#METABOLOMICS WORKBENCH joelmathews248_20170605_074103 DATATRACK_ID:934 STUDY_ID:ST000815 ANALYSIS_ID:AN001291 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 POSITIVE
#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
3-ureidopropionate 17792 20735 34115 24133 10808 24059 15508 18677 7038 14785 7673 12207 10634 10726 18786 17003 18721 33474 13240 20394 38465 9845 13395 11071 12616 11477
Isobar: UDP-acetylglucosamine, UDP-acetylgalactosamine 73427 65134 80604 69684 41920 66241 69217 76262 75503 85086 80122 83604 96183 102821 54244 98130 49689 90402 55389 66616 94468 27497 66928 25761 71255 75850 83921 60940 48946 69732 50960 52709
3-dehydrocarnitine 736666 771821 757850 835081 472428 634948 795754 735673 622367 824239 715961 791908 754462 804193 713863 615655 811024 923865 732666 1114297 1163924 775561 1133518 580405 866701 778587 791743 833580 551593 752125 560105 662587
acetylcarnitine 3350730 4776386 4034290 2778200 3491651 4089222 3875397 3037270 3429281 2631049 3457472 2995207 4417920 3290599 3038671 5210763 3954981 5953993 4780660 5952635 3744584 3783744 5888906 2589913 4989587 4735851 4981748 4718536 3187924 4189626 2955450 3742946
carnitine 1632648 1430351 1575286 1874100 1073066 1444067 1532961 2032479 1478235 1642265 1436559 1518616 1427362 1607637 1390511 1003038 1828874 2102964 1753482 1849479 2084655 1459493 1729462 1014318 1336675 1630321 1515579 1623456 1173444 1409842 844221 1332471
deoxycarnitine 140570 146349 123199 120483 131657 136163 149439 142503 98275 105689 105435 120118 106708 92127 76576 211219 273598 322999 258526 313872 306303 203601 247028 130453 142093 159011 165906 171356 147387 144838 113961 155700
oleoylcarnitine 157808 283628 278258 202077 243066 254528 156174 218887 95291 102163 90593 19160 276501 44786 213115 237883 86178 174430 131081 95533 84480 90049 319517 65644 252823 82773 147039 39422 120981 112053 40554
palmitoylcarnitine 503853 663918 630533 507586 614130 640680 408212 563316 247824 303196 221282 16484 561524 79986 338957 639259 329242 536832 369611 311262 384750 321760 783786 221388 723896 180157 377360 72943 295791 291637 80453
stearoylcarnitine 144864 178002 178645 115011 201813 175047 105589 153201 62985 83031 50818 117488 15084 91251 160653 131803 266344 206890 168202 179986 106904 268454 118276 274014 49736 105628 36215 99620 109288 28575
creatine 3150642 3112069 2513444 2417299 1849798 2523906 2934964 2729006 2671089 3299901 2863421 3139277 2933934 3728002 2861299 2510292 3097485 4095330 2741027 3116958 3307375 1620227 2961822 1598169 3865333 3268779 3517422 3400548 2045220 3196495 1918755 2975370
methionine 1132703 1101288 1132767 1235421 759929 996998 1306266 1075946 1345954 1137951 1228548 1042986 1257654 1085993 1079636 1405970 1034410 1330720 1123037 1261810 1396039 916024 921860 580083 1143771 1261150 1198511 1274284 839022 1188285 716272 982122
methionine sulfoxide 16203 25929 17381 17100 23472 18601 21406 18897 23943 20885 25046 19672 18219 17750 22633 25981 20215 32677 27027 28561 36520 17317 20584 9367 12355 24155 21584 26695 21292 12555 8633 18952
taurine 575855 645910 686559 571457 618825 618721 629581 600214 564348 586152 559326 539112 532641 512652 502768 541029 478824 539353 439710 513352 522916 391386 497548 348023 409249 446834 393148 433704 303530 415836 292035 321899
glycylleucine 27032 23383 27266 22312 21459 22776 21935 25674 14932 18429 21399 22088 28335 31991 20166 31075 15541 16158 13029 28150 24652 17571 15502 13169 20168 29730 13661 21584 12219 23222 27202 9810
glycylproline 19547 23970 21660 34334 15713 19277 27474 34345 25884 24213 22852 24603 27557 26350 22635 35410 16203 23009 17724 24200 24283 13183 16477 14703 25912 22234 23334 24047 20454 26142 13254 22913
pro-hydroxy-pro 34919 33364 37369 36370 31416 38408 48250 42335 29116 40137 44660 35347 46024 28983 28008 47754 18093 50396 34654 40173 43504 28008 34202 26683 45273 31069 36335 44312 19518 37686 25322 27489
prolylproline 27172 45134 41315 51861 24274 21742 63472 33022 54671 38448 32814 45849 59139 28909 24744 56703 28635 37630 38683 45130 51110 31544 23609 37659 46890 37729 25766 35742 29408 45998 18796 28339
prostaglandin I2 1248357 1290147 1062796 1347864 585033 1007993 1285384 1215075 1379668 1170056 1289839 1130255 1153885 855187 902257 1177618 1081847 1070809 1182118 1192612 1255940 832105 915287 831872 1050169 936778 946474 958612 659549 1049149 595819 770919
butyrylcarnitine 135808 177400 115623 106977 146790 151662 125185 142339 132829 103953 145326 114081 159741 161546 137031 131088 175549 168162 193886 210329 201932 185713 235688 109783 135362 229195 187667 190866 98582 140761 104399 159429
hydroxybutyrylcarnitine 67834 102563 154165 102478 221998 117246 114799 98589 73230 90073 83539 94106 212208 247973 104153 378262 77288 95269 66706 75097 63879 47796 73240 39880 229177 131118 114022 100550 123121 175342 146801 99959
propionylcarnitine 221409 269841 224949 213004 163063 289871 261199 264258 230337 250205 253377 229816 235331 255847 237502 338372 405488 495129 329647 423329 439101 363300 350079 187387 261972 295658 311427 356781 265599 286078 180167 234142
ergothioneine 331425 404765 429406 267719 603004 504492 476208 381437 283456 360859 302227 333078 436281 279080 214866 277647 425991 511372 419741 415209 579977 274499 427250 193826 287016 283288 246996 328690 155471 268975 177300 156680
stachydrine 66107 74630 76131 95298 52342 76393 74635 76408 58498 40987 42840 56163 32345 15078 26799 57085 80759 94831 70520 76546 77214 31079 44712 23352 27319 33839 31766 40972 9596 39616 7631 14889
gamma-glutamylglutamate 182882 149081 128121 192739 52956 105797 164391 163557 169343 160443 174946 191662 142824 83002 84060 208444 278911 279882 278259 306656 356594 116847 209886 119538 257453 238547 235488 266405 79999 242120 74403 211904
gamma-glutamylglutamine 76529 89996 107958 121619 61923 67798 108753 121637 92277 120602 125861 140860 149862 136633 113240 228409 105476 143634 119445 153073 163070 71461 107898 74802 185787 174334 173622 178803 142858 228091 154772 255197
gamma-glutamylleucine 36763 37262 32072 30499 27335 28899 30694 24485 30463 30501 27986 24233 21530 21300 19584 54794 27370 36059 26154 32571 54828 16891 23008 19349 28774 28252 24280 34834 11825 28933 15423 20371
gamma-glutamylphenylalanine 11826 10718 6977 13679 10320 6354 8920 9288 12118 6868 7809 13111 6546 18952 11461 9218 4684 8119 15233 7740 6657 16239 13142 14069 12777 10835
gamma-glutamylthreonine 12075 9202 7348 11122 5414 9216 8496 13201 13415 9811 17842 9061 8691 8770 5237 20748 13140 17581 13178 12687 28675 6457 10205 6514 12061 10865 12999 15237 9355 13902 7012 14955
gamma-glutamyltyrosine 11256 8207 7609 10663 5980 10336 9312 7808 9225 8375 10726 10975 9933 8039 6330 15118 7791 10604 8425 11594 17244 5507 6958 7128 12111 11006 8957 12537 5749 8975 3714 7209
glutamine 995132 1158174 1172661 1320988 606761 908501 1310134 1408245 1097341 1443509 1230311 1488954 1456363 1499911 1308962 1700384 896244 1301438 1105343 1074161 1252942 726343 1099066 405175 1648404 1388458 1373012 1362367 1177571 1411765 1242296 1929038
cysteine-glutathione disulfide 17293 28762 16497 33243 14826 25073 46047 35723 29436 23573 29253 28849 40478 28387 14617 30955 17522 69990 30492 19511 58773 8104 13961 9590 32459 21232 21334 26880 10523 15392 7918 17061
glutathione, oxidized (GSSG) 3118237 3489678 3090333 3136254 2136630 3104230 3304576 3219230 3675062 3906059 3735049 3672410 4015468 3380626 3020601 3501349 2767616 3412003 2697203 2999667 3707940 1738032 2811827 1201882 3339491 3036115 3047058 3279892 1947677 2726993 1405717 2259701
glutathione, reduced (GSH) 981080 597900 1035152 761765 852033 564059 522439 436404 1247621 1343708 949260 1395641 942176 1654444 1567674 2564136 1097834 644419 747305 941082 435897 2123188 1044786 1882614 1075115 1526764 1322498 2018494 2254489 2258777 2259071 2069461
ophthalmate 62520 60281 44390 56266 35929 48441 58916 60391 26435 32136 27263 24592 63902 109583 70933 46290 97449 129489 92551 123540 172243 56020 84551 56647 194605 145106 136833 105552 231322 214363 227331 271421
S-methylglutathione 119566 122127 113910 117831 53123 108880 99214 114431 126741 141757 121249 132120 95245 101690 88952 75975 108437 106267 80434 108397 127462 59465 100534 49262 76949 91161 85021 101426 42065 82201 41121 56517
choline 1717431 1697576 1461440 1728189 882707 1280123 1556721 1542268 1444519 1509242 1708883 1739986 1536481 1159855 1075601 1537069 1467052 1680195 1592743 1453693 1740776 995093 1421297 845855 1668650 1415834 1263295 1377765 847746 1285996 781576 1303148
choline phosphate 704948 597933 468285 532458 252384 484160 536304 524528 523924 542522 471484 434540 465322 366191 287288 515586 633961 634982 626629 618318 689067 397393 524279 239439 548897 578692 531641 585907 329234 510814 260106 471414
cytidine 5'-diphosphocholine 45785 48913 52501 44539 52400 58940 48515 53912 40758 39409 39943 40591 62974 44693 46334 50892 38031 63069 38872 42943 36820 30737 45675 21205 32056 40332 40697 39020 51881 36323 26184 33319
cytidine-5'-diphosphoethanolamine 72127 68127 67336 71259 42462 66807 72637 81432 74663 67030 63158 66734 63295 52728 66486 59158 49308 65055 63249 58126 69131 39344 69004 31807 68157 54338 54282 44834 41929 56133 33706 48105
glycerophosphorylcholine (GPC) 4813727 5171112 4662194 5113025 3473613 5048283 4665204 4759690 3810098 4524542 4457227 4111938 2709723 3207603 2967070 2991072 3579680 3931870 3556652 4049665 3930470 2446249 3646251 1936068 2722548 3010112 2846392 3557510 1544198 2529731 1609385 2081887
betaine 531838 595365 597377 478983 509167 595183 616821 559319 416310 499168 446178 429285 689198 613177 491356 1147472 575785 944586 743168 745323 837013 455610 577766 279531 540274 633550 521145 578862 462678 740075 362368 439700
threonine 140491 148203 139815 144022 89626 132047 138901 133119 184099 179914 172868 164772 174041 139225 131474 164380 136774 184200 134578 159085 230623 108034 144179 80643 170499 165225 168762 177083 153587 161753 96453 151870
heme 164297 203775 299062 175841 336159 203587 140439 365600 73313 213660 61781 468435 11003 39966 115901 85938 731556 87956 80976 1058751 45569 124904 49893 349341 14201 64323 9711 43965 11384
succinylcarnitine 17383 16095 17870 17603 9017 12246 18284 19831 15381 18737 14685 16715 15381 15044 15094 21633 16475 14098 13056 14689 24223 9112 10420 9864 12378 12543 13775 16121 9050 14441 7633 14971
pipecolate 49041 64986 63606 62694 31939 63610 62948 63160 71501 81181 72865 70785 90184 84715 66304 55327 39827 53901 34544 50954 50518 27885 36980 18094 40049 41728 41404 49312 27094 38675 18186 33982
1-arachidonoylglycerophosphocholine 210116 89107 41257 55475 20765 61044 171412 46453 119988 102275 14686 82001 4560 30762 80768 17653 41603 81464 69169 148834 18489 42134 38647 17970 7489 26355 4860 23099 7487 4256
1-arachidoylglycerophosphocholine 27391 20299 12342 18356 12169 26645 25764 16526 24214 4651 10636 2800 10604 37117 13769 18855 16528 9917 23663 9942 20762 13424
1-docosahexaenoylglycerophosphocholine 89321 41084 29916 21683 21441 72839 33105 85397 55674 4195 78126 4653 25667 76517 7757 27191 62708 47157 75770 8984 16038 33062 13188 5567 20415 4506 12160 8257 225
1-docosapentaenoylglycerophosphocholine 36420 28034 17329 21161 13375 26184 52130 14647 38386 9404 9342 18838 3550 26123 10463 10643 7264 10292 20574 6630 11275 6540 9047 15226 3936
1-heptadecanoylglycerophosphocholine 77178 16301 6237 12568 26008 12996 121508 8615 82178 5979 121913 4538 8232 7529 20406 43370 4907 4602 21207 30371 15786
1-linoleoylglycerophosphocholine 340909 201669 137263 154730 87165 136882 430902 125744 283686 136336 40907 183190 18333 105268 261644 67671 94057 175747 170785 512686 61913 102344 82675 45376 26822 65526 23123 54862 27661 16512
1-myristoylglycerophosphocholine 206044 89891 101684 95573 43183 77530 153390 104160 103281 100354 19763 4742 99870 7328 50743 75790 30027 113659 94857 79138 186992 25854 95956 51167 32025 11137 39504 8589 29965 18108
1-oleoylglycerophosphocholine 498334 150441 233684 140230 88834 129564 710721 221879 545904 180178 33406 251075 7172 66895 282259 29866 133386 124208 103440 281353 22992 164870 73811 60991 18334 86795 22633 100215 50825 5207
1-palmitoleoylglycerophosphocholine 300715 170493 170865 115312 62908 113448 365633 134433 368056 274245 34959 356326 14924 111599 219927 26644 76169 143914 154593 262164 27042 85530 101509 28316 13932 56582 15344 51586 20172 6924
1-palmitoylglycerophosphocholine 4163002 1171993 1783402 941170 1415968 941722 4228292 1649999 4355552 940496 265813 69534 1335808 88942 660264 3587876 348661 1418191 1204591 852015 2598009 287864 2312215 720185 889142 195227 1015661 237690 1674032 5966 1034917 63978
1-stearoylglycerophosphocholine 3232742 1628040 1213008 1580684 1431170 1334622 3744637 1365872 3578202 876968 475642 36791 1332640 114073 803894 2821949 607673 999907 1150012 700383 1469308 437323 1704061 608475 775820 230072 850806 215069 1199487 4181 718504 104940
2-arachidonoylglycerophosphocholine 644604 301877 390501 276234 199483 261752 757561 342611 627174 501742 71666 6104 622903 27483 230805 596288 106934 338408 576723 600211 754367 95812 296818 483071 121117 51246 162320 41334 155282 92390 21321
2-arachidonoylglycerophosphoethanolamine 1555481 846181 981659 802743 570989 749075 1225271 894313 1515824 1161164 266760 36708 1216007 118328 696541 1184559 513705 856452 1392479 1274454 1505345 513967 942757 1382068 454113 235038 628978 205719 609178 26433 426651 129369
2-docosahexaenoylglycerophosphocholine 508244 214035 287031 162093 153179 179732 540304 255090 361221 324220 40846 6446 416131 18292 161414 446750 58813 230372 303157 327708 453196 54498 240671 233513 96674 33971 117535 28762 130112 64779 16932
2-docosahexaenoylglycerophosphoethanolamine 1931696 1006670 1241813 936200 784630 922636 1622120 1083449 1498067 1309685 302611 44337 1502728 126075 965945 1650545 519749 1021195 1495041 1256714 1682891 541073 1215383 1340876 603783 252588 745293 214868 722620 20049 510961 141926
2-docosapentaenoylglycerophosphocholine 219907 95717 102905 73247 58701 94193 312855 85450 174301 136052 20426 174970 9066 71290 165716 19728 47860 105668 96641 122870 17274 46489 85806 16746 27832 23582 11820
2-docosapentaenoylglycerophosphoethanolamine 1598425 780098 781997 701131 584914 827302 1581940 637880 1278293 896710 220857 1185179 73149 661578 1211251 301447 371919 944008 662694 1043146 318383 498356 805697 229020 99938 273120 86796 295491 6251 154539 69510
2-linoleoylglycerophosphocholine 366702 189766 204768 112130 139701 138073 352822 166848 344620 272404 36866 323479 18214 106014 406913 68342 207643 355801 346959 498622 59486 178193 248085 61267 26173 101299 27723 113218 53416 19481
2-myristoylglycerophosphocholine 194441 120839 157270 112643 78259 135073 145642 150409 90331 85295 29717 89881 8273 75121 71891 81542 142584 104325 97473 163261 52395 182580 59359 71862 17701 46195 10823 53949 34548 6556
2-oleoylglycerophosphocholine 561763 216983 163235 162427 236725 210880 683732 176040 568222 86815 41746 11489 128611 8548 154086 476292 65170 158551 83910 77728 220179 41133 328800 68500 70163 25624 139587 38385 221305 155796 11098
2-palmitoleoylglycerophosphocholine 713568 355641 513991 335754 264197 401216 604288 488302 381374 427407 80644 452356 29817 273514 306021 118656 404072 318031 294043 528806 99930 419402 180148 161659 49019 156192 33701 159441 111450 16951
2-palmitoylglycerophosphocholine 1688333 473693 611716 627497 557243 520336 1625758 517492 918655 299180 105686 20068 496998 32028 314283 1124974 226264 510363 374692 314755 972729 200685 835501 282344 341383 91103 401677 82193 451681 3031 358563 35536
2-stearoylglycerophosphocholine 258087 94154 29486 102984 71662 93873 473463 34209 328578 9274 23266 24073 9825 55968 172209 36962 35611 14279 9433 47150 27699 135481 17638 18383 49747 11231 56906 38608 6590
nicotinamide 3955983 3768320 3523930 3471041 2047263 3691668 4071257 3218574 3465167 3273096 3320415 2912541 3279106 2752400 2843858 3042952 3196818 3502789 3452837 3391311 3719417 2499320 2728463 1673114 3178883 3610465 3014460 3255858 1812538 2977138 1571116 2588425
nicotinamide adenine dinucleotide (NAD+) 6998 8302 7987 6851 4507 7341 9275 6316 6428 6320 6184 6742 7791 6397 4592 15341 7376 8515 6251 10062 12853 3188 7804 3771 6933 6816 7326 8288 3727 6793 3109 5428
trigonelline (N'-methylnicotinate) 45651 52877 43351 41824 53347 41776 37671 46273 45895 42809 44788 45834 27430 29510 27797 34447 46375 40168 38955 41305 58083 40511 45010 24593 18043 26323 26919 31892 18489 29733 17143 24012
pantothenate 332252 375828 340402 335640 246248 384126 448134 325775 389109 362432 384227 355654 447631 421303 341217 412997 300442 319670 260782 293983 425847 167907 276702 168146 345028 309628 320764 346157 196901 291517 174571 242219
phenylalanine 5321396 5252983 4638902 4856974 3189527 4433756 5343863 4931185 4916502 4383584 3907614 3902491 4962588 4360492 3779926 5703668 3389079 5093984 3287463 4438763 5790116 2781672 3480483 2014466 4238867 4452177 4104880 4590187 2780535 3938400 2187487 3095771
tyrosine 1896222 2105015 2005929 1867414 1377716 1897798 2053950 2031044 2239871 1998532 1859282 1742188 2251562 1824333 1657932 2292001 1714906 2363665 1514792 2022745 2774297 1146736 1581829 941873 1991890 1956135 1968373 2105017 1276404 1885799 1097018 1257303
5-methylthioadenosine (MTA) 83148 98448 81400 108993 59987 80733 102712 77766 91875 74175 88921 77230 107296 100478 70216 82729 59325 74524 55956 73867 79408 46246 61639 42569 74168 79130 80820 74867 52658 72433 45425 62302
spermidine 91750 97255 87589 80007 70124 82235 85179 92173 103214 92658 114261 171797 110204 113463 67538 97134 78802 136722 94665 147669 138526 80138 87292 72023 101362 138790 119970 150705 84339 139019 98624 123872
inosine 5'-monophosphate (IMP) 81221 66569 58779 97185 38257 49698 43555 50317 79699 63795 80045 67412 66828 60601 35907 40184 34846 30260 35120 30215 31935 20345 6319 27889 35172 22405 15869 20431 15763 17406 17842
adenosine 146597 119007 148709 110965 46448 103153 121168 117180 140406 106583 133523 132236 139445 92247 130477 62162 181323 90578 90218 244410 128111 92925 160343 72151 49649 163898 110288 139658 62841 81277 64088 41150
adenosine 5'-monophosphate (AMP) 2200880 2103104 2054409 3802054 1850873 2716212 1133754 2596621 1862915 2264946 1618058 1010163 1071756 2543341 2226008 252245 1488144 1017647 573515 1216808 856651 1514959 1725951 959072 436206 1061812 777262 965000 1214832 640607 1076141 392384
N1-methyladenosine 16291 16135 16065 17743 7879 13722 14347 17565 11288 13475 10450 11444 16241 15168 8043 8965 14338 19439 14972 16768 11104 11457 15116 6746 9334 13532 8882 9895 11272 11305 10029 8914
guanosine 127734 129579 150448 52567 68721 101088 190502 108023 121434 100820 129667 175721 169162 118989 93786 182106 170823 212355 207382 211374 229955 83799 159043 104506 200756 184526 191218 203478 84202 193620 77700 168431
guanosine 5'- monophosphate (5'-GMP) 185016 181606 177748 277222 148795 218490 134794 201451 164852 165247 143232 114987 105985 188344 162905 8017 158240 142199 85983 147676 118225 129376 178980 90324 52425 118862 100449 121407 101408 75668 93643 38762
cytidine 302921 279592 248116 260729 121854 234695 299860 275046 374399 320025 340673 352646 372975 311755 235153 381068 226841 297893 258800 239875 363763 140314 209166 132817 338601 259317 317191 275175 147206 297504 150895 268291
cytidine 5'-monophosphate (5'-CMP) 179050 166479 166357 182463 110391 157812 158981 185783 162223 193887 173079 187338 176304 222395 197717 116482 165958 163053 149778 199110 183161 130340 183124 112466 153004 186335 178692 187226 160982 169110 169872 165308
cytidine-3'-monophosphate (3'-CMP) 55178 36984 41369 19987 33472 54741 26224 30635 62766 29323 21526 22396 32683 50247 38336 50757 39629 57115 12176 18668 16211 18003 17034 12086 14156 8012 12145
uridine monophosphate (5' or 3') 116061 106332 115687 133880 85180 112885 79599 116982 113254 143968 98541 86746 89459 162277 126404 16886 95402 97146 64400 97852 82533 81426 104017 77962 57260 96457 75663 91122 102000 74741 106856 68619
riboflavin (Vitamin B2) 11984 11679 10848 12309 7412 13096 16022 13329 9864 11038 14578 11633 12810 8376 9266 17251 9644 15302 10813 12193 18250 9637 11536 6296 12766 11964 12094 11418 5453 11853 7687
sphinganine 185388 142319 157349 177466 80191 136700 163426 171141 255411 198299 96371 6668 302386 26992 202462 282676 63651 123637 113113 81420 138516 98527 135011 93482 210980 31578 94612 24683 159941 151893 34611
sphingosine 1259058 1163423 1100740 1272031 647920 951707 1223887 1228521 1196672 959950 501681 25231 1262926 106210 1305911 1002834 488318 953572 738589 561984 1158666 649035 892490 558631 1143567 268897 633292 99207 590341 483518 135656
corticosterone 10795 11282 15014 15673 12798 11543 13381 14309 11857 16655 26239 22143 14201 29282 11308 18996 14317 17439 18676 9792 22958 12211 13757 13726 14960 13967 13439 26649
biopterin 9762 8829 7318 7976 7453 7994 7880 10975 8849 11613 8945 9994 9742 10374 10980 11286 8116 5352 7494 9436 7863 6196 9486 4542 6827
C-glycosyltryptophan 113548 109376 113537 116765 62109 107390 114185 109628 106232 112210 107615 103230 112577 109229 89123 111445 100409 118500 90000 117495 123313 63629 92163 56213 93419 107380 100459 107353 61645 94218 50779 70770
kynurenine 19361 20601 33654 16626 15869 23056 62869 12988 29000 27665 20031 30718 37236 20124 31054 20947 59395 24602 48931 50058 31377 43808 11934 33890 29566 30003 35815 24140 35165 30457 39145
tryptophan 1181950 1130566 1027637 1046989 657476 1020387 1158470 1135324 1189295 1201145 1076004 1053400 1324737 1213168 979125 1400833 1012545 1349378 846303 1247098 1760605 689508 910604 445242 1133710 1135960 1101890 1301430 671919 1177469 601209 888891
5-aminovalerate 93059 105514 93282 72780 63182 124364 117063 90432 133999 103695 118209 101953 118852 60439 72610 123295 90147 129967 108847 174252 109121 32314 63922 97346 84242 31762 100054 65908 48842 62118
arginine 570114 568560 574727 607889 505781 544254 616622 624248 633626 568873 620682 593015 629380 578703 594379 665957 575523 622221 586607 602418 607777 554436 598461 426044 634647 586719 609139 605201 536159 599510 476598 578603
citrulline 60873 66847 61154 54012 38733 53869 62789 57038 91869 101037 113462 90779 132990 112138 91497 138346 53459 82547 49013 68765 104626 33156 58629 24581 80329 95400 84532 102861 142292 95511 156356 231870
dimethylarginine (SDMA + ADMA) 47669 34963 36817 34139 26969 27798 40725 30461 38918 40796 41716 38182 38750 41168 36491 45157 38451 31519 39547 38942 43091 20155 33409 18585 34566 29616 41313 39462 32154 39306 33903 39633
homocitrulline 16562 16005 15329 22025 9334 12649 18419 20171 25856 22054 16471 11619 17472 12623 17676 26909 14537 17946 11530 14178 15069 16685 5529 16805 15769 11725 14274 17653 10930 15402 24790
N-delta-acetylornithine 61412 77340 80662 82578 74129 73840 87517 74987 97275 102941 121370 97173 94016 83084 69210 91876 50192 70200 45439 70349 88043 35916 43108 34667 55687 57917 51865 61837 63514 29760 52635 91735
proline 2094550 2224157 2193410 2276639 1310690 1783230 2209793 2150771 2409639 2194362 2179063 2406783 2234668 2042520 1915299 3035011 1855582 2438209 1876966 2433707 2566156 1407135 1832174 1191101 2082916 2164643 2042765 2374288 1449843 2289748 1191765 1751345
2-methylbutyrylcarnitine (C5) 79348 97742 76169 63957 59870 90319 89166 57822 57777 58917 75187 47499 52896 62556 62426 87788 69134 80221 52480 65407 106347 35931 47368 29167 35248 48352 43472 42419 19376 44489 13626 19132
hydroxyisovaleroyl carnitine 119716 155932 130461 139344 118661 163161 159947 122354 112686 93094 119825 93208 96321 95052 93671 199451 127676 113951 98925 112490 129076 82733 101393 48957 78694 94353 75553 102920 49394 99522 35209 78888
isobutyrylcarnitine 86191 99776 79680 61624 54188 95920 82185 63502 71464 64229 83271 65659 72911 106828 75272 96803 78763 92889 64851 76728 127952 48716 59412 28582 53855 60151 60853 63062 31284 63669 23294 19401
isoleucine 3451543 3414086 3364786 3370794 2677101 3226513 3907248 3344724 3854875 3411853 3337665 3153768 3792304 3252510 2687849 4973155 2676021 3791345 2434125 3015757 4263279 2238308 2581475 1510859 3114596 3044126 3031677 3513380 2064507 3129505 1682903 2264459
isovalerylcarnitine 120263 172956 111262 115127 96612 127719 134267 111002 99054 81133 112868 70017 81292 98928 101559 177666 98493 112915 85244 102596 149613 57629 71438 39014 50962 61077 60825 53400 24848 63518 16916 28927
leucine 6446336 7191020 7242138 6990892 5527408 5816964 7280538 6673701 7810368 6767718 6393109 7011022 7668019 6551478 5694030 9114371 5353752 7907996 5371662 6467011 9537028 4560894 5652049 3240463 6552838 7468520 6384608 7527592 4171767 6817604 3370761 4811841
valine 3650928 4241610 3925797 3790874 3047981 3688065 4540955 3951479 4227030 3998119 3934736 3677512 4126461 3794201 3123725 5039564 3057051 4297091 2911808 3667525 5084256 2286331 2993422 1806260 3433712 3688303 3535818 3689346 2263249 3382946 2106512 2630740
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention index PUBCHEM KEGG
3-ureidopropionate 1062 111 C02642
Isobar: UDP-acetylglucosamine, UDP-acetylgalactosamine 963
3-dehydrocarnitine 1020 6991982 C02636
acetylcarnitine 1203 7045767 C02571
carnitine 702 10917 C00318
deoxycarnitine 759 725 C01181
oleoylcarnitine 5202
palmitoylcarnitine 5179 461 C02990
stearoylcarnitine 5300
creatine 758 586 C00300
methionine 1252 6137 C00073
methionine sulfoxide 729 158980 C02989
taurine 687 1123 C00245
glycylleucine 2236 92843 C02155
glycylproline 1115 3013625
pro-hydroxy-pro 960 3952518
prolylproline 1500 263469
prostaglandin I2 4999 C01312
butyrylcarnitine 2007 213144
hydroxybutyrylcarnitine 1475
propionylcarnitine 1589 107738 C03017
ergothioneine 847 3032311 C05570
stachydrine 860 115244 C10172
gamma-glutamylglutamate 1036 92865
gamma-glutamylglutamine 806 150914
gamma-glutamylleucine 2744 151023
gamma-glutamylphenylalanine 2846 111299
gamma-glutamylthreonine 977
gamma-glutamyltyrosine 2073 94340
glutamine 684 5961 C00064
cysteine-glutathione disulfide 821 4247235
glutathione, oxidized (GSSG) 1535 65359 C00127
glutathione, reduced (GSH) 1274 124886 C00051
ophthalmate 1457 9817431
S-methylglutathione 1610 3605667 C11347
choline 674 170746 C00114
choline phosphate 695 135437 C00588
cytidine 5'-diphosphocholine 777 C00307
cytidine-5'-diphosphoethanolamine 765 293 C00570
glycerophosphorylcholine (GPC) 694 657272 C00670
betaine 721 247 C00719
threonine 713 6288 C00188
heme 5057 C00032
succinylcarnitine 1401
pipecolate 1120 849 C00408
1-arachidonoylglycerophosphocholine 5554 C05208
1-arachidoylglycerophosphocholine 6100
1-docosahexaenoylglycerophosphocholine 5518
1-docosapentaenoylglycerophosphocholine 5584
1-heptadecanoylglycerophosphocholine 5750
1-linoleoylglycerophosphocholine 5574 11988421 C04100
1-myristoylglycerophosphocholine 5481 460604
1-oleoylglycerophosphocholine 5700 16081932
1-palmitoleoylglycerophosphocholine 5524
1-palmitoylglycerophosphocholine 5671 86554
1-stearoylglycerophosphocholine 5844 497299
2-arachidonoylglycerophosphocholine 5524
2-arachidonoylglycerophosphoethanolamine 5525
2-docosahexaenoylglycerophosphocholine 5507
2-docosahexaenoylglycerophosphoethanolamine 5512
2-docosapentaenoylglycerophosphocholine 5532
2-docosapentaenoylglycerophosphoethanolamine 5548
2-linoleoylglycerophosphocholine 5544
2-myristoylglycerophosphocholine 5450
2-oleoylglycerophosphocholine 5640
2-palmitoleoylglycerophosphocholine 5482
2-palmitoylglycerophosphocholine 5604
2-stearoylglycerophosphocholine 5780 10208382
nicotinamide 1267 936 C00153
nicotinamide adenine dinucleotide (NAD+) 1370 5893 C00003
trigonelline (N'-methylnicotinate) 757 5570 C01004
pantothenate 2218 6613 C00864
phenylalanine 2056 6140 C00079
tyrosine 1516 6057 C00082
5-methylthioadenosine (MTA) 2427 439176 C00170
spermidine 533 1102 C00315
inosine 5'-monophosphate (IMP) 1310 7140378 C00130
adenosine 1650 60961 C00212
adenosine 5'-monophosphate (AMP) 1210 15938965 C00020
N1-methyladenosine 1356 5460178 C02494
guanosine 1676 6802 C00387
guanosine 5'- monophosphate (5'-GMP) 1300 761 C00144
cytidine 1065 6175 C00475
cytidine 5'-monophosphate (5'-CMP) 887 7058165 C00055
cytidine-3'-monophosphate (3'-CMP) 1181 256622 C05822
uridine monophosphate (5' or 3') 1079
riboflavin (Vitamin B2) 3111 493570 C00255
sphinganine 5175 3126 C00836
sphingosine 5197 5353955 C00319
corticosterone 4856 5753 C02140
biopterin 1555 445040 C06313
C-glycosyltryptophan 1912
kynurenine 1902 846 C00328
tryptophan 2445 6305 C00078
5-aminovalerate 860 138 C00431
arginine 650 6322 C00062
citrulline 715 833 C00327
dimethylarginine (SDMA + ADMA) 812 123831 C03626
homocitrulline 832 65072 C02427
N-delta-acetylornithine 836.2 193343
proline 796 145742 C00148
2-methylbutyrylcarnitine (C5) 2439 6426901
hydroxyisovaleroyl carnitine 1683
isobutyrylcarnitine 1941
isoleucine 1614 791 C00407
isovalerylcarnitine 2533 6426851
leucine 1674 6106 C00123
valine 1040 6287 C00183
METABOLITES_END
#END