#METABOLOMICS WORKBENCH amitch_20160113_9624731_mwtab.txt DATATRACK_ID:479 kenanazam_20160114_115739 STUDY_ID:ST000311 ANALYSIS_ID:AN000495 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 NEGATIVE MS:MS_COMMENTS HESI Negative 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 133000.00 110000.00 1020000.00 132000.00 116000.00 40700.00 82300.00 295000.00 442000.00 (-)-Jolkinol A 29100.00 (+)-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 69600.00 80100.00 62800.00 (+)-Bornane-2,5-dione_3 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 (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 108000.00 11100.00 10900.00 73900.00 82600.00 90100.00 223000.00 176000.00 240000.00 661000.00 29800.00 8550.00 205000.00 317000.00 14800.00 15200.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1 376000.00 698000.00 1200000.00 1350000.00 20700.00 33400.00 342000.00 94400.00 11800000.00 9050000.00 3950000.00 3750000.00 2280000.00 6090000.00 141000.00 968000.00 1560000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2 297000.00 222000.00 467000.00 602000.00 18400.00 14000.00 55700.00 273000.00 92100.00 96200.00 25500.00 18400.00 1010000.00 55000.00 48300.00 751000.00 922000.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3 121000.00 122000.00 67600.00 55200.00 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_4 325000.00 280000.00 196000.00 15200.00 11700.00 42200.00 101000.00 49400.00 55000.00 27200.00 143000.00 3210.00 29900.00 31800.00 62400.00 40700.00 (6Z,9Z,12Z)-Octadecatrienoic acid_1 54600.00 3020000.00 6900000.00 6760000.00 2750000.00 2710000.00 3150000.00 3310000.00 4310000.00 228000.00 299000.00 2110000.00 5050000.00 6770000.00 3740000.00 2940000.00 3090000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_2 2780000.00 3020000.00 17900.00 19800.00 2750000.00 391000.00 321000.00 3310000.00 12800000.00 1260000.00 14200000.00 4490000.00 539000.00 6770000.00 3740000.00 2940000.00 3090000.00 (6Z,9Z,12Z)-Octadecatrienoic acid_3 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 1120000.00 947000.00 33700.00 56700.00 614000.00 504000.00 208000.00 219000.00 236000.00 1110000.00 1700000.00 201000.00 206000.00 832000.00 543000.00 (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 162000.00 140000.00 30200.00 292000.00 250000.00 117000.00 109000.00 131000.00 1040000.00 637000.00 3190000.00 3960000.00 997000.00 338000.00 (9Z)-Hexadecenoic acid_3 200000.00 439000.00 69200.00 93200.00 27000.00 184000.00 31300.00 219000.00 441000.00 7660.00 305000.00 180000.00 263000.00 167000.00 359000.00 86900.00 277000.00 (9Z)-Hexadecenoic acid_4 378000.00 465000.00 293000.00 249000.00 98300.00 49300.00 65800.00 70200.00 12200.00 12700.00 11200.00 166000.00 144000.00 257000.00 298000.00 200000.00 163000.00 (9Z)-Octadecenoic acid 4160000.00 2730000.00 3080000.00 1130000.00 126000.00 704000.00 750000.00 1330000.00 17400000.00 28100000.00 439000.00 4050000.00 4100000.00 17500000.00 17200000.00 2220000.00 1610000.00 (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)-3-((R)-3-Hydroxybutanoyloxy)butanoate 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 487000.00 191000.00 152000.00 6020.00 5450.00 5430.00 413000.00 1250000.00 1240000.00 71100.00 416000.00 248000.00 986000.00 1000000.00 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 3470000.00 4020000.00 1300000.00 1310000.00 1250000.00 1190000.00 3250000.00 3130000.00 8610000.00 9170000.00 71400.00 5670.00 3130000.00 6130000.00 7110000.00 2730000.00 2950000.00 10-Desacetyltaxuyunnanin C 7210000.00 139000.00 233000.00 728000.00 1550000.00 3310000.00 166000000.00 128000000.00 124000000.00 316000.00 404000.00 132000000.00 130000000.00 10E,12E-tetradecadiene-4,6-diynoic acid 201000.00 154000.00 334000.00 318000.00 199000.00 433000.00 85200.00 83800.00 5500.00 301000.00 178000.00 167000.00 212000.00 102000.00 338000.00 128000.00 143000.00 10-fluoro-capric acid_1 1810000.00 1730000.00 1920000.00 2080000.00 1810000.00 2200000.00 2350000.00 2140000.00 75900.00 72200.00 2460000.00 2060000.00 2060000.00 2280000.00 2180000.00 2080000.00 2130000.00 10-fluoro-capric acid_2 16300.00 10-fluoro-capric acid_3 9930.00 9610.00 10-fluoro-capric acid_4 9240.00 10-oxo-nonadecanoic acid 39900.00 224000.00 157000.00 76100.00 35000.00 75400.00 64600.00 27400.00 111000.00 101000.00 46900.00 68300.00 129000.00 1900000.00 2330000.00 35700.00 76600.00 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 380000.00 401000.00 335000.00 362000.00 498000.00 384000.00 493000.00 496000.00 383000.00 538000.00 577000.00 902000.00 945000.00 844000.00 808000.00 43000.00 43900.00 11-Chloro-8E,10E-undecadien-1-ol 19000.00 57100.00 111000.00 90800.00 15300.00 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 14'-apo-beta-Carotenal 5030.00 16-bromo-9E-hexadecenoic acid 38700.00 1'-Acetoxyeugenol acetate_1 3310000.00 9400000.00 14100000.00 2230000.00 12900000.00 11100000.00 220000.00 246000.00 3030000.00 55100.00 67300.00 118000.00 139000.00 2880000.00 3620000.00 209000.00 14400000.00 1'-Acetoxyeugenol acetate_2 730000.00 19400.00 359000.00 332000.00 395000.00 357000.00 412000.00 331000.00 15300.00 16200.00 12600.00 142000.00 127000.00 363000.00 315000.00 1-Aminocyclopropane-1-carboxylate 131000.00 7240000.00 9030000.00 107000.00 6320000.00 102000.00 89300.00 110000.00 8130000.00 15900000.00 128000.00 10300000.00 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 4390000.00 4850000.00 1380000.00 4350000.00 4740000.00 74400.00 83600.00 5200000.00 3950000.00 5540000.00 90600.00 4720000.00 86400.00 4940000.00 91000.00 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 4400000.00 4480000.00 3210000.00 3590000.00 189000.00 150000.00 3400000.00 2940000.00 109000.00 122000.00 2310000.00 110000.00 104000.00 3890000.00 74500.00 4350000.00 3960000.00 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 4570000.00 137000.00 6420000.00 6770000.00 90600.00 95000.00 5020000.00 2120000.00 1-Tridecene-3,5,7,9,11-pentayne 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 2-(3'-Methylthio)propylmalic acid 95800.00 2-(6'-Methylthio)hexylmalic acid 6570000.00 125000.00 461000.00 480000.00 362000.00 19900000.00 22100000.00 400000.00 1470000.00 1360000.00 12300000.00 1660000.00 1930000.00 1120000.00 24000.00 2800000.00 3360000.00 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 5590000.00 2700000.00 310000.00 499000.00 2530000.00 2500000.00 60900.00 14600.00 441000.00 439000.00 425000.00 7660000.00 4860000.00 422000.00 458000.00 19800.00 13400.00 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_1 1020000.00 956000.00 180000.00 169000.00 425000.00 447000.00 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 10900.00 304000.00 16500.00 44500.00 10600.00 36700.00 195000.00 2,3,5-Trihydroxytoluene 267000.00 271000.00 415000.00 488000.00 76500.00 79300.00 538000.00 562000.00 919000.00 937000.00 50500.00 418000.00 438000.00 749000.00 614000.00 155000.00 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 287000.00 118000.00 46200.00 85600.00 107000.00 4490.00 243000.00 132000.00 73200.00 210000.00 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 4760000.00 5600000.00 4730000.00 3020000.00 3860000.00 3150000.00 4010000.00 2910000.00 3700000.00 3870000.00 2840000.00 4820000.00 3350000.00 109000.00 4060000.00 3280000.00 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 89300.00 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 204000.00 331000.00 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_3 9440.00 46300.00 11000.00 9410.00 6910.00 8310.00 9210.00 57000.00 164000.00 101000.00 164000.00 56400.00 116000.00 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 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 564000.00 841000.00 773000.00 14300.00 14600.00 342000.00 320000.00 25000.00 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 815000.00 585000.00 724000.00 732000.00 713000.00 755000.00 883000.00 17800.00 46100.00 16800.00 486000.00 565000.00 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 2E,4Z-Heptadien-1-ol 349000.00 802000.00 349000.00 176000.00 403000.00 253000.00 381000.00 873000.00 67100.00 1430000.00 333000.00 622000.00 916000.00 1860000.00 128000.00 554000.00 988000.00 2-Ethylhexyl phthalate_1 309000.00 558000.00 1100000.00 1050000.00 373000.00 5700.00 267000.00 119000.00 119000.00 3710.00 30400.00 195000.00 264000.00 75000.00 1060000.00 729000.00 590000.00 2-Ethylhexyl phthalate_2 415000.00 654000.00 303000.00 8230.00 381000.00 8100.00 7080.00 8730.00 401000.00 246000.00 424000.00 6730.00 176000.00 5600.00 555000.00 7320.00 440000.00 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-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 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-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-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid 593000.00 1390000.00 887000.00 921000.00 20300.00 11200.00 465000.00 419000.00 48100.00 48200.00 50100.00 51000.00 1820000.00 1750000.00 34200.00 320000.00 725000.00 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 2R-aminoheptanoic acid_1 42800.00 6320000.00 9190000.00 9320000.00 7750000.00 7930000.00 3550000.00 3560000.00 7890000.00 7530000.00 7210000.00 10500000.00 11200000.00 6110000.00 6130000.00 9130000.00 9050000.00 2R-aminoheptanoic acid_2 59900.00 65500.00 1680000.00 2180000.00 1820000.00 1600000.00 68600.00 68600.00 2270000.00 1440000.00 1340000.00 1490000.00 536000.00 969000.00 754000.00 1140000.00 276000.00 2R-aminoheptanoic acid_3 752000.00 750000.00 1010000.00 1010000.00 912000.00 904000.00 992000.00 1060000.00 1310000.00 1280000.00 1130000.00 1220000.00 1270000.00 1060000.00 1100000.00 1240000.00 1280000.00 2-Thiophenesulfonamide 14900000.00 5720000.00 13500000.00 13800000.00 280000.00 9520000.00 8690000.00 283000.00 11200000.00 6480000.00 3560000.00 14500000.00 7220000.00 6910000.00 5240000.00 500000.00 13500000.00 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 70400.00 74600.00 63200.00 61300.00 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 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 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_1 1280000.00 1260000.00 1340000.00 1280000.00 1230000.00 1330000.00 454000.00 1130000.00 1210000.00 32300.00 1150000.00 980000.00 567000.00 1160000.00 1210000.00 975000.00 1180000.00 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_2 6860.00 42500.00 68500.00 81100.00 13800.00 12600.00 49100.00 38600.00 73400.00 70700.00 2160000.00 106000.00 73500.00 2600000.00 3120000.00 110000.00 37000.00 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_3 95600.00 23300.00 29000.00 41400.00 18100.00 46200.00 42600.00 1330000.00 251000.00 279000.00 1500000.00 1380000.00 42700.00 65100.00 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_4 9330.00 10800.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 83800.00 86400.00 19700.00 20600.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 37300.00 36800.00 48600.00 56200.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3 8620.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_4 7180.00 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_5 6010.00 3-amino-octanoic acid_1 6200000.00 389000000.00 7190000.00 6960000.00 364000000.00 362000000.00 463000000.00 7390000.00 4520000.00 267000000.00 137000000.00 231000000.00 236000000.00 4060000.00 4160000.00 238000000.00 249000000.00 3-amino-octanoic acid_2 4980000.00 5040000.00 4040000.00 3740000.00 3100000.00 2740000.00 3800000.00 3930000.00 120000.00 116000.00 167000.00 132000.00 133000.00 107000.00 114000.00 118000.00 121000.00 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 1450000.00 1550000.00 1300000.00 1270000.00 1180000.00 1080000.00 1150000.00 1210000.00 1660000.00 1630000.00 967000.00 1550000.00 1550000.00 1040000.00 1120000.00 1320000.00 1390000.00 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 658000.00 604000.00 1130000.00 608000.00 1370000.00 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 339000.00 207000.00 131000.00 4390000.00 3-Dehydroecdysone_2 48200.00 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-Deoxyvitamin D3 110000000.00 32900000.00 25400000.00 51100000.00 53200000.00 34300000.00 536000.00 79200000.00 47200000.00 42500000.00 45500000.00 123000000.00 29800000.00 90900000.00 20600000.00 7660000.00 51300000.00 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1 15200000.00 16000000.00 6150000.00 21000.00 1440000.00 1760000.00 2430000.00 28600.00 357000000.00 321000000.00 172000000.00 26200000.00 26700000.00 186000000.00 215000000.00 5450000.00 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 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 332000.00 705000.00 671000.00 107000.00 188000.00 212000.00 89400.00 461000.00 463000.00 1360000.00 403000.00 419000.00 267000.00 293000.00 184000.00 103000.00 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 5400000.00 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 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-Methyleneoxindole_3 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-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 1330000.00 663000.00 710000.00 42300.00 70800.00 290000.00 368000.00 100000.00 102000.00 67000.00 70400.00 59600.00 2160000.00 2560000.00 1000000.00 1160000.00 3-Oxochola-1,4-dien-24-oic Acid_1 697000.00 775000.00 270000.00 135000.00 31000.00 27900.00 304000.00 296000.00 145000.00 31600.00 139000.00 2340000.00 2310000.00 3-Oxochola-1,4-dien-24-oic Acid_2 25800.00 22300.00 3-Oxochola-1,4-dien-24-oic Acid_3 12500.00 11400.00 15400.00 19400.00 18300.00 14800.00 12100.00 35000.00 1700000.00 28500.00 26200.00 12100.00 557000.00 774000.00 14000.00 3-Sulfocatechol 2170000.00 2630000.00 2240000.00 2110000.00 28100.00 2720000.00 1660000.00 2330000.00 2080000.00 2720000.00 3000000.00 7100000.00 5360000.00 2380000.00 2290000.00 6550000.00 5310000.00 3-Sulfomuconate 1900000.00 2110000.00 922000.00 1160000.00 1000000.00 1790000.00 1860000.00 1690000.00 2750000.00 59200.00 1020000.00 1590000.00 1200000.00 2430000.00 1240000.00 2010000.00 2120000.00 3-Sulfopyruvate_1 595000.00 109000.00 420000.00 135000.00 518000.00 859000.00 103000.00 32800.00 191000.00 667000.00 918000.00 368000.00 13100.00 347000.00 351000.00 391000.00 344000.00 3-Sulfopyruvate_2 8400.00 413000.00 11400.00 185000.00 179000.00 120000.00 234000.00 84000.00 186000.00 104000.00 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 21600.00 5510.00 2300000.00 41800.00 1510000.00 40800.00 83300.00 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 4,10-undecadiynal 17100000.00 16500000.00 18400000.00 21800000.00 20800000.00 21100000.00 24800000.00 25000000.00 25300000.00 23500000.00 19400000.00 22100000.00 23400000.00 14800.00 13700.00 22500000.00 24000000.00 4,6'-Epoxyorotiniflavan-4-ol 5920000.00 14500000.00 12200000.00 17600000.00 6040000.00 33200000.00 17400000.00 13600000.00 1930000.00 767000.00 3820000.00 10300000.00 2820000.00 3920000.00 60600.00 7260000.00 4920000.00 4,7-dioxo-octanoic acid 11100.00 14600.00 14800.00 613000.00 12300.00 10400.00 305000.00 12900.00 13800.00 8280.00 632000.00 8760.00 593000.00 8930.00 757000.00 7370.00 12800.00 4-Acetamidobutanoate_1 3550000.00 3740000.00 5980000.00 113000.00 4840000.00 4120000.00 121000.00 133000.00 4770000.00 4470000.00 2460000.00 3800000.00 4440000.00 4290000.00 5660000.00 5660000.00 5510000.00 4-Acetamidobutanoate_2 3370000.00 2570000.00 2180000.00 1860000.00 1710000.00 1820000.00 62200.00 49600.00 3920000.00 2590000.00 3020000.00 3140000.00 1990000.00 3670000.00 3090000.00 3980000.00 4120000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_1 1590000.00 1280000.00 719000.00 725000.00 1240000.00 310000.00 1120000.00 882000.00 105000.00 98400.00 3140000.00 96600.00 103000.00 1770000.00 1610000.00 1700000.00 1430000.00 4-Amino-2-hydroxylamino-6-nitrotoluene_2 1680000.00 38800.00 1120000.00 882000.00 426000.00 30400.00 1120000.00 997000.00 114000.00 116000.00 3140000.00 86000.00 86800.00 2970000.00 1860000.00 871000.00 1430000.00 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 4260000.00 4640000.00 3070000.00 3160000.00 3220000.00 265000.00 3930000.00 4120000.00 7530000.00 6540000.00 316000.00 2500000.00 2930000.00 7080000.00 5150000.00 9460.00 10900.00 4-Hydroxybutanoic acid_2 214000.00 193000.00 113000.00 117000.00 107000.00 124000.00 177000.00 191000.00 360000.00 351000.00 2450000.00 135000.00 136000.00 287000.00 279000.00 138000.00 134000.00 4-Hydroxybutanoic acid_3 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-Ketocyclophosphamide 1190000.00 1640000.00 1570000.00 484000.00 1100000.00 145000.00 32500.00 259000.00 1070000.00 101000.00 567000.00 63400.00 1150000.00 167000.00 354000.00 186000.00 42800.00 4'-Methoxychalcone 29800.00 25200.00 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-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 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-Prenylresveratrol 121000.00 127000.00 104000.00 111000.00 1630000.00 1310000.00 4650000.00 120000.00 105000.00 134000.00 3020000.00 2160000.00 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 553000.00 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 5,7,9,11,13-tetradecapentaenoic acid_1 2010000.00 1880000.00 2630000.00 2470000.00 2190000.00 9830.00 1960000.00 2280000.00 1400000.00 568000.00 1030000.00 1930000.00 2060000.00 1300000.00 1660000.00 2080000.00 2050000.00 5,7,9,11,13-tetradecapentaenoic acid_2 13300.00 12900.00 69500.00 27900.00 12100.00 14000.00 30200.00 36700.00 6460.00 7140.00 20900.00 226000.00 268000.00 13700.00 5,7,9,11,13-tetradecapentaenoic acid_3 22200.00 14300.00 15900.00 10400.00 12400.00 12100.00 17000.00 23600.00 14100.00 14500.00 565000.00 31000.00 6630.00 14700.00 14300.00 50200.00 53300.00 5-Acetamidopentanoate_1 6440000.00 12900.00 5350000.00 5340000.00 3790000.00 3530000.00 6680000.00 6820000.00 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 387000.00 23100.00 12600.00 209000.00 81100.00 101000.00 95000.00 1380000.00 164000.00 398000.00 4040000.00 4050000.00 155000.00 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 2070000.00 2440000.00 2760000.00 1550000.00 2560000.00 2360000.00 1710000.00 32000.00 2180000.00 2100000.00 5-Aminolevulinate_3 653000.00 122000.00 2720000.00 2030000.00 4690000.00 2520000.00 2970000.00 1270000.00 1430000.00 899000.00 1710000.00 4100000.00 167000.00 1380000.00 1270000.00 2130000.00 161000.00 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 776000.00 2380000.00 395000.00 428000.00 487000.00 520000.00 3830000.00 759000.00 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_1 924000.00 971000.00 16900.00 957000.00 879000.00 980000.00 880000.00 1110000.00 975000.00 1060000.00 1130000.00 1100000.00 18500.00 1050000.00 1100000.00 891000.00 918000.00 5-Hydroxypentanoate_2 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 1240000.00 1270000.00 1190000.00 1180000.00 402000.00 343000.00 169000.00 160000.00 304000.00 1870000.00 1790000.00 181000.00 201000.00 773000.00 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 159000.00 403000.00 254000.00 273000.00 615000.00 756000.00 5S-HETE di-endoperoxide 25300.00 22000.00 80900.00 42100.00 66800.00 35700.00 29400.00 92000.00 78200.00 11500.00 19300.00 42200.00 1950000.00 46000.00 51700.00 32400.00 13400.00 5-Sulfosalicylate_1 27200.00 21200.00 2350000.00 2520000.00 807000.00 1740000.00 29900.00 23800.00 1200000.00 1450000.00 2760000.00 23500.00 22200.00 689000.00 514000.00 23800.00 17000.00 5-Sulfosalicylate_2 258000.00 226000.00 303000.00 309000.00 541000.00 479000.00 164000.00 244000.00 382000.00 527000.00 538000.00 253000.00 250000.00 119000.00 252000.00 209000.00 4140.00 5-Sulfosalicylate_3 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-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 400000.00 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 1380000.00 425000.00 680000.00 366000.00 406000.00 177000.00 59300.00 6,8-Dimethyl-6,7-didehydroergoline_2 20200.00 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 7-oxo-11E,13-Tetradecadienoic acid_1 1920000.00 1860000.00 795000.00 891000.00 97800.00 163000.00 2420000.00 2050000.00 36400.00 2240000.00 1140000.00 1050000.00 1040000.00 1440000.00 1460000.00 526000.00 515000.00 7-oxo-11E,13-Tetradecadienoic acid_2 1990000.00 1790000.00 678000.00 839000.00 461000.00 718000.00 735000.00 228000.00 24400.00 1550000.00 971000.00 1330000.00 1310000.00 1230000.00 869000.00 678000.00 452000.00 8-Deoxylactucin 1740000.00 2460000.00 3750000.00 3580000.00 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 1110000.00 916000.00 979000.00 1120000.00 1190000.00 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 956000.00 884000.00 59900.00 55300.00 58300.00 2140000.00 1960000.00 64700.00 70700.00 1160000.00 1020000.00 9,12,15-Octadecatrien-1-ol 11000.00 9,12-Hexadecadienylcarnitine 2150000.00 39100.00 689000.00 825000.00 171000.00 110000.00 1290000.00 1080000.00 209000.00 208000.00 105000.00 65300.00 61400.00 205000.00 219000.00 1260000.00 1310000.00 9-amino-nonanoic acid 953000.00 863000.00 812000.00 857000.00 969000.00 10200.00 5670000.00 10200.00 4720000.00 4710000.00 8420000.00 828000.00 737000.00 3360000.00 3240000.00 1450000.00 1470000.00 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 1990000.00 1850000.00 486000.00 459000.00 Abietate_1 6750.00 1510000.00 1240000.00 1240000.00 238000.00 91200.00 870000.00 779000.00 21900000.00 20000000.00 15300000.00 2020000.00 1780000.00 15400000.00 15400000.00 1230000.00 1310000.00 Abietate_2 101000.00 106000.00 811000.00 905000.00 220000.00 245000.00 593000.00 549000.00 2830000.00 2800000.00 8080000.00 2950000.00 2570000.00 2310000.00 2440000.00 85500.00 84600.00 Acutumidine 4650000.00 77700.00 4550000.00 1160000.00 3400000.00 3760000.00 3450000.00 1520000.00 5200000.00 3080000.00 4870000.00 4340000.00 3700000.00 61600.00 4210000.00 67900.00 Agroclavine_1 1540000.00 1240000.00 829000.00 1040000.00 127000.00 105000.00 78600.00 69700.00 109000.00 99800.00 125000.00 4330000.00 592000.00 1820000.00 991000.00 600000.00 Agroclavine_2 887000.00 634000.00 319000.00 56600.00 43000.00 13100.00 43900.00 31600.00 24000.00 23600.00 4010000.00 3340000.00 146000.00 595000.00 547000.00 600000.00 Alantolactone_1 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 11300.00 23600.00 Alantolactone_2 12900.00 13500.00 Albafuran A 188000.00 588000.00 548000.00 663000.00 163000.00 24000.00 447000.00 570000.00 477000.00 730000.00 13400.00 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_1 4090000.00 13800.00 6510000.00 7190000.00 7310000.00 1000000.00 7460000.00 6790000.00 2690000.00 2410000.00 3180000.00 4900000.00 4890000.00 4170000.00 4950000.00 6660000.00 6960000.00 Allidochlor_2 107000.00 72400.00 102000.00 74800.00 140000.00 272000.00 168000.00 154000.00 110000.00 33100.00 56400.00 10300.00 23200.00 74000.00 93000.00 69900.00 367000.00 alpha-Ergocryptine 594000.00 674000.00 350000.00 340000.00 16300.00 220000.00 211000.00 1140000.00 1150000.00 23400.00 26400.00 1580000.00 618000.00 756000.00 592000.00 528000.00 alpha-Erythroidine 1970000.00 1440000.00 1510000.00 1480000.00 405000.00 235000.00 1510000.00 1290000.00 1240000.00 1330000.00 188000.00 61700.00 67600.00 816000.00 678000.00 2100000.00 2380000.00 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol 19700.00 19700.00 14000.00 14400.00 32800.00 86200.00 273000.00 930000.00 27200.00 670000.00 15400.00 1170000.00 30100.00 22600.00 905000.00 22200.00 22400.00 alpha-Ionone_1 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-Ionone_2 25200.00 19300.00 19600.00 7120.00 8410.00 11100.00 16900.00 215000.00 1150000.00 151000.00 74100.00 70000.00 159000.00 16700.00 40600.00 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 1350000.00 490000.00 2110000.00 1700000.00 550000.00 459000.00 1720000.00 1510000.00 alpha-Ribazole 574000.00 8780.00 549000.00 498000.00 360000.00 356000.00 433000.00 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 41100.00 18800.00 6510.00 15600.00 11600.00 9200.00 307000.00 378000.00 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 1810000.00 1440000.00 1160000.00 662000.00 885000.00 92600.00 118000.00 39300.00 54100.00 62400.00 17200.00 1310000.00 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 Anandamide (18:3, n-6) 112000.00 458000.00 106000.00 173000.00 4920.00 17100.00 53400.00 145000.00 77400.00 3830000.00 2950000.00 313000.00 270000.00 2280000.00 2720000.00 254000.00 224000.00 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 243000.00 176000.00 158000.00 151000.00 71200.00 58900.00 158000.00 116000.00 38200.00 275000.00 133000.00 661000.00 664000.00 70200.00 88600.00 Arachidonate_1 247000.00 207000.00 264000.00 266000.00 1820000.00 2420000.00 272000.00 239000.00 6360000.00 6450000.00 4570000.00 492000.00 379000.00 4650000.00 5860000.00 365000.00 362000.00 Arachidonate_2 300000.00 323000.00 1800000.00 13000.00 297000.00 126000.00 1050000.00 1030000.00 1810000.00 1450000.00 3190000.00 139000.00 79600.00 1340000.00 1260000.00 71500.00 91500.00 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 49200.00 49400.00 1920000.00 2040000.00 33900.00 1980000.00 1240000.00 1030000.00 3570000.00 3670000.00 532000.00 3470000.00 3470000.00 2480000.00 40500.00 2290000.00 2100000.00 Aspartame_2 17700.00 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 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 Bakkenolide A_3 38900.00 11600.00 9590.00 9910.00 8370.00 10100.00 5000.00 12600.00 1180000.00 16100.00 248000.00 63300.00 20800.00 539000.00 189000.00 8750.00 34000.00 Batrachotoxin 22700000.00 419000.00 253000.00 16900000.00 45600.00 3340000.00 11200000.00 9740000.00 37100000.00 36500000.00 26400000.00 635000.00 27300000.00 17400000.00 18900000.00 21500000.00 351000.00 Bentazone-sodium 36600.00 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 26400.00 27600.00 Benz[a]acridine_3 6370.00 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 90100.00 99100.00 2640000.00 2480000.00 2550000.00 2570000.00 101000.00 82300.00 126000.00 142000.00 2550000.00 87600.00 88800.00 102000.00 104000.00 83700.00 83500.00 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 20000.00 106000.00 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 637000.00 524000.00 537000.00 404000.00 592000.00 591000.00 574000.00 772000.00 912000.00 656000.00 1210000.00 1130000.00 1060000.00 1080000.00 48300.00 46400.00 Biochanin A 12800.00 19000.00 13400.00 68300.00 8370.00 9760.00 2130000.00 1830000.00 71200.00 26300.00 24700.00 732000.00 2520000.00 14200.00 12100.00 Biotin 1050000.00 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 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_1 3550000.00 3670000.00 2900000.00 3490000.00 837000.00 1400000.00 1890000.00 2450000.00 141000.00 121000.00 179000.00 3740000.00 4000000.00 114000.00 148000.00 1570000.00 3290000.00 Bixin_2 174000.00 103000.00 105000.00 230000.00 25400.00 35800.00 551000.00 192000.00 40300.00 1490000.00 535000.00 278000.00 603000.00 25000.00 1240000.00 201000.00 346000.00 Botrydial 2100000.00 1900000.00 1940000.00 1990000.00 1880000.00 1990000.00 2100000.00 2060000.00 68900.00 69700.00 69100.00 39200.00 36700.00 70000.00 75500.00 1960000.00 1820000.00 Buclizine 483000.00 610000.00 504000.00 332000.00 1080000.00 1570000.00 593000.00 841000.00 33300.00 2220000.00 1560000.00 599000.00 490000.00 1250000.00 1410000.00 61500.00 238000.00 Bufadienolide 6350000.00 6480000.00 2730000.00 2830000.00 697000.00 602000.00 1010000.00 869000.00 2770000.00 152000000.00 81800000.00 11600000.00 11700000.00 88800000.00 1670000.00 2100000.00 1950000.00 Buprenorphine_1 3080000.00 3870000.00 2370000.00 2280000.00 661000.00 693000.00 2340000.00 2340000.00 8790000.00 16700.00 3360000.00 9300.00 5670000.00 3390000.00 3780000.00 4020000.00 4110000.00 Buprenorphine_2 12400.00 Buprenorphine_3 4400.00 Butabarbital_1 1360000.00 2340000.00 1500000.00 1300000.00 3880000.00 3970000.00 2520000.00 1720000.00 5190000.00 186000.00 258000.00 122000.00 123000.00 278000.00 274000.00 2570000.00 96500.00 Butabarbital_2 155000.00 179000.00 8250.00 39700.00 17000.00 39400.00 185000.00 206000.00 19900.00 10600.00 398000.00 209000.00 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 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 Cholesterol sulfate 20100.00 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 37500.00 40000.00 205000.00 7870.00 311000.00 308000.00 78800.00 42800.00 99500.00 109000.00 70400.00 177000.00 43300.00 91600.00 11500.00 52400.00 520000.00 Cinnamaldehyde_3 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 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 5480.00 139000.00 49300.00 255000.00 94400.00 97200.00 64500.00 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 196000.00 139000.00 3910.00 255000.00 45800.00 118000.00 3560.00 215000.00 10900.00 21000.00 60400.00 14800.00 10400.00 59300.00 121000.00 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 Codeinone 47900.00 356000.00 304000.00 769000.00 5980.00 167000.00 743000.00 663000.00 82100.00 189000.00 220000.00 258000.00 109000.00 466000.00 794000.00 661000.00 637000.00 Corticosterone_1 4260000.00 90400.00 1630000.00 1610000.00 105000.00 6110000.00 9110000.00 9140000.00 103000.00 6240000.00 678000.00 4190000.00 4150000.00 3930000.00 70000.00 2290000.00 2020000.00 Corticosterone_2 11700.00 49800.00 18100.00 16400.00 21700.00 207000.00 155000.00 13800.00 547000.00 14700.00 20700.00 19900.00 245000.00 255000.00 16700.00 Coumarin_1 82500.00 122000.00 291000.00 101000.00 1990000.00 18800.00 54300.00 37200.00 114000.00 3910000.00 2030000.00 3040000.00 1720.00 157000.00 237000.00 147000.00 47100.00 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 Coumestrol 3-O-glucoside 261000.00 244000.00 280000.00 446000.00 402000.00 213000.00 32800.00 31900.00 54700.00 54900.00 1390000.00 665000.00 253000.00 34300.00 2270000.00 70400.00 272000.00 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 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 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 1390000.00 565000.00 1240000.00 1180000.00 703000.00 265000.00 1040000.00 893000.00 970000.00 964000.00 985000.00 596000.00 499000.00 280000.00 441000.00 1260000.00 7810.00 Cyclohexane-1,3-dione_1 2350000.00 2370000.00 3180000.00 2890000.00 2850000.00 53300.00 1420000.00 3270000.00 1560000.00 1360000.00 414000.00 550000.00 1580000.00 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 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_2 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 1710000.00 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 42300.00 48900.00 Decoside 23700.00 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 196000.00 597000.00 495000.00 314000.00 2250000.00 51700.00 93100.00 499000.00 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 2170000.00 3020000.00 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 248000.00 358000.00 9570.00 19400.00 492000.00 490000.00 1640000.00 1620000.00 1080000.00 1470000.00 1150000.00 484000.00 389000.00 862000.00 288000.00 Dienestrol_1 2080000.00 722000.00 466000.00 1620000.00 145000.00 325000.00 825000.00 214000.00 1020000.00 64400.00 2290000.00 5330000.00 2020000.00 733000.00 371000.00 1340000.00 886000.00 Dienestrol_2 79100.00 83400.00 48700.00 50400.00 870000.00 784000.00 52100.00 46900.00 105000.00 100000.00 84700.00 82600.00 81000.00 93000.00 94900.00 71300.00 69900.00 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 977000.00 1640000.00 2590000.00 505000.00 947000.00 1540000.00 1590000.00 1580000.00 2200000.00 1980000.00 1400000.00 2750000.00 2270000.00 1990000.00 53500.00 273000.00 Difenpiramide_2 4200000.00 1050000.00 302000.00 635000.00 2270000.00 2540000.00 482000.00 12000000.00 416000.00 5160000.00 8230000.00 475000.00 503000.00 Dihydro-4,4-dimethyl-2,3-furandione_1 349000.00 1310000.00 2320000.00 1470000.00 95300.00 86900.00 1720000.00 1910000.00 71200.00 72000.00 190000.00 1200000.00 592000.00 2850000.00 2860000.00 153000.00 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 7690000.00 7170000.00 Dimepiperate 22100.00 825000.00 1480000.00 1440000.00 843000.00 708000.00 770000.00 949000.00 1180000.00 68900.00 34700.00 1190000.00 1070000.00 1540000.00 1560000.00 1370000.00 1510000.00 Dimethisterone 13500.00 27100.00 14500.00 12400.00 16200.00 30000.00 15600.00 83800.00 74500.00 112000.00 105000.00 33600.00 64000.00 69200.00 Dinitrochlorobenzene_1 341000.00 377000.00 275000.00 271000.00 393000.00 396000.00 451000.00 346000.00 339000.00 439000.00 208000.00 316000.00 287000.00 371000.00 341000.00 333000.00 295000.00 Dinitrochlorobenzene_2 154000.00 216000.00 165000.00 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 Dinitrochlorobenzene_3 21700.00 635000.00 27600.00 28100.00 95600.00 238000.00 150000.00 105000.00 349000.00 103000.00 170000.00 91300.00 229000.00 250000.00 74000.00 86800.00 657000.00 Diosgenin_1 121000.00 Diosgenin_2 47400.00 46100.00 D-Lysopine 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 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 28300.00 26800.00 156000.00 206000.00 2030000.00 2020000.00 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 1720000.00 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 1050000.00 38300.00 42600.00 1820000.00 1770000.00 1280000.00 30700.00 623000.00 754000.00 1830000.00 1140000.00 382000.00 19400.00 20100.00 1070000.00 1300000.00 D-Ribitol 5-phosphate 669000.00 539000.00 763000.00 805000.00 872000.00 1030000.00 803000.00 819000.00 1550000.00 42000.00 1240000.00 42600.00 1460000.00 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 329000.00 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 84800.00 22900.00 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 14100.00 14000.00 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 587000.00 800000.00 859000.00 1100000.00 964000.00 412000.00 372000.00 47800.00 51600.00 1180000.00 1330000.00 1380000.00 1870000.00 1800000.00 989000.00 895000.00 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 Fexofenadine 68900000.00 84000000.00 37100000.00 155000.00 9140000.00 6180000.00 14800000.00 11000000.00 108000000.00 2200000.00 36100000.00 24400000.00 60000000.00 23700000.00 19500000.00 11700000.00 30900000.00 Fludrocortisone acetate 602000.00 586000.00 293000.00 305000.00 160000.00 148000.00 305000.00 169000.00 866000.00 962000.00 19200.00 32300.00 35400.00 298000.00 391000.00 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_1 1060000.00 1350000.00 13200.00 13100.00 67400.00 62600.00 69000000.00 1290000.00 658000.00 2220000.00 2430000.00 836000.00 48500000.00 Fusicoccin H_2 792000.00 595000.00 23300.00 26100.00 135000.00 90100.00 7870000.00 11800000.00 155000.00 1510000.00 1160000.00 12700000.00 11500000.00 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 173000.00 175000.00 gamma-L-Glutamyl-D-alanine 59800.00 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 313000.00 265000.00 170000.00 203000.00 130000.00 76100.00 87400.00 60400.00 69800.00 63600.00 746000.00 344000.00 400000.00 1600000.00 1790000.00 125000.00 139000.00 Glutarate_1 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 Glutarate_2 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 Glycocholate_1 675000.00 451000.00 28100.00 33800.00 219000.00 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 7170000.00 6870000.00 5450000.00 6140000.00 4920000.00 201000.00 5320000.00 5290000.00 9600.00 11600.00 16400.00 10300000.00 10300000.00 5890000.00 5910000.00 8220000.00 8740000.00 Glycyl-leucine_2 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_3 140000.00 144000.00 219000.00 281000.00 144000.00 44900.00 213000.00 306000.00 1180000.00 1140000.00 1090000.00 760000.00 902000.00 919000.00 15500.00 507000.00 599000.00 GV 150013X 3150000.00 1730000.00 15600.00 77600.00 680000.00 7460000.00 31400000.00 22400000.00 13000000.00 9910000.00 1450000.00 16900000.00 Gymnodimine_1 1830000.00 2020000.00 1210000.00 1320000.00 162000.00 55300.00 702000.00 735000.00 81000.00 75100.00 2650000.00 2280000.00 2700000.00 1400000.00 1470000.00 1500000.00 1550000.00 Gymnodimine_2 448000.00 88600.00 182000.00 195000.00 24800.00 35400.00 123000.00 31600.00 1180000.00 16600.00 551000.00 498000.00 527000.00 436000.00 376000.00 218000.00 245000.00 Heneicosanedioic acid_1 1040000.00 1150000.00 1620000.00 1680000.00 576000.00 538000.00 442000.00 116000.00 155000.00 134000.00 20600.00 3400000.00 3380000.00 1020000.00 1480000.00 522000.00 387000.00 Heneicosanedioic acid_2 1090000.00 1150000.00 482000.00 481000.00 48200.00 23800.00 80200.00 41800.00 5670000.00 16800.00 64300.00 3360000.00 3340000.00 989000.00 1380000.00 515000.00 375000.00 hexadecanedioic acid mono-L-carnitine ester 52100.00 53200.00 31300.00 43000.00 42000.00 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 87600.00 77700.00 71500.00 80900.00 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 81900.00 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 3270000.00 3760000.00 834000.00 768000.00 3210000.00 3470000.00 5810000.00 29400.00 6410000.00 6060000.00 6150000.00 4500000.00 5310000.00 5530000.00 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 16800.00 12600.00 30100.00 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 13100.00 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 16100.00 65800.00 14600.00 105000.00 115000.00 23700.00 73300.00 9790.00 45500.00 12800.00 27000.00 69100.00 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 3230000.00 6220000.00 7640000.00 3160000.00 210000.00 207000.00 4330000.00 5090000.00 3650000.00 4120000.00 6540000.00 4520000.00 1510000.00 3280000.00 7870000.00 3920000.00 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 Ipazine 567000.00 674000.00 248000.00 253000.00 54000.00 13900.00 20700.00 785000.00 18100.00 310000.00 39700.00 50100.00 273000.00 257000.00 Isodomedin 13200.00 29200.00 15000.00 12500.00 7700.00 70400.00 9650.00 Isoquinoline_1 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_2 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_3 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 2330000.00 3560000.00 898000.00 1260000.00 3000000.00 2040000.00 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 5960.00 38400.00 1920000.00 1910000.00 1900000.00 1850000.00 565000.00 1380000.00 46900.00 49500.00 L-2,4-Diaminobutanoate_1 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-2,4-Diaminobutanoate_2 3540000.00 51700.00 69800.00 70800.00 2990000.00 59100.00 59100.00 56000.00 71500.00 80400.00 58600.00 86700.00 79700.00 57000.00 51900.00 82700.00 67300.00 L-2-Aminoadipate_1 1480000.00 1730000.00 1860000.00 1880000.00 1330000.00 96100.00 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-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 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 31400.00 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 12000.00 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 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 61900.00 59100.00 Leukotriene A4_1 58300.00 21800.00 955000.00 909000.00 711000.00 806000.00 582000.00 764000.00 1300000.00 341000.00 319000.00 9930.00 357000.00 535000.00 Leukotriene A4_2 17000.00 13800.00 14200.00 34400.00 20000.00 15400.00 603000.00 360000.00 46500.00 696000.00 556000.00 18300.00 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-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 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 8480000.00 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 4350000.00 3580000.00 58500.00 7250000.00 98800.00 5360000.00 5480000.00 1430000.00 1630000.00 880000.00 24400.00 1530000.00 1940000.00 2270000.00 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 Linoleamide_1 164000.00 226000.00 140000.00 148000.00 56800.00 24300.00 142000.00 18700.00 397000.00 120000.00 40100.00 1510000.00 967000.00 2620.00 136000.00 61500.00 92200.00 Linoleamide_2 62900.00 57400.00 186000.00 33600.00 37400.00 Linoleate_1 3600000.00 9290000.00 6140000.00 3600000.00 1630000.00 177000.00 2860000.00 4390000.00 82300000.00 42700000.00 13600000.00 9110000.00 6820000.00 24600000.00 47200000.00 11100.00 4770000.00 Linoleate_2 1190000.00 1210000.00 987000.00 1040000.00 242000.00 311000.00 397000.00 2860.00 4340000.00 4560000.00 2360000.00 1680000.00 1570000.00 1860000.00 1910000.00 1030000.00 1030000.00 Linoleate_3 139000.00 360000.00 472000.00 519000.00 318000.00 140000.00 4340.00 179000.00 594000.00 480000.00 442000.00 375000.00 6710.00 337000.00 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 1100000.00 1010000.00 757000.00 974000.00 876000.00 970000.00 929000.00 1030000.00 41400.00 41900.00 1650000.00 862000.00 913000.00 35500.00 39100.00 705000.00 678000.00 L-Olivosyl-oleandolide_1 10300000.00 12000000.00 556000.00 515000.00 4080000.00 159000.00 12700.00 12100.00 210000000.00 257000000.00 213000000.00 18700000.00 16000000.00 224000000.00 235000000.00 L-Olivosyl-oleandolide_2 25200000.00 8120000.00 301000.00 3240000.00 1580000.00 12000000.00 14500.00 30100.00 372000000.00 8160000.00 5620000.00 70100000.00 37200000.00 6270000.00 317000000.00 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 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 5030000.00 5640000.00 7090000.00 4350000.00 5450000.00 111000.00 96300.00 4170000.00 8370000.00 4660000.00 8000000.00 7060000.00 4190000.00 5480000.00 6360000.00 6780000.00 L-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 L-Serine 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-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 7460000.00 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-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 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 6990000.00 8010000.00 Lythramine_1 67000000.00 33300000.00 3520000.00 8560000.00 19100000.00 35300000.00 24300.00 10800.00 1030000000.00 1280000000.00 12100000.00 146000000.00 123000000.00 1010000000.00 710000000.00 16300.00 16600.00 Lythramine_2 1740000.00 31900000.00 6420000.00 301000.00 44700000.00 1180000.00 225000.00 151000.00 2630000000.00 22400000.00 20200000.00 2750000.00 2510000.00 19500000.00 334000000.00 63900.00 65500.00 Maculosin 1570000.00 1540000.00 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 2490000.00 5430000.00 5660000.00 6430000.00 7880000.00 14300000.00 7470000.00 6070000.00 10800000.00 3230000.00 7530000.00 5480000.00 455000.00 7510000.00 113000.00 2790000.00 1680000.00 Mandelonitrile 2120000.00 1850000.00 117000.00 2950000.00 1630000.00 1450000.00 1690000.00 2360000.00 937000.00 687000.00 291000.00 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 58200.00 157000.00 117000.00 66600.00 61300.00 46200.00 259000.00 256000.00 1470000.00 3550.00 873000.00 Mebenil 54600.00 31600.00 115000.00 61800.00 63200.00 37000.00 30100.00 263000.00 254000.00 1920000.00 12800.00 11100.00 10100.00 21000.00 Mercury(2+) 1730000.00 740000.00 426000.00 1090000.00 441000.00 28100.00 1570000.00 693000.00 359000.00 3680000.00 493000.00 1800000.00 180000.00 568000.00 365000.00 65600.00 518000.00 Metalaxyl 773000.00 852000.00 3120000.00 53600.00 538000.00 516000.00 398000.00 426000.00 656000.00 677000.00 251000.00 257000.00 295000.00 227000.00 286000.00 339000.00 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 Methyl 2-diazoacetamidohexonate 2300000.00 2480000.00 2270000.00 2460000.00 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 Methylimidazoleacetic acid_1 129000.00 130000.00 89000.00 88100.00 3830000.00 2340000.00 71300.00 68400.00 49600.00 68800.00 2090000.00 3170000.00 3150000.00 2400000.00 2160000.00 2940000.00 2930000.00 Methylimidazoleacetic acid_2 645000.00 313000.00 1160000.00 26300.00 1550000.00 1880000.00 1510000.00 1680000.00 317000.00 795000.00 148000.00 309000.00 299000.00 1060000.00 1040000.00 261000.00 301000.00 Methylimidazoleacetic acid_3 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 536000.00 552000.00 355000.00 396000.00 322000.00 381000.00 626000.00 675000.00 2610000.00 2610000.00 1400000.00 858000.00 885000.00 1590000.00 42100.00 301000.00 112000.00 Metipranolol_2 308000.00 285000.00 190000.00 207000.00 145000.00 82400.00 545000.00 448000.00 34400.00 35500.00 1030000.00 489000.00 428000.00 25800.00 25900.00 311000.00 316000.00 MG(16:0/0:0/0:0)[rac] 86300.00 83900.00 69800.00 108000.00 24000.00 27500.00 8860.00 13400.00 201000.00 234000.00 49500.00 168000.00 383000.00 3610000.00 1650000.00 67800.00 42700.00 Myriocin 91400.00 29600.00 55300.00 129000.00 35200.00 124000.00 39500.00 95100.00 46100.00 45600.00 1480000.00 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 690000.00 745000.00 199000.00 221000.00 151000.00 245000.00 379000.00 412000.00 39000.00 2310000.00 134000.00 1580000.00 1580000.00 664000.00 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 748000.00 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 170000000.00 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 35300.00 17200000.00 17600000.00 13500.00 8420.00 14700000.00 20800000.00 22400.00 33300.00 12000.00 19000000.00 18400000.00 43300.00 37700.00 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-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 9970000.00 2040000.00 1990000.00 4130000.00 6670000.00 4090000.00 4070000.00 16600.00 1580000.00 2340000.00 2830000.00 2840000.00 2010000.00 1850000.00 N-Acetyl-L-leucine_3 346000.00 10800.00 437000.00 81100.00 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 123000.00 96800.00 56400.00 2530.00 178000.00 35000.00 153000.00 48000.00 80000.00 182000.00 115000.00 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 48200.00 80000.00 87300.00 91600.00 7240.00 58100.00 57500.00 43300.00 38800.00 19000.00 75500.00 N-Acetyl-L-phenylalanine 2820000.00 6710000.00 4100000.00 80200.00 7890000.00 7470000.00 4990000.00 4850000.00 3450000.00 3500000.00 18900.00 4840000.00 3070000.00 2180000.00 2060000.00 5000000.00 5150000.00 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 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-Acetylornithine_2 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-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_1 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-Carbamoylputrescine_2 10500000.00 2170000.00 7010000.00 161000.00 5440000.00 125000.00 6840000.00 3650000.00 4180000.00 5870000.00 735000.00 17400000.00 185000.00 12300000.00 8980000.00 22100000.00 5100000.00 N-Cyclohexylformamide 71300.00 76700.00 882000.00 837000.00 351000.00 396000.00 1010000.00 1200000.00 11900.00 32200.00 37600.00 53000.00 107000.00 20400.00 28900.00 11600.00 26600.00 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-Formimino-L-glutamate 386000.00 430000.00 48500.00 45100.00 713000.00 677000.00 802000.00 758000.00 810000.00 766000.00 596000.00 154000.00 380000.00 1500000.00 1370000.00 388000.00 302000.00 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 1680000.00 2680000.00 82900.00 1540000.00 1980000.00 2090000.00 560000.00 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-linoleoyl taurine 404000.00 448000.00 400000.00 319000.00 414000.00 491000.00 444000.00 475000.00 522000.00 602000.00 568000.00 826000.00 851000.00 908000.00 813000.00 41900.00 35400.00 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 N-oleoyl glutamic acid_1 51600.00 94800.00 56300.00 N-oleoyl glutamic acid_2 7250.00 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 14700.00 11000.00 17800.00 9230.00 13600.00 37400.00 117000.00 69000.00 4410.00 14400.00 49300.00 30400.00 308000.00 35700.00 10700.00 Nordazepam 14500.00 49700.00 69000.00 125000.00 50000.00 11900.00 55000.00 31700.00 9700.00 7620.00 N-palmitoyl serine 436000.00 561000.00 89300.00 27200.00 11800.00 13300.00 184000.00 156000.00 4810000.00 80300.00 1400000.00 625000.00 488000.00 46200.00 3260000.00 287000.00 226000.00 N-stearoyl serine 1130000.00 1230000.00 406000.00 495000.00 32600.00 82900.00 617000.00 579000.00 87200.00 82000.00 39000.00 1340000.00 1340000.00 66600.00 77100.00 566000.00 576000.00 N-stearoyl tyrosine 743000.00 819000.00 263000.00 283000.00 22500.00 341000.00 273000.00 72500.00 72500.00 42500.00 1220000.00 1030000.00 67300.00 70100.00 378000.00 363000.00 Oblongolide_1 214000.00 277000.00 21400.00 269000.00 210000.00 95400.00 166000.00 213000.00 868000.00 426000.00 13600.00 401000.00 453000.00 518000.00 709000.00 266000.00 323000.00 Oblongolide_2 195000.00 102000.00 321000.00 218000.00 22200.00 8740.00 282000.00 237000.00 161000.00 158000.00 111000.00 688000.00 427000.00 144000.00 154000.00 168000.00 293000.00 Oblongolide_3 15100.00 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 563000.00 610000.00 356000.00 388000.00 324000.00 356000.00 559000.00 544000.00 51300.00 46900.00 1160000.00 572000.00 528000.00 33200.00 36000.00 386000.00 307000.00 O-hexanoyl-R-carnitine 64600.00 60100.00 158000.00 166000.00 84700.00 87000.00 132000.00 133000.00 102000.00 97100.00 71700.00 1460000.00 1550000.00 105000.00 108000.00 33200.00 2180000.00 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 2350000.00 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 206000.00 73700.00 121000.00 5060.00 1370000.00 608000.00 538000.00 355000.00 435000.00 757000.00 857000.00 481000.00 464000.00 Otonecine_3 264000.00 2050000.00 175000.00 1880000.00 107000.00 195000.00 159000.00 50600.00 6760.00 2910000.00 1410000.00 1920000.00 2170000.00 36000.00 90800.00 2310000.00 2220000.00 Otonecine_4 303000.00 144000.00 536000.00 452000.00 248000.00 77900.00 7530.00 360000.00 1330000.00 22700.00 227000.00 7980.00 335000.00 691000.00 733000.00 120000.00 5390.00 Otonecine_5 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 PA(15:1(9Z)/0:0) 143000.00 196000.00 49400.00 31400.00 16800.00 14900.00 20200.00 13200.00 671000.00 6690.00 79400.00 153000.00 94600.00 152000.00 370000.00 78400.00 62000.00 PA(17:2(9Z,12Z)/0:0) 214000.00 219000.00 354000.00 347000.00 1440000.00 1550000.00 2360000.00 2630000.00 855000.00 1070000.00 1010000.00 106000.00 97400.00 731000.00 794000.00 786000.00 814000.00 Paederoside 183000.00 339000.00 748000.00 331000.00 540000.00 575000.00 38200.00 121000.00 8750.00 4100000.00 2710000.00 757000.00 1060000.00 2300000.00 2820000.00 459000.00 503000.00 Pantetheine 558000.00 6430000.00 5510000.00 481000.00 1550000.00 167000.00 550000.00 2400000.00 4900000.00 3680000.00 2140000.00 256000.00 7090000.00 1260000.00 2690000.00 1260000.00 4550000.00 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 567000.00 58600.00 405000.00 180000.00 186000.00 7900.00 182000.00 588000.00 234000.00 368000.00 289000.00 414000.00 320000.00 662000.00 8580.00 8710.00 355000.00 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 PC(13:0/0:0) 11900000.00 14500000.00 7210000.00 8070000.00 1980000.00 1430000.00 7420000.00 6980000.00 30400000.00 31200000.00 19600000.00 18900000.00 19400000.00 12700000.00 26300.00 18600.00 11900000.00 PC(15:0/0:0)_1 16100000.00 17300000.00 9430000.00 13000.00 2390000.00 2260000.00 12900.00 7590000.00 37000000.00 37200000.00 21800000.00 20600000.00 21700000.00 28300000.00 26800000.00 15500000.00 11000000.00 PC(15:0/0:0)_2 4430000.00 3910000.00 2710000.00 3500000.00 233000.00 591000.00 2570000.00 1930000.00 4320000.00 3880000.00 2000000.00 10800.00 4140000.00 2210000.00 3070000.00 4070000.00 4650000.00 PC(15:1(9Z)/0:0) 3450000.00 10700000.00 5500000.00 129000.00 1900000.00 2020000.00 3580000.00 1310000.00 24600000.00 1190000.00 5970000.00 21800.00 9680000.00 8330000.00 9890000.00 7190000.00 7950000.00 PC(16:0/0:0) 168000000.00 548000000.00 48300000.00 11500000.00 18000000.00 2500000.00 10800000.00 7830000.00 1160000000.00 134000000.00 39700000.00 1250000000.00 84800000.00 138000000.00 653000000.00 772000000.00 46600000.00 PC(16:1(9E)/0:0) 281000.00 291000.00 171000.00 188000.00 3010000.00 2670000.00 176000.00 166000.00 1110000.00 1110000.00 596000.00 590000.00 599000.00 373000.00 390000.00 297000.00 321000.00 PC(18:0/0:0) 9090000.00 383000000.00 4580000.00 7570000.00 69000000.00 1750000.00 9750000.00 261000000.00 860000000.00 18900000.00 10400000.00 14200000.00 818000000.00 13800000.00 717000000.00 10600000.00 298000000.00 PC(18:2(2E,4E)/0:0) 730000000.00 45700000.00 5630000.00 539000000.00 15900000.00 143000000.00 344000000.00 256000000.00 1060000000.00 1860000000.00 1240000000.00 1350000000.00 24000000.00 778000000.00 10600000.00 606000000.00 140000000.00 PC(18:3(9Z,12Z,15Z)/0:0)_1 176000.00 159000.00 109000.00 123000.00 1490000.00 35100.00 82800.00 77100.00 726000.00 825000.00 450000.00 386000.00 375000.00 280000.00 12100000.00 153000.00 154000.00 PC(18:3(9Z,12Z,15Z)/0:0)_2 17400.00 PC(20:3(8Z,11Z,14Z)/0:0) 23100000.00 625000.00 325000.00 23000000.00 72400.00 2210000.00 5880000.00 224000.00 1840000.00 127000000.00 65900000.00 54300000.00 1170000.00 33800000.00 471000.00 22300000.00 564000.00 PC(20:4(5Z,8Z,11Z,14Z)/0:0) 4450000.00 4660000.00 2330000.00 2470000.00 682000.00 710000.00 1540000.00 1480000.00 14100000.00 13500000.00 10100000.00 9770000.00 10000000.00 6060000.00 6940000.00 3340000.00 3380000.00 PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 103000.00 93200.00 62200.00 66100.00 17400.00 21900.00 36800.00 31100.00 437000.00 481000.00 255000.00 342000.00 332000.00 104000.00 92700.00 93600.00 103000.00 PC(22:4(7Z,10Z,13Z,16Z)/0:0) 2260000.00 1220000.00 828000.00 937000.00 25500.00 99400.00 400000.00 426000.00 3910000.00 95000.00 72800.00 65800.00 3100000.00 1360000.00 1320000.00 1340000.00 702000.00 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 2300000.00 103000000.00 1200000.00 1450000.00 9440000.00 287000.00 1180000.00 48500000.00 5980000.00 6500000.00 5600000.00 5860000.00 5890000.00 3040000.00 2450000.00 2250000.00 1610000.00 PC(O-1:0/16:0) 310000.00 16800000.00 13000000.00 12700000.00 1790000.00 2180000.00 15300000.00 11600000.00 33600000.00 557000.00 17600000.00 375000.00 21900000.00 323000.00 20000000.00 18600000.00 17700000.00 PC(O-16:0/3:0) 5350000.00 3810000.00 2100000.00 3560000.00 428000.00 693000.00 5280000.00 3760000.00 298000.00 334000.00 155000.00 5870000.00 6510000.00 199000.00 184000.00 5170000.00 4680000.00 PC(O-16:1(11Z)/2:0) 94600000.00 49200000.00 20800000.00 7360000.00 18100000.00 22900000.00 57200000.00 15200000.00 210000000.00 275000000.00 250000000.00 181000000.00 28700000.00 18500000.00 3180000.00 23300000.00 48200000.00 PC(O-18:1(10E)/2:0) 3270000.00 3750000.00 2390000.00 2120000.00 332000.00 786000.00 3560000.00 3220000.00 13500000.00 8640000.00 1480000.00 10600000.00 2410000.00 4270000.00 5530000.00 4550000.00 69600.00 PC(O-18:2(9Z,12Z)/2:0) 4580000.00 98900.00 2130000.00 2950000.00 560000.00 185000.00 402000.00 3520000.00 16200000.00 11000000.00 9120000.00 9850000.00 4570000.00 5080000.00 5530000.00 628000.00 93400.00 PE(18:2(9Z,12Z)/0:0) 48600000.00 48600000.00 27900000.00 38200000.00 9080000.00 45900.00 46800.00 14300000.00 58700000.00 63200000.00 20500000.00 54200000.00 53300000.00 17000000.00 10100000.00 26300000.00 29800000.00 PE(20:3(8Z,11Z,14Z)/0:0) 56300.00 62300.00 1780000.00 1850000.00 155000.00 242000.00 781000.00 857000.00 98200.00 95600.00 2180000.00 42200.00 46800.00 1190000.00 1130000.00 1580000.00 1570000.00 PE(22:4(7Z,10Z,13Z,16Z)/0:0) 833000.00 959000.00 913000.00 1050000.00 165000.00 264000.00 139000.00 290000.00 142000.00 132000.00 89900.00 128000.00 249000.00 1400000.00 56600.00 272000.00 224000.00 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 58200000.00 60000000.00 26000000.00 32800000.00 5520000.00 164000.00 17200000.00 19800000.00 66300000.00 65600000.00 27400000.00 1080000.00 51300000.00 532000.00 19800000.00 22400000.00 25100000.00 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 Pentadecanoyl-EA_1 33600.00 30100.00 109000.00 Pentadecanoyl-EA_2 10200.00 9000.00 PGH2-EA_1 34800.00 30700.00 34500.00 PGH2-EA_2 4480.00 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 3210000.00 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 530000.00 175000.00 77600.00 15000.00 116000.00 494000.00 18200.00 19900.00 29700.00 157000.00 179000.00 20500.00 28300.00 103000.00 141000.00 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 3790000.00 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 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 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 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 122000.00 165000.00 533000.00 547000.00 237000.00 142000.00 131000.00 62600.00 643000.00 16900.00 9930.00 72200.00 20200.00 452000.00 7300.00 74100.00 242000.00 Pregnenolone acetate_2 122000.00 165000.00 533000.00 547000.00 237000.00 10500.00 122000.00 62600.00 133000.00 118000.00 162000.00 140000.00 36400.00 96100.00 104000.00 74100.00 242000.00 Prinomide 1510000.00 1260000.00 1460000.00 1640000.00 77500.00 79300.00 41800.00 2110000.00 358000.00 437000.00 646000.00 1060000.00 1130000.00 346000.00 440000.00 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 Promegestone_1 760000.00 723000.00 3890000.00 4330000.00 839000.00 1070000.00 2110000.00 2600000.00 114000.00 4620000.00 8460000.00 206000.00 88100.00 4440000.00 3670000.00 263000.00 162000.00 Promegestone_2 29100.00 90800.00 7070.00 25400.00 6470.00 64200.00 59500.00 913000.00 1060000.00 20700.00 185000.00 173000.00 1370000.00 1270000.00 13500.00 124000.00 Prostaglandin H2_1 153000.00 91800.00 226000.00 334000.00 192000.00 383000.00 60200.00 21800.00 383000.00 129000.00 101000.00 7980.00 468000.00 195000.00 148000.00 57300.00 48900.00 Prostaglandin H2_2 11000.00 38100.00 24000.00 210000.00 251000.00 25400.00 52000.00 93800.00 120000.00 166000.00 27300.00 70100.00 PS(O-18:0/0:0)_1 1170000.00 1410000.00 526000.00 567000.00 40100.00 73100.00 252000.00 307000.00 68500.00 64800.00 1140000.00 1840000.00 1620000.00 2270000.00 2470000.00 540000.00 637000.00 PS(O-18:0/0:0)_2 565000.00 571000.00 137000.00 170000.00 137000.00 177000.00 244000.00 268000.00 21700.00 1060000.00 999000.00 985000.00 13400.00 63700.00 693000.00 329000.00 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 6000000.00 9040000.00 3590000.00 203000.00 193000.00 5020000.00 5900000.00 11200000.00 15900000.00 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 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 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 Quassin 12400.00 12900.00 9200.00 Quinoxaline-2-carboxylic acid 59600000.00 42200000.00 35900000.00 47000.00 28800000.00 2090000.00 39500000.00 58000000.00 28000000.00 22000000.00 19300000.00 22700000.00 23900000.00 22700000.00 22000.00 34500000.00 34100000.00 Rehmaionoside C 49800.00 38600.00 29000.00 15000.00 37300.00 1910000.00 1060000.00 206000.00 226000.00 1230000.00 1150000.00 49700.00 69200.00 Retinal 19200.00 Retinoate_1 125000.00 104000.00 1530000.00 1550000.00 449000.00 609000.00 1140000.00 1150000.00 2920000.00 2690000.00 145000.00 17600.00 9300.00 2070000.00 2660000.00 12900.00 31100.00 Retinoate_2 15100.00 199000.00 274000.00 204000.00 146000.00 78900.00 164000.00 796000.00 324000.00 101000.00 905000.00 1100000.00 Riboflavin 451000.00 463000.00 970000.00 877000.00 529000.00 607000.00 589000.00 530000.00 29600.00 31900.00 46200.00 331000.00 375000.00 1800000.00 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-Acetylthioethanolamine 385000.00 568000.00 1230000.00 774000.00 1210000.00 1180000.00 197000.00 136000.00 20900.00 484000.00 1380000.00 26500.00 21400.00 190000.00 559000.00 1200000.00 477000.00 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 106000.00 100000.00 Sannamycin A_2 6300.00 sarmentogenin 35200.00 36500.00 Schizandrin C 561000.00 543000.00 439000.00 580000.00 42600.00 23900.00 488000.00 590000.00 3880000.00 64800.00 3630000.00 767000.00 257000.00 3980000.00 3970000.00 684000.00 252000.00 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 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 1780000.00 1520000.00 2650000.00 46100.00 829000.00 1010000.00 1940000.00 1700000.00 5550000.00 4960000.00 1560000.00 1340000.00 1310000.00 3760000.00 4300000.00 1010000.00 728000.00 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 208000.00 120000.00 134000.00 275000.00 138000.00 1120000.00 916000.00 1570000.00 6010.00 366000.00 679000.00 681000.00 123000.00 200000.00 Sphingosine 1-phosphate 1870000.00 1810000.00 507000.00 554000.00 57000.00 91200.00 263000.00 237000.00 670000.00 714000.00 44300.00 2030000.00 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 Stearoylcarnitine_1 1120000.00 1770000.00 50100.00 101000.00 99700.00 80100.00 132000.00 167000.00 2930000.00 84400.00 2690000.00 1100000.00 1580000.00 2020000.00 440000.00 497000.00 227000.00 Stearoylcarnitine_2 1050000.00 1090000.00 634000.00 414000.00 16500.00 50500.00 362000.00 606000.00 115000.00 99800.00 3170000.00 1590000.00 1480000.00 72500.00 83000.00 310000.00 188000.00 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 2950000.00 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 Sulfoglycolithocholic acid 19100000.00 17000000.00 2390000.00 1740000.00 5190000.00 6050000.00 275000000.00 311000000.00 155000000.00 17600000.00 8180000.00 2440000.00 2640000.00 12900.00 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 62300000.00 20600000.00 2610000.00 175000.00 30200000.00 694000.00 211000.00 115000.00 160000000.00 643000000.00 141000000.00 120000000.00 112000000.00 802000000.00 167000000.00 42700.00 146000.00 Taurocholate_2 100000000.00 56500000.00 4470000.00 12700000.00 30600000.00 43400000.00 14200.00 45800.00 27100000.00 26500000.00 19500000.00 241000000.00 172000000.00 21700000.00 1350000000.00 16500.00 Taurodeoxycholate_1 2630000.00 2640000.00 62300.00 101000.00 283000.00 77100.00 5590000.00 5620000.00 3890000.00 195000.00 233000.00 4310000.00 4320000.00 13700.00 Taurodeoxycholate_2 41800.00 135000.00 12600.00 9710.00 13400.00 31600000.00 25300000.00 44700000.00 177000.00 31600.00 37500000.00 53100000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_1 1160000.00 1470000.00 929000.00 1170000.00 27500.00 129000.00 851000.00 687000.00 132000.00 122000.00 109000.00 438000.00 950000.00 102000.00 109000.00 741000.00 769000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_2 1150000.00 1010000.00 669000.00 1060000.00 15600.00 19800.00 178000.00 339000.00 165000.00 154000.00 125000.00 638000.00 596000.00 110000.00 106000.00 674000.00 261000.00 Taxa-4(20),11(12)-dien-5alpha-yl acetate_3 92100.00 158000.00 659000.00 755000.00 105000.00 45600.00 336000.00 371000.00 13400.00 10300.00 20400.00 12700.00 6000.00 8630.00 8920.00 21100.00 10700.00 Terbufos 39700.00 43900.00 44100.00 43100.00 39700.00 39600.00 33100.00 2130000.00 56300.00 54100.00 1310000.00 66000.00 62400.00 2260000.00 36600.00 3360000.00 52300.00 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 305000.00 314000.00 6750000.00 6550000.00 5300000.00 5400000.00 15900000.00 293000.00 907000.00 846000.00 4800000.00 14400000.00 246000.00 664000.00 705000.00 13000000.00 225000.00 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 892000.00 529000.00 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 60900000.00 60800000.00 90600000.00 1830000.00 64100000.00 99300000.00 122000000.00 9920000.00 49600000.00 50100000.00 66800000.00 61700000.00 79900000.00 1530000.00 118000000.00 36600000.00 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 1510000.00 1660000.00 765000.00 974000.00 141000.00 146000.00 692000.00 607000.00 55800.00 60800.00 3290000.00 2750000.00 2590000.00 1400000.00 1230000.00 1460000.00 1430000.00 Toxyl angelate_2 2020000.00 665000.00 30300.00 77800.00 354000.00 490000.00 13400.00 2380000.00 4000000.00 250000.00 2520000.00 304000.00 2490000.00 3230000.00 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 80000.00 65000.00 44500.00 52000.00 513000.00 648000.00 1460000.00 1130000.00 63500.00 70200.00 1910000.00 62500.00 3150000.00 1320000.00 1290000.00 1680000.00 1720000.00 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 Tridecanamide 323000.00 335000.00 356000.00 358000.00 402000.00 415000.00 360000.00 401000.00 281000.00 256000.00 291000.00 268000.00 268000.00 323000.00 351000.00 325000.00 377000.00 Tris(butoxyethyl)phosphate 533000.00 531000.00 713000.00 458000.00 1520000.00 67900.00 78200.00 1810000.00 1590000.00 1840000.00 422000.00 325000.00 2400000.00 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 Tyramine_1 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 Tyramine_2 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 Uracil_1 11600000.00 11100000.00 140000.00 11700000.00 8960000.00 9940000.00 149000.00 17100000.00 9080000.00 11300000.00 8310000.00 13100000.00 148000.00 10900000.00 8410000.00 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 2790000.00 102000.00 102000.00 Urocanate_2 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_3 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 Urocanate_4 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 Virol B 6030.00 10500.00 364000.00 261000.00 233000.00 158000.00 67800.00 194000.00 795000.00 772000.00 190000.00 11800.00 475000.00 412000.00 Vomitoxin 973000.00 1540000.00 115000.00 83600.00 293000.00 97300.00 13600.00 5030000.00 3490000.00 2860000.00 638000.00 1720000.00 18900.00 7260000.00 WR 1065 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 Wyerone 124000.00 86900.00 94400.00 14500.00 17200.00 30200.00 63600.00 12000.00 850000.00 235000.00 68800.00 67100.00 1510000.00 1510000.00 13700.00 Xanomeline 5990000.00 4920000.00 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 Xestoaminol C_1 1660000.00 2010000.00 1310000.00 1240000.00 1150000.00 1140000.00 1510000.00 1300000.00 46400.00 46800.00 106000.00 1970000.00 37000.00 104000.00 108000.00 1630000.00 1650000.00 Xestoaminol C_2 769000.00 764000.00 729000.00 718000.00 716000.00 738000.00 756000.00 825000.00 670000.00 11800.00 671000.00 762000.00 11300.00 10500.00 702000.00 675000.00 895000.00 Xylobiose 11500.00 8030.00 12900.00 65200.00 15800.00 69600.00 66100.00 65600.00 56200.00 62000.00 49800.00 12200.00 41800.00 1880000.00 89100.00 82700.00 Zearalenone 2440000.00 1290000.00 51700.00 285000.00 823000.00 598000.00 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 601000.00 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 (-)-Jolkinol A 7.02 481.2602 42608246 (+)-Bornane-2,5-dione_1 6.83 167.1067 20218 C03037 (+)-Bornane-2,5-dione_2 14.39 167.1066 20218 C03037 (+)-Bornane-2,5-dione_3 12.48 167.1070 20218 C03037 (3-Arylcarbonyl)-alanine_1 6.99 194.0812 412786 C03450 (3-Arylcarbonyl)-alanine_2 10.06 194.0815 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 12.77 329.2474 445580 C06429 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1 11.09 357.2793 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2 10.21 357.2782 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3 9.16 357.2771 9831416 C16185 (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_4 14.88 357.2778 9831416 C16185 (6Z,9Z,12Z)-Octadecatrienoic acid_1 12.12 279.2320 5280933 C06426 (6Z,9Z,12Z)-Octadecatrienoic acid_2 12.01 279.2321 5280933 C06426 (6Z,9Z,12Z)-Octadecatrienoic acid_3 13.95 279.2319 5280933 C06426 (8Z,11Z,14Z)-Icosatrienoic acid 14.93 307.2627 5280581 C03242 (9Z)-Hexadecenoic acid_1 11.73 255.2322 445638 C08362 (9Z)-Hexadecenoic acid_2 14.37 255.2323 445638 C08362 (9Z)-Hexadecenoic acid_3 12.77 255.2323 445638 C08362 (9Z)-Hexadecenoic acid_4 12.36 255.2322 445638 C08362 (9Z)-Octadecenoic acid 15.75 283.2640 445639 C00712 (E)-4-(Trimethylammonio)but-2-enoate 1.17 144.1022 5462194 C04114 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 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 5.88 229.1179 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 2.25 293.0540 39185 C14423 10-Desacetyltaxuyunnanin C 9.87 463.2709 5460449 C15538 10E,12E-tetradecadiene-4,6-diynoic acid 11.25 217.1220 5312705 10-fluoro-capric acid_1 11.09 191.1434 9542 10-fluoro-capric acid_2 15.48 191.1439 9542 10-fluoro-capric acid_3 15.16 191.1425 9542 10-fluoro-capric acid_4 8.34 191.1437 9542 10-oxo-nonadecanoic acid 14.45 313.2735 5312916 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 6.53 437.2353 228786 C14664 11-Chloro-8E,10E-undecadien-1-ol 5.98 203.1177 44256516 11H-Benz[bc]aceanthrylene 0.84 241.1026 164558 C19335 14'-apo-beta-Carotenal 14.53 311.2367 5280992 C06734 16-bromo-9E-hexadecenoic acid 8.48 333.1429 5312946 1'-Acetoxyeugenol acetate_1 10.54 265.1057 4484222 C10427 1'-Acetoxyeugenol acetate_2 7.07 265.1053 4484222 C10427 1-Aminocyclopropane-1-carboxylate 1.57 102.0556 5460234 C01234 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 12.50 221.1250 25200474 C01298 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate 0.82 263.0088 5281976 C11811 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine 12.82 482.3592 3983 C13903 1-Phenylethylamine 5.60 122.0969 7408 C02455 1-Pyrroline-2-carboxylate 1.96 114.0555 440046 C03564 1-Tridecene-3,5,7,9,11-pentayne 6.27 163.0523 441552 C08464 2-(3'-Methylthio)propylmalic acid 1.67 223.0633 24883455 C17214 2-(6'-Methylthio)hexylmalic acid 1.46 265.1113 44237240 C17226 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate 8.88 327.1410 255266 C15056 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_1 9.21 273.1493 441962 C09003 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_2 8.38 273.1492 441962 C09003 2,3,5-Trihydroxytoluene 2.06 141.0546 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 3.60 283.1225 3003768 C15084 2,4,5-Trichloro-2,5-cyclohexadiene-1-ol 1.32 198.9461 62 C06598 2,4,6-Trichloro-4'-biphenylol 0.96 272.9636 105036 C14189 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_1 5.25 247.1287 56927717 C19972 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_2 5.67 247.1284 56927717 C19972 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose_3 2.08 247.1287 56927717 C19972 2,4-DP 1.33 234.9908 8427 C11020 2,5-Dichloro-4-oxohex-2-enedioate 0.75 226.9515 11966252 C12835 2,5-Dioxopentanoate 1.67 131.0343 21872870 C00433 2-Aceto-2-hydroxybutanoate 0.90 147.0656 21 C00659 2-Amino-9,10-epoxy-8-oxodecanoic acid 5.57 216.1233 443587 C12027 2-Amino-9H-pyrido[2,3-b]indole 3.37 184.0864 62805 C19186 2-Aminoadenosine 7.17 283.1157 72200 C00939 2-Aminomuconate 6.99 158.0460 20849110 C02220 2-Chloro-cis,cis-muconate 1.34 176.9960 9543209 C03572 2E,4Z-Heptadien-1-ol 6.24 113.0967 11355460 2-Ethylhexyl phthalate_1 8.93 279.1582 C03343 2-Ethylhexyl phthalate_2 12.12 279.1597 C03343 2-Ethylhexyl phthalate_3 13.22 279.1598 C03343 2-Furoate 0.92 113.0238 6919 C01546 2-Hydroxycyclohexan-1-one 6.66 115.0759 10785 C01147 2-Hydroxyethylphosphonate 1.30 127.0158 89954 C06451 2-Hydroxymethylclavam 0.83 144.0656 3050259 C17357 2-Naphthylamine_1 6.26 144.0816 7057 C02227 2-Naphthylamine_2 6.72 144.0812 7057 C02227 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid 11.88 571.2985 56936283 2-Oxoglutaramate 1.20 146.0449 48 C00940 2-Oxosuberate 6.27 189.0742 146903 C16589 2R-aminoheptanoic acid_1 5.66 146.1179 5312964 2R-aminoheptanoic acid_2 1.86 146.1176 5312964 2R-aminoheptanoic acid_3 1.50 146.1178 5312964 2-Thiophenesulfonamide 0.30 163.9838 72881 C14764 3-(2-Hydroxyphenyl)propanoate 11.95 167.0706 6930705 C01198 3,3'-Dimethylbisphenol A 11.09 257.1540 6620 C14339 3,4-Dihydroxyphenylethyleneglycol_1 5.51 171.0647 91528 C05576 3,4-Dihydroxyphenylethyleneglycol_2 3.04 171.0634 91528 C05576 3,4-Methylenedioxymethamphetamine_1 7.14 194.1159 1615 C07577 3,4-Methylenedioxymethamphetamine_2 5.39 194.1177 1615 C07577 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_1 12.90 177.1639 14656044 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_2 14.36 177.1641 14656044 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_3 7.45 177.1641 14656044 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_4 11.48 177.1643 14656044 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1 9.49 407.2798 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2 10.03 407.2800 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3 9.13 407.2794 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_4 9.80 407.2799 439472 C01292 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_5 8.86 407.2799 439472 C01292 3-amino-octanoic acid_1 3.08 160.1335 295606 3-amino-octanoic acid_2 6.67 160.1337 295606 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 0.78 216.9230 53665 C19205 3-Chloro-D-alanine_1 0.68 124.0148 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 10.08 463.3041 5460083 C02513 3-Dehydroecdysone_2 10.91 463.3040 5460083 C02513 3-Dehydroshikimate 1.96 173.0438 C02637 3-Deoxyvitamin D3 16.95 369.3512 24779628 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1 9.84 373.2743 251872 C15057 3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2 9.36 373.2743 251872 C15057 3-Hydroxyanthranilate 5.13 154.0502 86 C00632 3-Hydroxy-L-glutamate 3.11 164.0541 439897 C03066 3-Ketosphingosine 11.28 298.2735 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 8.36 146.0600 150946 C02796 3-Methyleneoxindole_3 7.43 146.0598 150946 C02796 3-Methylguanine_1 5.40 166.0718 76292 C02230 3-Methylguanine_2 2.69 166.0730 76292 C02230 3-O-alpha-Mycarosylerythronolide B 11.88 547.3469 441108 C06630 3-Oxochola-1,4-dien-24-oic Acid_1 9.50 371.2576 5283991 3-Oxochola-1,4-dien-24-oic Acid_2 9.10 371.2579 5283991 3-Oxochola-1,4-dien-24-oic Acid_3 10.67 371.2581 5283991 3-Sulfocatechol 1.88 191.0000 9543247 C06336 3-Sulfomuconate 2.32 222.9906 9543213 C06675 3-Sulfopyruvate_1 1.37 168.9815 440717 C05528 3-Sulfopyruvate_2 1.94 168.9787 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 6.26 210.1255 104856 C19574 4,10-undecadiynal 9.79 163.1119 5283360 4,6'-Epoxyorotiniflavan-4-ol 11.36 437.1948 44257141 4,7-dioxo-octanoic acid 8.20 173.0827 244084 4-Acetamidobutanoate_1 4.55 146.0813 6991994 C02946 4-Acetamidobutanoate_2 1.29 146.0814 6991994 C02946 4-Amino-2-hydroxylamino-6-nitrotoluene_1 12.27 184.0733 9543061 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene_2 11.86 184.0734 9543061 C16403 4-Aminobiphenyl 12.26 170.0968 7102 C10998 4-Aminobutanoate 0.88 104.0712 119 C00334 4-Cumylphenol 12.70 213.1276 11742 C14258 4-Dodecylphenol_1 14.61 263.2368 66030 C14245 4-Dodecylphenol_2 13.79 263.2365 66030 C14245 4-Fluorocyclohexadiene-cis,cis-1,2-diol_1 5.39 131.0495 11829464 C16483 4-Fluorocyclohexadiene-cis,cis-1,2-diol_2 8.04 131.0496 11829464 C16483 4-Guanidinobutanal_1 1.73 130.0978 559 C02647 4-Guanidinobutanal_2 4.95 130.0977 559 C02647 4-Guanidinobutanoate_1 6.72 146.0934 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 2.51 105.0551 10413 C00989 4-Hydroxybutanoic acid_2 2.28 105.0552 10413 C00989 4-Hydroxybutanoic acid_3 1.90 105.0550 10413 C00989 4-Hydroxyphenylacetate 7.65 153.0552 127 C00642 4-Ketocyclophosphamide 6.68 275.0133 33676 C07644 4'-Methoxychalcone 0.81 239.1066 641818 4-Nitrophenol 3.09 140.0346 980 C00870 4-Oxoproline_1 1.96 130.0501 107541 C01877 4-Oxoproline_2 0.81 130.0500 107541 C01877 4-Phenethylphenol 6.54 199.1102 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 1.46 144.0484 1136 C04294 5,6-Dihydrothymine_1 0.99 129.0659 93556 C00906 5,6-Dihydrothymine_2 2.52 129.0662 93556 C00906 5,6-Dihydrouracil 1.34 115.0507 649 C00429 5,7,9,11,13-tetradecapentaenoic acid_1 11.58 219.1380 5312410 5,7,9,11,13-tetradecapentaenoic acid_2 12.45 219.1378 5312410 5,7,9,11,13-tetradecapentaenoic acid_3 14.08 219.1383 5312410 5-Acetamidopentanoate_1 2.31 160.0970 439903 C03087 5-Acetamidopentanoate_2 5.92 160.0970 439903 C03087 5-Acetamidopentanoate_3 1.30 160.0971 439903 C03087 5alpha-Androstan-17beta-ol propionate 15.32 333.2789 238386 C15373 5-Aminolevulinate_1 0.85 132.0659 137 C00430 5-Aminolevulinate_2 2.06 132.0657 137 C00430 5-Aminolevulinate_3 2.72 132.0638 137 C00430 5-exo-Hydroxy-1,2-campholide 7.53 185.1154 440138 C03843 5-Guanidino-2-oxopentanoate 1.22 174.0876 25244978 C03771 5-Hydroxyindoleacetate_1 6.81 192.0657 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_1 6.26 119.0722 25945 C02804 5-Hydroxypentanoate_2 0.96 119.0705 25945 C02804 5-L-Glutamyl-taurine 8.75 255.0654 68759 C05844 5-Methylthiopentanaldoxime 0.81 148.0808 25010757 C17245 5-Nitro-ortho-anisidine 0.81 169.0589 7447 C19469 5-N-Methyloxaluric acid 1.18 147.0409 443075 C11117 5-O-Methyl-myo-inositol 6.99 195.0852 439990 C03365 5S-HETE di-endoperoxide 13.57 403.2334 52921873 5-Sulfosalicylate_1 4.31 218.9951 7322 C16199 5-Sulfosalicylate_2 3.95 218.9948 7322 C16199 5-Sulfosalicylate_3 2.28 218.9957 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 15.76 240.1623 57339187 C20409 7,8-Diaminononanoate 0.82 189.1602 652 C01037 7-Chloroemodin 6.27 305.0221 442729 C10311 7-oxo-11E,13-Tetradecadienoic acid_1 12.31 239.1644 44256504 7-oxo-11E,13-Tetradecadienoic acid_2 10.06 239.1644 44256504 8-Deoxylactucin 9.71 261.1102 442196 C09392 9,12,13-TriHOME_1 10.34 331.2484 9858729 C14833 9,12,13-TriHOME_2 9.77 331.2483 9858729 C14833 9,12,15-Octadecatrien-1-ol 16.48 265.2528 5367327 9,12-Hexadecadienylcarnitine 13.12 424.3416 9-amino-nonanoic acid 5.27 174.1487 136877 Abacavir 6.42 287.1607 441300 C07624 Abietate_1 13.85 303.2315 10569 C06087 Abietate_2 12.50 303.2319 10569 C06087 Acutumidine 0.81 384.1204 442840 C10565 Agroclavine_1 14.57 239.1538 73484 C09023 Agroclavine_2 14.76 239.1535 73484 C09023 Alantolactone_1 12.53 233.1536 72724 C09289 Alantolactone_2 14.19 233.1548 72724 C09289 Albafuran A 8.56 379.1919 5281297 C08732 Allantoate 0.75 177.0612 5287444 C00499 Allantoin 0.91 159.0512 204 C01551 Allidochlor_1 11.72 174.0678 7157 C19043 Allidochlor_2 12.77 174.0679 7157 C19043 alpha-Ergocryptine 11.87 576.3192 134551 C07545 alpha-Erythroidine 11.34 274.1451 441076 C06531 alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol 13.67 304.1714 231445 C15028 alpha-Ionone_1 14.62 193.1588 5282108 C12286 alpha-Ionone_2 15.33 193.1586 5282108 C12286 alpha-Methylstyrene_1 9.22 119.0859 7407 C14395 alpha-Methylstyrene_2 11.36 119.0860 7407 C14395 alpha-Oxo-benzeneacetic acid 6.67 151.0393 11915 C02137 alpha-Ribazole 5.89 279.1336 160433 C05775 alpha-Santonin 13.81 247.1318 221071 C02206 alpha-Sinensal_1 12.83 219.1744 5281534 C09729 alpha-Sinensal_2 15.93 219.1743 5281534 C09729 Aminoimidazole ribotide 0.86 296.0654 161500 C03373 Ammeline 5.49 128.0547 12583 C08733 Anandamide (18:3, n-6) 14.61 322.2742 5283445 Anthopleurine 5.60 178.1063 14844435 C16994 Anthranilate 7.39 138.0552 227 C00108 Apigenin 9.71 271.0608 5280443 C01477 Arachidonate_1 14.39 305.2470 444899 C00219 Arachidonate_2 12.71 305.2470 444899 C00219 Arnebinol 14.19 245.1537 5281558 C09917 Aromatic aldehyde_1 5.40 107.0497 240 C00193 Aromatic aldehyde_2 3.37 107.0494 240 C00193 Aspartame_1 6.40 295.1294 134601 C11045 Aspartame_2 11.02 295.1273 134601 C11045 Bakkenolide A_1 14.37 235.1695 442173 C09350 Bakkenolide A_2 12.73 235.1697 442173 C09350 Bakkenolide A_3 14.60 235.1695 442173 C09350 Batrachotoxin 11.94 539.3135 6324647 C13750 Bentazone-sodium 6.86 263.0459 13124860 C18594 Benz[a]acridine_1 1.22 230.0957 9180 C19337 Benz[a]acridine_2 14.34 230.0971 9180 C19337 Benz[a]acridine_3 9.33 230.0959 9180 C19337 Benzimidazole 0.88 119.0589 5798 C02009 Benzoate 3.37 123.0445 242 C00180 Benzofuran 5.68 119.0494 9223 C14512 Benzotrichloride 2.29 194.9511 7367 C19166 Benzoyl phosphate 2.29 203.0120 151426 C06206 Benzyl 2-methyl-3-oxobutanoate 6.27 207.1023 440192 C04000 Benzyl nicotinate 7.46 214.0855 7191 C12865 beta-Carboline 7.03 169.0764 64961 C20157 Betamethasone 6.37 393.2088 9782 C06848 Biochanin A 8.82 285.0769 5280373 C00814 Biotin 1.74 245.0964 171548 C00120 Bis(chloromethyl) ether 0.14 114.9726 10967 C19158 Bixin_1 15.63 395.2208 6376436 C08582 Bixin_2 15.88 395.2208 6376436 C08582 Botrydial 10.79 311.1846 185781 C09622 Buclizine 11.36 433.2413 6729 C07777 Bufadienolide 9.87 355.2635 C16921 Buprenorphine_1 11.32 468.3100 644073 C08007 Buprenorphine_2 13.33 468.3109 644073 C08007 Buprenorphine_3 12.71 468.3092 644073 C08007 Butabarbital_1 5.13 213.1235 2479 C07827 Butabarbital_2 12.51 213.1233 2479 C07827 Calcium glycerophosphate 0.86 210.9677 C12935 Calystegin B2 2.85 176.0924 443000 C10851 Capillanol 10.18 175.1118 5315669 C17783 CCCP 1.35 205.0289 2603 C11164 Cholesterol sulfate 8.80 467.3210 65076 C18043 Cinnamaldehyde_1 9.81 133.0650 637511 C00903 Cinnamaldehyde_2 2.72 133.0658 637511 C00903 Cinnamaldehyde_3 7.23 133.0649 637511 C00903 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1 10.21 189.0916 5459789 C06589 cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2 10.09 189.0914 5459789 C06589 Clopyralid 0.93 191.9624 15553 C18779 Codeinone 12.43 298.1447 5459910 C06171 Corticosterone_1 9.33 347.2225 5753 C02140 Corticosterone_2 9.89 347.2232 5753 C02140 Coumarin_1 3.53 147.0444 323 C05851 Coumarin_2 7.53 147.0444 323 C05851 Coumestrol 3-O-glucoside 7.13 431.0961 44257528 Creatine 1.01 132.0770 586 C00300 Crotanecine_1 1.92 172.0969 394146 C10284 Crotanecine_2 4.55 172.0968 394146 C10284 Cucurbic acid_1 13.54 213.1470 5281159 C08482 Cucurbic acid_2 9.22 213.1480 5281159 C08482 Cyclohexane-1,3-dione_1 2.42 113.0602 10434 C01066 Cyclohexane-1,3-dione_2 10.52 113.0602 10434 C01066 Cyclohexane-1,3-dione_3 3.42 113.0601 10434 C01066 Cyclohexylsulfamate 6.54 180.0704 3372845 C02824 Cytidine 1.74 244.0927 6175 C00475 Cytosine_1 1.73 112.0509 597 C00380 Cytosine_2 2.29 112.0511 597 C00380 Deazaflavin 1.18 214.0596 5376058 C01800 Debromoaplysiatoxin 8.50 593.3316 2967 C05148 Decoside 11.44 547.2876 441854 C08860 Deethylatrazine 6.26 188.0709 22563 C06559 Dehydrospermidine 1.17 144.1478 23657850 C15853 Deisopropyldeethylatrazine 1.33 146.0231 18831 C06560 Dethiobiotin_1 5.35 215.1396 643 C01909 Dethiobiotin_2 7.04 215.1389 643 C01909 D-Galactose 6-sulfate 2.35 261.0282 439386 C01067 D-Glucarate 1.01 211.0440 33037 C00818 D-Glucose 6.67 181.0691 5793 C00031 Diacetylaminoazotoluene 12.61 310.1534 6751 C17380 Dienestrol_1 11.59 267.1399 667476 C08090 Dienestrol_2 12.16 267.1380 667476 C08090 Diethylene glycol_1 1.69 107.0710 8117 C14689 Diethylene glycol_2 7.53 107.0708 8117 C14689 Diethylpropion 5.16 206.1520 7029 C06954 Difenpiramide_1 11.94 289.1349 100472 C17720 Difenpiramide_2 8.94 289.1346 100472 C17720 Dihydro-4,4-dimethyl-2,3-furandione_1 3.88 129.0553 39 C01125 Dihydro-4,4-dimethyl-2,3-furandione_2 0.94 129.0548 39 C01125 Dihydro-4,4-dimethyl-2,3-furandione_3 1.69 129.0527 39 C01125 Dimepiperate 6.32 264.1422 91679 C14571 Dimethisterone 9.36 341.2477 6607 C07628 Dinitrochlorobenzene_1 2.32 202.9854 6 C14397 Dinitrochlorobenzene_2 1.87 202.9852 6 C14397 Dinitrochlorobenzene_3 1.47 202.9873 6 C14397 Diosgenin_1 11.48 415.3225 99474 C08898 Diosgenin_2 10.13 415.3225 99474 C08898 D-Lysopine 1.34 219.1344 193187 C04020 Dobutamine 13.65 302.1763 36811 C06967 D-Octopine 2.14 247.1394 108172 C04137 Dodecanamide 11.20 200.2010 14256 C13831 Dodemorph 14.54 282.2789 61899 C18786 Dopamine 4.69 154.0865 681 C03758 D-Ribitol 5-phosphate 1.18 233.0420 151104 C01068 D-Ribose 1.57 151.0619 10975657 C00121 Epothilone C 9.52 478.2617 9891226 C15694 Ethephon 0.26 144.9824 27982 C18399 Etidronic acid 1.89 206.9799 3305 C07736 Etodolac 12.42 288.1604 3308 C06991 Fagomine_1 1.33 148.0970 72259 C10144 Fagomine_2 1.99 148.0968 72259 C10144 Felbamate 5.37 239.1028 3331 C07501 Fenoprofen 8.02 243.1012 3342 C06997 Ferricyanide_1 2.28 212.9614 439210 C00324 Ferricyanide_2 1.53 212.9590 439210 C00324 Fexofenadine 11.73 502.2929 3348 C06999 Fludrocortisone acetate 8.11 423.2169 225609 C08186 Furfural diethyl acetal_1 6.32 171.0996 83553 C14280 Furfural diethyl acetal_2 12.27 171.0998 83553 C14280 Furfural diethyl acetal_3 7.88 171.1018 83553 C14280 Fusicoccin H_1 11.15 483.2964 5281364 C09093 Fusicoccin H_2 9.73 483.2975 5281364 C09093 gamma-Coniceine 5.43 126.1282 442632 C10138 gamma-Glutamyl-gamma-aminobutyraldehyde 2.87 217.1186 25246104 C15700 gamma-L-Glutamyl-D-alanine 1.39 219.0969 25200557 C03738 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 3.03 322.1064 7098648 C04544 Glutarate_1 2.88 133.0497 743 C00489 Glutarate_2 0.90 133.0498 743 C00489 Glycocholate_1 9.23 466.3173 10140 C01921 Glycocholate_2 8.75 466.3166 10140 C01921 Glycyl-leucine_1 1.57 189.1233 92843 C02155 Glycyl-leucine_2 1.39 189.1233 92843 C02155 Glycyl-leucine_3 5.59 189.1235 92843 C02155 GV 150013X 9.87 535.2708 5311147 C15096 Gymnodimine_1 12.09 508.3401 11649137 C20025 Gymnodimine_2 13.33 508.3401 11649137 C20025 Heneicosanedioic acid_1 14.51 357.2999 9543668 Heneicosanedioic acid_2 14.70 357.2999 9543668 hexadecanedioic acid mono-L-carnitine ester 10.21 430.3162 566787 Hexadecasphinganine 10.60 274.2741 656816 C13915 Hexylamine 5.22 102.1283 8102 C08306 Himbacine 14.38 346.2741 6436265 C10598 Hippurate 6.67 180.0656 464 C01586 Histamine 0.76 112.0875 774 C00388 Hoechst 33342 7.53 453.2417 1464 C11189 Homostachydrine 1.90 158.1177 441447 C08283 Imazaquin 11.86 312.1343 54739 C05076 Indole_1 5.40 118.0655 798 C00463 Indole_2 6.27 118.0658 798 C00463 Indole_3 14.45 118.0655 798 C00463 Indole_4 6.67 118.0656 798 C00463 Indole-3-acetaldehyde_1 5.60 160.0760 800 C00637 Indole-3-acetaldehyde_2 6.27 160.0762 800 C00637 Indole-3-acetate_1 8.47 176.0709 802 C00954 Indole-3-acetate_2 5.56 176.0709 802 C00954 Indoleamine 1.01 133.0741 230280 C01819 Indolelactate 7.89 206.0810 92904 C02043 Indospicine 5.20 174.1238 108010 C08288 Ipazine 9.48 244.1310 15950 C19103 Isodomedin 8.57 393.2252 442045 C09115 Isoquinoline_1 9.16 130.0655 8405 C06323 Isoquinoline_2 6.26 130.0650 8405 C06323 Isoquinoline_3 5.76 130.0656 8405 C06323 Isovalerylcarnitine 6.74 246.1697 169235 C20826 Karwinaphthol B 12.61 289.1420 442522 C09942 Ketoprofen 11.02 255.1031 3825 C01716 L-2,4-Diaminobutanoate_1 0.91 119.0835 134490 C03283 L-2,4-Diaminobutanoate_2 1.25 119.0835 134490 C03283 L-2-Aminoadipate_1 1.03 162.0762 92136 C00956 L-2-Aminoadipate_2 1.91 162.0760 92136 C00956 L-Arginine 0.81 175.1192 6322 C00062 L-Asparagine_1 1.34 133.0611 6267 C00152 L-Asparagine_2 0.81 133.0610 6267 C00152 L-Aspartate 4-semialdehyde 1.26 118.0513 439235 C00441 Latia luciferin 12.53 237.1847 5280505 C02293 L-Carnitine 1.07 162.1127 10917 C00318 L-Citrulline_1 1.30 176.1030 9750 C00327 L-Citrulline_2 0.89 176.1030 9750 C00327 L-Cysteate 1.38 170.0125 7140381 C00506 Lemobiline 10.91 244.1327 442917 C10705 Leukotriene A4_1 10.04 319.2264 5280383 C00909 Leukotriene A4_2 11.76 319.2255 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 1.20 148.0607 33032 C00025 L-Glutamine 0.81 147.0765 5961 C00064 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 3.11 163.0611 439241 C00478 L-Iduronate 2-sulfate_1 2.37 275.0069 439915 C03126 L-Iduronate 2-sulfate_2 1.36 275.0083 439915 C03126 Linoleamide_1 13.74 280.2629 6435901 Linoleamide_2 11.28 280.2630 6435901 Linoleate_1 14.65 281.2478 5280450 C01595 Linoleate_2 12.29 281.2477 5280450 C01595 Linoleate_3 11.59 281.2475 5280450 C01595 L-Kynurenine 5.48 209.0922 161166 C00328 L-Leucine_1 2.72 132.1022 6106 C00123 L-Leucine_2 2.41 132.1022 6106 C00123 L-Lysine 0.70 147.1128 5962 C00047 L-Methionine 1.57 150.0586 6137 C00073 L-Methionine S-oxide_1 8.45 166.0525 158980 C02989 L-Methionine S-oxide_2 0.88 166.0533 158980 C02989 L-Methionine S-oxide_3 1.57 166.0539 158980 C02989 L-Octanoylcarnitine 9.01 288.2171 11953814 C02838 L-Olivosyl-oleandolide_1 9.04 517.3014 443565 C11991 L-Olivosyl-oleandolide_2 9.86 517.3009 443565 C11991 L-Ornithine 0.70 133.0974 6262 C00077 Lovastatin 9.24 405.2647 53232 C07074 L-Palmitoylcarnitine 13.86 400.3417 11953816 C02990 L-Phenylalanine 5.39 166.0866 6140 C00079 L-Pipecolate_1 1.32 130.0866 439227 C00408 L-Pipecolate_2 3.04 130.0866 439227 C00408 L-Proline 0.96 116.0711 145742 C00148 L-Serine 0.81 106.0503 5951 C00065 L-Threonine_1 1.07 120.0660 6288 C00188 L-Threonine_2 0.82 120.0660 6288 C00188 L-Tryptophan 6.27 205.0980 6305 C00078 L-Tyrosine 3.37 182.0814 6057 C00082 L-Valine_1 1.26 118.0867 6287 C00183 L-Valine_2 0.91 118.0867 6287 C00183 Lycodine 0.94 243.1838 5462443 C09876 Lythramine_1 9.88 480.2768 442864 C10604 Lythramine_2 8.96 480.2764 442864 C10604 Maculosin 6.32 261.1235 119404 C10605 Magnoshinin 11.36 415.2127 135783 C10658 Mandelonitrile 7.42 134.0603 10758 C00561 Mannitol 3.36 183.0849 6251 C00392 Mansonone C 11.81 229.1221 21742 C10371 Mebenil 1.37 212.1052 23466 C18913 Mercury(2+) 0.79 202.9784 26623 C00703 Metalaxyl 7.18 280.1536 42586 C10947 Methohexital 6.70 263.1390 9034 C07844 Methyl 2-diazoacetamidohexonate 6.40 215.1257 439447 C01223 Methyl acetyl ricinoleate 13.78 355.2838 5282107 C12280 Methyl methanesulfonate 0.68 111.0105 4156 C19181 Methylimidazoleacetic acid_1 1.59 141.0661 75810 C05828 Methylimidazoleacetic acid_2 1.07 141.0660 75810 C05828 Methylimidazoleacetic acid_3 1.49 141.0661 75810 C05828 Metipranolol_1 9.06 310.2020 31477 C07915 Metipranolol_2 8.69 310.2013 31477 C07915 MG(16:0/0:0/0:0)[rac] 14.45 331.2849 Myriocin 9.42 402.2862 6438394 C19914 N-(3,4-Dichlorophenyl)-malonamate 1.96 247.9859 176947 C04205 N(6)-[(Indol-3-yl)acetyl]-L-lysine 7.09 304.1667 161240 C04211 N(pi)-Methyl-L-histidine 0.81 170.0926 64969 C01152 N,N'-Diethylthiourea 1.01 133.0800 2735009 C19400 N,N'-Diphenyl-p-phenylenediamine 13.02 261.1383 6319 C14501 N1-Methyl-2-pyridone-5-carboxamide_1 5.13 153.0660 69698 C05842 N1-Methyl-2-pyridone-5-carboxamide_2 2.53 153.0639 69698 C05842 N5-Phenyl-L-glutamine_1 5.26 223.1063 18603770 C20843 N5-Phenyl-L-glutamine_2 6.14 223.1079 18603770 C20843 N6-(delta2-Isopentenyl)-adenine_1 4.76 204.1234 92180 C04083 N6-(delta2-Isopentenyl)-adenine_2 4.16 204.1235 92180 C04083 N6-Acetyl-N6-hydroxy-L-lysine 6.27 205.1176 128888 C03955 N6-Methyl-L-lysine 0.81 161.1285 164795 C02728 N-Acetyl-D-fucosamine 6.27 206.1007 11954186 C15480 N-Acetyl-D-tryptophan 7.83 247.1084 439917 C03137 N-Acetyl-L-glutamate 5-semialdehyde 1.24 174.0759 192878 C01250 N-Acetyl-L-histidine 1.21 198.0879 75619 C02997 N-Acetyl-L-leucine_1 6.91 174.1130 70912 C02710 N-Acetyl-L-leucine_2 7.13 174.1130 70912 C02710 N-Acetyl-L-leucine_3 5.16 174.1127 70912 C02710 N-Acetyl-L-leucine_4 2.88 174.1129 70912 C02710 N-Acetyl-L-leucine_5 3.46 174.1127 70912 C02710 N-Acetyl-L-leucine_6 1.95 174.1128 70912 C02710 N-Acetyl-L-phenylalanine 7.47 208.0966 74839 C03519 N-Acetylmethionine 6.07 192.0690 448580 C02712 N-Acetylornithine_1 2.87 175.1078 439232 C00437 N-Acetylornithine_2 1.09 175.1077 439232 C00437 N-Amidino-L-glutamate_1 1.97 190.0822 135313 C03140 N-Amidino-L-glutamate_2 6.26 190.0835 135313 C03140 N-Carbamoylputrescine_1 2.71 132.1127 502 C00436 N-Carbamoylputrescine_2 2.60 132.1128 502 C00436 N-Cyclohexylformamide 5.43 128.1075 13017 C11519 N-Cyclopropylammeline 7.43 168.0866 6321196 C14148 N-Dimethyl-2-aminoethylphosphonate_1 1.75 154.0615 97588 C05680 N-Dimethyl-2-aminoethylphosphonate_2 5.55 154.0614 97588 C05680 N-Ethylglycocyamine 6.26 208.1161 439826 C02852 N-Formimino-L-glutamate 1.08 175.0714 439233 C00439 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 1.79 167.0931 597195 C19872 N-Hydroxy-L-valine 1.01 134.0812 22859864 C20313 Nicotianamine 11.85 304.1495 9882882 C05324 Nicotinamide 1.78 123.0557 936 C00153 Nicotinate 1.54 124.0401 937 C00253 Nitrilacarb 0.87 198.1236 9570637 C18954 N-linoleoyl taurine 6.37 388.2529 52922081 N-Methylhistamine 0.81 126.1028 C05127 N-Methylpelletierine 5.31 156.1386 86786 C06184 N-Monomethyl-2-aminoethylphosphonate 2.08 140.0472 281241 C05679 N-oleoyl glutamic acid_1 9.35 412.3049 6913738 N-oleoyl glutamic acid_2 11.60 412.3076 6913738 Nona-2,6-dienal_1 9.37 139.1118 643731 C08499 Nona-2,6-dienal_2 8.88 139.1118 643731 C08499 Nona-2,6-dienal_3 14.67 139.1118 643731 C08499 Nordazepam 4.39 271.0652 2997 C07486 N-palmitoyl serine 11.33 344.2789 6453686 N-stearoyl serine 12.52 372.3118 6453688 N-stearoyl tyrosine 13.03 448.3431 6710116 Oblongolide_1 13.08 221.1534 176630 C09519 Oblongolide_2 14.38 221.1536 176630 C09519 Oblongolide_3 14.77 221.1531 176630 C09519 O-Butanoylcarnitine 6.11 232.1551 439829 C02862 Octanoic acid 7.22 145.1226 379 C06423 Octylamine 6.50 130.1592 8143 C01740 O-Decanoyl-L-carnitine 10.20 316.2481 11953821 C03299 O-hexanoyl-R-carnitine 7.61 260.1864 3246938 O-Methylptelefolonium 12.42 317.1606 148759 C10732 O-Propanoylcarnitine 5.50 218.1392 107738 C03017 Otonecine_1 1.73 186.1124 5281740 C10356 Otonecine_2 3.57 186.1128 5281740 C10356 Otonecine_3 1.84 186.1127 5281740 C10356 Otonecine_4 3.76 186.1124 5281740 C10356 Otonecine_5 7.07 186.1126 5281740 C10356 PA(15:1(9Z)/0:0) 16.23 395.2194 PA(17:2(9Z,12Z)/0:0) 12.25 421.2332 Paederoside 7.83 447.0939 442432 C09795 Pantetheine 11.74 279.1382 479 C00831 Pantothenate 6.72 220.1163 6613 C00864 p-Benzoquinone_1 1.35 109.0292 4650 C00472 p-Benzoquinone_2 1.97 109.0291 4650 C00472 PC(13:0/0:0) 12.14 454.2940 PC(15:0/0:0)_1 13.21 482.3244 PC(15:0/0:0)_2 11.85 482.3248 PC(15:1(9Z)/0:0) 12.34 480.3091 PC(16:0/0:0) 12.43 496.3383 PC(16:1(9E)/0:0) 11.59 494.3247 PC(18:0/0:0) 13.66 524.3694 PC(18:2(2E,4E)/0:0) 11.92 520.3377 PC(18:3(9Z,12Z,15Z)/0:0)_1 11.47 518.3237 PC(18:3(9Z,12Z,15Z)/0:0)_2 14.62 518.3229 PC(20:3(8Z,11Z,14Z)/0:0) 12.28 546.3566 PC(20:4(5Z,8Z,11Z,14Z)/0:0) 11.88 544.3410 PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 11.42 542.3232 PC(22:4(7Z,10Z,13Z,16Z)/0:0) 12.66 572.3692 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 11.86 568.3379 PC(O-1:0/16:0) 13.00 510.3567 PC(O-16:0/3:0) 14.44 538.3853 PC(O-16:1(11Z)/2:0) 12.60 522.3570 PC(O-18:1(10E)/2:0) 13.76 550.3867 PC(O-18:2(9Z,12Z)/2:0) 12.90 548.3712 PE(18:2(9Z,12Z)/0:0) 11.72 478.2929 PE(20:3(8Z,11Z,14Z)/0:0) 12.08 504.3092 PE(22:4(7Z,10Z,13Z,16Z)/0:0) 12.42 530.3244 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 11.71 526.2937 Peganine_1 11.20 189.1036 72610 C10733 Peganine_2 5.59 189.1026 72610 C10733 Pentachloroethane 0.81 200.8596 6419 C19496 Pentadecanoyl-EA_1 11.49 286.2744 14455157 Pentadecanoyl-EA_2 12.85 286.2743 14455157 PGH2-EA_1 11.74 394.2953 53477457 PGH2-EA_2 11.55 394.2940 53477457 Phenacetin 5.08 180.1023 4754 C07591 Phendimetrazine_1 9.77 192.1386 30487 C07904 Phendimetrazine_2 6.01 192.1383 30487 C07904 Phenmetrazine 5.71 178.1230 4762 C07432 Phensuximide_1 9.16 190.0867 6839 C07437 Phensuximide_2 9.67 190.0869 6839 C07437 Phensuximide_3 5.40 190.0864 6839 C07437 Phenylethyl alcohol_1 9.22 123.0810 6054 C05853 Phenylethyl alcohol_2 5.27 123.0810 6054 C05853 Phosphodimethylethanolamine 11.59 170.0560 151438 C13482 Phthalate 1.97 167.0338 181977 C01606 Phytuberin 11.35 295.1905 442387 C09709 Pimelate 5.60 161.0797 385 C02656 Pirbuterol 5.24 241.1555 4845 C07807 Precocene II 12.71 221.1168 12565 C09018 Pregnenolone acetate_1 8.92 359.2581 2723722 C14658 Pregnenolone acetate_2 9.14 359.2585 2723722 C14658 Prinomide 11.36 268.1095 60352 C10958 Proclavaminic acid 1.62 203.1025 194953 C06658 Promegestone_1 12.44 327.2316 36709 C14208 Promegestone_2 13.82 327.2305 36709 C14208 Prostaglandin H2_1 9.22 353.2305 445049 C00427 Prostaglandin H2_2 8.56 353.2327 445049 C00427 PS(O-18:0/0:0)_1 11.46 512.3371 PS(O-18:0/0:0)_2 9.73 512.3365 Pseudopelletierine 6.38 154.1230 11096 C10865 Pulcherriminic acid 0.89 257.1478 3083664 C20515 Pyridoxal_1 8.93 168.0656 1050 C00250 Pyridoxal_2 0.86 168.0655 1050 C00250 Pyridoxal_3 2.01 168.0655 1050 C00250 Pyridoxamine 5.39 169.0952 1052 C00534 Quassin 15.32 389.1977 65571 C08778 Quinoxaline-2-carboxylic acid 5.08 175.0482 96695 C18624 Rehmaionoside C 7.46 389.2165 11740990 C17452 Retinal 13.43 285.2208 638015 C00376 Retinoate_1 12.04 301.2157 444795 C00777 Retinoate_2 10.02 301.2171 444795 C00777 Riboflavin 6.62 377.1451 493570 C00255 Saccharin sodium anhydrous 1.34 205.9874 656582 C12284 S-Acetylthioethanolamine 5.39 120.0473 28643 C03537 S-Allyl-L-cysteine 3.12 162.0584 9793905 C16759 Sannamycin A_1 9.47 390.2708 156086 C17710 Sannamycin A_2 10.06 390.2713 156086 C17710 sarmentogenin 10.03 389.2677 6437 Schizandrin C 14.19 385.1665 443027 C10893 Serotonin 5.60 177.1025 5202 C00780 Sodium chlorate 0.76 106.9512 516902 C18765 Spermidine 0.67 146.1655 1102 C00315 Spermine 0.70 203.2233 1103 C00750 Sphinganine 12.37 302.3044 91486 C00836 Sphingosine_1 12.06 300.2900 5280335 C00319 Sphingosine_2 13.73 300.2899 5280335 C00319 Sphingosine 1-phosphate 11.14 380.2562 5283560 C06124 SR95531 11.94 288.1346 107896 C13796 Stearoylcarnitine_1 14.05 428.3731 6426855 Stearoylcarnitine_2 15.61 428.3744 6426855 Streptobiosamine 8.07 338.1450 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 2.38 101.0240 7922 C19524 Sulcatone 7.22 127.1121 9862 C07287 Sulfoglycolithocholic acid 9.15 514.2836 72222 Taurine_1 0.82 126.0222 1123 C00245 Taurine_2 8.99 126.0218 1123 C00245 Taurocholate_1 8.92 516.2977 6675 C05122 Taurocholate_2 9.90 516.2977 6675 C05122 Taurodeoxycholate_1 11.50 500.3052 10594 C05463 Taurodeoxycholate_2 12.90 500.3055 10594 C05463 Taxa-4(20),11(12)-dien-5alpha-yl acetate_1 14.51 331.2629 443486 C11896 Taxa-4(20),11(12)-dien-5alpha-yl acetate_2 14.78 331.2628 443486 C11896 Taxa-4(20),11(12)-dien-5alpha-yl acetate_3 13.06 331.2630 443486 C11896 Terbufos 6.27 289.0497 25670 C18693 Tetrahydropteridine 0.96 137.0810 156 C05650 Tetralin_1 2.72 133.0997 8404 C14114 Tetralin_2 2.41 133.0998 8404 C14114 Thiomorpholine 3-carboxylate 1.48 148.0432 440159 C03901 THTA 4.95 147.0478 443065 C11072 THTC 2.29 133.0338 443066 C11074 Thymine_1 3.40 127.0505 1135 C00178 Thymine_2 5.46 127.0505 1135 C00178 Timolol 8.11 317.1633 33624 C07141 Tolmetin 0.87 258.1106 5509 C07149 Tolmetin sodium 0.86 280.0929 23665411 C02328 Tolylacetonitrile 6.26 132.0815 C02596 Toxyl angelate_1 12.29 301.1432 11953921 C08981 Toxyl angelate_2 8.93 301.1438 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 Tridecanamide 11.82 214.2167 4167542 Tris(butoxyethyl)phosphate 12.25 399.2493 6540 C14446 Trp-P-1_1 12.52 212.1199 5284474 C19306 Trp-P-1_2 7.29 212.1183 5284474 C19306 Tyramine_1 5.91 138.0918 5610 C00483 Tyramine_2 5.59 138.0917 5610 C00483 Uracil_1 4.39 113.0351 1174 C00106 Uracil_2 1.53 113.0350 1174 C00106 Uracil_3 2.88 113.0350 1174 C00106 Urate 1.93 169.0358 1175 C00366 Uridine_1 2.88 245.0769 6029 C00299 Uridine_2 1.59 245.0772 6029 C00299 Urocanate_1 1.74 139.0504 736715 C00785 Urocanate_2 7.43 139.0519 736715 C00785 Urocanate_3 2.07 139.0503 736715 C00785 Urocanate_4 2.95 139.0504 736715 C00785 Virol B 11.45 263.2006 10753985 C19994 Vomitoxin 9.16 297.1326 40024 C09747 WR 1065 1.01 135.0957 104807 C07651 Wyerone 8.60 259.0968 643733 C08465 Xanomeline 13.66 282.1630 60809 C11767 Xestoaminol C_1 11.38 230.2476 14756407 Xestoaminol C_2 10.65 230.2477 14756407 Xylobiose 11.02 283.1010 C01630 Zearalenone 8.85 319.1550 5281576 C09981 Zeatin 5.50 220.1179 449093 C00371 Zingerone 11.95 195.1021 31211 C17497 Zinnimidine_1 13.04 262.1430 442878 C10626 Zinnimidine_2 10.74 262.1436 442878 C10626 METABOLITES_END #END