#METABOLOMICS WORKBENCH araskind_20200318_123441 DATATRACK_ID:1944 STUDY_ID:ST001383 ANALYSIS_ID:AN002306 PROJECT_ID:PR000947 VERSION 1 CREATED_ON May 19, 2020, 11:06 am #PROJECT PR:PROJECT_TITLE Health impacts of endocrine disrupting chemicals PR:PROJECT_TYPE Observational study PR:PROJECT_SUMMARY Investigating exposures and health impacts of endocrine disrupting chemicals PR:PROJECT_SUMMARY among inner-city children. PR:INSTITUTE University of Michigan PR:DEPARTMENT Nutritional Sciences PR:LABORATORY Meeker Lab PR:LAST_NAME Meeker PR:FIRST_NAME John PR:ADDRESS Ann Arbor, MI PR:EMAIL meekerj@umich.edu PR:PHONE 734-764-7184 #STUDY ST:STUDY_TITLE Investigating exposures and health impacts of endocrine disrupting chemicals ST:STUDY_TITLE among inner-city children. ST:STUDY_TYPE Observational study ST:STUDY_SUMMARY Our CHEAR project will conduct untargeted metabolomics analyses among children ST:STUDY_SUMMARY with and without asthma to gain insight into potential mechanisms related to ST:STUDY_SUMMARY asthma development. Metabolomics analysis will be conducted in a subset of ST:STUDY_SUMMARY participants from DISCOVER, a panel study enriched with low-income African ST:STUDY_SUMMARY American children in Baltimore, MD enrolled from 2009 to 2013. We will conduct ST:STUDY_SUMMARY untargeted metabolomics in serum collected from 15 children with non-atopic ST:STUDY_SUMMARY asthma and 22 non-atopic children without asthma. For each child, we will ST:STUDY_SUMMARY conduct analyses in two serum samples collected 3-9 months apart (total = 74 ST:STUDY_SUMMARY samples). We will use these pilot data to explore differences in metabolomic ST:STUDY_SUMMARY profiles among non-atopic children with asthma compared to non-asthmatic ST:STUDY_SUMMARY controls, and leverage repeated sample measures to assess differences in ST:STUDY_SUMMARY metabolomic profiles among asthmatic children by symptom frequency or severity. ST:STUDY_SUMMARY Finally, these data will be used to explore differences in metabolomic profiles ST:STUDY_SUMMARY by exposure status after urinary organophosphate flame retardant biomarkers have ST:STUDY_SUMMARY been quantified by CHEAR. Together, these analyses will provide pilot data for ST:STUDY_SUMMARY future work in our Center to assess potential mechanisms related to asthma ST:STUDY_SUMMARY development and severity as well as effects of organophoshate flame retardant ST:STUDY_SUMMARY exposures. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS Ann Arbor, MI ST:EMAIL mkachman@med.umich.edu ST:PHONE 734-232-0842 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS SU0036817 C-1NXX5-S-00 Gender:Male | Condition:asthmatic Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041078-P;20190723-EX00961-A003-IN0029-S00041078-N SUBJECT_SAMPLE_FACTORS SU0036818 C-1NXY3-S-00 Gender:Male | Condition:asthmatic Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041079-P;20190723-EX00961-A003-IN0029-S00041079-N SUBJECT_SAMPLE_FACTORS SU0036819 C-1NY02-S-00 Gender:Male | 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RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041146-P;20190723-EX00961-A003-IN0029-S00041146-N SUBJECT_SAMPLE_FACTORS SU0036884 C-1P025-S-00 Gender:Female | Condition:control Age (years)=8.4; Family ID=1217; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041147-P;20190723-EX00961-A003-IN0029-S00041147-N SUBJECT_SAMPLE_FACTORS SU0036885 C-1P033-S-00 Gender:Male | Condition:control Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041148-P;20190723-EX00961-A003-IN0029-S00041148-N SUBJECT_SAMPLE_FACTORS SU0036886 C-1P041-S-00 Gender:Male | Condition:control Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041149-P;20190723-EX00961-A003-IN0029-S00041149-N SUBJECT_SAMPLE_FACTORS SU0036887 C-1P058-S-00 Gender:Male | Condition:control Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041150-P;20190723-EX00961-A003-IN0029-S00041150-N SUBJECT_SAMPLE_FACTORS SU0036888 C-1P066-S-00 Gender:Male | Condition:control Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041151-P;20190723-EX00961-A003-IN0029-S00041151-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-1 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-1-P;20190723-EX00961-A003-IN0029-R00CHRPL1-1-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-2 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-2-P;20190723-EX00961-A003-IN0029-R00CHRPL1-2-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-3 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-3-P;20190723-EX00961-A003-IN0029-R00CHRPL1-3-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-4 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-4-P;20190723-EX00961-A003-IN0029-R00CHRPL1-4-N SUBJECT_SAMPLE_FACTORS - Master pool-01 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-01-P;20190723-EX00961-A003-IN0029-CS00000MP-01-N SUBJECT_SAMPLE_FACTORS - Master pool-02 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-02-P;20190723-EX00961-A003-IN0029-CS00000MP-02-N SUBJECT_SAMPLE_FACTORS - Master pool-03 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-03-P;20190723-EX00961-A003-IN0029-CS00000MP-03-N SUBJECT_SAMPLE_FACTORS - Master pool-04 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-04-P;20190723-EX00961-A003-IN0029-CS00000MP-04-N SUBJECT_SAMPLE_FACTORS - Master pool-05 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-05-P;20190723-EX00961-A003-IN0029-CS00000MP-05-N SUBJECT_SAMPLE_FACTORS - Master pool-06 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-06-P;20190723-EX00961-A003-IN0029-CS00000MP-06-N SUBJECT_SAMPLE_FACTORS - Master pool-07 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-07-P;20190723-EX00961-A003-IN0029-CS00000MP-07-N SUBJECT_SAMPLE_FACTORS - Master pool-08 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-08-P;20190723-EX00961-A003-IN0029-CS00000MP-08-N SUBJECT_SAMPLE_FACTORS - Master pool-09 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-09-P;20190723-EX00961-A003-IN0029-CS00000MP-09-N SUBJECT_SAMPLE_FACTORS - Master pool-10 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-10-P;20190723-EX00961-A003-IN0029-CS00000MP-10-N #COLLECTION CO:COLLECTION_SUMMARY Standard blood serum collection protocol CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY This is observational study #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Standard untargeted metabolomics sample preparation (see enclosed protocol) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP-LCMS-Negative CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6540 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Targeted search (Agilent ProFinder) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area normalized MS_METABOLITE_DATA_START Samples C-1NXX5-S-00 C-1NXY3-S-00 C-1NY02-S-00 C-1NY10-S-00 C-1NY28-S-00 C-1NY36-S-00 C-1NY44-S-00 C-1NY51-S-00 C-1NY69-S-00 C-1NY77-S-00 C-1NY85-S-00 C-1NY93-S-00 C-1NYA5-S-00 C-1NYB3-S-00 C-1NYC1-S-00 C-1NYD8-S-00 C-1NYE6-S-00 C-1NYF4-S-00 C-1NYG2-S-00 C-1NYH0-S-00 C-1NYJ5-S-00 C-1NYK3-S-00 C-1NYL1-S-00 C-1NYM9-S-00 C-1NYN6-S-00 C-1NYP2-S-00 C-1NYQ0-S-00 C-1NYR8-S-00 C-1NYS5-S-00 C-1NYT3-S-00 C-1NYU1-S-00 C-1NYV9-S-00 C-1NYW7-S-00 C-1NYX4-S-00 C-1NZ27-S-00 C-1NZ35-S-00 C-1NZ43-S-00 C-1NZ50-S-00 C-1NZ68-S-00 C-1NZ76-S-00 C-1NZ84-S-00 C-1NZ92-S-00 C-1NZA4-S-00 C-1NZB2-S-00 C-1NZC0-S-00 C-1NZD7-S-00 C-1NZE5-S-00 C-1NZF3-S-00 C-1NZG1-S-00 C-1NZH9-S-00 C-1NZJ4-S-00 C-1NZK2-S-00 C-1NZL0-S-00 C-1NZM8-S-00 C-1NZN5-S-00 C-1NZP1-S-00 C-1NZQ9-S-00 C-1NZR7-S-00 C-1NZS4-S-00 C-1NZT2-S-00 C-1NZU0-S-00 C-1NZV8-S-00 C-1NZW6-S-00 C-1NZX3-S-00 C-1NZY1-S-00 C-1P009-S-00 C-1P017-S-00 C-1P025-S-00 C-1P033-S-00 C-1P041-S-00 C-1P058-S-00 C-1P066-S-00 R00CHRPL1-1 R00CHRPL1-2 R00CHRPL1-3 R00CHRPL1-4 Master pool-01 Master pool-02 Master pool-03 Master pool-04 Master pool-05 Master pool-06 Master pool-07 Master pool-08 Master pool-09 Master pool-10 Factors Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL sn-Glycero-3-phosphocholine @10.89 128877 117037 162504 146557 139679 111620 72707 142989 140530 155235 171652 130100 136035 105509 121365 135233 11717 134520 141884 144430 148485 140759 146497 142368 119820 134631 186553 159871 147566 110769 120912 115270 130939 143564 116282 126591 142123 141207 137415 130219 138026 16585 173672 173180 151239 115461 127260 116895 161331 167901 142572 167607 134991 139239 106671 114854 106995 92160 121921 111241 80435 98456 93096 121514 90179 107031 105502 127042 103985 11255 120869 141408 120869 9066 120869 8396 120869 118345 106204 99690 118139 114072 114477 114641 113152 114719 sn-Glycero-3-phosphocholine @11.05 178059 173036 207746 182012 187692 152918 88666 159961 184118 167881 220327 183596 171992 126758 146119 183911 175172 198822 193216 183467 176988 160351 191499 185555 195684 171045 220275 202541 179591 123091 148761 133009 182622 235812 166835 193725 177362 190093 190568 174331 172001 134515 201378 196404 192603 152419 184899 158265 211340 221825 172850 195961 160450 200731 130385 139939 114714 137869 155879 155117 109933 128782 117174 143686 121388 177560 131047 204961 119382 103988 164502 244043 164502 225475 164502 193621 164502 162759 147908 142853 144107 142751 144542 138757 134988 137501 sn-Glycero-3-phosphocholine @11.16 49127 36869 63296 50281 57749 38626 19656 36612 59799 69145 66185 43467 53879 31758 40300 48712 34874 49758 59721 48708 49151 45018 67676 41811 47583 37085 73960 58237 49212 29803 38776 36115 41555 65700 52081 53670 42382 48646 48910 43130 49735 38783 61585 50631 95722 35913 100808 41660 59567 128561 52078 124980 161712 55026 39332 40729 31489 138146 90905 43193 43306 32298 117217 42266 31717 81652 24857 61605 24791 34577 42495 79430 42495 136618 42495 150679 42495 44888 37983 35106 39160 39842 38111 40458 39673 137481 sn-Glycero-3-phosphocholine @11.48 95745 124192 135293 104229 124831 74074 29597 87989 110640 103166 145428 125287 82035 48198 73512 100552 72049 82981 105467 103272 103124 86745 88115 94338 115245 91620 114478 101903 102866 57298 64606 56012 97983 144029 88173 91372 88130 90055 91751 91931 96008 60839 122741 111290 89887 63349 113799 77128 127584 147066 88670 106048 75517 108886 92002 98393 81165 88782 112696 116063 74399 95575 89462 105822 82539 114615 91592 133574 62863 72717 114933 172528 114933 154169 114933 141427 114933 127256 127126 116587 121293 122309 108765 117900 114737 120449 13-Docosenamide 116573 92505 80891 97126 192127 107186 103695 101287 87310 98759 80834 94022 98729 102843 125009 74436 80142 87372 132379 126740 84987 82562 101348 98924 88027 87014 93646 115900 155837 106894 148736 89444 89636 93231 90144 . 94774 87508 115766 102486 75098 95677 166953 95473 136511 87911 91329 160993 91476 127369 84596 111945 92708 83577 64912 75509 . 70111 136227 80564 61156 88366 93856 76147 95500 176314 84129 61571 87509 83821 209663 79226 209663 157152 209663 114442 209663 102257 103329 99895 . . . . . . 19R-Hydroxy-PGE2 383298 230085 533560 537936 611884 346479 449835 392444 629921 547815 402454 493738 541548 457641 201757 429948 349283 271410 316418 428586 328596 419439 355843 326521 429528 412091 659289 428553 329784 201322 355960 234591 301836 244002 382586 471093 406178 299102 396945 405425 736877 282844 330839 339624 12575 569634 12227 181035 460012 11933 140786 . 12075 456713 192351 309186 160041 15334 8540 177709 . 242544 250702 143104 357211 5268 418779 80751 346186 232641 307304 51057 307304 . 307304 . 307304 294893 278113 259259 260891 233101 233955 226981 225112 221723 1-Acetylindole 30633 43507 33612 45635 30702 36756 24774 35853 38577 46719 39775 33086 28586 25334 29226 28224 21572 31378 36877 28960 36632 29437 37604 46696 37389 34812 37123 32067 23788 16012 29877 18432 39712 39777 34085 34292 58687 60677 41048 28607 41873 48230 37828 46985 35538 34563 27245 . 26119 24784 19352 19243 22605 19544 26313 29968 25863 27086 24968 26820 31103 30656 23759 29444 42674 31636 27067 28475 27150 33782 31959 57786 31959 36880 31959 36890 31959 35525 35586 34924 35821 33858 33577 33095 31205 32691 1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine 524216 883637 921908 659716 933847 492088 206191 466286 699749 782505 709009 765043 549625 289880 445991 521000 448374 304669 952903 855359 633175 586446 326310 429995 571275 434909 684925 690674 583047 353873 297281 237981 461641 924498 517012 725560 560650 526190 848120 632923 499113 295000 1043258 665103 775024 277116 1048272 349732 973252 1322865 663896 1069569 428189 517029 562828 801492 894488 966382 938403 1042124 544440 882233 687686 735007 582097 1036699 612474 1275398 389393 485295 1216916 2748417 1216916 946620 1216916 1123214 1216916 1229242 1247935 1297478 1362400 1418981 1478863 1529869 1583784 1607954 1H-Indole-4-carbaldehyde 13589366 6564156 9608017 8456429 11356465 9333144 7927264 9330454 9238178 9783286 11120265 10752349 7488700 6918164 7387491 9083882 7105497 7003788 9776347 6379736 8406517 7822746 8793308 9356518 10776120 9523557 9786558 8843203 8462019 6368661 10769130 8822994 6553450 7052282 10659555 9963279 9141799 9108070 9181220 10082864 9255181 10027381 11921769 12132780 9864040 10329934 8041354 8752342 10769666 8662783 7496010 11104911 9863777 8817071 8597964 8900897 7024752 8845010 10955080 10241647 9092672 9265766 7733927 8164227 8371718 8759561 8684023 8573456 11613625 8653748 9198496 9624031 9198496 7327389 9198496 7460015 9198496 9164698 9229074 9039756 9201689 9134918 9053928 9068171 8939653 8956903 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@13.85 813425 1870651 1259170 1900182 150047 648203 913132 1382599 1815180 2506923 1167654 2005754 1553032 913364 1525212 1213022 1342725 1901580 1715014 2246604 1720926 2018774 1135831 1512708 716945 715918 1187341 1524231 1457501 795462 850415 721510 608888 599181 720767 695191 1891981 1807041 1451833 1415528 1732287 1128790 1656051 1374455 1392065 1012338 745033 504871 1445659 1826605 2083854 1585815 1355691 1003593 1596182 1375081 980073 1951420 1346941 2043686 1194071 818216 1535828 2235340 1242760 1527344 1848319 2064593 1342734 1833877 1605932 1025049 1605932 1226660 1605932 1797083 1605932 2124785 1987573 1939866 1926975 1587073 1916654 1548998 1821286 1927996 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@14.38 1923440 2161127 1927020 3011075 1760323 1603282 614850 2205309 2218774 2138476 2014617 2049712 1271233 1042874 1834998 1630400 1304501 1373012 2712008 2957906 2270130 2148063 1020693 1888897 1286249 756301 1757027 2700036 2239064 878257 914317 1087426 756693 1201801 1184455 1157233 2362170 2107498 2466633 2180885 3389400 1720054 3022939 1432742 2081987 1088761 1668255 973770 2631182 3204517 3658675 2643472 1922388 2683722 2335320 1633650 1510262 1933539 2053267 2362593 1808792 2120049 1709053 3129696 1533505 1767617 2319819 2507324 1752518 2691430 1925060 2250794 1925060 1733357 1925060 1558268 1925060 2960985 2743824 2689921 2709626 1739479 2526666 1493862 1591201 2420383 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@15.12 314862 557502 470443 415382 502554 198793 64437 233943 266937 270427 293327 352213 318015 152042 169311 242493 298909 244218 421305 365166 339785 229554 147274 187923 300299 298259 252975 306177 255545 133156 81239 53385 106430 157081 124772 166642 165475 95239 270537 189349 154519 67814 222706 132699 221780 63287 350781 78691 316073 278234 155113 285997 102090 209849 209240 235635 197946 355395 214798 230715 180160 184957 352818 345622 209263 235537 287656 301338 157316 241079 303016 258236 303016 251733 303016 253440 303016 341846 307630 298346 330783 305238 301187 300399 294589 313820 25-hydroxy-cholesterol 10466 14801 16255 17493 17197 9645 4069 11056 11482 6654 10728 11499 . 4355 8826 14302 11386 15970 19785 13897 11997 10662 15615 11515 10314 11431 10760 10993 11133 5308 . 44698 9967 17772 . 11384 9424 . 10457 13906 10343 5727 11766 9785 14044 6342 14515 11366 14808 21175 9091 22527 5760 8904 7933 5500 8024 14173 10400 10891 8970 14697 8000 35861 9269 . 7598 . 5222 7316 16682 44410 16682 74786 16682 17468 16682 15354 20272 15001 15341 16235 18823 19618 21847 22582 2-acetylpyrrolidine@4.00 200212 258836 91563 79407 275292 255045 59179 76567 140084 116681 100564 101214 18677 13085 61433 56872 50802 90584 745984 707946 68628 53193 140587 126720 183791 98752 107586 84536 136438 113261 44849 60981 44671 34031 82409 53291 145281 254776 102412 145789 40010 49264 248793 219280 122189 144352 100703 101747 175571 195895 83228 198962 78428 41234 138545 141744 67772 76098 116298 106951 184235 263257 44835 48144 122339 66422 268241 71651 96612 93474 184590 33181 184590 113997 184590 126385 184590 181142 186011 169095 186524 187715 182332 177425 193351 193888 2-acetylpyrrolidine@4.14 15322183 9191013 18950830 15299481 11682602 9059721 9991472 14360778 15953520 13606033 9657159 8253788 6859817 4164691 6809278 7568154 11771493 16280277 15415242 8068427 7707205 7426492 7999025 7340163 6513098 6639316 15141215 17296398 6994221 7697267 7301954 7904690 7039693 7038660 7385694 15436178 14402303 8984044 6806365 6446394 6004899 6266422 6034146 7608202 13221583 11853162 9610566 8098831 9376604 12995446 13781514 15033876 2274428 2690281 1782983 1710512 1133674 1529380 2173017 2860710 1766507 994671 930214 873408 886810 820961 850110 1183318 2299467 2658266 949577 942590 949577 588205 949577 601673 949577 929855 921785 903163 875802 880955 852932 815408 848400 845382 2-Aminoacetophenone 331781 703851 309830 377531 414178 464246 437287 337975 343751 328075 558376 600020 288344 311551 324026 371194 442460 278769 312118 254806 332967 316115 385179 493872 459679 428828 460609 333523 296175 244668 392655 266098 276000 314542 396055 337505 297928 278317 491403 408982 389106 455237 255173 294312 298133 329547 317408 344506 321634 313013 207467 264186 276715 271229 182090 234239 235941 299091 240267 257079 231324 256380 350285 338531 289819 269608 278206 230237 294313 239825 357076 304860 357076 220366 357076 221737 357076 335981 335015 341752 338924 344320 326198 334535 327253 331324 2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine 5267140 6721605 8274190 7800993 4590503 5012500 3990208 6052591 5485024 6766998 6231178 7510086 4904237 3182069 6640891 5807854 3939559 3112809 6114506 7023136 5960313 6022214 5474416 7119174 4896036 4793644 4959589 6576070 5153186 3340568 4083111 3413559 3408213 3599539 5104861 6156028 7207118 6326337 5629265 6019587 9242760 5877924 8461435 6379388 6731951 4737215 6342921 4767797 7644923 10062622 10064225 11278733 6676841 7850596 7095975 7757605 3794003 6146970 8140417 6872461 6724328 7903641 5256119 6262009 6741914 6940934 7077481 5073467 5519975 5986797 8331345 8460098 8331345 5874108 8331345 5498638 8331345 7156079 7077443 7436535 6774643 6758402 7793494 7332132 7357111 6621658 3-AMINO-2-NAPHTHOIC ACID 34346645 17992482 26264634 23540895 29791017 25660069 22153160 25198120 25262343 26709896 29753770 28847771 21039907 19294768 20541963 24856212 20144500 20046302 26356252 18053029 23245086 21796978 24202457 25489610 28226066 25578397 26213707 24152615 23539415 18031689 28499516 24262349 18446130 19798635 28575741 26860069 24648972 24632018 24945122 26760698 25192235 27017725 30481275 30826544 26315150 27466819 22359520 23963412 28010772 24032194 21082039 28932592 26373269 23741605 23514688 24330205 19786558 24021563 28402695 27037055 24753137 25291519 21311057 22308525 22862633 24129838 23859424 23275524 30062692 23652659 25778670 25924112 25778670 20595169 25778670 20986328 25778670 25539727 25514924 24687023 25014024 24873719 24515997 24465093 24538417 24741245 4-Coumarylalcohol 233457 121178 323400 346549 388913 205189 261809 245519 352469 300263 259302 272633 291684 232035 100162 243976 247124 182412 189760 234321 195654 224611 229233 194534 267334 191787 366363 237541 178464 111383 181067 116308 186907 96065 199830 204365 177901 128667 239763 186078 344780 149926 314241 216837 . 355457 6617 118879 287455 5686 94480 . 8374 174826 87850 135889 75372 9973 6610 76686 6041 111316 126256 80984 189887 3041 201529 18034 180220 155509 148006 15885 148006 4988 148006 5817 148006 140569 140224 131560 121101 118578 116462 106463 100653 99546 5-Hydroxyindole acetic acid 99735 220061 93166 108537 121579 132379 122913 97177 94216 88219 156428 165593 84882 83627 87226 102536 122523 79611 86652 69549 98749 87928 109185 141835 127689 118783 131086 99384 84247 64990 113460 79544 78172 87431 109353 95669 77685 76165 134909 113047 109571 118943 69675 80857 83475 85897 90094 95334 85987 87933 60080 69909 75393 72152 54625 69067 66353 83858 67871 72502 68830 76016 97849 91958 76437 76698 78193 63967 80734 65665 102065 84158 102065 67225 102065 63849 102065 102178 97279 89715 96505 93797 89704 90525 95653 92595 6-methoxyquinoline 1477901 1121717 1760143 1894688 1535786 1955206 1146154 1313097 1712348 1720576 787201 923259 1466537 2109135 1916379 984027 1655385 1971722 3127319 3093332 1051190 1078835 1733684 1207027 1063244 2170286 866056 1453755 3282978 2989930 1848447 2245238 1796208 1741443 1359521 1189016 4110296 4807435 1182781 1657070 2383827 2843212 1735138 1749235 1498074 2475040 1900027 1641424 1213746 1088730 1189044 1053538 3586896 2640404 1716462 2387648 2050814 1210520 1829452 1636601 1603548 2583369 2682717 1278149 1300803 1275365 1516290 638390 2605167 2655524 1917332 384220 1917332 . 1917332 . 1917332 1878473 1858456 1783685 1830975 1805366 1765516 1782554 1769771 1785283 8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one 54811 58546 51059 63643 75026 68090 56911 57570 70002 67371 89797 77352 65362 63200 71610 49152 58940 62123 61778 82572 52547 68728 64946 73500 63470 64346 62877 75359 65199 68933 59041 76680 77650 68286 62651 56060 73761 65368 58870 60319 53924 59869 67561 69042 70096 84631 69863 67560 55305 47587 71058 77934 72467 85673 82330 98035 72270 66170 70683 76373 69370 65934 61223 76635 58940 56526 94202 68226 79483 55442 53813 73163 53813 75551 53813 73613 53813 59014 76583 65539 69728 68928 71971 65557 74718 75362 9Z_11E_13E-Octadecatrienoicacid_ethylester 87019 154044 73548 73054 159709 115418 50752 48745 98282 63718 67359 83764 69972 65405 42254 65750 70221 75799 60877 49831 80065 50434 100631 88482 128645 111812 64907 76242 59451 70475 53412 55331 103624 154525 79079 69821 86815 76376 79542 69108 67320 54129 106565 80525 56442 48584 118723 80111 57611 81900 36575 53050 44725 52167 45281 35408 63447 83125 51447 69596 69531 77044 65779 75533 74453 85203 61811 76707 55147 48806 97594 139557 97594 237597 97594 191486 97594 86118 85552 83997 84547 84594 87360 94711 91385 90824 Ala-Arg-Ala@6.85 152516 162456 171176 146735 247478 121141 182567 156485 77061 114250 137208 167597 208372 180748 124822 171233 199796 192990 149965 219236 179582 236043 123283 115947 236817 130340 182094 120001 146709 142704 219991 204815 163814 228962 136148 162512 129853 239069 189086 168926 227689 222364 213531 172979 152251 147593 110129 99194 125707 55530 80296 224982 63144 152254 116548 182605 239736 187251 158380 152339 369940 110198 183439 146203 177138 101945 215454 246060 156926 237576 198789 250748 198789 15463 198789 16178 198789 167671 193886 165630 186783 173287 163308 164166 159812 159396 Ala-Arg-Ala@7.50 26396 33480 29598 24930 47063 21326 48036 31212 14232 25768 29160 30224 35369 33785 24102 34017 37870 36777 39115 41274 37057 44695 22358 17522 38482 25773 33809 23737 25881 25099 45726 36209 26661 39028 24689 26979 23254 41414 33335 28260 27633 37340 34210 30305 18274 28382 22545 172343 23267 14212 16794 27426 16543 27036 18296 31551 25590 28485 19533 24329 40181 20039 28286 27288 32798 14927 33986 29822 27672 35236 33749 38486 33749 . 33749 . 33749 31313 32483 30952 33907 30304 30741 30472 31702 29387 Ala-Glu-Arg 122660 133191 137622 129463 205594 100556 171675 149338 83464 125442 109863 107137 164310 155835 108789 168229 188972 152339 140640 176712 173185 230634 110988 78330 226841 102677 204795 146283 120005 110480 228491 154595 102927 163871 81105 112685 90746 101725 129726 92659 153460 165914 141588 132586 89835 127192 102748 108108 105957 54329 103973 82328 68692 145690 117661 177757 109491 107375 72143 113690 132526 104639 166884 100280 136038 74709 150636 139698 116935 114046 131373 137833 131373 . 131373 . 131373 137864 136699 130360 128654 136218 134586 135620 134031 131553 alpha-tocopherol 107101 109255 125049 110929 92147 120351 105551 86647 125989 112256 90284 97639 103659 99024 99348 99376 82861 68501 95750 103876 122271 123965 75289 72156 83512 80229 81350 108673 76202 88824 81673 99332 79165 80904 97531 92578 96251 107233 110331 115045 84828 79600 71948 72344 67205 69531 100211 97715 85458 115516 89983 80108 52125 53894 84289 88186 62428 72129 77913 77566 80567 76177 92152 83754 96884 77183 87304 104676 73151 62066 115757 134748 115757 114384 115757 87928 115757 115772 106917 104074 102842 100657 96392 95369 95134 93711 Alprenolol@8.58 1390165 1128558 989198 941191 819486 923064 827881 802368 997256 1090247 954615 892739 914430 856269 1032619 724484 801857 895206 953360 726154 830002 776139 878931 923062 912466 1104422 866098 1047969 1114463 1057445 702472 943909 881528 870130 1101837 915980 953502 1136177 937822 892222 749329 932416 808312 731583 1171984 912919 1177274 999361 789535 1229368 1172480 1186251 1359001 864947 1041957 1245610 1100077 1485049 1279597 1096978 1139612 1072734 903367 1118837 981223 1259477 1026613 1179256 929610 876933 1033644 972387 1033644 1141211 1033644 1264130 1033644 952917 909014 861715 916090 917064 967641 945444 959919 957325 Alprenolol@11.53 677992 184559 137429 192620 290541 190228 120807 122963 116461 166207 139919 202273 329783 128664 231535 264400 269362 555243 239296 129131 150442 118894 160908 375016 542946 301406 257126 403958 140116 168236 144925 104506 141241 163785 308186 126520 424326 390730 159099 184359 216450 138875 118939 123994 235283 205920 122865 168564 137823 194249 310347 202375 188649 322674 62562 149205 124251 337212 158245 165290 247633 193972 129207 292237 137882 95336 94406 183295 165100 167725 334363 208109 334363 563100 334363 543477 334363 330975 310982 320060 310563 304961 301403 302648 292204 291886 Alprenolol@11.60 1299666 488924 378346 370428 919782 293981 156930 198200 263806 268421 342451 477657 527517 164603 320282 262895 522048 555246 472806 240706 311054 213410 291377 749687 1356408 739934 585833 1051810 249677 227502 221997 139453 277050 553923 519582 290959 806157 687978 434455 325908 215035 199121 369521 230688 446790 295426 512520 228068 294683 622110 438245 475004 294147 759219 119950 249725 194817 855611 313449 349435 413851 337748 246379 680840 300248 302797 211372 459806 216203 257747 663184 208533 663184 1254231 663184 1220463 663184 631168 631005 645914 647407 615828 601568 629154 613612 600022 Aniline 275065 553647 252052 293134 335839 358906 334208 251183 260558 252121 426274 463334 236471 245168 247071 284176 326038 220744 242898 196900 264093 246773 287852 385407 361005 347168 362881 268640 235252 199545 308725 227197 217520 249892 302689 263359 219629 222963 382159 311093 299691 331910 194976 228031 233437 231578 241146 260844 256370 245936 166630 192258 218506 212058 146112 207850 180921 222113 196056 208526 187787 204862 270808 265638 228666 210657 217801 182708 240767 174491 272577 247155 272577 196650 272577 176132 272577 260274 270630 260222 254788 256048 250325 253913 255054 257326 Arg-Asp-Gly 126485 142641 140438 146888 224431 136930 202643 150610 92278 131024 111112 124351 185828 166203 109363 175062 200355 177813 164964 193333 184524 239642 129551 85557 339070 120980 213869 175015 120921 122291 234884 186254 120099 192132 106464 137232 99088 117494 119351 80958 206639 158330 128592 147171 80880 133063 84853 109885 124493 43911 101462 59805 57638 147576 112444 202431 116362 97117 56057 110850 102615 135571 196553 96812 149496 60198 155380 126778 113406 113376 143774 123109 143774 . 143774 . 143774 144519 139834 132782 140995 134882 143052 139493 143536 138143 Arg-Asp-Ser 40829 50039 46686 52014 80138 43264 66060 57763 32895 44172 39184 42742 62901 60034 35454 59396 68275 77287 52640 66599 59958 83868 44029 29147 114049 47784 72181 56987 46526 45622 82349 69153 47258 62003 39097 55852 35618 39618 42241 28186 116122 50774 39704 47006 28987 51057 26718 34876 44559 13323 33236 26305 22039 49768 41794 69769 45602 30566 16717 38079 31102 53585 75584 31437 45766 18226 49962 36902 38489 36916 44189 44095 44189 . 44189 . 44189 52533 48021 50888 50766 50620 52299 45853 49834 49500 Arg-Met-Gly 47584 40459 41549 38043 49712 56171 14794 20707 47097 44034 43279 39690 46125 37998 30944 47972 43268 46096 36911 35551 40646 38199 56951 42195 60704 57049 37260 33648 37458 39209 46252 36604 59283 67724 51612 44274 43908 46882 42787 40273 37242 35492 41011 38812 44510 40036 48350 51790 38502 35818 29787 38176 32621 38128 40227 37729 45695 44272 41394 38066 38446 40587 40955 38593 41523 47693 42684 48975 42682 40821 41002 50720 41002 50765 41002 53181 41002 41741 40926 40423 43467 41527 41282 42016 42332 42947 Arg-Thr-Gly 386025 405701 408010 466708 690307 369238 531530 385933 343123 344328 341691 366597 497059 513984 284541 448947 508121 641103 396291 490561 422353 572683 349401 267100 529868 453315 607608 478036 361857 351712 516906 563584 456966 496212 302858 500503 329228 375641 405520 288045 1081520 415657 335317 339567 229462 372611 246444 267970 339284 113834 248862 215514 153155 347374 280985 490641 390199 240609 197201 284145 340430 409939 592290 281737 458041 149617 392197 306711 337209 345589 426977 382200 426977 3643 426977 4243 426977 418858 402694 397610 396907 397211 385175 390936 389178 391242 Asp-Phe 347515 16737 252728 211346 63103 113493 222868 167536 190183 225933 305914 408358 119713 139030 249187 281314 108983 103167 258766 240944 128000 106051 189811 233767 180618 139666 154521 139711 98999 88681 156911 251739 94639 65700 274159 338181 192040 278648 219794 233687 146616 156740 125706 114703 208188 84151 180971 164663 209384 213602 144265 105943 169434 194257 125442 131108 114719 132288 112522 121058 195662 143387 65979 141893 600465 71064 142889 3764 166640 107328 165691 11111 165691 . 165691 . 165691 185439 176364 170949 165857 173365 163224 160826 173103 171221 benzylbutylphthalate 547918 292620 123914 867179 347833 888836 764714 533194 815572 539680 199894 544720 264487 732193 583862 357499 352966 772913 352458 705199 406529 211980 638646 439161 641456 632245 300226 371877 756669 413786 303758 286596 780188 854955 742627 256854 728312 539787 467261 460497 87976 242832 635506 399249 526769 110590 602971 342978 215749 348578 474004 570670 918656 699896 775154 289064 167148 275583 790272 418243 787827 608322 737247 301766 17093 42574 365111 382037 501624 71564 1268828 437211 1268828 131716 1268828 241910 1268828 656890 1064624 930857 320492 932269 369606 393701 193653 419032 bilirubin 2034985 4562661 6591140 4197192 1442672 2463125 1331975 1917686 3092966 2094130 2716590 5217604 3247029 3778786 1897664 3058497 1030321 1773570 1667234 3105452 1214441 2400364 716231 1025511 2389557 1357865 1702322 4158761 1981708 953498 3030525 1844588 1783329 2033158 5287338 6827429 2894780 6024702 5471659 1828370 6813881 1752575 2432069 4350569 1955515 1793238 2027382 1741563 3445644 8313200 1096039 404156 987378 1767476 3916544 1753698 2380322 3445968 1956624 3377383 2340612 2327348 4194337 2593497 3558936 6919448 4253297 2337817 5607222 5720501 3704319 1114886 3704319 4028783 3704319 3327694 3704319 3677418 4058142 4108138 3850636 3997873 3985809 3607171 3335195 3334012 biliverdin 102345 282029 477874 254648 129000 222234 94728 164348 182366 134455 293415 177985 163918 194569 152929 159664 94686 154797 219176 269439 153573 189346 108248 111328 220333 163015 143847 332207 128482 62102 158957 160700 109213 134438 263032 359378 326919 379895 318119 189598 325869 156863 275238 348869 195756 125789 226614 202081 349304 424397 89034 88171 110064 165903 168539 93284 121272 286916 137848 191360 161609 107488 94771 127920 340899 819418 258550 238232 272983 361669 260090 77450 260090 655391 260090 534893 260090 253089 247445 231555 230105 227768 220406 225604 225617 230393 C19 STEROIDS (ANDROGENS) AND DERIVATIVES (C21H32O2) 151167 71420 58603 93093 32538 38332 106607 65039 32589 43199 112163 62199 38253 36546 44234 66713 60263 . 196992 161503 90905 116715 30598 140594 86818 39940 70252 103969 22635 36887 103957 202984 175004 123117 39665 261315 46670 44763 126096 36887 120706 109393 152034 62528 50691 29593 93030 46911 58281 143130 48061 62768 162286 140164 148985 487976 37044 211825 215533 272600 238191 296997 80152 143669 425092 549227 213509 326322 97317 97655 267382 439719 267382 1621173 267382 2418759 267382 267020 277897 284105 274375 275058 274502 277697 294025 288701 C19 STEROIDS(ANDROGENS)AND DERIVATIVES (C21H32O2) 6106618 5699414 7316540 7156786 6649177 8040810 3390982 6324515 8544015 10843145 7749704 5815982 4262699 4509753 7578705 4919587 5005188 5871949 5693624 5340567 7063886 4460477 6101143 5443521 3892485 5187999 5231267 5401282 8377253 9462925 3771773 5573298 5520333 3653479 7548873 7156120 9106521 5970602 5806895 6160861 6053471 5023230 6947555 7019452 8829209 5472806 3364127 4200767 7681145 7359206 5346075 6997595 7627224 1680344 8611267 7800309 12378184 9069905 10867115 9476974 7479330 10305087 8633617 10385403 7479898 10504410 7244113 5445731 7560191 9001293 11034408 2462092 11034408 . 11034408 . 11034408 11101248 11046518 10680976 10897959 10950547 10695803 10914281 11015717 11086783 C21 STEROIDS AND DERIVATIVES(C21H30O4) 37288 45983 34632 26015 36671 38519 . . 45711 52080 32488 64108 40866 31429 39513 48271 . 16229 18597 28467 47835 66601 24943 36965 23564 26461 15242 21895 38531 26396 21970 25723 24624 30527 22760 . 34491 46263 26805 31582 23538 24220 20097 26823 28649 42295 26908 30992 25072 16076 31609 36102 26133 25313 22577 23340 39600 32110 37891 34221 27299 16793 22345 24689 23151 24268 21563 24069 22316 25278 29154 30125 29154 27724 29154 26459 29154 31733 30267 29043 26870 32285 28742 30543 27538 27659 C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2) 290648 247983 302933 385389 740091 454619 155940 166412 436898 618344 544865 371964 192343 112723 220784 205549 161507 342536 220534 165691 245931 114557 801134 311855 160894 276846 315547 157399 394851 256786 204137 224026 283523 208579 548272 361219 385387 269364 200055 254753 195436 430630 512503 420422 510326 275469 146785 280119 340623 301370 202950 338034 327541 69468 432801 288632 792106 560290 656458 671018 492724 994089 414373 385513 361148 534232 212166 171138 382487 518602 807190 155169 807190 999318 807190 1021989 807190 830898 873402 901049 967742 1024169 1045290 1116260 1151770 1169855 C24 BILEACIDS AND DERIVATIVES(C24H40O4) 23764 46298 47711 59396 15539 . 114013 35812 21580 17386 31807 29826 39595 89371 38287 36825 7746 43425 26383 94059 104295 105485 19119 39344 16711 40916 13162 24789 40013 43612 40902 69173 53460 30743 32414 29719 21487 14425 21822 9184 43037 16417 18168 22503 38717 24184 35736 42130 25422 22533 35583 . 18655 19553 84380 124244 86221 33695 15235 24073 13534 15361 38575 30940 29625 19302 35675 36148 45113 31323 67931 . 67931 111374 67931 . 67931 29108 41496 66186 25568 28404 30850 27663 55224 24652 C24 BILEACIDS_ALCOHOLS_AND DERIVATIVES (C24H42O4) 94042 59583 84634 83641 49792 41312 18021 44581 48345 70892 60295 56217 70543 35962 59220 55555 56782 70502 49006 51239 47853 33476 42046 58946 55945 61256 44221 46580 42026 41928 26505 29518 28417 53058 50789 52643 74311 36831 48866 51982 43471 22224 45150 33799 74455 34224 50442 26271 70692 120980 34804 63316 41736 29460 34015 28212 43158 73505 66721 51072 31417 50462 33237 52616 45265 64027 35767 30689 24369 31428 59919 29969 59919 . 59919 . 59919 60854 49010 56265 50065 49965 50797 50608 47946 54985 Car(10:0) 315330 621724 836848 311984 788298 657721 520056 270653 338198 165330 405131 576057 456887 468726 439402 985643 449924 117437 313660 701814 711360 916131 740248 1140468 827706 651685 640465 4127862 556009 243510 284194 291801 197471 331316 404793 874357 865248 796985 1253603 1883319 2059306 912311 1063484 167183 514933 183616 1054066 150411 542900 1165762 522020 514164 557154 988996 307891 420192 33748 489713 455051 850754 164073 67557 290159 411598 559742 666353 556558 1358719 161987 236448 156483 481622 156483 256991 156483 131875 156483 150881 108599 83501 55857 41520 30486 23475 17554 17479 Car(10:1)@7.59 637510 743649 58460 384429 67093 448730 668096 103950 365198 173498 630675 128154 94640 613435 99113 1112046 32239 29512 94751 121188 1034921 138289 700038 209089 727216 173090 139878 2506440 112825 82534 80368 110769 286414 346415 417111 691036 1062541 631458 608950 809306 2467157 1204011 57491 79390 669007 299897 877095 188556 695048 1086893 710751 489783 954291 797599 32873 37517 22646 267002 536158 588513 38730 16777 28260 298291 69783 53427 641599 135576 190534 252138 28115 112115 28115 51469 28115 32334 28115 52184 36334 46387 37179 30671 38417 43183 36280 42277 Car(10:1)@7.73 637789 743649 719909 384429 559463 448730 668391 687460 365080 173498 632337 614862 557162 606490 555558 1112046 468483 232999 390331 954704 1034921 1427240 699985 1675450 687153 627542 591540 2506327 636497 535143 265609 357540 286808 346169 416943 690981 1062539 634637 608932 809306 2467157 1203946 1011549 387285 669007 299649 874851 188972 695027 1086871 704819 489778 954216 797668 278230 305182 76166 266906 537092 588513 188737 44430 194224 298298 438960 365992 641699 1822617 186615 252154 133767 528126 133767 220458 133767 139799 133767 147790 135636 114740 121017 96150 102978 93851 97472 93151 Car(11:0) 164994 143175 332328 81471 325787 232067 138864 126750 110617 84536 119277 114374 102135 102110 57195 233563 79938 28192 57307 76422 218232 61001 97666 60324 75967 86725 70550 301822 109906 133550 29553 51275 36438 82036 133095 197149 170374 139884 70995 280718 108082 57712 240819 27832 108212 50780 49612 21221 229223 189327 245790 94230 104339 31873 66649 65055 . 135444 97997 109967 169367 34713 146101 60058 212701 203986 201323 383284 60454 80196 115883 68567 115883 73277 115883 68935 115883 109815 105506 101733 96324 90835 92663 89889 87166 87698 Car(12:0)@9.00 103412 68447 295916 66751 170861 88637 180844 165162 150100 112610 121192 73750 108649 160268 52766 238884 121374 39050 42199 58123 391700 38272 123623 58985 89755 60491 43370 183321 122401 382207 20122 58128 40680 41900 76501 138298 247394 217532 17148 99146 111572 60238 280204 43597 89756 84449 34634 18384 301512 211403 198618 93269 195664 26841 53666 63083 20302 74065 82342 66702 153778 13638 143674 49707 284805 260762 294189 602818 69564 45466 120758 48620 120758 39802 120758 36662 120758 123304 105375 100539 100028 97828 94209 93996 99586 98460 Car(12:0)@9.12 272555 397384 668776 168079 689133 361871 230094 111631 180662 108147 241261 337858 248192 228517 199794 526568 166829 55231 116771 212632 404913 355115 263851 273270 368581 306909 232226 1376140 240114 119527 126908 128517 93856 191164 159137 322071 282910 369156 480762 720067 280544 92146 451996 70129 193514 81121 304900 76163 280367 481671 357346 263631 137130 262914 116667 159203 16918 194106 177961 304588 82932 23082 103184 134812 177944 247034 216725 576564 73991 94452 61397 219047 61397 158356 61397 68601 61397 59042 40990 31447 23282 18039 13202 11180 99586 98460 Car(12:1) 353818 413647 648394 231189 498213 307359 388104 253821 231181 206973 400745 386950 281115 285612 158466 476264 305426 139932 183730 309623 494451 340331 284086 482032 540263 394231 324992 1382388 295203 282457 173443 198103 168845 258594 146554 310142 528401 473896 484047 511964 463041 201883 581171 164503 255481 190750 425242 85933 439294 607516 451856 335577 290338 321921 209276 147904 66178 193014 199580 229824 270386 48587 221162 205749 485984 299973 358272 917507 166395 118164 168285 267363 168285 96090 168285 56998 168285 167331 149935 139652 116753 106383 106111 105832 106225 105350 Car(14:0) 155826 132589 230988 91984 290671 143920 85021 51350 47079 48123 174086 141260 82865 98914 54132 156591 77105 55735 71826 87430 95914 80218 75165 93938 159175 115345 122864 289018 62197 59880 90949 83370 86622 139070 84212 132486 97294 153792 227152 200391 102990 41162 183365 44136 94454 71309 153199 78036 152354 172397 124803 124065 74805 117654 64396 64986 15222 104302 77277 97673 66677 22973 44642 71558 63974 86020 63077 218156 45957 55026 40591 206649 40591 100292 40591 49243 40591 44528 36313 23298 20951 18353 20634 19553 20440 18344 Car(14:2) 159832 321628 409686 172498 246960 131270 225807 157381 183334 48237 181695 306096 212794 175623 241361 528628 163820 85016 108689 260888 508991 484043 180440 309373 341930 256173 200566 961085 191964 111431 97107 103079 82034 117406 91990 189336 379294 215564 318621 336194 332357 134499 337175 118171 164973 51476 295749 43247 214002 434925 248606 179776 199830 353369 102012 66651 17864 90436 129840 205402 39247 11984 66239 113497 130425 109421 238714 690573 71914 75359 35208 197184 35208 79888 35208 34508 35208 32304 23676 16248 9425 . 6191 . . . Car(16:0) 658545 549370 744544 591079 899085 524531 448999 390630 351701 274423 521162 773206 257644 456374 317381 639096 381118 307255 371892 627078 450258 218475 453680 445638 939990 537092 496219 741657 410398 210446 304833 244099 513421 708056 475815 421857 603031 432310 834549 545216 308935 124694 1020941 272616 483720 117612 730224 226726 482614 666868 290313 491405 538545 981801 443704 177832 49231 165921 585989 340300 442116 155821 321307 221070 84159 199172 263896 573323 180189 118907 466256 680475 466256 81300 466256 . 466256 409270 376697 321409 168324 263087 133938 115070 98505 107278 Car(16:2) 56941 80355 134978 75111 101888 32732 87616 74217 46666 27302 70231 92049 63719 75082 59146 130600 72236 33506 39547 84029 113553 97170 56101 66212 80310 55808 83828 169235 60937 59784 50737 44220 31140 40448 44171 68959 100180 72212 66728 73185 86968 55422 118186 51952 45018 36154 75929 24883 96153 93560 93967 52856 59403 101010 60087 34386 20375 39718 49371 76065 41337 10877 44491 44541 46562 43228 70186 216174 41640 43655 31362 90433 31362 45920 31362 14453 31362 21269 26357 7705 18755 15404 17745 10511 13793 16054 Car(18:0) 282650 275212 514341 262838 448663 197511 117077 201671 191233 224680 463358 395963 232909 148850 153839 279338 140032 105589 309347 280392 243099 183022 157220 183846 302524 257444 512541 521758 307413 150943 149684 157244 229029 306885 194311 340462 241302 236324 499568 325035 280497 163426 583890 253620 505676 140013 412884 152222 441030 517223 316523 495100 328320 501205 290103 205169 124635 650393 460290 377736 205448 129736 237191 324436 206570 355703 224100 509176 155968 222570 316364 694296 316364 374932 316364 160375 316364 302594 285528 272078 262890 241265 237086 238240 229623 237217 Car(18:1) 1079800 1117931 1649272 966371 1163126 617072 848298 670841 734166 532279 1364072 1505176 1027850 667522 618681 1256777 613205 338395 1047603 1211744 795561 765776 408258 792064 1581005 864476 1889652 1860073 829804 303640 787481 774916 833612 1015348 586674 1177476 948932 744151 1616791 1051104 1329927 894410 1277065 676793 1384136 437289 1646132 536373 1174284 1390740 810257 990174 652913 1676117 653673 454080 239271 1527026 911191 1114257 566677 254384 441195 796522 654130 1071580 740015 3010505 592065 591165 644237 2654758 644237 1052002 644237 614951 644237 630324 532462 473521 428234 383490 358582 342762 325317 334966 Car(20:0) 13539 11407 28287 25398 23555 13800 7838 17007 18450 19903 22605 23533 17080 8468 16402 18387 7910 7317 28551 23126 26118 17986 10758 15057 15864 16946 30138 35037 24941 10825 7834 9035 12606 18491 14339 23663 16771 13556 29204 20603 17446 17687 33428 20319 33956 9322 26134 10732 24789 30908 21443 25287 21838 61745 24475 26360 11319 27787 30103 25581 12263 8854 15620 18756 12862 22368 18735 31667 10426 12485 21307 23247 21307 33050 21307 27797 21307 21463 21691 21196 19747 18475 16796 18219 17603 16866 Car(3:0) 446849 66254 165919 183502 213206 98017 339218 201128 56975 102909 337565 199010 510136 167111 109545 431042 67695 164410 134638 252377 113140 255975 187816 429593 341958 325360 578684 288396 104724 63526 421388 182141 209208 385412 121889 133523 178405 133687 227136 196057 223901 173762 202858 176760 271516 292848 178741 337472 404802 216801 357878 550409 265969 342969 51502 22486 4409 15929 167315 43153 41574 11676 16701 25850 59586 30565 21399 222751 117656 38941 4981 481727 4981 53643 4981 6801 4981 3391 2823 . . . . . . . Car(3:0, 2-CH3) 807577 270014 186558 142532 622787 213379 329535 245516 102944 424187 246449 229742 238464 233294 163412 247802 75436 72415 64833 351769 124591 145793 94565 303446 113197 137172 226202 233777 139085 157414 156707 187414 205762 230449 401438 209544 111279 133293 277659 475521 174449 205231 130664 125636 119491 155391 131999 200938 287904 92698 212288 467296 127135 61275 328534 107029 85894 85879 418854 127259 267455 154455 183160 251595 104774 177056 119269 870169 378481 408884 175131 258515 175131 239031 175131 155506 175131 174054 149581 130700 116114 99408 89766 81155 74896 75474 Car(4:0) 807577 124881 137154 96570 175311 108638 226083 132890 64742 423937 305114 225739 178402 117258 79708 178694 58236 59404 118709 135849 99786 166435 328316 179261 270822 241803 232867 192299 69103 157414 298895 127928 164387 204892 401438 109888 207740 159105 150218 475521 114843 109483 158433 98212 171771 210505 148451 256431 126446 129769 177147 173813 140335 196319 328534 50134 85894 43033 418854 75789 267455 154455 183160 251595 45884 177056 187269 870169 378481 408884 175131 130029 175131 239031 175131 155506 175131 174054 149581 130700 116114 99408 89766 81155 74896 75474 Car(4:0,3-CH3)@3.98 469310 263542 244037 139240 345820 159334 184292 122544 109211 190997 292102 192770 107702 119780 113282 163213 83637 88032 105963 156554 98357 71405 105969 286506 187854 194367 220647 235185 96252 86290 157317 143722 158077 154671 215846 240742 130591 94855 225462 229280 116023 162524 124394 105277 137836 158133 113644 126320 190213 102417 170472 256932 119642 81076 264713 131871 101744 177644 264620 181290 200278 110355 153641 178018 114330 89311 116746 103962 180137 199640 157291 179055 157291 145948 157291 138012 157291 150149 152666 143156 137674 132193 126190 123586 125653 120542 Car(4:0,3-CH3)@4.06 913179 386572 521634 332037 704676 341526 555693 393151 226139 302853 800061 481741 312761 370034 333003 380477 124969 141383 290044 250122 232166 184798 330705 502573 497275 568848 455981 484624 136630 152115 352519 342206 361223 271209 357619 398646 235159 243714 561132 355048 244661 284914 513672 368201 546306 520191 465155 508008 577863 250308 362251 887533 261535 244860 767119 370842 140050 246494 939182 378912 320504 236667 214327 290798 193197 210476 215828 210645 717632 527144 308989 610400 308989 283029 308989 232413 308989 302725 285786 262779 250183 234014 212263 204685 193475 196711 Car(5:0-OH) 111409 53265 77469 67694 75227 52071 61946 61912 30991 36913 62695 41304 62848 39323 37850 80767 49303 68897 122822 130495 42650 74833 96777 109406 101557 84429 128092 89395 23226 18554 128003 75745 75573 126546 85076 85376 88509 73448 72989 70359 75936 79524 96382 61804 62615 87993 69582 83107 98764 87805 94673 123836 109801 125235 28806 24102 26591 52388 36733 33204 45337 31284 23065 37145 40741 54006 22352 57014 48555 27063 17826 211481 17826 34857 17826 18920 17826 16646 12824 10471 7807 6536 4922 2566 2321 2358 Car(5:1) 99416 3607 42002 45033 68859 38052 55998 34034 29647 37332 55150 38412 15150 16815 21747 32155 14913 14969 22838 34987 18252 15483 20646 53388 27931 25418 49198 41258 14524 10086 39374 21344 34499 39576 34283 54187 29500 18095 35089 38538 36081 31201 50144 25774 15131 19626 21825 29841 25458 21330 41493 60589 36028 17559 39295 14471 17207 20232 36427 45157 55772 61323 32336 74749 47531 17293 16774 12281 24822 34615 32033 34443 32033 26333 32033 26841 32033 29835 29818 28224 25147 24609 22151 23180 22454 21499 Car(6:0) 109825 128860 171892 81683 197384 98448 194898 106507 60664 37605 145103 140564 89064 85372 62547 175093 78521 50372 77315 163023 128926 177516 169024 319717 188459 157930 163942 521827 65034 38494 102709 88729 53857 99692 63023 121644 117437 81756 194533 141497 343929 200200 174791 68245 140320 75219 228706 61698 127082 168274 108066 121359 131777 263076 65854 45451 9350 62911 114154 104514 27342 11640 30418 47715 59564 49132 60671 155737 44349 43730 20551 122308 20551 48803 20551 17586 20551 20777 15166 12278 6318 5587 3836 3314 . 2109 Car(8:0) 336457 582237 723732 300581 754116 520187 474452 362290 315331 143818 364471 532430 407254 420187 384262 909164 402796 121976 321470 731176 700321 876192 735299 1379329 635431 528719 595307 3201572 481504 229770 254396 257009 157910 270769 351155 680257 698459 587040 863757 1165386 1946040 986883 844455 190564 462060 158801 825528 120754 411162 814142 415506 329264 485923 769451 255940 300182 33902 345711 361640 625773 143083 47299 200160 266447 381348 416824 449228 1054762 124391 193123 100130 442124 100130 225239 100130 83993 100130 97415 73949 53271 33670 26243 17705 15156 11656 10128 Car(8:1)_a 12905 12295 528230 920672 12460 547251 12261 11407 404113 202140 904750 978071 1037077 975191 881991 1094105 204259 805221 9316 17521 13014 10278 335984 2303019 6658 1615345 1104866 868172 663985 9228 635766 1024106 437789 433934 472673 531450 899298 457339 878341 731660 894226 1758851 425064 1459862 11200 1197124 1844714 735868 1399180 1238000 980876 1033287 3073640 2713749 32843 9805 53914 191203 13831 526685 208942 41410 8625 187602 210799 206899 259986 732574 748357 10065 100052 1436959 100052 143795 100052 55909 100052 7047 66102 46250 35661 22121 3771 17617 12378 12421 Car(8:1)_b 237594 134113 92070 161577 90348 61962 442193 132263 78002 53968 174137 150120 195524 119104 75388 196353 49437 105287 125057 245698 123567 990418 84823 475985 190701 410353 390998 230855 128046 43572 99276 149560 78090 101302 96956 143604 203265 457339 139324 116710 894402 569205 100401 178699 222317 162248 164675 110882 192236 137303 267087 160405 302062 2713844 450716 259033 53835 191203 116928 78145 30227 41410 25026 187602 53522 34245 259986 125337 748357 411115 100052 239504 100052 143761 100052 55909 100052 97393 66109 46250 35661 22121 9198 17617 . . Car(9:0)@7.31 133290 88679 145342 111802 277243 308719 43259 78314 25772 58522 188081 67683 40061 44295 44398 102323 15795 32055 71043 91471 55458 41318 62856 66706 21013 62685 134085 133261 54164 52441 47407 38532 45377 104213 112726 62454 40373 54405 75775 176356 59152 72560 158619 34224 95221 58145 17862 30624 191795 147469 149280 129626 89011 16565 113885 75371 29942 64472 51975 49011 134518 108414 69435 38482 84259 71784 14483 51178 28677 63934 73515 112095 73515 45882 73515 41675 73515 74067 77468 71572 70023 67473 69216 66138 64922 64307 Car(9:0)@7.45 86312 77702 124897 43647 158997 106424 44300 38547 29541 34228 56923 54308 33560 41633 22040 71310 29318 16120 24822 38314 25284 26615 29010 29674 33888 37425 37291 113061 41124 27858 12789 22226 12628 29460 61595 100954 41044 40617 37665 127581 44981 20925 58145 34224 51976 19570 33235 12968 73374 57990 114351 48397 30152 22663 47256 29658 14769 72498 59336 59889 74188 22174 51899 53197 63105 68557 27691 88262 28375 48912 47307 44900 47307 52943 47307 44878 47307 42638 40865 42730 42121 41407 37393 39569 36388 40705 carnitine@0.67 2506917 2640401 1719407 1691035 3022242 2423276 3324772 2434952 1697098 1451158 2827288 2543433 2494476 2677328 2242535 2505280 1798669 1394356 1646079 1556678 1899117 2326341 1972033 1855914 2760281 2784726 1945146 2097609 1973379 1569852 2564105 2569333 1825347 1848167 2169977 1246563 2256769 1802197 2705182 2055018 1289690 1420935 2145570 1561670 2507585 2502561 1385125 1607787 1974357 1943839 1301849 2092437 1966090 2298977 1935988 1822213 2148771 1888857 2445041 2340953 1436884 1340389 1974456 1679935 1527398 1668763 1299887 1336120 1889373 2355477 1901406 1256217 1901406 1925323 1901406 1960823 1901406 1855894 1881837 1790395 1823810 1821179 1746250 1823875 1739885 1839425 carnitine@0.76 2044129 2329270 1708069 1597303 2224773 1868483 3127071 2121815 1383917 1658358 2118727 2474214 2047031 1987170 2049154 2193986 998227 936629 1667568 1807230 1494311 1896136 1278307 846787 2030713 1995834 1642271 1751678 1945171 1177040 1918339 2067365 1515739 1648256 1835846 1377564 1834245 1657256 1892939 1679284 703581 47306 1615623 1337630 1991286 1966409 1243343 1583420 1669086 1898903 2023941 1847302 1722037 1658560 1703254 1708306 1990699 1787639 2260943 2132277 1092551 912035 1661665 1342966 1664987 1407877 1145132 843828 1455951 2652091 1842024 757873 1842024 1390550 1842024 1398906 1842024 2014802 1842591 1906894 1844384 1992515 1745884 1694907 1613790 1648642 Cetaben@11.53 153622 158527 125276 114564 286796 45612 51170 74199 92662 41603 107569 53670 160100 36777 100949 83261 66554 60422 57700 83121 101422 69071 40567 90071 123122 75259 65381 96019 85371 44163 72583 26386 93427 193327 72014 98848 99686 92663 147368 124257 . 68346 137540 84489 55694 90176 190371 37994 112827 49105 72173 158067 99657 75727 . 83948 31547 77187 39952 124325 57062 46931 94652 68535 37778 22981 78814 44092 75083 39607 74825 76995 74825 128965 74825 124728 74825 79946 77895 74237 74554 73522 69554 72921 73048 68673 Cetaben@11.60 313075 131909 99792 92721 233380 75260 24126 58510 . 32988 82010 118343 128769 43994 82852 24126 135359 140733 116127 64063 81649 53898 83873 188991 335359 187496 131904 264243 67827 34247 59233 38584 72235 151921 126297 82090 208890 166728 120314 95884 . 55138 104986 65099 125745 72097 150522 63127 91174 164681 109543 131619 79984 201273 . 66301 . 226910 88993 100714 111885 103608 73645 179853 88983 99906 19896 118001 58866 67704 172588 . 172588 327578 172588 326689 172588 174959 165913 160490 169692 160517 162934 162404 161163 160197 cholesterol 3388066 3834351 3481091 3174693 3642695 2665189 1521048 2573379 2778076 2599004 3498812 3511746 2968407 1937034 2699390 3223455 3630992 3453701 3064550 3117918 3303978 2947553 3295962 3434837 3658993 3889699 3054227 3577707 2979551 2048690 2434735 1818924 2727933 3367593 2723296 2984419 3253879 2962533 3341466 2977268 3159424 2172708 3134595 2510481 2942725 2105908 3567636 2252966 3154130 3184301 2960507 3385291 2446255 3114911 2959276 3164375 2286352 3123015 3165702 2982677 2447059 2467125 2784461 3048196 2352351 2585998 2890422 2507221 2113351 2453162 3622294 2552823 3622294 3340710 3622294 3109728 3622294 3604908 3581294 3480650 3458894 3417688 3416932 3419902 3388020 3432383 choline 3737094 3565457 3502870 3156440 2397272 2979765 3216738 2937412 3006669 2338941 3528919 2934553 2698008 2993882 2956320 3213250 2794056 2893816 3834548 3147129 3079000 2839745 2299280 3467496 3414355 3041971 3156835 3661700 2420563 2616123 3211480 3363925 3179805 3444142 2611837 1703260 2560132 2798799 3050086 2735544 3333554 3001020 2875102 2850579 2834818 2492689 3356315 3404671 3266456 3441465 1205561 2797128 3048545 3595525 2899648 3345071 2047502 2406126 2927935 3273425 3496879 2893484 2844020 2607877 3096548 4521915 3513231 6364999 3902611 2458774 3520338 8839092 3520338 1337300 3520338 1393895 3520338 3494253 3544555 3416070 3331700 3406617 3382490 3413530 3425638 3341180 cortisol 77827 314638 153675 115858 143098 185562 264767 169838 330955 197163 90419 169759 179189 187790 182787 161893 259041 812201 255672 335508 173974 151085 230705 313009 415947 246793 385121 253991 284702 88119 311393 113125 194050 210995 318990 417547 242179 318200 386942 208090 187964 212545 433074 91026 255097 264130 358012 129728 187814 385205 105668 185011 313806 399572 185252 361668 253893 305201 245854 337962 216830 484970 300770 429764 275474 466296 297609 219222 201224 200531 253022 377145 253022 279724 253022 295741 253022 246966 248896 244509 246294 250526 247496 248013 249038 251297 cortisone 28387 85109 58226 55428 57296 66797 55462 65545 76190 54222 41658 55340 63063 44290 75191 76209 71103 128921 48954 48955 70136 83123 84311 74792 81211 101076 78360 103322 106478 31464 71846 44838 79677 64372 87979 63548 101736 113589 68548 66142 56998 76071 87591 39826 58207 75282 64387 49601 48659 73995 47480 72905 81706 80289 34937 87374 108853 127809 57959 84177 56216 95757 80921 80061 91756 57631 119458 65891 58621 61427 79276 38469 79276 57066 79276 57865 79276 77327 73617 72654 72493 72139 73021 74024 64172 72407 creatine 521183 342290 510537 361612 473979 224914 240017 367326 275800 359424 235518 349591 378395 336614 299297 319171 114874 236095 220761 144492 204278 268765 274100 171685 260617 170082 362520 327005 279908 94934 300200 346319 331240 388940 111262 100010 240722 221267 235910 254330 146088 186035 368357 229004 279970 364813 311280 451722 518802 215348 473235 487217 241031 256437 631284 207952 208960 176068 513350 429987 186942 236408 220763 204756 149205 128846 227383 211006 449606 377693 284022 377223 284022 . 284022 . 284022 286144 299131 289863 297942 306168 289952 258115 294575 262266 Creatinine 431933 480800 438251 471175 292013 256051 395496 352937 265449 355378 272843 323484 180936 196583 454149 384864 293624 327477 318344 309322 189032 386576 227347 220744 358259 295108 378332 354226 459504 190322 203144 266080 362790 359334 803196 498884 615835 649284 265624 321230 166522 676957 431822 362237 243147 328244 301022 248236 335891 395545 213968 276542 240686 290069 267339 234156 556672 476579 252412 156807 210078 314117 256892 314737 396167 459307 203366 246794 212602 300825 315812 191133 315812 . 315812 . 315812 332348 300817 279255 297118 260644 279106 258850 279834 255411 diethylphthalate 116613 49640 89621 48398 64047 61489 82533 74171 52272 73621 67083 59793 69101 60939 90628 54304 75076 84844 80554 69248 47073 70315 95354 65902 67900 62073 70229 57186 59279 46401 90388 54402 73465 76442 59034 54339 86278 86128 57285 80073 64821 50526 58111 5760 99402 60265 100490 78879 36123 131992 47122 100406 102053 64649 79752 44480 49848 105811 75380 81688 93792 48304 69603 57409 70605 107790 58356 88825 75395 72759 50956 81234 50956 19899 50956 18016 50956 54606 44166 49928 57738 49249 54569 40909 45699 55939 Dihydromorphine 135772 174591 89090 59101 . 10946 86265 134659 2326 . 156422 170975 19440 . 58052 27907 50061 46229 15344 32869 15268 21231 66213 177285 49447 129601 77503 40174 . 9804 55300 44883 14271 62230 107499 65084 13905 41154 9079 2117 8851 76198 8332 21610 52045 97710 11580 3513 85757 73170 37807 97351 102691 32585 109963 16053 20867 18911 40093 102505 102258 16177 17512 45650 41131 59575 106009 46611 18656 18101 54291 83766 54291 54285 54291 57361 54291 55794 54010 57261 54856 58244 55036 55243 55233 56131 diisononylphthalate 1283858 1065858 1479602 1530138 1106594 1487262 1181247 1164448 1486372 1418311 1385944 1156128 1285608 1263120 1502143 1251461 1163851 1316557 1167021 1216186 1481338 1154230 1312237 1287673 1225152 1279693 1183955 1230942 1324718 1650711 978009 1228297 1096033 1255023 1251339 1404763 1625954 1151110 1359551 1353928 1329681 1026032 1162824 1120082 1697978 1304428 1335091 1304496 1527738 1533560 1340048 1457969 1392092 1014181 1629792 1323913 1518515 1602998 1746524 1626850 1119506 1515283 1579089 1577599 1578551 1615527 1261423 1539975 1171520 1189701 1539955 940133 1539955 . 1539955 . 1539955 1488638 1468659 1445551 1438156 1432594 1391934 1522853 1558054 1475376 Ecgonine 346025 241915 226052 165834 228800 256644 221632 193798 206857 244324 246932 199843 139370 146793 87153 100323 62124 75848 104067 103439 216339 183913 180016 154689 158444 152274 113456 156477 77222 66210 180117 204379 99549 80471 89875 116798 114976 117514 214589 144826 125029 126733 116049 94178 161235 129653 125052 134085 127758 132008 137286 112063 184261 137111 78178 94504 125971 141696 101020 135305 132371 109961 103239 93448 93742 91202 38549 47826 128451 165498 197994 122922 197994 322842 197994 502770 197994 156878 140457 153281 149313 185700 119651 115773 150112 169199 epibrassinolide 204450 208388 207378 211044 195808 206184 195054 205610 199743 198257 189602 181117 188977 195127 191943 178003 186971 187280 189839 189560 189223 179218 195391 192370 185163 192679 183479 184816 186798 186288 192299 187133 187262 178154 185308 184833 187157 197362 189665 196202 173638 183796 179672 183948 185397 179171 187908 191185 177145 181790 185054 182531 191808 196374 181809 177193 184383 182200 189328 184733 178932 177563 185016 176535 182824 183236 176289 170805 177155 175814 215614 170959 215614 211014 215614 196572 215614 217122 205865 194101 190509 189696 185653 189627 186035 189236 Ethyl vanillin 73280 70173 71744 64737 72026 72987 69769 79447 71929 67705 63111 56874 60933 67663 68280 73518 72647 69611 53921 35058 67320 12152 36843 60593 25465 56254 58819 66412 71439 61755 69561 63762 57359 68349 65648 66212 32090 20743 62200 24091 61855 61995 52467 19020 67285 53838 18430 71464 58694 69698 61596 59452 67250 72287 63068 58293 69084 10800 21918 32801 55916 23771 63643 16953 63763 62707 59064 70880 77432 39566 59912 58987 59912 89624 59912 86010 59912 75762 72103 68746 68519 70442 24060 66717 64950 56880 Etonogestrel 117348 247327 154223 157534 306538 385669 615521 252673 142580 139660 85103 98442 239690 395753 199328 105749 313664 477125 49027 135314 112475 203580 223331 160237 208392 327404 46960 206600 90413 354441 281239 316740 94184 86792 75322 209151 295299 115538 318357 132285 186492 315680 144881 171569 161849 338616 316770 214666 69918 129180 205618 95256 334466 154193 244465 172336 243609 193095 153064 192499 308054 73952 293284 260021 265634 76191 180673 85348 298819 400325 126002 . 126002 332440 126002 239293 126002 134924 129895 114210 97554 121069 104538 89054 112953 124119 FA(12:0-NH2) 266572 64700 54461 73221 61554 56404 63415 52651 80332 66190 64781 53548 70768 54421 67826 38145 48261 70455 74813 37980 53586 49061 54517 56388 54814 114182 121321 75265 48547 59292 34713 41978 58789 64937 85901 51023 44008 109665 44867 53793 42726 49518 41350 41801 74208 48741 115354 53297 42291 85835 74146 79053 119729 71629 70890 60219 67520 129377 74741 53649 93410 54796 41255 56192 46938 148575 71165 184592 46174 46129 80547 76445 80547 80138 80547 90079 80547 75979 81093 73944 77458 79587 79463 82280 88179 84558 FA(16:1) 10461 25736 18038 5339 30012 12530 8076 5624 13842 9083 14027 14783 8701 9791 . 6528 12689 14287 8844 8347 6363 9509 9551 13332 26226 15682 7278 29168 5823 4036 6786 6634 8857 15577 5862 7330 17854 10320 31364 13052 9318 5387 11395 6937 . 9658 27672 5548 6259 3396 5229 7601 . 12014 6733 3105 2787 14772 5202 9340 7688 7727 7775 14092 16554 7415 15513 14698 4089 . 8688 7824 8688 21737 8688 22579 8688 12090 11531 10085 9768 8461 9950 9879 9391 10459 FA(18:1)@11.57 23569 14513 13953 20239 20420 65050 58211 44076 70562 19306 74319 9101 11974 32826 16995 59282 14841 16165 19925 11727 10401 40998 13162 12585 11670 11917 14046 13769 58766 26268 42450 31798 45801 12124 14063 65180 11617 49019 7174 10890 8384 37640 23235 43575 7986 5319 13454 10789 63114 18300 43698 11720 16098 14346 55524 42548 28691 9598 8781 15061 46505 48636 62135 84019 8356 9101 65951 69182 31301 39978 84091 77178 84091 9544 84091 20030 84091 10174 74437 72189 72653 61793 69000 66134 67563 61079 FA(18:1)@11.69 70841 114533 120580 58808 157506 65050 58211 44076 72756 47938 72206 78186 50627 32826 39640 56285 57930 63521 51590 44882 55051 42320 50168 70030 93685 96803 53715 107229 58362 26463 42511 30673 45728 78531 41270 48521 73248 49034 136255 56529 43948 37640 84073 42092 59374 39458 145173 35684 63939 75267 43060 65207 32287 81347 55799 42820 29862 93210 60988 84322 43902 47304 62295 84019 83741 71553 66953 73851 31301 45250 83181 63371 83181 26140 83181 18789 83181 76197 73570 72983 71573 66291 69000 66134 61540 61953 FA(20:2(OH_Ke_cyclo)) 64823 52955 66557 47230 93447 47939 20888 45872 68866 79839 66190 138243 30121 21875 41600 42596 9811 . 36164 86199 114320 61905 37940 47178 35391 37893 47708 67410 37914 74462 36618 161968 22307 45779 62856 79544 56506 . 63672 28680 57892 38415 108291 102278 56169 142697 90843 45779 64783 59960 27554 69852 51700 31679 220794 39130 56964 63883 27641 47348 38374 94544 60072 48097 42436 77938 62695 17719 61394 262316 53506 38310 53506 20312 53506 42750 53506 50871 41983 219825 239126 92387 49023 97732 95841 45595 FLAVANONES(C16H14O3) 82806 119464 89800 61162 220299 110193 44761 40790 42974 21788 83353 90820 51049 49576 30371 69731 57227 82398 56080 60653 174777 75518 53366 48860 98847 115238 33271 129158 29106 52662 64661 47466 65414 130024 48402 67706 93175 271840 210030 86697 59407 37443 118675 22826 68318 99871 184648 125003 57586 82113 29941 72149 39425 82440 37860 210275 62520 135406 95045 90648 83632 105350 109836 161239 104077 85380 72815 72634 43233 42538 90376 57737 90376 78429 90376 78905 90376 94249 89364 94583 96848 101933 95191 96981 90543 93929 gamma-glutamylleucine 203555 143014 132426 106258 195128 112369 119152 114693 93535 114642 216430 155467 75111 60211 107660 136876 88507 94420 90993 83691 113581 102223 158919 240371 186346 169539 164138 126011 103767 90882 147691 131486 152002 160042 203689 170002 105098 122930 167583 123317 149513 145874 122855 113486 118478 136174 104448 90536 169892 122540 73515 162015 126542 132938 160301 96086 95476 146345 154028 149131 115323 130714 106070 164747 142227 162364 158827 430387 255290 118145 157239 218727 157239 304515 157239 306611 157239 159323 153463 138638 140044 143244 137054 138301 138060 135279 Glu-Phe 82631 71194 47854 41884 70562 43221 72047 53923 42329 52811 92269 69731 23905 22970 39591 55419 47337 46640 42980 38915 41147 36362 51083 61573 71217 56263 58600 49941 41831 47092 46857 46995 48439 55427 75460 66047 44041 45646 48156 48260 48765 53736 48169 45899 42743 57366 39900 37075 70136 57384 32426 55079 46629 51524 55407 42445 34200 44367 63265 53497 51110 41609 32217 38590 47580 71830 53682 145802 68579 38642 55390 102791 55390 . 55390 . 55390 54321 52907 52077 52864 50791 53096 45754 50201 50362 Glu-Thr-Arg 151056 186046 175069 181991 280610 154212 254378 204060 117348 175165 148184 154225 227382 226364 145492 227007 269128 223595 217095 248905 241790 315270 160649 114077 359523 144011 261664 214955 168057 160439 299027 232429 153826 238389 135812 157816 127084 152363 172045 115639 226793 220828 184206 189598 115597 179519 127797 147075 156970 67593 136332 96659 83789 195614 162365 261335 160224 141718 85574 151316 162097 175723 249193 135239 196404 98569 200769 182089 156882 154090 186541 180658 186541 . 186541 . 186541 190130 187475 183170 191373 184659 187743 182978 186454 184371 Gly-Arg-Glu@13.52 79549 68924 68377 65764 80447 92111 27248 50017 78996 75989 77067 76211 81098 67485 54187 82646 73576 76056 64879 60564 74788 61547 97256 70088 91221 102007 63713 57566 61981 66196 80417 66533 104408 113794 86896 76076 71607 78907 73134 70177 35451 59615 67501 66506 71661 69117 79370 84667 62217 58551 51390 64077 54034 59947 68033 59075 79280 76216 69793 56509 69874 70330 60360 61411 67855 76020 67384 73938 65340 62749 64411 75303 64411 74868 64411 70849 64411 67126 72271 72951 71521 70453 71800 51909 65209 67359 Gly-Arg-Glu@14.27 96084 91776 96046 73642 120653 86159 24355 56435 75706 77865 106741 101948 66683 63840 59548 94043 61300 69520 86740 65556 74055 59812 124278 85479 144657 129351 104170 76040 80072 67841 80150 60193 105711 137425 75715 54476 71359 56704 82204 73088 78168 60241 118162 60779 78326 58905 100475 81558 75938 79019 60545 92685 42785 80315 72873 63885 62638 95408 78266 68890 57816 71921 46641 72564 59204 65058 63783 61492 61791 54113 77220 61700 77220 86079 77220 60172 77220 84295 64231 82388 86288 81238 84306 73266 69190 66976 glycochenodeoxycholate@10.02 130121 71178 411612 31146 191686 51293 207653 63715 64216 58364 137186 127655 158399 270086 73826 34176 27172 228993 93115 42995 104987 36085 81184 29413 96758 49112 176382 128371 100364 140223 94487 100487 89929 33688 72157 75537 86950 32609 69481 14056 66184 57217 324864 122339 222559 423137 41236 240775 253973 150358 80614 273055 53567 62027 362178 178741 53195 72831 108687 229032 61644 114529 70982 40544 135511 53841 136651 110479 165349 105485 135340 214149 135340 222436 135340 213284 135340 141889 131214 124661 123248 129135 119562 119068 124181 123403 glycochenodeoxycholate@10.16 799708 341245 750215 34457 243975 59125 498671 104064 160694 152227 185606 329475 446242 591081 237398 100611 153649 228298 263661 44914 130125 27097 115851 112859 96464 49112 248609 389618 136072 535470 369320 467019 254884 88088 280057 450421 413717 160362 69661 28845 597746 250734 203102 67709 668434 1895781 41210 516454 885206 412668 80804 1046357 311109 211408 435104 315102 138544 95750 388622 559995 257246 197456 100098 53356 133366 256179 163185 158469 738144 343629 346185 998973 346185 10841 346185 9705 346185 340458 335107 319306 319265 319144 308320 311653 314233 314145 glycocholate@9.54 491451 218354 582985 30389 356898 186752 659187 172245 110113 96618 229038 385333 312867 1185765 49291 80868 153063 423677 115830 28298 227376 87271 148362 49469 330766 90616 191603 256829 263846 537653 246773 162553 153301 96408 269021 188797 234886 23013 97232 65844 355179 171206 1715035 433896 580910 2279790 30963 521888 734017 390505 10796 775421 203148 189511 1007227 510793 99552 111966 334987 841211 324934 523087 124897 80704 55487 129795 73191 94125 300737 385070 437814 3304956 437814 104671 437814 96571 437814 385906 420220 355651 367710 353232 352164 355781 361462 363677 glycocholate@9.62 50926 197626 99062 30389 62548 49096 59077 35209 35787 20982 230426 384972 42622 140968 50953 81559 147947 404833 111657 25609 50567 12209 138974 41691 42904 20049 169628 44792 49677 59778 44022 163207 153526 96456 22392 34360 43180 24427 28478 66678 40047 32437 148446 427821 54763 170573 28873 77129 67563 38157 10887 79929 36349 36964 1009732 70607 15611 23545 50669 109685 51397 53305 24227 80488 45425 144802 33354 21442 334807 385394 437963 3302085 437963 38861 437963 31810 437963 51383 413855 39652 39675 35352 33739 42907 42182 409234 glycocholate 61684 321205 147457 . 87966 63933 99712 248144 33485 140595 273544 582415 446662 212640 19403 98941 201705 599353 172202 . 296613 114575 190345 57933 63993 121840 241838 49670 70703 75573 38231 237570 226068 141030 338158 36067 57106 . 142019 63958 80746 48290 199092 58458 85770 228377 66103 117864 83745 59148 29839 144895 62247 52138 107837 94902 151885 47408 67790 189925 71188 68894 170578 97915 64377 27014 93437 132305 43888 39828 66764 5111155 66764 45257 66764 59117 66764 70364 78278 56425 54997 58865 48857 63125 55580 53842 Gly-Val-Arg@7.52 112012 118337 104715 99804 137803 85431 97940 103848 85171 112793 112307 105431 105483 102619 92421 105690 119661 108568 106216 117399 105726 115018 97179 113221 93066 102410 117558 93906 101531 90573 109925 114491 96280 121455 91856 101465 87068 111320 119702 105670 81981 102090 113279 91444 80167 92452 86815 73048 96679 56333 84520 122775 73953 94141 87504 111478 146732 106507 101452 99218 158617 91480 94219 95287 100201 82275 101826 126334 92614 101321 131354 107901 131354 173248 131354 197757 131354 127674 129334 136471 138104 135058 139061 137063 141023 142067 Gly-Val-Arg@8.20 122652 26914 26242 20566 36455 15554 36109 24633 47078 21196 22622 23336 31361 29539 17327 27470 28633 29983 31703 33596 31864 36144 19909 14781 29834 21720 28309 18194 20178 21699 39772 34719 26686 37241 23171 22374 21771 37251 25125 30037 18604 36719 27338 23727 14463 24304 21419 16645 19179 65674 16058 26997 16155 22924 18532 21220 25060 23145 19799 20755 41122 15772 21842 25593 27292 12259 28765 31782 24448 32011 32101 35763 32101 . 32101 . 32101 28801 25216 28273 31214 31823 27705 30765 28921 27166 His-Trp-Glu 105114 145551 103561 135979 21202 57550 129248 104590 163686 207942 87621 229156 105137 99235 53249 202405 136947 47636 55423 117577 55482 132124 19848 79738 88747 39377 155307 106226 60172 79311 152575 28814 118855 172890 169233 205145 40139 136444 158794 68995 92290 62244 42368 110879 57131 44487 49219 72023 70966 130546 49710 48774 20551 113011 32463 34837 61771 26966 14496 27556 37900 18117 25960 88393 144713 75138 35130 20838 142378 24830 111196 2402912 111196 21591 111196 20659 111196 112421 111255 112380 107676 113405 108946 109554 106213 104880 Hypoxanthine 224423 233326 186420 252306 1041374 235288 117732 239613 45328 332658 167421 224068 369032 276826 166193 164692 142755 896576 209596 360064 309623 224177 242385 207621 339054 382679 108115 135577 201757 146367 209878 272739 160653 105619 337473 106899 2745662 1112587 156338 407449 215338 201568 164034 139401 350579 1866073 431659 473354 281655 90744 114988 376096 410720 232147 289557 315497 377700 546790 790657 254686 673685 169321 2499960 226622 375580 248235 244702 440851 301318 269104 381191 317997 381191 54793 381191 53927 381191 372526 376947 384158 380130 362590 377553 370165 373981 362201 Ile-Arg-Gly 188421 213030 213754 179295 325042 136749 290659 177457 103912 180586 195206 187562 224199 214116 154263 226474 238775 236655 240206 254150 251927 278044 161940 113846 262650 155716 233627 138618 161139 153597 300535 259546 221624 310656 192656 219917 175151 342972 247446 239392 190101 311061 289216 204643 124984 212717 185716 124809 178149 104222 118854 214520 127415 206462 146039 183472 219498 229809 167228 189603 391281 133304 161461 209082 193222 118117 258506 304376 209900 309886 227784 391984 227784 . 227784 . 227784 224954 214415 213014 197443 215223 212326 209393 209411 211677 Ile-Arg-Val 58609 87673 56810 51319 69341 40049 69394 36009 39623 48932 57253 52141 65482 46064 45522 60649 67563 50081 63971 73918 65331 70373 42386 64248 57058 . 53169 51871 45864 35427 71945 56448 71320 95640 69878 60759 44139 96381 77131 90142 42003 96725 97925 56525 27338 80244 45750 54311 52538 27950 41481 56495 28187 110479 52318 76472 54664 60218 47026 71829 101919 42787 38622 60447 45223 46003 70573 120575 67627 97422 72264 239077 72264 93104 72264 96447 72264 73292 70170 65057 65860 67792 66845 65307 69888 67820 Ile-Val 6802 2045 16056 11835 33000 15777 3918 28991 7034 10528 24500 9753 11907 14054 27827 14912 4793 16590 11536 1475 9704 2666 34594 6718 13771 13278 18939 38765 7588 13828 9121 14121 6307 1646 14157 6869 26730 32157 6140 13720 8070 12762 12885 11507 10741 16602 5557 7826 11780 2549 7302 31402 7095 14608 7817 6701 12216 9247 16850 6076 6303 10981 14654 15128 3277 . 15703 . 11299 21211 13270 8657 13270 49066 13270 49059 13270 12912 13341 12026 11665 11882 11533 10955 13126 10770 Indole 9224250 4434391 6405599 5707439 7675995 6322239 5330784 6271026 6252943 6589372 7560784 7331486 5060605 4677123 5012229 6142856 4792283 4767204 6595294 4331078 5665040 5259625 5944413 6378311 7297400 6488771 6684259 5986128 5742255 4340343 7291058 5999304 4489992 4784641 7323123 6741245 6190706 6157546 6254345 6837039 6336561 6826370 8158143 8249967 6718903 7007674 5425816 5869423 7296149 5895246 5170054 7589091 6733606 6029546 5864960 6073359 4781103 6007115 7484481 6986483 6195344 6333495 5274471 5533299 5657186 5969506 5915675 5814309 7970608 5906487 6202624 6578737 6202624 4892536 6202624 5088635 6202624 6186914 6234099 6094240 6274443 6219650 6169623 6167600 6118895 6081897 indole-3-lactate 31638 42010 34464 43281 31715 35662 23727 36208 40454 45300 39347 37505 27283 23983 28072 29979 21227 32508 40011 28603 34471 27398 38591 46996 34352 34634 36647 31861 . 15255 30465 16774 38067 36974 35227 34609 62955 60351 35521 27347 40329 52181 39140 50475 32214 36753 29029 28768 25791 23753 19428 16586 23495 20456 28225 27698 24775 25374 22880 24008 31222 27515 21172 32216 38422 30580 31154 27402 28165 29772 33692 56259 33692 37916 33692 39939 33692 33294 34016 31853 31717 32238 32383 32891 30231 33928 indoleacetate 106934 94133 53495 31106 87275 75011 52680 55316 50695 79646 50090 59737 88098 106329 57420 56710 18394 23428 37852 55194 30438 42758 37003 46810 49718 50198 61459 70755 83224 62037 50555 66243 44392 45618 51880 63935 195018 330429 67532 48823 158342 269963 41551 49920 37445 42316 51530 50949 45584 27882 34326 52212 59896 49733 50835 55369 44987 58222 59329 56387 57051 62481 47843 105154 40565 44040 65921 123695 28792 48014 69377 26531 69377 54431 69377 50637 69377 74969 71712 68298 64237 68961 66379 62901 66958 70525 inosine 67018 63924 59966 41036 161459 66733 42326 35827 5694 100529 47199 34440 113455 80972 47195 48132 46752 126202 43373 44084 109971 83615 62051 51474 85218 56687 33916 36218 28203 38244 51143 65905 47178 23750 80787 30507 284898 122573 42248 94051 47259 25496 43490 26279 101151 201989 54272 79613 79243 24253 32634 94348 51280 45686 72407 45285 68349 108179 120124 73317 189652 29413 291544 60272 45577 41321 35420 163407 45811 35577 63859 114771 63859 15769 63859 13907 63859 108592 56879 30535 57004 52800 98578 98059 52283 55063 kynurenine 25648 148074 24746 26047 32079 34301 33511 23341 24062 25156 42430 45088 23383 22725 24136 29404 30046 21860 22095 19152 24021 24093 36810 35582 31721 33134 32901 25891 20547 16120 28510 19331 20527 24346 28685 25021 21219 20430 35182 28086 27922 31456 19513 20862 24729 23090 22469 21693 21245 22166 16115 17985 20475 17888 13125 16912 16729 21389 19760 16982 17404 19799 25660 24530 20147 20417 19952 17424 20127 17265 27468 24061 27468 . 27468 . 27468 28143 26938 24453 25598 25030 24381 23845 26727 26992 L-Arginine 85404 57988 81347 85876 81268 89496 118818 92703 92772 108273 54829 73360 89989 62740 . 92390 103057 109178 99116 104258 90562 120061 85044 111248 71049 67126 102974 97223 108172 69008 143150 99490 70941 72593 56077 55383 80771 112563 53596 75850 67964 79446 62099 86076 82473 92361 75552 66872 94625 71702 65119 88307 82939 89151 100372 61543 70059 61053 71650 51425 57024 54409 62859 73053 119779 59325 73421 17963 167939 80992 82756 24844 82756 51100 82756 53723 82756 72127 80281 72124 70332 73334 59524 64323 65994 68064 lenticin 52345 21123 22042 33414 59507 62622 22922 11962 182293 216745 101549 142960 91316 61317 50626 52295 10332 9809 65894 68182 72792 53209 18127 19628 53265 72738 48294 26056 75685 48874 39909 112325 . 1020 103146 99915 56639 64742 109392 131389 19941 52896 49266 57498 45022 18655 30624 59757 108031 88740 14227 7793 20765 88022 86197 76652 33410 25707 135029 78585 29831 6821 84741 45955 27320 1106 22636 32322 29016 13840 64470 52480 64470 56827 64470 55369 64470 61184 59547 54702 53805 54184 52956 54528 54851 54622 Leu-Ala-Arg 164920 181002 183188 165397 266844 119438 233905 143363 104736 151764 178168 145024 185716 178415 138895 173457 193774 204385 200297 142268 216466 151510 96862 102072 160435 137469 203685 120650 145004 124853 249608 214722 195765 283962 163676 189846 98552 221395 226165 165233 178396 272210 267726 123648 95732 185954 108028 107596 147198 87663 100685 154413 105794 202415 131175 181065 184218 8228 103052 125311 346697 83914 131322 119753 158905 110117 213844 303079 177839 174343 208565 415172 208565 . 208565 . 208565 200365 198342 191229 195808 191172 141506 192157 195901 195773 Leucylproline 84433 159404 91368 50346 88570 91653 325961 68379 109250 85873 75216 102573 60053 68469 103757 92716 74635 58103 84061 65497 81597 59567 88420 81687 106077 85448 85120 110540 89227 62026 55983 77640 74890 85363 164777 148424 123189 129538 83917 87913 67528 132794 81501 70549 60939 76641 94154 66345 87106 87435 75969 51773 87116 78951 47071 76488 87618 86769 48280 71852 91322 71481 81696 76924 100251 125634 86991 55276 45756 72978 101524 31816 101524 59256 101524 59361 101524 78413 79039 99397 73685 86982 73626 83357 85565 85143 Leu-Ile 66935 47385 121421 115555 26373 102557 32327 58774 42350 65004 64852 111911 89863 129504 119999 99187 35693 82413 37590 57616 34310 45209 32909 44716 62884 39952 56913 79519 120542 105036 104563 25685 38423 28992 148863 80582 41576 128433 107851 137589 90801 88350 38389 83454 43961 52582 16023 46766 65182 63461 36531 62738 21274 55918 20139 32167 84807 32444 18404 20096 33606 35621 59250 195864 123056 33420 28418 13578 105644 33844 79988 900700 79988 206783 79988 209989 79988 82849 77395 72793 73130 74413 68650 70785 71664 75169 LPC(15:0) 972073 565784 1100215 1113874 1344037 1027998 257780 655900 595010 750251 1911685 830280 785307 413627 360674 982704 590364 866009 775114 850313 556230 633368 610343 905355 729875 672302 1922678 1005297 492514 298341 891316 532726 1095550 2188944 948304 1134054 741585 1181336 1239060 1156028 938107 713649 1507224 821584 863359 710935 1063696 1034744 1301787 1689841 994411 1119573 551646 1369827 514851 478700 319834 470032 321604 391749 432178 442069 339745 479263 366710 494735 . 1066453 364577 306921 398650 2721041 398650 737940 398650 535462 398650 384552 351951 341882 349984 340779 347843 339903 363122 381989 LPC(16:0)@10.98 7508258 6481453 8520194 7918987 8279562 5858506 3058176 6201023 7735376 7210401 11318677 7725411 7075636 4454263 5877816 9061239 8055070 8914813 8728610 8734257 7054689 6788883 8333292 8802854 9858853 7352982 11858661 10307357 7896864 4755149 6667370 5308810 9603995 15286291 7442852 10021942 7576407 9998419 8815570 8197029 7652653 5820539 11105669 9662009 10079359 6313516 9847213 7608789 11651242 13872052 7774732 9245063 7436073 11419415 4654141 5520261 4075139 5628587 6999285 6601017 4157644 5032880 3914386 5575508 5110767 9448650 5199061 15016221 4522883 3760632 6120908 21620990 6120908 50250524 6120908 459151 6120908 5873211 5594844 5279685 5315009 5100689 5097472 5174859 5339926 5522635 LPC(16:0)@11.09 54610786 51185695 59333973 56246378 56938313 46738666 31078580 49317547 53527421 51862825 65548479 54348886 52188089 39885973 47784031 58391382 54833941 58422001 56497669 57832033 52705453 51806630 55939357 58395855 59717465 53763891 65719374 62853843 54562088 41366523 48568378 42676055 57723551 69932980 53638298 58689434 53576003 59111027 56624413 54381147 54184411 45496533 64293739 58841980 60021340 46930507 59477941 50930087 65379531 68768850 53692150 58996067 52091781 65536310 41419072 12698273 37067640 45163397 50646807 48784268 37254435 41875626 37135031 12267127 41956687 56707635 43407133 68053793 8807927 36039743 48661762 78198105 48661762 67155563 48661762 60618103 48661762 47821263 46358037 45092898 45042123 11345227 11477924 43280303 44036132 44740782 LPC(17:0) 2551001 2329928 3100800 2688325 2969914 1748204 649344 1603246 2596208 2714512 3851881 2367308 1574510 1123728 1042158 2823694 1939757 1679546 2607083 2599538 1537133 1565896 1292723 1848838 1771668 1576839 4809350 2795044 1981936 1215132 1436851 1125879 2243544 5188092 2160275 2559016 1676594 2256297 2484766 2221992 1983459 1376423 3642377 2417150 2237619 1047108 2557691 1470773 3511372 4275132 2686685 3049766 2047238 3593914 1795491 1655010 1540046 2286940 2166304 2242969 1486782 2180296 1647846 2049544 1478428 2214502 1227819 3107087 1164659 1303762 2216858 6215612 2216858 3385894 2216858 2964915 2216858 2158504 2147603 2076599 2031089 2040616 2032596 2033744 2061978 2153692 LPC(18:1) 1145807 839277 1324134 1251895 1345940 1056271 766904 1017704 1390339 1596848 1127055 1095525 1218934 858130 996496 896706 795351 836708 32044691 1170866 1083176 1192531 1233953 949291 25610692 848257 1076549 716190 1360990 745978 955628 1010871 1029842 717646 1100140 1149017 906605 998425 957274 1030065 22484738 1164033 33978340 1026680 1091457 841579 1016726 932433 29501399 628374 991517 945795 793809 947695 1001738 1064006 907451 930627 1044396 971191 796149 949704 943293 1043480 866966 839942 801499 621409 875900 1050105 1127805 598140 1127805 3294098 1127805 3032104 1127805 1122064 1086308 1072945 1098023 1060216 1045740 1121354 1180662 1131199 LPC(18:2)@10.82 5250829 4390753 8073971 7905618 6141321 4392378 2759668 6839127 5792187 8503097 8254702 5089652 5701863 3994422 5579251 5935848 4238069 5484794 6436828 7396063 6679661 7227496 6798162 6556787 4530585 5273787 11288689 8742057 8467745 5341203 5093396 4641273 6114147 5211424 5195872 4991418 6465823 6099736 5542417 5408127 7073263 6355110 11150430 9829870 7422281 5317299 5265748 4922889 9147402 8520589 6841261 8796717 7381585 6593249 4593824 5255816 4388720 4082021 5958455 4641015 3690509 3710700 3866495 5970386 3457943 4293808 4172720 6284604 4980306 5003502 4808672 4425194 4808672 5055312 4808672 5189113 4808672 4650611 4449507 4299805 4702512 4473803 4658921 4708965 4976529 5213538 LPC(18:2)@10.94 34893866 30407746 46395792 45501104 40169419 31232187 22277506 41334708 38230848 46702332 46015195 36782604 37508562 28464237 37882634 37330076 29860287 35729232 39536270 41805740 41703181 39126820 41481557 40441891 31750525 36085324 53496040 46646660 46246688 36163857 33798734 32398742 37915254 33547756 34392167 33404326 40253371 37526231 36286846 35788327 41276075 38446215 51536506 12456618 41410703 35452837 33791446 33086565 47126424 43262864 40219256 45751581 41740221 40136151 31869163 34275899 30212525 27031072 37000115 32687837 24104547 26239501 27751777 36938325 24748736 29901315 29447822 36589718 32730807 33030809 31838122 26715613 31838122 6473890 31838122 6602534 31838122 31312305 30586443 29652373 32217004 30493629 30776488 31725387 32774815 34108641 LPC(20:0) 144566 188748 239223 297819 266150 113825 32505 177326 326518 241797 234504 189317 186169 50779 130206 270278 107907 149919 347460 270602 297232 208244 136015 194665 197515 175714 377721 293979 349959 119182 91118 53340 250356 283799 350262 278269 236615 217609 237533 177823 236074 170840 427768 249203 306630 108154 309968 114267 341821 462122 171904 335467 191873 448539 254215 326602 152531 274435 225652 292047 215315 238551 181226 194780 205923 338438 234537 633960 143580 154607 391241 599974 391241 44709 391241 . 391241 389336 333875 333383 360483 359827 401189 402331 417115 399435 LPC(20:3)@11.37 5668095 7115379 6283747 4892838 7640376 3975463 1320205 4360039 6559626 5633188 7988177 6725146 3978659 2239750 3638335 5725643 3802320 3887408 6953657 5411789 4703499 3964532 5488554 6746653 7957124 6206855 7097210 6759972 6887882 3743975 3546712 3327465 7198880 12107998 5685667 6046910 5416749 6785730 6814912 6102541 4153179 3607829 10207817 7085912 7667762 3149349 8757089 4675592 8248180 10605697 5648796 7948868 5686856 7964304 3971346 5252853 5181696 6868985 7939454 8129929 5259688 7226744 5073485 7253347 5083929 8343409 5351639 8783138 4094516 4612553 7752975 10192301 7752975 12273699 7752975 12546613 7752975 7662913 7605450 7593383 7921654 8077149 7936234 8147138 8243199 8279796 LPC(20:3)@11.60 1742881 3639873 3256887 1569265 4467081 1257405 429409 1141134 1987238 1295165 3275177 2601957 1125984 643466 786369 2246658 1359601 1764000 1565912 1527927 1714254 1024442 2031448 2410196 3889310 2838967 2168861 3341924 1819775 1108553 1047678 26560463 2001715 5684798 1469993 2067928 2243350 2198109 3594831 2026226 1622054 713075 5178363 1843838 1876569 974163 4911784 30616530 3129020 5538864 1249595 2384131 1399975 3222633 1517464 1359789 1149328 3038443 2804793 3231712 1349294 2131368 2023081 3231340 2289122 3964002 2199335 4120461 907550 36241139 2755566 7471258 2755566 6079896 2755566 7006328 2755566 2969564 2784228 2766275 2989798 3175469 3189600 3010451 2976129 3243423 LPC(20:4) 14065088 11360329 13441729 10031545 11217191 9900876 5792972 9169671 9826020 8758009 12261970 11370634 9356036 10055120 9387124 11285306 11818546 10156686 12127564 12301915 8809354 9796860 11029250 10687201 13716358 10643532 9043628 11237988 8668665 7239024 8439608 9395104 10918875 14443188 12047301 13557541 10789328 11405726 8904096 9076447 11301622 8546907 12228630 9849161 10332066 10910000 12787626 12531942 10764496 11319214 8977217 11493057 8852801 9814761 6539459 8430100 7768048 7680864 8171174 8327313 8752449 11573628 5960006 8096834 7187592 9041912 9095189 7781545 8353062 8710119 10205159 14635835 10205159 3011032 10205159 3167086 10205159 9997882 9570066 9390036 10117271 9791773 9910206 10022996 10429527 10696680 LPE(18:2)@10.60 946234 1999364 2555137 2292510 1642934 1385450 1916392 656285 493344 700173 3679723 1963576 981398 412646 303634 1401203 1886337 955254 1119587 824730 722334 940704 2843072 1650923 1442215 2047826 3953606 831624 502209 285026 3241042 681866 2665979 4695569 2452825 2071408 1658069 4068617 1119552 1214862 2202462 934273 3093800 749945 2541017 2538577 1485291 3008272 2573221 3235280 924581 1074045 648981 1518460 1741246 975850 1859125 1831060 1749731 1494561 2676869 416146 1454198 387602 1692655 1613255 1392393 1538924 488519 1920638 1724701 4092408 1724701 635828 1724701 417422 1724701 1728150 1689189 1658969 1684275 1683316 1702059 1698527 1707699 1729086 LPE(18:2)@10.64 227462 122644 196096 199330 195159 175289 542076 154141 1136652 215558 2781065 1166485 198795 649573 643581 217728 418797 640269 202107 1308747 657134 166954 324145 306297 263352 173443 424727 208563 153763 431984 247284 231956 320211 651005 179350 237170 197408 277900 858306 180247 185890 206558 259258 287799 442811 163868 419686 371018 274126 485542 272452 297773 237302 335751 600960 429251 445343 128741 216293 499631 115645 83548 368091 110194 413207 108674 377574 3657001 674068 523063 538631 584302 538631 329210 538631 284529 538631 523067 463420 455390 75541 462402 63184 74684 68016 75361 LPE(18:2)@10.75 1309429 592368 1141404 1011212 1296609 1063355 455712 696505 891964 1174289 2188400 906757 1047164 512045 520763 1033182 323191 502533 1318600 1042859 534132 795019 2026306 1613068 1623614 1157163 2448358 1224145 868299 345912 1258292 707681 1933279 4176056 875333 1265536 1138476 1744859 678377 743418 975202 908909 1636680 1445937 3019518 968846 2954479 2336373 1531365 3192184 1496525 2148213 1316814 2119323 476494 351877 416246 725395 1085276 414831 79525 429097 316080 513896 334876 972020 312030 2894618 554935 436719 442902 3510283 442902 1993665 442902 1691646 442902 427955 388939 372687 304063 392839 415519 433789 471888 510533 LPE(18:2)@10.76 3567108 1689126 3214018 2836138 3883872 2564465 961418 1774696 2538421 3116455 5842755 2530017 3123983 1399842 1205941 2649868 1682458 2437669 3492398 2830583 1493815 2580772 5698046 4473924 4311994 3111600 7512748 3039531 2245739 1000999 3281936 2906249 4623549 8347511 2131343 3093896 2960769 3885730 2858035 3005146 3183336 2626751 4265644 3548860 3964152 2731614 4271534 4859269 4308902 4146361 3301690 3566551 1870639 5757649 1145326 842393 863059 143827 1738962 886242 112142 1136542 847227 996300 1015692 1546992 1054758 5493135 1341933 1087529 1154989 6796207 1154989 2184391 1154989 1886122 1154989 1130311 918666 960756 1044418 1085393 1044982 1045444 1098884 1082090 LPE(18:2)@10.79 311565 249722 571961 485784 555237 224356 957518 352746 244919 442103 533593 289361 325287 169953 316398 259261 739709 277446 379144 419633 403782 397120 462110 341080 221104 262248 617205 422144 533017 387167 260517 199558 323071 273347 300630 219927 326970 308546 266966 242596 327427 271655 625571 509928 537320 303307 305146 243236 600253 531180 314696 551382 411915 319811 388681 310643 248460 248077 499931 303141 656197 269188 339663 386224 217869 244963 186209 237473 282473 266838 294133 164189 294133 296642 294133 220502 294133 285138 275370 251382 239536 220803 214566 212558 204654 371257 LPE(18:2)@10.90 1134637 409783 2229865 1745683 2390913 716360 755062 1257166 827946 1855196 2215598 1016859 1329587 693796 1167519 993459 584837 994522 1230433 1537726 1572454 1627231 1914496 1213685 716604 919424 2638195 1696041 2168810 1669294 1062390 809971 1274709 884628 1255545 929231 1256171 1259761 852304 864919 1036796 1016209 2831371 2252752 2206934 1449731 918312 1040640 2669339 1780961 1116558 2023917 1683096 1375168 1046391 672440 833206 673562 1707313 801200 529772 502058 558397 845984 655316 852513 504254 886904 1054000 852250 496282 351784 496282 621854 496282 431597 496282 496684 422298 365277 350074 306057 306377 289397 282926 288562 MethylArachidonate 4120065 4916496 3605344 3059381 3199049 3698880 1434938 2456097 3934903 3717970 3566640 3812454 1899513 2342857 3038174 2543944 3512837 2837623 2826168 3024815 2866553 1937165 2817470 2457676 2772359 2427991 1812563 2464537 3426203 3290278 1560612 2480524 2645031 2356671 4933362 5083446 3786084 3011703 2477193 2633100 2645229 2020175 2475585 2780471 3041567 2381905 2086156 2194565 3123606 2730969 1928189 2715506 2376329 812882 3657386 4599817 6464681 4372058 3743955 5222607 4035942 7990302 4199722 4784937 4121506 3254051 4768771 1747652 3634204 5122003 7185145 790215 7185145 . 7185145 . 7185145 8013564 7782887 3124 8345390 3618500 1515130 . . 4419406 methyllinolenate@11.72 128029 129763 167909 197484 350542 159493 80656 72563 201677 247425 258529 166678 116463 52847 130075 123807 69038 152675 105721 93459 97648 70311 309437 127487 66903 106423 182686 90261 194102 118831 80627 97641 136979 70206 201991 139659 128657 104371 78197 95362 89576 183512 228518 173246 175332 110448 81476 88129 159270 117772 74185 122911 125841 41098 227632 150034 331062 253250 260062 312874 209392 342824 203168 157251 171837 162851 119714 95794 165268 221331 369581 75588 369581 331904 369581 248572 369581 381609 400115 403506 436250 450245 487857 510875 513821 525271 methyllinolenate@11.85 19239 6430 167909 197703 355796 13767 80656 56653 3593 9297 251394 1677 107932 52847 120317 112916 18477 4653 4630 89564 126399 69745 309437 129874 70165 10937 171175 90261 193750 117058 80930 104764 135212 70206 222359 3754 6641 2875 8718 95231 89231 183512 4532 173246 5303 109933 80086 88129 9714 5940 74185 5726 125685 42134 229210 147352 10653 21464 13503 33088 22059 13554 201274 15054 3278 15449 15440 2775 171126 3716 25648 75015 25648 281635 25648 246536 25648 36035 24957 13823 23931 37861 37495 45740 42917 36072 Methyltestosterone 46783 100149 129256 29848 62440 28772 29994 45769 54039 60613 30026 66788 38765 40029 88079 60172 24606 30808 70163 69871 30010 84077 64853 51674 62053 42556 216160 293339 29835 57704 440100 50055 105325 169806 66726 68727 388642 35493 49714 57157 103784 69534 53549 1037104 299299 43721 75186 59369 361113 101309 54176 92487 824779 81584 52806 62979 78170 32539 57615 52433 61601 363220 53285 45573 75297 246549 52400 302332 39582 175114 98912 1140443 98912 2397809 98912 3567499 98912 83164 133548 30284 118429 91331 40119 87093 96310 88819 Metipranolol 354401 531984 205581 338924 130021 164527 451175 146577 143450 107435 265933 294299 119901 346740 309532 253538 106629 179659 255657 177819 236251 112200 97754 313335 160037 297747 155109 249553 284720 115691 42683 244543 121078 107511 207235 205624 318338 214601 145319 270100 149552 404958 120402 393291 274545 213727 176127 161007 462124 319187 276073 200025 612070 435944 306152 331848 84882 112649 227170 142666 92868 26772 141854 90637 143244 92189 195108 231526 262624 220885 205161 163161 205161 184281 205161 186560 205161 204897 131654 154631 154562 146215 50099 124467 119986 34404 MG(16:0) 661885 532109 541056 574667 484353 448360 346336 350275 420026 448845 372284 456861 569617 411063 347835 533905 579569 632680 398390 443849 363694 418690 417484 428815 565592 547684 535377 538029 381550 366741 357560 311955 428760 711755 458195 419444 439330 350988 486347 437870 440804 348978 309052 381293 506691 333261 478970 275424 431090 446988 227870 270877 315343 434552 206211 242184 278879 325900 274161 297158 257397 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2689006 3784427 665137 852859 600642 693527 507198 570670 634114 461117 620632 1155141 1454406 811922 1848773 914445 2266781 2041997 679246 574764 480769 1252678 965679 471356 725240 942364 2070360 1146952 1310021 1027165 491543 814334 662893 1285202 317904 186691 535054 589058 1055891 341042 1055891 3128506 1055891 3516183 1055891 1072306 1130047 1123481 1233468 1264103 1264136 1310836 1372984 1358881 oleamide 137415 142482 292669 135166 118138 110250 97470 87575 115735 608474 9028 102361 131614 144804 100896 182482 95689 91999 116352 75645 91712 82487 87856 101740 166452 131694 233360 110891 120705 129023 89945 77702 77429 79131 99318 88416 104762 93399 155025 99097 145908 128006 107763 19700 85916 93681 86951 94290 113289 79743 81050 82292 85638 96840 7866 94241 82908 83688 83171 97638 74724 93597 83371 81706 . 77081 97134 75989 104323 76593 187720 58508 187720 117849 187720 100765 187720 186276 175634 175820 174639 167962 164919 162136 160264 160893 OLEANANE TRITERPENOIDS 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5947782 5445128 6863949 6963813 5870184 5516497 9083000 8528898 7583018 5759713 8409986 8811923 6108269 6407254 7028566 6571250 7331339 12351426 7331339 8872451 7331339 8833201 7331339 7776622 7594145 7870749 7915388 7735705 7948082 8104906 8201366 8028704 PC(O-36:4) 10171130 16034827 16264743 11935514 10070046 7908233 6938375 10953942 9089065 9203872 10862682 13901069 9742530 6675556 10602656 9926794 10656832 7737721 13310293 15626602 11294508 11717186 7393443 11346481 11330672 9504313 10125754 9775224 7828967 6289565 6634748 5617430 6879069 9270135 8536663 10322667 11565306 9549587 9611777 8639925 12612098 8299562 16299520 10179049 11286336 8289396 11981473 8080480 11505209 14072570 12432611 19534011 10845633 8912000 9322119 10722539 10478416 12490241 14442496 12388409 10185018 12703062 8067066 10211059 8651422 10346265 12774392 9091152 7730997 8873343 13122742 12686778 13122742 11245339 13122742 9946382 13122742 12876507 12529873 12281715 12219897 11878735 11665011 11497586 11512659 11553623 Phe-Leu 1025223 257779 600953 330786 183710 273509 367050 447569 307471 274700 592300 696802 285491 296675 527958 779084 237498 440470 673321 419420 362528 264232 588055 661205 597248 441366 452366 432739 218390 156779 531284 803102 291216 143393 244661 312627 312345 424889 415242 433408 406123 476240 430389 317107 585938 220977 1021154 439294 693179 717004 451598 449710 738873 503141 516315 508879 202554 327786 577929 505979 801761 482581 254448 537892 915768 128375 486701 24254 294653 257378 460462 37770 460462 116267 460462 118373 460462 456501 456381 432163 441396 431925 422421 418920 430221 432205 Phe-Phe 9268757 5951107 6363751 4214144 2427439 3693738 4195372 3865124 4138677 3487909 5896739 7256459 3647272 3942577 5718408 8312719 5354772 9942476 7170308 7393281 3692203 3443232 5404794 6882037 6685272 4459904 5401604 4821858 3281615 2717622 7366385 7740255 4143659 3707652 4453543 5120760 4027535 6781515 5662191 5366904 5137579 4451319 4099845 4179620 4753121 2905170 5398311 4342071 4989971 6880149 4896231 4330765 4096549 5114731 3500061 4176577 2645378 3411166 3969107 6259789 6646570 4581399 3655504 6232651 11216127 6213776 4020931 1789213 4289710 3355663 5163009 41829 5163009 14687 5163009 15304 5163009 5101419 5119799 4949646 4939641 4949989 4873882 4805353 4909565 5038070 Phe-Trp 248853 195918 437322 329247 230393 302865 219440 258729 306501 339851 531067 454334 311928 321874 280128 366279 223412 287611 186602 238428 244983 257070 299208 353840 414814 359736 465772 407824 283517 140727 298302 299693 225433 202829 290699 313425 175538 340122 362676 226288 213355 255959 269950 330489 316774 215147 344863 268764 264924 324605 288243 223319 314464 340060 451320 351436 283569 323918 324064 361951 197542 222475 248871 300672 249017 246098 321290 46422 246133 257371 294565 3760 294565 12119 294565 13076 294565 293317 295068 290222 289568 283486 281254 271247 284957 280037 piperine 4369657 1752613 5852332 2417385 . 56005 1845243 2687366 . . 6980739 2669499 414916 312420 5617538 1157860 2559073 920542 336089 762459 234649 543129 1973239 10504992 556578 2670042 1484650 578053 360892 435639 2031852 1665700 31735 232075 2013040 2206218 438548 2204571 239865 40627 93935 2319143 275089 1197445 2871194 5927748 48547 47723 4970135 2965090 881030 3713557 4072607 686993 3782345 70421 702133 180341 1758963 733448 1525536 87598 146207 784261 524641 2905609 6493931 2487328 1483053 456250 2184878 4682804 2184878 1544499 2184878 1486219 2184878 2169484 2037379 1889519 1928501 1896799 1658014 1941002 1932408 1914309 PRIMARYAMIDES(C18H37NO) 109960 96768 114812 78423 77306 69705 49856 58455 68453 115349 71509 69261 91678 61357 62841 114407 73242 81452 76882 61913 66289 . 69621 84200 109305 83400 121181 72071 73001 61815 57774 50872 61765 . 65884 . 78313 74313 81167 . 64076 55169 58108 59445 68669 56293 79025 63713 63008 69615 60557 364770 59065 66456 42689 49592 57242 68857 65777 54926 63240 64546 53629 61126 54694 63651 49378 50790 53615 50699 77152 50223 77152 . 77152 . 77152 84082 81095 81385 81597 75097 77387 74114 70784 71326 Pro-Gly-Val 307026 299435 284070 204863 16806 180379 171648 88623 166474 166142 120421 173909 190667 186984 281116 297827 331331 417611 360037 610333 178657 252154 112174 337336 317720 101940 215678 223752 154185 124083 224402 175153 148696 33984 28207 36625 19872 207693 138901 104202 204315 172635 71708 128599 49416 9114 153333 129006 57445 161720 136830 24053 183083 365758 151115 252077 124359 171991 336971 503915 349522 267398 364691 455183 474276 13610 219268 1670 225700 79345 377056 1488 377056 . 377056 . 377056 374390 363511 355301 350190 348452 334974 330728 327641 329010 proline@0.62 25057 13386 16555 22746 21287 27455 35490 24473 25307 27822 13454 18252 26776 19379 20800 26972 29404 22602 30895 31488 30083 36426 22852 28602 19481 25927 26322 31545 24669 23838 39650 30882 16340 16798 21151 15805 23211 26259 13376 15855 22171 21244 17817 24885 27498 27716 21452 17368 29312 22540 18957 20652 23263 24887 21203 20054 16783 17326 15731 13524 16253 18086 19119 21513 30628 18166 22437 3779 49768 21210 15598 6919 15598 16105 15598 374931 15598 21197 19216 20273 19735 19823 14513 18386 18695 17935 proline@0.70 298120 232401 229492 308488 316903 245355 242228 217440 184400 406791 307585 270160 230115 157502 280872 268263 177836 200639 235653 253256 212875 318221 248401 310920 211549 269760 346761 303496 282362 222248 333559 324874 301572 268167 408450 257378 261526 342127 328378 280396 167691 214790 524923 425669 258018 286893 164638 245769 291672 258407 132406 231024 231171 210880 298987 191252 375126 236017 250008 145751 274804 311223 194489 265579 252981 274829 175310 245550 316562 242192 257352 326907 257352 221150 257352 374931 257352 251880 246185 228387 278347 287015 251998 210354 275782 230117 Pyroglutamic acid 260355 361091 473963 238691 120387 117471 222311 341699 173726 480323 207658 196207 271400 285509 379339 455474 199798 142703 36581 602639 171625 181396 78942 61279 53447 42774 404537 249425 531804 249634 176092 263667 464864 571646 282893 372987 493035 569285 224597 341646 428780 598678 135412 189854 171039 147466 257160 269787 199513 92178 171183 238203 254380 108452 379679 240343 128241 200958 261919 244358 336743 235879 253370 311785 239033 473523 274090 208839 179577 492046 282640 150391 282640 230777 282640 231912 282640 277427 266511 272497 273800 260087 264423 257166 255026 253490 S-allylcysteine 2545184 3562350 3223148 2680046 3756848 2956194 2682508 2695558 2526345 2800069 2705192 2918778 2593773 2601274 2786520 3012216 2468134 2412242 2484298 1968121 2665219 2195266 2782749 1872805 1918576 2435126 2041906 2023892 1982774 1944064 1652743 2474226 1894742 1710293 2034237 1683438 2059988 1965003 1482527 1670544 1353173 1477806 2268306 1595060 1744070 2004625 2173578 1692776 2336810 1463547 1906455 411146 2438268 2028631 1779254 2323557 2532426 1915634 2117593 2552488 2236275 2233110 2349922 2022211 1694191 1503065 1830936 624406 1750267 2041510 1571161 193929 1571161 1007124 1571161 792703 1571161 1536066 1393056 1327838 1241651 1238685 1169708 1117395 1152313 1148764 Ser-Arg-Ile@7.70 250902 236551 232233 233438 404891 200442 340359 263159 132648 199284 193779 233937 285143 302943 213901 270878 320099 329753 263902 318323 263380 358084 207193 146283 254372 237849 315236 245268 235944 237595 357385 286959 232781 281045 211132 194047 156645 273927 239102 213672 267650 333248 203320 228235 233213 253434 260689 202760 183558 135979 180338 256861 160389 250368 200993 306686 273092 252435 226906 223294 425207 214440 260090 212571 291588 160180 302889 289762 233919 264322 253553 320537 253553 13716 253553 13762 253553 241019 242312 237610 241622 269641 231417 235075 234280 230754 Ser-Arg-Ile@8.21 75840 72717 79539 71250 120801 66181 110696 73938 52363 65408 63575 65967 86396 88847 65031 87103 98420 94382 84765 96334 82203 121256 62048 40605 86796 71999 97527 74762 70563 65603 123834 102717 66238 88327 60213 62389 55020 88579 78972 62946 73722 98585 63545 68603 50601 78303 67379 61808 65082 36565 46700 68989 44748 86559 57771 97260 77641 68414 59840 64503 105899 64432 77045 66063 80410 45157 82205 82684 61859 74499 151711 97977 151711 . 151711 . 151711 137833 138172 141058 143009 147367 133859 137965 135451 139905 Ser-Arg-Ile@8.36 27516 28421 31122 22201 46591 23897 38675 30158 19595 22033 24874 24815 36793 29839 28970 30347 35346 33676 32128 37098 28843 38947 23791 19360 31898 25240 37972 29270 23200 23466 46794 31865 24564 33014 25089 21096 18097 28113 28589 24547 26623 37657 21559 25019 20215 24554 29173 19666 21109 16189 21443 68989 18483 28373 21278 35609 29085 26423 22001 25119 43677 24633 27790 24206 28275 16406 31782 27856 27261 28007 30520 36442 30520 . 30520 . 30520 28840 28923 27623 26705 27572 26322 26964 25909 26498 Ser-Val-Arg@7.08 555418 584580 573165 526427 984415 493865 819274 555461 365458 475903 437239 512027 713456 754852 456730 657079 781694 804359 650938 757318 651626 890246 462146 377271 693072 535342 778903 612488 380058 515443 846531 723195 501734 682521 290437 495846 401954 574735 570554 469875 778065 762164 523375 488994 465690 548044 490365 446731 462336 259964 420609 360921 329914 529944 461226 683301 555048 489485 431264 451506 754462 477829 687984 463197 704528 338224 631663 573812 535591 611426 580072 646464 580072 8280 580072 7890 580072 585535 563981 584127 586835 573608 570777 575849 574448 579482 Ser-Val-Arg@7.70 36762 36777 31704 32717 58548 33379 49439 36163 28353 29405 30267 30978 40627 39413 30698 42778 46979 46570 41485 46538 45498 56737 28456 26123 40508 30700 45353 36311 32628 33503 54571 44010 30310 44969 27404 30115 26718 35744 35223 29360 34642 44038 31816 31949 25648 29269 24253 103850 30018 20385 27050 29520 22610 32648 27497 41851 33350 29832 25809 30557 41259 29135 41411 26002 31042 20698 36586 34354 31841 39283 35673 43293 35673 9792 35673 . 35673 36218 36993 34933 36307 35173 35864 37817 34791 38313 SM(d35:1)@13.14 282226 392123 351209 328952 419605 307333 425996 199518 214083 291102 286872 275713 164957 90708 138653 167209 161893 172661 221692 195383 193531 202189 232176 224160 216617 242345 383256 244553 144026 128360 184655 136331 204296 240546 126264 156552 186649 135737 376767 267321 198515 142121 236339 149014 215423 128505 248022 127048 265281 266096 169120 214398 139236 175373 168669 130021 250625 274377 157217 191883 202763 250190 180265 266934 122899 149762 68757 85664 191994 208589 305277 222675 305277 259653 305277 230800 305277 292504 281592 281836 268586 262383 261599 244207 248847 267914 SM(d35:1)@13.22 526398 622903 527079 600298 443470 486623 329413 430964 374147 447611 381900 387909 415154 316861 399257 323967 315531 171024 414979 368595 316555 381996 230894 341504 298541 345445 415111 317164 382082 374466 312525 268156 279370 269763 215312 221058 261808 216703 488206 448292 270954 256460 168901 213109 257625 193677 276863 231730 265586 364721 336892 209293 243737 223459 251528 204419 374995 360698 242593 244237 344504 333559 461374 412568 342390 300133 181092 256391 289887 346231 470859 521702 470859 381048 470859 323652 470859 453029 429034 413470 427268 423253 428950 421565 426447 421678 SM(d36:2) 12417626 12133759 14198728 9541942 8365758 6990321 5367673 7385315 7038377 6232124 10113571 10717779 8400618 6003151 7950528 8705069 15574199 11459098 9964223 9142382 7158251 6313988 8391502 11911243 14947754 12767702 10985926 14594315 9118809 5358786 7175374 5635636 6053624 9286364 5335190 8081941 9016888 7629614 10230272 7666755 9559947 5056143 8355003 5921675 9633014 5571885 10432838 5906651 13027026 13453746 10222069 12974496 5459397 7198618 5475300 5941465 6464500 10337437 9799073 9108943 6592927 6439775 6029080 9652735 7293993 9239972 7437530 7116710 5599419 6807153 11718459 10355355 11718459 10531925 11718459 9166313 11718459 11710698 11297339 11007196 10842423 10656138 10414854 10332196 10229348 10223841 SM(d36:3) 2183067 1890608 2233983 1532642 1180594 974154 597437 1155902 1383401 998203 1554493 2034089 1387421 635658 1069475 1215736 2480081 2135082 1964782 1498504 989476 1060918 770678 1872242 2506467 1928837 2261246 2883341 1687440 498931 795684 802611 861469 1045034 654131 1213294 1570404 1032520 1200779 885038 1699827 656599 1553825 937866 1589148 686907 1432819 685797 2185360 1965910 1189704 1555598 865007 1267957 935817 1111547 604840 1122589 1214578 1371909 701102 810471 715512 1568505 482506 827150 1120348 1111011 754743 955476 1817987 1194577 1817987 1237330 1817987 1088970 1817987 1858592 1671045 1614859 1586496 1546687 1496181 1451244 1467518 1442569 SM(d40:1) 7730128 8371877 7652673 8482872 7168396 3534521 1744733 4239292 4778076 4106122 5412734 5434497 5971876 2634141 4174394 6532380 6298137 7529355 6341195 5567720 5871785 4405626 4570703 5444834 5364224 6493528 5265655 5833630 4513735 2541161 1584547 1163395 2271207 3444394 3279366 3241694 3732306 2262460 3535327 3427242 3791881 1932865 3660232 2345931 3957399 1769946 5082696 1983739 5250879 4511266 1788712 3023012 2434281 5939890 3522816 3861658 2335798 4144910 3531854 3827149 4632616 4026554 4617409 4751412 4851229 4259145 3771127 4582334 2401016 3554100 5467982 5323003 5467982 6763680 5467982 5885124 5467982 5546127 5002153 4357376 4953177 4656958 4632959 4488302 4533289 4540087 SM(d40:2) 4670000 6159174 16488003 15641213 3599316 2543416 5306925 11443524 11529276 9147415 2410809 2427398 12313442 6959413 10554792 13375257 4305607 17205254 13525511 12150309 2777207 1946863 2027630 3171720 5413588 3455030 11260263 14788392 11363995 6196586 1767058 5235889 2200500 3133324 8734949 10147186 2513830 1964229 3151667 2917095 2294260 1309641 2463563 8574607 2347552 1371423 3728249 6600866 3130942 17004919 8938098 2154781 1314648 13483602 7778902 8975004 1395764 12144936 10158508 10111012 2311170 2510233 8975497 11586229 1968792 2056156 9744728 10587127 8249264 9114735 2996969 3318087 2996969 3484627 2996969 2846798 2996969 14948742 2803801 2552557 13796758 2718123 2653803 2508649 2438861 2788119 sn-glycero-3-phosphocholine 476289 597783 664327 525945 717150 578626 247885 529984 616062 567758 591190 587432 300383 479097 550091 364900 522834 322470 475036 351494 446331 385178 399613 247934 244736 274569 490141 357490 596462 675171 334241 435322 629643 502132 539901 387294 410129 523434 366101 406232 282507 348409 415621 503485 473388 260502 285169 242192 374615 393746 279071 294949 332684 135972 839589 755960 868640 622684 523363 534907 481054 1034069 544334 712997 719823 879271 601743 498500 594596 944532 832155 396465 832155 886556 832155 1043095 832155 865172 861609 941663 1012527 1096035 1110056 1937332 1340003 1285261 Spectinomycin 44404 42279 30372 47805 24265 29892 43534 47008 . 33812 28172 23738 48085 171321 37013 44071 28314 20289 39444 40389 31365 38113 25244 27647 42322 40060 30380 43413 36571 38134 35630 37100 30884 30519 39300 176534 38999 32977 27916 41550 46686 35004 23310 23569 26314 23395 30075 35205 . 19622 32880 28389 26246 35658 20870 23297 34367 36096 33226 34947 16326 24741 26271 37925 31357 26822 23101 33111 40860 25611 23715 23446 23715 37453 23715 41919 23715 23956 26539 25494 24558 23930 24571 21734 21415 21164 sphinganine (C16) 9279 11655 10366 11002 9891 9599 10104 11506 13019 15922 10285 10756 10088 9958 10277 10248 9716 10755 9887 10210 8010 10728 11262 10834 9282 10433 10002 10716 15461 10793 10471 8731 10866 12365 10310 10867 11020 10271 11376 10979 9796 10007 10309 10109 12793 11112 12195 11628 11278 13432 12009 11055 11847 10442 18267 11256 11495 13797 13457 12460 12237 14092 10711 11854 10041 14119 16973 11315 11892 12092 10702 11413 10702 16302 10702 25019 10702 9367 11007 10513 11088 11344 13374 9999 12074 11209 sphingosine (C18) 38015 67247 32142 27330 12110 15645 14019 12590 26137 20506 21927 42295 31752 14707 12728 28642 35482 22759 29318 41011 26117 46843 11789 34668 60966 29995 48153 35438 18955 12609 30677 14876 36926 84933 12861 21437 14486 16910 19538 14587 30009 15990 16693 24296 27882 11597 37722 19617 35140 79173 26111 13121 22811 23371 21297 17933 26054 27736 25086 31634 20701 15137 20952 28382 37559 25521 11237 41685 25890 10296 36095 63144 36095 5091 36095 14726 36095 36889 35115 32230 33659 33358 29395 31156 28288 31710 sphingosine-1P (C18) 1181100 1034155 1060623 916175 737390 842963 876549 881308 917456 813604 987569 1023701 929466 858948 757984 957418 1038851 705673 904316 844700 915876 988682 793039 1082748 1160694 1026681 948915 858950 819003 726746 1044933 962637 912983 1069309 652146 767602 804212 659965 1001888 871922 912541 834950 983664 848002 995494 704501 924125 788439 962983 1109838 734679 701927 944411 904619 1023606 1110900 689065 830068 877806 1072241 1070168 830298 855660 843151 1091247 1031919 1105543 1824003 980125 774735 1135223 607229 1135223 574469 1135223 522359 1135223 1117302 1153011 1081562 1093778 1061932 1030726 1034334 1020427 1029991 Thr-Ala-Arg 604503 621706 568205 583800 1033333 500657 861300 598472 401705 495009 518328 545701 717428 777784 472789 704889 826382 914951 662952 774432 685756 938672 507680 416758 808426 571336 887465 705509 525918 533330 832404 799658 584270 766452 439163 616544 426677 566414 590696 455923 1004331 726993 533634 489562 434608 580811 477646 463568 504611 229124 425525 426636 305780 552325 467796 746355 559760 450585 382310 476851 697163 549738 740885 495078 745231 297480 632042 537362 505568 566458 625392 638554 625392 . 625392 4954 625392 626395 581587 593265 581950 620164 578037 569005 606866 580568 thyroxine 124358 177100 118934 102896 107182 117632 108083 128369 99036 110220 122334 121308 137492 138192 110414 86639 197602 210279 154598 177418 123328 122443 113527 130430 115665 111113 85046 108462 137506 143125 107191 104987 55998 63438 123189 120825 114731 133770 153433 165190 77002 83773 117640 111815 148641 142609 123139 116517 125102 113583 129402 135003 126808 138640 157623 148648 88105 90371 159193 152862 107564 133705 124016 99155 133879 111753 123811 150369 126346 105348 132456 187026 132456 120654 132456 121551 132456 132766 126070 123277 124418 124718 122269 123808 125171 126614 tris(2-butoxyethyl)phosphate 115933 29860 35778 55594 30005 34211 33072 126348 53783 37134 51800 306163 25921 22213 31418 51805 28590 45238 29582 56419 34073 25781 49174 60212 28475 28484 114229 40862 32350 41043 21471 30652 29966 94090 30397 31025 44415 38185 68101 49649 51086 40122 37379 30017 31390 276054 44538 36097 33974 50561 29554 46610 40146 30909 29660 48392 30185 26605 40469 30872 24624 32030 30484 36688 35819 . 64311 32392 35194 60106 348546 491839 348546 665582 348546 365332 348546 336790 328699 311816 312106 310745 296923 305217 298169 309872 tryptophan 3676218 1442900 2063785 1641142 2715850 1947176 1467644 1847607 1915033 2066401 2717514 2508946 1342853 1165741 1273856 1830967 1207585 1206446 2049669 1030107 1613494 1431605 1745823 1935932 2381978 1926403 2041988 1722240 1638368 1012028 2404807 1750845 1077896 1186765 2427877 2137869 1801828 1806233 1884745 2142617 1908352 2219019 2835304 2971000 2142741 2266743 1527717 1742111 2436810 1736468 1372155 2574574 2148301 1776579 1628348 1785238 1193557 1727277 2416689 2177456 1837578 1896305 1374080 1492666 1592524 1754765 1728647 1653855 2783087 1672416 1933473 2036651 1933473 1276154 1933473 1357657 1933473 1895319 1902090 1801321 1823051 1842553 1787676 1798451 1807255 1784566 urobilinogen 46457 56697 88886 233263 4996 7985 24984 44128 8677 . 13028 62233 17822 90967 18782 11889 . . 7899 . 38632 17437 75138 67182 35301 36605 33189 56646 33818 36907 18267 33392 31882 122921 41516 44132 48229 35115 5901 18928 11320 48068 39854 100232 57410 29938 28008 11183 33784 78816 8302 6651 44270 113746 23014 12168 43817 473609 18378 14277 47135 7933 26839 31825 20873 74132 50570 72380 49003 55146 33890 14862 33890 113865 33890 118405 33890 35084 30340 36167 34575 40335 40090 35723 39693 41518 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Feature quantitated m/z retention time Type Merged Idx Index Derivations Derived Molecular Mass Charge Carrier Adduct/NL Match Replicate Ms_Ms ID? Formula Compound Mass CompoundRT DeltaRT Delta Mass IS super_class main_class sub_class refmet hmdb cas kegg chebi pubchem Metlin lipidmaps_id inchi_key sn-Glycero-3-phosphocholine @10.89 Glycerophosphocholine 258.110076 10.894 +/UA 3379 2883 - - - 0 X C8H20NO6P 257.1028 58812 HMDB0000086 sn-Glycero-3-phosphocholine @11.05 Glycerophosphocholine 258.110076 11.046 +/UA 4165 3669 - - - 0 X C8H20NO6P 257.1028 58812 HMDB0000086 sn-Glycero-3-phosphocholine @11.16 Glycerophosphocholine 258.110076 11.161 +/UA 4366 3870 - - - 0 X C8H20NO6P 257.1028 58812 HMDB0000086 sn-Glycero-3-phosphocholine @11.48 Glycerophosphocholine 258.110076 11.475 +/UA 4390 3894 - - - 0 X C8H20NO6P 257.1028 58812 HMDB0000086 13-Docosenamide 13Z-docosenamide 338.341776 11.564 +/UA 3444 2948 - - - 0 X C22H43NO 337.3345 CHEBI:142245 19R-Hydroxy-PGE2 19-Hydroxy-PGE2 369.227176 8.896 +/UA 2467 1971 - - - 0 X C20H32O6 368.2199 2391 HMDB0001908 1-Acetylindole 1-Acetylindole 160.075676 5.483 +/PI 105 105 [159.0684 + 1.007276] 159.0684 H - 0 X C10H9NO 159.0684 68470 1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine 1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine 510.391776 11.713 +/UA 4399 3903 - - - 0 X C26H56NO6P 509.3845 24779410 1H-Indole-4-carbaldehyde 1H-Indole-4-carbaldehyde 146.060076 3.668 +/PI 68 68 [145.0528 + 1.007276] 145.0528 H - 0 X C9H7NO 145.0527 333703 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@13.85 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine 770.605776 13.85 +/PI 438 438 [769.5985 + 1.007276] 769.5985 H - 0 X C44H84NO7P 769.5985 HMDB0039527 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@14.38 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine 770.605776 14.378 +/UA 5749 5253 - - - 0 X C44H84NO7P 169.5985 HMDB0039527 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine@15.12 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine 770.605776 15.123 +/UA 5884 5388 - - - 0 X C44H84NO7P 769.5985 HMDB0039527 25-hydroxy-cholesterol UNK_384.3398@12.376 385.346876 12.376 +/UA 5097 4601 384.339600 + 1.007276 384.3396 H - 1 C27H44O 384.33922 12.34 0.036 0.00038 Sterol Lipids Sterols Oxysterols 34378 HMDB0006247 2140-46-7 C15519 37616 65094 INBGSXNNRGWLJU-ZHHJOTBYSA-N 2-acetylpyrrolidine@4.00 UNK_113.084@4.003 114.091276 4.003 +/UA 878 382 113.084000 + 1.007276 113.084 H - 1 C6H11NO 113.08406 4.09 -0.087 -6.00E-05 Organoheterocyclic compounds Pyrroles and derivatives Pyrrolidines HMDB0037293 60026-20-2 550747 FYCFJMPASVKULQ-UHFFFAOYSA-N 2-acetylpyrrolidine@4.14 UNK_113.0843@4.137 114.091676 4.137 +/PI 88 88 [113.0844 + 1.007276] 113.0844 H - 1 C6H11NO 113.08406 4.09 0.047 0.00034 Organoheterocyclic compounds Pyrroles and derivatives Pyrrolidines HMDB0037293 60026-20-2 550747 FYCFJMPASVKULQ-UHFFFAOYSA-N 2-Aminoacetophenone 2-Aminoacetophenone 136.075676 2.706 +/PI 52 52 [135.0684 + 1.007276] 135.0684 H - 0 X C8H9NO 135.0684 HMDB0032628 2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine 2-O-(5_8_11_14_17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine 766.574476 13.496 +/UA 5425 4929 - - - 0 X C44H80NO7P 765.5672 HMDB0039528 3-AMINO-2-NAPHTHOIC ACID 3-AMINO-2-NAPHTHOICACID 188.070576 3.668 +/PI 67 67 [187.0633 + 1.007276] 187.0633 H - 0 X C11H9NO2 187.0633 22244 4-Coumarylalcohol 4-Coumarylalcohol 151.075376 6.83 +/PI 150 150 [150.0681 + 1.007276] 150.0681 H - 0 X C9H10O2 150.06808 38381 HMDB0003654 5-Hydroxyindole acetic acid 5-Hydroxyindoleaceticacid 192.065476 2.707 +/PI 53 53 [191.0582 + 1.007276] 191.0582 H - 0 X C10H9NO3 191.0582 37412 HMDB0000763 6-methoxyquinoline 6-methoxyquinoline 160.075676 2.433 +/UA 670 174 - - - 0 X C10H9NO 159.0684 66130 CHEBI:72822 8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one 8-methoxy-4a-methyl-3_4_9_10-tetrahydrophenanthren-2-one 243.137976 9.635 +/UA 3070 2574 - - - 0 X C16H18O2 242.13068 259197 9Z_11E_13E-Octadecatrienoicacid_ethylester 9Z_11E_13E-Octadecatrienoicacid_ethylester 307.263176 11.591 +/PI 271 271 [306.2559 + 1.007276] 306.2559 H - 0 X C20H34O2 306.2559 12430060 Ala-Arg-Ala@6.85 AlaArgAla 317.193176 6.849 +/UA 1508 1012 - - - 0 X C12H24N6O4 316.185904 79076 METLIN:21376 Ala-Arg-Ala@7.50 AlaArgAla 317.193176 7.499 +/UA 1650 1154 - - - 0 X C12H24N6O4 316.185904 79076 METLIN:21376 Ala-Glu-Arg AlaGluArg 375.198676 7.073 +/UA 1580 1084 - - - 0 X C14H26N6O6 374.191384 79177 METLIN:16402 alpha-tocopherol UNK_430.3805@13.308 431.387776 13.308 +/UA 5422 4926 430.380500 + 1.007276 430.3805 H - 1 C29H50O2 430.3814 13.3 0.008 -0.0009 Prenol Lipids Quinones and hydroquinones Tocopherols 71847 HMDB0001893 59-02-9 C02477 18145 14985 GVJHHUAWPYXKBD-IEOSBIPESA-N Alprenolol@8.58 Alprenolol 250.180176 8.581 +/UA 1885 1389 - - - 0 X C15H23NO2 249.1729 43142 HMDB0015004 Alprenolol@11.53 Alprenolol 250.180176 11.531 +/UA 3491 2995 - - - 0 X C15H23NO2 249.1729 43142 HMDB0015004 Alprenolol@11.60 Alprenolol 250.180176 11.603 +/UA 3634 3138 - - - 0 X C15H23NO2 249.1729 HMDB0015004 Aniline Aniline 94.065176 2.706 +/UA 679 183 - - - 0 X C6H7N 93.0578 38235 HMDB0003012 Arg-Asp-Gly ArgAspGly 347.167376 5.77 +/UA 1210 714 - - - 0 X C12H22N6O6 346.160084 79523 METLIN:21181 Arg-Asp-Ser ArgAspSer 377.177876 5.48 +/UA 1122 626 - - - 0 X C13H24N6O7 376.170649 79531 METLIN:18236 Arg-Met-Gly ArgMetGly 363.180876 13.523 +/UA 5500 5004 - - - 0 X C13H26N6O4S 362.173626 79703 METLIN:22021 Arg-Thr-Gly ArgThrGly 333.188076 5.797 +/UA 1209 713 - - - 0 X C12H24N6O5 332.180819 79783 METLIN:19153 Asp-Phe Asp-Phe 281.113176 3.834 +/PI 82 82 [280.1059 + 1.007276] 280.1059 H - 0 X C13H16N2O5 280.105923 78729 METLIN:23805 benzylbutylphthalate BENZYLBUTYLPHTHALATE 313.143476 10.228 +/UA 3766 3270 312.136200 + 1.007276 312.1362 H - 1 X C19H20O4 312.13616 10.17 0.058 4.00E-05 Benzenoids Benzoic acids Benzoic acid esters 85-68-7 C14211 34595 2347 IRIAEXORFWYRCZ-UHFFFAOYSA-N bilirubin UNK_584.265@8.079 585.272476 8.079 +/PI 175 175 [584.2652 + 1.007276] 584.2652 H - 1 C33H36N4O6 584.26348 7.9 0.179 0.00172 Organoheterocyclic compounds Tetrapyrroles and derivatives Tetrapyrroles 37047 HMDB0000054 635-65-4 C00486 16990 5280352 BPYKTIZUTYGOLE-IFADSCNNSA-N biliverdin UNK_582.2487@9.2 583.256376 9.2 +/PI 213 213 [582.2491 + 1.007276] 582.2491 H - 1 C33H34N4O6 582.24783 9.12 0.08 0.00127 Organoheterocyclic compounds Bilirubins Bilirubins 50741 HMDB0001008 114-25-0 C00500 17033 5280353 QBUVFDKTZJNUPP-BBROENKCSA-N C19 STEROIDS (ANDROGENS) AND DERIVATIVES (C21H32O2) C19STEROIDS(ANDROGENS)ANDDERIVATIVES(C21H32O2) 317.247476 11.007 +/UA 4192 3696 - - - 0 X C21H32O2 316.2402 ST0202-C21H32O2 C19 STEROIDS(ANDROGENS)AND DERIVATIVES (C21H32O2) C19STEROIDS(ANDROGENS)ANDDERIVATIVES(C21H32O2) 317.247476 11.94 +/UA 4715 4219 - - - 0 X C21H32O2 316.2402 ST0202-C21H32O2 C21 STEROIDS AND DERIVATIVES(C21H30O4) C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O4) 347.221676 7.872 +/UA 1711 1215 - - - 0 X C21H30O4 346.2144 ST0203-C21H30O4 C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2) C21STEROIDS(GLUCO/MINERALOCORTICOIDS_PROGESTOGINS)ANDDERIVATIVES(C21H30O2) 315.231876 11.722 +/UA 3421 2925 - - - 0 X C21H30O2 314.2246 ST0203-C21H30O2 C24 BILEACIDS AND DERIVATIVES(C24H40O4) C24BILEACIDS_ALCOHOLS_ANDDERIVATIVES(C24H40O4) 393.299976 11.13 +/UA 1988 1492 - - - 0 X C24H40O4 392.2927 ST0401-C24H40O4 C24 BILEACIDS_ALCOHOLS_AND DERIVATIVES (C24H42O4) C24BILEACIDS_ALCOHOLS_ANDDERIVATIVES(C24H42O4) 395.315576 11.926 +/UA 4578 4082 - - - 0 X C24H42O4 394.3083 ST0401-C24H42O4 Car(10:0) DECANOYLCARNITINE 316.248276 8.209 +/UA 1784 1288 315.241000 + 1.007276 315.241 H - 1 X C17H33NO4 315.24096 8.074 0.135 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 11953821 HMDB0000651 1492-27-9 68830 10245190 LZOSYCMHQXPBFU-UHFFFAOYSA-N Car(10:1)@7.59 UNK_313.2259@7.591 314.233076 7.591 +/UA 1628 1132 313.225800 + 1.007276 313.2258 H - 1 C17H31NO4 313.22531 7.603 -0.012 0.00049 Fatty acyls Fatty esters Acyl carnitines 66215 Car(10:1)@7.73 UNK_313.2259@7.728 314.233076 7.728 +/UA 1691 1195 313.225800 + 1.007276 313.2258 H - 1 C17H31NO4 313.22531 7.603 0.125 0.00049 Fatty acyls Fatty esters Acyl carnitines 66215 Car(11:0) UNK_329.257@8.553 330.264076 8.553 +/UA 1873 1377 329.256800 + 1.007276 329.2568 H - 1 C18H35NO4 329.25661 8.417 0.136 0.00019 Fatty acyls Fatty esters Acyl carnitines HMDB0013321 Car(12:0)@9.00 DODECANOYLCARNITINE 344.279576 9.001 +/UA 2743 2247 343.272300 + 1.007276 343.2723 H - 1 X C19H37NO4 343.27226 8.97 0.031 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 168381 HMDB0002250 25518-54-1 77086 168381 FUJLYHJROOYKRA-QGZVFWFLSA-N Car(12:0)@9.12 DODECANOYLCARNITINE 344.279576 9.115 +/UA 2392 1896 343.272300 + 1.007276 343.2723 H - 1 X C19H37NO4 343.27226 8.97 0.145 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 168381 HMDB0002250 25518-54-1 77086 168381 FUJLYHJROOYKRA-QGZVFWFLSA-N Car(12:1) UNK_341.257@8.734 342.264176 8.734 +/UA 2390 1894 341.256900 + 1.007276 341.2569 H - 1 C19H35NO4 341.25661 8.568 0.166 0.00029 Fatty acyls Fatty esters Acyl carnitines 42298 HMDB0013326 53481671 LMFA07070024* JEOZLTJHDSKQIT-KRWDZBQOSA-N Car(14:0) UNK_371.304@9.761 372.311176 9.761 +/UA 2397 1901 371.303900 + 1.007276 371.3039 H - 1 C21H41NO4 371.30356 9.6 0.161 0.00034 Fatty acyls Fatty esters Acyl carnitines 53477791 HMDB0005066 25597-07-03 84634 53477791 PSHXNVGSVNEJBD-LJQANCHMSA-N Car(14:2) UNK_367.2726@9.08 368.279776 9.08 +/UA 2393 1897 367.272500 + 1.007276 367.2725 H - 1 C21H37NO4 367.27226 8.94 0.14 0.00024 Fatty acyls Fatty esters Acyl carnitines 66225 HMDB0013331 89746 53481681 LMFA07070020* HXOGMKPCIDSSKJ-NKBLVAAJSA-N Car(16:0) CAR(16:0) 400.342176 10.235 +/UA 2401 1905 399.334900 + 1.007276 399.3349 H - 1 X C23H45NO4 399.33486 10.22 0.015 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 11953816 HMDB0000222 2364-67-2 C02990 17490 11953816 XOMRRQXKHMYMOC-OAQYLSRUSA-N Car(16:2) UNK_395.3036@9.644 396.310376 9.644 +/UA 2396 1900 395.303100 + 1.007276 395.3031 H - 1 C23H41NO4 395.3034 9.49 0.154 -0.0003 Fatty acyls Fatty esters Acyl carnitines 42306 LMFA07070021* Car(18:0) UNK_427.3668@10.586 428.374176 10.586 +/UA 4108 3612 427.366900 + 1.007276 427.3669 H - 1 C25H49NO4 427.36616 10.43 0.156 0.00074 Fatty acyls Fatty esters Acyl carnitines 4488 HMDB0000848 25597-09-05 84644 6426855 FNPHNLNTJNMAEE-UHFFFAOYSA-N Car(18:1) UNK_425.3515@10.343 426.359076 10.343 +/UA 2403 1907 425.351800 + 1.007276 425.3518 H - 1 C25H47NO4 425.35051 10.19 0.153 0.00129 Fatty acyls Fatty esters Acyl carnitines 52707 HMDB0005065 38677-66-6 84651 53477789 ASTZXVSQSSBFOS-FRHQNKJESA-N Car(20:0) UNK_455.3977@10.86 456.404776 10.86 +/UA 4110 3614 455.397500 + 1.007276 455.3975 H - 1 C27H53NO4 455.39746 10.72 0.14 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 38890 HMDB0006460 73100 53477833 LMFA07070052* SVJLJQBGUITFLI-UHFFFAOYSA-N Car(3:0) UNK_217.1318@2.29 218.138976 2.29 +/UA 663 167 217.131700 + 1.007276 217.1317 H - 1 C10H19NO4 217.13141 2.25 0.04 0.00029 Fatty acyls Fatty esters Acyl carnitines 4485 HMDB0000824 17298-37-2 C03017 28867 107738 LMFA07070105 UFAHZIUFPNSHSL-UHFFFAOYSA-N Car(3:0, 2-CH3) Isobutyryl-L-carnitine 232.154376 3.123 +/UA 751 255 231.147100 + 1.007276 231.1471 H - 1 X C11H21NO4 231.14706 3.06 0.063 4.00E-05 Fatty acyls Fatty esters Acyl carnitines HMDB0000736 25518-49-4 168379 LRCNOZRCYBNMEP-SECBINFHSA-N Car(4:0) Butyryl-L-carnitine 232.154376 3.209 +/UA 761 265 231.147100 + 1.007276 231.1471 H - 2 X C11H21NO4 231.14706 3.14 0.069 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 4483 HMDB0002013 25576-40-3 C02862 21949 Car(4:0,3-CH3)@3.98 2-Methylbutyroylcarnitine 246.169976 3.977 +/UA 883 387 245.162700 + 1.007276 245.1627 H - 1 X C12H23NO4 245.16271 3.91 0.067 -1.00E-05 Fatty acyls Fatty esters Acyl carnitines 37227 HMDB0000378 73025 6426901 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N Car(4:0,3-CH3)@4.06 2-Methylbutyroylcarnitine 246.169976 4.055 +/PI 87 87 [245.1627 + 1.007276] 245.1627 H - 1 X C12H23NO4 245.16271 3.91 0.145 -1.00E-05 Fatty acyls Fatty esters Acyl carnitines 37227 HMDB0000378 73025 6426901 LMFA07070034 IHCPDBBYTYJYIL-UHFFFAOYSA-N Car(5:0-OH) UNK_261.158@2.591 262.165276 2.591 +/UA 675 179 261.158000 + 1.007276 261.158 H - 1 C12H23NO5 261.15762 2.54 0.051 0.00038 Fatty acyls Fatty esters Acyl carnitines 44220 Car(5:1) CAR(5:1) 244.154376 3.793 +/UA 867 371 243.147100 + 1.007276 243.1471 H - 1 X C12H21NO4 243.14706 3.72 0.073 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 42216 HMDB0002366 64681-36-3 85520 Car(6:0) UNK_259.1787@5.142 260.185876 5.142 +/UA 1103 607 259.178600 + 1.007276 259.1786 H - 1 C13H25NO4 259.17836 5.06 0.082 0.00024 Fatty acyls Fatty esters Acyl carnitines 4481 HMDB0000705 6418-78-6 70749 6426853 VVPRQWTYSNDTEA-UHFFFAOYSA-N Car(8:0) UNK_287.2101@6.934 288.216976 6.934 +/UA 1549 1053 287.209700 + 1.007276 287.2097 H - 1 C15H29NO4 287.20966 6.821 0.113 4.00E-05 Fatty acyls Fatty esters Acyl carnitines 4482 HMDB0000791 25243-95-2 C02838 18102 11953814 CXTATJFJDMJMIY-CYBMUJFWSA-N Car(8:1)_a CAR(8:1) 286.201276 6.043 +/UA 1322 826 285.194000 + 1.007276 285.194 H - 1 X C15H27NO4 285.19401 6.022 0.021 -1.00E-05 Fatty acyls Fatty esters Acyl carnitines 65398 Car(8:1)_b UNK_285.1945@6.205 286.201776 6.205 +/UA 1377 881 285.194500 + 1.007276 285.1945 H - 1 C15H27NO4 285.19401 6.022 0.183 0.00049 Fatty acyls Fatty esters Acyl carnitines 65398 Car(9:0)@7.31 CAR(9:0) 302.232576 7.306 +/UA 1611 1115 301.225300 + 1.007276 301.2253 H - 1 X C16H31NO4 301.22531 7.288 0.018 -1.00E-05 Fatty acyls Fatty esters Acyl carnitines 42281 HMDB0013288 70997 53481660 MPSPNFAQQQMFLK-UHFFFAOYSA-N Car(9:0)@7.45 UNK_301.2257@7.445 302.232876 7.445 +/UA 1624 1128 301.225600 + 1.007276 301.2256 H - 1 C16H31NO4 301.22531 7.288 0.157 0.00029 Fatty acyls Fatty esters Acyl carnitines 42281 HMDB0013288 70997 53481660 MPSPNFAQQQMFLK-UHFFFAOYSA-N carnitine@0.67 UNK_161.1059@0.672 162.113176 0.672 +/PI 28 28 [161.1059 + 1.007276] 161.1059 H - 1 C7H15NO3 161.10519 0.67 0.002 0.00071 Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts HMDB0000062 541-15-1 C00318 11060 2724480 PHIQHXFUZVPYII-ZCFIWIBFSA-N carnitine@0.76 UNK_161.1056@0.759 162.112976 0.759 +/UA 604 108 161.105700 + 1.007276 161.1057 H - 1 C7H15NO3 161.10519 0.67 0.089 0.00051 Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts HMDB0000062 541-15-1 C00318 11060 2724480 PHIQHXFUZVPYII-ZCFIWIBFSA-N Cetaben@11.53 Cetaben 362.305376 11.531 +/UA 3732 3236 - - - 0 X C23H39NO2 361.2981 47263 Cetaben@11.60 Cetaben 362.305376 11.603 +/UA 3641 3145 - - - 0 X C23H39NO2 361.2981 47263 cholesterol UNK_368.3457@13.403 369.353176 13.403 +/UA 5431 4935 368.345900 + 1.007276 368.3459 H - 1 C27H44 368.3443 13.39 0.013 0.0016 Sterol Lipids Sterols 34361 HMDB0000067 57-88-5 C00187 1307929 LMST01010001 HVYWMOMLDIMFJA-DPAQBDIFSA-N choline UNK_103.1@0.651 104.107276 0.651 +/UA 515 19 103.100000 + 1.007276 103.1 H - 1 C5H13NO 103.09971 0.612 0.039 0.00029 Organic nitrogen compounds Cholines Cholines 37073 HMDB0000097 62-49-7 C00114 15354 305 OEYIOHPDSNJKLS-UHFFFAOYSA-N cortisol UNK_362.2086@7.788 363.215476 7.788 +/UA 1669 1173 362.208200 + 1.007276 362.2082 H - 1 C21H30O5 362.20932 7.726 0.062 -0.00112 Sterol Lipids Steroids C21 steroids 35388 HMDB0000063 50-23-7 C00735 17650 5754 JYGXADMDTFJGBT-VWUMJDOOSA-N cortisone UNK_360.1944@7.576 361.201576 7.576 +/PI 163 163 [360.1943 + 1.007276] 360.1943 H - 1 C21H28O5 360.19367 7.515 0.061 0.00063 Sterol Lipids Steroids C21 steroids 35394 HMDB0002802 53-06-5 C00762 16962 222786 MFYSYFVPBJMHGN-ZPOLXVRWSA-N creatine Creatine 132.076776 0.693 +/PI 29 29 [131.0695 + 1.007276] 131.0695 H - 1 X C4H9N3O2 131.06948 0.68 0.013 2.00E-05 Organic acids and derivatives Amino acids and peptides Amino acids 37054 HMDB0000064 57-00-1 C00300 16919 586 CVSVTCORWBXHQV-UHFFFAOYSA-N Creatinine Creatinine 114.066176 0.683 +/UA 574 78 - - - 0 X C4H7N3O 113.0589 37310 HMDB0000562 diethylphthalate DIETHYLPHTHALICACID 223.096476 8.289 +/UA 1797 1301 222.089200 + 1.007276 222.0892 H - 1 X C12H14O4 222.08921 8.214 0.075 -1.00E-05 Benzenoids Benzoic acids Benzoic acid esters HMDB0094660 84-66-2 34698 6781 FLKPEMZONWLCSK-UHFFFAOYSA-N Dihydromorphine Dihydromorphine 288.159376 7.339 +/UA 1619 1123 - - - 0 X C17H21NO3 287.1521 HMDB0060548 diisononylphthalate diisononylphthalate 419.315576 12.228 +/UA 4667 4171 - - - 0 X C26H42O4 418.30831 55115 CHEBI:35459 Ecgonine Ecgonine 186.112476 1.044 +/UA 610 114 - - - 0 X C9H15NO3 185.1052 38933 epibrassinolide UNK_480.3456@9.841 481.352776 9.841 +/UA 3458 2962 480.345500 + 1.007276 480.3455 H - 1 C28H48O6 480.34509 9.78 0.061 0.00041 X Ethyl vanillin Ethylvanillin 167.070276 9.211 +/PI 225 225 [166.0630 + 1.007276] 166.063 H - 0 X C9H10O3 166.063 HMDB0029665 Etonogestrel Etonogestrel 325.216176 11.492 +/UA 4425 3929 - - - 0 X C22H28O2 324.2089 HMDB0014439 FA(12:0-NH2) 12-AMINO-DODECANOICACID 216.195776 8.061 +/UA 1758 1262 215.188500 + 1.007276 215.1885 H - 1 X C12H25NO2 215.18853 7.996 0.065 -3.00E-05 Fatty acyls Fatty acids Amino FA FA(16:1) UNK_254.2238@11.325 255.231276 11.325 +/UA 3611 3115 254.224000 + 1.007276 254.224 H - 1 C16H30O2 254.22458 11.295 0.03 -0.00058 Fatty acyls Fatty acids 490 HMDB0003229 373-49-9 C08362 28716 SECPZKHBENQXJG-FPLPWBNLSA-N* FA(18:1)@11.57 UNK_282.2551@11.566 283.262576 11.566 +/UA 2009 1513 282.255300 + 1.007276 282.2553 H - 1 C18H34O2 282.25588 11.65 -0.084 -0.00058 Fatty acyls Fatty acids 437 HMDB0000207 112-80-1 C00712 16196 ZQPPMHVWECSIRJ-KTKRTIGZSA-N* FA(18:1)@11.69 UNK_282.2559@11.686 283.263376 11.686 +/UA 4476 3980 282.256100 + 1.007276 282.2561 H - 1 C18H34O2 282.25588 11.65 0.036 0.00022 Fatty acyls Fatty acids 437 HMDB0000207 112-80-1 C00712 16196 ZQPPMHVWECSIRJ-KTKRTIGZSA-N* FA(20:2(OH_Ke_cyclo)) FA(20:2(OH_Ke_cyclo)) 337.237376 9.979 +/UA 3793 3297 - - - 0 X C20H32O4 336.2301 FA0301-C20H32O4 FLAVANONES(C16H14O3) FLAVANONES(C16H14O3) 255.101576 10.725 +/UA 3587 3091 - - - 0 X C16H14O3 254.0943 PK1214-C16H14O3 gamma-glutamylleucine L-GAMMA-GLUTAMYL-L-LEUCINE 261.144476 4.167 +/UA 898 402 260.137200 + 1.007276 260.1372 H - 1 X C11H20N2O5 260.13722 4.1 0.067 -2.00E-05 Organic acids and derivatives Amino acids and peptides Dipeptides 65027 HMDB0011171 2566-39-4 68433 151023 MYFMARDICOWMQP-YUMQZZPRSA-N Glu-Phe PheGlu 295.128876 4.376 +/UA 973 477 294.121600 + 1.007276 294.1216 H - 1 X C14H18N2O5 294.12157 4.31 0.066 3.00E-05 Organic acids and derivatives Amino acids and peptides Dipeptides 37326 HMDB0028826 111299 XHHOHZPNYFQJKL-QWRGUYRKSA-N Glu-Thr-Arg GluThrArg 405.209176 6.686 +/UA 1457 961 - - - 0 X C15H28N6O7 404.201949 81777 METLIN:21947 Gly-Arg-Glu@13.52 GlyArgGlu 361.182976 13.523 +/UA 5479 4983 - - - 0 X C13H24N6O6 360.175734 81882 METLIN:19137 Gly-Arg-Glu@14.27 GlyArgGlu 361.182976 14.265 +/UA 5775 5279 - - - 0 X C13H24N6O6 360.175734 81882 METLIN:19137 glycochenodeoxycholate@10.02 UNK_449.3142@10.024 450.321776 10.024 +/UA 2328 1832 449.314500 + 1.007276 449.3145 H - 1 C26H43NO5 449.31412 10.1 -0.076 0.00038 Sterol Lipids Bile acids C24 bile acids 36980 HMDB0006898 C05462 12544 GHCZAUBVMUEKKP-GYPHWSFCSA-N glycochenodeoxycholate@10.16 UNK_449.3148@10.158 450.322176 10.158 +/UA 3797 3301 449.314900 + 1.007276 449.3149 H - 1 C26H43NO5 449.31412 10.1 0.058 0.00078 Sterol Lipids Bile acids C24 bile acids 36980 HMDB0006898 C05462 12544 GHCZAUBVMUEKKP-GYPHWSFCSA-N glycocholate@9.54 GLYCOCHOLICACID 466.316276 9.54 +/PI 209 209 [465.3090 + 1.007276] 465.309 H - 1 X C26H43NO6 465.30904 9.48 0.06 -4.00E-05 Sterol Lipids Bile acids C24 bile acids 36974 HMDB0000138 475-31-0 C01921 29746 10140 RFDAIACWWDREDC-FRVQLJSFSA-N glycocholate@9.62 GLYCOCHOLICACID 466.316276 9.624 +/UA 2312 1816 465.309000 + 1.007276 465.309 H - 1 X C26H43NO6 465.30904 9.48 0.144 -4.00E-05 Sterol Lipids Bile acids C24 bile acids 36974 HMDB0000138 475-31-0 C01921 29746 10140 RFDAIACWWDREDC-FRVQLJSFSA-N glycocholate GLYCOCHOLICACID 466.316276 9.624 +/UA 2618 2122 465.309000 + 1.007276 465.309 H - 1 X C26H43NO6 465.30904 9.48 0.144 -4.00E-05 Sterol Lipids Bile acids C24 bile acids 36974 HMDB0000138 475-31-0 C01921 29746 10140 RFDAIACWWDREDC-FRVQLJSFSA-N Gly-Val-Arg@7.52 GlyValArg 331.208876 7.52 +/UA 1626 1130 - - - 0 X C13H26N6O4 330.201554 82237 METLIN:21366 Gly-Val-Arg@8.20 GlyValArg 331.208876 8.2 +/UA 1764 1268 - - - 0 X C13H26N6O4 330.201554 82237 METLIN:21366 His-Trp-Glu HisTrpGlu 471.198676 3.143 +/UA 756 260 - - - 0 X C22H26N6O6 470.191384 82602 METLIN:17129 Hypoxanthine Hypoxanthine 137.045776 2.482 +/PI 51 51 [136.0385 + 1.007276] 136.0385 H - 0 X C5H4N4O 136.0385 37106 HMDB0000157 Ile-Arg-Gly IleArgGly 345.224476 8.614 +/UA 1898 1402 - - - 0 X C14H28N6O4 344.217204 82683 METLIN:18937 Ile-Arg-Val IleArgVal 387.271476 10.059 +/UA 3511 3015 - - - 0 X C17H34N6O4 386.264154 82695 METLIN:16515 Ile-Val UNK_230.1634@3.552 231.170676 3.552 +/UA 789 293 230.163400 + 1.007276 230.1634 H - 1 C11H22N2O3 230.16304 3.5 0.052 0.00036 Organic acids and derivatives Amino acids and peptides Dipeptides 78855 HMDB0028920 435949 BCXBIONYYJCSDF-UHFFFAOYSA-N Indole Indole 118.065176 3.668 +/UA 814 318 - - - 0 X C8H7N 117.0578 37398 HMDB0000738 indole-3-lactate INDOLELACTICACID 206.081176 5.483 +/PI 106 106 [205.0739 + 1.007276] 205.0739 H - 1 X C11H11NO3 205.07389 5.41 0.073 1.00E-05 Organoheterocyclic compounds Indolyl carboxylic acids Indolyl carboxylic acids 92904 HMDB0000671 1821-52-9 C02043 24813 XGILAAMKEQUXLS-UHFFFAOYSA-N indoleacetate Indoleaceticacid 176.070576 5.924 +/PI 130 130 [175.0633 + 1.007276] 175.0633 H - 1 X C10H9NO2 175.06333 5.84 0.084 -3.00E-05 Organoheterocyclic compounds Indolyl carboxylic acids Indole-3-acetic acid derivatives 37131 HMDB0000197 87-51-4 C00954 16411 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N inosine INOSINE 269.088076 2.501 +/UA 671 175 268.080800 + 1.007276 268.0808 H - 1 X C10H12N4O5 268.08077 2.43 0.071 3.00E-05 Nucleic acids Purines Purine ribonucleosides 37130 HMDB0000195 58-63-9 C00294 17596 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N kynurenine UNK_208.0855@2.708 209.092776 2.708 +/UA 681 185 208.085500 + 1.007276 208.0855 H - 1 C10H12N2O3 208.0847923 2.66 0.048 0.0007077 Organic oxygen compounds Butyrophenones Butyrophenones 37365 HMDB0000684 2922-83-0 C00328 16946 161166 YGPSJZOEDVAXAB-QMMMGPOBSA-N L-Arginine L-Arginine 175.118976 0.629 +/UA 530 34 - - - 0 X C6H14N4O2 174.1117 37289 HMDB0000517 lenticin UNK_246.1371@3.864 247.144376 3.864 +/PI 86 86 [246.1371 + 1.007276] 246.1371 H - 1 C14H18N2O2 246.13683 3.79 0.074 0.00027 Organoheterocyclic compounds Indoles and derivatives Tryptamines 49923 HMDB0061115 487-58-1 C09213 442106 AOHCBEAZXHZMOR-ZDUSSCGKSA-N Leu-Ala-Arg LeuAlaArg 359.240176 9.176 +/UA 3116 2620 - - - 0 X C15H30N6O4 358.232854 83057 METLIN:15668 Leucylproline Leucylproline 229.154676 0.717 +/UA 528 32 - - - 0 X C11H20N2O3 228.147393 78870 HMDB0011175 Leu-Ile UNK_244.1794@4.94 245.186576 4.94 +/UA 1072 576 244.179300 + 1.007276 244.1793 H - 1 C12H24N2O3 244.17869 4.87 0.07 0.00061 Organic acids and derivatives Amino acids and peptides Dipeptides 7010533 AZLASBBHHSLQDB-GUBZILKMSA-N LPC(15:0) UNK_481.3174@10.865 482.324976 10.865 +/UA 1925 1429 481.317700 + 1.007276 481.3177 H - 1 C23H48NO7P 481.31684 10.79 0.075 0.00086 Glycerophospholipids Glycerophosphocholines HMDB0010381 C04230 580912 LMGP01050016* RJZVWDTYEWCUAR-JOCHJYFZSA-N* LPC(16:0)@10.98 UNK_495.334@10.977 496.341076 10.977 +/UA 3374 2878 495.333800 + 1.007276 495.3338 H - 1 C24H50NO7P 495.33249 11.01 -0.033 0.00131 Glycerophospholipids Glycerophosphocholines 14994 HMDB0010382 C04230 LMGP01050018* ASWBNKHCZGQVJV-HSZRJFAPSA-N* LPC(16:0)@11.09 UNK_495.3342@11.093 496.341476 11.093 +/UA 4160 3664 495.334200 + 1.007276 495.3342 H - 1 C24H50NO7P 495.33249 11.01 0.083 0.00171 Glycerophospholipids Glycerophosphocholines 14994 HMDB0010382 C04230 LMGP01050018* ASWBNKHCZGQVJV-HSZRJFAPSA-N* LPC(17:0) UNK_509.3491@11.297 510.355576 11.297 +/UA 4186 3690 509.348300 + 1.007276 509.3483 H - 1 C25H52NO7P 509.34814 11.23 0.067 0.00016 Glycerophospholipids Glycerophosphocholines HMDB0012108 C04230 580913 LMGP01050024* SRRQPVVYXBTRQK-XMMPIXPASA-N* LPC(18:1) UNK_521.3494@11.096 522.356976 11.096 +/UA 3711 3215 521.349700 + 1.007276 521.3497 H - 1 C26H52NO7P 521.34814 11.13 -0.034 0.00156 Glycerophospholipids Glycerophosphocholines LPC(18:2)@10.82 UNK_519.3338@10.82 520.340976 10.82 +/PI 315 315 [519.3337 + 1.007276] 519.3337 H - 1 C26H50NO7P 519.33249 10.87 -0.05 0.00121 Glycerophospholipids Glycerophosphocholines HMDB0010386 C04230 LMGP01059AAY* CLDXAAPENVNFAW-JRMAHNDFSA-N* LPC(18:2)@10.94 UNK_519.3341@10.936 520.341176 10.936 +/PI 250 250 [519.3339 + 1.007276] 519.3339 H - 1 C26H50NO7P 519.33249 10.87 0.066 0.00141 Glycerophospholipids Glycerophosphocholines HMDB0010386 C04230 LMGP01059AAY* CLDXAAPENVNFAW-JRMAHNDFSA-N* LPC(20:0) PC(O-20:0) 552.402376 11.831 +/PI 339 339 [551.3951 + 1.007276] 551.3951 H - 1 X C28H58NO7P 551.39509 11.75 0.081 1.00E-05 Glycerophospholipids Glycerophosphocholines HMDB0010390 108341-80-6 C04230 LMGP01050045* UATOAILWGVYRQS-HHHXNRCGSA-N* LPC(20:3)@11.37 UNK_545.3472@11.374 546.354776 11.374 +/UA 4376 3880 545.347500 + 1.007276 545.3475 H - 1 C28H52NO7P 545.34814 11.44 -0.066 -0.00064 Glycerophospholipids Glycerophosphocholines HMDB0010394 1006703-11-2 C04230 LMGP01050133* BBNHCUBQEQJHIG-FZZJNMCHSA-N* LPC(20:3)@11.60 UNK_545.3467@11.596 546.354276 11.596 +/UA 4396 3900 545.347000 + 1.007276 545.347 H - 1 C28H52NO7P 545.34814 11.44 0.156 -0.00114 Glycerophospholipids Glycerophosphocholines HMDB0010394 1006703-11-2 C04230 LMGP01050133* BBNHCUBQEQJHIG-FZZJNMCHSA-N* LPC(20:4) UNK_543.3337@10.921 544.340776 10.921 +/UA 3373 2877 543.333500 + 1.007276 543.3335 H - 1 C28H50NO7P 543.33249 10.85 0.071 0.00101 Glycerophospholipids Glycerophosphocholines HMDB0010395 C04230 LMGP01050048* LAXQYRRMGGEGOH-JXRLJXCWSA-N* LPE(18:2)@10.60 UNK_467.3026@10.596 468.309076 10.596 +/UA 3756 3260 467.301800 + 1.007276 467.3018 H - 1 C22H46NO7P 467.30119 10.52 0.076 0.00061 Glycerophospholipids Glycerophosphocholines 14991 HMDB0010379 20559-16-4 C04230 64489 460604 LMGP01050012* VXUOFDJKYGDUJI-OAQYLSRUSA-N* LPE(18:2)@10.64 LPE(18:2)_b 494.324076 10.639 +/UA 2648 2152 493.316800 + 1.007276 493.3168 H - 1 X C24H48NO7P 493.31684 10.68 -0.041 -4.00E-05 Glycerophospholipids Glycerophosphocholines HMDB0010383 76790-27-7 C04230 LMGP01050021* LFUDDCMNKWEORN-BREAQWACSA-N* LPE(18:2)@10.75 LPE(18:2)_b 494.324076 10.754 +/PI 314 314 [493.3168 + 1.007276] 493.3168 H - 1 X C24H48NO7P 493.31684 10.68 0.074 -4.00E-05 Glycerophospholipids Glycerophosphocholines HMDB0010383 76790-27-7 C04230 LMGP01050021* LFUDDCMNKWEORN-BREAQWACSA-N* LPE(18:2)@10.76 UNK_493.3178@10.763 494.324776 10.763 +/UA 1923 1427 493.317500 + 1.007276 493.3175 H - 1 C24H48NO7P 493.31684 10.68 0.083 0.00066 Glycerophospholipids Glycerophosphocholines HMDB0010383 76790-27-7 C04230 LMGP01050021* LFUDDCMNKWEORN-BREAQWACSA-N* LPE(18:2)@10.79 UNK_477.2864@10.795 478.293476 10.795 +/UA 4073 3577 477.286200 + 1.007276 477.2862 H - 1 C23H44NO7P 477.28554 10.74 0.055 0.00066 Glycerophospholipids Glycerophosphoethanolamines HMDB0011507 85046-18-0 83058 LMGP02050011* DBHKHNGBVGWQJE-USWSLJGRSA-N* LPE(18:2)@10.90 UNK_477.2865@10.898 478.293876 10.898 +/PI 190 190 [477.2866 + 1.007276] 477.2866 H - 1 C23H44NO7P 477.28554 10.74 0.158 0.00106 Glycerophospholipids Glycerophosphoethanolamines HMDB0011507 85046-18-0 83058 LMGP02050011* DBHKHNGBVGWQJE-USWSLJGRSA-N* MethylArachidonate MethylArachidonate 319.263176 11.898 +/PI 335 335 [318.2559 + 1.007276] 318.2559 H - 0 X C21H34O2 318.2558 HMDB0062594 methyllinolenate@11.72 methyllinolenate 293.247476 11.72 +/UA 3422 2926 - - - 0 X C19H32O2 292.24023 CHEBI:133634 methyllinolenate@11.85 methyllinolenate 293.247476 11.855 +/UA 4580 4084 - - - 0 X C19H32O2 292.24023 CHEBI:133634 Methyltestosterone Methyltestosterone 303.231876 10.715 +/PI 216 216 [302.2246 + 1.007276] 302.2246 H - 0 X C20H30O2 302.2246 HMDB0015655 Metipranolol Metipranolol 310.201276 6.541 +/UA 1437 941 - - - 0 X C17H27NO4 309.194 43427 HMDB0015345 MG(16:0) Glycerol1-hexadecanoate 331.284276 11.356 +/PI 279 279 [330.2770 + 1.007276] 330.277 H - 1 X C19H38O4 330.27701 11.33 0.026 -1.00E-05 Glycerolipids Monoradylglycerols MG(18:1)@11.44 MG(18:1) 357.299976 11.44 +/PI 264 264 [356.2927 + 1.007276] 356.2927 H - 1 X C21H40O4 356.2934 11.43 0.01 -0.0007 Glycerolipids Monoradylglycerols 5774 MG(18:1)@11.51 MG(18:1) 357.299976 11.506 +/UA 3629 3133 356.292700 + 1.007276 356.2927 H - 1 X C21H40O4 356.2934 11.43 0.076 -0.0007 Glycerolipids Monoradylglycerols 5774 oleamide UNK_281.2719@11.363 282.279376 11.363 +/UA 3063 2567 281.272100 + 1.007276 281.2721 H - 1 C18H35NO 281.27186 11.33 0.033 0.00024 Fatty acyls Fatty amides Primary amides 4494 HMDB0002117 301-02-0 C19670 116314 5283387 FATBGEAMYMYZAF-KTKRTIGZSA-N OLEANANE TRITERPENOIDS (C30H46O4)@11.70 OLEANANETRITERPENOIDS(C30H46O4) 471.346876 11.698 +/UA 2791 2295 - - - 0 X C30H46O4 470.3396 PR010615-C30H46O4 OLEANANE TRITERPENOIDS (C30H46O4)@11.58 OLEANANETRITERPENOIDS(C30H46O4) 471.346876 11.583 +/UA 4100 3604 - - - 0 X C30H46O4 470.3396 PR010615-C30H46O4 Oxymesterone@10.47 Oxymesterone 319.226776 10.465 +/UA 3014 2518 - - - 0 X C20H30O3 318.2195 HMDB0006027 Oxymesterone@10.62 Oxymesterone 319.226776 10.624 +/UA 3020 2524 - - - 0 X C20H30O3 318.2195 HMDB0006027 Oxyquinoline Oxyquinoline 146.060076 2.706 +/UA 680 184 - - - 0 X C9H7NO 145.0528 57149 pantothenate@3.41 PANTOTHENICACID 220.117976 3.415 +/PI 62 62 [219.1107 + 1.007276] 219.1107 H - 1 X C9H17NO5 219.11067 3.36 0.055 3.00E-05 Organic acids and derivatives Amino acids and peptides Beta amino acids 49832 HMDB0000210 79-83-4 C00864 7916 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N pantothenate@3.48 PANTOTHENICACID 220.117976 3.484 +/UA 774 278 219.110700 + 1.007276 219.1107 H - 1 X C9H17NO5 219.11067 3.36 0.124 3.00E-05 Organic acids and derivatives Amino acids and peptides Beta amino acids 49832 HMDB0000210 79-83-4 C00864 7916 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N PC(28:0) PC(28:0) 678.506876 12.581 +/PI 403 403 [677.4996 + 1.007276] 677.4996 H - 1 X C36H72NO8P 677.49955 12.51 0.071 5.00E-05 Glycerophospholipids Glycerophosphocholines PC(30:0) UNK_705.5331@13.045 706.539876 13.045 +/PI 410 410 [705.5326 + 1.007276] 705.5326 H - 1 C38H76NO8P 705.53085 12.96 0.085 0.00175 Glycerophospholipids Glycerophosphocholines 65303 PC(32:0) PC(32:0) 734.569476 13.631 +/PI 424 424 [733.5622 + 1.007276] 733.5622 H - 1 X C40H80NO8P 733.56216 13.54 0.091 4.00E-05 Glycerophospholipids Glycerophosphocholines PC(32:1) UNK_731.5489@13.149 732.555576 13.149 +/UA 5317 4821 731.548300 + 1.007276 731.5483 H - 1 C40H78NO8P 731.5465 13.07 0.079 0.0018 Glycerophospholipids Glycerophosphocholines PC(32:2) UNK_729.5328@12.813 730.539676 12.813 +/PI 407 407 [729.5324 + 1.007276] 729.5324 H - 1 C40H76NO8P 729.53085 12.74 0.073 0.00155 Glycerophospholipids Glycerophosphocholines PC(33:2) UNK_743.5486@13.047 744.555076 13.047 +/PI 409 409 [743.5478 + 1.007276] 743.5478 H - 1 C41H78NO8P 743.5465 12.97 0.077 0.0013 Glycerophospholipids Glycerophosphocholines PC(34:1) UNK_759.5801@13.741 760.586876 13.741 +/PI 419 419 [759.5796 + 1.007276] 759.5796 H - 1 C42H82NO8P 759.57781 13.66 0.081 0.00179 Glycerophospholipids Glycerophosphocholines PC(34:2) UNK_757.5644@13.31 758.571276 13.31 +/UA 5421 4925 757.564000 + 1.007276 757.564 H - 1 C42H80NO8P 757.56216 13.25 0.06 0.00184 Glycerophospholipids Glycerophosphocholines PC(34:3)@12.91 UNK_755.5484@12.908 756.555076 12.908 +/PI 398 398 [755.5478 + 1.007276] 755.5478 H - 1 C42H78NO8P 755.5465 12.94 -0.032 0.0013 Glycerophospholipids Glycerophosphocholines PC(34:3)@13.02 UNK_755.5484@13.015 756.555276 13.015 +/PI 408 408 [755.5480 + 1.007276] 755.548 H - 1 C42H78NO8P 755.5465 12.94 0.075 0.0015 Glycerophospholipids Glycerophosphocholines PC(34:4) UNK_753.5323@12.754 754.539076 12.754 +/UA 5291 4795 753.531800 + 1.007276 753.5318 H - 1 C42H76NO8P 753.53085 12.69 0.064 0.00095 Glycerophospholipids Glycerophosphocholines PC(35:2)@13.54 PC(35:2) 772.585076 13.536 +/UA 5430 4934 771.577800 + 1.007276 771.5778 H - 1 X C43H82NO8P 771.57781 13.56 -0.024 -1.00E-05 Glycerophospholipids Glycerophosphocholines PC(35:2)@13.64 PC(35:2) 772.585076 13.637 +/UA 5426 4930 771.577800 + 1.007276 771.5778 H - 1 X C43H82NO8P 771.57781 13.56 0.077 -1.00E-05 Glycerophospholipids Glycerophosphocholines PC(35:3) PC(35:3) 770.569476 13.166 +/UA 5048 4552 769.562200 + 1.007276 769.5622 H - 1 X C43H80NO8P 769.56216 13.08 0.086 4.00E-05 Glycerophospholipids Glycerophosphocholines PC(36:2) UNK_785.5957@13.984 786.602376 13.984 +/PI 446 446 [785.5951 + 1.007276] 785.5951 H - 1 C44H84NO8P 785.59346 13.9 0.084 0.00164 Glycerophospholipids Glycerophosphocholines HMDB0008039 C00157 6441487 FORFDCPQKJHEBF-VPUSDGANSA-N* PC(36:4) UNK_781.5644@13.055 782.570976 13.055 +/PI 379 379 [781.5637 + 1.007276] 781.5637 H - 1 C44H80NO8P 781.56216 12.99 0.065 0.00154 Glycerophospholipids Glycerophosphocholines PC(38:4) PC(38:4) 810.600776 13.888 +/UA 5540 5044 - - - 0 X C46H84NO8P 809.5935 GP0101-C46H84NO8P PC(38:6)@13.01 UNK_805.563@13.005 806.570076 13.005 +/UA 5258 4762 805.562800 + 1.007276 805.5628 H - 1 C46H80NO8P 805.56216 13.11 -0.105 0.00064 Glycerophospholipids Glycerophosphocholines PC(38:6)@13.17 UNK_805.5645@13.165 806.571076 13.165 +/UA 5148 4652 805.563800 + 1.007276 805.5638 H - 1 C46H80NO8P 805.56216 13.11 0.055 0.00164 Glycerophospholipids Glycerophosphocholines PC(40:6) UNK_833.5951@13.802 834.601876 13.802 +/PI 436 436 [833.5946 + 1.007276] 833.5946 H - 1 C48H84NO8P 833.59346 13.74 0.062 0.00114 Glycerophospholipids Glycerophosphocholines PC(40:8) UNK_829.5617@13.385 830.569576 13.385 +/PI 440 440 [829.5623 + 1.007276] 829.5623 H - 1 C48H80NO8P 829.56216 13.31 0.075 0.00014 Glycerophospholipids Glycerophosphocholines PC(O-36:4) PC(O-36:4) 768.590176 13.665 +/PI 421 421 [767.5829 + 1.007276] 767.5829 H - 0 X C44H82NO7P 767.5829 GP0102-C44H82NO7P Phe-Leu PheLeu 279.170276 5.398 +/UA 1137 641 - - - 0 X C15H22N2O3 278.163043 78926 METLIN:23831 Phe-Phe UNK_312.1485@5.625 313.155976 5.625 +/PI 113 113 [312.1487 + 1.007276] 312.1487 H - 1 C18H20N2O3 312.14739 5.5 0.125 0.00131 Organic acids and derivatives Amino acids and peptides Dipeptides HMDB0013302 2577-40-4 356630 - GKZIWHRNKRBEOH-HOTGVXAUSA-N Phe-Trp UNK_351.1589@5.583 352.165976 5.583 +/PI 103 103 [351.1587 + 1.007276] 351.1587 H - 1 C20H21N3O3 351.15829 5.48 0.103 0.00041 Organic acids and derivatives Amino acids and peptides Dipeptides HMDB0029006 74751 JMCOUWKXLXDERB-UHFFFAOYSA-N piperine UNK_285.1377@9.235 286.144676 9.235 +/PI 206 206 [285.1374 + 1.007276] 285.1374 H - 1 C17H19NO3 285.13649 9.16 0.075 0.00091 Alkaloids and derivatives Alkaloids Other alkaloids 43799 HMDB0029377 94-62-2 C03882 28821 638024 MXXWOMGUGJBKIW-YPCIICBESA-N PRIMARYAMIDES(C18H37NO) PRIMARYAMIDES(C18H37NO) 284.294776 11.621 +/UA 3736 3240 - - - 0 X C18H37NO 283.2875 FA0801-C18H37NO Pro-Gly-Val ProGlyVal 272.160476 3.161 +/UA 747 251 - - - 0 X C12H21N3O4 271.153207 84815 METLIN:22309 proline@0.62 UNK_115.0633@0.619 116.070576 0.619 +/UA 582 86 115.063300 + 1.007276 115.0633 H - 1 C5H9NO2 115.06333 0.7 -0.081 -3.00E-05 Organic acids and derivatives Amino acids and peptides Amino acids 37110 HMDB0000162 147-85-3 C00148 17203 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N proline@0.70 L-Proline 116.070576 0.701 +/PI 30 30 [115.0633 + 1.007276] 115.0633 H - 1 X C5H9NO2 115.06333 0.7 0.001 -3.00E-05 Organic acids and derivatives Amino acids and peptides Amino acids 37110 HMDB0000162 147-85-3 C00148 17203 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N Pyroglutamic acid Pyroglutamicacid 130.049876 4.452 +/UA 1013 517 - - - 0 X C5H7NO3 129.0426 37171 HMDB0000267 S-allylcysteine UNK_161.0514@2.363 162.058676 2.363 +/PI 48 48 [161.0514 + 1.007276] 161.0514 H - 1 C6H11NO2S 161.05105 2.35 0.013 0.00035 Organic acids and derivatives Amino acids and peptides Amino acids 46487 HMDB0034323 21593-77-1 C16759 98280 ZFAHNWWNDFHPOH-UHFFFAOYSA-N Ser-Arg-Ile@7.70 SerArgIle 375.235076 7.698 +/UA 1673 1177 - - - 0 X C15H30N6O5 374.227769 85085 METLIN:23523 Ser-Arg-Ile@8.21 SerArgIle 375.235076 8.211 +/UA 1776 1280 - - - 0 X C15H30N6O5 374.227769 85085 METLIN:23523 Ser-Arg-Ile@8.36 SerArgIle 375.235076 8.357 +/UA 1805 1309 - - - 0 X C15H30N6O5 374.227769 85085 METLIN:23523 Ser-Val-Arg@7.08 SerValArg 361.219376 7.083 +/UA 1566 1070 - - - 0 X C14H28N6O5 360.212119 85437 METLIN:16658 Ser-Val-Arg@7.70 SerValArg 361.219376 7.703 +/UA 1678 1182 - - - 0 X C14H28N6O5 360.212119 85437 METLIN:16658 SM(d35:1)@13.14 UNK_716.5832@13.136 717.589976 13.136 +/UA 5150 4654 716.582700 + 1.007276 716.5827 H - 1 C40H81N2O6P 716.5832248 13.14 -0.004 -0.0005248 Sphingolipids Phosphosphingolipids SM(d35:1)@13.22 UNK_716.5841@13.221 717.590776 13.221 +/UA 5343 4847 716.583500 + 1.007276 716.5835 H - 1 C40H81N2O6P 716.5832248 13.14 0.081 0.0002752 Sphingolipids Phosphosphingolipids SM(d36:2) SM(d36:2) 729.590476 13.106 +/UA 5149 4653 728.583200 + 1.007276 728.5832 H - 1 X C41H81N2O6P 728.58322 13.03 0.076 -2.00E-05 Sphingolipids Phosphosphingolipids HMDB0012101 6443882 NBEADXWAAWCCDG-QDDWGVBQSA-N SM(d36:3) UNK_726.5691@12.75 727.575576 12.75 +/UA 5130 4634 726.568300 + 1.007276 726.5683 H - 1 C41H79N2O6P 726.56757 12.67 0.08 0.00073 Sphingolipids Phosphosphingolipids SM(d40:1) SM(d40:1) 787.668776 15.346 +/PI 481 481 [786.6615 + 1.007276] 786.6615 H - 1 X C45H91N2O6P 786.6614751 15.2 0.146 2.49E-05 Sphingolipids Phosphosphingolipids SM(d40:2) UNK_784.6478@14.453 785.654976 14.453 +/UA 5787 5291 784.647700 + 1.007276 784.6477 H - 1 C45H89N2O6P 784.6458251 14.44 0.013 0.0018749 Sphingolipids Phosphosphingolipids sn-glycero-3-phosphocholine UNK_257.1034@0.638 258.110976 0.638 +/UA 598 102 257.103700 + 1.007276 257.1037 H - 1 C8H20NO6P 257.10282 0.76 -0.122 0.00088 Organic acids and derivatives Phosphate esters Monoalkyl phosphates 58812 HMDB0000086 28319-77-9 C00670 16870 657272 SUHOQUVVVLNYQR-MRVPVSSYSA-N Spectinomycin Spectinomycin 333.165676 9.047 +/UA 2606 2110 - - - 0 X C14H24N2O7 332.1584 43186 HMDB0015055 sphinganine (C16) UNK_273.2671@8.806 274.274376 8.806 +/UA 2955 2459 273.267100 + 1.007276 273.2671 H - 1 C16H35NO2 273.26678 8.641 0.165 0.00032 Sphingolipids Sphingoid bases sphingosine (C18) UNK_299.2826@9.957 300.289876 9.957 +/UA 3750 3254 299.282600 + 1.007276 299.2826 H - 1 C18H37NO2 299.28243 9.8 0.157 0.00017 Sphingolipids Sphingoid bases HMDB0000252 123-78-4 C00319 16393 5353955 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N sphingosine-1P (C18) UNK_379.2478@10.652 380.254376 10.652 +/PI 281 281 [379.2471 + 1.007276] 379.2471 H - 1 C18H38NO5P 379.24876 10.59 0.062 -0.00166 Sphingolipids Sphingoid bases HMDB0000277 26993-30-6 C06124 37550 DUYSYHSSBDVJSM-KRWOKUGFSA-N Thr-Ala-Arg ThrAlaArg 347.203776 6.444 +/UA 1423 927 - - - 0 X C13H26N6O5 346.196469 85457 METLIN:21676 thyroxine THYROXINE 777.693976 8.522 +/PI 182 182 [776.6867 + 1.007276] 776.6867 H - 1 X C15H11I4NO4 776.68668 8.43 0.092 2.00E-05 Benzenoids Diarylethers Diarylethers 37160 HMDB0000248 51-48-9 C01829 18332 5819 XUIIKFGFIJCVMT-LBPRGKRZSA-N tris(2-butoxyethyl)phosphate tris(2-butoxyethyl)phosphate 399.250576 10.447 +/UA 3414 2918 - - - 0 X C18H39O7P 398.2433 CHEBI:35038 tryptophan UNK_204.0909@3.665 205.098176 3.665 +/PI 70 70 [204.0909 + 1.007276] 204.0909 H - 1 C11H12N2O2 204.08988 3.6 0.065 0.00102 Organic acids and derivatives Amino acids and peptides Amino acids 37505 HMDB0000929 73-22-3 C00078 16828 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N urobilinogen UNK_590.3106@7.119 591.317976 7.119 +/UA 1593 1097 590.310700 + 1.007276 590.3107 H - 1 C33H42N4O6 590.31044 7.014 0.105 0.00026 Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins HMDB0004158 17208-65-0 C05791 4260 440784 KSQFFJKKJAEKTB-UHFFFAOYSA-N METABOLITES_END #END