#METABOLOMICS WORKBENCH amitch_20150903_9037731_mwtab.txt DATATRACK_ID:355 STUDY_ID:ST000240 ANALYSIS_ID:AN000371 PROJECT_ID:PR000193 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Global LC-MS of Ozone Stress in Maize: GLCMS PR:PROJECT_SUMMARY Oxidative stress arising from O3 exposure is reducing potential maize yields by PR:PROJECT_SUMMARY to 10%. Yield losses to O3 are projected to as much as double by mid-century, PR:PROJECT_SUMMARY there is thought to be little potential for adaptation to rising O3 PR:PROJECT_SUMMARY ([O3]) through altered crop management practices. Therefore, the only solution PR:PROJECT_SUMMARY current and future O3-induced yield loss is development of O3 tolerant maize PR:PROJECT_SUMMARY breeding and/or biotechnology. In this project, we will investigate the PR:PROJECT_SUMMARY profiles that underpin O3 sensitivity in maize. PR:INSTITUTE 1201 W. Gregory Dr., Urbana, IL 61801 PR:DEPARTMENT Plant Biology PR:LAST_NAME Ainsworth PR:FIRST_NAME Elizabeth PR:ADDRESS 1201 W. Gregory Dr., Urbana, IL 61801 PR:EMAIL ainswort@illinois.edu PR:PHONE (217) 265-9887 PR:FUNDING_SOURCE Southeastern Center for Integrated Metabolomics (SECIM) pilot and feasibility PR:FUNDING_SOURCE NIH U24 DK097209 #STUDY ST:STUDY_TITLE Global LC-MS of Ozone Stress in Maize: GLCMS ST:STUDY_TYPE ozone treatment ST:STUDY_SUMMARY Global LC-MS of maize leaf samples collected from plants grown at ambient and ST:STUDY_SUMMARY ozone concentrations in replicated field experiment ST:INSTITUTE University of Florida ST:DEPARTMENT Southeastern Center for Integrated Metabolomics (SECIM) ST:LAST_NAME Ainsworth ST:FIRST_NAME Elizabeth ST:ADDRESS - ST:EMAIL ainswort@illinois.edu ST:PHONE - ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Zea mays SU:TAXONOMY_ID 4577 SU:GENOTYPE_STRAIN inbred line B73 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - R10 B73 41021 Ring No:10 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R10 B73 41023 Ring No:10 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R10 B73 41044 Ring No:10 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R13 B73 41321 Ring No:13 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R13 B73 41324 Ring No:13 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R13 B73 41344 Ring No:13 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R14 B73 41421 Ring No:14 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R14 B73 41424 Ring No:14 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R14 B73 41444 Ring No:14 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R1 B73 40104 Ring No:1 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R1 B73 40122 Ring No:1 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R1 B73 40143 Ring No:1 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R2 B73 40204 Ring No:2 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R2 B73 40222 Ring No:2 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R2 B73 40243 Ring No:2 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R5 B73 40520 Ring No:5 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R5 B73 40525 Ring No:5 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R5 B73 40542 Ring No:5 | Treatment:ambient SUBJECT_SAMPLE_FACTORS - R6 B73 40620 Ring No:6 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R6 B73 40625 Ring No:6 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R6 B73 40642 Ring No:6 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R9 B73 40921 Ring No:9 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R9 B73 40923 Ring No:9 | Treatment:ozone SUBJECT_SAMPLE_FACTORS - R9 B73 40944 Ring No:9 | Treatment:ozone #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME Collection_summary_ainsworth.txt #TREATMENT TR:TREATMENT_SUMMARY Maize (inbred line B73) grown at ambient (~40 ppb) and elevated O3 TR:TREATMENT_SUMMARY ([O3]; 100 ppb). TR:TREATMENT_PROTOCOL_FILENAME Treatment_summary_ainsworth.txt #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_sp_01(maize).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 POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples R10 B73 41021 R10 B73 41023 R10 B73 41044 R13 B73 41321 R13 B73 41324 R13 B73 41344 R14 B73 41421 R14 B73 41424 R14 B73 41444 R1 B73 40104 R1 B73 40122 R1 B73 40143 R2 B73 40204 R2 B73 40222 R2 B73 40243 R5 B73 40520 R5 B73 40525 R5 B73 40542 R6 B73 40620 R6 B73 40625 R6 B73 40642 R9 B73 40921 R9 B73 40923 R9 B73 40944 Factors Ring No:10 | Treatment:ambient Ring No:10 | Treatment:ambient Ring No:10 | Treatment:ambient Ring No:13 | Treatment:ozone Ring No:13 | Treatment:ozone Ring No:13 | Treatment:ozone Ring No:14 | Treatment:ambient Ring No:14 | Treatment:ambient Ring No:14 | Treatment:ambient Ring No:1 | Treatment:ambient Ring No:1 | Treatment:ambient Ring No:1 | Treatment:ambient Ring No:2 | Treatment:ozone Ring No:2 | Treatment:ozone Ring No:2 | Treatment:ozone Ring No:5 | Treatment:ambient Ring No:5 | Treatment:ambient Ring No:5 | Treatment:ambient Ring No:6 | Treatment:ozone Ring No:6 | Treatment:ozone Ring No:6 | Treatment:ozone Ring No:9 | Treatment:ozone Ring No:9 | Treatment:ozone Ring No:9 | Treatment:ozone 2-AMINO-2-METHYLPROPANOATE 47400000.0000 46900000.0000 32900000.0000 62600000.0000 11600000.0000 26300000.0000 14000000.0000 48700000.0000 30900000.0000 52900000.0000 38100000.0000 18400000.0000 39100000.0000 43000000.0000 27300000.0000 5600000.0000 11700000.0000 13900000.0000 13700000.0000 18200000.0000 28700000.0000 39600000.0000 7100000.0000 23900000.0000 3-HYDROXYANTHRANILATE 205000.0000 75100.0000 272000.0000 112000.0000 397000.0000 272000.0000 96200.0000 166000.0000 1240000.0000 173000.0000 269000.0000 261000.0000 3090000.0000 329000.0000 59600.0000 541000.0000 53900.0000 632000.0000 122000.0000 105000.0000 890000.0000 296000.0000 95900.0000 109000.0000 4-COUMARATE 201000.0000 277000.0000 313000.0000 710000.0000 197000.0000 231000.0000 292000.0000 580000.0000 342000.0000 680000.0000 395000.0000 167000.0000 602000.0000 289000.0000 332000.0000 296000.0000 176000.0000 195000.0000 235000.0000 240000.0000 353000.0000 750000.0000 224000.0000 556000.0000 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID 245000.0000 183000.0000 566000.0000 1320000.0000 250000.0000 455000.0000 234000.0000 314000.0000 281000.0000 180000.0000 233000.0000 254000.0000 601000.0000 306000.0000 218000.0000 245000.0000 224000.0000 308000.0000 1730000.0000 1010000.0000 308000.0000 374000.0000 413000.0000 699000.0000 4-HYDROXYBENZOATE 166000.0000 193000.0000 259000.0000 162000.0000 138000.0000 240000.0000 165000.0000 152000.0000 165000.0000 131000.0000 165000.0000 307000.0000 285000.0000 180000.0000 260000.0000 201000.0000 192000.0000 256000.0000 374000.0000 381000.0000 242000.0000 153000.0000 242000.0000 201000.0000 4-HYDROXY-L-PROLINE 807000.0000 890000.0000 883000.0000 593000.0000 603000.0000 419000.0000 398000.0000 635000.0000 763000.0000 1090000.0000 981000.0000 443000.0000 635000.0000 543000.0000 386000.0000 553000.0000 517000.0000 697000.0000 738000.0000 584000.0000 610000.0000 556000.0000 565000.0000 599000.0000 4-IMIDAZOLEACETIC ACID 251000.0000 434000.0000 384000.0000 432000.0000 324000.0000 209000.0000 383000.0000 330000.0000 399000.0000 276000.0000 373000.0000 246000.0000 362000.0000 221000.0000 312000.0000 384000.0000 304000.0000 479000.0000 738000.0000 513000.0000 374000.0000 615000.0000 655000.0000 958000.0000 5-METHYLCYTOSINE HYDROCLORIDE 1400000.0000 1450000.0000 1790000.0000 2280000.0000 1420000.0000 1260000.0000 1570000.0000 1390000.0000 1190000.0000 1520000.0000 1400000.0000 1890000.0000 1600000.0000 1490000.0000 1600000.0000 1770000.0000 1660000.0000 1650000.0000 2030000.0000 2330000.0000 1340000.0000 2240000.0000 1650000.0000 2020000.0000 5^-METHYLTHIOADENOSINE 722000.0000 705000.0000 769000.0000 1060000.0000 631000.0000 553000.0000 542000.0000 821000.0000 1190000.0000 862000.0000 927000.0000 781000.0000 676000.0000 654000.0000 720000.0000 473000.0000 461000.0000 828000.0000 536000.0000 637000.0000 852000.0000 706000.0000 576000.0000 788000.0000 5-OXO-L-PROLINE 1530000.0000 1770000.0000 1260000.0000 4650000.0000 4210000.0000 3330000.0000 2250000.0000 4070000.0000 2730000.0000 474000.0000 587000.0000 438000.0000 711000.0000 512000.0000 443000.0000 456000.0000 488000.0000 827000.0000 583000.0000 565000.0000 517000.0000 1700000.0000 2320000.0000 1600000.0000 AGMATINE SULFATE 976000.0000 5940000.0000 3430000.0000 7560000.0000 4040000.0000 3870000.0000 1270000.0000 2280000.0000 13300000.0000 3690000.0000 9080000.0000 7240000.0000 1150000.0000 809000.0000 2320000.0000 1130000.0000 1710000.0000 12100000.0000 1890000.0000 3840000.0000 5280000.0000 7430000.0000 5110000.0000 16400000.0000 ALLANTOIN 48900.0000 3150000.0000 5220000.0000 80400.0000 7670000.0000 0.0000 2130000.0000 3910000.0000 192000.0000 2660000.0000 1890000.0000 29600.0000 64400.0000 3290000.0000 0.0000 65900.0000 5670000.0000 4720000.0000 63000.0000 5660000.0000 81800.0000 53500.0000 0.0000 53400.0000 arginine 40200.0000 217000.0000 381000.0000 180000.0000 134000.0000 475000.0000 203000.0000 231000.0000 420000.0000 424000.0000 397000.0000 185000.0000 210000.0000 143000.0000 300000.0000 244000.0000 134000.0000 500000.0000 279000.0000 362000.0000 499000.0000 270000.0000 9610000.0000 5740000.0000 BETAINE 1420000000.0000 1310000000.0000 1220000000.0000 1310000000.0000 1300000000.0000 1450000000.0000 1050000000.0000 1180000000.0000 1380000000.0000 1210000000.0000 1120000000.0000 1430000000.0000 1350000000.0000 1250000000.0000 1320000000.0000 1070000000.0000 1180000000.0000 1050000000.0000 1190000000.0000 1150000000.0000 1040000000.0000 1040000000.0000 1100000000.0000 984000000.0000 CAFFEATE 652000.0000 1310000.0000 3280000.0000 277000.0000 4500000.0000 3260000.0000 8880000.0000 493000.0000 3310000.0000 324000.0000 273000.0000 3260000.0000 4000000.0000 850000.0000 1200000.0000 5330000.0000 2550000.0000 3450000.0000 22500000.0000 17700000.0000 4550000.0000 938000.0000 11400000.0000 4790000.0000 Caffeine-D3 1850000.0000 1640000.0000 1820000.0000 1870000.0000 1680000.0000 1670000.0000 1710000.0000 1860000.0000 1770000.0000 1590000.0000 1720000.0000 1600000.0000 1650000.0000 1620000.0000 1740000.0000 1530000.0000 1630000.0000 1660000.0000 1550000.0000 1750000.0000 1700000.0000 1980000.0000 1500000.0000 1830000.0000 CITRAMALATE 366000.0000 268000.0000 390000.0000 411000.0000 241000.0000 271000.0000 297000.0000 554000.0000 236000.0000 439000.0000 446000.0000 475000.0000 277000.0000 399000.0000 281000.0000 462000.0000 452000.0000 495000.0000 301000.0000 327000.0000 464000.0000 425000.0000 713000.0000 596000.0000 CITRATE 9870000.0000 5950000.0000 8210000.0000 11600000.0000 4980000.0000 6480000.0000 7130000.0000 7450000.0000 7500000.0000 9160000.0000 13100000.0000 9070000.0000 8790000.0000 5530000.0000 6920000.0000 8360000.0000 7450000.0000 9600000.0000 9890000.0000 10700000.0000 6190000.0000 12200000.0000 6680000.0000 6040000.0000 CITRULLINE 1360000.0000 2080000.0000 2400000.0000 7150000.0000 2490000.0000 7320000.0000 5290000.0000 7520000.0000 3750000.0000 5830000.0000 4220000.0000 1890000.0000 10400000.0000 4670000.0000 4330000.0000 3360000.0000 2600000.0000 2350000.0000 7140000.0000 5130000.0000 5700000.0000 2220000.0000 3960000.0000 2690000.0000 Creatine-D3 722000.0000 770000.0000 736000.0000 845000.0000 614000.0000 665000.0000 629000.0000 679000.0000 719000.0000 720000.0000 740000.0000 647000.0000 687000.0000 661000.0000 656000.0000 600000.0000 679000.0000 674000.0000 728000.0000 652000.0000 721000.0000 840000.0000 688000.0000 816000.0000 CYTOSINE 368000.0000 416000.0000 450000.0000 377000.0000 376000.0000 399000.0000 351000.0000 353000.0000 322000.0000 351000.0000 411000.0000 511000.0000 432000.0000 441000.0000 399000.0000 373000.0000 365000.0000 463000.0000 341000.0000 473000.0000 298000.0000 444000.0000 428000.0000 440000.0000 D-MANNOSAMINE 125000000.0000 162000000.0000 154000000.0000 210000000.0000 101000000.0000 78000000.0000 128000000.0000 180000000.0000 135000000.0000 230000000.0000 221000000.0000 89300000.0000 140000000.0000 126000000.0000 124000000.0000 114000000.0000 152000000.0000 182000000.0000 107000000.0000 106000000.0000 153000000.0000 155000000.0000 77300000.0000 127000000.0000 D-PANTOTHENIC ACID 104000.0000 1090000.0000 1320000.0000 776000.0000 159000.0000 257000.0000 92200.0000 849000.0000 98500.0000 131000.0000 86500.0000 109000.0000 411000.0000 826000.0000 1120000.0000 111000.0000 84100.0000 819000.0000 540000.0000 635000.0000 257000.0000 397000.0000 277000.0000 486000.0000 FERULATE 678000.0000 1190000.0000 1200000.0000 839000.0000 711000.0000 799000.0000 1490000.0000 1290000.0000 1510000.0000 985000.0000 1580000.0000 1010000.0000 1370000.0000 1270000.0000 730000.0000 1220000.0000 835000.0000 1230000.0000 1760000.0000 1590000.0000 1030000.0000 974000.0000 1770000.0000 1100000.0000 GALACTITOL 1420000.0000 2330000.0000 2790000.0000 1900000.0000 2540000.0000 1570000.0000 2050000.0000 3650000.0000 5400000.0000 2690000.0000 3070000.0000 1970000.0000 12000000.0000 1670000.0000 1840000.0000 4600000.0000 2470000.0000 4070000.0000 3070000.0000 1360000.0000 10200000.0000 2350000.0000 2160000.0000 1580000.0000 Glutamine 32400000.0000 44700000.0000 29300000.0000 26900000.0000 13900000.0000 30600000.0000 46100000.0000 73900000.0000 42500000.0000 38300000.0000 41600000.0000 14400000.0000 59200000.0000 33800000.0000 25900000.0000 26300000.0000 19100000.0000 25000000.0000 32100000.0000 28300000.0000 31500000.0000 12700000.0000 15700000.0000 11100000.0000 GUANOSINE 9180000.0000 8750000.0000 8510000.0000 7980000.0000 4340000.0000 7400000.0000 6600000.0000 9430000.0000 7320000.0000 10400000.0000 9800000.0000 7310000.0000 9650000.0000 8760000.0000 8400000.0000 4810000.0000 6280000.0000 5610000.0000 5630000.0000 5430000.0000 6670000.0000 9170000.0000 3100000.0000 7000000.0000 HISTAMINE 149000.0000 190000.0000 443000.0000 273000.0000 188000.0000 141000.0000 310000.0000 307000.0000 159000.0000 85500.0000 237000.0000 114000.0000 119000.0000 71300.0000 59600.0000 188000.0000 146000.0000 312000.0000 129000.0000 149000.0000 243000.0000 278000.0000 269000.0000 799000.0000 HYPOXANTHINE 171000.0000 263000.0000 889000.0000 395000.0000 178000.0000 113000.0000 68500.0000 594000.0000 280000.0000 310000.0000 574000.0000 39200.0000 169000.0000 103000.0000 53400.0000 65700.0000 311000.0000 176000.0000 223000.0000 478000.0000 229000.0000 457000.0000 166000.0000 655000.0000 L-ALANINE 97600000.0000 66700000.0000 59200000.0000 62000000.0000 61900000.0000 84300000.0000 56500000.0000 69800000.0000 72500000.0000 51200000.0000 51700000.0000 41600000.0000 57400000.0000 54500000.0000 39500000.0000 23300000.0000 32200000.0000 30400000.0000 51900000.0000 56900000.0000 48800000.0000 33400000.0000 35700000.0000 29300000.0000 L-ASPARAGINE 1510000.0000 1340000.0000 916000.0000 1520000.0000 716000.0000 1630000.0000 1200000.0000 2980000.0000 1550000.0000 4690000.0000 1730000.0000 598000.0000 1660000.0000 1120000.0000 761000.0000 1060000.0000 648000.0000 928000.0000 1520000.0000 1090000.0000 1030000.0000 687000.0000 560000.0000 597000.0000 L-ASPARTATE 18100000.0000 24700000.0000 22400000.0000 23800000.0000 21400000.0000 22700000.0000 15600000.0000 25700000.0000 17500000.0000 31800000.0000 28900000.0000 19400000.0000 27800000.0000 32000000.0000 29200000.0000 16000000.0000 22800000.0000 22000000.0000 28000000.0000 34200000.0000 27400000.0000 14600000.0000 17100000.0000 16400000.0000 LEUCINE 22800000.0000 21400000.0000 17100000.0000 30800000.0000 21500000.0000 30800000.0000 25100000.0000 21900000.0000 28700000.0000 31000000.0000 18200000.0000 11800000.0000 33600000.0000 13500000.0000 17900000.0000 19700000.0000 11600000.0000 12600000.0000 20700000.0000 19400000.0000 17300000.0000 18800000.0000 13800000.0000 14700000.0000 L-HISTIDINE 2690000.0000 4960000.0000 3970000.0000 4840000.0000 3410000.0000 5910000.0000 5280000.0000 6730000.0000 4660000.0000 5230000.0000 4430000.0000 1430000.0000 7490000.0000 3240000.0000 3340000.0000 3010000.0000 2350000.0000 2720000.0000 4490000.0000 3880000.0000 3300000.0000 2470000.0000 2540000.0000 1880000.0000 L-LYSINE 2630000.0000 2630000.0000 2470000.0000 4290000.0000 2260000.0000 2630000.0000 2470000.0000 2760000.0000 3110000.0000 2600000.0000 1960000.0000 1590000.0000 3590000.0000 1950000.0000 1940000.0000 1460000.0000 1310000.0000 1570000.0000 2100000.0000 2420000.0000 2020000.0000 2800000.0000 1690000.0000 3000000.0000 L-ORNITHINE 703000.0000 530000.0000 514000.0000 800000.0000 1020000.0000 625000.0000 574000.0000 681000.0000 747000.0000 547000.0000 386000.0000 218000.0000 804000.0000 263000.0000 152000.0000 533000.0000 341000.0000 518000.0000 425000.0000 267000.0000 358000.0000 453000.0000 508000.0000 304000.0000 L-SERINE 2030000.0000 4380000.0000 3020000.0000 3560000.0000 2800000.0000 4330000.0000 4100000.0000 4530000.0000 3680000.0000 3270000.0000 3430000.0000 1650000.0000 4770000.0000 3070000.0000 2340000.0000 1410000.0000 1560000.0000 2540000.0000 4270000.0000 3490000.0000 2500000.0000 1620000.0000 1650000.0000 1520000.0000 L-THREONINE 33400000.0000 38800000.0000 24500000.0000 38600000.0000 23400000.0000 35000000.0000 26400000.0000 40800000.0000 35200000.0000 39500000.0000 36800000.0000 21200000.0000 35900000.0000 32000000.0000 28200000.0000 16600000.0000 20300000.0000 20000000.0000 31100000.0000 34200000.0000 25200000.0000 16800000.0000 14800000.0000 14200000.0000 MANNOSE 56800000.0000 74400000.0000 64000000.0000 85000000.0000 55800000.0000 43500000.0000 71400000.0000 85900000.0000 63900000.0000 111000000.0000 98100000.0000 40600000.0000 50000000.0000 53500000.0000 57800000.0000 62600000.0000 71300000.0000 93600000.0000 46300000.0000 46800000.0000 62500000.0000 70400000.0000 46800000.0000 63400000.0000 METHYL BETA-D-GALACTOSIDE 3640000.0000 3480000.0000 3570000.0000 2200000.0000 3010000.0000 2760000.0000 3260000.0000 3490000.0000 4120000.0000 2740000.0000 3790000.0000 3090000.0000 4720000.0000 3470000.0000 2990000.0000 3550000.0000 3730000.0000 4270000.0000 5830000.0000 5800000.0000 5870000.0000 2610000.0000 3020000.0000 2600000.0000 NICOTINAMIDE 10700000.0000 7050000.0000 7990000.0000 3990000.0000 1010000.0000 3930000.0000 1410000.0000 7970000.0000 7470000.0000 6900000.0000 10700000.0000 6970000.0000 3830000.0000 6800000.0000 6510000.0000 1700000.0000 2780000.0000 4620000.0000 2140000.0000 1500000.0000 3790000.0000 2580000.0000 2850000.0000 2320000.0000 NICOTINATE 17600000.0000 16800000.0000 14600000.0000 29700000.0000 4900000.0000 11100000.0000 7410000.0000 19400000.0000 11900000.0000 18200000.0000 18100000.0000 10600000.0000 13500000.0000 16200000.0000 12300000.0000 2700000.0000 5850000.0000 7770000.0000 7590000.0000 6450000.0000 9470000.0000 10000000.0000 4140000.0000 7290000.0000 N-METHYL-D-ASPARTIC ACID 243000000.0000 305000000.0000 281000000.0000 259000000.0000 208000000.0000 224000000.0000 199000000.0000 250000000.0000 232000000.0000 271000000.0000 277000000.0000 190000000.0000 254000000.0000 244000000.0000 206000000.0000 142000000.0000 184000000.0000 172000000.0000 187000000.0000 229000000.0000 213000000.0000 156000000.0000 142000000.0000 145000000.0000 Phenylalanine 49500000.0000 39700000.0000 35900000.0000 71400000.0000 41800000.0000 50800000.0000 48800000.0000 41200000.0000 60700000.0000 59300000.0000 38500000.0000 26200000.0000 53200000.0000 23400000.0000 33400000.0000 49800000.0000 27300000.0000 28400000.0000 29900000.0000 35000000.0000 33300000.0000 54000000.0000 29200000.0000 45000000.0000 PHENYLETHANOLAMINE 4810000.0000 5340000.0000 7040000.0000 6260000.0000 5660000.0000 4520000.0000 8200000.0000 4210000.0000 7330000.0000 5790000.0000 6510000.0000 5250000.0000 15200000.0000 2830000.0000 6820000.0000 4830000.0000 3870000.0000 6540000.0000 12100000.0000 12400000.0000 5450000.0000 9100000.0000 6910000.0000 7060000.0000 PHOSPHOCHOLINE 2830000.0000 2560000.0000 2670000.0000 969000.0000 6400000.0000 3060000.0000 2260000.0000 2920000.0000 2020000.0000 1000000.0000 1710000.0000 3720000.0000 4690000.0000 7120000.0000 2610000.0000 3200000.0000 3940000.0000 2060000.0000 5450000.0000 5000000.0000 4600000.0000 3140000.0000 6950000.0000 7890000.0000 Proline 25600000.0000 15500000.0000 19500000.0000 27900000.0000 14400000.0000 16900000.0000 10800000.0000 18400000.0000 17700000.0000 12200000.0000 13500000.0000 12800000.0000 14100000.0000 10100000.0000 10100000.0000 5200000.0000 7120000.0000 7660000.0000 12200000.0000 13000000.0000 10900000.0000 16400000.0000 11300000.0000 18700000.0000 PUTRESCINE 11000000.0000 13400000.0000 12700000.0000 6840000.0000 9580000.0000 18800000.0000 33100000.0000 29500000.0000 13100000.0000 25900000.0000 28600000.0000 9640000.0000 17000000.0000 12700000.0000 22700000.0000 26700000.0000 17300000.0000 26000000.0000 15100000.0000 14800000.0000 24200000.0000 4590000.0000 16000000.0000 6900000.0000 QUINATE 1860000.0000 2040000.0000 2280000.0000 2410000.0000 2370000.0000 2270000.0000 2260000.0000 2850000.0000 2110000.0000 2250000.0000 1720000.0000 2330000.0000 2260000.0000 2320000.0000 2160000.0000 3070000.0000 2530000.0000 2510000.0000 2090000.0000 1760000.0000 2590000.0000 3080000.0000 2570000.0000 2510000.0000 RIBOFLAVIN 984000.0000 889000.0000 987000.0000 1350000.0000 750000.0000 1000000.0000 755000.0000 1120000.0000 824000.0000 1070000.0000 913000.0000 1090000.0000 1030000.0000 1080000.0000 1040000.0000 694000.0000 833000.0000 844000.0000 1060000.0000 1060000.0000 884000.0000 1070000.0000 777000.0000 874000.0000 (R)-MALATE 12100000.0000 6140000.0000 7130000.0000 14100000.0000 8180000.0000 8530000.0000 10100000.0000 8350000.0000 8090000.0000 15500000.0000 13700000.0000 12200000.0000 11500000.0000 9010000.0000 11200000.0000 12900000.0000 12200000.0000 12800000.0000 12600000.0000 16500000.0000 11400000.0000 17900000.0000 12200000.0000 12100000.0000 SUCROSE 13600000.0000 21000000.0000 20200000.0000 8360000.0000 21200000.0000 22500000.0000 27600000.0000 19600000.0000 21600000.0000 17500000.0000 18200000.0000 15300000.0000 22400000.0000 20300000.0000 19000000.0000 27600000.0000 24600000.0000 24400000.0000 21200000.0000 19400000.0000 24500000.0000 15300000.0000 22900000.0000 16500000.0000 Tryptophan 16800000.0000 27100000.0000 26200000.0000 26100000.0000 27300000.0000 36900000.0000 39700000.0000 21200000.0000 33700000.0000 40100000.0000 32100000.0000 13000000.0000 47200000.0000 15300000.0000 37200000.0000 32200000.0000 21200000.0000 24800000.0000 42400000.0000 28700000.0000 23500000.0000 15700000.0000 23300000.0000 12700000.0000 Tryptophan-2_3_3-D3 11500000.0000 12800000.0000 13200000.0000 12900000.0000 11200000.0000 12000000.0000 12300000.0000 11400000.0000 11200000.0000 12300000.0000 12800000.0000 11400000.0000 12500000.0000 11500000.0000 12800000.0000 11500000.0000 12300000.0000 12500000.0000 12200000.0000 13000000.0000 13000000.0000 12800000.0000 11600000.0000 12900000.0000 Tryptophan-NH3 5290000.0000 8540000.0000 7950000.0000 7790000.0000 8590000.0000 12100000.0000 12500000.0000 6360000.0000 10400000.0000 12200000.0000 9780000.0000 3940000.0000 15200000.0000 4850000.0000 11700000.0000 10100000.0000 6550000.0000 7760000.0000 13400000.0000 9080000.0000 7360000.0000 4840000.0000 7420000.0000 3900000.0000 URATE 148000.0000 134000.0000 600000.0000 74700.0000 189000.0000 81200.0000 168000.0000 158000.0000 173000.0000 77900.0000 254000.0000 99700.0000 96000.0000 156000.0000 72200.0000 56300.0000 182000.0000 183000.0000 104000.0000 540000.0000 310000.0000 262000.0000 97800.0000 142000.0000 5-METHYLTHIOADENOSINE 7.22E+05 7.05E+05 7.69E+05 1.06E+06 6.31E+05 5.53E+05 5.42E+05 8.21E+05 1.19E+06 8.62E+05 9.27E+05 7.81E+05 6.76E+05 6.54E+05 7.20E+05 4.73E+05 4.61E+05 8.28E+05 5.36E+05 6.37E+05 8.52E+05 7.06E+05 5.76E+05 7.88E+05 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 2-AMINO-2-METHYLPROPANOATE 104.0714 0.86 UFLORIDA_MS_RI 6119 UFLORIDA_FEATURE 3-HYDROXYANTHRANILATE 154.0500 6.30 UFLORIDA_MS_RI 86 UFLORIDA_FEATURE 4-COUMARATE 8.28 UFLORIDA_MS_RI 637542 UFLORIDA_FEATURE 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID 190.0499 7.07 UFLORIDA_MS_RI 3845 UFLORIDA_FEATURE 4-HYDROXYBENZOATE 7.37 UFLORIDA_MS_RI 135 UFLORIDA_FEATURE 4-HYDROXY-L-PROLINE 132.0657 0.80 UFLORIDA_MS_RI 69248 UFLORIDA_FEATURE 4-IMIDAZOLEACETIC ACID 127.0504 1.11 UFLORIDA_MS_RI 96215 UFLORIDA_FEATURE 5-METHYLCYTOSINE HYDROCLORIDE 1.14 UFLORIDA_MS_RI 65040 UFLORIDA_FEATURE 5'-METHYLTHIOADENOSINE 298.0970 6.75 UFLORIDA_MS_RI 439176 UFLORIDA_FEATURE 5-OXO-L-PROLINE 1.9 UFLORIDA_MS_RI 7405 UFLORIDA_FEATURE AGMATINE SULFATE 131.1294 0.78 UFLORIDA_MS_RI 199 UFLORIDA_FEATURE ALLANTOIN 0.80 UFLORIDA_MS_RI 204 UFLORIDA_FEATURE arginine 175.119 UFLORIDA_FEATURE BETAINE 118.0867 0.86 UFLORIDA_MS_RI 247 UFLORIDA_FEATURE CAFFEATE 181.0497 7.73 UFLORIDA_MS_RI 1549111 UFLORIDA_FEATURE Caffeine-D3 6.74 UFLORIDA_MS_RI 13001298 UFLORIDA_FEATURE CITRAMALATE 2.23 UFLORIDA_MS_RI 1081 UFLORIDA_FEATURE CITRATE 1.92 UFLORIDA_MS_RI 311 UFLORIDA_FEATURE CITRULLINE 0.84 UFLORIDA_MS_RI 9750 UFLORIDA_FEATURE Creatine-D3 0.95 UFLORIDA_MS_RI UFLORIDA_FEATURE CYTOSINE 0.81 UFLORIDA_MS_RI 597 UFLORIDA_FEATURE D-MANNOSAMINE 180.0867 0.81 UFLORIDA_MS_RI 440049 UFLORIDA_FEATURE D-PANTOTHENIC ACID 5.94 UFLORIDA_MS_RI 6613 UFLORIDA_FEATURE FERULATE 195.0652 8.43 UFLORIDA_MS_RI 445858 UFLORIDA_FEATURE GALACTITOL 205.0684 0.79 UFLORIDA_MS_RI 11850 UFLORIDA_FEATURE Glutamine 0.79 UFLORIDA_MS_RI 5961 UFLORIDA_FEATURE GUANOSINE 284.0989 6.01 UFLORIDA_MS_RI 6802 UFLORIDA_FEATURE HISTAMINE 112.0874 0.75 UFLORIDA_MS_RI 774 UFLORIDA_FEATURE HYPOXANTHINE 2.05 UFLORIDA_MS_RI 790 UFLORIDA_FEATURE L-ALANINE 90.0557 0.78 UFLORIDA_MS_RI 5950 UFLORIDA_FEATURE L-ASPARAGINE 0.79 UFLORIDA_MS_RI 6267 UFLORIDA_FEATURE L-ASPARTATE 0.79 UFLORIDA_MS_RI 5960 UFLORIDA_FEATURE LEUCINE 2.6 UFLORIDA_MS_RI 857 UFLORIDA_FEATURE L-HISTIDINE 0.78 UFLORIDA_MS_RI 6274 UFLORIDA_FEATURE L-LYSINE 0.68 UFLORIDA_MS_RI 5962 UFLORIDA_FEATURE L-ORNITHINE 0.68 UFLORIDA_MS_RI 6262 UFLORIDA_FEATURE L-SERINE 0.79 UFLORIDA_MS_RI 5951 UFLORIDA_FEATURE L-THREONINE 0.8 UFLORIDA_MS_RI 6288 UFLORIDA_FEATURE MANNOSE 0.77 UFLORIDA_MS_RI 18950 UFLORIDA_FEATURE METHYL BETA-D-GALACTOSIDE 1.00 UFLORIDA_MS_RI 94214 UFLORIDA_FEATURE NICOTINAMIDE 1.75 UFLORIDA_MS_RI 936 UFLORIDA_FEATURE NICOTINATE 1.57 UFLORIDA_MS_RI 938 UFLORIDA_FEATURE N-METHYL-D-ASPARTIC ACID 0.84 UFLORIDA_MS_RI 22880 UFLORIDA_FEATURE Phenylalanine 5.57 UFLORIDA_MS_RI 6140 UFLORIDA_FEATURE PHENYLETHANOLAMINE 138.0915 5.20 UFLORIDA_MS_RI 1000 UFLORIDA_FEATURE PHOSPHOCHOLINE 0.8 UFLORIDA_MS_RI 1014 UFLORIDA_FEATURE Proline 0.92 UFLORIDA_MS_RI 614 UFLORIDA_FEATURE PUTRESCINE 0.67 UFLORIDA_MS_RI 1045 UFLORIDA_FEATURE QUINATE 193.0708 0.85 UFLORIDA_MS_RI 6508 UFLORIDA_FEATURE RIBOFLAVIN 377.1457 7.30 UFLORIDA_MS_RI 493570 UFLORIDA_FEATURE (R)-MALATE 1.13 UFLORIDA_MS_RI 92824 UFLORIDA_FEATURE SUCROSE 365.1055 0.92 UFLORIDA_MS_RI 5988 UFLORIDA_FEATURE Tryptophan 6.45 UFLORIDA_MS_RI 6305 UFLORIDA_FEATURE Tryptophan-2,3,3-D3 6.44 UFLORIDA_MS_RI UFLORIDA_FEATURE Tryptophan-NH3 6.45 UFLORIDA_MS_RI UFLORIDA_FEATURE URATE 1.86 UFLORIDA_MS_RI 1175 UFLORIDA_FEATURE 5^-METHYLTHIOADENOSINE Tryptophan-2_3_3-D3 5-METHYLTHIOADENOSINE 298.097 6.75 439176 METABOLITES_END #END