#METABOLOMICS WORKBENCH joelmathews248_20170605_074103 DATATRACK_ID:934 STUDY_ID:ST000815 ANALYSIS_ID:AN001290 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 Single quadrupole
MS:MS_TYPE EI
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
alanine 74306328 91556104 76403784 92227184 37771100 77555368 84233880 84069176 104225384 107323736 93992960 97218560 81711792 92743568 101034304 137492720 63178004 94958112 67542912 76742400 92136984 46896680 69719104 32763976 76475352 78191128 88912736 99705640 63514744 76470000 46598648 77578880
asparagine 1229525 1522822 1134810 1661934 545353 984280 1053939 1008252 1525550 1659955 1305997 1542996 1558267 1767557 1553414 2394940 980095 1624289 1003135 1379746 1864444 810706 1139838 397951 1584223 1717302 1658571 1989746 1000543 1410551 899197 1624754
aspartate 69661816 54158120 34993712 53698716 15676172 35598344 38613356 50244608 71879616 61873216 53796380 54906000 33731048 37389652 41889928 37007332 59854016 71763152 59835400 69198232 94381544 41503736 64690608 27183338 48978456 60863640 64265292 75587048 29144086 46934372 29823472 64811616
beta-alanine 622186 339788 480908 212531 126550 454684 300709 458992 345828 596548 345274 392096 357927 526989 279349 468155 580681 622445 506658 615312 338628 224765 636116 178920 263915 474652 486057 548147 320654 440985 211697 321843
N-acetylaspartate (NAA) 50255 60190 99688 45294 45150 134781 97029 66867 85277 29783 35476 49615 61092 74195 44470 46962 75823 32122 84009 116498 58354 43098 33396 82789
erythronate 85942 153243 109919 99474 78357 140224 118594 112882 92286 106063 106794 42769 100763 105129 69859 83432 65868 86769 61625 83166 88225 46819 62403 28045 47133 55499 61108 69058 31634 34869 24277 41643
N-acetylglucosamine 97101 106272 78298 91251 61801 72087 60004 70845 122196 99012 95892 97954 99434 107821 97371 85592 79297 109953 41123 93683 99759 47728 61536 32167 86131 96740 101019 91723 58385 93385 41301 88522
N-acetylneuraminate 1192765 1466104 1084378 1164580 562170 1114559 1082584 1044652 1050078 956551 903842 1004126 885640 894033 820203 1024503 1038033 1587750 1020647 1344163 1553089 651409 1202024 450466 1139779 1006404 1317096 1215740 556941 948497 414146 872069
ascorbate (Vitamin C) 42695392 41680284 43840480 44386840 21751970 38362996 40501068 32198382 42404876 39162192 36578620 40268364 33221998 44085248 39449300 38616776 36531940 33878368 33697124 41102928 26523236 30267818 43970780 17765070 30941948 37831432 42388496 45417732 17485120 37722932 14558889 20088780
dehydroascorbate 196094 218024 183340 208579 134560 206644 180251 174357 158519 173109 158644 164605 305858 145478 115409 54959 180798 353810 155786 156071 336440 79277 95314 56078 184619 116818 150044 121851 68059 24974 54991
glucarate (saccharate) 111100 108478 72758 124471 53642 98811 77907 89241 70326 22405 79642 65717 70398 81775 85996 149372 268327 343334 199298 255131 370569 176909 300760 117653 233219 195576 257445 312585 138407 187490 97875 157287
gulono-1,4-lactone 86374 133336 101606 91609 115901 107219 95969 55467 107924 84496 96501 76935 103081 106111 67361 148840 23458 63199 29063 41082 54626 37108 42472 14678 67826 57725 68578 70419 35028 32093 30729 54809
threonate 501244 706171 361613 493845 287587 680043 500938 810360 416496 632711 478137 439266 848278 493354 270396 357108 525363 1337623 221579 337810 1953751 141777 245862 116509 440989 205571 275286 511002 123735 144428 122175 78278
benzoate 622736 840897 987618 1009031 682501 919992 1162560 850545 1383279 1395829 1218014 1475796 1934135 1613252 1108858 1506515 875037 1226727 945478 1129055 678249 719643 952623 513293 1833489 1953741 1891057 1793332 964431 1332463 643816 1620011
2-aminobutyrate 191380 327872 277754 306083 201521 267504 277708 259845 205865 303526 247759 253165 876849 1083696 314329 399508 228706 643924 250364 512315 646546 184030 356353 72856 1358247 595924 665575 620524 1049338 857927 1146760 989752
glycerol 2-phosphate 757435 876838 716063 822393 392048 792404 652892 681522 757767 651327 585491 652553 545897 701620 589834 472283 599878 781957 534561 788896 883132 472721 668620 197385 421602 495544 601965 723243 280808 487465 272688 374883
2-hydroxybutyrate (AHB) 194219 431689 370295 357300 377677 423318 433781 380546 227571 336909 386334 346698 566902 743337 285440 702718 253817 350282 184154 271666 548733 185407 182534 108913 485122 286625 318463 430685 331641 383416 251763 301083
cysteine 367864 526204 419195 435998 327218 435593 456212 535410 431128 413940 265087 338101 529401 405718 266865 443413 357365 1096375 300674 321104 1057271 128682 567005 68181 459151 318976 354290 422713 136275 225639 93100 214684
hypotaurine 4662074 4044194 5796560 2541000 1456682 3954383 2539606 3857041 6843041 10316364 7976308 5813729 5278469 8218836 5892375 23045778 3733381 5160521 5013441 4182105 2395666 1821072 4739032 1271192 2556846 3179686 5004307 6057867 3264176 3626528 1599895 2557239
S-methylcysteine 22221 17741 25683 35791 8750 20556 16512 26525 21027 34243 21145 19651 44624 55645 22650 10479 18848 26773 13416 31701 20709 13176 26504 17480 23380 23511 27317 36795 15513 22127 17585
1,2-dipalmitoylglycerol 2293143 2361708 2221691 2722722 1215875 2329415 1658145 2129815 1775639 1798060 1238887 1289714 2685583 1973123 1362600 1437463 2358083 1281551 1746286 2028779 1033553 2411462 393745 1673635 1955771 3792942 2188143 875294 1383824 308702 1569991
1,3-dipalmitoylglycerol 687716 735008 672766 935020 444150 775367 443148 269330 531575 501421 413151 340067 800862 557911 443980 292537 814878 382424 615609 722508 285351 733039 92605 561053 596786 1141555 622841 271139 446841 274413 431768
glycylglycine 61182 54009 27999 25398 17710 14382 37739 33878 58833 53227 25140 44984 52367 24249 19937 34947 27057 53337 6428 28142 38001 18668 11354 16711 52081 38093 57325 18498 23054 15596 16569
2-hydroxyglutarate 412982 430072 412401 395286 249654 407511 339013 454012 244208 314399 250271 225036 240696 374273 301118 313980 272602 337174 242630 328231 341135 197344 295538 127605 257229 253972 289993 322053 202694 250897 157970 187140
palmitate, methyl ester 216063 249246 200834 268437 139438 219455 321468 179819 187718 170253 120027 138623 198536 224986 210927 302650 160607 158635 118978 115617 268372 106219 159866 197341 124314 184998 159031 120745 126620 81215 157638
N-glycolylneuraminate 348850 395936 322154 337947 179682 319229 325378 329999 337744 349719 366102 431919 53998 415191 280164 233433 269010 403791 239235 328764 374666 243692 297778 132913 360821 387018 456516 345085 254625 343103 191362 808418
fructose 275318 479373 332703 360570 364411 365895 355867 345896 186824 263248 227515 163678 239184 231774 198361 475032 144550 216583 166579 142158 167899 74364 437081 43660 167686 141882 143033 152834 103791 95174 116599 183570
maltose 4668113 7995688 4870689 4319455 2837125 4048512 3995897 3873834 6426255 6213597 6063442 5892117 3061280 4766078 3427994 4724267 3030071 3324016 2006922 2106366 6251546 1812161 2752134 788245 3159350 3096857 2887688 3268239 1017214 3373891 1035949 2554260
maltotriose 3902639 5590052 4179682 2578761 2006360 3726433 2612163 2992850 3567760 4579387 3039435 3061997 3408035 2183429 3179455 2294027 2650706 1306893 1579311 3441432 1464246 2055288 497281 2069164 1416868 1805687 2458811 568510 1612676 685455 1781673
mannitol 72884 104014 92468 98282 93824 171047 80570 128190 137092 95628 140071 66244 64696 60347 83592 113981 58483 36406 31207 57779 33260 37482 51059 49056 37856 41682 21291 51024 50522
mannose 1236494 1804119 1315859 1485255 814653 1355581 1377443 1244121 1243813 1218565 1238226 1140966 1219105 1157467 896440 1324561 849064 1455292 732581 860299 1481252 652953 951109 382969 1231225 1025940 954076 1132013 505624 836371 450132 900490
mannose-1-phosphate 315840 277537 185831 223698 135034 167932 302659 258397 347145 230561 212033 228918 275689 276681 177975 308427 230267 161160 173257 96703 266219 125236 160488 100627 253370 229828 209864 225750 110458 181169 57033 222560
mannose-6-phosphate 1192040 1387941 963932 960895 416104 920847 1081242 863829 1238871 890632 821514 880214 949898 906889 701590 1149446 813331 1230530 784108 849541 1268715 507252 812636 302901 1074993 530274 791146 1011044 391444 727201 315235 734458
sorbitol 107861 162717 246333 168196 158417 204954 130459 189904 83958 135648 120790 108512 115527 116317 167693 226371 106222 97806 50704 93558 93669 48149 50161 53710 55917 84163 96151 60471 62049 62517 72633 63240
gamma-glutamylglycine 74999 54683 51697 80185 31378 43659 49158 49425 60493 55308 51950 55165 38914 44975 43538 89720 71794 85737 64983 74376 131816 37843 65677 15269 65475 69270 60467 71799 31707 73980 22812 44929
gamma-aminobutyrate (GABA) 190036 150331 163789 168628 81367 252470 194384 193488 206395 191539 154164 112628 186914 163444 113566 183804 141740 149284 98051 118075 114624 51741 88916 26307 74462 121994 126501 159218 55307 90533 45882 15340
glutamate 97690280 85019768 58448132 82654856 32275912 59957912 62874860 68000360 92926952 88818680 75656840 81830864 60048976 63848556 66564384 54347412 96785224 108545976 86020288 93504432 111513008 68054920 92574224 40316068 76917248 92857864 96640624 115049304 48290292 78697536 43867352 82215672
ethanolamine 3940602 2961962 3505711 1718658 1169850 2741526 2115451 3011054 1598311 2903286 1829863 2780373 1763089 2345772 1932612 2661648 2920017 3494441 3023151 3628971 2014278 1347467 2714467 1047564 2066732 2998411 2550347 2732266 1434276 2424125 1182760 1665276
glycerol 47256996 51196360 41260000 50367520 24090238 46130008 53473432 43698696 47244420 47408804 44045620 42898948 43134704 42373136 44244032 43814052 30144348 29915068 32525706 28091836 33621308 21190600 31123168 16455156 35120000 31204926 33922236 32890212 20409678 32546316 18131050 29401536
glycerol 3-phosphate (G3P) 24614352 32210198 27025654 31512712 17418124 27250616 24599314 23133678 24250060 21553620 22953070 25596996 15464124 18602090 16493582 17894348 17895520 22729208 16144460 22071368 26664532 13363749 19539944 6612533 14849235 16099915 17373844 25020192 6444438 14159883 5068577 12178854
phosphoethanolamine 8928993 14033536 9467199 18507690 6516901 9945847 11161225 7154860 13305062 8443638 7975630 10925395 12576271 13660080 11544360 9650570 7312202 12007265 6531416 9420627 17559838 8726705 8877980 3679255 11543703 10298364 8632205 14151362 3723230 8279288 3596673 8002442
glycine 176447232 208080608 183364832 215444768 111505168 185326976 206198848 160383568 207474288 182954768 178986528 177737360 184202736 176079600 157375120 198722656 149522064 184969456 136625200 165679168 213948496 118867024 160415040 76138872 158004464 166579584 169876976 197068368 74694000 138810208 71803504 102265592
homoserine 55050 102184 62234 60808 34551 50662 74299 72414 72493 78406 89469 74315 73816 54416 69384 93637 72211 108748 72763 73297 110077 41421 68606 34738 61027 70595 81411 100523 54055 59851 35116 71118
N-acetylglycine 119112 156269 137553 128161 117850 117629 106226 99916 102056 129726 98876 121739 187875 147621 106633 147430 126205 154253 74999 95037 148259 77747 59656 78579 125174 156556 135713 178244 87046 130071 67377 120316
sarcosine (N-Methylglycine) 508863 797913 532143 486209 319849 586776 520343 442648 436921 524856 634664 524074 380361 385548 354123 243808 439949 504111 316229 437396 713217 298643 291890 138344 322372 388598 471599 527234 213298 446978 223361 367703
serine 27050628 28090870 25408592 30255782 13360838 24615914 27948376 31155716 34696728 39205168 28223516 28342260 33891260 30757362 28238622 46772800 22759502 31435990 22612124 27035528 33747576 17362298 23851988 10369436 27984476 26226974 30272324 33181970 20097800 27016208 18204024 30331734
1,5-anhydroglucitol (1,5-AG) 212115 158201 234534 332356 197070 128572 202422 294648 384492 255639 373413 155352 211321 162288 80555 947664 1246001 717990 938082 1266721 460824 883755 327682 753159 780112 791559 1076561 234789 632611 213456 280693
3-phosphoglycerate 530779 702547 580097 564183 829747 788545 588445 596239 389635 619599 384648 556981 733136 837761 644256 699886 366444 685284 405488 400306 648138 555489 427615 483143 552527 359719 535448 483179 459978 391202 379595 509085
fructose-6-phosphate 4013728 4058887 2999819 2709962 1319897 2970601 3305299 2868724 3361387 2805807 1705811 2256393 2654977 2119646 1938350 3175961 2452949 3268918 2131373 2504604 3580008 1292139 2403082 1062416 2733320 2036836 2507085 2565452 711485 1889496 674032 1609873
glucose 32261276 69479416 51858472 36440696 46533304 51885504 38226832 38006232 22816476 47672992 42627760 36795264 60050892 55234364 20281342 75156776 15277126 28326640 9859068 20925218 38900676 7459064 15336137 3087417 22867812 19082746 17617548 23771150 6976903 14965874 4856089 11386880
glucose-6-phosphate (G6P) 7280417 7112824 5719804 4731077 2733833 5729369 6578888 5482092 6431480 5030787 4723660 4644834 4929038 4683405 3993892 6918557 4420366 7011611 4962482 4536213 7716089 2896559 4479413 1871464 5444386 3270532 4684750 5882407 1971692 4152471 1872963 4120165
glycerate 101222 108889 81698 109874 62758 110737 120419 129302 105564 91242 98815 97865 122057 81679 74799 51450 67566 102427 30957 63434 147492 35447 53195 67835 75375 100459 29185 44073 38251 51807
lactate 55450828 94008232 94354416 99356904 50303392 94956472 83640576 94956560 68288112 113914136 75834856 82122496 96896336 128958352 105898176 93736824 59854656 98461784 48754748 61758292 82528848 37761116 54717092 22227356 67971000 62363044 74301672 82814184 51565944 64488760 31421356 48371788
phosphoenolpyruvate (PEP) 55446 53148 47808 29732 87943 78238 58126 58479 39186 57924 22643 43113 62791 76729 61897 58715 20904 63876 28811 25208 78389 39929 28604 40365 47767 20505 51416 52373 51416 13667 27954 50083
chiro-inositol 71458 75337 44267 57924 42188 60154 60103 64263 53830 63521 74452 46306 52008 27893 65578 91100 91185 98367 79372 120038 51911 62158 34892 41243 41835 39060 75921 43186
inositol 1-phosphate (I1P) 1323093 1089675 943885 1469155 745524 1103806 1337721 1049093 1491173 1236179 1161510 1199854 1277858 921249 837011 1324346 864194 1006337 883328 911426 1362200 668780 918696 513784 1058387 864193 951817 897176 480864 764895 413676 564453
myo-inositol 50040232 56276572 44042928 54015496 23965288 32887388 43779664 43396916 36215180 35875308 31162960 31577592 29939714 29794686 26999152 25099116 48984384 57441380 43497400 50754144 64443900 31509154 49493048 24893360 35561004 33224462 37124968 40837184 19696472 31837606 14504902 24752742
scyllo-inositol 813978 773056 682394 1111617 294420 601109 611500 770178 779116 860918 542729 631731 538800 673414 574561 269255 1397477 1779142 1167038 1464576 1406448 857104 1289601 583768 1000386 766294 1103888 1107453 464452 935575 383625 536857
3-hydroxybutyrate (BHBA) 697552 2201617 2200653 1467487 4045293 2319087 1506064 1336461 1309185 1588914 1215776 1453497 3401419 3467092 1262193 5201188 891795 1144333 497684 963256 1721330 538828 1345635 303089 2488927 1638817 1303279 1435313 690413 1754993 1127984 1265816
citrate 14284047 14420210 12008979 12836589 6563372 13374681 12958345 11251858 12145810 12971429 11176153 10734284 11353296 14234161 10917017 15401966 9159453 10480626 6322203 8985908 13395584 6922780 9816249 3223044 9645874 9381882 10220744 11876610 6094097 10523676 5606778 8850733
fumarate 576765 796889 418682 670358 331783 536791 730582 599837 1090501 507414 623207 694639 995852 554884 350151 971087 450524 776772 421312 469404 680530 364506 369076 290675 629931 494749 456328 575391 380556 496327 304461 388906
malate 3370485 4945822 4011342 3839826 3070622 4417238 3749202 3606259 4426485 4324781 4384881 4450369 5013799 5564077 4159077 4764207 3957590 5179151 3496096 3846904 4694364 2258123 4169550 1484879 4035011 4320254 4837912 5410262 2657299 3776596 2227527 3813652
cis-vaccenate (18:1n7) 2421817 2669601 2345278 2787169 993321 2672638 2559518 2415294 2242992 2271095 2508701 2038334 2520194 1857088 2315938 1983967 1227587 1181219 1227861 1000075 1280295 916735 1276757 575065 1394697 896143 1399630 1520618 784262 1232161 724260 1258314
oleate (18:1n9) 15386723 15536324 11400472 16002414 5941340 16251889 16211873 13152277 15946025 15507096 15999009 13141410 12638172 14135888 14335522 12940849 7925872 6423419 9138915 5660871 7425107 5047101 7803971 3336675 9639840 7465866 9346087 9034575 5476093 9812333 4946773 8763271
pentadecanoate (15:0) 325942 396919 352975 350438 290143 392411 383217 989965 364846 307472 348812 337854 267627 348808 567739 355343 409266 352727 282539 222987 344599 195664 410288 156283 349245 353788 316422 399180 261253 395589 367160 482945
2-aminoadipate 1276514 1454737 952647 1294410 935094 2187650 942941 1262674 1025528 2215163 1589155 878688 524821 623569 587097 367785 2948169 3232417 1975314 2551184 3187042 1520691 2702614 1033729 1450373 1739447 1588396 2512508 1561234 1866143 990228 1818236
lysine 2265250 2187302 1994907 1873615 1146403 1949862 2005954 2141762 2487443 2733712 2096979 2160012 2404806 2309591 1980598 2437252 1881485 3389374 1928004 2053650 2676501 1379172 2134740 952853 2685263 2320909 3071037 3165065 2339951 2553900 1919042 2834263
1-oleoylglycerol (1-monoolein) 313414 288960 174129 314874 85176 214608 269966 227220 254282 227652 173494 203054 335445 248742 183017 116051 119906 150782 115846 128882 119704 151247 44196 175735 175506 188629 180158 101933 217480 106004 240057
1-stearoylglycerol (1-monostearin) 355296 554227 475205 477856 332327 466812 431699 383926 357629 350719 309555 347820 436655 396353 342647 293207 433421 260723 366314 415121 297448 422877 161907 401182 353677 386994 466228 184005 282483 180070 309888
2-oleoylglycerol (2-monoolein) 15754 28352 28840 27423 12414 19951 14854 15464 24762 36809 15164 7484 12256 8965 11629 15400 15248 12120 26271 7961 14899 21280 22056 14099 14599 32825 14124 27336
2-palmitoylglycerol (2-monopalmitin) 916043 1075291 996759 1229142 319450 813953 908907 1039332 781785 724247 535314 702210 800688 931791 759226 656544 578447 868038 592117 572721 844461 498669 815749 295264 666931 703868 885188 901431 414703 729515 447943 706369
UDP-galactose 144642 162288 153194 112550 84333 178916 127399 124741 202781 177132 125969 139325 134359 175283 116177 127367 174268 210449 137239 117569 176172 83997 191016 115185 148618 163432 181146 84929 88773 81497 93818
6-phosphogluconate 273653 260050 163828 174232 74583 228598 174066 179262 197475 192902 205251 124974 152494 186233 142627 153090 105106 166009 83797 111318 188104 68335 75355 29594 101076 59653 138572 48289 82075 66723
arabitol 65516 59877 38760 52628 22382 59133 34860 31206 41228 44435 40478 35445 49493 14356 35369 58837 71202 30959 35805 62516 15032 53098 21930 23603 34949 27824 51304 35307 31016 18355 21452
Isobar: ribulose 5-phosphate, xylulose 5-phosphate 1564745 2005413 1918678 862486 941307 1561992 1452058 1423413 1495507 1719160 1118563 1465467 1808518 2041202 1385585 1755702 1559766 3130435 1592604 1815806 2366988 999995 2073087 833221 1959167 1621998 1989257 2153318 918251 1502057 821734 1547363
ribose 237549 271307 201568 167296 69899 166010 208100 174953 256792 240319 172662 168447 195799 156439 143842 258545 206200 328474 166132 174591 201579 92729 167328 50314 203790 166854 197743 159013 57469 161081 46597 117216
ribose 5-phosphate 103672 158600 171457 101108 149544 91248 117815 107202 94340 198105 130739 124750 231946 300480 156305 142433 139215 397673 115582 191483 168013 135210 306408 94244 190252 182095 174933 243295 144581 155373 95869 169341
ribulose 33445 39879 24799 11280 7019 13180 30810 29340 24839 27519 23236 17149 35804 22426 8942 35063 30866 28443 10237 21957 43595 21044 25863 11568 21377 21639 14897 10958
sedoheptulose-7-phosphate 58733 77581 67701 33120 21014 45133 64209 41768 35538 31894 64396 52776 62091 49736 40184 49875 27912 73001 41707 51198 73624 26665 68176 20914 38728 47248 69167 96128 19169 49283 20882 52390
xylitol 79635 71826 68493 64916 45112 77570 43749 68552 66765 64409 67754 84380 63130 69269 49479 82751 55628 55266 34079 45107 55239 41181 35987 19634 28266 44778 29764 62846 20595 41162 16309 27638
xylonate 233751 246370 196874 239593 138100 200123 247559 193882 159492 149259 160778 99350 125905 109622 110431 189227 150593 194939 121754 173900 216011 104421 203363 88571 144749 109215 127866 146777 87008 137198 71677 97519
phosphate 573291456 588969152 581446272 555867712 492342720 587240192 547858688 556009088 593497472 555116288 554753472 545827584 576451968 611811968 540419136 534946432 531738208 621598464 512006848 580115520 588191040 495569184 576003008 464010496 550548800 534253856 589816576 653043328 501352512 522892192 462354336 520640064
pyrophosphate (PPi) 7224529 3125137 10955202 2019052 5740521 9749160 3188218 12003449 2109975 6702586 5999292 4002257 3142673 8143447 5484543 1195030 10271717 11404692 10181252 13200060 3958190 1932037 16517023 4018766 3408739 6310086 9075918 10542212 10890663 7355900 6145996 5175396
putrescine 294468 186398 251369 157338 143284 282886 231354 352868 421503 411675 375824 376146 584111 839132 560771 387059 210230 239503 204772 206843 148515 166669 197448 93991 263460 356918 397934 364121 856879 511707 696277 870679
methylphosphate 1738758 2262692 2245821 2609742 1557992 2408218 2361810 1948000 2494623 1888665 2234412 2143148 2605035 2533454 1934973 2098736 1572599 2084196 1468822 1902444 2675758 1542476 2188673 1044952 2500241 1699493 2134022 2292953 1585737 1710768 1210202 2043992
xanthine 6079035 6787423 5973703 5196479 2872820 5716664 6264564 5713656 7178514 6007323 5920351 6191375 7352542 6292803 4835334 7430224 4722779 7745429 5386154 6352234 7720178 3382111 5325892 2049698 6508786 5509288 6613883 7715294 2772799 5712596 2464652 4828025
adenine 703374 819287 671248 775592 480301 756592 696569 654963 899248 709453 668499 690987 856798 897781 568807 722172 502654 753267 508232 696486 709915 433130 610182 339704 528058 697393 750512 828922 382251 582205 314171 473481
allantoin 133899 183605 48395 206415 96795 166043 174041 159825 119208 168080 166899 166823 137652 98033 121149 110131 110489 193371 99353 134292 345785 113337 138145 25085 88522 109515 87457 146152 42180 105273 56664 63659
orotate 47476 45114 27633 44177 27801 28100 80044 61209 77351 52705 52504 73808 86497 52492 51800 44189 24759 29707 36650 16730 70386 64980 56554 39390 55933 45008 92318
uracil 4455337 4325812 4001348 4342983 1696869 3625728 4485703 3939865 4969401 4406911 4115405 4834293 5442698 4001067 3055138 5209432 3652332 5121399 3986838 4414405 5123036 2163492 3479533 1555765 5038847 4505166 5019348 5550004 2580717 4625483 2118705 4485367
palmitoyl sphingomyelin 33174902 39650544 34723584 41745088 20128486 35033536 30638608 33476462 37985828 30617550 30541150 28840978 36566064 30474886 35406392 27872320 36209536 24480296 31382326 40477948 19006310 33687432 12716713 32569178 29186400 36584268 36346140 17066122 27832736 15064364 25948982
stearoyl sphingomyelin 3234237 3432347 2899938 4607487 1748620 3151565 2670903 2993465 3511147 2664484 2841237 2474383 3061340 2970631 2815688 3163347 4119062 3563393 3513832 5090523 2512584 4745329 1622151 4485977 3861786 5117403 3901884 1962912 3090552 1807822 3327964
7-alpha-hydroxycholesterol 79407 145126 88772 129232 49739 105353 109820 113997 87135 67023 74859 94693 92357 64863 65306 53966 74737 68080 81045 97378 34787 64102 17406 69844 65895 78092 101013 31326 42283 24684 45845
7-beta-hydroxycholesterol 174202 192602 183966 220568 110697 210722 202495 206888 171881 138788 134277 139997 146318 110647 122091 112679 106220 127297 148263 159482 61413 147756 33135 122133 112628 122210 129550 55567 94679 47272 72182
7-ketocholesterol 21608 25116 19041 29262 16426 31137 20513 16599 14225 16454 14921 8561 17185 16599 4279 3246 19818 11008 9824 16107 3740 15440 15442 5347 21090 3987 6010
beta-sitosterol 152658 102943 117958 96231 55433 80304 85369 135914 83403 123268 81206 92960 85947 108922 92508 71689 61150 44561 115822 119069 85400 135549 79021 55922 67057 61154 63581 35586 164775
campesterol 1031364 607381 711204 853649 494110 735929 698102 496412 815457 751578 720401 559213 556097 813329 353762 523822 588450 637646 546143 640352 579555 669788 373569 1075077 537970 663981 530956 418537 430487 392619 839483
cholesterol 58196252 52358620 53864756 65722648 38119924 52587324 49643704 50096720 55687504 44086040 42122360 41840104 46878904 54459940 49938152 48796752 46945280 49782880 42625232 63063548 50614100 59207992 29779502 63817536 48053520 55154720 50322452 36342856 44927020 33012236 60081716
dihydrocholesterol 1022286 872479 853079 1125459 403888 682691 657173 835260 909342 872415 686011 631767 765867 893769 229656 428836 431224 434589 335110 594226 359851 381923 207322 507190 446040 458203 440118 291498 389681 168938 526921
lathosterol 73249 51565 46035 25427 35825 99955 60666 77354 42066 82187 83995 103172 100157 101262 43359 46700 127563 98243 47418 97479 79691 73588 60538 50168 58629
squalene 202907 182835 101759 206029 226246 433442 2075774 270113 410696 183276 235872 240526 904227 250653 712093 122656 127584 502572 69463 334585 120315 189942 114405 283922 277287 344521 757924 735416
erythritol 70689 78714 99809 87832 70037 68216 91932 122868 106927 63237 70960 39869 51652 94313 74558 38942 88007 37406 50617 95273 39518 53605 30586 26820 31710 45354 24698 44578 26418 37828
alpha-tocopherol 115706 133321 110609 130897 122501 112844 101370 100854 95571 93899 79314 85979 134753 116023 257105 152400 197683 137608 238291 239691 167241 202708 103801 215435 143469 202709 215897 88650 185756 96752 183466
5-hydroxyindoleacetate 165842 227125 149876 136861 98138 279348 124039 152354 115534 216528 154786 186817 367872 144230 97456 108407 192103 532720 143856 147310 863547 70306 256075 69785 448598 99460 156618 214980 107867 114333 39042 56238
ornithine 926475 1600618 1925436 760279 505084 1227159 840906 1657210 1092766 6451126 914383 1825807 837522 1064848 1423355 1222276 1192585 1347960 1092234 921489 1224879 532890 811189 464898 1016922 939255 1066970 1315979 1080114 1087695 1438405 1245011
trans-4-hydroxyproline 701525 720705 567818 727076 331800 634901 568815 657854 815605 825052 770314 724558 398435 557804 649514 617549 688791 976997 788102 925906 915591 484506 681389 274614 556107 763029 811592 969313 535120 700666 420872 781908
urea 13110379 13937140 9845978 15826847 3594944 9528067 15244958 11798062 11560786 10895130 11309919 9306129 11475323 5642505 9313283 16077319 14580418 13266626 8864786 10084774 34575656 4500161 9211205 3998794 8812937 10497587 9592793 10957624 4588415 8720343 2736202 6454278
3-hydroxyisobutyrate 100598 198980 174937 149801 122929 177483 155589 149969 127749 151962 136661 91480 179908 175598 146495 219978 134901 156787 82793 119944 215960 98346 112226 72179 87440 82157 103841 141038 78720 96836 73795 83561
alpha-hydroxyisovalerate 36330 64453 66740 74999 41685 62993 84393 89640 49412 53968 84624 42258 102745 23311 29498 121314 45937 32372 53283 30585 71155
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Retention index PUBCHEM KEGG
alanine 1147.6 5950 C00041
asparagine 1651.2 6267 C00152
aspartate 1529.7 5960 C00049
beta-alanine 1451.8 239 C00099
N-acetylaspartate (NAA) 1642 65065 C01042
erythronate 1546.9 2781043
N-acetylglucosamine 1903.3 24139 C00140
N-acetylneuraminate 2074.9 C00270
ascorbate (Vitamin C) 1850.1 C00072
dehydroascorbate 1800 835 C05422
glucarate (saccharate) 1885.8 33037 C00818
gulono-1,4-lactone 1862 608 C01040
threonate 1560.7 151152 C01620
benzoate 1291.5 243 C00180
2-aminobutyrate 1215.7 517460 C02261
glycerol 2-phosphate 1691.8 2526 C02979
2-hydroxybutyrate (AHB) 1169.4 440864 C05984
cysteine 1560.1 60960 C00097
hypotaurine 1598.5 107812 C00519
S-methylcysteine 1447.8 24417
1,2-dipalmitoylglycerol 2600 99931
1,3-dipalmitoylglycerol 2637 68149
glycylglycine 1447.3 11163 C02037
2-hydroxyglutarate 1576 43 C02630
palmitate, methyl ester 1843.8 8181 C16995
N-glycolylneuraminate 2131 44001 C03410
fructose 1758 5984 C00095
maltose 2142.1 6255 C00208
maltotriose 2419 439586 C01835
mannitol 1839 6251 C00392
mannose 1753.5 161658 C00159
mannose-1-phosphate 1708 C00636
mannose-6-phosphate 2035.9 C00275
sorbitol 1843 107428 C00794
gamma-glutamylglycine 1934 165527
gamma-aminobutyrate (GABA) 1539.7 119 C00334
glutamate 1611.9 611 C00025
ethanolamine 1304 C00189
glycerol 1311 753 C00116
glycerol 3-phosphate (G3P) 1719.7 754 C00093
phosphoethanolamine 1577.3 1015 C00346
glycine 1166 750 C00037
homoserine 1471 12647 C00263
N-acetylglycine 1396.4 10972
sarcosine (N-Methylglycine) 1182.9 1088 C00213
serine 1389.1 5951 C00065
1,5-anhydroglucitol (1,5-AG) 1788.7 C07326
3-phosphoglycerate 1754 C00597
fructose-6-phosphate 1994.9 C05345
glucose 1866.8 79025 C00031
glucose-6-phosphate (G6P) 2042.7 C00668
glycerate 1360.7 752 C00258
lactate 1102.8 612 C00186
phosphoenolpyruvate (PEP) 1595.4 1005 C00074
chiro-inositol 1857
inositol 1-phosphate (I1P) 2057.8 C04006
myo-inositol 1924.9 C00137
scyllo-inositol 1893.8 C06153
3-hydroxybutyrate (BHBA) 1203.5 441 C01089
citrate 1763.4 311 C00158
fumarate 1382.1 C00122
malate 1502 525 C00149
cis-vaccenate (18:1n7) 1987 5281127 C08367
oleate (18:1n9) 1984.4 445639 C00712
pentadecanoate (15:0) 1853.5 13849 C16537
2-aminoadipate 1686.5 469 C00956
lysine 1836.7 5962 C00047
1-oleoylglycerol (1-monoolein) 2181.2 5283468
1-stearoylglycerol (1-monostearin) 2186.6 24699 D01947
2-oleoylglycerol (2-monoolein) 2170 5319879
2-palmitoylglycerol (2-monopalmitin) 2108 123409
UDP-galactose 1973 18068 C00052
6-phosphogluconate 2060.4 91493 C00345
arabitol 1687.5 94154 C00474
Isobar: ribulose 5-phosphate, xylulose 5-phosphate 1935
ribose 1639.2 5311110 C00121
ribose 5-phosphate 1928.4 447634 C00117
ribulose 1662 79021 C00309
sedoheptulose-7-phosphate 2070 616 C05382
xylitol 1677.6 6912 C00379
xylonate 1722 6602431 C05411
phosphate 1307.7 1061 C00009
pyrophosphate (PPi) 1642.3 644102 C00013
putrescine 1705.8 C00134
methylphosphate 1221 13130
xanthine 1889.9 1188 C00385
adenine 1804.2 190 C00147
allantoin 1809.8 204 C02350
orotate 1709.6 967 C00295
uracil 1370.4 1174 C00106
palmitoyl sphingomyelin 2524 9939941
stearoyl sphingomyelin 2645 6453725 C00550
7-alpha-hydroxycholesterol 2300 107722 C03594
7-beta-hydroxycholesterol 2340 473141 C03594
7-ketocholesterol 2412 91474
beta-sitosterol 2380.8 222284 C01753
campesterol 2353 173183 C01789
cholesterol 2316.9 6432564 C00187
dihydrocholesterol 2320.8 6665
lathosterol 2337 65728 C01189
squalene 2205 638072 C00751
erythritol 1517.5 C00503
alpha-tocopherol 2305.4 14985 C02477
5-hydroxyindoleacetate 1983.2 1826 C05635
ornithine 1763.8 6262 C00077
trans-4-hydroxyproline 1537 5810 C01157
urea 1223.9 1176 C00086
3-hydroxyisobutyrate 1205 11966314 C06001
alpha-hydroxyisovalerate 1208 99823
METABOLITES_END
#END