#METABOLOMICS WORKBENCH amitch_20150921_9656521_mwtab.txt DATATRACK_ID:382 STUDY_ID:ST000248 ANALYSIS_ID:AN000392 PROJECT_ID:PR000200 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolic heterogeneity in Glioblastoma PR:PROJECT_SUMMARY Glioblastoma (GB) is the most common and complex primary brain tumor in adults PR:PROJECT_SUMMARY has a dismal prognosis, which is attributed largely to the extreme PR:PROJECT_SUMMARY in the cells that make up the cancer and the continual molecular, genetic and PR:PROJECT_SUMMARY adaptations driving tumor initiation, propagation and resistance to PR:PROJECT_SUMMARY treatments. The most important clinical target to prevent these mechanisms of PR:PROJECT_SUMMARY propagation and disease recurrence may be a subset of tumor cells, cancer stem PR:PROJECT_SUMMARY Hence, identifying targetable key features of this population is of great PR:PROJECT_SUMMARY for the elaboration of strategies to prevent disease initiation and propagation PR:PROJECT_SUMMARY well as recurrence post treatments. In response to i) the limited success to PR:PROJECT_SUMMARY GB that remains universally fatal, ii) the evidences pointing to tumor PR:PROJECT_SUMMARY as the greatest obstacle to achieve therapeutic efficacy and iii) the PR:PROJECT_SUMMARY understanding and importance of bioenergetics in tumor biology and the critical PR:PROJECT_SUMMARY to integrate metabolism into treatment paradigms, we propose a new model PR:PROJECT_SUMMARY in the unique and unprecedented hypothesis of an association between GB PR:PROJECT_SUMMARY a distinct slow-cycling cancer stem cell subpopulation and metabolic PR:INSTITUTE University of Florida PR:DEPARTMENT McKnight Brain Institute, Neurosurgery PR:LAST_NAME Deleyrolle PR:FIRST_NAME Loic PR:ADDRESS #N/A PR:EMAIL l.deleyrolle@gmail.com PR:PHONE 352-682-1961 #STUDY ST:STUDY_TITLE Metabolic heterogeneity in Glioblastoma ST:STUDY_TYPE Multiple patient-derived cell lines screening ST:STUDY_SUMMARY 2 cell populations [slow and fast-cycling cells] were isolated from 3 different ST:STUDY_SUMMARY glioblastoma stem cell lines [L0, L1, L2]. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Garrett Lab ST:LAST_NAME Deleyrolle ST:FIRST_NAME Loic ST:ADDRESS R3-226 Academic Research Building, Department of Biochemistry and Molecular ST:ADDRESS PO Box 100245, Gainesville, FL 32610-0245 ST:EMAIL l.deleyrolle@gmail.com ST:PHONE - ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 6 ST:STUDY_COMMENTS Line names: L0, L1 & L2. Subpopulation names: slow-cycling cells [S], ST:STUDY_COMMENTS cell [F]. Sample list: L0-S, L0-F, L1-S, L1-F, L2-S, L2-F #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - L0-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L1-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L2-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L0-slow Cell population:Slow-cyling cells SUBJECT_SAMPLE_FACTORS - L1-slow Cell population:Slow-cyling cells SUBJECT_SAMPLE_FACTORS - L2-slow Cell population:Slow-cyling cells #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME Deleyrolle_Collection.txt CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY - TR:TREATMENT_PROTOCOL_FILENAME Deleyrolle_Treatment_File.txt #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol.pdf SP:SAMPLEPREP_PROTOCOL_COMMENTS Appendix A - Internal Standard Prep GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Garrett Lab AN:DETECTOR_TYPE Orbitrap #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples L0-fast L1-fast L2-fast L0-slow L1-slow L2-slow Factors Cell population:Fast-cycling cells Cell population:Fast-cycling cells Cell population:Fast-cycling cells Cell population:Slow-cyling cells Cell population:Slow-cyling cells Cell population:Slow-cyling cells 10_16-Dihydroxyhexadecanoic acid_R1 505000.0000 534000.0000 463000.0000 520500.0000 541500.0000 490500.0000 10_16-Dihydroxyhexadecanoic acid_R2 102500.0000 107600.0000 98600.0000 107950.0000 109450.0000 97750.0000 10_16-Dihydroxyhexadecanoic acid_R3 102850.0000 111500.0000 100350.0000 108650.0000 103400.0000 95500.0000 10-Oxodecanoate 124000.0000 110000.0000 127000.0000 120000.0000 129000.0000 121000.0000 12-Hydroxydodecanoic acid_R1 162000.0000 160000.0000 164000.0000 144000.0000 199000.0000 168000.0000 12-Hydroxydodecanoic acid_R2 145000.0000 163000.0000 122000.0000 155000.0000 161000.0000 137000.0000 13(S)-HPOT_R1 259000.0000 244000.0000 238000.0000 272000.0000 255000.0000 243000.0000 13(S)-HPOT_R2 191000.0000 184000.0000 179000.0000 170000.0000 187000.0000 175000.0000 1-(4-carboxybutanamido)-1^-(dimethylcarbamoyl)ferrocene 193000.0000 732000.0000 562000.0000 287000.0000 728000.0000 428000.0000 14-Dihydroxycornestin 634000.0000 594000.0000 657000.0000 680000.0000 746000.0000 778000.0000 16-Dehydroprogesterone 1420000.0000 1300000.0000 1310000.0000 1360000.0000 1440000.0000 1340000.0000 16-Hydroxypalmitate_R1 67400.0000 67700.0000 77900.0000 66000.0000 106000.0000 90400.0000 16-Hydroxypalmitate_R2 263000.0000 257000.0000 249000.0000 270000.0000 281000.0000 270000.0000 1_6-Naphthalenedisulfonic acid 205000.0000 221000.0000 175000.0000 184000.0000 136000.0000 157000.0000 16-Oxo-palmitate 627000.0000 609000.0000 631000.0000 666000.0000 703000.0000 657000.0000 1-Deoxy-D-altro-heptulose 7-phosphate 2920000.0000 1930000.0000 2190000.0000 7360000.0000 4250000.0000 12400000.0000 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 5480.0000 1640.0000 34700.0000 102000.0000 1510.0000 1-Hydroxy-2-naphthoate 275000.0000 218000.0000 177000.0000 259000.0000 122000.0000 170000.0000 1-Naphthalenesulfonic acid 456000.0000 370000.0000 324000.0000 374000.0000 274000.0000 431000.0000 (1R_2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R1 133000.0000 144000.0000 150000.0000 151000.0000 147000.0000 143000.0000 (1R_2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R2 83700.0000 83200.0000 78900.0000 151000.0000 147000.0000 76700.0000 (1R_2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R3 82400.0000 72600.0000 82300.0000 75400.0000 83400.0000 83600.0000 2_2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 44700.0000 41200.0000 38600.0000 46700.0000 92500.0000 118000.0000 2_3-Dihydroxycyclopentaneundecanoic acid 282000.0000 262000.0000 265000.0000 295000.0000 279000.0000 265000.0000 2_3-Dihydroxy-p-cumate 446000.0000 480000.0000 392000.0000 415000.0000 414000.0000 394000.0000 2_3-Dimethylmaleate 453000.0000 135000.0000 176000.0000 589000.0000 389000.0000 421000.0000 2_4-Dichlorobenzoate 309000.0000 220000.0000 275000.0000 333000.0000 258000.0000 237000.0000 2_4-Dinitrophenol 105000.0000 2_5-Dioxopentanoate_R1 98200.0000 84100.0000 61400.0000 114000.0000 86100.0000 71300.0000 2_5-Dioxopentanoate_R2 70800.0000 24000.0000 24100.0000 80100.0000 77600.0000 70000.0000 2-Aceto-2-hydroxybutanoate_R1 986000.0000 1080000.0000 685000.0000 971000.0000 725000.0000 937000.0000 2-Aceto-2-hydroxybutanoate_R2 152000.0000 157000.0000 99800.0000 184000.0000 131000.0000 103000.0000 2-Chloro-1_4-naphthoquinone 102000.0000 93700.0000 92900.0000 113000.0000 113000.0000 90500.0000 2-Dehydro-D-xylonate 217000.0000 216000.0000 209000.0000 231000.0000 212000.0000 196000.0000 2-deoxy-D-galactose (fructose/glucose) 186000.0000 69800.0000 117000.0000 224000.0000 177000.0000 231000.0000 (2E)-hexenedioylcarnitine 3180000.0000 3370000.0000 2720000.0000 3490000.0000 3400000.0000 3010000.0000 2-Ethylhexyl phthalate_R1 1110000.0000 1090000.0000 1050000.0000 1100000.0000 1120000.0000 985000.0000 2-Ethylhexyl phthalate_R2 455000.0000 456000.0000 477000.0000 438000.0000 544000.0000 491000.0000 2-Ethylhexyl phthalate_R3 67500.0000 59700.0000 64500.0000 66300.0000 65300.0000 64000.0000 2-hydroxy-10-undecenoic acid_R1 132000.0000 128000.0000 120000.0000 121000.0000 158000.0000 133000.0000 2-hydroxy-10-undecenoic acid_R2 79000.0000 85800.0000 62800.0000 79200.0000 85400.0000 73000.0000 2-Hydroxy-2_4-pentadienoate_R1 468000.0000 132000.0000 174000.0000 621000.0000 389000.0000 429000.0000 2-Hydroxy-2_4-pentadienoate_R2 38700.0000 37100.0000 31900.0000 42300.0000 36800.0000 37800.0000 2-hydroxy enanthoic acid_R1 4370000.0000 4110000.0000 3710000.0000 4530000.0000 4720000.0000 4080000.0000 2-hydroxy enanthoic acid_R2 584000.0000 618000.0000 502000.0000 596000.0000 627000.0000 600000.0000 2-hydroxy hendecanoic acid_R1 137000.0000 142000.0000 133000.0000 135000.0000 143000.0000 131000.0000 2-hydroxy hendecanoic acid_R2 135000.0000 133000.0000 111000.0000 118000.0000 141000.0000 121000.0000 2-hydroxy pelargonic acid 5570000.0000 5660000.0000 4580000.0000 5840000.0000 6100000.0000 5590000.0000 2-hydroxy-pentadecanoic acid_R1 91900.0000 109000.0000 96600.0000 81200.0000 136000.0000 107000.0000 2-hydroxy-pentadecanoic acid_R2 26100.0000 29000.0000 40200.0000 25200.0000 57500.0000 42700.0000 2-HYDROXYPHENYLACETIC ACID 511000.0000 551000.0000 432000.0000 545000.0000 535000.0000 474000.0000 2-hydroxy-tridecanoic acid_R1 345000.0000 399000.0000 410000.0000 302000.0000 525000.0000 413000.0000 2-hydroxy-tridecanoic acid_R2 83600.0000 93000.0000 78300.0000 91100.0000 107000.0000 98600.0000 2-hydroxy-tridecanoic acid_R3 67300.0000 63800.0000 61600.0000 66200.0000 72600.0000 57500.0000 2-Isopropylmaleate_R1 440000.0000 465000.0000 373000.0000 467000.0000 464000.0000 392000.0000 2-Isopropylmaleate_R2 197000.0000 183000.0000 156000.0000 216000.0000 192000.0000 184000.0000 2-Isopropylmaleate_R3 174000.0000 164000.0000 142000.0000 188000.0000 173000.0000 161000.0000 2-Isopropylmaleate_R4 42300.0000 41400.0000 7490.0000 7920.0000 7820.0000 7290.0000 2-Methylaminoadenosine 159000.0000 227000.0000 186000.0000 153000.0000 227000.0000 178000.0000 2-methyl-dodecanedioic acid_R1 730000.0000 1620000.0000 796000.0000 772000.0000 728000.0000 1230000.0000 2-methyl-dodecanedioic acid_R2 91800.0000 84700.0000 65300.0000 109000.0000 106000.0000 106000.0000 2^^-O-Galloylisovitexin 142000.0000 133000.0000 112000.0000 119000.0000 155000.0000 112000.0000 2-Oxo-3-hydroxy-4-phosphobutanoate 1200000.0000 1520000.0000 1020000.0000 1280000.0000 1300000.0000 1070000.0000 2-Oxobutanoate_R1 522000.0000 181000.0000 213000.0000 645000.0000 451000.0000 456000.0000 2-Oxobutanoate_R2 63000.0000 65700.0000 45000.0000 69500.0000 69400.0000 60100.0000 2-Oxooctadecanoic acid 188000.0000 192000.0000 182000.0000 168000.0000 234000.0000 201000.0000 2S-Hydroxytetradecanoic acid_R1 155000.0000 155000.0000 149000.0000 156000.0000 173000.0000 166000.0000 2S-Hydroxytetradecanoic acid_R2 44500.0000 49200.0000 42600.0000 44400.0000 56600.0000 52600.0000 3-(2-Hydroxyphenyl)propanoate_R1 383000.0000 383000.0000 329000.0000 402000.0000 419000.0000 387000.0000 3-(2-Hydroxyphenyl)propanoate_R2 59900.0000 65300.0000 53000.0000 62000.0000 66000.0000 66500.0000 3-[(3aS_4S_7aS)-7a-Methyl-1_5-dioxo-octahydro-1H-inden-4-yl]propanoate 108000.0000 107000.0000 102000.0000 116000.0000 107000.0000 107000.0000 3_4-Dihydroxyphenylethyleneglycol 97000.0000 101000.0000 74500.0000 100000.0000 112000.0000 86200.0000 3_5_6_7_2^_3^_4^-Heptahydroxyflavone 280000.0000 356000.0000 306000.0000 307000.0000 302000.0000 297000.0000 3_5-Dinitroguaiacol 2370000.0000 1990000.0000 1990000.0000 2120000.0000 2120000.0000 2010000.0000 3_6-dioxo-decanoic acid_R1 686000.0000 695000.0000 538000.0000 697000.0000 706000.0000 574000.0000 3_6-dioxo-decanoic acid_R2 253000.0000 253000.0000 217000.0000 261000.0000 706000.0000 225000.0000 3_6-dioxo-decanoic acid_R3 180000.0000 183000.0000 149000.0000 697000.0000 200000.0000 225000.0000 3^-Bromo-6^-hydroxy-2^_4_4^-trimethoxychalcone_R1 495000.0000 31200.0000 85600.0000 717000.0000 135000.0000 468000.0000 3^-Bromo-6^-hydroxy-2^_4_4^-trimethoxychalcone_R2 178000.0000 68800.0000 116000.0000 322000.0000 204000.0000 787000.0000 3^-CMP 90800.0000 27500.0000 41400.0000 197000.0000 78700.0000 333000.0000 3E_5E-tridecadienoic acid_R1 1260000.0000 1340000.0000 1060000.0000 1220000.0000 1350000.0000 1170000.0000 3E_5E-tridecadienoic acid_R2 874000.0000 944000.0000 737000.0000 890000.0000 1020000.0000 867000.0000 3-Hydroxy-2-methylpyridine-4_5-dicarboxylate 666000.0000 551000.0000 560000.0000 613000.0000 592000.0000 607000.0000 3-Hydroxyanthranilate 2270.0000 296000.0000 2520.0000 251000.0000 2270.0000 2040.0000 3-hydroxy-dodecanedioic acid_R1 235000.0000 244000.0000 196000.0000 222000.0000 242000.0000 197000.0000 3-hydroxy-dodecanedioic acid_R2 49700.0000 50100.0000 37000.0000 53600.0000 55500.0000 48100.0000 3-Methyl-2-oxobutanoic acid_R1 57300.0000 58900.0000 53900.0000 63900.0000 59700.0000 55100.0000 3-Methyl-2-oxobutanoic acid_R2 200000.0000 210000.0000 163000.0000 201000.0000 209000.0000 180000.0000 3-Oxododecanoic acid_R1 182000.0000 170000.0000 169000.0000 147000.0000 206000.0000 170000.0000 3-Oxododecanoic acid_R2 263000.0000 242000.0000 215000.0000 271000.0000 268000.0000 265000.0000 3S-bromobutanoic acid 6430000.0000 2990000.0000 3760000.0000 9960000.0000 3110000.0000 6010000.0000 4_4^-Diaminostilbene dihydrochloride_R1 2000000.0000 1910000.0000 1870000.0000 1870000.0000 1940000.0000 1960000.0000 4_4^-Diaminostilbene dihydrochloride_R2 553000.0000 516000.0000 504000.0000 479000.0000 505000.0000 532000.0000 4_7-dioxo-octanoic acid 4760000.0000 4710000.0000 3810000.0000 4790000.0000 4360000.0000 4080000.0000 4-Chlorophenoxyacetate 99100.0000 99000.0000 89000.0000 88700.0000 114000.0000 105000.0000 4-COUMARATE 260000.0000 272000.0000 212000.0000 262000.0000 271000.0000 223000.0000 4-GUANIDINOBUTANOATE 121000.0000 146000.0000 87200.0000 124000.0000 85600.0000 72400.0000 4-Heptyloxyphenol_R1 240000.0000 259000.0000 187000.0000 243000.0000 274000.0000 232000.0000 4-Heptyloxyphenol_R2 106000.0000 97000.0000 101000.0000 104000.0000 106000.0000 111000.0000 4-Heptyloxyphenol_R3 137000.0000 41500.0000 135000.0000 47800.0000 173000.0000 40800.0000 4-Hydroxybenzoate_R1 590000.0000 474000.0000 311000.0000 504000.0000 479000.0000 351000.0000 4-Hydroxybenzoate_R2 128000.0000 63500.0000 60400.0000 86100.0000 83300.0000 62600.0000 4-Hydroxyphenylacetate 3430000.0000 3490000.0000 2880000.0000 3520000.0000 3610000.0000 3420000.0000 4-Imidazolone-5-propanoate 222000.0000 46800.0000 42000.0000 366000.0000 132000.0000 206000.0000 4-keto pentadecanoic acid 230000.0000 224000.0000 190000.0000 256000.0000 295000.0000 255000.0000 4^-Methoxychalcone 3890000.0000 637000.0000 1260000.0000 4310000.0000 2860000.0000 3820000.0000 4-METHYL-2-OXO-PENTANOIC ACID 1120000.0000 1100000.0000 1050000.0000 1160000.0000 1210000.0000 1310000.0000 4-Nitrophenol 897000.0000 1480000.0000 1180000.0000 1160000.0000 1250000.0000 759000.0000 4-Pyridoxate 590000.0000 564000.0000 436000.0000 647000.0000 578000.0000 526000.0000 4-Pyridoxolactone 1930000.0000 2130000.0000 1530000.0000 2010000.0000 2000000.0000 1740000.0000 5-Acetylamino-6-formylamino-3-methyluracil 2520000.0000 711000.0000 917000.0000 3040000.0000 1910000.0000 2220000.0000 5-Amino-6-(5^-phosphoribosylamino)uracil 848000.0000 925000.0000 344000.0000 886000.0000 1710000.0000 493000.0000 5-Guanidino-2-oxopentanoate 246000.0000 234000.0000 203000.0000 242000.0000 299000.0000 283000.0000 5-hydroperoxy-7-[3_5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 179000.0000 171000.0000 178000.0000 173000.0000 253000.0000 235000.0000 5-Hydroxyindoleacetylglycine 311000.0000 307000.0000 292000.0000 289000.0000 294000.0000 262000.0000 5-Hydroxypentanoate_R1 981000.0000 981000.0000 970000.0000 1040000.0000 1040000.0000 969000.0000 5-Hydroxypentanoate_R2 111000.0000 111000.0000 83000.0000 107000.0000 104000.0000 90400.0000 5-O-Methylembelin 150000.0000 153000.0000 153000.0000 152000.0000 158000.0000 169000.0000 5-Oxo-1_2-campholide_R1 1120000.0000 1130000.0000 1140000.0000 1220000.0000 1160000.0000 1080000.0000 5-Oxo-1_2-campholide_R2 143000.0000 137000.0000 124000.0000 148000.0000 159000.0000 135000.0000 5-Oxo-1_2-campholide_R3 95600.0000 91700.0000 82500.0000 91200.0000 100000.0000 89300.0000 5-oxo-7-octenoic acid_R1 261000.0000 245000.0000 266000.0000 280000.0000 302000.0000 330000.0000 5-oxo-7-octenoic acid_R2 120000.0000 119000.0000 108000.0000 132000.0000 118000.0000 127000.0000 5-oxo-7-octenoic acid_R3 128000.0000 135000.0000 114000.0000 144000.0000 157000.0000 151000.0000 5-OXO-L-PROLINE 1210000.0000 1130000.0000 787000.0000 1270000.0000 613000.0000 910000.0000 5^^-Phosphoribostamycin 199000.0000 192000.0000 194000.0000 202000.0000 205000.0000 188000.0000 6-(2-Chloroallylthio)purine 592000.0000 653000.0000 500000.0000 607000.0000 403000.0000 444000.0000 6-Benzylaminopurine 2020000.0000 2010000.0000 1940000.0000 2000000.0000 2050000.0000 2010000.0000 6-Paradol 340000.0000 293000.0000 307000.0000 312000.0000 347000.0000 349000.0000 (6S_9R)-Vomifoliol_R1 355000.0000 314000.0000 380000.0000 429000.0000 552000.0000 423000.0000 (6S_9R)-Vomifoliol_R2 107000.0000 125000.0000 117000.0000 109000.0000 119000.0000 117000.0000 7-oxo-11E-Tetradecenoic acid 78100.0000 88000.0000 101000.0000 61300.0000 123000.0000 88900.0000 8-Amino-7-oxononanoate 922000.0000 1270000.0000 564000.0000 1090000.0000 541000.0000 1070000.0000 8-Azaadenosine_R1 149000.0000 154000.0000 125000.0000 160000.0000 157000.0000 132000.0000 8-Azaadenosine_R2 92300.0000 102000.0000 97400.0000 103000.0000 110000.0000 99000.0000 8-Epiiridotrial glucoside 340000.0000 176000.0000 40400.0000 241000.0000 89000.0000 264000.0000 9_12_13-TriHOME_R1 844000.0000 901000.0000 832000.0000 900000.0000 881000.0000 824000.0000 9_12_13-TriHOME_R2 810000.0000 741000.0000 772000.0000 819000.0000 806000.0000 780000.0000 9-Hydroxybenzo[a]pyrene-4_5-oxide 591000.0000 332000.0000 216000.0000 857000.0000 413000.0000 497000.0000 9-Oxononanoic acid 270000.0000 282000.0000 237000.0000 283000.0000 272000.0000 256000.0000 (9R_10R)-Dihydroxyoctadecanoic acid_R1 1320000.0000 1290000.0000 1230000.0000 1300000.0000 1340000.0000 1260000.0000 (9R_10R)-Dihydroxyoctadecanoic acid_R2 874000.0000 838000.0000 860000.0000 896000.0000 852000.0000 867000.0000 (9R_10R)-Dihydroxyoctadecanoic acid_R3 133000.0000 129000.0000 125000.0000 134000.0000 128000.0000 124000.0000 (9Z_12Z)-(8R)-Hydroxyoctadeca-9_12-dienoic acid 501000.0000 871000.0000 866000.0000 957000.0000 961000.0000 808000.0000 (9Z)-(7S_8S)-Dihydroxyoctadecenoic acid_R1 400000.0000 391000.0000 403000.0000 410000.0000 442000.0000 372000.0000 (9Z)-(7S_8S)-Dihydroxyoctadecenoic acid_R2 258000.0000 238000.0000 244000.0000 255000.0000 272000.0000 263000.0000 Abscisate 321000.0000 1220000.0000 926000.0000 427000.0000 1360000.0000 831000.0000 Acrylic acid 201000.0000 59700.0000 83100.0000 253000.0000 184000.0000 194000.0000 Adenine_R1 475000.0000 195000.0000 258000.0000 706000.0000 450000.0000 516000.0000 Adenine_R2 416000.0000 212000.0000 224000.0000 346000.0000 128000.0000 202000.0000 ADENOSINE 5^-MONOPHOSPHATE 3900000.0000 976000.0000 1120000.0000 4830000.0000 1950000.0000 3500000.0000 Adenosine_R1 355000.0000 232000.0000 193000.0000 444000.0000 301000.0000 375000.0000 Adenosine_R2 219000.0000 99100.0000 105000.0000 157000.0000 59400.0000 77900.0000 ADP_R1 637000.0000 62900.0000 40700.0000 1000000.0000 118000.0000 352000.0000 ADP_R2 51400.0000 61500.0000 55000.0000 60400.0000 58400.0000 58800.0000 ADP-ribose 706000.0000 113000.0000 208000.0000 862000.0000 233000.0000 764000.0000 AL-321 1140000.0000 1210000.0000 1000000.0000 1230000.0000 1230000.0000 1070000.0000 alpha_beta-Didehydrotryptophan 465000.0000 421000.0000 250000.0000 466000.0000 373000.0000 273000.0000 ALPHA-HYDROXYISOBUTYRIC ACID 1400000.0000 1350000.0000 1220000.0000 1470000.0000 1430000.0000 1240000.0000 alpha-Oxo-benzeneacetic acid 861000.0000 905000.0000 851000.0000 831000.0000 911000.0000 779000.0000 Amitrole 178000.0000 95400.0000 144000.0000 192000.0000 210000.0000 171000.0000 AMP_R1 251000.0000 85500.0000 150000.0000 429000.0000 226000.0000 1040000.0000 AMP_R2 92900.0000 24400.0000 60200.0000 216000.0000 142000.0000 548000.0000 Anisatin 473000.0000 462000.0000 346000.0000 479000.0000 450000.0000 436000.0000 Antimony trichloride 37100.0000 38900.0000 52900.0000 23000.0000 113000.0000 66000.0000 Apiole_R1 144000.0000 162000.0000 136000.0000 183000.0000 137000.0000 114000.0000 Apiole_R2 81000.0000 71400.0000 48600.0000 90300.0000 66600.0000 75800.0000 Arginine 1530000.0000 562000.0000 447000.0000 2160000.0000 890000.0000 987000.0000 Artonol C 164000.0000 165000.0000 176000.0000 147000.0000 206000.0000 164000.0000 Aspartic acid 127000.0000 86400.0000 78300.0000 435000.0000 199000.0000 544000.0000 Aspulvinone H 3990000.0000 4480000.0000 4540000.0000 3530000.0000 5620000.0000 4130000.0000 Aucubin_R1 430000.0000 460000.0000 340000.0000 510000.0000 461000.0000 393000.0000 Aucubin_R2 134000.0000 106000.0000 110000.0000 135000.0000 114000.0000 132000.0000 Azelaic acid 4500000.0000 6040000.0000 4030000.0000 5440000.0000 3750000.0000 4950000.0000 Bakkenolide A_R1 628000.0000 633000.0000 627000.0000 688000.0000 659000.0000 615000.0000 Bakkenolide A_R2 265000.0000 280000.0000 344000.0000 232000.0000 394000.0000 385000.0000 Bakkenolide A_R3 250000.0000 230000.0000 230000.0000 257000.0000 279000.0000 244000.0000 Benzamide 289000.0000 301000.0000 225000.0000 309000.0000 277000.0000 260000.0000 BENZOATE 1679333.3333 1806333.3333 1375666.6667 1720666.6667 1758333.3333 1603333.3333 Benzyl (2R_3S)-2-methyl-3-hydroxybutanoate 120000.0000 124000.0000 111000.0000 122000.0000 116000.0000 112000.0000 beta-Cymaropyranose 3020000.0000 2560000.0000 2640000.0000 2940000.0000 3880000.0000 3520000.0000 Boscalid 354000.0000 294000.0000 289000.0000 359000.0000 342000.0000 655000.0000 Botrydial 754000.0000 691000.0000 719000.0000 746000.0000 733000.0000 700000.0000 Butopyronoxyl 135000.0000 138000.0000 107000.0000 121000.0000 133000.0000 135000.0000 Calcium salicylate 56400.0000 78700.0000 125000.0000 68600.0000 156000.0000 111000.0000 Catechin 5_7_3^-trimethyl ether 94700.0000 338000.0000 271000.0000 114000.0000 373000.0000 239000.0000 CerP(d18:1/2:0) 16100000.0000 16900000.0000 16500000.0000 14400000.0000 22600000.0000 19900000.0000 Chaparrinone 122000.0000 115000.0000 114000.0000 129000.0000 130000.0000 117000.0000 Chinomethionat 51400.0000 89900.0000 74700.0000 100000.0000 92000.0000 75300.0000 Chloroacetic acid 92900.0000 124000.0000 72600.0000 93900.0000 76800.0000 68000.0000 Choline phosphate 2180000.0000 2200000.0000 1920000.0000 2450000.0000 2570000.0000 2180000.0000 Chrysoidine free base_R1 128000.0000 135000.0000 105000.0000 136000.0000 133000.0000 127000.0000 Chrysoidine free base_R2 45000.0000 48000.0000 41800.0000 48000.0000 48400.0000 39700.0000 Chymostatin 451000.0000 203000.0000 294000.0000 440000.0000 706000.0000 1010000.0000 CI Basic red 9 658000.0000 253000.0000 131000.0000 786000.0000 360000.0000 660000.0000 cis-1_2-Dihydro-3-ethylcatechol 385000.0000 382000.0000 316000.0000 441000.0000 484000.0000 371000.0000 cis-2_3-Dihydroxy-2_3-dihydro-p-cumate_R1 89600.0000 112000.0000 68200.0000 97400.0000 99100.0000 82900.0000 cis-2_3-Dihydroxy-2_3-dihydro-p-cumate_R2 86600.0000 85800.0000 77400.0000 112000.0000 104000.0000 87700.0000 cis-2-Carboxycyclohexyl-acetic acid_R1 163000.0000 157000.0000 135000.0000 168000.0000 172000.0000 159000.0000 cis-2-Carboxycyclohexyl-acetic acid_R2 640000.0000 274000.0000 201000.0000 261000.0000 280000.0000 230000.0000 CITRAMALATE 164000.0000 139000.0000 130000.0000 178000.0000 196000.0000 167000.0000 Clionamide 192000.0000 35800.0000 48400.0000 267000.0000 53600.0000 175000.0000 CMP 885000.0000 112000.0000 212000.0000 1660000.0000 319000.0000 1060000.0000 Coenzyme B 1380000.0000 1370000.0000 1200000.0000 1460000.0000 1460000.0000 1250000.0000 Coniferyl alcohol_R1 1350000.0000 1340000.0000 1380000.0000 1410000.0000 1360000.0000 1410000.0000 Coniferyl alcohol_R2 235000.0000 531000.0000 404000.0000 481000.0000 513000.0000 334000.0000 Copper gluconate_R1 221000.0000 50800.0000 49400.0000 315000.0000 73100.0000 208000.0000 Copper gluconate_R2 11400.0000 3430.0000 11600.0000 21600.0000 14600.0000 65900.0000 Creatine-D3 548000.0000 492000.0000 345000.0000 578000.0000 475000.0000 364000.0000 Cucurbic acid_R1 518000.0000 553000.0000 461000.0000 576000.0000 558000.0000 504000.0000 Cucurbic acid_R2 231000.0000 210000.0000 254000.0000 267000.0000 259000.0000 356000.0000 Cyanuric acid 194000.0000 67700.0000 403000.0000 150000.0000 95200.0000 68700.0000 Cycloheptanecarboxylic acid 167000.0000 179000.0000 151000.0000 168000.0000 172000.0000 144000.0000 Cys-Gly 64200.0000 16600.0000 10900.0000 149000.0000 29000.0000 32000.0000 CYTIDINE 108000.0000 79400.0000 55000.0000 189000.0000 188000.0000 41600.0000 D-2-Hydroxyisocaproate_R1 5970000.0000 6470000.0000 5190000.0000 6600000.0000 6750000.0000 6190000.0000 D-2-Hydroxyisocaproate_R2 1040000.0000 998000.0000 907000.0000 1080000.0000 1190000.0000 1070000.0000 D-2-Hydroxyisocaproate_R3 508000.0000 536000.0000 440000.0000 537000.0000 1210000.0000 530000.0000 D-(-)-3-PHOSPHOGLYCERIC ACID 286000.0000 5860.0000 40200.0000 675000.0000 106000.0000 1110000.0000 D-Arabinono-1_4-lactone 39800.0000 20600.0000 13900.0000 49200.0000 33700.0000 40400.0000 D-(-)-ARABINOSE 153000.0000 107000.0000 80200.0000 208000.0000 161000.0000 208000.0000 Decarbamoylsaxitoxin_R1 176000.0000 171000.0000 159000.0000 188000.0000 209000.0000 170000.0000 Decarbamoylsaxitoxin_R2 98800.0000 88200.0000 77900.0000 97700.0000 102000.0000 78300.0000 Decarbamoylsaxitoxin_R3 37700.0000 46400.0000 36800.0000 40500.0000 47500.0000 40500.0000 Dehydrojuvabione 105000.0000 97600.0000 96000.0000 108000.0000 108000.0000 113000.0000 Dehydrovomifoliol 488000.0000 618000.0000 506000.0000 431000.0000 705000.0000 556000.0000 Deoxyribose_R1 1110000.0000 1160000.0000 796000.0000 1140000.0000 984000.0000 802000.0000 Deoxyribose_R2 98600.0000 93300.0000 89300.0000 92900.0000 114000.0000 23400.0000 Depdecin_R1 323000.0000 347000.0000 252000.0000 337000.0000 324000.0000 301000.0000 Depdecin_R2 217000.0000 347000.0000 252000.0000 225000.0000 227000.0000 301000.0000 Dephospho-CoA 293000.0000 95500.0000 51800.0000 398000.0000 131000.0000 224000.0000 D-Erythrose_R1 490000.0000 474000.0000 471000.0000 568000.0000 480000.0000 459000.0000 D-Erythrose_R2 607000.0000 149000.0000 211000.0000 715000.0000 455000.0000 512000.0000 D-Erythrose_R3 243000.0000 295000.0000 180000.0000 254000.0000 206000.0000 173000.0000 D-Erythrose_R4 281000.0000 211000.0000 212000.0000 286000.0000 236000.0000 194000.0000 Dexamethasone sodium phosphate 481000.0000 463000.0000 398000.0000 434000.0000 526000.0000 406000.0000 D-Glucono-1_5-lactone 340000.0000 94200.0000 114000.0000 275000.0000 283000.0000 250000.0000 Dichloroacetate 93100.0000 94700.0000 83100.0000 102000.0000 114000.0000 109000.0000 Dichotosin_R1 2910000.0000 3340000.0000 3530000.0000 2760000.0000 4620000.0000 3310000.0000 Dichotosin_R2 528000.0000 577000.0000 571000.0000 467000.0000 718000.0000 461000.0000 Dichotosin_R3 163000.0000 193000.0000 176000.0000 141000.0000 232000.0000 174000.0000 Dihydro-4_4-dimethyl-2_3-furandione_R1 711000.0000 728000.0000 665000.0000 779000.0000 781000.0000 688000.0000 Dihydro-4_4-dimethyl-2_3-furandione_R2 896000.0000 805000.0000 722000.0000 867000.0000 987000.0000 854000.0000 Dihydro-4_4-dimethyl-2_3-furandione_R3 320000.0000 393000.0000 450000.0000 447000.0000 494000.0000 483000.0000 Dihydrolipoate 167000.0000 28100.0000 59500.0000 329000.0000 160000.0000 273000.0000 Diisopropyl phthalate 1860000.0000 7950000.0000 5600000.0000 2550000.0000 7870000.0000 4630000.0000 Dinoseb 172000.0000 170000.0000 155000.0000 156000.0000 172000.0000 158000.0000 Dithranol 1210000.0000 1360000.0000 1190000.0000 1250000.0000 1510000.0000 1300000.0000 D-Lysopine 99700.0000 55900.0000 69800.0000 194000.0000 77100.0000 127000.0000 D-myo-Inositol 1_2-cyclic phosphate 1290000.0000 918000.0000 824000.0000 1690000.0000 1500000.0000 2250000.0000 Dodecanedioic acid 768000.0000 979000.0000 689000.0000 830000.0000 794000.0000 937000.0000 D-RIBOSE 5-PHOSPHATE 49900.0000 16200.0000 29400.0000 103000.0000 44500.0000 81700.0000 D-SORBITOL 124000.0000 98800.0000 66200.0000 104000.0000 94400.0000 208000.0000 EDTA_R1 1770000.0000 119000.0000 468000.0000 1590000.0000 345000.0000 1350000.0000 EDTA_R2 80400.0000 79400.0000 56000.0000 136000.0000 70700.0000 77100.0000 Endothal-disodium 566000.0000 538000.0000 556000.0000 573000.0000 582000.0000 564000.0000 Enhydrin_R1 1190000.0000 1450000.0000 1250000.0000 1190000.0000 1680000.0000 1280000.0000 Enhydrin_R2 1030000.0000 1090000.0000 1100000.0000 1110000.0000 1170000.0000 1010000.0000 Ethyl 3-(N-butylacetamido)propionate 587000.0000 1890000.0000 557000.0000 1200000.0000 891000.0000 1090000.0000 Ethyl 3-oxohexanoate 101000.0000 104000.0000 93700.0000 111000.0000 114000.0000 101000.0000 Ethyl(E_Z)-decadienoate 340000.0000 296000.0000 387000.0000 364000.0000 422000.0000 527000.0000 Ethyl (R)-3-hydroxyhexanoate_R1 878000.0000 889000.0000 804000.0000 920000.0000 974000.0000 917000.0000 Ethyl (R)-3-hydroxyhexanoate_R2 267000.0000 288000.0000 224000.0000 273000.0000 283000.0000 256000.0000 Ethyl (R)-3-hydroxyhexanoate_R3 423000.0000 468000.0000 374000.0000 477000.0000 484000.0000 428000.0000 Ethyl (R)-3-hydroxyhexanoate_R4 147000.0000 144000.0000 137000.0000 158000.0000 139000.0000 127000.0000 Ethyl tiglate_R1 310000.0000 304000.0000 234000.0000 337000.0000 306000.0000 270000.0000 Ethyl tiglate_R2 134000.0000 119000.0000 101000.0000 136000.0000 133000.0000 124000.0000 Euparotin acetate_R1 766000.0000 776000.0000 776000.0000 750000.0000 867000.0000 686000.0000 Euparotin acetate_R2 374000.0000 385000.0000 350000.0000 372000.0000 447000.0000 341000.0000 Euparotin acetate_R3 287000.0000 332000.0000 300000.0000 300000.0000 374000.0000 318000.0000 Fenamiphos 1210000.0000 666000.0000 479000.0000 1520000.0000 932000.0000 1090000.0000 Ferimzone_R1 10700000.0000 11200000.0000 9330000.0000 10900000.0000 11400000.0000 9730000.0000 Ferimzone_R2 3050000.0000 3230000.0000 2650000.0000 3090000.0000 3360000.0000 3040000.0000 Flavanone 7-O-beta-D-glucoside 128000.0000 42500.0000 56100.0000 53700.0000 68200.0000 60400.0000 FMN 79100.0000 95600.0000 69400.0000 115000.0000 64000.0000 89400.0000 Fructoselysine 6-phosphate 386000.0000 413000.0000 338000.0000 533000.0000 370000.0000 439000.0000 Furfural diethyl acetal_R1 232000.0000 232000.0000 255000.0000 257000.0000 297000.0000 356000.0000 Furfural diethyl acetal_R2 104000.0000 101000.0000 83700.0000 96800.0000 113000.0000 121000.0000 Furfural diethyl acetal_R3 110000.0000 109000.0000 89400.0000 114000.0000 119000.0000 121000.0000 Furfural diethyl acetal_R4 141000.0000 144000.0000 121000.0000 177000.0000 148000.0000 148000.0000 Furmecyclox 550000.0000 504000.0000 476000.0000 487000.0000 513000.0000 475000.0000 GDP 381000.0000 24500.0000 26000.0000 593000.0000 43700.0000 261000.0000 Gemfibrozil_R1 484000.0000 445000.0000 552000.0000 443000.0000 1100000.0000 854000.0000 Gemfibrozil_R2 43500.0000 43400.0000 41100.0000 46600.0000 48000.0000 46500.0000 Gibberellin A19_R1 926000.0000 868000.0000 876000.0000 924000.0000 994000.0000 879000.0000 Gibberellin A19_R2 868000.0000 862000.0000 838000.0000 879000.0000 871000.0000 802000.0000 Gibberellin A19_R3 122000.0000 119000.0000 114000.0000 115000.0000 116000.0000 105000.0000 Gibberellin A19_R4 96600.0000 94200.0000 104000.0000 107000.0000 107000.0000 121000.0000 GLUCONIC ACID 175000.0000 92200.0000 84900.0000 252000.0000 159000.0000 206000.0000 Glucose 6-phosphate/Fructose 6-phosphate 1200000.0000 760000.0000 838000.0000 1700000.0000 1460000.0000 3080000.0000 Glucose/Fructose [M+Cl]- 1070000.0000 221000.0000 489000.0000 1070000.0000 1740000.0000 2070000.0000 Glutamine 503000.0000 173000.0000 179000.0000 425000.0000 242000.0000 437000.0000 Glutarate_R1 182000.0000 57500.0000 71800.0000 222000.0000 140000.0000 170000.0000 Glutarate_R2 105000.0000 89100.0000 61500.0000 100000.0000 98400.0000 99300.0000 Glutarate_R3 66700.0000 48900.0000 36700.0000 65600.0000 50900.0000 59900.0000 GLUTATHIONE 500000.0000 305000.0000 108000.0000 707000.0000 538000.0000 339000.0000 GLYCERALDEHYDE 4180000.0000 4032500.0000 2995500.0000 4125000.0000 2645000.0000 3020000.0000 GLYCERATE 1060000.0000 162000.0000 194000.0000 1240000.0000 201000.0000 405000.0000 Glycerophosphoglycerol 54700.0000 21600.0000 21400.0000 132000.0000 67500.0000 105000.0000 GMP_R1 3700000.0000 684000.0000 799000.0000 5380000.0000 1120000.0000 3480000.0000 GMP_R2 205000.0000 80200.0000 170000.0000 361000.0000 243000.0000 1170000.0000 Gossypin 241000.0000 251000.0000 234000.0000 241000.0000 224000.0000 246000.0000 Granisetron_R1 422000.0000 393000.0000 395000.0000 410000.0000 377000.0000 365000.0000 Granisetron_R2 104000.0000 94400.0000 102000.0000 90600.0000 107000.0000 97300.0000 GUANINE 152000.0000 87500.0000 82400.0000 428000.0000 235000.0000 314000.0000 Guanosine 5590000.0000 3710000.0000 2230000.0000 7850000.0000 6840000.0000 7410000.0000 Hercynine 392000.0000 399000.0000 353000.0000 367000.0000 394000.0000 386000.0000 Histidylleucine 222000.0000 75500.0000 82800.0000 92300.0000 98100.0000 105000.0000 Hydroiodic acid 966000.0000 918000.0000 791000.0000 821000.0000 1380000.0000 925000.0000 Hydroxymethylphosphonate 690000.0000 349000.0000 259000.0000 925000.0000 341000.0000 576000.0000 HYPOXANTHINE 535950.0000 82650.0000 147500.0000 1058500.0000 459500.0000 796000.0000 Ibutilide 226000.0000 211000.0000 199000.0000 219000.0000 214000.0000 198000.0000 Imazosulfuron 934000.0000 1010000.0000 910000.0000 903000.0000 976000.0000 913000.0000 INOSINE 5^-PHOSPHATE 325000.0000 9500.0000 53400.0000 291000.0000 58400.0000 258000.0000 Inosine_R1 7950000.0000 2780000.0000 2080000.0000 13200000.0000 10700000.0000 13600000.0000 Inosine_R2 222000.0000 342000.0000 140000.0000 249000.0000 122000.0000 90900.0000 Isosorbide dinitrate 133000.0000 154000.0000 99300.0000 134000.0000 110000.0000 118000.0000 karalicin_R1 276000.0000 270000.0000 226000.0000 268000.0000 238000.0000 219000.0000 karalicin_R2 38300.0000 270000.0000 226000.0000 268000.0000 46700.0000 52400.0000 L-2_3-Dihydrodipicolinate 71900.0000 107000.0000 86600.0000 98700.0000 104000.0000 86900.0000 Lasiocarpine 662000.0000 651000.0000 672000.0000 630000.0000 790000.0000 767000.0000 L-Cladinose_R1 105000.0000 106000.0000 153000.0000 109000.0000 121000.0000 106000.0000 L-Cladinose_R2 50800.0000 42600.0000 2300.0000 47900.0000 2090.0000 2360.0000 Leupeptin 22900.0000 1570.0000 8880.0000 7070.0000 89200.0000 278000.0000 L-Homocystine_R1 232000.0000 220000.0000 193000.0000 267000.0000 247000.0000 243000.0000 L-Homocystine_R2 24700.0000 51200.0000 25900.0000 28400.0000 58700.0000 31200.0000 Lichenin_R1 937000.0000 238000.0000 361000.0000 1210000.0000 791000.0000 955000.0000 Lichenin_R2 7200.0000 45900.0000 7650.0000 8310.0000 7500.0000 7980.0000 L-Tyrosine methyl ester 5240000.0000 5280000.0000 5270000.0000 5300000.0000 5540000.0000 5500000.0000 (+)-Luguine 205000.0000 127000.0000 104000.0000 269000.0000 173000.0000 231000.0000 Methyl 2-diazoacetamidohexonate 88600.0000 90400.0000 78900.0000 106000.0000 90500.0000 91500.0000 Monomethyl sulfate 352000.0000 105000.0000 85700.0000 112000.0000 85200.0000 76400.0000 MYO-INOSITOL 5130000.0000 1530000.0000 2030000.0000 6320000.0000 4070000.0000 4780000.0000 N-(6-Aminohexanoyl)-6-aminohexanoate 363000.0000 181000.0000 157000.0000 551000.0000 204000.0000 470000.0000 N-Acetyl-4-O-acetylneuraminate 110000.0000 50200.0000 42300.0000 186000.0000 105000.0000 248000.0000 N-ACETYL-D-GLUCOSAMINE 187000.0000 124000.0000 99600.0000 243000.0000 142000.0000 204000.0000 N-ACETYL-DL-SERINE 107000.0000 31600.0000 40900.0000 103000.0000 24400.0000 65900.0000 N-ACETYL-D-MANNOSAMINE 145000.0000 69600.0000 74400.0000 163000.0000 98100.0000 306000.0000 N-ACETYL-L-ASPARTIC ACID 201000.0000 16300.0000 48700.0000 198000.0000 32800.0000 168000.0000 N-Acetyl-L-leucine 1690.0000 189000.0000 1900.0000 1710.0000 1640.0000 2660.0000 N-ACETYLNEURAMINATE 3500000.0000 2160000.0000 1240000.0000 4860000.0000 1580000.0000 2360000.0000 Nalbuphine_R1 177000.0000 166000.0000 160000.0000 169000.0000 178000.0000 170000.0000 Nalbuphine_R2 134000.0000 141000.0000 138000.0000 146000.0000 159000.0000 142000.0000 N-Benzoyl-4-methoxyanthranilate 336000.0000 405000.0000 334000.0000 393000.0000 488000.0000 357000.0000 Nevirapine 114000.0000 1260.0000 1070.0000 1290.0000 Nidificene 302000.0000 309000.0000 289000.0000 315000.0000 288000.0000 311000.0000 Nifuradene 134000.0000 42600.0000 54400.0000 158000.0000 116000.0000 102000.0000 N-METHYL-D-ASPARTIC ACID 2050000.0000 623000.0000 528000.0000 3480000.0000 571000.0000 858000.0000 Norethindrone acetate_R1 323000.0000 302000.0000 303000.0000 314000.0000 335000.0000 310000.0000 Norethindrone acetate_R2 282000.0000 288000.0000 271000.0000 289000.0000 340000.0000 338000.0000 OROTATE 477000.0000 481000.0000 381000.0000 494000.0000 520000.0000 464000.0000 Oxaloglutarate 108000.0000 15100.0000 28000.0000 220000.0000 95700.0000 156000.0000 Paeoniflorigenone 738000.0000 2850000.0000 2120000.0000 1000000.0000 2990000.0000 1780000.0000 PC(15:0/0:0) 27200.0000 1400.0000 2290.0000 5090.0000 72300.0000 220000.0000 PC(15:0/18:2(9Z_12Z)) 5360.0000 1720.0000 50500.0000 154000.0000 5700.0000 PC(15:1(9Z)/0:0)_R1 437000.0000 95600.0000 136000.0000 177000.0000 1160000.0000 2120000.0000 PC(15:1(9Z)/0:0)_R2 103000.0000 PC(15:1(9Z)/0:0)_R3 82500.0000 25200.0000 22400.0000 58000.0000 37300.0000 44700.0000 PC(16:0/5:0(CHO)) 18700.0000 2670.0000 8320.0000 8810.0000 43100.0000 109000.0000 PE(18:2(9Z_12Z)/0:0) 144000.0000 40500.0000 58000.0000 99400.0000 225000.0000 390000.0000 PE(20:3(8Z_11Z_14Z)/0:0) 92300.0000 88600.0000 131000.0000 50400.0000 170000.0000 198000.0000 PG(18:1(9Z)/0:0) 36700.0000 10700.0000 12400.0000 18000.0000 60700.0000 110000.0000 Phenazopyridine 401000.0000 433000.0000 342000.0000 399000.0000 491000.0000 385000.0000 Phenelzine sulfate 128000.0000 142000.0000 136000.0000 141000.0000 129000.0000 122000.0000 Phenyl acetate 4740000.0000 4420000.0000 4770000.0000 4860000.0000 5530000.0000 5750000.0000 Phenylpyruvate 84000.0000 90000.0000 68800.0000 86200.0000 86500.0000 75900.0000 Phosphoagmatine 1110000.0000 1510000.0000 1020000.0000 1350000.0000 892000.0000 1210000.0000 Phosphonic acid 191000.0000 98200.0000 147000.0000 162000.0000 105000.0000 301000.0000 Phthalate 48600000.0000 50900000.0000 38000000.0000 48100000.0000 50700000.0000 45500000.0000 Phytuberin_R1 5840000.0000 5550000.0000 5520000.0000 5800000.0000 5720000.0000 5420000.0000 Phytuberin_R2 5820000.0000 5560000.0000 5210000.0000 5730000.0000 6130000.0000 5490000.0000 Phytuberin_R3 646000.0000 636000.0000 621000.0000 676000.0000 664000.0000 595000.0000 Pimelate_R1 443000.0000 415000.0000 303000.0000 422000.0000 338000.0000 424000.0000 Pimelate_R2 428000.0000 383000.0000 289000.0000 443000.0000 463000.0000 393000.0000 Pimelate_R3 216000.0000 227000.0000 161000.0000 231000.0000 218000.0000 202000.0000 Potassium bicarbonate 596000.0000 3270000.0000 494000.0000 489000.0000 373000.0000 378000.0000 Propanoyl phosphate 77800.0000 65400.0000 34900.0000 144000.0000 86100.0000 86900.0000 Prostaglandin H2 112000.0000 118000.0000 135000.0000 113000.0000 124000.0000 131000.0000 PS(16:1(9Z)/0:0) 183000.0000 75900.0000 137000.0000 149000.0000 323000.0000 387000.0000 PS(17:0/0:0) 48600.0000 25900.0000 46900.0000 56500.0000 80100.0000 157000.0000 PS(18:1(9Z)/0:0) 151000.0000 62800.0000 67500.0000 109000.0000 483000.0000 713000.0000 PS(19:0/0:0) 2550000.0000 1140000.0000 1770000.0000 2570000.0000 4170000.0000 6140000.0000 PS(19:1(9Z)/0:0) 101000.0000 37900.0000 79500.0000 89900.0000 105000.0000 216000.0000 PS(20:3(8Z_11Z_14Z)/0:0) 81500.0000 17400.0000 26400.0000 33000.0000 212000.0000 343000.0000 PS(20:4(5Z_8Z_11Z_14Z)/0:0) 34000.0000 11400.0000 14200.0000 19200.0000 89300.0000 124000.0000 PS(21:0/0:0) 1500000.0000 451000.0000 669000.0000 1160000.0000 4270000.0000 7630000.0000 Purine mononucleotide 721000.0000 649000.0000 685000.0000 649000.0000 668000.0000 706000.0000 Pyridoxal 177000.0000 143000.0000 95800.0000 209000.0000 171000.0000 153000.0000 (R)-2-Hydroxystearate_R1 105000.0000 105000.0000 124000.0000 106000.0000 143000.0000 104000.0000 (R)-2-Hydroxystearate_R2 135000.0000 135000.0000 124000.0000 131000.0000 143000.0000 142000.0000 Radium-226 559000.0000 442000.0000 312000.0000 869000.0000 509000.0000 336000.0000 Rishitin 6050000.0000 6350000.0000 5610000.0000 5990000.0000 6090000.0000 5770000.0000 (R)-MALATE 333000.0000 149000.0000 177000.0000 457000.0000 119000.0000 314000.0000 (R)-Mevalonate_R1 304000.0000 338000.0000 241000.0000 329000.0000 301000.0000 262000.0000 (R)-Mevalonate_R2 158000.0000 171000.0000 115000.0000 171000.0000 139000.0000 104000.0000 (R)-Mevalonate_R3 89700.0000 96500.0000 60200.0000 92100.0000 69600.0000 61400.0000 Sakuranin 4050000.0000 3990000.0000 3310000.0000 3360000.0000 4360000.0000 3330000.0000 Salidroside_R1 352000.0000 333000.0000 265000.0000 378000.0000 348000.0000 310000.0000 Salidroside_R2 275000.0000 242000.0000 209000.0000 297000.0000 285000.0000 222000.0000 Salvinorin A 375000.0000 328000.0000 240000.0000 342000.0000 370000.0000 271000.0000 Scytalone 368000.0000 373000.0000 329000.0000 361000.0000 368000.0000 334000.0000 Sebacic acid 1000000.0000 1010000.0000 825000.0000 1860000.0000 912000.0000 985000.0000 Shikimate_R1 173000.0000 159000.0000 111000.0000 194000.0000 162000.0000 130000.0000 Shikimate_R2 35200.0000 27700.0000 20300.0000 45600.0000 32700.0000 29600.0000 (S)-Malate 143000.0000 173000.0000 152000.0000 155000.0000 146000.0000 152000.0000 sn-Glycero-3-phospho-1-inositol 208000.0000 48300.0000 69000.0000 467000.0000 207000.0000 460000.0000 Sodium citrate 228000.0000 220000.0000 182000.0000 200000.0000 161000.0000 161000.0000 Stipitatate 118000.0000 107000.0000 79100.0000 80000.0000 91500.0000 82300.0000 Suberic acid_R1 1820000.0000 2020000.0000 1550000.0000 1860000.0000 1410000.0000 2010000.0000 Suberic acid_R2 155000.0000 157000.0000 117000.0000 144000.0000 158000.0000 153000.0000 SUCCINATE 260000.0000 196000.0000 155000.0000 237000.0000 254000.0000 337000.0000 Succinic anhydride 762000.0000 811000.0000 640000.0000 855000.0000 823000.0000 723000.0000 SUCROSE 92600.0000 108000.0000 83800.0000 139000.0000 84300.0000 112000.0000 Sulfasalazine 212000.0000 12200.0000 18600.0000 266000.0000 22900.0000 129000.0000 Terpendole G 415000.0000 199000.0000 245000.0000 333000.0000 786000.0000 998000.0000 Tetraneurin A_R1 2160000.0000 2230000.0000 1920000.0000 2230000.0000 2440000.0000 1870000.0000 Tetraneurin A_R2 416000.0000 469000.0000 373000.0000 425000.0000 491000.0000 396000.0000 Threonate 991000.0000 203000.0000 199000.0000 1960000.0000 802000.0000 191000.0000 Threonine 205000.0000 144000.0000 90400.0000 298000.0000 118000.0000 162000.0000 Thymyl acetate_R1 758000.0000 669000.0000 679000.0000 752000.0000 800000.0000 787000.0000 Thymyl acetate_R2 253000.0000 275000.0000 251000.0000 258000.0000 345000.0000 273000.0000 trans-4-Hydroxycyclohexanecarboxylate_R1 144000.0000 166000.0000 145000.0000 136000.0000 167000.0000 147000.0000 trans-4-Hydroxycyclohexanecarboxylate_R2 136000.0000 144000.0000 117000.0000 141000.0000 150000.0000 141000.0000 Transfluthrin 260000.0000 15500.0000 72600.0000 227000.0000 61900.0000 190000.0000 Traumatic acid_R1 644000.0000 650000.0000 543000.0000 679000.0000 652000.0000 586000.0000 Traumatic acid_R2 172000.0000 181000.0000 128000.0000 160000.0000 174000.0000 163000.0000 Tryptophan-2_3_3-D3 3280000.0000 3040000.0000 2520000.0000 4060000.0000 3650000.0000 2910000.0000 UDP-N-acetyl-alpha-D-glucosamine 167000.0000 23300.0000 51200.0000 194000.0000 71500.0000 225000.0000 UMP_R1 3530000.0000 227000.0000 666000.0000 5580000.0000 932000.0000 3520000.0000 UMP_R2 1080000.0000 371000.0000 714000.0000 2200000.0000 1230000.0000 4880000.0000 Undecanedioic acid 867000.0000 1000000.0000 775000.0000 963000.0000 825000.0000 1040000.0000 URIDINE 2800000.0000 602000.0000 946000.0000 5890000.0000 2810000.0000 5840000.0000 Urocanate 360000.0000 287000.0000 260000.0000 402000.0000 276000.0000 326000.0000 Xanthosine 5^-phosphate 821000.0000 840000.0000 786000.0000 821000.0000 883000.0000 814000.0000 Zingerone_R1 894000.0000 883000.0000 856000.0000 855000.0000 1060000.0000 937000.0000 Zingerone_R2 79300.0000 88300.0000 68900.0000 81500.0000 91600.0000 74300.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 10,16-Dihydroxyhexadecanoic acid_R1 287.2223 12.39 UFLORIDA_MS_RI 441449 C08285 UFLORIDA_FEATURE 10,16-Dihydroxyhexadecanoic acid_R2 287.2223 12.88 UFLORIDA_MS_RI 441449 C08285 UFLORIDA_FEATURE 10,16-Dihydroxyhexadecanoic acid_R3 287.2224 11.99 UFLORIDA_MS_RI 441449 C08285 UFLORIDA_FEATURE 10-Oxodecanoate 185.1176 12.46 UFLORIDA_MS_RI 19734156 C02217 UFLORIDA_FEATURE 12-Hydroxydodecanoic acid_R1 215.1643 12.77 UFLORIDA_MS_RI 79034 C08317 UFLORIDA_FEATURE 12-Hydroxydodecanoic acid_R2 215.1643 11.03 UFLORIDA_MS_RI 79034 C08317 UFLORIDA_FEATURE 13(S)-HPOT_R1 309.2072 13.65 UFLORIDA_MS_RI 5497123 C04785 UFLORIDA_FEATURE 13(S)-HPOT_R2 309.2072 13.98 UFLORIDA_MS_RI 5497123 C04785 UFLORIDA_FEATURE 1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene 385.0879 11.64 UFLORIDA_MS_RI UFLORIDA_FEATURE 14-Dihydroxycornestin 307.1163 12.74 UFLORIDA_MS_RI 5281160 C08483 UFLORIDA_FEATURE 16-Dehydroprogesterone 311.2019 14.98 UFLORIDA_MS_RI 101964 C03207 UFLORIDA_FEATURE 16-Hydroxypalmitate_R1 271.2280 13.38 UFLORIDA_MS_RI 10466 C18218 UFLORIDA_FEATURE 16-Hydroxypalmitate_R2 271.2280 15.19 UFLORIDA_MS_RI 10466 C18218 UFLORIDA_FEATURE 1,6-Naphthalenedisulfonic acid 286.9696 1.30 UFLORIDA_MS_RI 10676 C16193 UFLORIDA_FEATURE 16-Oxo-palmitate 269.2120 15.25 UFLORIDA_MS_RI 15931626 C19614 UFLORIDA_FEATURE 1-Deoxy-D-altro-heptulose 7-phosphate 273.0379 0.71 UFLORIDA_MS_RI 15942876 C04359 UFLORIDA_FEATURE 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 716.5206 16.61 UFLORIDA_MS_RI 59834030 C13877 UFLORIDA_FEATURE 1-Hydroxy-2-naphthoate 187.0412 1.30 UFLORIDA_MS_RI 6844 C03203 UFLORIDA_FEATURE 1-Naphthalenesulfonic acid 207.0111 8.78 UFLORIDA_MS_RI 6812 C16201 UFLORIDA_FEATURE (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R1 267.1966 14.17 UFLORIDA_MS_RI 16061079 UFLORIDA_FEATURE (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R2 267.1967 14.02 UFLORIDA_MS_RI 16061079 UFLORIDA_FEATURE (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid_R3 267.1966 14.46 UFLORIDA_MS_RI 16061079 UFLORIDA_FEATURE 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 379.1555 13.07 UFLORIDA_MS_RI 256418 C15050 UFLORIDA_FEATURE 2,3-Dihydroxycyclopentaneundecanoic acid 285.2072 11.56 UFLORIDA_MS_RI 243756 C14987 UFLORIDA_FEATURE 2,3-Dihydroxy-p-cumate 195.0655 11.79 UFLORIDA_MS_RI 54675852 C06580 UFLORIDA_FEATURE 2,3-Dimethylmaleate 143.0336 0.79 UFLORIDA_MS_RI 3032309 C00922 UFLORIDA_FEATURE 2,4-Dichlorobenzoate 188.9507 11.46 UFLORIDA_MS_RI 4294268 C06670 UFLORIDA_FEATURE 2,4-Dinitrophenol 183.0037 11.23 UFLORIDA_MS_RI 1493 C02496 UFLORIDA_FEATURE 2,5-Dioxopentanoate_R1 129.0180 3.87 UFLORIDA_MS_RI 21872870 C00433 UFLORIDA_FEATURE 2,5-Dioxopentanoate_R2 129.0180 0.83 UFLORIDA_MS_RI 21872870 C00433 UFLORIDA_FEATURE 2-Aceto-2-hydroxybutanoate_R1 145.0496 7.18 UFLORIDA_MS_RI 21 C00659 UFLORIDA_FEATURE 2-Aceto-2-hydroxybutanoate_R2 145.0494 3.97 UFLORIDA_MS_RI 21 C00659 UFLORIDA_FEATURE 2-Chloro-1,4-naphthoquinone 190.9904 8.50 UFLORIDA_MS_RI 13891 C03753 UFLORIDA_FEATURE 2-Dehydro-D-xylonate 163.0237 2.36 UFLORIDA_MS_RI 439852 C02928 UFLORIDA_FEATURE 2-deoxy-D-galactose (fructose/glucose) 163.0602 1.01 UFLORIDA_MS_RI UFLORIDA_FEATURE (2E)-hexenedioylcarnitine 286.1300 11.92 UFLORIDA_MS_RI UFLORIDA_FEATURE 2-Ethylhexyl phthalate_R1 277.1442 13.66 UFLORIDA_MS_RI C03343 UFLORIDA_FEATURE 2-Ethylhexyl phthalate_R2 277.1442 12.81 UFLORIDA_MS_RI C03343 UFLORIDA_FEATURE 2-Ethylhexyl phthalate_R3 277.1442 14.71 UFLORIDA_MS_RI C03343 UFLORIDA_FEATURE 2-hydroxy-10-undecenoic acid_R1 199.1334 12.73 UFLORIDA_MS_RI 5312742 UFLORIDA_FEATURE 2-hydroxy-10-undecenoic acid_R2 199.1334 11.45 UFLORIDA_MS_RI 5312742 UFLORIDA_FEATURE 2-Hydroxy-2,4-pentadienoate_R1 113.0230 0.79 UFLORIDA_MS_RI 54675827 C00596 UFLORIDA_FEATURE 2-Hydroxy-2,4-pentadienoate_R2 113.0229 6.01 UFLORIDA_MS_RI 54675827 C00596 UFLORIDA_FEATURE 2-hydroxy enanthoic acid_R1 145.0857 8.38 UFLORIDA_MS_RI 2750949 UFLORIDA_FEATURE 2-hydroxy enanthoic acid_R2 145.0857 8.75 UFLORIDA_MS_RI 2750949 UFLORIDA_FEATURE 2-hydroxy hendecanoic acid_R1 201.1489 12.14 UFLORIDA_MS_RI 5282899 UFLORIDA_FEATURE 2-hydroxy hendecanoic acid_R2 201.1489 11.74 UFLORIDA_MS_RI 5282899 UFLORIDA_FEATURE 2-hydroxy pelargonic acid 173.1173 10.61 UFLORIDA_MS_RI 5282897 UFLORIDA_FEATURE 2-hydroxy-pentadecanoic acid_R1 257.2117 12.37 UFLORIDA_MS_RI 5282903 UFLORIDA_FEATURE 2-hydroxy-pentadecanoic acid_R2 257.2118 13.65 UFLORIDA_MS_RI 5282903 UFLORIDA_FEATURE 2-HYDROXYPHENYLACETIC ACID 151.0390 7.81 UFLORIDA_MS_RI 11914 C01983 UFLORIDA_FEATURE 2-hydroxy-tridecanoic acid_R1 229.1802 12.99 UFLORIDA_MS_RI 5282901 UFLORIDA_FEATURE 2-hydroxy-tridecanoic acid_R2 229.1802 11.49 UFLORIDA_MS_RI 5282901 UFLORIDA_FEATURE 2-hydroxy-tridecanoic acid_R3 229.1802 13.41 UFLORIDA_MS_RI 5282901 UFLORIDA_FEATURE 2-Isopropylmaleate_R1 157.0495 7.71 UFLORIDA_MS_RI 5280533 C02631 UFLORIDA_FEATURE 2-Isopropylmaleate_R2 157.0495 6.99 UFLORIDA_MS_RI 5280533 C02631 UFLORIDA_FEATURE 2-Isopropylmaleate_R3 157.0495 8.37 UFLORIDA_MS_RI 5280533 C02631 UFLORIDA_FEATURE 2-Isopropylmaleate_R4 157.0495 10.91 UFLORIDA_MS_RI 5280533 C02631 UFLORIDA_FEATURE 2-Methylaminoadenosine 295.1169 11.65 UFLORIDA_MS_RI 439946 C03218 UFLORIDA_FEATURE 2-methyl-dodecanedioic acid_R1 243.1601 11.62 UFLORIDA_MS_RI 9543654 UFLORIDA_FEATURE 2-methyl-dodecanedioic acid_R2 243.1601 11.31 UFLORIDA_MS_RI 9543654 UFLORIDA_FEATURE 2''-O-Galloylisovitexin 583.1101 11.28 UFLORIDA_MS_RI 44257729 UFLORIDA_FEATURE 2-Oxo-3-hydroxy-4-phosphobutanoate 212.9786 8.42 UFLORIDA_MS_RI 25245610 C06054 UFLORIDA_FEATURE 2-Oxobutanoate_R1 101.0231 0.79 UFLORIDA_MS_RI 58 C00109 UFLORIDA_FEATURE 2-Oxobutanoate_R2 101.0230 6.41 UFLORIDA_MS_RI 58 C00109 UFLORIDA_FEATURE 2-Oxooctadecanoic acid 297.2430 14.03 UFLORIDA_MS_RI 439332 C00869 UFLORIDA_FEATURE 2S-Hydroxytetradecanoic acid_R1 243.1961 14.02 UFLORIDA_MS_RI 656737 C13790 UFLORIDA_FEATURE 2S-Hydroxytetradecanoic acid_R2 243.1961 12.03 UFLORIDA_MS_RI 656737 C13790 UFLORIDA_FEATURE 3-(2-Hydroxyphenyl)propanoate_R1 165.0548 11.77 UFLORIDA_MS_RI 6930705 C01198 UFLORIDA_FEATURE 3-(2-Hydroxyphenyl)propanoate_R2 165.0548 12.27 UFLORIDA_MS_RI 6930705 C01198 UFLORIDA_FEATURE 3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate 237.1128 9.83 UFLORIDA_MS_RI 15944652 C20199 UFLORIDA_FEATURE 3,4-Dihydroxyphenylethyleneglycol 169.0496 8.10 UFLORIDA_MS_RI 91528 C05576 UFLORIDA_FEATURE 3,5,6,7,2',3',4'-Heptahydroxyflavone 333.0224 10.66 UFLORIDA_MS_RI 14376433 UFLORIDA_FEATURE 3,5-Dinitroguaiacol 213.0147 11.35 UFLORIDA_MS_RI 14345197 C17101 UFLORIDA_FEATURE 3,6-dioxo-decanoic acid_R1 199.0967 9.23 UFLORIDA_MS_RI 5312880 UFLORIDA_FEATURE 3,6-dioxo-decanoic acid_R2 199.0967 9.47 UFLORIDA_MS_RI 5312880 UFLORIDA_FEATURE 3,6-dioxo-decanoic acid_R3 199.0967 9.58 UFLORIDA_MS_RI 5312880 UFLORIDA_FEATURE 3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone_R1 391.0159 1.28 UFLORIDA_MS_RI 11111982 UFLORIDA_FEATURE 3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone_R2 391.0160 2.03 UFLORIDA_MS_RI 11111982 UFLORIDA_FEATURE 3'-CMP 322.0441 1.65 UFLORIDA_MS_RI 6131 C05822 UFLORIDA_FEATURE 3E,5E-tridecadienoic acid_R1 209.1542 11.79 UFLORIDA_MS_RI 5312396 UFLORIDA_FEATURE 3E,5E-tridecadienoic acid_R2 209.1541 11.13 UFLORIDA_MS_RI 5312396 UFLORIDA_FEATURE 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 196.0245 10.43 UFLORIDA_MS_RI 54683777 C04604 UFLORIDA_FEATURE 3-Hydroxyanthranilate 152.0342 14.25 UFLORIDA_MS_RI 86 C00632 UFLORIDA_FEATURE 3-hydroxy-dodecanedioic acid_R1 245.1394 8.95 UFLORIDA_MS_RI 16663321 UFLORIDA_FEATURE 3-hydroxy-dodecanedioic acid_R2 245.1394 9.89 UFLORIDA_MS_RI 16663321 UFLORIDA_FEATURE 3-Methyl-2-oxobutanoic acid_R1 115.0386 4.59 UFLORIDA_MS_RI 49 C00141 UFLORIDA_FEATURE 3-Methyl-2-oxobutanoic acid_R2 115.0386 7.11 UFLORIDA_MS_RI 49 C00141 UFLORIDA_FEATURE 3-Oxododecanoic acid_R1 213.1489 12.01 UFLORIDA_MS_RI 439717 C02367 UFLORIDA_FEATURE 3-Oxododecanoic acid_R2 213.1489 11.25 UFLORIDA_MS_RI 439717 C02367 UFLORIDA_FEATURE 3S-bromobutanoic acid 164.9559 0.72 UFLORIDA_MS_RI 637089 UFLORIDA_FEATURE 4,4'-Diaminostilbene dihydrochloride_R1 281.0625 13.01 UFLORIDA_MS_RI 11954176 C15452 UFLORIDA_FEATURE 4,4'-Diaminostilbene dihydrochloride_R2 281.0625 12.53 UFLORIDA_MS_RI 11954176 C15452 UFLORIDA_FEATURE 4,7-dioxo-octanoic acid 171.0654 8.88 UFLORIDA_MS_RI 244084 UFLORIDA_FEATURE 4-Chlorophenoxyacetate 185.0000 12.22 UFLORIDA_MS_RI 3794534 C07088 UFLORIDA_FEATURE 4-COUMARATE 163.0390 8.29 UFLORIDA_MS_RI 637542 C06738 UFLORIDA_FEATURE 4-GUANIDINOBUTANOATE 144.0765 1.87 UFLORIDA_MS_RI 500 C01035 UFLORIDA_FEATURE 4-Heptyloxyphenol_R1 207.1383 11.13 UFLORIDA_MS_RI 25641 C14236 UFLORIDA_FEATURE 4-Heptyloxyphenol_R2 207.1383 12.33 UFLORIDA_MS_RI 25641 C14236 UFLORIDA_FEATURE 4-Heptyloxyphenol_R3 207.1383 11.77 UFLORIDA_MS_RI 25641 C14236 UFLORIDA_FEATURE 4-Hydroxybenzoate_R1 137.0230 10.13 UFLORIDA_MS_RI 135 C00156 UFLORIDA_FEATURE 4-Hydroxybenzoate_R2 137.0231 8.08 UFLORIDA_MS_RI 135 C00156 UFLORIDA_FEATURE 4-Hydroxyphenylacetate 151.0390 11.16 UFLORIDA_MS_RI 127 C00642 UFLORIDA_FEATURE 4-Imidazolone-5-propanoate 155.0449 1.38 UFLORIDA_MS_RI 128 C03680 UFLORIDA_FEATURE 4-keto pentadecanoic acid 255.1959 12.75 UFLORIDA_MS_RI 5282993 UFLORIDA_FEATURE 4'-Methoxychalcone 237.0912 0.80 UFLORIDA_MS_RI 641818 UFLORIDA_FEATURE 4-METHYL-2-OXO-PENTANOIC ACID 129.0545 7.25 UFLORIDA_MS_RI 70 C00233 UFLORIDA_FEATURE 4-Nitrophenol 138.0184 10.48 UFLORIDA_MS_RI 980 C00870 UFLORIDA_FEATURE 4-Pyridoxate 182.0448 6.05 UFLORIDA_MS_RI 6723 C00847 UFLORIDA_FEATURE 4-Pyridoxolactone 164.0342 6.56 UFLORIDA_MS_RI 151228 C00971 UFLORIDA_FEATURE 5-Acetylamino-6-formylamino-3-methyluracil 225.0613 0.79 UFLORIDA_MS_RI 108214 C16365 UFLORIDA_FEATURE 5-Amino-6-(5'-phosphoribosylamino)uracil 353.0485 8.99 UFLORIDA_MS_RI 439462 C01268 UFLORIDA_FEATURE 5-Guanidino-2-oxopentanoate 172.0716 1.19 UFLORIDA_MS_RI 558 C03771 UFLORIDA_FEATURE 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 353.2001 13.02 UFLORIDA_MS_RI 5282868 UFLORIDA_FEATURE 5-Hydroxyindoleacetylglycine 247.0738 8.28 UFLORIDA_MS_RI 440806 C05832 UFLORIDA_FEATURE 5-Hydroxypentanoate_R1 117.0543 4.36 UFLORIDA_MS_RI 5459830 C02804 UFLORIDA_FEATURE 5-Hydroxypentanoate_R2 117.0543 6.05 UFLORIDA_MS_RI 5459830 C02804 UFLORIDA_FEATURE 5-O-Methylembelin 307.1945 13.90 UFLORIDA_MS_RI 171489 C10373 UFLORIDA_FEATURE 5-Oxo-1,2-campholide_R1 181.0859 10.68 UFLORIDA_MS_RI 439864 C02952 UFLORIDA_FEATURE 5-Oxo-1,2-campholide_R2 181.0858 11.26 UFLORIDA_MS_RI 439864 C02952 UFLORIDA_FEATURE 5-Oxo-1,2-campholide_R3 181.0859 10.39 UFLORIDA_MS_RI 439864 C02952 UFLORIDA_FEATURE 5-oxo-7-octenoic acid_R1 155.0701 9.97 UFLORIDA_MS_RI 5312943 UFLORIDA_FEATURE 5-oxo-7-octenoic acid_R2 155.0701 10.32 UFLORIDA_MS_RI 5312943 UFLORIDA_FEATURE 5-oxo-7-octenoic acid_R3 155.0701 8.53 UFLORIDA_MS_RI 5312943 UFLORIDA_FEATURE 5-OXO-L-PROLINE 128.0340 1.93 UFLORIDA_MS_RI 7405 C01879 UFLORIDA_FEATURE 5''-Phosphoribostamycin 533.1822 16.37 UFLORIDA_MS_RI 70678656 C18004 UFLORIDA_FEATURE 6-(2-Chloroallylthio)purine 224.9989 1.30 UFLORIDA_MS_RI 3247797 C15397 UFLORIDA_FEATURE 6-Benzylaminopurine 224.0925 13.32 UFLORIDA_MS_RI 62389 C11263 UFLORIDA_FEATURE 6-Paradol 277.1805 13.36 UFLORIDA_MS_RI 94378 C10482 UFLORIDA_FEATURE (6S,9R)-Vomifoliol_R1 223.1331 12.57 UFLORIDA_MS_RI 5280462 C01760 UFLORIDA_FEATURE (6S,9R)-Vomifoliol_R2 223.1332 11.80 UFLORIDA_MS_RI 5280462 C01760 UFLORIDA_FEATURE 7-oxo-11E-Tetradecenoic acid 239.1650 13.74 UFLORIDA_MS_RI 44256505 UFLORIDA_FEATURE 8-Amino-7-oxononanoate 186.1124 8.34 UFLORIDA_MS_RI 173 C01092 UFLORIDA_FEATURE 8-Azaadenosine_R1 267.0847 9.22 UFLORIDA_MS_RI 96410 C11265 UFLORIDA_FEATURE 8-Azaadenosine_R2 267.0870 10.77 UFLORIDA_MS_RI 96410 C11265 UFLORIDA_FEATURE 8-Epiiridotrial glucoside 343.1398 9.13 UFLORIDA_MS_RI 155942 C11652 UFLORIDA_FEATURE 9,12,13-TriHOME_R1 329.2333 11.15 UFLORIDA_MS_RI 9858729 C14833 UFLORIDA_FEATURE 9,12,13-TriHOME_R2 329.2333 11.77 UFLORIDA_MS_RI 9858729 C14833 UFLORIDA_FEATURE 9-Hydroxybenzo[a]pyrene-4,5-oxide 283.0777 0.83 UFLORIDA_MS_RI 115064 C14854 UFLORIDA_FEATURE 9-Oxononanoic acid 171.1015 10.10 UFLORIDA_MS_RI 75704 C16322 UFLORIDA_FEATURE (9R,10R)-Dihydroxyoctadecanoic acid_R1 315.2535 13.07 UFLORIDA_MS_RI 12235228 C08314 UFLORIDA_FEATURE (9R,10R)-Dihydroxyoctadecanoic acid_R2 315.2533 12.89 UFLORIDA_MS_RI 12235228 C08314 UFLORIDA_FEATURE (9R,10R)-Dihydroxyoctadecanoic acid_R3 315.2536 12.61 UFLORIDA_MS_RI 12235228 C08314 UFLORIDA_FEATURE (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid 295.2276 14.74 UFLORIDA_MS_RI 5281117 C08318 UFLORIDA_FEATURE (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_R1 313.2388 13.81 UFLORIDA_MS_RI 5281030 C07355 UFLORIDA_FEATURE (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_R2 313.2383 13.39 UFLORIDA_MS_RI 5281030 C07355 UFLORIDA_FEATURE Abscisate 263.1290 12.05 UFLORIDA_MS_RI 5280896 C06082 UFLORIDA_FEATURE Acrylic acid 71.0124 0.79 UFLORIDA_MS_RI 6581 C00511 UFLORIDA_FEATURE Adenine_R1 134.0459 1.77 UFLORIDA_MS_RI 190 C00147 UFLORIDA_FEATURE Adenine_R2 134.0460 6.02 UFLORIDA_MS_RI 190 C00147 UFLORIDA_FEATURE ADENOSINE 5'-MONOPHOSPHATE 346.0553 1.79 UFLORIDA_MS_RI 6083 C00020 UFLORIDA_FEATURE Adenosine_R1 266.0878 0.88 UFLORIDA_MS_RI 60961 C00212 UFLORIDA_FEATURE Adenosine_R2 266.0897 6.01 UFLORIDA_MS_RI 60961 C00212 UFLORIDA_FEATURE ADP_R1 426.0220 1.14 UFLORIDA_MS_RI 6022 C00008 UFLORIDA_FEATURE ADP_R2 426.0264 13.88 UFLORIDA_MS_RI 6022 C00008 UFLORIDA_FEATURE ADP-ribose 558.0642 1.18 UFLORIDA_MS_RI 192 C00301 UFLORIDA_FEATURE AL-321 354.1174 11.92 UFLORIDA_MS_RI 194620 C17303 UFLORIDA_FEATURE alpha,beta-Didehydrotryptophan 201.0677 0.97 UFLORIDA_MS_RI 5280990 C06732 UFLORIDA_FEATURE ALPHA-HYDROXYISOBUTYRIC ACID 103.0386 2.33 UFLORIDA_MS_RI 11671 UFLORIDA_FEATURE alpha-Oxo-benzeneacetic acid 149.0233 9.20 UFLORIDA_MS_RI 11915 C02137 UFLORIDA_FEATURE Amitrole 83.0349 1.08 UFLORIDA_MS_RI 1639 C11261 UFLORIDA_FEATURE AMP_R1 346.0553 2.86 UFLORIDA_MS_RI 6083 C00020 UFLORIDA_FEATURE AMP_R2 346.0553 5.92 UFLORIDA_MS_RI 6083 C00020 UFLORIDA_FEATURE Anisatin 327.1088 9.52 UFLORIDA_MS_RI 115121 C09294 UFLORIDA_FEATURE Antimony trichloride 224.8030 0.86 UFLORIDA_MS_RI 24814 C15235 UFLORIDA_FEATURE Apiole_R1 221.0814 11.55 UFLORIDA_MS_RI 10659 C10429 UFLORIDA_FEATURE Apiole_R2 221.0813 9.65 UFLORIDA_MS_RI 10659 C10429 UFLORIDA_FEATURE Arginine 173.1032 0.79 UFLORIDA_MS_RI 6322 C00062 UFLORIDA_FEATURE Artonol C 499.1713 12.51 UFLORIDA_MS_RI 10839101 UFLORIDA_FEATURE Aspartic acid 132.0290 0.74 UFLORIDA_MS_RI 5960 C16433 UFLORIDA_FEATURE Aspulvinone H 431.1832 12.51 UFLORIDA_MS_RI 25245780 C02008 UFLORIDA_FEATURE Aucubin_R1 345.1184 8.90 UFLORIDA_MS_RI 91458 C09771 UFLORIDA_FEATURE Aucubin_R2 345.1184 8.50 UFLORIDA_MS_RI 91458 C09771 UFLORIDA_FEATURE Azelaic acid 187.0965 9.34 UFLORIDA_MS_RI 2266 C08261 UFLORIDA_FEATURE Bakkenolide A_R1 233.1545 14.33 UFLORIDA_MS_RI 442173 C09350 UFLORIDA_FEATURE Bakkenolide A_R2 233.1545 13.70 UFLORIDA_MS_RI 442173 C09350 UFLORIDA_FEATURE Bakkenolide A_R3 233.1545 14.06 UFLORIDA_MS_RI 442173 C09350 UFLORIDA_FEATURE Benzamide 120.0440 6.56 UFLORIDA_MS_RI 2331 C09815 UFLORIDA_FEATURE BENZOATE 121.0281 8.72 UFLORIDA_MS_RI 243 C00180 UFLORIDA_FEATURE Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 207.1021 11.77 UFLORIDA_MS_RI 440386 C04561 UFLORIDA_FEATURE beta-Cymaropyranose 161.0808 6.85 UFLORIDA_MS_RI 441417 C08234 UFLORIDA_FEATURE Boscalid 341.0254 0.71 UFLORIDA_MS_RI 213013 C18547 UFLORIDA_FEATURE Botrydial 309.1710 12.30 UFLORIDA_MS_RI 185781 C09622 UFLORIDA_FEATURE Butopyronoxyl 225.1126 10.57 UFLORIDA_MS_RI 10760 C19142 UFLORIDA_FEATURE Calcium salicylate 313.0052 13.25 UFLORIDA_MS_RI 517068 C19600 UFLORIDA_FEATURE Catechin 5,7,3'-trimethyl ether 331.1155 12.05 UFLORIDA_MS_RI 11067541 UFLORIDA_FEATURE CerP(d18:1/2:0) 420.2498 12.66 UFLORIDA_MS_RI 15199918 UFLORIDA_FEATURE Chaparrinone 377.1575 12.30 UFLORIDA_MS_RI 73154 C08757 UFLORIDA_FEATURE Chinomethionat 232.9850 11.35 UFLORIDA_MS_RI 17109 C14514 UFLORIDA_FEATURE Chloroacetic acid 92.9734 1.81 UFLORIDA_MS_RI 300 C06755 UFLORIDA_FEATURE Choline phosphate 183.0654 8.03 UFLORIDA_MS_RI 135437 C00588 UFLORIDA_FEATURE Chrysoidine free base_R1 211.0970 10.56 UFLORIDA_MS_RI 10317 C14617 UFLORIDA_FEATURE Chrysoidine free base_R2 211.0970 10.19 UFLORIDA_MS_RI 10317 C14617 UFLORIDA_FEATURE Chymostatin 606.3019 12.72 UFLORIDA_MS_RI 443119 C11308 UFLORIDA_FEATURE CI Basic red 9 322.1138 1.11 UFLORIDA_MS_RI 11292 C19210 UFLORIDA_FEATURE cis-1,2-Dihydro-3-ethylcatechol 139.0752 8.03 UFLORIDA_MS_RI 441155 C06727 UFLORIDA_FEATURE cis-2,3-Dihydroxy-2,3-dihydro-p-cumate_R1 197.0811 9.52 UFLORIDA_MS_RI 9543088 C06579 UFLORIDA_FEATURE cis-2,3-Dihydroxy-2,3-dihydro-p-cumate_R2 197.0811 9.09 UFLORIDA_MS_RI 9543088 C06579 UFLORIDA_FEATURE cis-2-Carboxycyclohexyl-acetic acid_R1 185.0812 8.57 UFLORIDA_MS_RI 656884 C14112 UFLORIDA_FEATURE cis-2-Carboxycyclohexyl-acetic acid_R2 185.0812 9.04 UFLORIDA_MS_RI 656884 C14112 UFLORIDA_FEATURE CITRAMALATE 147.0286 2.32 UFLORIDA_MS_RI 1081 C00815 UFLORIDA_FEATURE Clionamide 430.0385 2.04 UFLORIDA_MS_RI 23424664 C17092 UFLORIDA_FEATURE CMP 322.0440 1.13 UFLORIDA_MS_RI 6131 C00055 UFLORIDA_FEATURE Coenzyme B 342.0767 7.79 UFLORIDA_MS_RI 5462265 C04628 UFLORIDA_FEATURE Coniferyl alcohol_R1 179.0706 11.27 UFLORIDA_MS_RI 1549095 C00590 UFLORIDA_FEATURE Coniferyl alcohol_R2 179.0706 11.73 UFLORIDA_MS_RI 1549095 C00590 UFLORIDA_FEATURE Copper gluconate_R1 452.0208 2.04 UFLORIDA_MS_RI 10692 C12278 UFLORIDA_FEATURE Copper gluconate_R2 452.0206 3.65 UFLORIDA_MS_RI 10692 C12278 UFLORIDA_FEATURE Creatine-D3 133.0798 0.97 UFLORIDA_MS_RI UFLORIDA_FEATURE Cucurbic acid_R1 211.1334 12.23 UFLORIDA_MS_RI 5281159 C08482 UFLORIDA_FEATURE Cucurbic acid_R2 211.1334 12.60 UFLORIDA_MS_RI 5281159 C08482 UFLORIDA_FEATURE Cyanuric acid 128.0089 1.15 UFLORIDA_MS_RI 7956 C06554 UFLORIDA_FEATURE Cycloheptanecarboxylic acid 141.0908 9.01 UFLORIDA_MS_RI 15091 C12104 UFLORIDA_FEATURE Cys-Gly 177.0331 1.00 UFLORIDA_MS_RI 65270 C01419 UFLORIDA_FEATURE CYTIDINE 242.0777 1.84 UFLORIDA_MS_RI 6175 C00475 UFLORIDA_FEATURE D-2-Hydroxyisocaproate_R1 131.0701 7.74 UFLORIDA_MS_RI 439960 C03264 UFLORIDA_FEATURE D-2-Hydroxyisocaproate_R2 131.0701 7.06 UFLORIDA_MS_RI 439960 C03264 UFLORIDA_FEATURE D-2-Hydroxyisocaproate_R3 131.0701 7.18 UFLORIDA_MS_RI 439960 C03264 UFLORIDA_FEATURE D-(-)-3-PHOSPHOGLYCERIC ACID 184.9846 0.72 UFLORIDA_MS_RI 724 C00597 UFLORIDA_FEATURE D-Arabinono-1,4-lactone 147.0286 0.83 UFLORIDA_MS_RI 17723 C00652 UFLORIDA_FEATURE D-(-)-ARABINOSE 149.0444 0.86 UFLORIDA_MS_RI 66308 UFLORIDA_FEATURE Decarbamoylsaxitoxin_R1 255.1214 11.09 UFLORIDA_MS_RI 24941628 C20021 UFLORIDA_FEATURE Decarbamoylsaxitoxin_R2 255.1233 11.89 UFLORIDA_MS_RI 24941628 C20021 UFLORIDA_FEATURE Decarbamoylsaxitoxin_R3 255.1235 12.37 UFLORIDA_MS_RI 24941628 C20021 UFLORIDA_FEATURE Dehydrojuvabione 263.1654 13.06 UFLORIDA_MS_RI 85259 C09657 UFLORIDA_FEATURE Dehydrovomifoliol 221.1180 11.65 UFLORIDA_MS_RI 688492 C02533 UFLORIDA_FEATURE Deoxyribose_R1 133.0493 1.58 UFLORIDA_MS_RI 5460005 C01801 UFLORIDA_FEATURE Deoxyribose_R2 133.0493 2.31 UFLORIDA_MS_RI 5460005 C01801 UFLORIDA_FEATURE Depdecin_R1 227.0921 9.64 UFLORIDA_MS_RI 5283267 UFLORIDA_FEATURE Depdecin_R2 227.0906 9.51 UFLORIDA_MS_RI 5283267 UFLORIDA_FEATURE Dephospho-CoA 686.1427 6.85 UFLORIDA_MS_RI 444485 C00882 UFLORIDA_FEATURE D-Erythrose_R1 119.0337 2.33 UFLORIDA_MS_RI 94176 C01796 UFLORIDA_FEATURE D-Erythrose_R2 119.0337 0.79 UFLORIDA_MS_RI 94176 C01796 UFLORIDA_FEATURE D-Erythrose_R3 119.0337 1.71 UFLORIDA_MS_RI 94176 C01796 UFLORIDA_FEATURE D-Erythrose_R4 119.0337 1.31 UFLORIDA_MS_RI 94176 C01796 UFLORIDA_FEATURE Dexamethasone sodium phosphate 515.1220 11.28 UFLORIDA_MS_RI 16961 C08175 UFLORIDA_FEATURE D-Glucono-1,5-lactone 177.0396 0.83 UFLORIDA_MS_RI 7027 C00198 UFLORIDA_FEATURE Dichloroacetate 126.9346 1.50 UFLORIDA_MS_RI 25975 C11149 UFLORIDA_FEATURE Dichotosin_R1 447.1654 12.02 UFLORIDA_MS_RI 44257198 UFLORIDA_FEATURE Dichotosin_R2 447.1654 11.56 UFLORIDA_MS_RI 44257198 UFLORIDA_FEATURE Dichotosin_R3 447.1654 12.36 UFLORIDA_MS_RI 44257198 UFLORIDA_FEATURE Dihydro-4,4-dimethyl-2,3-furandione_R1 127.0387 7.87 UFLORIDA_MS_RI 39 C01125 UFLORIDA_FEATURE Dihydro-4,4-dimethyl-2,3-furandione_R2 127.0387 7.47 UFLORIDA_MS_RI 39 C01125 UFLORIDA_FEATURE Dihydro-4,4-dimethyl-2,3-furandione_R3 127.0387 7.08 UFLORIDA_MS_RI 39 C01125 UFLORIDA_FEATURE Dihydrolipoate 207.0503 0.85 UFLORIDA_MS_RI 421 C02147 UFLORIDA_FEATURE Diisopropyl phthalate 249.1133 11.64 UFLORIDA_MS_RI 11799 C14468 UFLORIDA_FEATURE Dinoseb 239.0668 14.46 UFLORIDA_MS_RI 6950 C14302 UFLORIDA_FEATURE Dithranol 225.0550 11.83 UFLORIDA_MS_RI 2202 C06831 UFLORIDA_FEATURE D-Lysopine 217.1189 6.73 UFLORIDA_MS_RI 193187 C04020 UFLORIDA_FEATURE D-myo-Inositol 1,2-cyclic phosphate 241.0113 0.71 UFLORIDA_MS_RI 122331 C04299 UFLORIDA_FEATURE Dodecanedioic acid 229.1440 11.11 UFLORIDA_MS_RI 12736 C02678 UFLORIDA_FEATURE D-RIBOSE 5-PHOSPHATE 229.0116 0.74 UFLORIDA_MS_RI 439167 C00117 UFLORIDA_FEATURE D-SORBITOL 181.0708 0.77 UFLORIDA_MS_RI 453 C00794 UFLORIDA_FEATURE EDTA_R1 291.0836 0.98 UFLORIDA_MS_RI 6049 C00284 UFLORIDA_FEATURE EDTA_R2 291.0824 9.97 UFLORIDA_MS_RI 6049 C00284 UFLORIDA_FEATURE Endothal-disodium 229.0091 13.76 UFLORIDA_MS_RI 8519 C18724 UFLORIDA_FEATURE Enhydrin_R1 463.1610 11.47 UFLORIDA_MS_RI 5281441 C09405 UFLORIDA_FEATURE Enhydrin_R2 463.1610 10.77 UFLORIDA_MS_RI 5281441 C09405 UFLORIDA_FEATURE Ethyl 3-(N-butylacetamido)propionate 214.1441 9.56 UFLORIDA_MS_RI 104150 C18830 UFLORIDA_FEATURE Ethyl 3-oxohexanoate 157.0860 8.94 UFLORIDA_MS_RI 238498 C02975 UFLORIDA_FEATURE Ethyl(E,Z)-decadienoate 195.1379 12.87 UFLORIDA_MS_RI 5281162 C08486 UFLORIDA_FEATURE Ethyl (R)-3-hydroxyhexanoate_R1 159.1014 9.40 UFLORIDA_MS_RI 440150 C03864 UFLORIDA_FEATURE Ethyl (R)-3-hydroxyhexanoate_R2 159.1014 9.63 UFLORIDA_MS_RI 440150 C03864 UFLORIDA_FEATURE Ethyl (R)-3-hydroxyhexanoate_R3 159.1014 9.96 UFLORIDA_MS_RI 440150 C03864 UFLORIDA_FEATURE Ethyl (R)-3-hydroxyhexanoate_R4 159.1014 10.37 UFLORIDA_MS_RI 440150 C03864 UFLORIDA_FEATURE Ethyl tiglate_R1 127.0751 8.88 UFLORIDA_MS_RI 5281163 C08487 UFLORIDA_FEATURE Ethyl tiglate_R2 127.0751 8.17 UFLORIDA_MS_RI 5281163 C08487 UFLORIDA_FEATURE Euparotin acetate_R1 417.1554 10.81 UFLORIDA_MS_RI 5281456 C09435 UFLORIDA_FEATURE Euparotin acetate_R2 417.1554 11.30 UFLORIDA_MS_RI 5281456 C09435 UFLORIDA_FEATURE Euparotin acetate_R3 417.1555 11.47 UFLORIDA_MS_RI 5281456 C09435 UFLORIDA_FEATURE Fenamiphos 302.1005 0.82 UFLORIDA_MS_RI 31070 C18659 UFLORIDA_FEATURE Ferimzone_R1 253.1445 11.79 UFLORIDA_MS_RI 9013425 C18579 UFLORIDA_FEATURE Ferimzone_R2 253.1445 11.13 UFLORIDA_MS_RI 9013425 C18579 UFLORIDA_FEATURE Flavanone 7-O-beta-D-glucoside 401.1229 12.48 UFLORIDA_MS_RI 440195 C04007 UFLORIDA_FEATURE FMN 455.1015 0.95 UFLORIDA_MS_RI 643976 C00061 UFLORIDA_FEATURE Fructoselysine 6-phosphate 387.1145 0.92 UFLORIDA_MS_RI 50909832 C16489 UFLORIDA_FEATURE Furfural diethyl acetal_R1 169.0859 10.44 UFLORIDA_MS_RI 83553 C14280 UFLORIDA_FEATURE Furfural diethyl acetal_R2 169.0858 9.23 UFLORIDA_MS_RI 83553 C14280 UFLORIDA_FEATURE Furfural diethyl acetal_R3 169.0858 9.41 UFLORIDA_MS_RI 83553 C14280 UFLORIDA_FEATURE Furfural diethyl acetal_R4 169.0858 9.92 UFLORIDA_MS_RI 83553 C14280 UFLORIDA_FEATURE Furmecyclox 250.1449 15.38 UFLORIDA_MS_RI 43359 C18912 UFLORIDA_FEATURE GDP 442.0173 1.30 UFLORIDA_MS_RI 8977 C00035 UFLORIDA_FEATURE Gemfibrozil_R1 249.1497 15.07 UFLORIDA_MS_RI 3463 C07020 UFLORIDA_FEATURE Gemfibrozil_R2 249.1494 12.67 UFLORIDA_MS_RI 3463 C07020 UFLORIDA_FEATURE Gibberellin A19_R1 361.1630 12.24 UFLORIDA_MS_RI 25200921 C02034 UFLORIDA_FEATURE Gibberellin A19_R2 361.1636 12.89 UFLORIDA_MS_RI 25200921 C02034 UFLORIDA_FEATURE Gibberellin A19_R3 361.1636 13.26 UFLORIDA_MS_RI 25200921 C02034 UFLORIDA_FEATURE Gibberellin A19_R4 361.1659 13.43 UFLORIDA_MS_RI 25200921 C02034 UFLORIDA_FEATURE GLUCONIC ACID 195.0500 0.83 UFLORIDA_MS_RI 10690 C00257 UFLORIDA_FEATURE Glucose 6-phosphate/Fructose 6-phosphate 259.0220 0.71 UFLORIDA_MS_RI C00085 UFLORIDA_FEATURE Glucose/Fructose [M+Cl]- 215.0319 0.77 UFLORIDA_MS_RI C00293/C01496 UFLORIDA_FEATURE Glutamine 145.0608 0.79 UFLORIDA_MS_RI 5961 C00303 UFLORIDA_FEATURE Glutarate_R1 131.0338 0.80 UFLORIDA_MS_RI 743 C00489 UFLORIDA_FEATURE Glutarate_R2 131.0338 6.32 UFLORIDA_MS_RI 743 C00489 UFLORIDA_FEATURE Glutarate_R3 131.0337 5.04 UFLORIDA_MS_RI 743 C00489 UFLORIDA_FEATURE GLUTATHIONE 306.0763 1.70 UFLORIDA_MS_RI 124886 C00051 UFLORIDA_FEATURE GLYCERALDEHYDE 89.0228 1.30 UFLORIDA_MS_RI 751 C02154 UFLORIDA_FEATURE GLYCERATE 105.0180 0.89 UFLORIDA_MS_RI 439194 C00258 UFLORIDA_FEATURE Glycerophosphoglycerol 245.0430 0.78 UFLORIDA_MS_RI 439964 C03274 UFLORIDA_FEATURE GMP_R1 362.0510 2.04 UFLORIDA_MS_RI 6804 C00144 UFLORIDA_FEATURE GMP_R2 362.0510 3.64 UFLORIDA_MS_RI 6804 C00144 UFLORIDA_FEATURE Gossypin 479.0814 14.96 UFLORIDA_MS_RI 5281621 C10051 UFLORIDA_FEATURE Granisetron_R1 311.1866 12.80 UFLORIDA_MS_RI 3510 C07023 UFLORIDA_FEATURE Granisetron_R2 311.1863 11.90 UFLORIDA_MS_RI 3510 C07023 UFLORIDA_FEATURE GUANINE 150.0409 1.68 UFLORIDA_MS_RI 764 C00242 UFLORIDA_FEATURE Guanosine 282.0842 6.38 UFLORIDA_MS_RI 6802 C00387 UFLORIDA_FEATURE Hercynine 197.1173 12.00 UFLORIDA_MS_RI 5459798 C05575 UFLORIDA_FEATURE Histidylleucine 267.1439 12.48 UFLORIDA_MS_RI 189008 C05010 UFLORIDA_FEATURE Hydroiodic acid 126.9037 0.85 UFLORIDA_MS_RI 24841 C05590 UFLORIDA_FEATURE Hydroxymethylphosphonate 110.9840 0.72 UFLORIDA_MS_RI 75795 C06455 UFLORIDA_FEATURE HYPOXANTHINE 135.0300 2.18 UFLORIDA_MS_RI 790 C00262 UFLORIDA_FEATURE Ibutilide 383.2410 13.07 UFLORIDA_MS_RI 60753 C07753 UFLORIDA_FEATURE Imazosulfuron 411.0316 13.89 UFLORIDA_MS_RI 92433 C18443 UFLORIDA_FEATURE INOSINE 5'-PHOSPHATE 347.0395 1.94 UFLORIDA_MS_RI 8582 C00130 UFLORIDA_FEATURE Inosine_R1 267.0734 6.27 UFLORIDA_MS_RI 6021 C00294 UFLORIDA_FEATURE Inosine_R2 267.0724 0.93 UFLORIDA_MS_RI 6021 C00294 UFLORIDA_FEATURE Isosorbide dinitrate 235.0195 7.18 UFLORIDA_MS_RI 6883 C07456 UFLORIDA_FEATURE karalicin_R1 283.1184 8.59 UFLORIDA_MS_RI UFLORIDA_FEATURE karalicin_R2 283.1184 8.77 UFLORIDA_MS_RI UFLORIDA_FEATURE L-2,3-Dihydrodipicolinate 168.0293 10.70 UFLORIDA_MS_RI 5460228 C03340 UFLORIDA_FEATURE Lasiocarpine 410.2221 12.66 UFLORIDA_MS_RI 6321388 C10341 UFLORIDA_FEATURE L-Cladinose_R1 175.0964 7.21 UFLORIDA_MS_RI 5460588 C11917 UFLORIDA_FEATURE L-Cladinose_R2 175.0964 11.23 UFLORIDA_MS_RI 5460588 C11917 UFLORIDA_FEATURE Leupeptin 425.2912 15.88 UFLORIDA_MS_RI 189069 C01591 UFLORIDA_FEATURE L-Homocystine_R1 267.0464 7.74 UFLORIDA_MS_RI 439579 C01817 UFLORIDA_FEATURE L-Homocystine_R2 267.0476 3.04 UFLORIDA_MS_RI 439579 C01817 UFLORIDA_FEATURE Lichenin_R1 161.0444 0.79 UFLORIDA_MS_RI C00478 UFLORIDA_FEATURE Lichenin_R2 161.0444 5.86 UFLORIDA_MS_RI C00478 UFLORIDA_FEATURE L-Tyrosine methyl ester 194.0815 13.45 UFLORIDA_MS_RI 70652 C03404 UFLORIDA_FEATURE (+)-Luguine 334.0754 0.87 UFLORIDA_MS_RI 442317 C09575 UFLORIDA_FEATURE Methyl 2-diazoacetamidohexonate 213.1128 10.39 UFLORIDA_MS_RI 439447 C01223 UFLORIDA_FEATURE Monomethyl sulfate 110.9743 0.89 UFLORIDA_MS_RI 6412 C02704 UFLORIDA_FEATURE MYO-INOSITOL 179.0553 0.79 UFLORIDA_MS_RI 892 C00137 UFLORIDA_FEATURE N-(6-Aminohexanoyl)-6-aminohexanoate 243.1709 8.38 UFLORIDA_MS_RI 5245705 C01255 UFLORIDA_FEATURE N-Acetyl-4-O-acetylneuraminate 350.1096 1.86 UFLORIDA_MS_RI 440197 C04015 UFLORIDA_FEATURE N-ACETYL-D-GLUCOSAMINE 220.0824 0.88 UFLORIDA_MS_RI 439174 C00140 UFLORIDA_FEATURE N-ACETYL-DL-SERINE 146.0447 1.13 UFLORIDA_MS_RI 352294 UFLORIDA_FEATURE N-ACETYL-D-MANNOSAMINE 256.0593 0.85 UFLORIDA_MS_RI 439281 UFLORIDA_FEATURE N-ACETYL-L-ASPARTIC ACID 174.0397 1.54 UFLORIDA_MS_RI 65065 C01042 UFLORIDA_FEATURE N-Acetyl-L-leucine 172.0968 11.38 UFLORIDA_MS_RI 75619 C02710 UFLORIDA_FEATURE N-ACETYLNEURAMINATE 308.0988 0.83 UFLORIDA_MS_RI 439197 C00270 UFLORIDA_FEATURE Nalbuphine_R1 356.1870 16.03 UFLORIDA_MS_RI 5311304 C07251 UFLORIDA_FEATURE Nalbuphine_R2 356.1870 15.59 UFLORIDA_MS_RI 5311304 C07251 UFLORIDA_FEATURE N-Benzoyl-4-methoxyanthranilate 270.0782 11.43 UFLORIDA_MS_RI 9548581 C04208 UFLORIDA_FEATURE Nevirapine 265.1079 14.12 UFLORIDA_MS_RI 4463 C07263 UFLORIDA_FEATURE Nidificene 394.9762 11.50 UFLORIDA_MS_RI 14865953 C17116 UFLORIDA_FEATURE Nifuradene 223.0454 0.81 UFLORIDA_MS_RI 9568055 C19272 UFLORIDA_FEATURE N-METHYL-D-ASPARTIC ACID 146.0447 0.81 UFLORIDA_MS_RI 22880 C12269 UFLORIDA_FEATURE Norethindrone acetate_R1 339.1996 13.72 UFLORIDA_MS_RI 5832 C08152 UFLORIDA_FEATURE Norethindrone acetate_R2 339.1996 14.06 UFLORIDA_MS_RI 5832 C08152 UFLORIDA_FEATURE OROTATE 155.0088 1.25 UFLORIDA_MS_RI 967 C00295 UFLORIDA_FEATURE Oxaloglutarate 203.0180 2.18 UFLORIDA_MS_RI 440718 C05533 UFLORIDA_FEATURE Paeoniflorigenone 317.1009 11.64 UFLORIDA_MS_RI 133475 C17453 UFLORIDA_FEATURE PC(15:0/0:0) 480.3096 14.58 UFLORIDA_MS_RI UFLORIDA_FEATURE PC(15:0/18:2(9Z,12Z)) 742.5365 16.90 UFLORIDA_MS_RI UFLORIDA_FEATURE PC(15:1(9Z)/0:0)_R1 478.2941 13.53 UFLORIDA_MS_RI UFLORIDA_FEATURE PC(15:1(9Z)/0:0)_R2 478.2941 13.18 UFLORIDA_MS_RI UFLORIDA_FEATURE PC(15:1(9Z)/0:0)_R3 478.2944 12.78 UFLORIDA_MS_RI UFLORIDA_FEATURE PC(16:0/5:0(CHO)) 592.3612 13.93 UFLORIDA_MS_RI UFLORIDA_FEATURE PE(18:2(9Z,12Z)/0:0) 476.2787 13.01 UFLORIDA_MS_RI UFLORIDA_FEATURE PE(20:3(8Z,11Z,14Z)/0:0) 502.2932 13.42 UFLORIDA_MS_RI UFLORIDA_FEATURE PG(18:1(9Z)/0:0) 509.2889 13.16 UFLORIDA_MS_RI UFLORIDA_FEATURE Phenazopyridine 212.0921 11.56 UFLORIDA_MS_RI 4756 C07429 UFLORIDA_FEATURE Phenelzine sulfate 233.0583 7.75 UFLORIDA_MS_RI 61100 C07431 UFLORIDA_FEATURE Phenyl acetate 135.0438 10.60 UFLORIDA_MS_RI 31229 C00548 UFLORIDA_FEATURE Phenylpyruvate 163.0390 9.49 UFLORIDA_MS_RI 997 C00166 UFLORIDA_FEATURE Phosphoagmatine 209.0788 9.34 UFLORIDA_MS_RI 72734288 C02726 UFLORIDA_FEATURE Phosphonic acid 80.9734 0.73 UFLORIDA_MS_RI 3084169 C06701 UFLORIDA_FEATURE Phthalate 165.0181 8.33 UFLORIDA_MS_RI 1017 C01606 UFLORIDA_FEATURE Phytuberin_R1 293.1757 12.89 UFLORIDA_MS_RI 442387 C09709 UFLORIDA_FEATURE Phytuberin_R2 293.1757 12.24 UFLORIDA_MS_RI 442387 C09709 UFLORIDA_FEATURE Phytuberin_R3 293.1756 13.27 UFLORIDA_MS_RI 442387 C09709 UFLORIDA_FEATURE Pimelate_R1 159.0652 8.00 UFLORIDA_MS_RI 385 C02656 UFLORIDA_FEATURE Pimelate_R2 159.0653 6.41 UFLORIDA_MS_RI 385 C02656 UFLORIDA_FEATURE Pimelate_R3 159.0652 6.74 UFLORIDA_MS_RI 385 C02656 UFLORIDA_FEATURE Potassium bicarbonate 98.9476 1.02 UFLORIDA_MS_RI 516893 C18606 UFLORIDA_FEATURE Propanoyl phosphate 152.9943 0.80 UFLORIDA_MS_RI 1034 C02876 UFLORIDA_FEATURE Prostaglandin H2 351.2211 14.23 UFLORIDA_MS_RI 445049 C00427 UFLORIDA_FEATURE PS(16:1(9Z)/0:0) 494.2520 12.26 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(17:0/0:0) 510.2827 11.87 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(18:1(9Z)/0:0) 522.2844 13.08 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(19:0/0:0) 538.3160 12.71 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(19:1(9Z)/0:0) 536.2990 12.31 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(20:3(8Z,11Z,14Z)/0:0) 546.2814 13.53 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(20:4(5Z,8Z,11Z,14Z)/0:0) 544.2645 13.07 UFLORIDA_MS_RI UFLORIDA_FEATURE PS(21:0/0:0) 566.3456 13.65 UFLORIDA_MS_RI UFLORIDA_FEATURE Purine mononucleotide 331.0426 11.92 UFLORIDA_MS_RI 444450 C05325 UFLORIDA_FEATURE Pyridoxal 166.0498 2.20 UFLORIDA_MS_RI 1050 C00250 UFLORIDA_FEATURE (R)-2-Hydroxystearate_R1 299.2594 14.44 UFLORIDA_MS_RI 21145040 C03042 UFLORIDA_FEATURE (R)-2-Hydroxystearate_R2 299.2594 14.58 UFLORIDA_MS_RI 21145040 C03042 UFLORIDA_FEATURE Radium-226 225.0165 2.97 UFLORIDA_MS_RI 9877911 C16456 UFLORIDA_FEATURE Rishitin 221.1539 14.12 UFLORIDA_MS_RI 108064 C09715 UFLORIDA_FEATURE (R)-MALATE 133.0129 1.08 UFLORIDA_MS_RI 92824 C00497 UFLORIDA_FEATURE (R)-Mevalonate_R1 147.0649 3.96 UFLORIDA_MS_RI 5288798 C00418 UFLORIDA_FEATURE (R)-Mevalonate_R2 147.0649 5.12 UFLORIDA_MS_RI 5288798 C00418 UFLORIDA_FEATURE (R)-Mevalonate_R3 147.0649 2.88 UFLORIDA_MS_RI 5288798 C00418 UFLORIDA_FEATURE Sakuranin 447.1341 11.28 UFLORIDA_MS_RI 348162 C17391 UFLORIDA_FEATURE Salidroside_R1 299.1134 8.88 UFLORIDA_MS_RI 159278 C06046 UFLORIDA_FEATURE Salidroside_R2 299.1134 8.49 UFLORIDA_MS_RI 159278 C06046 UFLORIDA_FEATURE Salvinorin A 431.1701 12.18 UFLORIDA_MS_RI 128563 C20196 UFLORIDA_FEATURE Scytalone 193.0496 10.89 UFLORIDA_MS_RI 3477029 C00779 UFLORIDA_FEATURE Sebacic acid 201.1123 9.97 UFLORIDA_MS_RI 5192 C08277 UFLORIDA_FEATURE Shikimate_R1 173.0444 6.64 UFLORIDA_MS_RI 8742 C00493 UFLORIDA_FEATURE Shikimate_R2 173.0444 2.03 UFLORIDA_MS_RI 8742 C00493 UFLORIDA_FEATURE (S)-Malate 133.0129 2.36 UFLORIDA_MS_RI 222656 C00149 UFLORIDA_FEATURE sn-Glycero-3-phospho-1-inositol 333.0570 3.05 UFLORIDA_MS_RI 45480545 C01225 UFLORIDA_FEATURE Sodium citrate 292.9865 1.30 UFLORIDA_MS_RI 6224 C13249 UFLORIDA_FEATURE Stipitatate 181.0131 8.56 UFLORIDA_MS_RI 20501 C01853 UFLORIDA_FEATURE Suberic acid_R1 173.0811 8.68 UFLORIDA_MS_RI 10457 C08278 UFLORIDA_FEATURE Suberic acid_R2 173.0811 7.60 UFLORIDA_MS_RI 10457 C08278 UFLORIDA_FEATURE SUCCINATE 117.0180 2.40 UFLORIDA_MS_RI 1110 C00042 UFLORIDA_FEATURE Succinic anhydride 99.0074 11.92 UFLORIDA_MS_RI 7922 C19524 UFLORIDA_FEATURE SUCROSE 341.1083 0.95 UFLORIDA_MS_RI 5988 C00089 UFLORIDA_FEATURE Sulfasalazine 397.0637 6.34 UFLORIDA_MS_RI 5353980 C07316 UFLORIDA_FEATURE Terpendole G 450.2622 12.65 UFLORIDA_MS_RI 10411534 C20586 UFLORIDA_FEATURE Tetraneurin A_R1 321.1317 11.79 UFLORIDA_MS_RI 174868 C09559 UFLORIDA_FEATURE Tetraneurin A_R2 321.1318 11.13 UFLORIDA_MS_RI 174868 C09559 UFLORIDA_FEATURE Threonate 135.0285 2.25 UFLORIDA_MS_RI 5460407 C01620 UFLORIDA_FEATURE Threonine 118.0495 0.79 UFLORIDA_MS_RI 6288 C00188 UFLORIDA_FEATURE Thymyl acetate_R1 191.1067 12.71 UFLORIDA_MS_RI 68252 C09909 UFLORIDA_FEATURE Thymyl acetate_R2 191.1067 12.20 UFLORIDA_MS_RI 68252 C09909 UFLORIDA_FEATURE trans-4-Hydroxycyclohexanecarboxylate_R1 143.0702 8.69 UFLORIDA_MS_RI 19034555 C04404 UFLORIDA_FEATURE trans-4-Hydroxycyclohexanecarboxylate_R2 143.0702 7.72 UFLORIDA_MS_RI 19034555 C04404 UFLORIDA_FEATURE Transfluthrin 369.0052 1.07 UFLORIDA_MS_RI 656612 C13410 UFLORIDA_FEATURE Traumatic acid_R1 227.1283 11.66 UFLORIDA_MS_RI 5283028 C16308 UFLORIDA_FEATURE Traumatic acid_R2 227.1283 10.72 UFLORIDA_MS_RI 5283028 C16308 UFLORIDA_FEATURE Tryptophan-2,3,3-D3 206.1009 7.79 UFLORIDA_MS_RI UFLORIDA_FEATURE UDP-N-acetyl-alpha-D-glucosamine 606.0742 0.96 UFLORIDA_MS_RI 16667373 C00043 UFLORIDA_FEATURE UMP_R1 323.0287 1.28 UFLORIDA_MS_RI 6030 C00105 UFLORIDA_FEATURE UMP_R2 323.0287 2.04 UFLORIDA_MS_RI 6030 C00105 UFLORIDA_FEATURE Undecanedioic acid 215.1284 10.56 UFLORIDA_MS_RI 15816 UFLORIDA_FEATURE URIDINE 243.0622 3.05 UFLORIDA_MS_RI 6029 C00299 UFLORIDA_FEATURE Urocanate 137.0344 3.40 UFLORIDA_MS_RI 1549103 C00785 UFLORIDA_FEATURE Xanthosine 5'-phosphate 363.0315 13.89 UFLORIDA_MS_RI 73323 C00655 UFLORIDA_FEATURE Zingerone_R1 193.0860 12.79 UFLORIDA_MS_RI 31211 C17497 UFLORIDA_FEATURE Zingerone_R2 193.0860 10.55 UFLORIDA_MS_RI 31211 C17497 UFLORIDA_FEATURE METABOLITES_END #END