020000.00 34600.00 1770000.00 1930000.00 859000.00 680000.00 137000.00 222000.00 598000.00 553000.00 542000.00 30800.00 111000.00 1320000.00 1330000.00 5-Hydroxyindoleacetate_1 15900.00 18600.00 46900.00 45100.00 75900.00 82400.00 52000.00 55100.00 13700.00 1640000.00 2380000.00 3430000.00 3180000.00 1040000.00 998000.00 3830000.00 3620000.00 5-Hydroxyindoleacetate_2 36600.00 39600.00 27100.00 28700.00 43800.00 42500.00 63500.00 59400.00 36700.00 1640000.00 32900.00 56500.00 60100.00 1040000.00 998000.00 66100.00 67100.00 5-Hydroxy-L-tryptophan_1 2090000.00 2000000.00 1620000.00 1490000.00 1070000.00 1240000.00 273000.00 1010000.00 74200.00 72700.00 924000.00 122000.00 122000.00 1990000.00 2050000.00 2750000.00 2980000.00 5-Hydroxy-L-tryptophan_2 476000.00 639000.00 872000.00 950000.00 677000.00 775000.00 372000.00 490000.00 29100.00 30500.00 429000.00 37800.00 39800.00 816000.00 1060000.00 1020000.00 1060000.00 5-Hydroxy-L-tryptophan_3 370000.00 372000.00 543000.00 535000.00 368000.00 451000.00 392000.00 403000.00 1820000.00 932000.00 439000.00 34500.00 1030000.00 659000.00 703000.00 602000.00 918000.00 5-Hydroxypentanoate 169000.00 172000.00 211000.00 200000.00 260000.00 251000.00 484000.00 498000.00 279000.00 279000.00 317000.00 183000.00 184000.00 356000.00 356000.00 63400.00 60900.00 5-L-Glutamyl-taurine 403000.00 390000.00 1250000.00 1270000.00 1190000.00 1180000.00 402000.00 343000.00 169000.00 160000.00 304000.00 1870000.00 1790000.00 181000.00 201000.00 370000.00 623000.00 5-Methylthiopentanaldoxime 92000.00 84000.00 48000.00 42400.00 68000.00 60100.00 55600.00 52300.00 108000.00 121000.00 75200.00 111000.00 105000.00 94200.00 88300.00 90500.00 94700.00 5-Nitro-ortho-anisidine 1300000.00 1380000.00 742000.00 680000.00 846000.00 747000.00 685000.00 716000.00 1650000.00 1700000.00 1090000.00 1550000.00 1720000.00 1170000.00 1250000.00 1240000.00 1330000.00 5-N-Methyloxaluric acid 712000.00 588000.00 480000.00 601000.00 628000.00 614000.00 683000.00 625000.00 1050000.00 1370000.00 899000.00 1190000.00 1020000.00 1590000.00 1120000.00 24900.00 18200.00 5-O-Methyl-myo-inositol 38300.00 41700.00 58400.00 3280000.00 2000000.00 1950000.00 1160000.00 1290000.00 750000.00 656000.00 385000.00 454000.00 403000.00 254000.00 273000.00 615000.00 756000.00 5-Sulfosalicylate_1 53800.00 226000.00 303000.00 309000.00 306000.00 479000.00 164000.00 170000.00 210000.00 527000.00 538000.00 253000.00 159000.00 119000.00 252000.00 27100.00 4140.00 5-Sulfosalicylate_2 82300.00 88200.00 1830000.00 1830000.00 1770000.00 1710000.00 82500.00 65800.00 207000.00 266000.00 1600000.00 78900.00 76700.00 168000.00 159000.00 70700.00 68700.00 5-Sulfosalicylate_3 27200.00 21200.00 2350000.00 2520000.00 807000.00 1740000.00 29900.00 23800.00 1200000.00 1450000.00 2410000.00 23500.00 22200.00 689000.00 514000.00 23800.00 17000.00 5-Ureido-4-imidazole carboxylate_1 142000.00 140000.00 150000.00 156000.00 104000.00 106000.00 86600.00 80600.00 75800.00 82300.00 38200.00 154000.00 145000.00 53300.00 45800.00 157000.00 130000.00 5-Ureido-4-imidazole carboxylate_2 38300.00 44100.00 47600.00 46300.00 1020000.00 17900.00 99800.00 103000.00 1950000.00 33200.00 182000.00 672000.00 1880000.00 27200.00 27700.00 767000.00 27000.00 6,8-Dimethyl-6,7,8,9-tetradehydroergoline 1290000.00 1350000.00 426000.00 314000.00 158000.00 74000.00 51000.00 254000.00 2060000.00 2220000.00 189000.00 85700.00 66600.00 1340000.00 1060000.00 571000.00 632000.00 6,8-Dimethyl-6,7-didehydroergoline_1 192000.00 136000.00 36300.00 12100.00 12300.00 14200.00 8850.00 9690.00 475000.00 441000.00 1370000.00 425000.00 680000.00 366000.00 406000.00 177000.00 59300.00 6,8-Dimethyl-6,7-didehydroergoline_2 8590.00 345000.00 20200.00 17300.00 12500.00 359000.00 780000.00 10800.00 7,8-Diaminononanoate 24000000.00 426000.00 29000000.00 25100000.00 744000.00 619000.00 255000.00 16300000.00 728000.00 724000.00 43600000.00 680000.00 718000.00 31400000.00 35700000.00 677000.00 766000.00 7-Chloroemodin 46300.00 3040000.00 58900.00 52600.00 3150000.00 51800.00 46800.00 2670000.00 61800.00 72000.00 1580000.00 85000.00 78500.00 47200.00 2400000.00 4530000.00 66000.00 8-Deoxylactucin 1740000.00 2460000.00 3740000.00 3600000.00 2010000.00 2200000.00 2640000.00 2400000.00 7940.00 1810000.00 1200000.00 64600.00 19100.00 71800.00 79600.00 9,12,13-TriHOME_1 1200000.00 1190000.00 1090000.00 916000.00 737000.00 1120000.00 1220000.00 1130000.00 68900.00 66900.00 63100.00 1520000.00 1370000.00 64900.00 67300.00 1270000.00 1180000.00 9,12,13-TriHOME_2 1340000.00 1370000.00 1140000.00 1060000.00 1010000.00 1040000.00 948000.00 884000.00 59900.00 55300.00 58300.00 2140000.00 1960000.00 64700.00 70700.00 1160000.00 1020000.00 Abacavir 89400.00 5690000.00 1620000.00 1570000.00 354000.00 352000.00 57200.00 53000.00 356000.00 357000.00 709000.00 533000.00 502000.00 2010000.00 1850000.00 486000.00 459000.00 Abietate_1 1250000.00 106000.00 811000.00 3410000.00 220000.00 4640000.00 4430000.00 549000.00 2830000.00 133000000.00 398000000.00 390000.00 1970000.00 10800000.00 2440000.00 2120000.00 84600.00 Abietate_2 6750.00 614000.00 153000.00 1160000.00 32400.00 155000.00 826000.00 117000.00 1370000.00 20000000.00 15300000.00 2020000.00 280000.00 15400000.00 3230000.00 1230000.00 463000.00 Acutumidine 77400.00 77700.00 1160000.00 1260000.00 511000.00 635000.00 12700.00 58900.00 61600.00 35000.00 67900.00 Agroclavine_1 1540000.00 1240000.00 370000.00 649000.00 120000.00 105000.00 78600.00 69700.00 109000.00 99800.00 125000.00 4330000.00 592000.00 1820000.00 991000.00 600000.00 Agroclavine_2 29900.00 79700.00 8910.00 47600.00 8090.00 13100.00 8550.00 24000.00 23600.00 312000.00 125000.00 59900.00 31300.00 36900.00 33500.00 Alantolactone_1 42800.00 7920.00 14100.00 36300.00 25900.00 12900.00 227000.00 493000.00 70300.00 17500.00 308000.00 13500.00 34300.00 27000.00 Alantolactone_2 17100.00 13300.00 35200.00 19400.00 11600.00 11700.00 21100.00 133000.00 116000.00 11500.00 33200.00 92400.00 88900.00 5630.00 23600.00 Albafuran A 188000.00 588000.00 548000.00 663000.00 163000.00 24000.00 447000.00 570000.00 477000.00 720000.00 12500.00 31500.00 2090000.00 164000.00 172000.00 2570000.00 2560000.00 Allantoate 1970000.00 2020000.00 658000.00 1090000.00 982000.00 683000.00 616000.00 871000.00 2710000.00 2520000.00 722000.00 65500.00 67900.00 1190000.00 1930000.00 293000.00 1600000.00 Allantoin 395000.00 379000.00 781000.00 832000.00 365000.00 398000.00 867000.00 784000.00 318000.00 344000.00 531000.00 308000.00 295000.00 270000.00 244000.00 228000.00 230000.00 Allidochlor 4090000.00 13800.00 6510000.00 7190000.00 7310000.00 7810000.00 7460000.00 6790000.00 2690000.00 2410000.00 3180000.00 4900000.00 4890000.00 4170000.00 4950000.00 6660000.00 6960000.00 alpha-Ergocryptine 594000.00 502000.00 95600.00 340000.00 13200.00 63700.00 211000.00 434000.00 1150000.00 23400.00 26400.00 795000.00 226000.00 206000.00 184000.00 368000.00 alpha-Erythroidine 1920000.00 1440000.00 1510000.00 1480000.00 405000.00 190000.00 821000.00 1290000.00 1080000.00 1330000.00 188000.00 61700.00 67600.00 734000.00 678000.00 2080000.00 2380000.00 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol 19700.00 19700.00 14000.00 14400.00 32800.00 86200.00 273000.00 900000.00 27200.00 584000.00 15400.00 1080000.00 30100.00 22600.00 387000.00 22200.00 22400.00 alpha-Ionone_1 12700.00 47300.00 52000.00 80200.00 8930.00 11700.00 11400.00 41100.00 131000.00 110000.00 35100.00 56700.00 24300.00 22400.00 60900.00 31500.00 21800.00 alpha-Ionone_2 35000.00 19300.00 19600.00 7120.00 9410.00 8410.00 11100.00 16900.00 215000.00 1160000.00 151000.00 74100.00 70000.00 52400.00 16700.00 32800.00 alpha-Ionone_3 32900.00 116000.00 50200.00 48800.00 21000.00 9640.00 25900.00 31300.00 23500.00 23400.00 376000.00 97700.00 88800.00 16300.00 16200.00 38000.00 21900.00 alpha-Methylstyrene_1 1620000.00 1590000.00 1790000.00 1830000.00 174000.00 169000.00 4450000.00 67600.00 183000.00 197000.00 259000.00 2430000.00 2470000.00 1060000.00 1140000.00 2240000.00 2160000.00 alpha-Methylstyrene_2 747000.00 746000.00 766000.00 962000.00 38100.00 2070000.00 1050000.00 19200.00 1580000.00 1650000.00 42500.00 767000.00 699000.00 1070000.00 1220000.00 280000.00 474000.00 alpha-Oxo-benzeneacetic acid 3540000.00 2040000.00 44700.00 2420000.00 1080000.00 447000.00 731000.00 1040000.00 962000.00 1330000.00 490000.00 2110000.00 1700000.00 550000.00 459000.00 1720000.00 1510000.00 alpha-Ribazole 528000.00 8780.00 390000.00 498000.00 182000.00 331000.00 389000.00 370000.00 31900.00 903000.00 500000.00 17100.00 18700.00 1660000.00 1400000.00 749000.00 17700.00 alpha-Santonin 158000.00 165000.00 28600.00 18800.00 6510.00 15600.00 11600.00 9200.00 307000.00 388000.00 6990.00 11400.00 8440.00 196000.00 113000.00 37800.00 139000.00 alpha-Sinensal_1 188000.00 201000.00 205000.00 221000.00 200000.00 227000.00 223000.00 233000.00 178000.00 182000.00 205000.00 195000.00 197000.00 193000.00 201000.00 193000.00 220000.00 alpha-Sinensal_2 1880000.00 1480000.00 1160000.00 662000.00 885000.00 92600.00 118000.00 39300.00 54100.00 62400.00 17200.00 1350000.00 127000.00 91300.00 553000.00 135000.00 46300.00 Aminoimidazole ribotide 9960000.00 10100000.00 21900000.00 20200000.00 16700000.00 16700000.00 18400000.00 420000.00 10100000.00 9720000.00 15800000.00 14000000.00 13000000.00 16400000.00 20700000.00 21500000.00 387000.00 Ammeline 4910000.00 5010000.00 3240000.00 3540000.00 5030000.00 4700000.00 12100.00 3850000.00 4980000.00 5540000.00 4600000.00 5920000.00 6230000.00 5970000.00 5410000.00 5180000.00 4860000.00 Angelicin 114000.00 79600.00 96000.00 77900.00 98300.00 110000.00 82100.00 103000.00 35400.00 110000.00 17400.00 72700.00 142000.00 36500.00 30900.00 84900.00 77600.00 Anthocyanin 408000.00 444000.00 38600.00 48900.00 1280000.00 1500000.00 785000.00 379000.00 46500.00 82000.00 610000.00 166000.00 75900.00 270000.00 237000.00 967000.00 1000000.00 Anthopleurine 173000.00 133000.00 179000.00 164000.00 313000.00 358000.00 159000.00 180000.00 1450000.00 1410000.00 106000.00 30100.00 66100.00 32900.00 174000.00 155000.00 Anthranilate 1330000.00 1310000.00 35700.00 33400.00 22100.00 1340000.00 29900.00 25500.00 41500.00 2830000.00 848000.00 27900.00 30800.00 39400.00 37100.00 18800.00 17900.00 Apigenin 13100.00 21000.00 233000.00 176000.00 158000.00 151000.00 71200.00 58900.00 158000.00 116000.00 38200.00 275000.00 133000.00 661000.00 543000.00 70200.00 88600.00 Arachidonate_1 11700000.00 10800000.00 12900000.00 14100000.00 1870000.00 2420000.00 13800000.00 12900000.00 298000000.00 333000000.00 256000000.00 21900000.00 23700000.00 324000000.00 188000000.00 19300000.00 5000000.00 Arachidonate_2 300000.00 150000.00 1560000.00 13000.00 290000.00 165000.00 1050000.00 977000.00 531000.00 1400000.00 1570000.00 139000.00 20300.00 979000.00 549000.00 49200.00 40900.00 Arginine 2810000.00 2900000.00 485000.00 243000.00 1620000.00 1300000.00 58700.00 47300.00 49500.00 3070000.00 292000.00 196000.00 209000.00 1150000.00 1290000.00 454000.00 512000.00 Arnebinol 109000.00 77600.00 73000.00 19700.00 7680.00 6590.00 14300.00 21700.00 20900.00 18400.00 1020000.00 60700.00 105000.00 20400.00 21500.00 31000.00 37700.00 Aromatic aldehyde_1 2460000.00 2050000.00 2600000.00 44000.00 38000.00 2470000.00 2330000.00 37600.00 42000.00 44900.00 3260000.00 48400.00 3190000.00 38500.00 36900.00 43500.00 43800.00 Aromatic aldehyde_2 24800.00 1440000.00 25200.00 1260000.00 33500.00 34500.00 1250000.00 30000.00 39500.00 1570000.00 23400.00 42200.00 31800.00 26800.00 27500.00 1920000.00 24100.00 Aspartame_1 2680000.00 49400.00 521000.00 1560000.00 33900.00 1210000.00 153000.00 970000.00 769000.00 3200000.00 532000.00 1450000.00 517000.00 576000.00 40500.00 317000.00 2100000.00 Aspartame_2 75000.00 274000.00 17700.00 669000.00 710000.00 270000.00 224000.00 531000.00 430000.00 Bakkenolide A_1 80600.00 92000.00 213000.00 38900.00 19800.00 37400.00 211000.00 94200.00 6040000.00 5620000.00 4290000.00 427000.00 350000.00 4580000.00 2800.00 102000.00 172000.00 Bakkenolide A_2 101000.00 145000.00 133000.00 103000.00 47100.00 84300.00 72000.00 82000.00 6840.00 332000.00 195000.00 194000.00 33500.00 5160.00 288000.00 58300.00 77000.00 Bakkenolide A_3 64600.00 68100.00 71000.00 66900.00 67900.00 61800.00 66400.00 68900.00 70900.00 65600.00 68500.00 65100.00 63500.00 65000.00 76000.00 64300.00 74600.00 Beclomethasone 20200.00 49800.00 5840.00 68300.00 22400.00 28900.00 1170000.00 2920000.00 517000.00 57200.00 803000.00 15400.00 15100.00 682000.00 466000.00 355000.00 901000.00 Bentazone-sodium 36600.00 1960000.00 29100.00 945000.00 1090000.00 34000.00 62700.00 Benz[a]acridine_1 141000.00 146000.00 203000.00 232000.00 559000.00 597000.00 232000.00 200000.00 43300.00 2850000.00 498000.00 66900.00 63500.00 74100.00 72700.00 254000.00 245000.00 Benz[a]acridine_2 8390.00 26400.00 27600.00 Benz[a]acridine_3 6370.00 420000.00 Benzimidazole 628000.00 248000.00 14600.00 645000.00 256000.00 45700.00 373000.00 143000.00 527000.00 493000.00 257000.00 234000.00 471000.00 349000.00 449000.00 137000.00 125000.00 Benzoate 12000000.00 181000.00 198000.00 200000.00 174000.00 192000.00 162000.00 150000.00 238000.00 208000.00 181000.00 14500000.00 14500000.00 205000.00 207000.00 244000.00 229000.00 Benzofuran 601000.00 13900.00 67700.00 39800.00 211000.00 445000.00 79300.00 251000.00 605000.00 520000.00 574000.00 365000.00 205000.00 13900.00 665000.00 412000.00 10500.00 Benzotrichloride 3880000.00 3910000.00 2630000.00 2460000.00 2550000.00 2570000.00 4120000.00 3630000.00 5450000.00 6140000.00 2550000.00 4000000.00 3950000.00 6170000.00 4570000.00 3660000.00 3480000.00 Benzoyl phosphate 727000.00 633000.00 293000.00 235000.00 102000.00 211000.00 717000.00 724000.00 34200.00 27600.00 76600.00 563000.00 664000.00 27900.00 1730000.00 420000.00 388000.00 Benzyl 2-methyl-3-oxobutanoate 80100.00 4800000.00 87500.00 83400.00 75400.00 79100.00 59800.00 59600.00 109000.00 106000.00 1930000.00 138000.00 137000.00 3610000.00 54700.00 5430000.00 105000.00 Benzyl nicotinate 132000.00 23100.00 31500.00 50300.00 51600.00 1450000.00 170000.00 390000.00 1670000.00 1840000.00 46300.00 23400.00 beta-Carboline 312000.00 347000.00 262000.00 288000.00 168000.00 228000.00 140000.00 239000.00 31100.00 1590000.00 63200.00 793000.00 950000.00 990000.00 1240000.00 428000.00 466000.00 Betamethasone 634000.00 587000.00 524000.00 537000.00 404000.00 592000.00 591000.00 574000.00 689000.00 912000.00 337000.00 1210000.00 1070000.00 1060000.00 1080000.00 48300.00 46400.00 Biochanin A 12800.00 13700.00 13400.00 25000.00 8370.00 9760.00 2130000.00 1830000.00 71200.00 12300.00 18900.00 402000.00 2510000.00 14200.00 12100.00 Biotin 1040000.00 959000.00 1710000.00 1700000.00 37700.00 36200.00 1240000.00 1160000.00 745000.00 767000.00 91400.00 102000.00 58300.00 1190000.00 1240000.00 38600.00 73000.00 Biotin sulfoxide 20700000.00 19100000.00 858000.00 662000.00 1850000.00 1850000.00 Bis(chloromethyl) ether 27500000.00 23500000.00 26100000.00 446000.00 23100000.00 24700000.00 395000.00 26300000.00 22900000.00 20600000.00 25000000.00 24300000.00 18900000.00 454000.00 22100000.00 15000000.00 22800000.00 Bixin 3550000.00 3670000.00 2900000.00 2770000.00 699000.00 1240000.00 1890000.00 2450000.00 141000.00 121000.00 179000.00 3740000.00 4000000.00 114000.00 148000.00 1570000.00 3290000.00 Botrydial_1 2100000.00 768000.00 1940000.00 1990000.00 1880000.00 1990000.00 2100000.00 2000000.00 68900.00 69700.00 69100.00 39200.00 36700.00 70000.00 75500.00 1960000.00 1820000.00 Botrydial_2 161000.00 559000.00 185000.00 155000.00 264000.00 146000.00 110000.00 380000.00 1060000.00 128000.00 633000.00 71000.00 255000.00 37000.00 231000.00 110000.00 142000.00 Buclizine 328000.00 440000.00 23500.00 243000.00 744000.00 842000.00 452000.00 462000.00 33300.00 765000.00 359000.00 151000.00 490000.00 465000.00 1240000.00 61500.00 88400.00 Bufadienolide_1 119000.00 125000.00 44300.00 48900.00 196000.00 589000.00 953000.00 129000.00 9870000.00 2550000.00 1370000.00 210000.00 208000.00 1490000.00 2030000.00 2070000.00 362000.00 Bufadienolide_2 24300.00 9330.00 102000.00 26800.00 40900.00 23000.00 24100.00 390000.00 6820000.00 287000.00 129000.00 51800.00 209000.00 89200.00 215000.00 84000.00 146000.00 Buprenorphine_1 2280000.00 2530000.00 2270000.00 2280000.00 661000.00 693000.00 2340000.00 2340000.00 2960000.00 16700.00 3360000.00 9300.00 5670000.00 3100000.00 3780000.00 4020000.00 4110000.00 Buprenorphine_2 18000.00 12400.00 176000.00 175000.00 Buprenorphine_3 4400.00 313000.00 116000.00 79700.00 22800.00 28300.00 303000.00 664000.00 289000.00 193000.00 165000.00 155000.00 98000.00 100000.00 86300.00 Butabarbital_1 1420000.00 2370000.00 1500000.00 1300000.00 3880000.00 3910000.00 2520000.00 1720000.00 5390000.00 186000.00 258000.00 122000.00 123000.00 278000.00 274000.00 2570000.00 96500.00 Butabarbital_2 807000.00 433000.00 370000.00 325000.00 397000.00 680000.00 885000.00 851000.00 947000.00 875000.00 746000.00 13900.00 875000.00 10500.00 688000.00 622000.00 682000.00 Butabarbital_3 155000.00 179000.00 8250.00 39700.00 17000.00 39400.00 185000.00 206000.00 19900.00 10600.00 398000.00 209000.00 Calcidiol 428000.00 91500.00 66000.00 53500.00 11400.00 18800.00 12700.00 146000.00 205000.00 47300.00 23000.00 118000.00 21500.00 67900.00 55200.00 44600.00 Calcium glycerophosphate 1530000.00 1330000.00 2100000.00 42400.00 37900.00 2160000.00 1870000.00 887000.00 1100000.00 1640000.00 1250000.00 1400000.00 1420000.00 968000.00 658000.00 2290000.00 1820000.00 Calcium salicylate 3350000.00 488000.00 69500.00 3730000.00 253000.00 3820000.00 56600.00 63200.00 293000.00 1600000.00 2380000.00 2530000.00 47600.00 1800000.00 95000.00 43600.00 1640000.00 Calystegin B2 14500.00 23500.00 29100.00 25300.00 762000.00 808000.00 11100.00 11700.00 16200.00 55900.00 212000.00 10200.00 22100.00 13900.00 14700.00 12100.00 38400.00 Capillanol 202000.00 367000.00 348000.00 308000.00 342000.00 415000.00 355000.00 239000.00 9230.00 379000.00 287000.00 350000.00 413000.00 325000.00 400000.00 371000.00 402000.00 CCCP 2180000.00 2500000.00 59000.00 3160000.00 3830000.00 3410000.00 3060000.00 3090000.00 1230000.00 1300000.00 1870000.00 2230000.00 41200.00 1840000.00 1800000.00 36400.00 2530000.00 Cilastatin 11400.00 10400.00 20800.00 3960.00 80800.00 150000.00 598000.00 10500.00 19500.00 144000.00 97600.00 11600.00 9370.00 Cinnamaldehyde_1 100000.00 125000.00 12300.00 378000.00 101000.00 64000.00 1010000.00 20100.00 1020000.00 1110000.00 18400.00 12100.00 243000.00 187000.00 437000.00 491000.00 16300.00 Cinnamaldehyde_2 52600.00 101000.00 73600.00 40000.00 66600.00 42800.00 61300.00 116000.00 1040000.00 477000.00 48700.00 73100.00 117000.00 88900.00 2250000.00 69800.00 131000.00 Cinnamaldehyde_3 37500.00 40000.00 205000.00 7870.00 311000.00 286000.00 24500.00 42800.00 99500.00 109000.00 46100.00 177000.00 43300.00 91600.00 13700.00 52400.00 520000.00 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 187000.00 139000.00 3910.00 255000.00 94400.00 118000.00 3560.00 215000.00 10900.00 33100.00 24800.00 200000.00 285000.00 14800.00 20900.00 124000.00 121000.00 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2 5480.00 200000.00 49300.00 255000.00 94400.00 97200.00 64500.00 64500.00 10900.00 33100.00 24800.00 200000.00 285000.00 11800.00 20900.00 124000.00 126000.00 Clopyralid 3640000.00 51700.00 5070000.00 5430000.00 3530000.00 72900.00 1700000.00 2200000.00 1330000.00 1000000.00 285000.00 63400.00 3310000.00 1040000.00 2110000.00 71200.00 3170000.00 Corticosterone_1 84300.00 90400.00 1210000.00 160000.00 105000.00 991000.00 913000.00 3450000.00 103000.00 61100.00 223000.00 207000.00 12500.00 70000.00 451000.00 1270000.00 Corticosterone_2 11100.00 16400.00 21700.00 56900.00 55000.00 13800.00 45700.00 14700.00 13800.00 14600.00 149000.00 16700.00 Coumarin_1 228000.00 165000.00 352000.00 372000.00 251000.00 213000.00 103000.00 106000.00 233000.00 258000.00 156000.00 173000.00 65000.00 220000.00 306000.00 29300.00 180000.00 Coumarin_2 94100.00 159000.00 726000.00 717000.00 7190.00 373000.00 75100.00 105000.00 12300.00 58900.00 40200.00 13700.00 16000.00 141000.00 221000.00 34800.00 190000.00 Creatine 4300000.00 4680000.00 5320000.00 5170000.00 10900000.00 10500000.00 6280000.00 6030000.00 7060000.00 7430000.00 13900000.00 6230000.00 6230000.00 5210000.00 5250000.00 5030000.00 4940000.00 Creatine-D3 203000.00 220000.00 200000.00 193000.00 212000.00 225000.00 202000.00 180000.00 232000.00 255000.00 222000.00 282000.00 258000.00 261000.00 248000.00 250000.00 227000.00 Crotanecine_1 49100.00 50800.00 882000.00 853000.00 360000.00 348000.00 347000.00 349000.00 136000.00 147000.00 274000.00 745000.00 626000.00 166000.00 168000.00 424000.00 427000.00 Crotanecine_2 374000.00 11000.00 492000.00 653000.00 768000.00 449000.00 209000.00 230000.00 349000.00 100000.00 39900.00 98800.00 341000.00 123000.00 34500.00 112000.00 206000.00 Cryptopleurine 58600.00 328000.00 165000.00 85100.00 14300.00 14600.00 59100.00 19000.00 991000.00 162000.00 825000.00 338000.00 73400.00 325000.00 34000.00 40400.00 30400.00 Cucurbic acid_1 1500000.00 1870000.00 1970000.00 1540000.00 1710000.00 1600000.00 1150000.00 1810000.00 1280000.00 1020000.00 1450000.00 1380000.00 1670000.00 1190000.00 1530000.00 29400.00 34300.00 Cucurbic acid_2 1940000.00 1670000.00 849000.00 1910000.00 1180000.00 1630000.00 2270000.00 2680000.00 970000.00 692000.00 985000.00 1970000.00 666000.00 280000.00 441000.00 692000.00 3670000.00 Cyclohexane-1,3-dione_1 2350000.00 2370000.00 3340000.00 2890000.00 2850000.00 53300.00 1420000.00 3270000.00 1560000.00 1360000.00 538000.00 550000.00 1650000.00 152000.00 475000.00 1660000.00 215000.00 Cyclohexane-1,3-dione_2 195000.00 223000.00 212000.00 210000.00 203000.00 208000.00 137000.00 147000.00 260000.00 246000.00 225000.00 225000.00 247000.00 248000.00 257000.00 178000.00 196000.00 Cyclohexane-1,3-dione_3 6680000.00 122000.00 126000.00 137000.00 117000.00 130000.00 107000.00 105000.00 117000.00 136000.00 117000.00 150000.00 143000.00 122000.00 111000.00 127000.00 127000.00 Cyclohexylsulfamate 3690000.00 3760000.00 3730000.00 3960000.00 3580000.00 3620000.00 70400.00 3670000.00 4000000.00 4170000.00 58400.00 4250000.00 4360000.00 4090000.00 4050000.00 4280000.00 3760000.00 Cytidine 202000.00 204000.00 327000.00 335000.00 437000.00 434000.00 249000.00 237000.00 151000.00 155000.00 971000.00 1340000.00 1340000.00 237000.00 238000.00 1490000.00 1520000.00 Cytosine_1 1130000.00 911000.00 863000.00 933000.00 805000.00 1020000.00 724000.00 745000.00 560000.00 626000.00 728000.00 683000.00 624000.00 411000.00 468000.00 364000.00 590000.00 Cytosine_2 179000.00 171000.00 297000.00 293000.00 386000.00 393000.00 230000.00 211000.00 122000.00 142000.00 877000.00 1280000.00 1310000.00 224000.00 199000.00 1430000.00 1450000.00 Cytosine_3 183000.00 175000.00 106000.00 114000.00 199000.00 208000.00 134000.00 106000.00 77500.00 99800.00 170000.00 1410000.00 1450000.00 104000.00 96100.00 1420000.00 1480000.00 Deazaflavin 1080000.00 1700000.00 1100000.00 1220000.00 1760000.00 1720000.00 2080000.00 971000.00 76300.00 120000.00 2980000.00 111000.00 4970000.00 5420000.00 59100.00 148000.00 97000.00 Debromoaplysiatoxin 42300.00 41300.00 466000.00 42300.00 48900.00 Deethylatrazine 5890000.00 6240000.00 6450000.00 6240000.00 5920000.00 5760000.00 5030000.00 5160000.00 7560000.00 8000000.00 3110000.00 9680000.00 9890000.00 5000000.00 4920000.00 7640000.00 7870000.00 Dehydrospermidine 659000.00 769000.00 384000.00 592000.00 725000.00 1130000.00 174000.00 670000.00 127000.00 290000.00 533000.00 1530000.00 939000.00 529000.00 730000.00 672000.00 24200.00 Deisopropyldeethylatrazine 18300.00 26200.00 414000.00 157000.00 768000.00 671000.00 1670000.00 323000.00 317000.00 556000.00 468000.00 1310000.00 24200.00 457000.00 412000.00 591000.00 1280000.00 Dethiobiotin_1 54200.00 192000.00 201000.00 190000.00 109000.00 574000.00 231000.00 179000.00 2250000.00 51700.00 93100.00 510000.00 773000.00 1130000.00 966000.00 838000.00 781000.00 Dethiobiotin_2 389000.00 429000.00 475000.00 454000.00 513000.00 453000.00 406000.00 457000.00 511000.00 7900.00 384000.00 535000.00 502000.00 268000.00 367000.00 461000.00 486000.00 D-Galactose 6-sulfate 85200.00 111000.00 1910000.00 2970000.00 80500.00 75100.00 110000.00 103000.00 122000.00 139000.00 1330000.00 57900.00 60400.00 105000.00 120000.00 62400.00 69700.00 D-Glucarate 60800.00 65800.00 849000.00 939000.00 722000.00 399000.00 80800.00 1710000.00 59800.00 60300.00 759000.00 56400.00 56300.00 41300.00 41100.00 44900.00 42400.00 D-Glucose 86400.00 88200.00 96100.00 93000.00 64300.00 63600.00 45900.00 45000.00 43600.00 48800.00 1180000.00 90900.00 95100.00 1630000.00 1510000.00 90300.00 90400.00 Diacetylaminoazotoluene 624000.00 14700.00 289000.00 358000.00 9570.00 19400.00 492000.00 39700.00 605000.00 1620000.00 1080000.00 1420000.00 440000.00 484000.00 162000.00 862000.00 83500.00 Dienestrol 79100.00 83400.00 48700.00 50400.00 810000.00 365000.00 52100.00 46900.00 105000.00 100000.00 84700.00 82600.00 81000.00 93000.00 94900.00 71300.00 69900.00 Diethyl sulfate 169000.00 339000.00 315000.00 38100.00 79500.00 298000.00 104000.00 213000.00 51800.00 336000.00 38400.00 342000.00 487000.00 25000.00 1090000.00 178000.00 385000.00 Diethylene glycol_1 3880.00 217000.00 144000.00 201000.00 182000.00 171000.00 86400.00 210000.00 212000.00 137000.00 18300.00 212000.00 205000.00 158000.00 160000.00 162000.00 68700.00 Diethylene glycol_2 146000.00 140000.00 81600.00 84100.00 139000.00 149000.00 117000.00 122000.00 146000.00 150000.00 185000.00 172000.00 169000.00 159000.00 149000.00 160000.00 159000.00 Diethylpropion 495000.00 284000.00 1600000.00 1760000.00 2050000.00 2080000.00 723000.00 806000.00 1210000.00 1620000.00 46800.00 1520000.00 1490000.00 1600000.00 1210000.00 1540000.00 1560000.00 Difenpiramide_1 2540000.00 667000.00 1550000.00 2490000.00 434000.00 859000.00 1540000.00 1480000.00 929000.00 2200000.00 1330000.00 1400000.00 2620000.00 2260000.00 1990000.00 53500.00 273000.00 Difenpiramide_2 4200000.00 1050000.00 302000.00 529000.00 2270000.00 2540000.00 482000.00 12800000.00 416000.00 5160000.00 8230000.00 475000.00 503000.00 Dihydro-4,4-dimethyl-2,3-furandione_1 349000.00 1310000.00 2320000.00 1350000.00 95300.00 86900.00 1720000.00 1910000.00 71200.00 72000.00 190000.00 1200000.00 592000.00 2850000.00 2790000.00 226000.00 1270000.00 Dihydro-4,4-dimethyl-2,3-furandione_2 687000.00 551000.00 470000.00 458000.00 388000.00 403000.00 479000.00 608000.00 548000.00 601000.00 451000.00 623000.00 610000.00 531000.00 518000.00 654000.00 602000.00 Dihydro-4,4-dimethyl-2,3-furandione_3 8540000.00 151000.00 146000.00 127000.00 144000.00 132000.00 142000.00 7120000.00 135000.00 159000.00 81500.00 178000.00 187000.00 131000.00 108000.00 7680000.00 7170000.00 Dimepiperate_1 22100.00 825000.00 1480000.00 1470000.00 843000.00 708000.00 770000.00 959000.00 1180000.00 68900.00 34700.00 1190000.00 1040000.00 1540000.00 1560000.00 1370000.00 1510000.00 Dimepiperate_2 28600.00 116000.00 165000.00 15700.00 18000.00 108000.00 1280000.00 1290000.00 47800.00 1020000.00 921000.00 358000.00 362000.00 50900.00 153000.00 Dimethisterone 27100.00 14500.00 12400.00 16200.00 30000.00 83800.00 74500.00 112000.00 105000.00 33600.00 64000.00 69200.00 Dinitrochlorobenzene_1 7430000.00 10800000.00 8010000.00 8170000.00 393000.00 396000.00 12200000.00 10500000.00 5410000.00 774000.00 6190000.00 696000.00 8850000.00 17800000.00 1490000.00 7620000.00 8660000.00 Dinitrochlorobenzene_2 154000.00 216000.00 482000.00 471000.00 214000.00 298000.00 200000.00 161000.00 79200.00 81700.00 6180.00 164000.00 60600.00 26700.00 25700.00 6310.00 258000.00 Diosgenin_1 61500.00 75300.00 12500.00 121000.00 2390000.00 545000.00 105000.00 86300.00 654000.00 2510000.00 Diosgenin_2 28600.00 83900.00 47400.00 46100.00 766000.00 213000.00 129000.00 291000.00 1350000.00 D-Lysopine_1 45200.00 47500.00 148000.00 149000.00 77400.00 74800.00 122000.00 113000.00 118000.00 120000.00 194000.00 156000.00 159000.00 44900.00 46400.00 125000.00 139000.00 D-Lysopine_2 86000.00 14900.00 90600.00 128000.00 17100.00 17100.00 12700.00 388000.00 19800.00 22700.00 31300.00 757000.00 18200.00 16200.00 23400.00 Dobutamine 1180000.00 1190000.00 980000.00 1030000.00 283000.00 290000.00 1370000.00 1180000.00 1570000.00 1540000.00 1080000.00 1680000.00 1600000.00 1480000.00 1530000.00 1410000.00 1260000.00 D-Octopine 260000.00 285000.00 22200.00 400000.00 522000.00 12600.00 14400.00 142000.00 206000.00 2030000.00 1960000.00 11700.00 26600.00 64300.00 63100.00 Dodecanamide 6370000.00 6740000.00 6660000.00 6700000.00 6970000.00 7040000.00 6860000.00 7090000.00 6510000.00 6230000.00 6450000.00 6410000.00 6270000.00 6490000.00 6880000.00 6390000.00 6810000.00 Dodemorph 1900000.00 1970000.00 2120000.00 1590000.00 1190000.00 1710000.00 2280000.00 1620000.00 70900.00 67900.00 121000.00 181000.00 170000.00 61100.00 76400.00 959000.00 1140000.00 Dopamine 18600.00 16800.00 38300.00 42600.00 33900.00 33000.00 25500.00 30700.00 623000.00 754000.00 30300.00 1140000.00 382000.00 19400.00 20100.00 17200.00 20700.00 D-Ribitol 5-phosphate 669000.00 745000.00 763000.00 805000.00 872000.00 1030000.00 803000.00 819000.00 1550000.00 42000.00 1240000.00 42600.00 1740000.00 1500000.00 1560000.00 1560000.00 1690000.00 D-Ribose 413000.00 420000.00 486000.00 508000.00 419000.00 412000.00 382000.00 398000.00 477000.00 491000.00 485000.00 596000.00 570000.00 381000.00 394000.00 503000.00 502000.00 Epothilone C 18500.00 31200.00 14300.00 4270000.00 329000.00 4210000.00 102000.00 44600.00 3830000.00 5690000.00 epsilon-Caprolactam 21900000.00 23700000.00 25400000.00 23300000.00 25000000.00 25100000.00 22000000.00 21300000.00 25100000.00 24300000.00 25300000.00 25700000.00 28500000.00 25500000.00 24600000.00 24100000.00 22300000.00 Ethanolamine phosphate 938000.00 1220000.00 462000.00 373000.00 115000.00 160000.00 904000.00 1090000.00 1050000.00 944000.00 354000.00 1080000.00 1020000.00 806000.00 848000.00 929000.00 858000.00 Ethephon 16300000.00 7390000.00 21400000.00 25100000.00 14800000.00 19300000.00 19200000.00 26800000.00 25000000.00 19900000.00 15700000.00 20100000.00 19100000.00 452000.00 23000000.00 19900000.00 9670000.00 Etidronic acid 132000.00 4600.00 18300.00 110000.00 3960.00 4630.00 284000.00 115000.00 49200.00 61100.00 225000.00 97900.00 65300.00 20700.00 14500.00 187000.00 4140.00 Etodolac 4200000.00 4240000.00 3620000.00 3910000.00 1240000.00 1330000.00 4160000.00 3830000.00 4200000.00 4100000.00 2700000.00 5290000.00 5080000.00 4030000.00 4110000.00 4630000.00 4630000.00 Fagomine_1 26400000.00 26000000.00 24900000.00 25300000.00 23500000.00 48900.00 19400000.00 18100000.00 31000000.00 30700000.00 25300000.00 36300000.00 35400000.00 21400000.00 21500000.00 31000000.00 30800000.00 Fagomine_2 44700.00 45100.00 57900.00 57900.00 45800.00 45700.00 44300.00 52600.00 1170000.00 1170000.00 1030000.00 1510000.00 1550000.00 882000.00 770000.00 1130000.00 996000.00 Felbamate 12400.00 24700.00 15700.00 22400.00 34000.00 94500.00 6180000.00 368000.00 21200.00 25200.00 1610000.00 1510000.00 67400.00 39400.00 Fenoprofen 792000.00 570000.00 800000.00 859000.00 1100000.00 964000.00 412000.00 372000.00 47800.00 51600.00 1180000.00 1330000.00 1380000.00 1870000.00 1820000.00 989000.00 747000.00 Ferimzone 1730000.00 1530000.00 756000.00 766000.00 107000.00 206000.00 1010000.00 1090000.00 2070000.00 2200000.00 1150000.00 1820000.00 1640000.00 1700000.00 1470000.00 648000.00 214000.00 Ferricyanide_1 772000.00 13300.00 525000.00 512000.00 552000.00 488000.00 884000.00 871000.00 1180000.00 1290000.00 498000.00 884000.00 888000.00 1100000.00 987000.00 878000.00 927000.00 Ferricyanide_2 59700.00 51000.00 89400.00 97400.00 79500.00 80600.00 149000.00 128000.00 570000.00 847000.00 80300.00 1450000.00 1280000.00 1270000.00 1060000.00 1560000.00 1270000.00 Fexaramine 898000.00 838000.00 51600.00 11900.00 361000.00 140000.00 1450000.00 1370000.00 1010000.00 2550000.00 1520000.00 1310000.00 1310000.00 Fexofenadine 14100000.00 1720000.00 843000.00 6470000.00 177000.00 2520000.00 2090000.00 454000.00 2510000.00 62400000.00 7020000.00 38700000.00 1420000.00 25800000.00 849000.00 13100000.00 721000.00 Fludrocortisone acetate 602000.00 318000.00 205000.00 305000.00 136000.00 148000.00 305000.00 147000.00 716000.00 962000.00 19200.00 32300.00 35400.00 298000.00 135000.00 835000.00 766000.00 Furfural diethyl acetal_1 181000.00 206000.00 155000.00 151000.00 189000.00 183000.00 163000.00 167000.00 165000.00 164000.00 213000.00 207000.00 212000.00 191000.00 195000.00 195000.00 207000.00 Furfural diethyl acetal_2 31700.00 1740000.00 40600.00 40600.00 2150000.00 37700.00 32500.00 42100.00 1700000.00 1470000.00 30600.00 26700.00 37900.00 27900.00 34800.00 1580000.00 38000.00 Furfural diethyl acetal_3 7380.00 681000.00 8480.00 10200.00 490000.00 8540.00 6940.00 447000.00 527000.00 7580.00 7450.00 12300.00 14700.00 461000.00 397000.00 9440.00 10500.00 Fusicoccin H 1060000.00 140000.00 13200.00 13100.00 23400.00 62600.00 15100000.00 1290000.00 658000.00 2220000.00 1480000.00 836000.00 8770000.00 gamma-Coniceine 64600.00 63900.00 66500.00 70500.00 69800.00 68300.00 63400.00 68200.00 64500.00 66800.00 58900.00 58500.00 3850000.00 64800.00 69600.00 62500.00 71200.00 gamma-Glutamyl-gamma-aminobutyraldehyde 10500.00 173000.00 175000.00 390000.00 13100.00 13200.00 1340000.00 1680000.00 24300.00 9170.00 gamma-L-Glutamyl-D-alanine 296000.00 557000.00 13400.00 5560.00 12700.00 757000.00 597000.00 11000.00 59800.00 3540000.00 585000.00 389000.00 1340000.00 1380000.00 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 313000.00 265000.00 125000.00 203000.00 130000.00 76100.00 87400.00 60400.00 69800.00 63600.00 746000.00 320000.00 400000.00 1600000.00 1790000.00 125000.00 139000.00 Glutamine 1860000.00 1840000.00 1070000.00 1030000.00 1220000.00 1190000.00 1240000.00 1180000.00 2210000.00 2430000.00 1790000.00 2310000.00 2370000.00 1990000.00 1990000.00 1970000.00 1790000.00 Glutarate_1 184000.00 181000.00 189000.00 11000000.00 123000.00 139000.00 184000.00 9790000.00 163000.00 179000.00 138000.00 194000.00 185000.00 184000.00 173000.00 177000.00 164000.00 Glutarate_2 842000.00 739000.00 1710000.00 23500.00 1240000.00 22400.00 33300.00 32100.00 21000.00 1200000.00 41200.00 1020000.00 1170000.00 26800.00 1390000.00 18500.00 1160000.00 Glycocholate_1 675000.00 451000.00 28100.00 33800.00 205000.00 163000.00 1290000.00 1290000.00 509000.00 2050000.00 37200.00 935000.00 929000.00 30600.00 Glycocholate_2 29100.00 21900.00 34500.00 54100.00 104000.00 2350000.00 41500.00 23100.00 41300.00 83000.00 82000.00 Glycyl-leucine_1 7280000.00 15700.00 16300.00 6180000.00 5010000.00 4940000.00 5360000.00 5330000.00 8250000.00 8730000.00 5620000.00 10300000.00 10300000.00 18900.00 15900.00 8270000.00 20100.00 Glycyl-leucine_2 140000.00 144000.00 219000.00 177000.00 156000.00 115000.00 213000.00 306000.00 18700.00 1260000.00 7840.00 760000.00 902000.00 740000.00 13100.00 507000.00 599000.00 Glycyl-leucine_3 30100.00 67200.00 114000.00 88700.00 112000.00 44900.00 75600.00 74700.00 1040000.00 1140000.00 490000.00 213000.00 199000.00 957000.00 15500.00 185000.00 224000.00 Glycyl-leucine_4 121000.00 126000.00 97300.00 103000.00 88300.00 87200.00 93600.00 92400.00 168000.00 180000.00 97500.00 204000.00 175000.00 105000.00 106000.00 145000.00 152000.00 GV 150013X 3140000.00 1730000.00 15600.00 182000.00 166000.00 21600000.00 39600000.00 32700000.00 224000.00 9910000.00 1450000.00 27800000.00 Gymnodimine 1830000.00 2020000.00 1210000.00 1320000.00 162000.00 55300.00 702000.00 735000.00 81000.00 75100.00 2160000.00 2280000.00 975000.00 1400000.00 1470000.00 1500000.00 1550000.00 Heteropyrithiamine 564000.00 550000.00 825000.00 867000.00 645000.00 536000.00 109000.00 253000.00 1380000.00 1360000.00 1170000.00 904000.00 990000.00 1600000.00 1490000.00 619000.00 257000.00 Hexadecasphinganine 1660000.00 29100.00 1370000.00 1710000.00 1660000.00 1550000.00 1670000.00 29000.00 1600000.00 1630000.00 1470000.00 1580000.00 1500000.00 1500000.00 1720000.00 1460000.00 1790000.00 Hexylamine 124000.00 120000.00 141000.00 141000.00 109000.00 112000.00 96600.00 96400.00 158000.00 156000.00 426000.00 85800.00 94800.00 140000.00 138000.00 135000.00 133000.00 Himbacine 78400.00 37100.00 50900.00 20100.00 99700.00 91100.00 87600.00 77700.00 1340000.00 176000.00 233000.00 71500.00 80900.00 28600.00 96100.00 Hippurate 1030000.00 1030000.00 1020000.00 1100000.00 786000.00 774000.00 556000.00 540000.00 540000.00 638000.00 262000.00 1030000.00 994000.00 385000.00 307000.00 979000.00 1020000.00 Histamine 109000.00 149000.00 366000.00 405000.00 1710000.00 24600.00 420000.00 398000.00 405000.00 817000.00 1430000.00 501000.00 712000.00 256000.00 559000.00 311000.00 150000.00 Hoechst 33342 164000.00 45300.00 14100.00 1300000.00 81900.00 1100000.00 784000.00 414000.00 557000.00 702000.00 765000.00 Homostachydrine 3470000.00 3740000.00 2860000.00 2900000.00 2700000.00 2720000.00 2180000.00 2060000.00 2410000.00 2610000.00 2380000.00 3860000.00 3870000.00 2350000.00 2350000.00 3880000.00 3980000.00 Imazaquin 4210000.00 4430000.00 2760000.00 3760000.00 834000.00 768000.00 3210000.00 3470000.00 5470000.00 29400.00 6410000.00 6060000.00 6150000.00 4500000.00 4960000.00 5370000.00 5620000.00 Indole_1 13600.00 12300.00 658000.00 639000.00 846000.00 546000.00 771000.00 581000.00 14200.00 17000.00 810000.00 19200.00 1060000.00 353000.00 750000.00 13600.00 707000.00 Indole_2 56500.00 3450000.00 64200.00 61200.00 58500.00 56800.00 47700.00 3070000.00 73500.00 86500.00 1840000.00 95200.00 105000.00 50400.00 45900.00 78100.00 74500.00 Indole_3 12300.00 12600.00 34500.00 85200.00 26500.00 63900.00 45000.00 13300.00 26900.00 19200.00 530000.00 68100.00 87400.00 22200.00 22900.00 80700.00 36600.00 Indole_4 23000.00 24500.00 1580000.00 24200.00 19300.00 18000.00 795000.00 12800.00 895000.00 13400.00 367000.00 25900.00 27300.00 500000.00 480000.00 22800.00 22500.00 Indole-3-acetaldehyde_1 2950000.00 48800.00 54500.00 55200.00 85800.00 83000.00 52700.00 3320000.00 358000.00 351000.00 1630000.00 728000.00 720000.00 1660000.00 1370000.00 3230000.00 50300.00 Indole-3-acetaldehyde_2 277000.00 383000.00 98900.00 440000.00 362000.00 142000.00 187000.00 183000.00 135000.00 470000.00 530000.00 500000.00 554000.00 236000.00 116000.00 537000.00 9020.00 Indole-3-acetate_1 156000.00 159000.00 163000.00 154000.00 75500.00 75200.00 131000.00 132000.00 1260000.00 1230000.00 347000.00 92800.00 95000.00 793000.00 875000.00 86900.00 89500.00 Indole-3-acetate_2 46600.00 25700.00 27800.00 40300.00 50900.00 56000.00 65800.00 7320.00 105000.00 115000.00 23700.00 73300.00 9790.00 45500.00 12800.00 27000.00 150000.00 Indoleamine 42300.00 40800.00 48100.00 45900.00 102000.00 99000.00 58600.00 56100.00 63800.00 73100.00 132000.00 61200.00 56300.00 50600.00 47800.00 48200.00 44600.00 Indolelactate 202000.00 213000.00 180000.00 181000.00 203000.00 210000.00 207000.00 209000.00 165000.00 168000.00 95700.00 183000.00 183000.00 105000.00 112000.00 234000.00 241000.00 Indospicine 134000.00 115000.00 66600.00 4220000.00 2100000.00 2290000.00 150000.00 9110000.00 128000.00 130000.00 4090000.00 121000.00 130000.00 7150000.00 113000.00 6040000.00 96700.00 Inulicin 115000.00 22100.00 74300.00 67100.00 38300.00 11300.00 93700.00 28800.00 107000.00 124000.00 278000.00 133000.00 116000.00 212000.00 149000.00 26600.00 30300.00 Ipazine 567000.00 674000.00 248000.00 253000.00 54000.00 13900.00 20700.00 785000.00 18100.00 310000.00 22000.00 50100.00 200000.00 257000.00 Isoquinoline_1 418000.00 480000.00 419000.00 378000.00 386000.00 223000.00 392000.00 509000.00 352000.00 154000.00 75500.00 489000.00 581000.00 126000.00 172000.00 158000.00 510000.00 Isoquinoline_2 118000.00 122000.00 157000.00 147000.00 90400.00 86100.00 143000.00 155000.00 40600.00 34900.00 1600000.00 132000.00 137000.00 1390000.00 22100.00 81500.00 83700.00 Isoquinoline_3 70600.00 69200.00 71700.00 63900.00 70600.00 72400.00 3560000.00 58400.00 84200.00 78400.00 2200000.00 110000.00 107000.00 54600.00 57800.00 80400.00 82700.00 Isoquinoline_4 58100.00 59000.00 41500.00 41200.00 1560000.00 23000.00 36700.00 43100.00 50600.00 50500.00 24700.00 45500.00 46500.00 42900.00 46400.00 46400.00 52200.00 Isovalerylcarnitine 173000.00 182000.00 405000.00 437000.00 207000.00 220000.00 268000.00 259000.00 167000.00 165000.00 111000.00 154000.00 149000.00 122000.00 129000.00 152000.00 148000.00 Karwinaphthol B 90900.00 98300.00 1380000.00 3560000.00 234000.00 1200000.00 2810000.00 1900000.00 201000.00 179000.00 153000.00 154000.00 144000.00 115000.00 114000.00 99000.00 104000.00 Ketoprofen 12300.00 10700.00 15000.00 18400.00 11400.00 38400.00 1920000.00 1910000.00 1900000.00 1850000.00 565000.00 1380000.00 46900.00 49500.00 L-2,4-Diaminobutanoate 938000.00 882000.00 669000.00 614000.00 699000.00 656000.00 625000.00 549000.00 632000.00 718000.00 653000.00 1240000.00 20700.00 588000.00 610000.00 893000.00 950000.00 L-2-Aminoadipate_1 1480000.00 1730000.00 1860000.00 1880000.00 1330000.00 1300000.00 1310000.00 925000.00 4780000.00 6020.00 2890000.00 4530000.00 4480000.00 3640000.00 3900000.00 2840000.00 2910000.00 L-2-Aminoadipate_2 1170000.00 1320000.00 1100000.00 1240000.00 1100000.00 1160000.00 1310000.00 1170000.00 1680000.00 1550000.00 746000.00 1330000.00 1290000.00 2470.00 1450000.00 1310000.00 1260000.00 L-Adrenaline_1 356000.00 431000.00 616000.00 653000.00 643000.00 655000.00 410000.00 350000.00 248000.00 242000.00 57200.00 346000.00 381000.00 29100.00 114000.00 355000.00 441000.00 L-Adrenaline_2 21100.00 16700.00 304000.00 320000.00 405000.00 408000.00 15700.00 73700.00 7400.00 17600.00 331000.00 18300.00 604000.00 21700.00 26800.00 35300.00 48600.00 L-Arginine 390000.00 519000.00 780000.00 760000.00 851000.00 930000.00 166000.00 431000.00 254000.00 281000.00 76800.00 303000.00 507000.00 30600.00 160000.00 581000.00 543000.00 L-Asparagine_1 271000.00 273000.00 361000.00 365000.00 272000.00 279000.00 575000.00 529000.00 292000.00 286000.00 136000.00 242000.00 240000.00 220000.00 201000.00 166000.00 157000.00 L-Asparagine_2 12700.00 553000.00 366000.00 548000.00 9920.00 320000.00 296000.00 280000.00 16000.00 15500.00 148000.00 29700.00 29500.00 20200.00 708000.00 760000.00 19000.00 L-Aspartate 4-semialdehyde 1270000.00 1400000.00 3950000.00 96600.00 1920000.00 102000.00 109000.00 1090000.00 133000.00 2050000.00 853000.00 125000.00 1460000.00 130000.00 138000.00 2470000.00 1580000.00 Latia luciferin 22000.00 17600.00 392000.00 454000.00 40800.00 123000.00 78700.00 150000.00 1180000.00 1200000.00 79700.00 14500.00 14400.00 768000.00 1070000.00 13200.00 13000.00 L-Carnitine 2920000.00 3210000.00 3390000.00 3550000.00 3770000.00 3890000.00 3500000.00 2900000.00 4160000.00 4870000.00 5300000.00 4980000.00 4540000.00 3630000.00 3490000.00 4890000.00 4480000.00 L-Citrulline_1 1440000.00 1400000.00 1720000.00 31900.00 25600.00 22400.00 1040000.00 16000.00 1070000.00 965000.00 591000.00 27100.00 25400.00 680000.00 719000.00 1310000.00 1270000.00 L-Citrulline_2 319000.00 329000.00 279000.00 262000.00 192000.00 205000.00 172000.00 160000.00 337000.00 396000.00 204000.00 426000.00 402000.00 287000.00 284000.00 319000.00 317000.00 L-Cysteate_1 5590000.00 2420000.00 8060000.00 7160000.00 3510000.00 3110000.00 10700.00 7590000.00 5190000.00 1750000.00 14200.00 1840000.00 481000.00 4150000.00 4950000.00 1710000.00 2190000.00 L-Cysteate_2 20500000.00 202000.00 384000.00 403000.00 211000.00 221000.00 185000.00 403000.00 19500000.00 194000.00 186000.00 163000.00 195000.00 338000.00 350000.00 183000.00 187000.00 Lemobiline 68500.00 69600.00 311000.00 61900.00 59100.00 1380000.00 1390000.00 939000.00 900000.00 Leukotriene A4_1 47400.00 21800.00 532000.00 877000.00 100000.00 511000.00 582000.00 74100.00 1300000.00 341000.00 319000.00 9930.00 357000.00 285000.00 Leukotriene A4_2 17000.00 13800.00 11000.00 34400.00 20000.00 15400.00 60700.00 157000.00 46500.00 696000.00 153000.00 Levetiracetam 1440000.00 1420000.00 2180000.00 2040000.00 1320000.00 1190000.00 3130000.00 44600.00 1340000.00 1390000.00 35100.00 1600000.00 1820000.00 1160000.00 1180000.00 2110000.00 2150000.00 L-Glutamate_1 256000.00 168000.00 9770.00 461000.00 636000.00 611000.00 356000.00 246000.00 246000.00 86100.00 125000.00 456000.00 443000.00 47400.00 82100.00 409000.00 297000.00 L-Glutamate_2 83700.00 88900.00 123000.00 123000.00 181000.00 198000.00 76000.00 70400.00 151000.00 158000.00 235000.00 156000.00 143000.00 137000.00 130000.00 104000.00 109000.00 L-Glutamate_3 44400.00 42600.00 47600.00 50500.00 54500.00 56800.00 39000.00 41700.00 46200.00 49000.00 54300.00 48200.00 43000.00 38200.00 43000.00 40700.00 43000.00 L-Histidine 302000.00 288000.00 124000.00 112000.00 273000.00 228000.00 151000.00 156000.00 215000.00 257000.00 41200.00 303000.00 394000.00 159000.00 166000.00 277000.00 295000.00 L-Homocysteic acid 2380000.00 2120000.00 1560000.00 1490000.00 1280000.00 1160000.00 1760000.00 2440000.00 4070000.00 3180000.00 1170000.00 1720000.00 1990000.00 20700.00 3600000.00 1750000.00 1890000.00 Lichenin_1 18300000.00 151000000.00 153000000.00 2480000.00 1750000.00 13600000.00 160000000.00 132000000.00 136000000.00 2480000.00 123000000.00 165000000.00 2460000.00 2410000.00 146000000.00 16500000.00 136000000.00 Lichenin_2 10100000.00 10400000.00 5750000.00 8060000.00 95900.00 10300000.00 7660000.00 5560000.00 9450000.00 8390000.00 5830000.00 11400000.00 144000.00 8580000.00 9170000.00 137000.00 9800000.00 L-Iduronate 2-sulfate_1 53800.00 1000000.00 3580000.00 58500.00 7250000.00 98800.00 5360000.00 5480000.00 1430000.00 1630000.00 827000.00 24400.00 1290000.00 1940000.00 1810000.00 1850000.00 2350000.00 L-Iduronate 2-sulfate_2 1000000.00 9470.00 20200.00 866000.00 553000.00 577000.00 11600.00 670000.00 543000.00 428000.00 454000.00 9130.00 484000.00 565000.00 495000.00 454000.00 9280.00 Linoleate_1 39000.00 9180000.00 5680000.00 680000.00 1420000.00 99200.00 38100.00 4390000.00 74900000.00 2040000.00 3740000.00 439000.00 3460000.00 711000.00 47200000.00 11100.00 4730000.00 Linoleate_2 159000.00 1960000.00 2180000.00 137000.00 1640000.00 1830000.00 99600.00 2280000.00 17500000.00 1330000.00 923000.00 196000.00 1110000.00 877000.00 18200000.00 103000.00 5940000.00 Linoleate_3 801000.00 1160000.00 987000.00 1040000.00 258000.00 169000.00 164000.00 2860.00 4340000.00 4560000.00 2360000.00 1320000.00 1570000.00 1860000.00 1910000.00 860000.00 1030000.00 Linoleate_4 139000.00 360000.00 472000.00 519000.00 318000.00 140000.00 4340.00 179000.00 594000.00 91700.00 442000.00 98000.00 6710.00 176000.00 383000.00 379000.00 260000.00 L-Kynurenine 231000.00 227000.00 218000.00 230000.00 151000.00 152000.00 186000.00 180000.00 210000.00 216000.00 192000.00 184000.00 187000.00 117000.00 130000.00 158000.00 149000.00 L-Leucine_1 39200000.00 39300000.00 48900000.00 50200000.00 38900000.00 38800000.00 40800000.00 40600000.00 49000000.00 49500000.00 51400000.00 58800000.00 56600000.00 36900000.00 36000000.00 55400000.00 54900000.00 L-Leucine_2 22200000.00 22300000.00 24500000.00 25000000.00 19900000.00 19300000.00 21400000.00 21400000.00 23900000.00 24500000.00 17500000.00 28300000.00 28400000.00 16600000.00 16500000.00 26600000.00 26300000.00 L-Lysine 137000.00 5350000.00 3300000.00 3260000.00 70800.00 3090000.00 2720000.00 2940000.00 6480000.00 170000.00 2870000.00 9960000.00 234000.00 5200000.00 128000.00 5690000.00 5720000.00 L-Methionine 8230000.00 8040000.00 9520000.00 9980000.00 8030000.00 8400000.00 7690000.00 7640000.00 9400000.00 9860000.00 9650000.00 11700000.00 11200000.00 7560000.00 7600000.00 10000000.00 9820000.00 L-Methionine S-oxide_1 710000.00 652000.00 559000.00 586000.00 579000.00 626000.00 611000.00 505000.00 241000.00 386000.00 204000.00 10800.00 748000.00 400000.00 378000.00 13300.00 452000.00 L-Methionine S-oxide_2 1650000.00 1890000.00 1830000.00 1670000.00 1440000.00 1380000.00 971000.00 17800.00 140000.00 157000.00 38400.00 105000.00 96200.00 105000.00 109000.00 41700.00 42300.00 L-Methionine S-oxide_3 133000.00 95900.00 92700.00 195000.00 59300.00 160000.00 74800.00 12300.00 76700.00 220000.00 46500.00 58800.00 4590.00 134000.00 60000.00 99500.00 17800.00 L-Octanoylcarnitine_1 1100000.00 607000.00 757000.00 974000.00 876000.00 771000.00 929000.00 1030000.00 41400.00 41900.00 1650000.00 901000.00 902000.00 35500.00 39100.00 705000.00 678000.00 L-Octanoylcarnitine_2 63600.00 19800.00 13300.00 20400.00 54700.00 14100.00 L-Olivosyl-oleandolide_1 11300000.00 513000.00 91800.00 368000.00 828000.00 159000.00 12700.00 35400000.00 280000000.00 69600000.00 19700000.00 2520000.00 167000000.00 15900000.00 L-Olivosyl-oleandolide_2 399000.00 5650000.00 221000.00 375000.00 1590000.00 235000.00 7290.00 16500.00 180000000.00 8160000.00 5620000.00 984000.00 29900000.00 6270000.00 77500000.00 L-Olivosyl-oleandolide_3 1830000.00 705000.00 80900.00 128000.00 262000.00 444000.00 2020000.00 167000000.00 126000000.00 21900000.00 680000.00 117000000.00 3220000.00 L-Ornithine 4220000.00 85700.00 2470000.00 50600.00 2350000.00 2450000.00 2170000.00 2110000.00 5220000.00 5140000.00 2700000.00 8310000.00 8030000.00 4870000.00 4280000.00 3540000.00 68400.00 Lovastatin 129000.00 128000.00 64800.00 15800.00 43100.00 2100000.00 2340000.00 L-Palmitoylcarnitine 102000.00 104000.00 48200.00 50900.00 731000.00 1040000.00 56500.00 54600.00 385000.00 367000.00 217000.00 137000.00 113000.00 293000.00 306000.00 50900.00 50400.00 L-Phenylalanine 24800000.00 25400000.00 27800000.00 27200000.00 25100000.00 24500000.00 24400000.00 25300000.00 30000000.00 29400000.00 28600000.00 32000000.00 32000000.00 22100000.00 23500000.00 27900000.00 28800000.00 L-Pipecolate_1 106000000.00 108000000.00 128000000.00 129000000.00 109000000.00 64300000.00 96100000.00 53500000.00 54500.00 55100.00 43100000.00 117000000.00 64500.00 92300000.00 15400000.00 105000000.00 102000000.00 L-Pipecolate_2 4810000.00 5190000.00 5640000.00 7090000.00 4350000.00 5230000.00 111000.00 96300.00 4170000.00 8370000.00 5170000.00 8390000.00 7240000.00 4190000.00 5480000.00 6360000.00 6940000.00 L-Rhamnose 2610000.00 2150000.00 2150000.00 1990000.00 1820000.00 1960000.00 1790000.00 2060000.00 3050000.00 3110000.00 2390000.00 3130000.00 2750000.00 2570000.00 2820000.00 2230000.00 1860000.00 L-Serine_1 1050000.00 757000.00 1710000.00 956000.00 896000.00 1350000.00 1370000.00 1220000.00 50100.00 51700.00 56000.00 63800.00 61500.00 3740000.00 53400.00 2850000.00 45000.00 L-Serine_2 682000.00 606000.00 604000.00 677000.00 685000.00 655000.00 618000.00 620000.00 886000.00 837000.00 919000.00 719000.00 809000.00 677000.00 480000.00 697000.00 584000.00 L-Threonine_1 69400.00 69300.00 6220000.00 899000.00 7720000.00 1540000.00 5900000.00 1710000.00 167000.00 139000.00 6230000.00 6450000.00 115000.00 34300000.00 146000.00 4530000.00 3030000.00 L-Threonine_2 393000.00 394000.00 397000.00 453000.00 463000.00 441000.00 355000.00 357000.00 663000.00 671000.00 567000.00 840000.00 731000.00 762000.00 625000.00 651000.00 662000.00 L-Tryptophan 14900000.00 16400000.00 16600000.00 16000000.00 15200000.00 14700000.00 13200000.00 13600000.00 20500000.00 20400000.00 7990000.00 24400000.00 25100000.00 12800000.00 13300000.00 20000000.00 21100000.00 L-Valine_1 20400000.00 20300000.00 25400000.00 25200000.00 20200000.00 20800000.00 23800000.00 21600000.00 24400000.00 25900000.00 22100000.00 29900000.00 29200000.00 18700000.00 17300000.00 29000000.00 27200000.00 L-Valine_2 5410000.00 6080000.00 4850000.00 289000000.00 4380000.00 4310000.00 4870000.00 4350000.00 4770000.00 314000000.00 4680000.00 6730000.00 6960000.00 4030000.00 4130000.00 5920000.00 6160000.00 Lycodine 4460000.00 5830000.00 225000.00 237000.00 217000.00 13200000.00 216000.00 216000.00 198000.00 182000.00 589000.00 3360000.00 3710000.00 234000.00 281000.00 6970000.00 8010000.00 Lythramine_1 1740000.00 22400000.00 1170000.00 301000.00 9870000.00 1180000.00 225000.00 151000.00 542000000.00 22400000.00 20200000.00 2750000.00 2510000.00 19500000.00 21000000.00 63900.00 65500.00 Lythramine_2 804000.00 21500000.00 1840000.00 170000.00 10400000.00 394000.00 24300.00 47300.00 368000000.00 1460000000.00 12100000.00 1980000.00 1890000.00 1170000000.00 125000000.00 29500.00 16600.00 Maculosin 1570000.00 1560000.00 3090000.00 84700.00 54500.00 1370000.00 1310000.00 1350000.00 65500.00 64100.00 931000.00 86700.00 89200.00 38800.00 41300.00 60300.00 67100.00 Magnoshinin 758000.00 90200.00 1130000.00 1830000.00 220000.00 141000.00 337000.00 2520000.00 186000.00 2360000.00 1910000.00 2480000.00 909000.00 2720000.00 113000.00 1860000.00 202000.00 Mandelonitrile 2120000.00 1850000.00 117000.00 2950000.00 1630000.00 1450000.00 1690000.00 2360000.00 937000.00 687000.00 121000.00 672000.00 1020000.00 339000.00 583000.00 606000.00 1080000.00 Mannitol 947000.00 985000.00 1060000.00 1050000.00 968000.00 974000.00 834000.00 847000.00 1330000.00 1330000.00 968000.00 1410000.00 1420000.00 1130000.00 1180000.00 1290000.00 1320000.00 Mansonone C 79500.00 157000.00 117000.00 66600.00 61300.00 46200.00 259000.00 256000.00 1470000.00 3550.00 493000.00 Mebenil 31600.00 9460.00 61800.00 63200.00 37000.00 30100.00 263000.00 254000.00 1920000.00 12800.00 10900.00 10100.00 Melamine 2330000.00 3110000.00 2780000.00 2820000.00 3310000.00 3240000.00 2260000.00 2810000.00 389000.00 247000.00 518000.00 923000.00 1440000.00 563000.00 679000.00 874000.00 1670000.00 Mercury(2+) 1730000.00 740000.00 905000.00 2710000.00 881000.00 666000.00 1570000.00 693000.00 908000.00 3800000.00 290000.00 3220000.00 259000.00 568000.00 365000.00 65600.00 2910000.00 Metalaxyl 757000.00 349000.00 1650000.00 53600.00 538000.00 516000.00 367000.00 426000.00 656000.00 677000.00 88600.00 257000.00 295000.00 227000.00 286000.00 162000.00 291000.00 Methohexital 202000.00 172000.00 966000.00 890000.00 250000.00 228000.00 1000000.00 1140000.00 292000.00 292000.00 2230000.00 272000.00 259000.00 97300.00 103000.00 2510000.00 79500.00 Methomyl 2570000.00 41000.00 43800.00 41000.00 2370000.00 2390000.00 2660000.00 2340000.00 52800.00 57300.00 1460000.00 59300.00 55700.00 37100.00 2120000.00 3230000.00 2650000.00 Methyl 2-diazoacetamidohexonate 2300000.00 2480000.00 2270000.00 2490000.00 2240000.00 2340000.00 1940000.00 2110000.00 74600.00 75200.00 1660000.00 1860000.00 1820000.00 2630000.00 2530000.00 2670000.00 2480000.00 Methyl acetyl ricinoleate 2000000.00 2250000.00 1760000.00 1720000.00 472000.00 635000.00 604000.00 624000.00 113000.00 100000.00 906000.00 148000.00 137000.00 2520000.00 2640000.00 1110000.00 1100000.00 Methyl methanesulfonate 1290000.00 964000.00 1080000.00 1140000.00 871000.00 976000.00 2220000.00 3620000.00 180000.00 113000.00 707000.00 2280000.00 2600000.00 1240000.00 1240000.00 559000.00 467000.00 Methyleugenol_1 1300000.00 1430000.00 1800000.00 1740000.00 1660000.00 1880000.00 2130000.00 1990000.00 2540000.00 2520000.00 2770000.00 1610000.00 1670000.00 2220000.00 2170000.00 1480000.00 1450000.00 Methyleugenol_2 24300.00 175000.00 55100.00 9350.00 35400.00 45600.00 33700.00 73900.00 88800.00 130000.00 1300000.00 13200.00 14700.00 422000.00 478000.00 19800.00 11000.00 Methylimidazoleacetic acid_1 129000.00 130000.00 89000.00 88100.00 2700000.00 2340000.00 71300.00 68400.00 49600.00 68800.00 1750000.00 2060000.00 1970000.00 1520000.00 1080000.00 2010000.00 2040000.00 Methylimidazoleacetic acid_2 69200.00 75800.00 114000.00 105000.00 64800.00 60800.00 187000.00 170000.00 51100.00 3440000.00 2090000.00 51400.00 49700.00 2400000.00 2160000.00 2940000.00 2930000.00 Metipranolol_1 399000.00 490000.00 44900.00 396000.00 57500.00 381000.00 626000.00 227000.00 43400.00 46600.00 1790000.00 842000.00 248000.00 36900.00 1450000.00 249000.00 112000.00 Metipranolol_2 49400.00 285000.00 190000.00 207000.00 131000.00 72700.00 509000.00 448000.00 34400.00 35500.00 1030000.00 506000.00 154000.00 25800.00 25900.00 267000.00 81900.00 Myriocin 91400.00 29600.00 55300.00 123000.00 35200.00 34000.00 19100.00 25200.00 46100.00 45600.00 1460000.00 194000.00 242000.00 31000.00 37100.00 30000.00 21100.00 N-(3,4-Dichlorophenyl)-malonamate 1150000.00 1590000.00 1010000.00 1210000.00 1090000.00 1380000.00 1270000.00 753000.00 1770000.00 1970000.00 48800.00 2070000.00 1930000.00 1040000.00 1780000.00 2220000.00 1440000.00 N(6)-[(Indol-3-yl)acetyl]-L-lysine 28300.00 745000.00 132000.00 59900.00 46300.00 107000.00 66900.00 39000.00 257000.00 25500.00 1300000.00 1500000.00 586000.00 393000.00 443000.00 N(pi)-Methyl-L-histidine 11400000.00 10300000.00 5890000.00 4390000.00 8150000.00 6760000.00 6100000.00 6280000.00 16100000.00 16200000.00 6630000.00 178000.00 11400000.00 10800000.00 10200000.00 8020000.00 8260000.00 N,N'-Diethylthiourea 181000.00 186000.00 210000.00 214000.00 439000.00 454000.00 266000.00 237000.00 276000.00 309000.00 612000.00 260000.00 240000.00 216000.00 205000.00 211000.00 191000.00 N,N'-Diphenyl-p-phenylenediamine 394000.00 521000.00 14000.00 517000.00 589000.00 527000.00 9360.00 616000.00 353000.00 332000.00 9020.00 451000.00 691000.00 189000.00 432000.00 465000.00 759000.00 N1-Methyl-2-pyridone-5-carboxamide_1 785000.00 737000.00 426000.00 431000.00 405000.00 418000.00 676000.00 697000.00 309000.00 309000.00 272000.00 304000.00 311000.00 243000.00 241000.00 507000.00 510000.00 N1-Methyl-2-pyridone-5-carboxamide_2 597000.00 569000.00 350000.00 388000.00 255000.00 224000.00 196000.00 195000.00 19000.00 1430000.00 453000.00 16900.00 992000.00 16600.00 13600.00 527000.00 711000.00 N5-Phenyl-L-glutamine_1 998000.00 948000.00 641000.00 704000.00 563000.00 504000.00 610000.00 826000.00 1090000.00 1010000.00 536000.00 613000.00 729000.00 621000.00 8900.00 457000.00 643000.00 N5-Phenyl-L-glutamine_2 48600.00 50900.00 1300000.00 1490000.00 31900.00 33600.00 49100.00 48900.00 112000.00 116000.00 32400.00 172000.00 157000.00 141000.00 134000.00 119000.00 117000.00 N6-(delta2-Isopentenyl)-adenine_1 28700000.00 12500000.00 27600000.00 28300000.00 14500000.00 15200000.00 15200000.00 116000000.00 230000000.00 21600000.00 14900000.00 16900000.00 17600000.00 48300000.00 32500000.00 16100000.00 14600000.00 N6-(delta2-Isopentenyl)-adenine_2 14300000.00 91800.00 17200000.00 17600000.00 13500.00 9960.00 260000.00 14700000.00 20800000.00 22400.00 23900.00 79600.00 19000000.00 18400000.00 8870.00 72500.00 N6-Acetyl-N6-hydroxy-L-lysine 4840000.00 758000.00 6120000.00 114000.00 6230000.00 2010000.00 1290000.00 2490000.00 3680000.00 150000.00 3360000.00 10200000.00 11100000.00 3890000.00 3770000.00 8420000.00 4730000.00 N6-Hydroxy-L-lysine 313000.00 415000.00 571000.00 419000.00 481000.00 660000.00 582000.00 437000.00 731000.00 668000.00 995000.00 699000.00 681000.00 559000.00 473000.00 751000.00 738000.00 N6-Methyl-L-lysine 53600.00 1980000.00 1560000.00 1190000.00 57400.00 2470000.00 786000.00 614000.00 79700.00 84600.00 1370000.00 63200.00 87900.00 2160000.00 34600.00 50200.00 3050000.00 N-Acetyl-D-fucosamine 1840000.00 1870000.00 1940000.00 1930000.00 1760000.00 1800000.00 1610000.00 1550000.00 2290000.00 2480000.00 969000.00 3020000.00 2980000.00 1550000.00 1480000.00 2370000.00 2430000.00 N-Acetyl-D-tryptophan 69000.00 4620000.00 1380000.00 1410000.00 42800.00 41600.00 50000.00 49500.00 71100.00 74100.00 595000.00 73500.00 82100.00 1980000.00 35800.00 60100.00 59200.00 N-Acetyl-L-glutamate 5-semialdehyde 766000.00 680000.00 180000.00 195000.00 1680000.00 1770000.00 106000.00 86900.00 48300.00 53700.00 57500.00 1210000.00 1020000.00 74000.00 68100.00 594000.00 20200.00 N-Acetyl-L-histidine 74900.00 79600.00 75600.00 78900.00 129000.00 133000.00 68700.00 60800.00 32700.00 38700.00 25600.00 34300.00 37700.00 31100.00 28700.00 46800.00 48100.00 N-Acetyl-L-leucine_1 6280000.00 6980000.00 9920000.00 10100000.00 11700000.00 11500000.00 19600.00 6790000.00 4230000.00 4250000.00 2600000.00 7130000.00 7890000.00 11600.00 10600.00 7060000.00 19700.00 N-Acetyl-L-leucine_2 3270000.00 3570000.00 8970000.00 8120000.00 2040000.00 1990000.00 4130000.00 6190000.00 3660000.00 3700000.00 16600.00 5390000.00 2340000.00 2830000.00 2880000.00 2010000.00 1850000.00 N-Acetyl-L-leucine_3 346000.00 10800.00 424000.00 267000.00 281000.00 381000.00 258000.00 274000.00 5370.00 330000.00 237000.00 7180.00 194000.00 314000.00 243000.00 318000.00 219000.00 N-Acetyl-L-leucine_4 21300.00 167000.00 150000.00 140000.00 68400.00 59600.00 96800.00 56400.00 2530.00 178000.00 35000.00 153000.00 48000.00 80000.00 182000.00 36200.00 92200.00 N-Acetyl-L-leucine_5 149000.00 114000.00 91300.00 31500.00 115000.00 67500.00 48500.00 121000.00 84000.00 40500.00 74800.00 86600.00 124000.00 91200.00 3410.00 127000.00 182000.00 N-Acetyl-L-leucine_6 31600.00 65800.00 80600.00 29000.00 26300.00 15200.00 48600.00 80000.00 87300.00 91600.00 7240.00 58100.00 18100.00 43300.00 38800.00 19000.00 75500.00 N-Acetyl-L-phenylalanine_1 798000.00 52100.00 4060000.00 38200.00 2230000.00 2090000.00 3730000.00 4630000.00 3430000.00 18300.00 1190000.00 4510000.00 32500.00 2120000.00 13400.00 32700.00 3980000.00 N-Acetyl-L-phenylalanine_2 151000.00 112000.00 118000.00 80200.00 168000.00 168000.00 123000.00 130000.00 81000.00 60300.00 18900.00 119000.00 92200.00 35200.00 33000.00 81200.00 125000.00 N-Acetylmethionine 938000.00 1090000.00 473000.00 484000.00 22100.00 23500.00 675000.00 756000.00 814000.00 903000.00 689000.00 16300.00 1070000.00 630000.00 634000.00 1040000.00 17900.00 N-Acetylornithine_1 246000.00 249000.00 397000.00 420000.00 282000.00 294000.00 207000.00 168000.00 346000.00 422000.00 238000.00 413000.00 375000.00 269000.00 232000.00 368000.00 310000.00 N-Acetylornithine_2 13800.00 25000.00 336000.00 318000.00 492000.00 568000.00 234000.00 151000.00 32600.00 34800.00 105000.00 355000.00 365000.00 751000.00 728000.00 124000.00 402000.00 N-Amidino-L-glutamate_1 303000.00 357000.00 306000.00 309000.00 220000.00 251000.00 269000.00 261000.00 11300.00 9430.00 639000.00 468000.00 466000.00 412000.00 7710.00 460000.00 493000.00 N-Amidino-L-glutamate_2 43300.00 44500.00 51100.00 45600.00 2940000.00 49900.00 2910000.00 46200.00 46100.00 49500.00 56100.00 49400.00 53600.00 52800.00 3130000.00 2880000.00 3060000.00 N-Carbamoylputrescine 10500000.00 9550000.00 7010000.00 7930000.00 6270000.00 11600000.00 6840000.00 5050000.00 6020000.00 340000.00 13500000.00 18300000.00 14600000.00 12800000.00 9890000.00 364000.00 5100000.00 N-Cyclohexylformamide 71300.00 76700.00 882000.00 837000.00 351000.00 396000.00 1010000.00 1200000.00 11900.00 32200.00 105000.00 53000.00 107000.00 20400.00 28900.00 11600.00 29000.00 N-Cyclopropylammeline 1920000.00 1890000.00 955000.00 875000.00 1910000.00 1920000.00 1630000.00 1440000.00 29500.00 1630000.00 39900.00 38500.00 2220000.00 2130000.00 2430000.00 2280000.00 36500.00 N-Dimethyl-2-aminoethylphosphonate_1 4880.00 377000.00 9160.00 6810.00 356000.00 364000.00 208000.00 269000.00 356000.00 393000.00 75200.00 7930.00 441000.00 204000.00 244000.00 385000.00 8570.00 N-Dimethyl-2-aminoethylphosphonate_2 1400000.00 1400000.00 18300.00 1020000.00 912000.00 859000.00 973000.00 1100000.00 108000.00 27300.00 85500.00 123000.00 123000.00 92500.00 71900.00 84200.00 165000.00 N-Ethylglycocyamine 5690000.00 5990000.00 5900000.00 5790000.00 5970000.00 5940000.00 5630000.00 5660000.00 6740000.00 6870000.00 6030000.00 6970000.00 6990000.00 6480000.00 6370000.00 6400000.00 6600000.00 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 2760000.00 2980000.00 1650000.00 1570000.00 854000.00 885000.00 1030000.00 1020000.00 4620000.00 68900.00 752000.00 106000.00 102000.00 2760000.00 2780000.00 64200.00 4200000.00 N-Hydroxy-L-valine 1630000.00 1630000.00 1940000.00 1900000.00 59700.00 59100.00 1900000.00 777000.00 2660000.00 2680000.00 82900.00 2110000.00 1980000.00 2090000.00 1570000.00 1230000.00 1970000.00 Nicotianamine 443000.00 474000.00 329000.00 343000.00 97000.00 105000.00 338000.00 315000.00 381000.00 536000.00 648000.00 792000.00 792000.00 451000.00 502000.00 500000.00 538000.00 Nicotinamide 2460000.00 2490000.00 4020000.00 3830000.00 4470000.00 4420000.00 3650000.00 3630000.00 1920000.00 1970000.00 5840000.00 1710000.00 1760000.00 1660000.00 1620000.00 2480000.00 2410000.00 Nicotinate 1630000.00 2290000.00 160000.00 150000.00 157000.00 171000.00 128000.00 127000.00 85500.00 91700.00 140000.00 125000.00 120000.00 2950000.00 2250000.00 137000.00 141000.00 Nitrilacarb 7550000.00 7410000.00 2310000.00 2470000.00 4400000.00 4770000.00 3310000.00 4840000.00 747000.00 726000.00 335000.00 681000.00 706000.00 540000.00 769000.00 363000.00 463000.00 N-Methylhistamine 2280000.00 27600.00 56000.00 3570000.00 167000.00 129000.00 68900.00 61000.00 723000.00 1260000.00 37800.00 106000.00 313000.00 81700.00 18300.00 1610000.00 1260000.00 N-Methylpelletierine 1580000.00 1810000.00 37800.00 37000.00 31100.00 31900.00 1420000.00 1540000.00 68300.00 64500.00 135000.00 1700000.00 30000.00 48600.00 50200.00 34800.00 37800.00 N-Monomethyl-2-aminoethylphosphonate 49200.00 595000.00 624000.00 12200.00 446000.00 413000.00 1340000.00 1420000.00 83400.00 619000.00 603000.00 1080000.00 1040000.00 39600.00 32700.00 Nona-2,6-dienal_1 73900.00 146000.00 275000.00 379000.00 447000.00 152000.00 159000.00 70700.00 1840000.00 1440000.00 89300.00 333000.00 119000.00 1830000.00 1300000.00 126000.00 149000.00 Nona-2,6-dienal_2 22000.00 26000.00 53800.00 26400.00 97600.00 77400.00 24400.00 25100.00 679000.00 835000.00 29600.00 20000.00 22000.00 1020000.00 1010000.00 31700.00 24400.00 Nona-2,6-dienal_3 41500.00 14700.00 45400.00 11000.00 10200.00 9230.00 13600.00 37400.00 151000.00 69000.00 4410.00 27200.00 49300.00 43200.00 351000.00 12400.00 5470.00 Nordazepam 14500.00 49700.00 69000.00 125000.00 55800.00 11900.00 55000.00 31700.00 7620.00 Oblongolide_1 195000.00 102000.00 321000.00 218000.00 22200.00 8740.00 282000.00 237000.00 8520000.00 8340000.00 15100.00 688000.00 427000.00 2060000.00 7470000.00 168000.00 293000.00 Oblongolide_2 214000.00 277000.00 21400.00 269000.00 210000.00 100000.00 166000.00 213000.00 868000.00 426000.00 13600.00 335000.00 453000.00 518000.00 709000.00 266000.00 157000.00 Oblongolide_3 596000.00 409000.00 138000.00 75200.00 214000.00 235000.00 238000.00 77400.00 361000.00 307000.00 252000.00 334000.00 426000.00 308000.00 250000.00 226000.00 144000.00 O-Butanoylcarnitine 1320000.00 1370000.00 2530000.00 2640000.00 1650000.00 1630000.00 1880000.00 1850000.00 1110000.00 1160000.00 965000.00 823000.00 803000.00 1240000.00 1260000.00 1030000.00 1030000.00 Octanoic acid 58400.00 130000.00 83300.00 2640000.00 84800.00 2690000.00 69500.00 153000.00 1450000.00 490000.00 62900.00 93000.00 142000.00 586000.00 2400000.00 88500.00 156000.00 Octylamine 393000.00 368000.00 370000.00 383000.00 363000.00 391000.00 372000.00 406000.00 408000.00 404000.00 640000.00 381000.00 385000.00 387000.00 399000.00 384000.00 392000.00 O-Decanoyl-L-carnitine 463000.00 610000.00 340000.00 350000.00 309000.00 94600.00 559000.00 544000.00 51300.00 1810000.00 1070000.00 300000.00 528000.00 670000.00 36000.00 386000.00 307000.00 O-Methylptelefolonium 1990000.00 1500000.00 1130000.00 1690000.00 391000.00 609000.00 2460000.00 1930000.00 60700.00 60300.00 1810000.00 62500.00 57300.00 3040000.00 2440000.00 2680000.00 2280000.00 O-Propanoylcarnitine 1350000.00 1380000.00 1680000.00 1730000.00 1210000.00 1150000.00 1820000.00 1810000.00 1000000.00 1020000.00 958000.00 1140000.00 1230000.00 821000.00 886000.00 1010000.00 979000.00 Otonecine_1 2420000.00 2600000.00 2580000.00 3610.00 2410000.00 2330000.00 2250000.00 2310000.00 3150000.00 3160000.00 1960000.00 2620000.00 2970000.00 2620000.00 2640000.00 2940000.00 2710000.00 Otonecine_2 14800.00 451000.00 611000.00 452000.00 248000.00 77900.00 121000.00 5060.00 1370000.00 1250000.00 538000.00 355000.00 435000.00 757000.00 857000.00 481000.00 464000.00 Otonecine_3 1030000.00 19300.00 1010000.00 24000.00 774000.00 747000.00 250000.00 9200.00 22900.00 22100.00 970000.00 36300.00 38600.00 772000.00 14200.00 40800.00 44700.00 Paederoside 112000.00 339000.00 759000.00 268000.00 540000.00 596000.00 38200.00 121000.00 8750.00 913000.00 867000.00 745000.00 1060000.00 2260000.00 2800000.00 340000.00 488000.00 Pantetheine 124000.00 5660000.00 2680000.00 99500.00 260000.00 155000.00 2110000.00 227000.00 2040000.00 1220000.00 1680000.00 693000.00 1270000.00 374000.00 1190000.00 963000.00 3440000.00 Pantothenate 181000.00 192000.00 151000.00 154000.00 174000.00 167000.00 283000.00 310000.00 99500.00 88000.00 44800.00 125000.00 138000.00 138000.00 147000.00 193000.00 203000.00 p-Benzoquinone_1 1700000.00 1050000.00 1740000.00 1110000.00 1010000.00 7900.00 1200000.00 1250000.00 1160000.00 1530000.00 1050000.00 2200000.00 1900000.00 2040000.00 8580.00 8710.00 1170000.00 p-Benzoquinone_2 52000.00 35100.00 63900.00 54500.00 37300.00 36900.00 35200.00 59400.00 86600.00 61500.00 67000.00 52200.00 60900.00 74900.00 78300.00 54100.00 58500.00 Peganine_1 1480000.00 606000.00 1900000.00 2310000.00 1830000.00 2450000.00 1820000.00 1580000.00 21400.00 566000.00 31300.00 1330000.00 1470000.00 425000.00 307000.00 1300000.00 1900000.00 Peganine_2 320000.00 328000.00 217000.00 227000.00 370000.00 424000.00 408000.00 375000.00 1370000.00 1300000.00 34400.00 16300.00 17100.00 156000.00 155000.00 421000.00 441000.00 Pentachloroethane 50800.00 50400.00 45600.00 43000.00 42700.00 36500.00 2190000.00 44700.00 53500.00 52000.00 1880000.00 48500.00 54900.00 39000.00 44100.00 42400.00 48600.00 Phenacetin 53500.00 45800.00 51400.00 47300.00 35300.00 39000.00 55800.00 68600.00 740000.00 648000.00 414000.00 361000.00 329000.00 610000.00 609000.00 687000.00 729000.00 Phendimetrazine_1 61500.00 62500.00 39800.00 41300.00 56500.00 57800.00 44600.00 49000.00 54900.00 51200.00 50000.00 75400.00 72400.00 67400.00 67700.00 65300.00 60800.00 Phendimetrazine_2 45400.00 44400.00 42000.00 47900.00 45000.00 46500.00 45700.00 43900.00 48000.00 47400.00 41600.00 43500.00 43800.00 46600.00 48900.00 46200.00 47200.00 Phenmetrazine 55100.00 3130000.00 3210000.00 3090000.00 3100000.00 3050000.00 2810000.00 3100000.00 3020000.00 2910000.00 2880000.00 3020000.00 2950000.00 3180000.00 3220000.00 3090000.00 57800.00 Phensuximide_1 519000.00 512000.00 641000.00 632000.00 359000.00 362000.00 632000.00 652000.00 187000.00 175000.00 124000.00 550000.00 552000.00 102000.00 105000.00 372000.00 372000.00 Phensuximide_2 4140.00 236000.00 195000.00 150000.00 69600.00 13300.00 69700.00 120000.00 18200.00 16700.00 14900.00 267000.00 306000.00 13900.00 103000.00 149000.00 Phensuximide_3 2030000.00 35800.00 2410000.00 35100.00 34800.00 2030000.00 1940000.00 34700.00 41600.00 40600.00 40800.00 45900.00 2750000.00 26900.00 2230000.00 35700.00 42400.00 Phenylethyl alcohol_1 2170000.00 4760000.00 1680000.00 3260000.00 44900.00 1550000.00 1850000.00 1480000.00 472000.00 523000.00 291000.00 629000.00 141000.00 3900000.00 1260000.00 706000.00 570000.00 Phenylethyl alcohol_2 42000.00 2980000.00 2810000.00 38900.00 2820000.00 2750000.00 41600.00 42300.00 44800.00 42900.00 44400.00 43500.00 46500.00 42200.00 2760000.00 2820000.00 43600.00 Phosphodimethylethanolamine 254000.00 181000.00 179000.00 219000.00 357000.00 5920.00 285000.00 224000.00 171000.00 106000.00 231000.00 354000.00 318000.00 284000.00 207000.00 23600.00 417000.00 Phthalate 197000.00 277000.00 226000.00 205000.00 198000.00 178000.00 117000.00 141000.00 720000.00 761000.00 839000.00 9060.00 8850.00 479000.00 646000.00 409000.00 507000.00 Phytuberin_1 136000.00 139000.00 135000.00 143000.00 141000.00 142000.00 138000.00 136000.00 115000.00 114000.00 110000.00 127000.00 140000.00 124000.00 132000.00 136000.00 148000.00 Phytuberin_2 23900.00 22400.00 20900.00 16200.00 44900.00 36100.00 55900.00 25700.00 12200.00 46300.00 109000.00 62500.00 18900.00 21700.00 108000.00 47000.00 42000.00 Pimelate 339000.00 228000.00 290000.00 269000.00 445000.00 561000.00 282000.00 333000.00 2120000.00 1990000.00 153000.00 12600.00 111000.00 129000.00 278000.00 295000.00 Pirbuterol 55300.00 2350000.00 68600.00 70000.00 93800.00 95700.00 3930000.00 91200.00 71000.00 68700.00 104000.00 49300.00 2050000.00 53400.00 50400.00 63300.00 67600.00 Portulacaxanthin III 7200000.00 107000.00 1910000.00 196000.00 1240000.00 4630000.00 867000.00 1340000.00 352000.00 37000.00 37900.00 30000.00 81200.00 141000.00 1010000.00 69900.00 141000.00 Precocene II 60600.00 55500.00 59800.00 57800.00 57500.00 57000.00 55400.00 55700.00 42300.00 41700.00 36500.00 49100.00 51100.00 47900.00 50800.00 56300.00 59900.00 Pregnenolone acetate_1 72700.00 165000.00 533000.00 534000.00 237000.00 142000.00 131000.00 62600.00 643000.00 601000.00 428000.00 72200.00 101000.00 452000.00 131000.00 74100.00 242000.00 Pregnenolone acetate_2 72400.00 63800.00 22000.00 54600.00 16000.00 126000.00 133000.00 118000.00 162000.00 145000.00 36400.00 96100.00 104000.00 15600.00 18000.00 Prinomide 1510000.00 1200000.00 1460000.00 1640000.00 77500.00 79300.00 41800.00 2110000.00 358000.00 437000.00 646000.00 1060000.00 1130000.00 346000.00 358000.00 262000.00 850000.00 Proclavaminic acid 153000.00 292000.00 504000.00 523000.00 24000.00 19600.00 476000.00 476000.00 167000.00 182000.00 70000.00 2930000.00 2830000.00 2990000.00 2800000.00 2400000.00 2440000.00 Proline 3830000.00 3800000.00 5360000.00 5340000.00 4380000.00 4520000.00 3890000.00 3630000.00 5310000.00 5600000.00 6760000.00 6670000.00 6570000.00 4750000.00 4500000.00 5120000.00 4670000.00 Promegestone_1 760000.00 690000.00 77700.00 84300.00 928000.00 1070000.00 2930000.00 1160000.00 196000.00 4590000.00 194000.00 206000.00 88100.00 4440000.00 2690000.00 617000.00 397000.00 Promegestone_2 56800.00 79000.00 7410.00 39500.00 61800.00 13100.00 20500.00 151000.00 253000.00 181000.00 108000.00 346000.00 373000.00 37600.00 47600.00 Propofol 379000.00 325000.00 614000.00 650000.00 86000.00 81800.00 202000.00 194000.00 39100.00 11500.00 11600.00 1240000.00 526000.00 29100.00 14400.00 511000.00 532000.00 Prostaglandin B1 102000.00 255000.00 395000.00 180000.00 266000.00 326000.00 180000.00 281000.00 1740000.00 1810000.00 1900000.00 521000.00 686000.00 944000.00 1010000.00 174000.00 226000.00 Prostaglandin H2_1 119000.00 53400.00 91700.00 190000.00 192000.00 82500.00 60200.00 21800.00 252000.00 100000.00 101000.00 7980.00 77900.00 195000.00 95500.00 57300.00 48900.00 Prostaglandin H2_2 11000.00 32500.00 24000.00 195000.00 251000.00 25400.00 52000.00 102000.00 108000.00 166000.00 27300.00 70100.00 Pseudopelletierine 1460000.00 1560000.00 41200.00 35300.00 33200.00 32200.00 2090000.00 2210000.00 1680000.00 1570000.00 136000.00 1640000.00 2130000.00 1290000.00 1390000.00 59200.00 61800.00 Pulcherriminic acid 4860000.00 11100000.00 5290000.00 2520000.00 3900000.00 2300000.00 3690000.00 4260000.00 5990000.00 9040000.00 3590000.00 203000.00 193000.00 4860000.00 5900000.00 11200000.00 15900000.00 Pyrene-4,5-dione 377000.00 422000.00 119000.00 80400.00 35300.00 84000.00 169000.00 363000.00 1040000.00 930000.00 49200.00 251000.00 307000.00 92400.00 843000.00 88100.00 287000.00 Pyridoxal_1 1340000.00 765000.00 1860000.00 27400.00 28700.00 22900.00 867000.00 27000.00 1190000.00 478000.00 489000.00 1320000.00 25100.00 779000.00 955000.00 1240000.00 1360000.00 Pyridoxal_2 1040000.00 592000.00 413000.00 19000.00 66000.00 402000.00 223000.00 240000.00 640000.00 103000.00 194000.00 350000.00 148000.00 149000.00 166000.00 277000.00 402000.00 Pyridoxal_3 328000.00 530000.00 207000.00 343000.00 300000.00 356000.00 285000.00 112000.00 140000.00 438000.00 75100.00 342000.00 222000.00 99900.00 188000.00 147000.00 224000.00 Pyridoxal_4 104000.00 91900.00 117000.00 130000.00 123000.00 127000.00 92600.00 88700.00 62000.00 63100.00 67100.00 92400.00 89600.00 56300.00 51900.00 87700.00 84600.00 Pyridoxamine_1 726000.00 320000.00 587000.00 534000.00 498000.00 637000.00 483000.00 294000.00 736000.00 18900.00 693000.00 20100.00 17400.00 61600.00 626000.00 689000.00 707000.00 Pyridoxamine_2 99100.00 13200.00 61600.00 6430.00 27400.00 14000.00 149000.00 67700.00 97500.00 15500.00 10200.00 33600.00 22000.00 37200.00 83700.00 15100.00 78900.00 Pyrimethanil 469000.00 664000.00 1660000.00 834000.00 537000.00 378000.00 409000.00 816000.00 746000.00 1500000.00 2950000.00 269000.00 785000.00 1530000.00 1340000.00 780000.00 369000.00 Quinoxaline-2-carboxylic acid 59600000.00 42200000.00 35900000.00 47000.00 28800000.00 28800000.00 39500000.00 58000000.00 28000000.00 22000000.00 19300000.00 22700000.00 23900000.00 22700000.00 22000.00 34500000.00 34100000.00 Rehmaionoside C 13400.00 17000.00 29000.00 15000.00 37300.00 1910000.00 555000.00 206000.00 226000.00 1230000.00 1160000.00 49700.00 69200.00 Retinal 8170.00 11600.00 7210.00 26800.00 19200.00 8350.00 18200.00 30800.00 Retinoate_1 125000.00 104000.00 987000.00 1480000.00 391000.00 251000.00 1140000.00 963000.00 1580000.00 2400000.00 145000.00 17600.00 9300.00 2070000.00 1450000.00 12900.00 31100.00 Retinoate_2 15100.00 116000.00 206000.00 146000.00 127000.00 51700.00 151000.00 147000.00 131000.00 101000.00 104000.00 1100000.00 Retinoate_3 15100.00 13000.00 116000.00 243000.00 89800.00 103000.00 51700.00 151000.00 78800.00 75700.00 40900.00 83900.00 80500.00 Retinoate_4 15200.00 19000.00 15000.00 23600.00 12700.00 76600.00 159000.00 66000.00 113000.00 240000.00 Retinoate_5 5150.00 12300.00 14200.00 186000.00 56500.00 170000.00 20600.00 309000.00 Rhodanine 440000.00 150000.00 90100.00 129000.00 169000.00 173000.00 165000.00 304000.00 41100.00 17500.00 178000.00 366000.00 112000.00 459000.00 302000.00 230000.00 86900.00 Riboflavin 451000.00 463000.00 970000.00 877000.00 529000.00 593000.00 589000.00 530000.00 29600.00 31900.00 46200.00 331000.00 375000.00 1680000.00 1960000.00 191000.00 190000.00 Saccharin sodium anhydrous 46600.00 2700000.00 56800.00 57800.00 58400.00 3710000.00 3160000.00 45900.00 1550000.00 38900.00 2820000.00 43200.00 40500.00 1650000.00 29100.00 2410000.00 2130000.00 S-Allyl-L-cysteine 1930000.00 1750000.00 1120000.00 1220000.00 1580000.00 1710000.00 1020000.00 923000.00 1760000.00 1900000.00 978000.00 2880000.00 2600000.00 1570000.00 1360000.00 2290000.00 2110000.00 Sannamycin A_1 357000.00 552000.00 72900.00 152000.00 106000.00 100000.00 2370000.00 63300.00 19900.00 1170000.00 940000.00 Sannamycin A_2 12800.00 538000.00 6300.00 11400.00 12700.00 31300.00 412000.00 665000.00 78400.00 49300.00 Schizandrin C 561000.00 478000.00 439000.00 580000.00 18600.00 23900.00 488000.00 286000.00 2740000.00 64800.00 3630000.00 767000.00 257000.00 3980000.00 1880000.00 684000.00 252000.00 Sebacic acid 557000.00 62300.00 2450000.00 1050000.00 896000.00 1130000.00 148000.00 63200.00 928000.00 185000.00 1120000.00 414000.00 3610000.00 467000.00 502000.00 52700.00 311000.00 Serotonin 1970000.00 1840000.00 2020000.00 2190000.00 54900.00 3550000.00 2110000.00 2170000.00 237000.00 230000.00 1040000.00 409000.00 397000.00 953000.00 1040000.00 2130000.00 33400.00 S-Methyl-L-methionine 44400.00 11800.00 122000.00 418000.00 33800.00 29300.00 117000.00 90600.00 77900.00 172000.00 354000.00 74700.00 35800.00 118000.00 56300.00 10300.00 19300.00 Sodium chlorate 9510000.00 8540000.00 11300000.00 11900000.00 13600000.00 236000.00 12700000.00 11800000.00 141000.00 9650000.00 15200000.00 10800000.00 9450000.00 12700000.00 10800000.00 11200000.00 9880000.00 Spermidine 297000.00 321000.00 1200000.00 1220000.00 830000.00 815000.00 609000.00 644000.00 118000.00 124000.00 345000.00 237000.00 239000.00 226000.00 195000.00 604000.00 627000.00 Spermine 130000.00 164000.00 75300.00 81300.00 1120000.00 1060000.00 41900.00 49600.00 56100.00 48500.00 404000.00 20100.00 37300.00 275000.00 171000.00 1180000.00 1200000.00 Sphinganine 172000.00 1270000.00 340000.00 46100.00 272000.00 997000.00 1940000.00 222000.00 5430000.00 238000.00 346000.00 1340000.00 239000.00 745000.00 4280000.00 941000.00 546000.00 Sphingosine_1 44900.00 50100.00 89700.00 96100.00 1880000.00 2130000.00 59900.00 58000.00 507000.00 486000.00 1660000.00 39300.00 2540000.00 288000.00 328000.00 1770000.00 1780000.00 Sphingosine_2 166000.00 314000.00 137000.00 227000.00 120000.00 134000.00 275000.00 138000.00 1120000.00 916000.00 1570000.00 6010.00 295000.00 679000.00 681000.00 123000.00 200000.00 Sphingosine 1-phosphate 1870000.00 1810000.00 490000.00 554000.00 57000.00 91200.00 263000.00 237000.00 373000.00 714000.00 44300.00 1970000.00 119000.00 386000.00 1240000.00 880000.00 SR95531 433000.00 461000.00 398000.00 432000.00 149000.00 169000.00 311000.00 307000.00 626000.00 614000.00 543000.00 535000.00 536000.00 445000.00 465000.00 424000.00 459000.00 Streptobiosamine 826000.00 926000.00 598000.00 585000.00 163000.00 708000.00 1060000.00 833000.00 1570000.00 1770000.00 110000.00 35300.00 1850000.00 1280000.00 1400000.00 773000.00 924000.00 Succinate_1 1820000.00 50700.00 42700.00 42400.00 47300.00 2370000.00 2890000.00 2570000.00 42000.00 2540000.00 43800.00 3230000.00 63000.00 40100.00 43600.00 2360000.00 3070000.00 Succinate_2 2940000.00 52800.00 58100.00 47800.00 80300.00 74300.00 68100.00 60200.00 34500.00 1690000.00 27700.00 2090000.00 37600.00 33400.00 36700.00 2160000.00 2100000.00 Succinic anhydride_1 1290000.00 1670000.00 1710000.00 930000.00 1250000.00 737000.00 1910000.00 231000.00 1110000.00 1170000.00 36200.00 2160000.00 1460000.00 1690000.00 1600000.00 1950000.00 1180000.00 Succinic anhydride_2 718000.00 727000.00 741000.00 750000.00 1060000.00 1070000.00 991000.00 907000.00 422000.00 461000.00 364000.00 460000.00 476000.00 539000.00 518000.00 535000.00 514000.00 Sulcatone 264000.00 503000.00 351000.00 198000.00 343000.00 209000.00 308000.00 607000.00 120000.00 2530000.00 255000.00 379000.00 572000.00 3180000.00 184000.00 349000.00 623000.00 Taurine_1 348000.00 340000.00 445000.00 418000.00 791000.00 804000.00 453000.00 463000.00 590000.00 602000.00 924000.00 347000.00 343000.00 33400000.00 548000.00 409000.00 423000.00 Taurine_2 445000.00 216000.00 39700.00 18800.00 462000.00 525000.00 411000.00 393000.00 327000.00 1280000.00 1320000.00 292000.00 380000.00 Taurocholate_1 60900000.00 20600000.00 354000.00 175000.00 20800000.00 694000.00 211000.00 87500.00 267000000.00 677000000.00 233000000.00 123000000.00 62300000.00 863000000.00 246000000.00 42700.00 146000.00 Taurocholate_2 102000000.00 50300000.00 2160000.00 2640000.00 28700000.00 42500000.00 14200.00 45800.00 27100000.00 26500000.00 19500000.00 259000000.00 141000000.00 21700000.00 663000000.00 34900.00 Taurodeoxycholate_1 2630000.00 2640000.00 62300.00 101000.00 249000.00 104000.00 5590000.00 5620000.00 3890000.00 195000.00 233000.00 4310000.00 4320000.00 13700.00 Taurodeoxycholate_2 86300.00 60100.00 12600.00 9710.00 13400.00 13300000.00 31900000.00 8160000.00 177000.00 31600.00 56300000.00 11700000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_1 1160000.00 1410000.00 893000.00 1170000.00 15600.00 129000.00 851000.00 716000.00 132000.00 122000.00 109000.00 438000.00 950000.00 102000.00 109000.00 544000.00 764000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_2 1150000.00 1010000.00 669000.00 1060000.00 15600.00 13100.00 178000.00 339000.00 165000.00 154000.00 125000.00 638000.00 596000.00 110000.00 106000.00 261000.00 503000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_3 56800.00 107000.00 611000.00 743000.00 105000.00 45600.00 336000.00 340000.00 13400.00 10300.00 20400.00 12700.00 21100.00 8630.00 8920.00 21100.00 10700.00 Terbufos 2500000.00 43900.00 911000.00 172000.00 39700.00 95200.00 1080000.00 56300.00 507000.00 1310000.00 2070000.00 3080000.00 2150000.00 36600.00 52300.00 Terbutaline_1 204000.00 117000.00 15000.00 88800.00 82400.00 140000.00 106000.00 116000.00 114000.00 295000.00 18800.00 159000.00 38500.00 21900.00 49100.00 25000.00 42800.00 Terbutaline_2 69300.00 78500.00 60300.00 27600.00 167000.00 216000.00 41700.00 115000.00 14600.00 16000.00 25900.00 13000.00 57100.00 59100.00 Terpendole K 839000.00 716000.00 244000.00 663000.00 15400.00 119000.00 81100.00 1210000.00 720000.00 42100.00 1420000.00 1320000.00 208000.00 87100.00 302000.00 112000.00 Tetrahydropteridine 322000.00 319000.00 383000.00 407000.00 470000.00 496000.00 801000.00 758000.00 492000.00 526000.00 594000.00 347000.00 304000.00 567000.00 561000.00 114000.00 101000.00 Tetralin_1 114000.00 103000.00 154000.00 151000.00 120000.00 116000.00 120000.00 122000.00 148000.00 152000.00 145000.00 169000.00 157000.00 101000.00 101000.00 155000.00 166000.00 Tetralin_2 71900.00 67200.00 78400.00 74900.00 61100.00 54500.00 71800.00 66900.00 69400.00 75300.00 53000.00 88600.00 88000.00 53300.00 47600.00 86000.00 81900.00 Thiomorpholine 3-carboxylate 216000.00 223000.00 291000.00 286000.00 458000.00 455000.00 223000.00 227000.00 242000.00 231000.00 115000.00 226000.00 234000.00 137000.00 148000.00 188000.00 201000.00 THTA 191000.00 134000.00 202000.00 151000.00 8640.00 48500.00 257000.00 343000.00 6290.00 430000.00 98500.00 229000.00 4960.00 10500.00 10300.00 163000.00 274000.00 THTC 19400000.00 19500000.00 6760000.00 6550000.00 5300000.00 5400000.00 15900000.00 18100000.00 55800000.00 52100000.00 4800000.00 14400000.00 15200000.00 41200000.00 43700000.00 13000000.00 14000000.00 Thymidine 1070000.00 1090000.00 805000.00 1000000.00 880000.00 940000.00 1290000.00 1190000.00 909000.00 1070000.00 567000.00 1040000.00 1010000.00 939000.00 726000.00 1110000.00 1050000.00 Thymine_1 1410000.00 1680000.00 64900.00 65500.00 1570000.00 1590000.00 41400.00 42500.00 1110000.00 631000.00 29100.00 941000.00 1100000.00 1090000.00 999000.00 966000.00 895000.00 Thymine_2 273000.00 256000.00 244000.00 225000.00 219000.00 239000.00 281000.00 269000.00 237000.00 236000.00 167000.00 287000.00 293000.00 244000.00 245000.00 241000.00 238000.00 Timolol 1450000.00 1380000.00 231000.00 927000.00 457000.00 433000.00 770000.00 517000.00 35900.00 38700.00 76100.00 77200.00 79600.00 874000.00 1070000.00 2150000.00 2180000.00 Tolmetin 157000.00 174000.00 334000.00 333000.00 221000.00 222000.00 470000.00 529000.00 156000.00 159000.00 216000.00 199000.00 197000.00 405000.00 462000.00 520000.00 568000.00 Tolmetin sodium 62500000.00 265000.00 16700.00 62300000.00 1830000.00 99000000.00 122000000.00 46800.00 12500.00 66800000.00 131000.00 29300000.00 1530000.00 4690000.00 Tolylacetonitrile 67000.00 4170000.00 4490000.00 4620000.00 4270000.00 4210000.00 55700.00 3590000.00 83200.00 5290000.00 1810000.00 112000.00 7150000.00 3450000.00 3470000.00 5280000.00 87600.00 Toxyl angelate_1 1450000.00 1660000.00 765000.00 854000.00 141000.00 146000.00 692000.00 607000.00 55800.00 60800.00 3290000.00 2660000.00 2590000.00 1200000.00 1230000.00 1460000.00 1430000.00 Toxyl angelate_2 2020000.00 131000.00 24600.00 77800.00 120000.00 922000.00 13400.00 164000.00 5850000.00 250000.00 2580000.00 222000.00 4550000.00 381000.00 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 80000.00 65000.00 44500.00 52000.00 488000.00 648000.00 1460000.00 1130000.00 63500.00 70200.00 1910000.00 62500.00 3150000.00 1330000.00 1240000.00 1650000.00 1680000.00 trans-Cinnamate_1 850000.00 774000.00 774000.00 13600.00 832000.00 15000.00 635000.00 681000.00 19500.00 913000.00 721000.00 828000.00 985000.00 15700.00 15700.00 994000.00 996000.00 trans-Cinnamate_2 794000.00 555000.00 429000.00 537000.00 571000.00 571000.00 472000.00 577000.00 661000.00 625000.00 556000.00 30500.00 1230000.00 611000.00 627000.00 500000.00 541000.00 Tremetone 370000.00 121000.00 98300.00 177000.00 63000.00 34900.00 59200.00 43800.00 87200.00 171000.00 63800.00 308000.00 743000.00 83700.00 68200.00 348000.00 217000.00 Tris(butoxyethyl)phosphate 533000.00 531000.00 358000.00 458000.00 1520000.00 67900.00 78200.00 1810000.00 596000.00 165000.00 422000.00 325000.00 1960000.00 1130000.00 1200000.00 Trp-P-1_1 17300.00 15800.00 181000.00 202000.00 60300.00 70600.00 140000.00 130000.00 221000.00 270000.00 703000.00 301000.00 351000.00 324000.00 342000.00 11600.00 14900.00 Trp-P-1_2 126000.00 121000.00 78300.00 83900.00 103000.00 100000.00 121000.00 125000.00 122000.00 124000.00 115000.00 123000.00 134000.00 96300.00 103000.00 90400.00 91900.00 Tussilagine 2270000.00 1120000.00 635000.00 766000.00 695000.00 1160000.00 1280000.00 1870000.00 1630000.00 1930000.00 807000.00 1160000.00 1270000.00 701000.00 775000.00 1200000.00 773000.00 Tyramine_1 94800.00 106000.00 104000.00 101000.00 108000.00 105000.00 95700.00 107000.00 145000.00 131000.00 114000.00 125000.00 128000.00 125000.00 126000.00 113000.00 114000.00 Tyramine_2 366000.00 346000.00 23400.00 19600.00 34900.00 26700.00 11700.00 497000.00 450000.00 462000.00 25800.00 342000.00 30800.00 396000.00 560000.00 306000.00 429000.00 Tyrosine 9630000.00 9630000.00 10400000.00 10800000.00 9490000.00 9740000.00 8410000.00 8380000.00 13000000.00 13500000.00 9800000.00 14400000.00 13800000.00 11400000.00 11600000.00 13100000.00 13000000.00 Ubenimex 42100.00 39800.00 71900.00 43100.00 8870.00 5910.00 21800.00 126000.00 54500.00 10200.00 21000.00 83600.00 130000.00 33300.00 15800.00 39800.00 Uracil_1 11600000.00 11100000.00 140000.00 11500000.00 8960000.00 9940000.00 149000.00 17000000.00 9010000.00 11100000.00 8310000.00 13100000.00 148000.00 10900000.00 8290000.00 9200000.00 10000000.00 Uracil_2 595000.00 553000.00 1170000.00 1150000.00 932000.00 951000.00 1680000.00 1600000.00 9910000.00 119000.00 702000.00 220000.00 218000.00 133000.00 117000.00 254000.00 223000.00 Uracil_3 249000.00 252000.00 560000.00 545000.00 491000.00 496000.00 923000.00 894000.00 423000.00 446000.00 1100000.00 460000.00 457000.00 503000.00 499000.00 378000.00 373000.00 Urate 3140000.00 3280000.00 109000.00 103000.00 3530000.00 3530000.00 2570000.00 2560000.00 1270000.00 1330000.00 2010000.00 750000.00 756000.00 1550000.00 1590000.00 1740000.00 1770000.00 Uridine_1 69200.00 70200.00 138000.00 145000.00 119000.00 124000.00 241000.00 228000.00 122000.00 127000.00 288000.00 124000.00 119000.00 140000.00 143000.00 99300.00 106000.00 Uridine_2 147000.00 151000.00 89500.00 94000.00 89500.00 85000.00 103000.00 111000.00 53200.00 52000.00 42300.00 44900.00 47700.00 38100.00 44500.00 42800.00 45600.00 Urocanate_1 138000.00 132000.00 3730000.00 3960000.00 72300.00 71800.00 115000.00 105000.00 3370000.00 3290000.00 2900000.00 4430000.00 4360000.00 2910000.00 169000000.00 102000.00 102000.00 Urocanate_2 33200.00 36900.00 2660000.00 3140000.00 36900.00 35600.00 92100.00 3580000.00 9820000.00 13300000.00 29400000.00 122000.00 118000.00 7640000.00 7290000.00 48700.00 51500.00 Urocanate_3 43200.00 42600.00 1260000.00 1200000.00 2580000.00 2520000.00 2010000.00 2020000.00 2470000.00 2430000.00 3320000.00 3250000.00 52600.00 3020000.00 54800.00 47500.00 48000.00 Urocanate_4 260000.00 243000.00 1620000.00 1720000.00 86400.00 94700.00 1260000.00 1200000.00 3490000.00 3860000.00 12500000.00 1630000.00 1600000.00 3100000.00 2820000.00 297000.00 285000.00 Virol B 12000.00 10500.00 146000.00 261000.00 233000.00 158000.00 67800.00 194000.00 795000.00 772000.00 190000.00 475000.00 237000.00 Vulgaxanthin-I_1 1160000.00 107000.00 57600.00 19800.00 251000.00 530000.00 1110000.00 1360000.00 603000.00 721000.00 825000.00 539000.00 982000.00 Vulgaxanthin-I_2 324000.00 456000.00 166000.00 107000.00 704000.00 499000.00 288000.00 352000.00 3090000.00 257000.00 510000.00 919000.00 465000.00 13800.00 Wyerone 111000.00 86900.00 79900.00 14500.00 30200.00 63600.00 12000.00 844000.00 235000.00 57800.00 37700.00 1510000.00 1510000.00 13700.00 Xanomeline 5990000.00 4910000.00 4980000.00 5570000.00 1300000.00 1550000.00 6830000.00 120000.00 140000.00 146000.00 5250000.00 166000.00 155000.00 146000.00 141000.00 131000.00 120000.00 Xylobiose 8030.00 12900.00 65200.00 69600.00 66100.00 65600.00 56200.00 62000.00 49800.00 12200.00 41800.00 1880000.00 89100.00 82700.00 Zearalenone 2300000.00 1290000.00 51700.00 82100.00 823000.00 949000.00 14600.00 440000.00 437000.00 395000.00 4250000.00 2500000.00 440000.00 458000.00 Zeatin 310000.00 326000.00 258000.00 280000.00 357000.00 363000.00 303000.00 305000.00 423000.00 429000.00 490000.00 369000.00 383000.00 332000.00 344000.00 295000.00 290000.00 Zingerone 489000.00 511000.00 608000.00 562000.00 641000.00 620000.00 760000.00 826000.00 784000.00 745000.00 717000.00 443000.00 485000.00 681000.00 734000.00 490000.00 544000.00 Zinnimidine_1 591000.00 579000.00 702000.00 512000.00 655000.00 637000.00 590000.00 654000.00 587000.00 230000.00 474000.00 556000.00 9350.00 715000.00 695000.00 569000.00 656000.00 Zinnimidine_2 223000.00 353000.00 388000.00 335000.00 418000.00 310000.00 340000.00 470000.00 256000.00 251000.00 134000.00 260000.00 6040.00 249000.00 136000.00 300000.00 355000.00 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