#METABOLOMICS WORKBENCH jfolz_20210517_145731 DATATRACK_ID:2643 STUDY_ID:ST001794 ANALYSIS_ID:AN002914 PROJECT_ID:PR001138 VERSION 1 CREATED_ON May 19, 2021, 9:20 am #PROJECT PR:PROJECT_TYPE Exploratory PR:PROJECT_SUMMARY Samples were retrieved from a human small intestine samples over 8 hours. PR:PROJECT_SUMMARY Metabolomics analysis followed resulting in many annotated metabolites. PR:PROJECT_SUMMARY Intensity profiles gives insight into gastrointestinal functions. PR:INSTITUTE UC Davis PR:FIRST_NAME Jacob PR:ADDRESS 451 Health Science Drive PR:EMAIL jfolz@ucdavis.edu PR:PHONE 7155636311 PR:PROJECT_TITLE Metabolomics Analysis of Time-Series Gastrointestinal Lumen Samples PR:LAST_NAME Folz #STUDY ST:STUDY_TITLE Metabolomics Analysis of Time-Series Gastrointestinal Lumen Samples ST:STUDY_SUMMARY Samples were retrieved from a human small intestine samples over 8 hours. ST:STUDY_SUMMARY Metabolomics analysis followed resulting in many annotated metabolites. ST:STUDY_SUMMARY Intensity profiles gives insight into gastrointestinal functions. ST:INSTITUTE University of California, Davis ST:LAST_NAME Folz ST:FIRST_NAME Jacob ST:ADDRESS 451 Health Science Drive ST:EMAIL jfolz@ucdavis.edu ST:TOTAL_SUBJECTS 1 ST:NUM_MALES 1 ST:PHONE 7155636311 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Sa_01 Factor:Time point 1 RAW_FILE_NAME=Sa_01_RawData SUBJECT_SAMPLE_FACTORS - Sa_02 Factor:Time point 2 RAW_FILE_NAME=Sa_02_RawData SUBJECT_SAMPLE_FACTORS - Sa_03 Factor:Time point 3 RAW_FILE_NAME=Sa_03_RawData SUBJECT_SAMPLE_FACTORS - Sa_04 Factor:Time point 4 RAW_FILE_NAME=Sa_04_RawData SUBJECT_SAMPLE_FACTORS - Sa_05 Factor:Time point 5 RAW_FILE_NAME=Sa_05_RawData SUBJECT_SAMPLE_FACTORS - Sa_06 Factor:Time point 6 RAW_FILE_NAME=Sa_06_RawData SUBJECT_SAMPLE_FACTORS - Sa_07 Factor:Time point 7 RAW_FILE_NAME=Sa_07_RawData SUBJECT_SAMPLE_FACTORS - Sa_08 Factor:Time point 8 RAW_FILE_NAME=Sa_08_RawData SUBJECT_SAMPLE_FACTORS - Sa_09 Factor:Time point 9 RAW_FILE_NAME=Sa_09_RawData SUBJECT_SAMPLE_FACTORS - Sa_10 Factor:Time point 10 RAW_FILE_NAME=Sa_10_RawData SUBJECT_SAMPLE_FACTORS - Sa_11 Factor:Time point 11 RAW_FILE_NAME=Sa_11_RawData SUBJECT_SAMPLE_FACTORS - Sa_12 Factor:Time point 12 RAW_FILE_NAME=Sa_12_RawData SUBJECT_SAMPLE_FACTORS - Sa_13 Factor:Time point 13 RAW_FILE_NAME=Sa_13_RawData SUBJECT_SAMPLE_FACTORS - Sa_14 Factor:Time point 14 RAW_FILE_NAME=Sa_14_RawData SUBJECT_SAMPLE_FACTORS - Sa_15 Factor:Time point 15 RAW_FILE_NAME=Sa_15_RawData SUBJECT_SAMPLE_FACTORS - Sa_16 Factor:Time point 16 RAW_FILE_NAME=Sa_16_RawData SUBJECT_SAMPLE_FACTORS - Sa_17 Factor:Time point 17 RAW_FILE_NAME=Sa_17_RawData SUBJECT_SAMPLE_FACTORS - Sa_18 Factor:Time point 18 RAW_FILE_NAME=Sa_18_RawData SUBJECT_SAMPLE_FACTORS - Sa_19 Factor:Time point 19 RAW_FILE_NAME=Sa_19_RawData SUBJECT_SAMPLE_FACTORS - Sa_20 Factor:Time point 20 RAW_FILE_NAME=Sa_20_RawData SUBJECT_SAMPLE_FACTORS - QC_01 Factor:QC RAW_FILE_NAME=QC_01_RawData SUBJECT_SAMPLE_FACTORS - QC_02 Factor:QC RAW_FILE_NAME=QC_02_RawData SUBJECT_SAMPLE_FACTORS - QC_03 Factor:QC RAW_FILE_NAME=QC_03_RawData SUBJECT_SAMPLE_FACTORS - QC_04 Factor:QC RAW_FILE_NAME=QC_04_RawData #COLLECTION CO:COLLECTION_SUMMARY Samples were retrieved from the lumen of the jejunum of a human subject over 8 CO:COLLECTION_SUMMARY hours collected at approximately 30 minute intervals. CO:SAMPLE_TYPE Jejunum #TREATMENT TR:TREATMENT_SUMMARY Diet and acetaminophen consumption were recorded throughout the collection TR:TREATMENT_SUMMARY period. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 uL of jejunum supernatant was extracted using a biphasic liquid liquid SP:SAMPLEPREP_SUMMARY extraction for HILIC and CSH LC-MS/MS analysis as in doi: 10.3390/metabo9050101 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY CSH CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:FLOW_GRADIENT The LC gradient started at 15% B, increased to 30% B from 0-2 minutes, increased CH:FLOW_GRADIENT to 48% B from 2-2.5 minutes, increased to 82% B from 2.5-11 minutes, increased CH:FLOW_GRADIENT to 99% B from 11-11.5 minutes, held at 99% B from 11.5-12 minutes, returned to CH:FLOW_GRADIENT 15% B from 12-12.1 minutes and held at 15% B from 12.1-15 minutes. CH:FLOW_RATE 0.6 ml/min CH:COLUMN_TEMPERATURE 65 CH:SOLVENT_A 6:4 acetonitrile/ water; 10mM ammonium formate and 0.1% formic acid for positive CH:SOLVENT_A mode ionization, and 10mM ammonium acetate for negative mode ionization. CH:SOLVENT_B 9:1 isopropanol acetonitrile (v/v); 10mM ammonium formate and 0.1% formic acid CH:SOLVENT_B for positive mode ionization, and 10mM ammonium acetate for negative mode CH:SOLVENT_B ionization. CH:SAMPLE_INJECTION 4 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Fiehn Lab AN:OPERATOR_NAME Jacob Folz #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS LC-MS/MS data was processed using open source software MS-DIAL (version 4.24) MS:MS_COMMENTS which performed peak picking, deisotoping, automated peak annotation, alignment MS:MS_COMMENTS and gap filling. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height Intensity MS_METABOLITE_DATA_START Samples Sa_01 Sa_02 Sa_03 Sa_04 Sa_05 Sa_06 Sa_07 Sa_08 Sa_09 Sa_10 Sa_11 Sa_12 Sa_13 Sa_14 Sa_15 Sa_16 Sa_17 Sa_18 Sa_19 Sa_20 QC_01 QC_02 QC_03 QC_04 Factors Factor:Time point 1 Factor:Time point 2 Factor:Time point 3 Factor:Time point 4 Factor:Time point 5 Factor:Time point 6 Factor:Time point 7 Factor:Time point 8 Factor:Time point 9 Factor:Time point 10 Factor:Time point 11 Factor:Time point 12 Factor:Time point 13 Factor:Time point 14 Factor:Time point 15 Factor:Time point 16 Factor:Time point 17 Factor:Time point 18 Factor:Time point 19 Factor:Time point 20 Factor:QC Factor:QC Factor:QC Factor:QC Ceramide d32:1 0 0 1200579 145154 251489 174742 417210 846815 513092 130572 176568 224748 299813 160681 492047 230187 562482 182901 137672 320000 523393 593227 656805 731709 Ceramide d33:1 0 0 408173 36797 132073 76442 214785 333649 245186 201011 119325 152565 193785 104928 198751 119728 316842 130452 47233 127877 222817 271405 309814 253484 Ceramide d34:1 83399 53175 3490201 778434 1198454 834926 2452752 3881851 2504867 1484944 1150245 1961136 2640688 1149152 3348530 1903830 1967424 732193 522080 1226877 2422542 3099103 3309900 3665630 Ceramide d34:2 0 0 356020 16423 33712 10650 138925 156350 42585 62727 24199 73155 90972 0 88039 39826 142457 11405 14587 132183 138058 172263 176586 177460 Ceramide d36:1 0 7474 830006 120553 211983 121236 367519 310141 200170 167223 77721 218518 249287 158815 251798 137743 284495 57685 55413 124461 323285 395738 475351 496417 Ceramide d39:1 0 0 77249 0 8611 0 0 45120 15916 11172 0 8998 6844 0 33960 0 276017 54604 0 16761 34219 46825 35877 58407 Ceramide d40:0 0 0 0 6969 78307 0 59962 0 0 0 8244 37031 61202 0 20378 6352 0 0 0 10235 7908 17018 25706 34034 Ceramide d40:2 0 0 38284 7319 7233 0 0 50377 19971 0 0 0 0 22628 74430 0 41090 9233 0 0 43960 94126 96726 108124 Ceramide d42:2 0 0 244289 7139 20943 16462 143796 302539 96450 40776 0 54273 113046 37080 101621 69909 83860 19593 11161 57013 117891 150494 194173 208228 FA 10:0 (capric acid) 177845 284292 2680323 228608 291982 241228 228637 1894416 607275 1414392 1322408 353580 449024 984319 660981 532794 2403493 414325 191719 459313 976686 1132660 1044812 1083263 FA 11:0 (undecylic acid) 46820 76171 688114 59263 140527 82607 101887 937071 348371 756315 723206 174870 214278 479768 315127 284449 362498 202554 57933 134823 326705 375248 391341 397847 FA 12:0 (lauric acid) 128652 201162 2712983 411880 329631 216312 293642 1413749 824115 1708708 1884234 527436 483340 933831 911323 812140 9642297 1008326 187894 806590 3318197 3659482 3570603 3861612 FA 13:0 (tridecylic acid) 6526 18042 336454 39155 81205 29216 55947 161648 114523 324730 394925 171182 179236 164732 152645 157286 823408 162814 10446 207244 364118 431522 427578 454690 FA 14:0 (myristic acid) 820093 1629313 31257272 2235197 2605726 1246842 2140519 8151440 3595696 14112110 15658190 7363308 4387568 6311525 5350728 5111367 135105456 13849833 2370566 23351878 36430380 38375760 43325700 42226888 FA 14:1 (physeteric acid) 0 0 1275793 45811 28198 0 106601 1089147 308415 1233751 2079627 973587 415819 727872 538882 377133 4033704 1216884 155858 2716764 2586966 2741854 3127378 3097208 FA 15:0 (pentadecylic acid) 511341 685018 13513180 1236016 1479794 559208 1522379 5349487 2105308 7720208 8158768 5382833 3165300 3622270 3133888 2998424 32744672 3377325 930770 5324090 7876402 8345458 8499058 8675087 FA 15:1 0 0 393423 53456 119723 20508 260487 3502983 963040 1959244 3760308 1748139 828296 2035346 1674380 690710 783982 484380 123892 2497424 1456070 1562886 1512097 1763436 FA 16:0 (palmitic acid) 59232300 127421392 1324427648 123310488 212658368 95708912 171715856 3836072448 1034772608 1230367360 1809220864 482710496 363489664 2035607424 1213916800 461575584 1187147520 242129376 82463608 180539152 1105765248 1076533504 1218451328 1248881152 FA 16:1 (palmitoleic acid) 31514 43336 115630824 9431374 6088535 1440992 1175412 400188320 76933352 114320160 163465312 22193092 10203154 152179056 64796524 21468020 26514030 11101669 1800404 16772317 82729480 87549104 88774952 94752528 FA 17:0 (margaric acid) 1409790 1546272 19541714 4489806 6707570 10060815 15544977 109448184 26962986 31707572 46598524 29082502 14236807 45193680 34034484 19350676 45082616 5292336 2212041 7087758 29714508 37275668 38761892 37378960 FA 18:0 (stearic acid) 176538080 264839936 640642304 93459688 318385504 196097280 299042336 1863903104 748556800 736412672 1288610176 421396032 360015360 1320125696 930620160 414960640 1292260224 304091360 188773728 221977824 885951488 887404032 881443776 903028608 FA 18:1 (oleic acid) 3542182 4355794 885610624 181371328 217846160 85161256 116735824 8589657088 4623604224 3350836736 5991832576 1329530112 988795904 6060839424 4157434112 1380038016 989602304 493461440 140996560 785238208 3229369088 3647625216 4025910016 3928813568 FA 18:2 (linoleic acid) 462952 442180 1418255360 365845248 489979520 121450760 104699232 2044776064 803600640 1518463360 1850488832 521149152 456743104 1521897088 1116747008 361655584 584610560 237272592 29053242 156094720 992674688 1077786112 1112042752 1175965056 FA 18:3 (linolenic acid) 0 0 39995484 126365752 399318080 73510928 51364168 285213792 82224872 141876512 235603280 50747744 32846680 195134432 112440976 33963528 25344882 8960163 1809746 13320712 105037152 113282328 122243968 125390688 FA 20:0 (arachidic acid) 1434948 2257436 9730374 2842655 8671450 5593158 11406122 467742016 97704152 51290036 222883360 14866716 16071331 229245232 130170424 18774740 34444544 4746391 2559664 3640246 77971736 81629088 85909984 88506344 FA 20:1 (eicosenoic acid) 46314 126386 6007606 1537755 3040101 1839752 3496323 365154176 79131008 43485224 181003488 12737438 12701585 158299712 93549856 15444271 14042401 4407808 1631029 7146836 54748500 56722640 57090588 59206320 FA 20:2 (eicosadienoic acid) 0 0 8008405 1581306 1033043 746012 984787 3836986 2194431 5141642 7524272 1676528 1414936 2546928 3064050 2146842 1992587 825160 198197 1090384 4688652 5454352 5227394 5492048 FA 20:3 (eicosatrienoic acid) 0 0 11394825 2015463 1702635 538376 429992 1084902 1661101 13368998 8421567 927199 553519 474065 1438487 2070821 4628316 1569691 131849 881187 3649363 3587625 4115445 4322072 FA 20:3 (homo-gamma-linolenic acid) 0 0 140655216 34606844 14846238 7377458 6842223 22145936 28108444 155266720 114500168 10417747 7368788 8784984 25791456 37877316 49518272 19105484 1790419 5844040 46678440 52591288 52203420 54571992 FA 20:4 (arachidonic acid) 70939 53327 615785472 155163936 128498360 39543056 19588482 92616536 95305344 807021504 472669632 37629484 28387122 25287476 60829064 126464384 341177312 138041024 8253858 22442668 198935248 220863168 230601008 230115088 FA 20:5 (eicosapentaenoic acid) 0 0 93099080 26351468 21923816 6585612 2968222 12014663 11759568 136153568 73042448 4955248 3155284 3284492 7670685 19156222 54974412 21292330 747629 1972437 30058792 29975848 30433232 33216138 FA 22:0 (behenic acid) 251674 256838 2429921 909560 2356606 1593952 3870060 118551192 25393966 13298339 66793184 5603264 6171454 53188428 45294956 5587864 11620868 1170646 585522 1488862 19888626 23597636 23230482 23950350 FA 22:1 (erucic acid) 171761 181699 1006909 213803 378857 351185 641491 3468674 1174835 1059789 2790775 1236877 2033227 2510073 1906866 1432921 6464938 938561 510894 1855362 1907328 2479060 2346232 2377271 FA 22:2 (docosadienoic acid) 0 0 156910 0 0 0 10029 28798 0 6922 51575 46975 88528 64872 52846 9252 278615 73550 0 108713 117421 115077 156426 159204 FA 22:5 0 0 21935106 4848881 2151254 1088112 949418 2665596 3026092 23277750 17347478 1493177 1211355 898821 2745207 6081706 9744306 4079697 500654 1809813 6269308 6624404 7368508 7591306 FA 22:6 (docosahexaenoic acid) 0 0 237292928 55240968 34486212 12692405 8472941 23454722 25270464 274123104 152795600 12259609 9085232 7093138 20476390 49197224 107768152 41175808 2132173 5176321 69661792 68176864 72116464 76249096 FA 24:0 (lignoceric acid) 507196 475013 3685171 1368992 4286570 2549749 7236872 62307056 18727800 10758759 50834168 8469450 9327601 37001384 36553676 5402216 10955846 1614760 702653 2525532 18127616 19060314 20457240 19927670 FA 24:1 (nervonic acid) 0 0 664589 154352 138441 89340 263281 441937 130122 248527 481316 882770 1474848 500301 606726 336693 2000746 184755 101852 425426 631859 727717 759865 802749 FA 26:0 (cerotic acid) 111400 102885 612868 223530 661616 336684 892191 9434260 2481884 1442242 6609407 1678478 2168015 4703370 4423148 921608 2461960 333788 149281 495209 2361319 2753802 2829904 2930227 FA 28:0 (montanic acid) 32614 12119 128040 89509 297129 173260 432841 2125010 500878 286117 1022221 305124 365675 966872 1141366 160651 301659 67211 31725 121515 578976 644061 727447 698568 FA 8:0 (caprylic acid) 171937 172622 811658 167135 275098 169149 237367 1502136 524882 850743 1019501 304996 317387 773332 544233 381692 341204 231108 177144 262487 484243 547958 544969 556914 FAHFA 18:1/18:0 0 0 0 0 0 0 0 11429 7087 0 31830 0 0 0 0 0 16972 0 0 0 28269 32075 35117 41573 FAHFA 18:1/20:0 0 0 0 0 0 0 0 326711 17535 0 37808 0 0 191877 28338 0 0 0 0 0 17215 44733 35859 36017 FAHFA 36:2|FAHFA 18:1/18:1 0 0 0 0 0 0 0 1902909 204619 21418 326790 0 0 712361 153301 0 0 0 0 0 283681 313887 360988 436477 GlcCer d38:1 0 0 0 0 108317 96919 379238 49072 0 0 12321 36328 62118 7523 12631 7177 0 0 0 0 97024 115437 154107 144582 GlcCer d40:1 0 0 0 0 0 0 10343 0 0 26751 10193 31000 31160 0 36136 9909 245687 69560 0 0 15122 0 13074 7451 GlcCer d41:1 0 0 0 0 0 0 0 0 23986 19839 0 0 8485 0 0 0 199797 69655 0 0 11195 14206 30144 15714 GlcCerd14:14E/20:02OH 0 0 302180 52421 162618 67050 557546 473902 242260 1427266 985132 813672 707464 151661 637472 356833 273877 35729 0 0 463178 470156 610537 492569 LPE 16:0 5810 0 7558600 4320898 10270304 2986369 5663980 9768105 1492989 6758936 3078882 6970706 6252580 1626545 1137837 1251977 3980930 856554 284074 640659 5244140 5307211 6259198 6811062 LPE 18:2 12974 0 339219 1381916 4687885 1501506 3433490 745873 125658 764385 785106 5688154 4139318 710052 410371 525573 190730 6929 22029 39551 1157360 1425574 1422717 1541405 LPE 20:4 24639 0 856330 0 0 0 0 6594 0 107804 0 0 0 0 0 0 0 0 0 0 43211 97907 68456 69450 LPE 22:6 6163 0 198041 0 0 0 0 0 0 76501 0 0 0 0 0 0 0 0 0 0 10169 15038 14151 7342 PC 35:4 0 0 0 0 139556 0 7208 0 0 550256 69685 0 0 0 0 8953 174126 20566 0 0 9506 7321 19972 26876 PC 37:4 0 0 0 0 38422 0 0 9204 0 212792 52281 0 0 0 0 8847 59740 12257 0 0 12289 0 0 9161 PC 38:3 0 0 0 0 249821 0 8653 46579 24461 938428 566168 0 0 0 10863 247312 342512 139825 0 0 29794 76276 89078 100029 SM d42:2 0 0 198369 8697 26924 0 30235 71595 0 9877 0 0 0 8460 0 0 32666 8443 0 0 37593 22503 13738 33982 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name average m/z retention time Ceramide d32:1 544.4485 5.017 Ceramide d33:1 558.464 5.342 Ceramide d34:1 572.4797 5.677 Ceramide d34:2 594.5087 5.112 Ceramide d36:1 600.5113 6.37 Ceramide d39:1 666.6028 7.419 Ceramide d40:0 682.6326 7.728 Ceramide d40:2 678.6022 7.072 Ceramide d42:2 706.6338 7.7 FA 10:0 (capric acid) 171.1373 0.662 FA 11:0 (undecylic acid) 185.153 0.752 FA 12:0 (lauric acid) 199.1688 0.958 FA 13:0 (tridecylic acid) 213.1844 1.191 FA 14:0 (myristic acid) 227.2002 1.505 FA 14:1 (physeteric acid) 225.1845 1.091 FA 15:0 (pentadecylic acid) 241.216 1.891 FA 15:1 239.2002 1.404 FA 16:0 (palmitic acid) 255.2316 2.345 FA 16:1 (palmitoleic acid) 253.2159 1.687 FA 17:0 (margaric acid) 269.2475 2.843 FA 18:0 (stearic acid) 283.2628 3.201 FA 18:1 (oleic acid) 281.2472 2.566 FA 18:2 (linoleic acid) 279.2315 1.928 FA 18:3 (linolenic acid) 277.2158 1.469 FA 20:0 (arachidic acid) 311.2942 3.776 FA 20:1 (eicosenoic acid) 309.2785 3.291 FA 20:2 (eicosadienoic acid) 307.2631 2.801 FA 20:3 (eicosatrienoic acid) 305.2473 2.371 FA 20:3 (homo-gamma-linolenic acid) 305.2472 2.223 FA 20:4 (arachidonic acid) 303.2314 1.801 FA 20:5 (eicosapentaenoic acid) 301.2157 1.387 FA 22:0 (behenic acid) 339.3252 4.419 FA 22:1 (erucic acid) 337.31 3.828 FA 22:2 (docosadienoic acid) 335.2943 3.407 FA 22:5 329.2471 2.001 FA 22:6 (docosahexaenoic acid) 327.2313 1.595 FA 24:0 (lignoceric acid) 367.3565 5.134 FA 24:1 (nervonic acid) 365.341 4.443 FA 26:0 (cerotic acid) 395.3877 5.905 FA 28:0 (montanic acid) 423.4195 6.69 FA 8:0 (caprylic acid) 143.1059 0.532 FAHFA 18:1/18:0 563.50293 6.04 FAHFA 18:1/20:0 591.53461 6.76 FAHFA 36:2|FAHFA 18:1/18:1 561.4871 5.862 GlcCer d38:1 814.6401 6.222 GlcCer d40:1 818.6273 7.065 GlcCer d41:1 832.6419 7.388 GlcCerd14:14E/20:02OH 750.5273 4.883 LPE 16:0 452.2761 1.432 LPE 18:2 476.276 1.179 LPE 20:4 500.2764 1.151 LPE 22:6 524.2763 1.099 PC 35:4 826.5584 4.712 PC 37:4 854.5891 5.322 PC 38:3 870.6211 5.912 SM d42:2 871.6886 6.788 METABOLITES_END #END