#METABOLOMICS WORKBENCH nemkovt_20161205_123542 DATATRACK_ID:787 STUDY_ID:ST000510 ANALYSIS_ID:AN000783 PROJECT_ID:PR000382 VERSION 1 CREATED_ON December 6, 2016, 7:37 am #PROJECT PR:PROJECT_TITLE Metabolic changes to maternal mouse liver tissue during and post-pregnancy. PR:PROJECT_SUMMARY Assessing metabolic changes to maternal rat liver tissue during and PR:PROJECT_SUMMARY post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without PR:PROJECT_SUMMARY pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4, PR:PROJECT_SUMMARY P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2, PR:PROJECT_SUMMARY I4, I6, I8, I10) and 4-weeks regression after preganancy (R4). PR:INSTITUTE University of Colorado, Denver PR:LAST_NAME Nemkov PR:FIRST_NAME Travis PR:ADDRESS 12801 E 17th Avenue Mail stop 8101 PR:EMAIL travis.nemkov@ucdenver.edu PR:PHONE 3037245798 #STUDY ST:STUDY_TITLE Assessing metabolic changes to maternal rat liver tissue during and ST:STUDY_TITLE post-pregnancy (part II) ST:STUDY_SUMMARY Assessing metabolic changes to maternal rat liver tissue during and ST:STUDY_SUMMARY post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without ST:STUDY_SUMMARY pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4, ST:STUDY_SUMMARY P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2, ST:STUDY_SUMMARY I4, I6, I8, I10) and 4-weeks regression after preganancy (R4). ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Nemkov ST:FIRST_NAME Travis ST:ADDRESS 12801 E 17th Avenue Mail Stop 8101 ST:EMAIL travis.nemkov@ucdenver.edu ST:PHONE 3037245798 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - NP_220 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_221 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_222 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_225 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_226 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_227 time_point:NP SUBJECT_SAMPLE_FACTORS - LD10_200 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_204 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_213 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_236 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_237 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_240 time_point:LD10 SUBJECT_SAMPLE_FACTORS - I2_17 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_31 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_34 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_39 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_224 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_229 time_point:I2 SUBJECT_SAMPLE_FACTORS - I4_13 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_15 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_18 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_202 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_211 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_215 time_point:I4 SUBJECT_SAMPLE_FACTORS - I6_201 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_209 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_216 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_218 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_230 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_232 time_point:I6 SUBJECT_SAMPLE_FACTORS - I8_14 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_98b time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_99b time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_101b time_point:I8 SUBJECT_SAMPLE_FACTORS - R4_203 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_214 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_232 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_239 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_243 time_point:R4 #COLLECTION CO:COLLECTION_SUMMARY tissue was harvested, flash frozen in LiN2, milled with LiN2, and weighed on dry CO:COLLECTION_SUMMARY ice for metabolomics analysis #TREATMENT TR:TREATMENT_SUMMARY Tissues were harvested at the appropriate time point during or post-pregnancy #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen and milled liver tissue was suspended to 10 mg/ml in an extraction SP:SAMPLEPREP_SUMMARY solution containing methanol/acetonitrile/water at a ratio of 5:3:2 (v/v/v). SP:SAMPLEPREP_SUMMARY Suspensions were vortexed at 4C for 30 minutes and centrifuged at 10,000 g for SP:SAMPLEPREP_SUMMARY 10 minutes, 4C. Supernatants were isolated and analyzed by LC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Kinetex C18-XB #ANALYSIS AN:ANALYSIS_TYPE MS #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 arbitrary units MS_METABOLITE_DATA_START Samples NP_220 NP_221 NP_222 NP_225 NP_226 NP_227 LD10_200 LD10_204 LD10_213 LD10_236 LD10_237 LD10_240 I2_17 I2_31 I2_34 I2_39 I2_224 I2_229 I4_13 I4_15 I4_18 I4_202 I4_211 I4_215 I6_201 I6_209 I6_216 I6_218 I6_230 I6_232 I8_14 I8_98b I8_99b I8_101b R4_203 R4_214 R4_232 R4_239 R4_243 Factors time_point:NP time_point:NP time_point:NP time_point:NP time_point:NP time_point:NP time_point:LD10 time_point:LD10 time_point:LD10 time_point:LD10 time_point:LD10 time_point:LD10 time_point:I2 time_point:I2 time_point:I2 time_point:I2 time_point:I2 time_point:I2 time_point:I4 time_point:I4 time_point:I4 time_point:I4 time_point:I4 time_point:I4 time_point:I6 time_point:I6 time_point:I6 time_point:I6 time_point:I6 time_point:I6 time_point:I8 time_point:I8 time_point:I8 time_point:I8 time_point:R4 time_point:R4 time_point:R4 time_point:R4 time_point:R4 AMP 2050000.00 15600000.00 25300000.00 2900000.00 28700000.00 19200000.00 21200000.00 25100000.00 11400000.00 30500000.00 20000000.00 20000000.00 20200000.00 21400000.00 14300000.00 17700000.00 15500000.00 15500000.00 16100000.00 12600000.00 24800000.00 21000000.00 20700000.00 25700000.00 20800000.00 18400000.00 14800000.00 5950000.00 15800000.00 26700000.00 25300000.00 23500000.00 18400000.00 31500000.00 32900000.00 18300000.00 13800000.00 26200000.00 22300000.00 4-Pyridoxate 61300.00 57300.00 101000.00 6160.00 116000.00 160000.00 249000.00 223000.00 151000.00 446000.00 103000.00 103000.00 82700.00 52800.00 52900.00 70700.00 67200.00 67200.00 25700.00 46600.00 75100.00 84600.00 152000.00 80700.00 97500.00 80000.00 66700.00 22000.00 54400.00 87100.00 83400.00 104000.00 71300.00 129000.00 88500.00 92000.00 30200.00 127000.00 42000.00 Diphosphate 124000.00 9800000.00 12100000.00 309000.00 14500000.00 8250000.00 15800000.00 17400000.00 4880000.00 27900000.00 19400000.00 19400000.00 17300000.00 7540000.00 9250000.00 13500000.00 14000000.00 14000000.00 10200000.00 8520000.00 6530000.00 16400000.00 21300000.00 20100000.00 13500000.00 10200000.00 6750000.00 1390000.00 6890000.00 16300000.00 14400000.00 19500000.00 12600000.00 25600000.00 17300000.00 12800000.00 5830000.00 15100000.00 8920000.00 D-Glucose 8040000.00 25200000.00 23900000.00 11200000.00 27500000.00 28500000.00 34500000.00 32500000.00 25100000.00 38100000.00 24900000.00 24900000.00 29800000.00 21600000.00 19500000.00 25800000.00 19700000.00 19700000.00 26200000.00 26000000.00 28200000.00 24500000.00 33300000.00 33900000.00 34100000.00 33100000.00 25800000.00 17200000.00 23100000.00 29000000.00 25700000.00 31500000.00 24900000.00 31300000.00 24400000.00 22700000.00 21500000.00 28100000.00 23200000.00 D-Glucose 6-phosphate 1040000.00 9900000.00 10700000.00 2290000.00 20600000.00 10300000.00 19500000.00 20900000.00 10300000.00 31400000.00 20300000.00 20300000.00 22300000.00 11300000.00 16100000.00 19900000.00 21900000.00 21900000.00 17000000.00 16900000.00 29200000.00 18000000.00 31200000.00 20700000.00 21900000.00 26300000.00 14300000.00 5140000.00 13800000.00 25800000.00 28500000.00 23100000.00 19700000.00 35400000.00 26200000.00 14600000.00 11400000.00 24000000.00 21100000.00 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 219000.00 750000.00 909000.00 220000.00 777000.00 384000.00 906000.00 590000.00 715000.00 916000.00 590000.00 590000.00 841000.00 387000.00 668000.00 659000.00 704000.00 704000.00 424000.00 351000.00 799000.00 606000.00 930000.00 555000.00 887000.00 1090000.00 729000.00 265000.00 546000.00 749000.00 1050000.00 1470000.00 1180000.00 921000.00 1080000.00 1160000.00 374000.00 1010000.00 769000.00 2/3-Phospho-D-glycerate 39200.00 103000.00 270000.00 29600.00 228000.00 184000.00 376000.00 324000.00 58900.00 656000.00 256000.00 256000.00 149000.00 187000.00 118000.00 122000.00 110000.00 110000.00 287000.00 192000.00 120000.00 218000.00 221000.00 197000.00 352000.00 274000.00 274000.00 64100.00 141000.00 242000.00 295000.00 168000.00 162000.00 438000.00 616000.00 77900.00 204000.00 540000.00 309000.00 Pyruvate 1370000.00 1820000.00 1930000.00 1460000.00 1860000.00 2100000.00 2220000.00 2240000.00 1780000.00 2240000.00 1860000.00 1860000.00 2050000.00 1770000.00 1680000.00 1860000.00 1470000.00 1470000.00 1790000.00 1910000.00 1890000.00 2030000.00 2190000.00 2230000.00 2230000.00 2380000.00 1730000.00 1580000.00 1610000.00 1970000.00 1670000.00 2070000.00 1510000.00 1830000.00 1830000.00 1570000.00 1700000.00 1940000.00 1720000.00 Lactate 9200000.00 49400000.00 63200000.00 12000000.00 62200000.00 59700000.00 73100000.00 73800000.00 47700000.00 86000000.00 59300000.00 59300000.00 60800000.00 41900000.00 42800000.00 47900000.00 41600000.00 41600000.00 41300000.00 39100000.00 38800000.00 45300000.00 58200000.00 58900000.00 52700000.00 58900000.00 45500000.00 21700000.00 41400000.00 55800000.00 54200000.00 55300000.00 60800000.00 61200000.00 75700000.00 48900000.00 43700000.00 79800000.00 51700000.00 Maltose 96000.00 758000.00 206000.00 148000.00 603000.00 947000.00 1540000.00 1440000.00 1540000.00 1230000.00 755000.00 755000.00 1080000.00 139000.00 536000.00 734000.00 597000.00 597000.00 571000.00 595000.00 18900.00 695000.00 964000.00 816000.00 1530000.00 1240000.00 680000.00 539000.00 693000.00 1090000.00 894000.00 1290000.00 1110000.00 1090000.00 940000.00 972000.00 639000.00 873000.00 674000.00 Maltotriose 2720.00 134000.00 36200.00 36900.00 133000.00 148000.00 231000.00 236000.00 238000.00 209000.00 147000.00 147000.00 149000.00 16100.00 88600.00 117000.00 91000.00 91000.00 67700.00 103000.00 0.00 134000.00 165000.00 169000.00 263000.00 298000.00 143000.00 79400.00 109000.00 265000.00 151000.00 245000.00 220000.00 203000.00 182000.00 210000.00 145000.00 182000.00 146000.00 Mannitol 99300.00 167000.00 145000.00 86700.00 158000.00 179000.00 207000.00 188000.00 206000.00 266000.00 152000.00 152000.00 224000.00 95900.00 85800.00 163000.00 142000.00 142000.00 224000.00 191000.00 227000.00 152000.00 230000.00 279000.00 264000.00 801000.00 221000.00 215000.00 190000.00 182000.00 163000.00 228000.00 162000.00 154000.00 141000.00 188000.00 139000.00 192000.00 157000.00 D-Ribose 168000.00 548000.00 600000.00 256000.00 596000.00 656000.00 735000.00 783000.00 591000.00 1140000.00 591000.00 591000.00 704000.00 513000.00 398000.00 598000.00 433000.00 433000.00 644000.00 613000.00 661000.00 592000.00 796000.00 824000.00 844000.00 714000.00 566000.00 349000.00 515000.00 718000.00 579000.00 805000.00 524000.00 755000.00 666000.00 546000.00 501000.00 675000.00 481000.00 D-Rhamnose 63500.00 70500.00 115000.00 45400.00 106000.00 155000.00 219000.00 187000.00 137000.00 319000.00 38000.00 38000.00 43200.00 32900.00 19300.00 55100.00 37900.00 37900.00 38900.00 37300.00 57600.00 33800.00 85400.00 24100.00 58100.00 65800.00 62800.00 46500.00 72100.00 69900.00 125000.00 55800.00 100000.00 84700.00 116000.00 75900.00 58200.00 105000.00 61800.00 Citrate 441000.00 1250000.00 971000.00 380000.00 1430000.00 1890000.00 1430000.00 2560000.00 1420000.00 1880000.00 1540000.00 1540000.00 1570000.00 1060000.00 1520000.00 1550000.00 1280000.00 1280000.00 1260000.00 983000.00 899000.00 1840000.00 1490000.00 1640000.00 1770000.00 1540000.00 989000.00 832000.00 1380000.00 1540000.00 1140000.00 1570000.00 1510000.00 1220000.00 1440000.00 922000.00 820000.00 1030000.00 1210000.00 2-Oxoglutarate 31100.00 127000.00 149000.00 40200.00 144000.00 94700.00 163000.00 128000.00 127000.00 204000.00 152000.00 152000.00 156000.00 124000.00 122000.00 122000.00 148000.00 148000.00 124000.00 138000.00 156000.00 169000.00 158000.00 154000.00 138000.00 91900.00 100000.00 54800.00 98300.00 139000.00 111000.00 102000.00 107000.00 168000.00 108000.00 106000.00 88800.00 144000.00 109000.00 Succinate 321000.00 345000.00 667000.00 257000.00 550000.00 511000.00 554000.00 785000.00 578000.00 478000.00 205000.00 205000.00 383000.00 296000.00 334000.00 242000.00 213000.00 213000.00 264000.00 152000.00 7170000.00 239000.00 476000.00 461000.00 328000.00 526000.00 1050000.00 399000.00 255000.00 199000.00 211000.00 178000.00 417000.00 274000.00 413000.00 175000.00 223000.00 321000.00 222000.00 Fumarate 96900.00 981000.00 2000000.00 170000.00 1370000.00 919000.00 1980000.00 1630000.00 1000000.00 2760000.00 1660000.00 1660000.00 1300000.00 1120000.00 833000.00 1030000.00 1170000.00 1170000.00 967000.00 978000.00 1400000.00 1580000.00 2330000.00 1910000.00 1660000.00 1500000.00 920000.00 361000.00 846000.00 1280000.00 1350000.00 1300000.00 1160000.00 2360000.00 1390000.00 1200000.00 549000.00 1690000.00 1040000.00 Malate 386000.00 6060000.00 17400000.00 638000.00 9060000.00 2930000.00 16700000.00 10200000.00 7910000.00 27600000.00 4520000.00 4520000.00 4680000.00 6420000.00 3180000.00 3400000.00 3850000.00 3850000.00 4370000.00 2410000.00 5590000.00 5240000.00 12800000.00 9410000.00 11600000.00 12200000.00 9240000.00 1970000.00 5230000.00 8260000.00 8690000.00 5360000.00 7280000.00 14200000.00 13700000.00 12100000.00 2300000.00 12000000.00 4900000.00 Oxaloacetate 45100.00 214000.00 277000.00 68800.00 268000.00 231000.00 299000.00 290000.00 199000.00 384000.00 256000.00 256000.00 269000.00 191000.00 213000.00 244000.00 211000.00 211000.00 211000.00 188000.00 268000.00 259000.00 276000.00 245000.00 273000.00 262000.00 194000.00 109000.00 201000.00 290000.00 268000.00 249000.00 263000.00 338000.00 276000.00 190000.00 182000.00 266000.00 221000.00 6-Phospho-D-gluconate 26800.00 120000.00 137000.00 22600.00 276000.00 277000.00 462000.00 384000.00 53800.00 1060000.00 291000.00 291000.00 232000.00 230000.00 329000.00 171000.00 404000.00 404000.00 359000.00 350000.00 230000.00 402000.00 407000.00 350000.00 500000.00 415000.00 329000.00 50900.00 243000.00 483000.00 824000.00 705000.00 387000.00 977000.00 745000.00 157000.00 170000.00 692000.00 368000.00 D-Glucono-1-5-lactone 6-phosphate 3620.00 70600.00 98500.00 19700.00 170000.00 96400.00 187000.00 214000.00 82000.00 270000.00 170000.00 170000.00 186000.00 91300.00 142000.00 171000.00 175000.00 175000.00 136000.00 124000.00 262000.00 158000.00 295000.00 151000.00 201000.00 217000.00 119000.00 38800.00 100000.00 230000.00 246000.00 200000.00 167000.00 314000.00 231000.00 117000.00 99100.00 205000.00 189000.00 D-Erythrose 4-phosphate 4480.00 84300.00 87200.00 14900.00 164000.00 82400.00 120000.00 142000.00 66500.00 183000.00 156000.00 156000.00 154000.00 88200.00 106000.00 131000.00 156000.00 156000.00 102000.00 110000.00 175000.00 115000.00 232000.00 107000.00 154000.00 172000.00 113000.00 35200.00 103000.00 182000.00 210000.00 164000.00 145000.00 264000.00 174000.00 100000.00 88700.00 166000.00 158000.00 Sedoheptulose 7-phosphate 407000.00 1990000.00 3660000.00 522000.00 4270000.00 3180000.00 3610000.00 5420000.00 1260000.00 8260000.00 6660000.00 6660000.00 4420000.00 5290000.00 3550000.00 4480000.00 4850000.00 4850000.00 4540000.00 5920000.00 8130000.00 5350000.00 7470000.00 5570000.00 4990000.00 3900000.00 2760000.00 1370000.00 2740000.00 6830000.00 5850000.00 3950000.00 2780000.00 10800000.00 5220000.00 1440000.00 3690000.00 5330000.00 3890000.00 Pentose phosphates (isobars) 350000.00 7640000.00 6980000.00 732000.00 9100000.00 5770000.00 10600000.00 9790000.00 5000000.00 15900000.00 11000000.00 11000000.00 10000000.00 5050000.00 7190000.00 8350000.00 8580000.00 8580000.00 7890000.00 7490000.00 4420000.00 11000000.00 13400000.00 10200000.00 9710000.00 9840000.00 5170000.00 1610000.00 4550000.00 8740000.00 9390000.00 10600000.00 7590000.00 13000000.00 10100000.00 6230000.00 4920000.00 9580000.00 7240000.00 Dehydroascorbate 257000.00 1440000.00 1770000.00 415000.00 1740000.00 1380000.00 2000000.00 1890000.00 1100000.00 2580000.00 2100000.00 2100000.00 2030000.00 1400000.00 1490000.00 1560000.00 1600000.00 1600000.00 1510000.00 1540000.00 1780000.00 2130000.00 2530000.00 2300000.00 1820000.00 1430000.00 972000.00 732000.00 1100000.00 1690000.00 1490000.00 1870000.00 1450000.00 2330000.00 1640000.00 1290000.00 1030000.00 1860000.00 1300000.00 D-O-Phosphoserine 231000.00 63400.00 58700.00 200000.00 48200.00 71200.00 45600.00 44600.00 94500.00 11500.00 34500.00 34500.00 18000.00 83100.00 83100.00 44000.00 26700.00 26700.00 61000.00 68400.00 73300.00 42400.00 21200.00 20000.00 26200.00 65900.00 46900.00 137000.00 76200.00 56000.00 35000.00 37000.00 26300.00 5880.00 28700.00 16200.00 99900.00 33000.00 53100.00 Urate 860000.00 709000.00 3840000.00 658000.00 560000.00 511000.00 290000.00 229000.00 182000.00 273000.00 276000.00 276000.00 532000.00 2020000.00 435000.00 466000.00 206000.00 206000.00 2760000.00 716000.00 11400000.00 1000000.00 867000.00 1650000.00 3330000.00 1240000.00 1330000.00 1400000.00 710000.00 491000.00 443000.00 205000.00 458000.00 802000.00 2150000.00 260000.00 1370000.00 2710000.00 803000.00 1-4-beta-D-Xylan 254000.00 776000.00 766000.00 345000.00 817000.00 869000.00 1020000.00 991000.00 784000.00 1180000.00 770000.00 770000.00 877000.00 663000.00 620000.00 840000.00 684000.00 684000.00 755000.00 820000.00 890000.00 818000.00 1080000.00 980000.00 1160000.00 1030000.00 825000.00 540000.00 675000.00 850000.00 717000.00 993000.00 783000.00 957000.00 844000.00 663000.00 670000.00 930000.00 678000.00 Acetoacetate 984000.00 2290000.00 2150000.00 1270000.00 2420000.00 2830000.00 2930000.00 3060000.00 2380000.00 3360000.00 2200000.00 2200000.00 2650000.00 1940000.00 1930000.00 2350000.00 1790000.00 1790000.00 2440000.00 2450000.00 2590000.00 2190000.00 2890000.00 3020000.00 3190000.00 3210000.00 2390000.00 1770000.00 2100000.00 2630000.00 2200000.00 2860000.00 2280000.00 2770000.00 2330000.00 2030000.00 1930000.00 2470000.00 2140000.00 Heptanoic acid 47800.00 55800.00 45000.00 39200.00 60000.00 38900.00 44100.00 41700.00 44900.00 38700.00 66700.00 66700.00 49500.00 51100.00 38200.00 42900.00 64500.00 64500.00 55700.00 51200.00 31500.00 45000.00 28100.00 52500.00 53300.00 36400.00 52600.00 40800.00 63400.00 52100.00 60300.00 73100.00 79600.00 81200.00 61900.00 31500.00 44200.00 43300.00 58200.00 Octanoic acid (caprylate) 36800.00 55000.00 55300.00 40000.00 62600.00 43900.00 56300.00 45600.00 48000.00 54100.00 69200.00 69200.00 57600.00 50100.00 53300.00 46400.00 82700.00 82700.00 62900.00 60600.00 55300.00 54700.00 50400.00 61700.00 49900.00 60000.00 80400.00 41800.00 72000.00 64900.00 76400.00 70000.00 82100.00 74300.00 65400.00 88800.00 56000.00 69400.00 64800.00 Icosatetraenoic acid 0.00 2420.00 3540.00 229.00 4340.00 3400.00 1600.00 2510.00 1050.00 3460.00 3930.00 3930.00 6460.00 512.00 4490.00 3120.00 2990.00 2990.00 2950.00 2090.00 0.00 4440.00 7490.00 7690.00 4530.00 1440.00 1960.00 1110.00 1550.00 4000.00 4520.00 1940.00 3360.00 5080.00 4970.00 4050.00 2340.00 5590.00 2780.00 Dodecanedioic acid 159000.00 132000.00 150000.00 128000.00 124000.00 112000.00 151000.00 143000.00 129000.00 160000.00 148000.00 148000.00 129000.00 139000.00 142000.00 158000.00 130000.00 130000.00 145000.00 134000.00 136000.00 155000.00 167000.00 183000.00 173000.00 173000.00 103000.00 117000.00 115000.00 153000.00 128000.00 120000.00 102000.00 173000.00 146000.00 120000.00 117000.00 160000.00 124000.00 alhpa-tocopheronolactone 6290.00 8120.00 9180.00 7640.00 12800.00 6930.00 9260.00 9300.00 11200.00 17800.00 8310.00 8310.00 11100.00 8710.00 6320.00 11300.00 20200.00 20200.00 10400.00 10400.00 7980.00 10400.00 10500.00 8000.00 9750.00 7740.00 21300.00 11600.00 14800.00 11100.00 12300.00 13100.00 14100.00 9710.00 11700.00 22900.00 10300.00 11200.00 12800.00 dihydroxy-octadecanoic acid 7530.00 9820.00 8630.00 5880.00 6420.00 6420.00 9030.00 7750.00 8670.00 8170.00 8270.00 8270.00 9630.00 9450.00 7550.00 8770.00 4240.00 4240.00 6580.00 7640.00 7400.00 7660.00 10100.00 8820.00 11600.00 9560.00 3960.00 9730.00 2480.00 10200.00 5440.00 6130.00 4450.00 5640.00 8540.00 4520.00 10400.00 9190.00 5780.00 hydroxy-dodecanedioic acid 40400.00 56900.00 47200.00 40500.00 54400.00 46700.00 53200.00 51900.00 41200.00 59400.00 72400.00 72400.00 54800.00 51900.00 43800.00 49200.00 78700.00 78700.00 59600.00 55700.00 40400.00 51200.00 48900.00 59500.00 55500.00 46200.00 63400.00 46400.00 60300.00 74500.00 70800.00 70500.00 81800.00 98000.00 66200.00 78000.00 52500.00 73100.00 55300.00 dihydroxy-hexadecanoic acid 3210.00 7400.00 14900.00 4490.00 6210.00 24400.00 28800.00 27100.00 16100.00 50100.00 14800.00 14800.00 11600.00 2590.00 1180.00 9940.00 8030.00 8030.00 8560.00 3090.00 9050.00 3020.00 8800.00 4480.00 13600.00 7470.00 3540.00 7160.00 6470.00 9720.00 11700.00 2590.00 4490.00 13800.00 21600.00 7010.00 6850.00 19200.00 7700.00 trihydroxy-octadecenoic acid 221000.00 262000.00 219000.00 190000.00 225000.00 240000.00 228000.00 210000.00 217000.00 249000.00 194000.00 194000.00 246000.00 214000.00 225000.00 200000.00 189000.00 189000.00 236000.00 249000.00 227000.00 232000.00 256000.00 251000.00 251000.00 228000.00 163000.00 232000.00 194000.00 227000.00 219000.00 220000.00 209000.00 256000.00 256000.00 232000.00 231000.00 252000.00 223000.00 epoxy-octadecanoic acid 1540.00 3080.00 5620.00 1410.00 10700.00 1440.00 6620.00 1190.00 928.00 6640.00 7450.00 7450.00 5050.00 4990.00 2840.00 7140.00 3920.00 3920.00 3700.00 3480.00 1630.00 2510.00 6800.00 1740.00 10400.00 4100.00 1490.00 3250.00 1430.00 9530.00 11200.00 3500.00 1530.00 9650.00 30200.00 3330.00 10200.00 14500.00 8720.00 3alpha-7alpha-12alpha-Trihydroxy-5beta-cholanate 0.00 795.00 5700.00 1460.00 25300.00 20400.00 50600.00 27400.00 13100.00 16800.00 4750.00 4750.00 56600.00 94400.00 0.00 20100.00 17100.00 17100.00 3750.00 107000.00 64700.00 2500.00 7380.00 3650.00 21600.00 186000.00 12500.00 7290.00 2190.00 20600.00 7030.00 2830.00 4530.00 5670.00 1790.00 0.00 3150.00 3600.00 5640.00 Glycocholate 0.00 5390.00 3790.00 1660.00 50200.00 48000.00 152000.00 136000.00 105000.00 93200.00 12300.00 12300.00 132000.00 51600.00 40800.00 89400.00 47200.00 47200.00 19800.00 17600.00 40900.00 45700.00 25600.00 50300.00 38400.00 114000.00 22100.00 1120.00 23500.00 42600.00 34800.00 18600.00 32500.00 93500.00 3110.00 1870.00 0.00 13100.00 8360.00 Taurochenodeoxycholate 155000.00 393000.00 100000.00 250000.00 175000.00 250000.00 142000.00 413000.00 233000.00 177000.00 192000.00 192000.00 154000.00 132000.00 532000.00 188000.00 88800.00 88800.00 237000.00 104000.00 11300.00 285000.00 172000.00 223000.00 179000.00 111000.00 84500.00 339000.00 248000.00 175000.00 170000.00 463000.00 141000.00 320000.00 148000.00 185000.00 80300.00 336000.00 107000.00 Sulfoglycolithocholate 0.00 9630.00 17800.00 0.00 7600.00 3800.00 7840.00 1920.00 0.00 1900.00 15600.00 15600.00 8590.00 9050.00 8490.00 0.00 0.00 0.00 0.00 9810.00 0.00 0.00 0.00 10100.00 8270.00 8720.00 21300.00 0.00 1590.00 1480.00 0.00 0.00 0.00 1630.00 13800.00 1430.00 0.00 1540.00 0.00 13(S)-HODE 1560.00 7050.00 4370.00 306.00 3060.00 2400.00 4340.00 4770.00 2850.00 7040.00 4510.00 4510.00 11500.00 2560.00 4200.00 7050.00 2560.00 2560.00 2920.00 3590.00 699.00 10300.00 13300.00 15900.00 7130.00 3350.00 3040.00 2270.00 1430.00 9840.00 3060.00 4960.00 2580.00 5150.00 8850.00 5240.00 4310.00 8020.00 4090.00 9(S)-HODE 0.00 874.00 871.00 0.00 2740.00 313.00 1090.00 953.00 276.00 6050.00 2850.00 2850.00 3180.00 194.00 528.00 4090.00 201.00 201.00 442.00 340.00 242.00 5890.00 5450.00 5780.00 5720.00 1340.00 1080.00 0.00 645.00 7230.00 3300.00 3110.00 1740.00 6960.00 11200.00 1110.00 2400.00 4660.00 2550.00 11(R)-HPETE/Leukotriene B4 (isobars) 1010.00 5360.00 6060.00 15100.00 1580.00 2830.00 1960.00 3740.00 1110.00 7650.00 9730.00 9730.00 10500.00 2280.00 5830.00 6930.00 5130.00 5130.00 1030.00 3610.00 573.00 7640.00 12200.00 12500.00 6400.00 5890.00 3390.00 2000.00 726.00 7970.00 4630.00 7330.00 1160.00 7780.00 8440.00 5520.00 4820.00 4700.00 3520.00 Cortisol 0.00 4250.00 1510.00 0.00 6680.00 12900.00 6900.00 4950.00 40000.00 9090.00 62200.00 62200.00 17700.00 5820.00 3090.00 8450.00 33300.00 33300.00 15800.00 13600.00 7080.00 49800.00 1520.00 5650.00 5470.00 1410.00 0.00 0.00 0.00 47200.00 5650.00 43100.00 1650.00 107000.00 1290.00 13500.00 5430.00 14200.00 16600.00 Catechin 539000.00 2210000.00 1780000.00 884000.00 1510000.00 1790000.00 2500000.00 1830000.00 2010000.00 2580000.00 2780000.00 2780000.00 2430000.00 1590000.00 1880000.00 2500000.00 2170000.00 2170000.00 2050000.00 2270000.00 2020000.00 2000000.00 2600000.00 2810000.00 2180000.00 1940000.00 1450000.00 1220000.00 1360000.00 2220000.00 1640000.00 2510000.00 1970000.00 2010000.00 1410000.00 1610000.00 1330000.00 1830000.00 1520000.00 Hydroxyacetone phosphate 10300.00 125000.00 113000.00 9750.00 209000.00 221000.00 556000.00 493000.00 142000.00 811000.00 485000.00 485000.00 207000.00 117000.00 113000.00 228000.00 221000.00 221000.00 241000.00 219000.00 106000.00 493000.00 299000.00 294000.00 197000.00 145000.00 122000.00 42200.00 124000.00 395000.00 263000.00 348000.00 184000.00 649000.00 201000.00 112000.00 137000.00 188000.00 161000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID AMP C00020 4-Pyridoxate C00847 Diphosphate C00013 D-Glucose C00031 D-Glucose 6-phosphate C02965 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 2/3-Phospho-D-glycerate C00631 Pyruvate C00022 Lactate C01432 Maltose C00208 Maltotriose C01835 Mannitol C00392 D-Ribose C00121 D-Rhamnose C01684 Citrate C00158 2-Oxoglutarate C00026 Succinate C00042 Fumarate C00122 Malate C00149 Oxaloacetate C00036 6-Phospho-D-gluconate C00345 D-Glucono-1-5-lactone 6-phosphate C01236 D-Erythrose 4-phosphate C00279 Sedoheptulose 7-phosphate C05382 Pentose phosphates (isobars) C00199 Dehydroascorbate C05422 D-O-Phosphoserine C02532 Urate C00366 1-4-beta-D-Xylan C02352 Acetoacetate C00164 Heptanoic acid C17714 Octanoic acid (caprylate) C06423 Icosatetraenoic acid C00219 Dodecanedioic acid C02678 alhpa-tocopheronolactone dihydroxy-octadecanoic acid hydroxy-dodecanedioic acid dihydroxy-hexadecanoic acid trihydroxy-octadecenoic acid epoxy-octadecanoic acid 3alpha-7alpha-12alpha-Trihydroxy-5beta-cholanate C00695 Glycocholate C01921 Taurochenodeoxycholate C05465 Sulfoglycolithocholate C11301 13(S)-HODE C14762 9(S)-HODE C14767 11(R)-HPETE/Leukotriene B4 (isobars) C14820 Cortisol C00735 Catechin C17590 Hydroxyacetone phosphate C03505 METABOLITES_END #END