#METABOLOMICS WORKBENCH joelmathews248_20170605_074103 DATATRACK_ID:934 STUDY_ID:ST000815 ANALYSIS_ID:AN001292 PROJECT_ID:PR000580
VERSION 1
CREATED_ON July 31, 2017, 3:00 pm
#PROJECT
PR:PROJECT_TITLE db/db WT ozone and air exposed mice
PR:PROJECT_SUMMARY The goal of this study was to characterize the metabolic impact manifested in
PR:PROJECT_SUMMARY mouse lung following acute ozone exposure, comparing differential effects
PR:PROJECT_SUMMARY experienced by lean and obese model mice.
PR:INSTITUTE Harvard School of Public Health
PR:LAST_NAME Mathews
PR:FIRST_NAME Joel
PR:ADDRESS 1 DNA Way, South San Francisco, CA, 94080, USA
PR:EMAIL joel.mathews@gmail.com
PR:PHONE 6504671824
#STUDY
ST:STUDY_TITLE db/db WT ozone and air exposed mice
ST:STUDY_SUMMARY The goal of this study was to characterize the metabolic impact manifested in
ST:STUDY_SUMMARY mouse lung following acute ozone exposure, comparing differential effects
ST:STUDY_SUMMARY experienced by lean and obese model mice.
ST:INSTITUTE Harvard School of Public Health
ST:LAST_NAME mathews
ST:FIRST_NAME Joel
ST:ADDRESS 1 DNA Way
ST:EMAIL joel.mathews@gmail.com
ST:PHONE 3019283058
#SUBJECT
SU:SUBJECT_TYPE db/db mouse and WT
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
SU:AGE_OR_AGE_RANGE 10 weeks
SU:GENDER female
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS - 1444586 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444587 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444588 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444589 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444590 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444591 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444592 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444593 Genotype:db/db | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444594 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444595 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444596 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444597 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444598 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444599 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444600 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444601 Genotype:db/db | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444602 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444603 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444604 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444605 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444606 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444607 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444608 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444609 Genotype:WT | exposure:air
SUBJECT_SAMPLE_FACTORS - 1444610 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444611 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444612 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444613 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444614 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444615 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444616 Genotype:WT | exposure:ozone
SUBJECT_SAMPLE_FACTORS - 1444617 Genotype:WT | exposure:ozone
#COLLECTION
CO:COLLECTION_SUMMARY Metabolon received 32 mouse lung samples on January 8, 2012. Following receipt,
CO:COLLECTION_SUMMARY samples were inventoried, and immediately stored at -80oC. At the time of
CO:COLLECTION_SUMMARY analysis samples were extracted and prepared for analysis using Metabolon’s
CO:COLLECTION_SUMMARY standard solvent extraction method. The extracted samples were split into equal
CO:COLLECTION_SUMMARY parts for analysis on the GC/MS and LC/MS/MS platforms. Also included were
CO:COLLECTION_SUMMARY several technical replicate samples created from a homogeneous pool containing a
CO:COLLECTION_SUMMARY small amount of all study samples (“Client Matrix”). General platform
CO:COLLECTION_SUMMARY methods are described in APPENDIX A.
#TREATMENT
TR:TREATMENT_SUMMARY Female db/db mice on a C57BL/6 background and age- and sex-matched wildtype (WT)
TR:TREATMENT_SUMMARY C57BL/6J mice were purchased from The Jackson Labs at age 6 weeks, allowed to
TR:TREATMENT_SUMMARY acclimatize within the mouse vivarium at the Harvard T.H. Chan School of Public
TR:TREATMENT_SUMMARY Health for 4 weeks, and studied at 10 weeks of age. db/db and WT mice were
TR:TREATMENT_SUMMARY exposed for 3 hours to room air or to O3 (2 ppm) in stainless steel and
TR:TREATMENT_SUMMARY plexiglass exposure chambers {Shore, 2003 #480}. During exposure, mice were
TR:TREATMENT_SUMMARY placed within individual wire mesh cages and food and water were withdrawn. Mice
TR:TREATMENT_SUMMARY were returned to their home cages immediately after exposure at which time food
TR:TREATMENT_SUMMARY and water were restored. Mice were euthanized with an overdose of sodium
TR:TREATMENT_SUMMARY pentobarbital 24 hours after cessation of exposure. For mice in the metabolomics
TR:TREATMENT_SUMMARY study, after euthanasia, blood was obtained by cardiac puncture for the
TR:TREATMENT_SUMMARY preparation of serum. The chest wall was then opened and a small incision was
TR:TREATMENT_SUMMARY made in the left ventricle. 10 ml of ice cold PBS was gradually injected into
TR:TREATMENT_SUMMARY the right ventricle in order to flush blood from the lungs. The lungs were then
TR:TREATMENT_SUMMARY flash frozen in liquid nitrogen and stored at -80oC until shipped on dry ice to
TR:TREATMENT_SUMMARY Metabolon Inc. (Durham, NC). Upon receipt, the lungs were again frozen at -80oC
TR:TREATMENT_SUMMARY until analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY The automated MicroLab STAR® system from Hamilton Company was used to prepare
SP:SAMPLEPREP_SUMMARY samples for metabolomics profiling. Equal weight of lungs was used from each
SP:SAMPLEPREP_SUMMARY mouse. Prior to the first step in the extraction process, recovery standards
SP:SAMPLEPREP_SUMMARY were added for quality control (QC) purposes. A series of organic and aqueous
SP:SAMPLEPREP_SUMMARY extractions proprietary to Metabolon Inc. was then used to remove protein while
SP:SAMPLEPREP_SUMMARY allowing maximum recovery of small molecules. Extracts were divided into two
SP:SAMPLEPREP_SUMMARY fractions. One was used for analysis by liquid chromatography (LC) and the other
SP:SAMPLEPREP_SUMMARY was used for analysis by gas chromatography (GC). Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY a TurboVap® (Zymark) to remove the organic solvent, frozen, and dried under
SP:SAMPLEPREP_SUMMARY vacuum. Samples were then prepared for the appropriate instrument, either LC/MS
SP:SAMPLEPREP_SUMMARY (mass spectrometry) or GC/MS, as described by Evans et al {Evans, 2009 #5074}.
SP:SAMPLEPREP_SUMMARY For a brief description of the methods used for LC/MS and GC/MS, see the online
SP:SAMPLEPREP_SUMMARY supplement. After analysis, raw data were extracted, peak-identified and QC
SP:SAMPLEPREP_SUMMARY processed using Metabolon's proprietary hardware and software. At the time of
SP:SAMPLEPREP_SUMMARY this analysis, identification of known chemical entities was based on comparison
SP:SAMPLEPREP_SUMMARY to metabolomic libraries of more than 1000 commercially available purified
SP:SAMPLEPREP_SUMMARY standard compounds. The combination of chromatographic properties and mass
SP:SAMPLEPREP_SUMMARY spectra gave an indication of a match to the specific compound or an isobaric
SP:SAMPLEPREP_SUMMARY entity.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE GC
CH:INSTRUMENT_NAME Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass spectrometer
CH:COLUMN_NAME 5% phenyl and the temperature ramp is from 40° to 300° C in a 16 minute period
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:MS_COMMENTS -
MS:INSTRUMENT_NAME Thermo LTQ
MS:INSTRUMENT_TYPE Not supplied
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS total ion counts
MS_METABOLITE_DATA_START
Samples 1444586 1444587 1444588 1444589 1444590 1444591 1444592 1444593 1444594 1444595 1444596 1444597 1444598 1444599 1444600 1444601 1444602 1444603 1444604 1444605 1444606 1444607 1444608 1444609 1444610 1444611 1444612 1444613 1444614 1444615 1444616 1444617
Factors Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:air Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:db/db | exposure:ozone Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:air Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone Genotype:WT | exposure:ozone
N-acetylalanine 23017 20468 17051 21462 17615 19546 22152 20990 22688 21185 20800 18138 26080 19171 15158 22079 18141 21385 16398 19542 15187 11554 16174 8928 18827 18327 18343 18300 9142 14851 13417 12109
catechol sulfate 11736 10281 3494 6339 11389 8198 5040 5186 19178 7332 19091 12875 5271 2644 15898 19930 9007 4747 7363 58646 6217 3950 5467 3040 11269 7472 15515 7492 5358
hippurate 248005 507100 377447 489914 286204 475590 375453 551864 258560 511047 492268 532784 447636 470288 464515 197931 291237 341451 180904 296370 436472 141138 222369 85568 221819 138959 166843 255470 131013 162088 66178 80527
cholate 3897 42612 30438 18093 22292 11266 28830 43028 5691 36745 475010 396575 8351 9032 14785 408505 183900 29858 100301 10026 30148 26865 10104 5218 8145 14377 12293 7262 4635 90016 7952
tauro(alpha + beta)muricholate 70282 3850676 461481 572631 274187 116664 232211 2287593 84831 272007 7256518 14673890 2269734 140622 328076 3443898 8180933 1456033 4165845 219998 83217 1795764 277831 169576 156317 1067392 507490 730623 43169 9080894 80540 296890
taurochenodeoxycholate 3876 425194 40976 52679 15786 21642 335485 14267 23319 1229259 3350325 184240 11487 18356 1101659 823585 181014 336662 11000 9869 134893 12047 13946 22216 91953 27736 38632 7061 916021 43557
taurocholate 124888 5953129 878183 602460 462307 203375 292549 3635954 220447 478182 13758915 24376558 4304096 217231 332251 6953501 7402038 2092683 4866108 240820 147480 1690441 248815 180804 194901 1233639 660228 826671 68523 9496249 73649 429267
taurodeoxycholate 7585 239906 31301 41952 13209 13479 21430 72407 18178 15587 1053891 946995 122504 13911 21456 388128 303767 89612 254199 8912 11766 56968 9943 10684 20852 49364 23217 43073 7910 929761 15716
taurohyocholate 17066 4517 4293 17528 33977 80723 16428 7619 66095 51277 10271 44962 13124 4420 8471 6155 7989 201974 7781
tauroursodeoxycholate 5264 278070 35012 47545 20451 7057 16247 221582 5106 23510 660920 1333975 178705 7658 21678 292971 762151 105612 320171 15411 9754 142906 18708 8638 13993 68411 30842 42044 677236 4801 21298
N-acetylmethionine 74870 76371 66413 79819 36698 62497 68696 68922 75708 67479 74796 65803 74779 61376 57105 75398 60983 64959 53387 56572 68981 35105 51589 29395 65741 61238 65057 64502 32343 70112 29803 37724
S-adenosylhomocysteine (SAH) 131162 125111 99073 120032 60905 119498 120313 116458 113651 157402 120728 115367 113410 94845 98029 233046 129599 129170 139030 105068 157738 82490 106647 78219 151279 106356 135988 129893 76676 143275 50280 85987
anserine 7481 21255 7434 8129 11185 5996 15288 8929 6636 9251 6694 17735 6686 18175 6954 7643 16429 23574 13501 17286 13337 11437 11340 5621 44297 14148 11296 15989 7367 14013 7042 31026
pentobarbital 917880 1399443 1263028 1207078 912777 1259871 1165620 1345632 1118350 1202617 964723 1429167 1337282 896709 920330 1782091 1540037 4153224 1966867 1445406 2009616 573216 1043004 733820 2410211 1553700 1622489 1493076 1215937 1319232 623793 1306984
12-HEPE 581447 630990 527088 427292 475935 711391 587422 418811 572259 536747 592464 585107 739036 498678 389160 555245 417812 346991 349035 301281 374454 248106 339755 249643 369152 257361 319407 266777 266898 304692 235038 299609
6-keto prostaglandin F1alpha 1711265 1755903 1459915 1893708 829875 1395405 1651053 1666653 1823395 1662722 1764814 1465310 1570344 1202719 1276240 1535197 1485363 1556944 1677011 1634289 1391310 1195202 1323702 1131531 1439870 1266126 1421240 1367916 923253 1402115 882158 1007969
prostaglandin A2 22093 18143 26718 22937 9193 15004 18156 17447 30374 25930 25360 20160 18932 15623 20942 18899 24905 22562 28620 20545 22320 19798 20987 24647 19707 16203 27426 16268 12310 16192 16008 17054
prostaglandin D2 27537 28690 24800 16133 8913 24873 13743 17454 30146 33070 36741 29017 26483 33915 20058 21604 26436 29839 34121 34326 22491 19525 25350 35850 33089 28250 26627 30434 18530 34276 28757 28991
prostaglandin E1 86646 80962 75986 83512 43372 67398 81935 76276 106929 100915 100213 109680 84849 72911 63198 66481 69962 79719 74136 80401 69016 54768 57744 46360 69436 65107 73198 66229 41373 68487 40696 46532
prostaglandin E2 315400 314734 322074 374640 160845 251565 282749 282851 433808 368886 350666 325181 306438 252034 202798 296945 325749 421729 338030 371206 344336 207836 237418 223538 279700 252543 287778 277573 137106 243448 138530 173938
palmitoyl ethanolamide 186253 194746 140226 112361 121731 164086 99553 174279 79231 113380 89538 115355 79277 102451 86787 90575 126556 141049 93960 136614 182197 92689 125877 51334 70191 93632 82632 105937 59764 76469 52821 89644
dihomo-linolenate (20:3n3 or n6) 5000652 5023232 4047333 5026009 2266137 3716268 4985377 4778514 4104349 3989701 4190369 3495424 4632506 4256100 3956170 4686320 3127025 3264285 3105530 3077489 3116697 1933950 3080855 1727589 2906085 3093699 3119866 3066575 2115496 3165933 2150525 2872772
docosahexaenoate (DHA; 22:6n3) 7603513 7565754 6528498 7138795 3936801 6156859 8495784 7599624 5806963 6792201 6742575 6626568 8286333 8239171 7720476 10016733 4996251 5767221 5402415 5305211 4877821 3014730 5489753 2651578 7106277 7837425 8083654 7571331 6012642 7695926 5402888 7779674
docosapentaenoate (n3 DPA; 22:5n3) 6818308 7673886 6870378 6987685 4611861 7081010 9784339 6708396 5513587 6255668 6794066 5897221 7747052 8079923 7023485 7961719 3290527 3558763 3549767 3394431 3097378 1808057 3632217 1577978 3183390 3804981 4110651 4119150 2635202 3836920 2669191 3680873
docosapentaenoate (n6 DPA; 22:5n6) 228590 318410 300621 339118 182963 299927 432525 291035 286090 284278 254942 207361 303663 209093 282088 493010 336310 333548 321742 308448 236852 155975 243717 161797 358494 227249 252560 312173 323684 307978 253059 421212
eicosapentaenoate (EPA; 20:5n3) 1247037 1433272 1508255 1339474 891843 1556948 1929848 1245127 962569 1357995 1332577 1167607 1275280 1577534 1557525 2255090 770584 661493 710742 539395 501216 304223 724279 283270 455205 685923 721136 625684 501108 608877 552678 691586
linoleate (18:2n6) 54181108 49566324 30041842 47777612 21875000 45904188 60509332 43643124 46312880 40334192 49324992 35234676 39440708 38747776 41073088 65161304 38773004 22952464 43322892 20188082 21559444 17930874 28851122 16832998 36321260 33407002 38108936 30336656 24680988 38072560 21362344 37478424
linolenate [alpha or gamma; (18:3n3 or 6)] 5168824 4298064 3213905 4501418 2004796 4568652 5729139 4362308 3909226 4349569 4475670 3197561 3323868 3471503 3858751 5869144 2779735 1483980 3234905 1392272 1279234 976641 2208660 888607 2004352 2021140 2330922 1769267 1349132 2094876 1262229 1804687
15-methylpalmitate (isobar with 2-methylpalmitate) 311173 317563 291844 337818 230741 327738 555720 458469 263003 361197 346307 271998 321759 309633 269781 473004 177461 219842 250186 137638 197706 119081 260397 158821 247290 224417 215026 241429 157932 205320 160071 233811
17-methylstearate 63585 72088 52839 76105 39584 32083 71436 95463 45198 58425 69675 42685 88825 69200 58788 71238 73901 102225 101909 64505 59068 55942 63536 46681 107078 90215 73978 35422 77171 96100 56023 84618
hexadecanedioate 7231 10765 10922 9237 5674 6962 8438 5362 9591 6494 10693 10518 14008 10707 8998 11821 8272 7665 7473 6322 8393 4912 7825 4296 9713 10357 9284 8787 4697 10346 7078 8290
tetradecanedioate 5644 6844 4805 2625 4296 5627 5141 7369 10191 7496 10501 9294 10904 10991 7984 6824 3658 3414 4887 6190 7025 4576 4005 4735 6845 7737 8568 10023 3639 5446 5312 6708
13-HODE + 9-HODE 1947920 2104422 1346291 1680409 1025375 1891517 2032906 1955953 1767455 1752603 2071064 1582020 1685175 1315203 1394879 3066272 2011769 1289196 2572120 1275307 1124973 1104796 1852303 960545 1906772 1786529 2021596 1646743 1100729 2108333 934932 1539911
2-hydroxypalmitate 119481 139877 87839 131681 71816 130869 154125 143331 98012 100488 89379 96453 95900 126314 88153 80499 101129 121382 115237 90516 133169 64530 98244 56869 112850 109465 102362 112633 61501 74811 43125 88972
2-hydroxystearate 37633 53081 47973 59004 35862 35870 58064 62408 51677 45809 52951 41855 75248 58950 26917 52536 37532 64108 43306 43713 58055 28128 36842 23216 43587 26536 36300 45533 38422 20914 34736
5-methyltetrahydrofolate (5MeTHF) 11736 12201 13591 13555 9609 12136 14261 9737 10443 13617 10655 8379 9403 9744 9625 10233 14193 13987 12103 12347 12229 7904 14408 6946 8700 9902 10621 7268 6350 8900 7740 7248
equol sulfate 29450 11529 14452 22125 24060 17013 17954 31347 37319 105295 114324 29935 16218 17328 106055 38182 28162 18269 16612 87619 21481 20119 12104 9204 14518 12815 23239 7008 11431 13846
maltopentaose 106507 32855 100674 35753 48523 82132 57213 21614 35421 51711 14859 18135 14450 19237 22261 25316 25945 41096 24072 33201 36944 13507 34608 35974 21473 14661 21330 11060 6115 20411 10932
5-oxoproline 95670 86394 97731 119912 47580 74481 97488 108364 89321 116507 91780 148355 121481 85929 70130 232506 124820 140381 152196 150437 145330 85686 107689 75452 161934 145864 170329 165124 88935 199523 104998 200916
S-lactoylglutathione 152679 128166 161597 80257 155099 149478 80790 81793 193873 182722 127195 45103 142503 57246 177481 222030 81211 213296 155801 31233 103385 142814 88872 95183 111806 21528 41774 10014 80639 15549 61656 18556
N-acetylthreonine 9697 11679 9188 9379 4999 8447 12646 8608 8647 9151 9649 8069 12113 6619 10198 16599 11747 10365 9195 11316 11498 8176 9319 4897 9451 11407 13513 10917 4139 9698 7827 8413
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate 739972 855905 762075 630344 494578 635398 712066 637507 615574 780374 669693 637992 741002 538733 534505 644592 626101 774064 560229 582222 707208 419040 441240 349634 675581 570078 620137 417549 348993 435621 307842 485437
histidine 126846 102308 106518 114209 83277 98099 92900 107796 127673 110192 115100 103684 122939 154049 98407 163951 111102 176812 107440 130563 143184 84548 92113 70771 141389 151410 194718 176973 91139 147996 72959 129360
10-heptadecenoate (17:1n7) 1016742 890268 695466 1014644 386384 974498 1386250 1139813 781352 967952 906974 657765 741735 766228 796241 965375 616528 422483 816888 379637 336821 246238 542725 257767 587387 586795 612524 558303 429549 637321 350444 596291
10-nonadecenoate (19:1n9) 388220 378489 262585 369632 145485 333300 449268 414120 293134 321573 330285 239236 296388 288058 300250 402545 377658 245143 496204 239634 245310 157490 296754 158094 363629 389089 451699 357346 271979 448586 231465 417412
adrenate (22:4n6) 4064321 3676206 3287019 3527615 2038237 3171017 3389258 3888418 2911107 3330617 3045191 2578798 3383940 3441648 3172263 3222303 3262150 2608675 3126888 2673519 3455965 1316059 2726836 1362112 2943230 3754443 3035781 2763225 3629969 3299824 1894858 2865073
arachidonate (20:4n6) 16586272 17326198 14697645 18177316 8634923 14540407 17467748 16910054 15103883 15467006 16944854 14385206 16495040 17743944 16556267 18350780 14711192 14622703 14851984 16239804 14272558 9964598 14209396 9370758 14027636 16149927 14833017 16262041 11449772 14604390 11072198 14021687
dihomo-linoleate (20:2n6) 2600501 2321788 1735422 2033433 994512 2043402 2504399 2249462 1889151 2070573 1849704 1525493 1811146 1973375 1766705 2478999 1852411 1537536 2120893 1451864 1471656 810319 1515601 793699 1656037 1692474 1956849 1707119 1211114 1943856 1088600 1816564
docosadienoate (22:2n6) 173665 175681 144111 130448 80422 116673 163260 147622 125065 124470 124516 106536 132586 136055 141557 217170 100189 121955 112439 113601 106006 50555 109157 46994 113779 140487 121982 119851 95843 138361 67291 144497
eicosenoate (20:1n9 or 11) 2517328 2450726 1961060 2272849 877014 1999381 2797337 2424451 2061179 2265561 2138728 1604429 2038524 1978438 1947695 1922937 2138478 1886588 3045904 1557918 1877562 933742 1903571 905861 1991876 2127218 2284252 2064985 1522873 2678229 1320867 2848721
margarate (17:0) 1181935 978074 695408 1035885 538324 904906 1010615 1016564 780455 790578 804753 612716 776056 761683 868360 1507414 987380 840097 1131701 796255 803644 534000 926096 478332 1051187 1086826 1339416 985215 813853 1109299 707014 1090016
mead acid (20:3n9) 666232 598993 642644 800434 238654 664169 651942 628674 682196 505507 590883 538958 554368 494365 573744 329505 407584 313272 302366 300339 315643 179896 321048 201443 244899 229977 298236 358800 144738 211650 125761 240772
myristate (14:0) 5912559 5480877 3810068 5456259 1655637 5196145 7857639 4765211 5632874 4743272 5210331 4250784 4833807 4457311 4457217 4429723 3492687 1948849 3925430 1620622 1710520 1348526 2388249 1497738 3006038 2601420 2634646 2350494 1641459 2814645 1551674 2540766
myristoleate (14:1n5) 420084 360794 281004 410449 128028 475806 638213 340855 462133 446742 427385 339536 404154 436635 373352 308810 141299 60580 209719 55559 67424 51922 128877 57373 144358 112914 116778 66687 62584 125270 73267 138862
nonadecanoate (19:0) 213244 236060 173994 218462 91270 188246 208247 236319 145263 176160 154866 143738 197711 171736 187903 273324 205597 218262 258064 220112 203633 120367 200927 117670 226288 228485 274190 264903 154959 245308 161728 251815
palmitate (16:0) 86847576 81064024 57226100 89156056 37041292 77602296 95920824 73015352 85056784 71854400 80763120 60943476 72096160 63175376 67757256 80282184 58886208 41534808 62231028 38628080 42056352 31494900 45838724 29784582 54822152 49095296 52625948 47373940 33929176 51691936 32210092 48798100
palmitoleate (16:1n7) 33901684 30766612 23280686 35983632 11916452 36527592 48748372 28455648 35521948 32317306 36350876 25664316 29964206 29131000 29794944 22637294 13565871 7246071 15344193 7434521 7444709 4994653 9706018 5397247 10408491 10474396 10360613 10122156 6605713 10708343 6203494 9562383
stearate (18:0) 39255184 39593408 32918116 42972688 23346984 33508582 44561772 37540544 38110944 34801428 38363340 30039046 38022588 32135674 31994458 44936088 36974032 35176800 37201928 34679440 33924800 23206274 33058202 22047664 37078836 35109296 38367128 34231568 24209122 33432542 22446506 32884464
stearidonate (18:4n3) 141300 163290 118853 185771 76384 157977 167484 140976 125831 123444 139465 106215 108339 102208 118617 195525 96099 46840 85842 62728 46179 36264 78290 28743 54694 55855 56269 45369 33295 54534 35145 36127
1-arachidonoylglycerophosphoethanolamine 311304 429764 347075 837235 152910 305455 818480 529739 788280 354510 547586 335104 591230 240532 233386 469550 234160 303911 269005 247689 341106 189332 297256 110605 493034 230199 240180 190059 135890 208626 119837 175154
1-arachidonoylglycerophosphoinositol 547562 640169 314021 878194 137715 338952 741608 381086 725811 286770 550392 380311 565192 243911 268106 460943 405445 298661 354535 298614 453818 348955 301721 283201 417747 269109 276381 319872 188122 288098 93437 216970
1-linoleoylglycerophosphoethanolamine 61833 95452 51548 123200 49140 58802 180860 74222 141582 51362 101699 53899 130013 36549 52578 157097 68439 91711 61399 56305 96111 49927 65922 22207 103058 60695 63212 37912 36301 35224 22395 63401
1-oleoylglycerophosphoethanolamine 237013 329236 303055 669082 115534 211469 925847 310342 851703 281283 535882 322859 709259 185437 168172 512194 138735 258826 198939 228954 277471 171932 173886 135407 362663 158808 142765 149279 127893 137865 87309 146040
1-oleoylglycerophosphoinositol 56459 86419 67160 154199 35332 46481 145952 91809 53665 125158 77394 131594 55434 53748 96059 44165 40897 28229 48852 47983 36783 24774 26606 58081 38150 38244 27608 34922 32126 34169
1-palmitoylglycerophosphoethanolamine 720410 970762 820420 1644039 535330 619492 2182003 868423 2008884 816800 1400411 878277 1646989 562021 576783 1669738 588306 760342 663462 683402 923064 558863 541208 432476 1312417 587365 603868 588120 413090 610699 375760 518166
1-palmitoylglycerophosphoinositol 180771 277034 137314 370753 68059 134714 321319 176661 272203 117861 255206 236192 295689 116577 72416 294704 137686 167575 146915 103040 244077 120956 108296 100369 220577 101541 86494 106907 51392 92929 33339 78870
1-palmitoylplasmenylethanolamine 904809 951738 981005 2052106 412701 659961 2928218 1087685 2829496 936815 1591820 1022970 2253940 550529 527408 1797789 657669 988961 781659 905005 1154058 570344 599117 561104 1232309 536214 523835 607184 345093 488418 283486 418169
1-stearoylglycerophosphoethanolamine 419067 372419 514474 1441269 213640 329747 2215322 653719 1910445 346777 932939 367636 1572057 269827 222347 1612197 317535 609119 459608 433647 851033 307909 277487 270870 1010751 297120 291643 360552 273055 284566 225280 325059
1-stearoylglycerophosphoglycerol 151287 242026 159550 290303 102759 214234 379437 206219 272225 167026 290072 137595 279587 176956 146573 320721 106682 120887 144816 121078 141312 92644 128414 70252 252083 180573 147991 152719 114801 175058 88114 153237
1-stearoylglycerophosphoinositol 462949 859304 416984 1534042 267957 340179 1620984 585147 1362062 487144 1138266 618963 1129376 229407 245732 1009881 366121 418418 413136 427315 590868 510629 354830 390604 956695 241052 245906 241464 198401 250542 145344 300288
2-arachidonoylglycerophosphoinositol 124570 133692 78039 233681 25781 60410 344401 75384 182240 52742 162185 88601 251829 54074 73315 195490 73579 137725 97918 64946 141799 97848 55350 71949 111488 55233 39240 42032 30976 56880 35336 52179
2-linoleoylglycerophosphoethanolamine 40391 48218 94706 40021 132304 50794 64982 51622 80429 35174 90943 29650 115240 27494 68120 49198 62620 84791 32096 37300 33990 74771 37862 34649 44508 19599 32416 27371 50627
2-oleoylglycerophosphoethanolamine 80839 137645 133325 336391 57627 93287 278991 145631 271287 102136 207353 119547 282145 74445 71849 146057 71015 84258 93318 96061 123371 42650 102591 28107 148880 77607 69566 82483 47042 73737 35887 57358
2-palmitoylglycerophosphoethanolamine 77829 82335 72190 150969 28994 63398 202606 68689 172183 77723 122761 75385 142647 31548 54415 121797 45513 57885 55490 46076 88667 34619 46921 30434 79873 40397 34666 52934 35081 47251 32387 44369
caprate (10:0) 44960 49466 42174 32151 27899 42594 44468 35835 41021 34785 45227 40088 44261 48847 45012 44847 37863 29470 45540 27073 27746 25883 35786 33436 44882 46888 38833 32490 29560 37702 44361 36174
caproate (6:0) 19917 24452 18949 18248 16064 23485 13541 29861 15589 25839 21608 23207 25001 32224 22603 17282 21698 25160 17937 23567 34446 9226 19937 19202 17524 19297 22130 8209 20010 12576 12620
laurate (12:0) 528007 596814 476336 424256 252371 491953 575470 532172 524094 399150 427172 470517 484239 551979 443529 471679 296448 199864 298408 224399 213211 206183 245228 216232 368079 316081 282516 259729 215579 342158 229482 292618
1-linoleoylglycerol (1-monolinolein) 662084 614053 309939 400359 167721 823149 462591 607247 329197 366474 277902 245576 413891 699265 505076 428720 434322 262255 489497 400972 224312 259697 620945 210989 363041 484101 1236340 780325 488340 654265 435452 902037
2-linoleoylglycerol (2-monolinolein) 408881 363248 252471 305514 122184 530946 424287 435585 263924 280900 247401 216584 400671 421836 390858 396939 375834 290022 368898 411421 211769 177583 559231 170583 317914 450905 963222 628328 484577 534649 331912 694189
adenosine 5'diphosphoribose 272756 290254 286832 248375 433345 413235 277578 333585 195299 368807 283199 178936 197317 526728 450758 200070 368754 306272 266595 364847 262276 440500 474661 293534 170392 338879 279703 300083 464666 294736 384767 268802
UDP-glucuronate 163823 153982 104904 121782 76855 141840 88180 114114 161001 143828 152877 122358 153422 181226 139290 97221 120203 99626 70586 110360 90021 75019 110553 41843 76446 114807 107259 107813 104436 84067 105423 96884
maltotetraose 452242 484859 475235 222621 229333 345840 303244 275836 305434 467552 234519 267643 139945 264108 202031 292856 241792 202691 164595 173081 169278 165385 189458 145613 161068 120908 154154 178718 79041 83136 102409 145911
3'-dephosphocoenzyme A 48354 39579 26798 40666 25530 34169 34006 25896 38223 28756 20360 19642 26733 18009 34330 43309 23007 28821 24211 23287 16884 41239 27712 29257 22304 24788 20942 37294 35804 37653 26994 21662
acetyl CoA 25210 38533 32012 18465 39221 32976 23763 17528 23381 20057 21760 17068 25677 13580 25296 29765 30137 49953 38944 29861 20686 30143 41853 35948 40937 26666 37598 21392 28830 26213 34443 18393
coenzyme A 50147 48364 34628 42595 37118 46668 39858 33857 43222 34430 28389 38035 33971 23479 37768 42690 41898 43324 44119 46391 34818 65529 35562 71509 37334 38542 33308 73825 50445 61582 51211 46734
phosphopantetheine 21964 20228 20044 21172 12919 14781 21542 11175 21180 16217 17093 30976 27740 13273 17040 63205 18559 26614 20939 18564 17958 28087 14607 29127 24086 22647 21844 39952 27389 53968 25666 38076
3-(4-hydroxyphenyl)lactate 8907 11102 8408 9140 7474 10343 6831 8137 7224 10707 10057 10674 9268 10817 10109 11266 7425 9576 5131 5281 10555 4329 5366 3075 6190 7785 6391 7583 3826 5488 2993
p-cresol sulfate 9552 7052 6295 5446 4926 16427 21275 13341 38545 27704 45058
phenol sulfate 19832 24108 25062 40757 10544 26826 30199 26120 22659 38944 57089 34375 45643 57887 32365 28386 20098 38698 11844 8016 33045 7358 8208 10225 11836 7455 10489 14215 11344 3428 13199
hypoxanthine 858449 837779 799028 658547 455264 735540 907169 768744 821385 757945 776909 835842 915271 725661 623892 959528 850212 1000969 900535 892547 1019076 551202 774839 504891 930043 875682 912397 962672 527790 878328 493814 728793
inosine 2762371 2746065 2543617 1431076 1371788 2408938 2750798 2346277 2413235 2508169 2348727 2556774 2545501 2713433 2045835 2601896 2694950 3046520 2524167 2918018 3015786 1459927 2523673 1285282 2507090 2685454 2735422 2981653 1452253 2491805 1325980 2053353
xanthosine 16549 16952 20291 12268 9641 17892 16100 22334 18043 26919 14398 17578 20014 15819 12774 19024 12654 15838 15281 13065 15964 7652 7859 4685 15156 14043 16509 11748 11518 10624 6736 10713
adenosine 2'-monophosphate (2'-AMP) 32731 30287 21627 28313 9049 23092 27721 23668 31658 20168 19129 17150 25001 11954 11310 26852 16392 18918 13862 19600 22205 11249 14059 6775 20897 17426 17973 17063 7450 16680 6782 10330
adenosine 3',5'-cyclic monophosphate (cAMP) 11009 10810 8572 10183 4875 7705 9046 10852 9251 8129 9714 7323 9963 8410 8187 7495 9418 9015 7689 9750 9169 5583 10147 4777 7153 8854 10182 9960 4937 6479 4894 5358
adenosine 3'-monophosphate (3'-AMP) 70163 49696 31725 39051 41610 79896 35628 38568 97592 34720 25555 19550 36247 12550 8956 15175 40350 29762 35183 27614 34639 19597 17082 14048 18326 15026 12567 17278 7570 14107 7006 12099
adenylosuccinate 83950 90172 81488 158068 33453 95407 41648 85543 77513 104690 70825 57883 59370 112169 79714 6645 77761 51740 23818 64751 40197 35325 70391 12526 19054 60320 36674 57345 35827 31997 21607 20452
guanosine 3'-monophosphate (3'-GMP) 21267 12859 8218 9879 14251 16345 3839 7049 20299 7318 7119 3438 6151 9570 6707 7151 5487 6638 7060 4198 6881 3677 2847 5006 4253
guanosine 5'-diphospho-fucose 33707 30578 30756 33438 20809 30717 28095 30347 29690 35963 26954 30697 25807 29091 24846 27431 30736 37390 27364 35413 32650 21964 25288 16199 24257 29207 25078 25127 19220 21941 14275 16014
urate 74604 81461 66192 91748 80581 49126 98762 57375 120258 71831 103339 133351 148176 88427 70434 87993 71591 72035 50182 72358 62257 57827 79619 70967 91636 80504 81406 76552 91048
pseudouridine 21154 17983 18345 24844 10379 18973 18251 19983 21646 21747 20618 19855 20273 14641 13821 18200 19017 23880 14915 19510 25777 13558 17682 8011 16648 16838 18357 21866 11621 19025 8863 12524
uridine 455268 502361 476704 307680 305771 433688 515489 458236 467687 490825 489523 503262 541409 513420 434783 711013 402899 486932 413916 455215 442315 280979 346731 248709 513429 514702 504764 469231 393864 492438 374011 592280
flavin adenine dinucleotide (FAD) 203415 213198 191921 210569 126390 180266 200400 192897 185800 171545 186783 158117 200402 171635 155400 195689 178591 208106 168033 183495 194569 120813 174009 105729 181184 184883 198388 160637 100527 153721 98050 125698
flavin mononucleotide (FMN) 5558 3592 4274 4698 3743 9634 6421 6159 11515 5304 12692 6965 13877 10722 6857 8898 26059 4936 4491 8636 4779 6003 17494 14199 28505 6352 18821 5312 9058
3-indoxyl sulfate 26413 41200 24462 43874 12460 35736 36409 28018 35965 44420 111098 62613 46502 56578 57790 77205 42458 79751 42134 36150 103836 30128 41046 15729 33988 38056 40660 29439 20872 32175 15735 39541
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention index PUBCHEM KEGG
N-acetylalanine 882 88064 C02847
catechol sulfate 1928 3083879 C00090
hippurate 2136 464 C01586
cholate 5148 C00695
tauro(alpha + beta)muricholate 4743.7
taurochenodeoxycholate 5218 387316 C05465
taurocholate 5122 C05122
taurodeoxycholate 5243 2733768 C05463
taurohyocholate 5000
tauroursodeoxycholate 5002.6
N-acetylmethionine 1805 448580 C02712
S-adenosylhomocysteine (SAH) 1821 C00021
anserine 1126 112072 C01262
pentobarbital 4564 4737 C07423,D00499,D02253,C07422,D00500
12-HEPE 5236 10041593
6-keto prostaglandin F1alpha 4180 5280888 C05961
prostaglandin A2 4875 5280880 C05953
prostaglandin D2 4657 448457 C00696
prostaglandin E1 4600 5280723 C04741
prostaglandin E2 4562 5280360 C00584
palmitoyl ethanolamide 6416 4671
dihomo-linolenate (20:3n3 or n6) 5600 5312529 C03242
docosahexaenoate (DHA; 22:6n3) 5518 445580 C06429
docosapentaenoate (n3 DPA; 22:5n3) 5574 C16513
docosapentaenoate (n6 DPA; 22:5n6) 5625 6441454 C16513
eicosapentaenoate (EPA; 20:5n3) 5442 446284 C06428
linoleate (18:2n6) 5533 5280450 C01595
linolenate [alpha or gamma; (18:3n3 or 6)] 5450 C06427
15-methylpalmitate (isobar with 2-methylpalmitate) 5698
17-methylstearate 5987 3083779
hexadecanedioate 4650 10459
tetradecanedioate 3970 13185
13-HODE + 9-HODE 5270
2-hydroxypalmitate 5508 92836
2-hydroxystearate 5705 69417 C03045
5-methyltetrahydrofolate (5MeTHF) 1838 146 C00440
equol sulfate 3625
maltopentaose 1100 3710145 C06218
5-oxoproline 744 7405 C01879
S-lactoylglutathione 1271 1083 C03451
N-acetylthreonine 846 4651717 C01118
Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate 572
histidine 757 773 C00135
10-heptadecenoate (17:1n7) 5558 5312435
10-nonadecenoate (19:1n9) 5775 5312513
adrenate (22:4n6) 5684 5282844 C16527
arachidonate (20:4n6) 5525 444899 C00219
dihomo-linoleate (20:2n6) 5722 6439848 C16525
docosadienoate (22:2n6) 6017 5282807 C16533
eicosenoate (20:1n9 or 11) 5955
margarate (17:0) 5733 10465
mead acid (20:3n9) 5642 5312531
myristate (14:0) 5439 11005 C06424
myristoleate (14:1n5) 5338 5281119 C08322
nonadecanoate (19:0) 6073 12591 C16535
palmitate (16:0) 5619 985 C00249
palmitoleate (16:1n7) 5477 445638 C08362
stearate (18:0) 5886 5281 C01530
stearidonate (18:4n3) 5381 5312508 C16300
1-arachidonoylglycerophosphoethanolamine 5731
1-arachidonoylglycerophosphoinositol 5479
1-linoleoylglycerophosphoethanolamine 5725
1-oleoylglycerophosphoethanolamine 5928 9547071
1-oleoylglycerophosphoinositol 5577
1-palmitoylglycerophosphoethanolamine 5940 9547069
1-palmitoylglycerophosphoinositol 5573
1-palmitoylplasmenylethanolamine 6153
1-stearoylglycerophosphoethanolamine 6200 9547068
1-stearoylglycerophosphoglycerol 5826
1-stearoylglycerophosphoinositol 5800
2-arachidonoylglycerophosphoinositol 5456
2-linoleoylglycerophosphoethanolamine 5650
2-oleoylglycerophosphoethanolamine 5848
2-palmitoylglycerophosphoethanolamine 5790
caprate (10:0) 5092 2969 C01571
caproate (6:0) 2766 8892 C01585
laurate (12:0) 5288 3893 C02679
1-linoleoylglycerol (1-monolinolein) 6226 5283469
2-linoleoylglycerol (2-monolinolein) 5988 5365676
adenosine 5'diphosphoribose 964 4475880 C00301
UDP-glucuronate 594 17473 C00167
maltotetraose 965 446495 C02052
3'-dephosphocoenzyme A 2010 444485 C00882
acetyl CoA 1900 444493 C00024
coenzyme A 1600 317 C00010
phosphopantetheine 1624 115254 C01134
3-(4-hydroxyphenyl)lactate 1395 9378 C03672
p-cresol sulfate 2896 4615422 C01468
phenol sulfate 2150 74426 C02180
hypoxanthine 1313 790 C00262
inosine 1600 C00294
xanthosine 1075 64959 C01762
adenosine 2'-monophosphate (2'-AMP) 1497 C00946
adenosine 3',5'-cyclic monophosphate (cAMP) 1979 274 C00575
adenosine 3'-monophosphate (3'-AMP) 1268 15938966 C01367
adenylosuccinate 569 195 C03794
guanosine 3'-monophosphate (3'-GMP) 792.2 3522
guanosine 5'-diphospho-fucose 797
urate 769 C00366
pseudouridine 1104 C02067
uridine 1430 6029 C00299
flavin adenine dinucleotide (FAD) 2413 643975 C00016
flavin mononucleotide (FMN) 2395 710 C00061
3-indoxyl sulfate 2258 10258
METABOLITES_END
#END