#METABOLOMICS WORKBENCH westcoastmetabolomics_20230727_151232 DATATRACK_ID:4190 STUDY_ID:ST002815 ANALYSIS_ID:AN004582 PROJECT_ID:PR001748 VERSION 1 CREATED_ON August 17, 2023, 11:27 am #PROJECT PR:PROJECT_TITLE Investigation of metabolism in hypertrophic cardiomyopathy PR:PROJECT_SUMMARY We propose the use of targeted metabolomics to define the metabolic and PR:PROJECT_SUMMARY molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of PR:PROJECT_SUMMARY hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart PR:PROJECT_SUMMARY failure and sudden death), with the goal of identifying treatment targets. PR:PROJECT_SUMMARY Parallel targeted metabolomics studies will be performed in heart tissue and PR:PROJECT_SUMMARY plasma at rest and following inotrope stimulation. Since energy compromise is PR:PROJECT_SUMMARY expected to be most marked when the heart is subject to increased workload, as PR:PROJECT_SUMMARY is the case during high-intensity exercise or inotropic stimulation, we propose PR:PROJECT_SUMMARY metabolomics studies in heart tissue and plasma, at rest and following inotrope PR:PROJECT_SUMMARY stimulation. We anticipate that the results of these studies will allow us to PR:PROJECT_SUMMARY move forward with further investigations into specific metabolites of interest PR:PROJECT_SUMMARY as biomarkers, to be tested in HCM patients in future studies. PR:INSTITUTE University of California, San Francisco PR:DEPARTMENT Hypertrophic Cardiomyopathy Center of Excellence PR:LABORATORY UCSF Smith Cardiovascular Research Building PR:LAST_NAME Abraham PR:FIRST_NAME Maria Roselle PR:ADDRESS 555 Mission Bay Boulevard South, San Francisco, CA 94158 PR:EMAIL Roselle.Abraham@ucsf.edu PR:PHONE 415-502-3911 PR:CONTRIBUTORS Arpana Vaniya (avaniya@ucdavis.edu), Anja Karlstaedt (Anja.Karlstaedt@cshs.org) #STUDY ST:STUDY_TITLE Investigation of metabolism in hypertrophic cardiomyopathy - HILIC ST:STUDY_SUMMARY We propose the use of targeted metabolomics to define the metabolic and ST:STUDY_SUMMARY molecular pathways altered in 2 mouse models (R92W-TnT and R403Q-MHC) of ST:STUDY_SUMMARY hypertrophic cardiomyopathy (HCM) that span the spectrum of human disease (heart ST:STUDY_SUMMARY failure and sudden death), with the goal of identifying treatment targets. ST:STUDY_SUMMARY Parallel targeted metabolomics studies will be performed in heart tissue and ST:STUDY_SUMMARY plasma at rest and following inotrope stimulation. Since energy compromise is ST:STUDY_SUMMARY expected to be most marked when the heart is subject to increased workload, as ST:STUDY_SUMMARY is the case during high-intensity exercise or inotropic stimulation, we propose ST:STUDY_SUMMARY metabolomics studies in heart tissue and plasma, at rest and following inotrope ST:STUDY_SUMMARY stimulation. We anticipate that the results of these studies will allow us to ST:STUDY_SUMMARY move forward with further investigations into specific metabolites of interest ST:STUDY_SUMMARY as biomarkers, to be tested in HCM patients in future studies. ST:INSTITUTE University of California, San Francisco ST:DEPARTMENT Hypertrophic Cardiomyopathy Center of Excellence ST:LABORATORY UCSF Smith Cardiovascular Research Building ST:LAST_NAME Abraham ST:FIRST_NAME Maria Roselle ST:ADDRESS 555 Mission Bay Boulevard South, San Francisco, CA 94158 ST:EMAIL Roselle.Abraham@ucsf.edu ST:NUM_GROUPS 2 groups of 2 (i.e., mutant vs control of two mouse models of HCM (R402Q-MyHC, ST:NUM_GROUPS R92W-TnT) ST:TOTAL_SUBJECTS 32 ST:PHONE 415-502-3911 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - M438 Treatment:Control MHC RAW_FILE_NAME=Abraham057_MX394162_posHILIC_M438_011.wiff SUBJECT_SAMPLE_FACTORS - M440 Treatment:Control MHC RAW_FILE_NAME=Abraham007_MX394162_posHILIC_M440_012.wiff SUBJECT_SAMPLE_FACTORS - M447 Treatment:Control MHC RAW_FILE_NAME=Abraham045_MX394162_posHILIC_M447_009.wiff SUBJECT_SAMPLE_FACTORS - M485 Treatment:Control MHC RAW_FILE_NAME=Abraham020_MX394162_posHILIC_M485_013.wiff SUBJECT_SAMPLE_FACTORS - M487 Treatment:Control MHC RAW_FILE_NAME=Abraham004_MX394162_posHILIC_M487_014.wiff SUBJECT_SAMPLE_FACTORS - M492 Treatment:Control MHC RAW_FILE_NAME=Abraham037_MX394162_posHILIC_M492_016.wiff SUBJECT_SAMPLE_FACTORS - M499 Treatment:Control MHC RAW_FILE_NAME=Abraham016_MX394162_posHILIC_M499_010_2.wiff SUBJECT_SAMPLE_FACTORS - M503 Treatment:Control MHC RAW_FILE_NAME=Abraham038_MX394162_posHILIC_M503_025.wiff SUBJECT_SAMPLE_FACTORS - T515 Treatment:Control TNT RAW_FILE_NAME=Abraham043_MX394162_posHILIC_T515_041.wiff SUBJECT_SAMPLE_FACTORS - T518 Treatment:Control TNT RAW_FILE_NAME=Abraham022_MX394162_posHILIC_T518_042.wiff SUBJECT_SAMPLE_FACTORS - T520 Treatment:Control TNT RAW_FILE_NAME=Abraham006_MX394162_posHILIC_T520_043.wiff SUBJECT_SAMPLE_FACTORS - T522 Treatment:Control TNT RAW_FILE_NAME=Abraham005_MX394162_posHILIC_T522_044_2.wiff SUBJECT_SAMPLE_FACTORS - T524 Treatment:Control TNT RAW_FILE_NAME=Abraham024_MX394162_posHILIC_T524_045.wiff SUBJECT_SAMPLE_FACTORS - T544 Treatment:Control TNT RAW_FILE_NAME=Abraham046_MX394162_posHILIC_T544_046.wiff SUBJECT_SAMPLE_FACTORS - T545 Treatment:Control TNT RAW_FILE_NAME=Abraham060_MX394162_posHILIC_T545_047.wiff SUBJECT_SAMPLE_FACTORS - T547 Treatment:Control TNT RAW_FILE_NAME=Abraham054_MX394162_posHILIC_T547_048.wiff SUBJECT_SAMPLE_FACTORS - M500 Treatment:MHC RAW_FILE_NAME=Abraham017_MX394162_posHILIC_M500_015.wiff SUBJECT_SAMPLE_FACTORS - M439 Treatment:MHC RAW_FILE_NAME=Abraham021_MX394162_posHILIC_M439_026.wiff SUBJECT_SAMPLE_FACTORS - M441 Treatment:MHC RAW_FILE_NAME=Abraham062_MX394162_posHILIC_M441_027.wiff SUBJECT_SAMPLE_FACTORS - M504 Treatment:MHC RAW_FILE_NAME=Abraham039_MX394162_posHILIC_M504_028.wiff SUBJECT_SAMPLE_FACTORS - M483 Treatment:MHC RAW_FILE_NAME=Abraham051_MX394162_posHILIC_M483_029.wiff SUBJECT_SAMPLE_FACTORS - M486 Treatment:MHC RAW_FILE_NAME=Abraham047_MX394162_posHILIC_M486_030.wiff SUBJECT_SAMPLE_FACTORS - M540 Treatment:MHC RAW_FILE_NAME=Abraham042_MX394162_posHILIC_M540_031.wiff SUBJECT_SAMPLE_FACTORS - M498 Treatment:MHC RAW_FILE_NAME=Abraham011_MX394162_posHILIC_M498_032_2.wiff SUBJECT_SAMPLE_FACTORS - T519 Treatment:TNT RAW_FILE_NAME=Abraham030_MX394162_posHILIC_T519_057.wiff SUBJECT_SAMPLE_FACTORS - T521 Treatment:TNT RAW_FILE_NAME=Abraham061_MX394162_posHILIC_T521_058.wiff SUBJECT_SAMPLE_FACTORS - T523 Treatment:TNT RAW_FILE_NAME=Abraham002_MX394162_posHILIC_T523_059.wiff SUBJECT_SAMPLE_FACTORS - T525 Treatment:TNT RAW_FILE_NAME=Abraham027_MX394162_posHILIC_T525_060.wiff SUBJECT_SAMPLE_FACTORS - T527 Treatment:TNT RAW_FILE_NAME=Abraham013_MX394162_posHILIC_T527_061.wiff SUBJECT_SAMPLE_FACTORS - T540 Treatment:TNT RAW_FILE_NAME=Abraham055_MX394162_posHILIC_T540_062.wiff SUBJECT_SAMPLE_FACTORS - T542 Treatment:TNT RAW_FILE_NAME=Abraham048_MX394162_posHILIC_T542_063_2.wiff SUBJECT_SAMPLE_FACTORS - T546 Treatment:TNT RAW_FILE_NAME=Abraham032_MX394162_posHILIC_T546_064.wiff SUBJECT_SAMPLE_FACTORS - Biorec001 Treatment:QC RAW_FILE_NAME=Biorec001_MX394162_posHILIC_preAbraham001.wiff SUBJECT_SAMPLE_FACTORS - Biorec002 Treatment:QC RAW_FILE_NAME=Biorec002_MX394162_posHILIC_postAbraham010.wiff SUBJECT_SAMPLE_FACTORS - Biorec003 Treatment:QC RAW_FILE_NAME=Biorec003_MX394162_posHILIC_postAbraham020.wiff SUBJECT_SAMPLE_FACTORS - Biorec004 Treatment:QC RAW_FILE_NAME=Biorec004_MX394162_posHILIC_postAbraham030.wiff SUBJECT_SAMPLE_FACTORS - Biorec005 Treatment:QC RAW_FILE_NAME=Biorec005_MX394162_posHILIC_postAbraham040.wiff SUBJECT_SAMPLE_FACTORS - Biorec006 Treatment:QC RAW_FILE_NAME=Biorec006_MX394162_posHILIC_postAbraham050.wiff SUBJECT_SAMPLE_FACTORS - Biorec007 Treatment:QC RAW_FILE_NAME=Biorec007_MX394162_posHILIC_postAbraham064.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank001 Treatment:Method Blank RAW_FILE_NAME=MtdBlank001_MX394162_posHILIC_preAbraham001.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank002 Treatment:Method Blank RAW_FILE_NAME=MtdBlank002_MX394162_posHILIC_postAbraham010.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank003 Treatment:Method Blank RAW_FILE_NAME=MtdBlank003_MX394162_posHILIC_postAbraham020.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank004 Treatment:Method Blank RAW_FILE_NAME=MtdBlank004_MX394162_posHILIC_postAbraham030.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank005 Treatment:Method Blank RAW_FILE_NAME=MtdBlank005_MX394162_posHILIC_postAbraham040.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank006 Treatment:Method Blank RAW_FILE_NAME=MtdBlank006_MX394162_posHILIC_postAbraham050.wiff SUBJECT_SAMPLE_FACTORS - MtdBlank007 Treatment:Method Blank RAW_FILE_NAME=MtdBlank007_MX394162_posHILIC_postAbraham064.wiff #COLLECTION CO:COLLECTION_SUMMARY Excision while the heart still beating and flash freeze within 15 seconds of CO:COLLECTION_SUMMARY excision CO:SAMPLE_TYPE Heart #TREATMENT TR:TREATMENT_SUMMARY Saline IP and heparine SC injection in control & mutant group. After 10 minutes TR:TREATMENT_SUMMARY of saline injection we performed cervical dislocation, whole heart excision and TR:TREATMENT_SUMMARY flash freeze within 15 seconds of excision. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 2 mg of lyophilized tissue extracted with 1 mL 3:3:2 ACN/IPA/H2O 450 uL of SP:SAMPLEPREP_SUMMARY extract dried and resuspended in 80:20 ACN/H2O. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Waters Acquity UPLC BEH Amide VanGuard pre-column (1.7 μm , 5 mm × 2.1 mm;) CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Waters Acquity UPLC BEH Amide Column, 1.7 μm, 2.1 mm x 150 mm) Pre-column: CH:COLUMN_NAME Waters Acquity UPLC BEH Amide VanGuard pre-column (1.7 μm , 5 mm × 2.1 mm;) CH:SOLVENT_A Ultrapure water with 10 mM ammonium formiate + 0.125% formic acid, pH 3 CH:SOLVENT_B 95:5 v/v acetonitrile:ultrapure water w/ 10 mM ammonium formiate + 0.125% formic CH:SOLVENT_B acid, pH 3 CH:FLOW_GRADIENT 0 min 100% (B), 0-2 min 100% (B), 2-7 min 70% (B), 7.7-9 min 40% (B), 9.5-10.25 CH:FLOW_GRADIENT min 30% (B), 10.25- 12.75 min 100% (B), 16.75 min 100% (B) CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME UC Davis West Coast Metabolomics Center #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The triple time-of-flight (TTOF) mass spectrometers are operated with MS:MS_COMMENTS electrospray ionization (ESI) performing full scan in the mass range m/z 50-1500 MS:MS_COMMENTS in positive mode. Instrument parameters are as follows: Gas Temp 500°C, Ion MS:MS_COMMENTS Source Gas 1 50, Ion Source Gas 2 50, Curtain Gas 34, Ion Spray Voltage 4000 V. MS:MS_COMMENTS Data was collected in centroid mode, cycle time 0.5 seconds for a total of 1679 MS:MS_COMMENTS cycles. Full MS-ddMS/MS was acquired. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak heights MS_METABOLITE_DATA_START Samples M438 M440 M447 M485 M487 M492 M499 M503 T515 T518 T520 T522 T524 T544 T545 T547 M500 M439 M441 M504 M483 M486 M540 M498 T519 T521 T523 T525 T527 T540 T542 T546 Biorec001 Biorec002 Biorec003 Biorec004 Biorec005 Biorec006 Biorec007 MtdBlank001 MtdBlank002 MtdBlank003 MtdBlank004 MtdBlank005 MtdBlank006 MtdBlank007 Factors Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control MHC Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:Control TNT Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:MHC Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:TNT Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:Method Blank Treatment:Method Blank Treatment:Method Blank Treatment:Method Blank Treatment:Method Blank Treatment:Method Blank Treatment:Method Blank 1_15N2-L-Arginine iSTD 15482 16089 14164 9239 10305 6050 4271 3845 11049 6147 20015 4976 5948 13916 11407 9973 2432 12679 7173 3636 8587 11921 14420 4252 5857 11225 11772 7207 7019 16434 7501 9345 10521 10295 6290 5246 11370 12728 7197 14263 13679 5005 9013 18090 16620 9695 1_CUDA iSTD 52755 59793 46891 78730 84144 75783 89650 81626 33218 81685 79823 83527 89494 35455 71520 52564 82362 59621 77404 76112 47223 25102 21959 78939 91293 62380 84941 87692 87535 94724 92906 99786 168872 145670 146302 121956 131006 142156 146323 135329 110569 82244 96791 77396 112241 108770 1_D3-1-Methylnicotinamide iSTD 2744052 2426296 2717986 1592982 1831977 1165903 889646 960127 2462449 1244446 2838594 857892 1208374 2691206 2046336 2089926 907101 1526782 1319122 879694 2170340 2632358 2521448 761176 1024470 1913174 1997375 1286478 1311642 2204860 1035461 1045226 2199590 1910812 1477932 1000680 2031221 2452850 1388986 2169246 1835704 890025 1214078 2393128 2289142 1483031 1_D3-AC(2:0) iSTD 326611 305427 405888 284358 326140 189227 131053 165516 228048 186518 357751 131888 175008 368967 240003 197806 89789 251556 195809 103569 228769 303239 389526 124632 150490 262338 329513 213835 265676 385720 178612 185548 689327 627632 430232 261748 666344 710698 405805 615160 549362 208821 344123 769598 733545 411066 1_D3-Creatine iSTD 17664 18728 24647 19868 27213 12625 8933 12400 13345 11588 29177 11857 11857 24251 20321 12182 7650 18486 15217 9703 13916 16681 17982 11307 11438 19152 25433 19564 20644 28722 17498 17678 192558 175454 125838 82536 203958 222724 135768 285390 248538 78233 161126 332582 330854 200723 1_D3-Creatinine iSTD 578772 590531 664141 492922 626411 367015 259700 319649 458462 343891 747285 279239 363411 621404 581622 465240 231036 471717 407777 262164 425847 542319 445050 275803 381686 672103 791899 503551 537749 799493 415835 411787 671559 570436 492409 359056 621674 720171 479519 970167 822672 416406 554598 1103371 1025427 705891 1_D3-DL-Alanine iSTD 2844 2290 3097 1829 2176 871 617 871 2677 913 4147 686 644 3408 2002 1439 445 1448 1335 558 1207 1838 2800 690 931 2444 2261 1378 1709 3440 1470 1341 7957 7346 4793 3267 8348 10190 5714 9515 8854 2857 5849 11678 10928 7053 1_D3-DL-Aspartic acid iSTD 39170 38355 37747 18755 20525 10077 9130 8949 30650 10767 43763 9806 10453 36560 26620 22959 2971 17925 12378 6476 17651 29342 30706 7953 9119 25726 23824 11696 14465 40810 9984 18303 22049 21113 13710 8131 26172 29357 17335 29176 26188 9265 16461 39678 34440 19622 1_D3-DL-Glutamic acid iSTD 63258 58845 59925 28641 31406 17555 13424 13822 43640 17488 67368 16302 16759 56987 38446 34021 4974 28433 22160 9483 31314 43068 48328 13434 14323 39349 34836 19936 22654 56894 20871 27654 53214 48851 34629 17377 48004 55712 32461 51704 46910 21332 33043 63542 57426 34392 1_D3-Histamine, N-methyl- iSTD 18552 19713 20468 11945 12808 8652 6274 7012 17060 9052 19261 6514 9318 20141 14956 14603 5391 12063 12103 5876 16262 18013 19541 5623 7386 16028 15242 9286 10928 17150 8815 7778 17999 16025 10951 7910 19210 20291 11346 15018 12664 3072 9901 21074 18510 11622 1_D3-L-Carnitine iSTD 450386 441162 527153 451878 599767 268730 217115 276889 351873 266297 660975 284838 328976 609460 514524 300891 154207 446985 315114 189989 291682 324911 323205 234411 272410 461306 589108 467031 431604 565075 337607 370542 555144 563509 447944 342802 456341 538168 446680 1100098 975112 464838 757428 1287436 1253694 812066 1_D5-L-Glutamine iSTD 26526 28009 28729 17999 21261 10370 8082 11252 23485 11939 36165 10555 11403 27090 23095 19763 5531 16981 13410 7232 16566 21696 24921 8739 10202 20530 21806 14519 14147 167165 85160 79983 33594 31689 26025 91225 171221 192006 131522 292000 242834 28556 156342 341280 302222 197667 1_D9-Betaine iSTD 1294102 1163301 1279605 830297 992577 575362 408067 500036 996171 617240 1365552 429313 608779 1025242 934717 802502 301350 821632 679467 339555 766050 860616 1157094 382811 497838 819367 1041656 668597 692684 1065763 557272 479900 1391805 1265182 973246 594811 1286418 1478264 905995 1692833 1499879 675056 922902 1983463 1899255 1118326 1_D9-Butyrobetaine iSTD 1038640 1044878 1194205 900365 1156055 537162 423333 536528 793848 533879 1506317 530463 601463 1290611 1055460 695707 284304 857164 639157 361343 633107 755648 760396 425336 528146 988149 1146683 847609 824364 1192636 634151 702074 1227205 1253464 929299 643883 984550 1170505 900914 1893665 1680168 709636 1264001 2204918 2146878 1374038 1_D9-Caffeine iSTD 49218 49233 51224 49218 53990 43469 40203 42118 42837 45898 55050 42791 49351 49661 53229 49389 41018 43477 53248 43658 50652 49142 44886 40925 43264 46082 50216 47176 44880 52832 41512 45116 50768 47900 51006 48262 42406 51551 44351 50364 47701 40792 42781 41145 47857 44849 1_D9-Choline iSTD 587030 521355 557167 387912 485360 252919 175853 222246 399155 255078 593386 189982 251031 489856 431782 419324 174187 396488 359479 195222 385758 534654 470110 193850 238128 421705 446364 286097 283514 512933 223557 247535 769986 629675 469428 302108 679063 849309 473747 796244 652350 291726 449005 940570 920106 574980 1_D9-Crotonobetaine iSTD 600132 555780 669742 508930 667041 315712 248654 313206 478010 314363 822800 306137 368958 701323 631984 402220 183341 486070 363852 221534 389149 444252 439119 253492 319905 584936 665676 509765 491604 706569 383247 419071 801863 776069 576547 424610 708521 852997 582537 1269804 1096408 500967 805641 1458659 1385210 881176 1_D9-TMAO iSTD 115400 103453 108149 52620 64420 35858 26459 27269 99117 37513 112109 27321 38237 95459 76672 81044 21119 49277 45862 26121 76838 104957 98143 23662 30442 76199 70567 37490 45329 102714 31051 33653 88681 79525 54673 30463 81849 105772 58039 91524 74084 26677 45702 117195 99275 61665 1_Val-Tyr-Val iSTD 205162 200296 195198 102060 133433 81918 50861 67136 222927 83291 222664 54187 79554 185630 162453 205415 47777 109384 100413 62279 205944 189688 197144 45593 72310 150016 156976 89357 105082 282271 106213 92005 171484 130100 113892 100140 251076 276836 186040 295810 222416 56996 121214 366391 281742 185346 (2R)-3-Hydroxyisovaleroylcarnitine 91733 125255 111428 58171 36492 62637 55128 38397 115303 78849 98161 44565 56181 93961 59558 122698 54794 48272 60800 66252 147125 151096 176972 40316 71256 98548 66131 51798 67112 120018 66927 72880 4064 3618 2673 2044 4777 5182 2721 454 461 438 414 391 436 435 (3-Carboxypropyl)trimethylammonium 233084 298498 283566 158040 167635 149586 134645 129792 313468 183250 301700 152408 155145 317030 219502 355772 213599 211399 240216 268311 413890 478744 354003 158487 210809 239782 138736 110795 130341 244686 209429 201779 25744 25903 19667 12383 20340 23438 16759 130 102 120 90 137 129 111 (R)-Butyrylcarnitine 3689831 4186769 2348963 1160586 1322466 1214072 2002689 726384 6173185 1923332 3824048 1405206 2564227 2767126 4263546 5790007 1889619 1146296 1580596 1401836 3084566 3660776 1502655 750180 1100992 2044286 1230648 1018235 591050 1380961 922141 1058186 50458 40003 32396 17580 49723 51647 29252 736 579 630 660 730 893 798 1,3-Dicyclohexylurea 16164 18012 13455 39256 32848 41124 47256 38090 25761 88958 44672 92475 95894 22024 50835 39454 45997 31110 34687 74501 16793 9970 13601 74109 85722 43515 59461 85023 77566 20254 31297 31441 15193 21002 28675 14987 4882 6982 18080 5515 7110 28079 29134 4238 17145 18732 1-Methyladenosine 12656 13927 13426 5875 5491 9082 5950 3593 27251 9346 13028 2514 6570 20406 6674 19366 8162 3154 5249 8809 22079 29197 19478 3722 7652 15740 8266 4535 9056 18832 6332 5533 4926 4316 2418 1991 7164 6629 3109 30 30 22 28 26 23 22 1-Methylhistamine 21877 20590 18158 10940 11459 12365 12957 9383 47179 17773 20736 8185 19780 21336 16016 40186 11545 7634 10158 11523 27317 30004 23358 7560 11598 19948 14317 7359 10918 15787 11260 14819 219 249 194 188 222 276 225 205 190 177 180 156 189 170 1-Methyl-L-histidine 8076 2123 7414 3118 3908 3380 2824 1882 12719 3348 1756 1097 2922 8831 3881 7680 2125 2862 2762 3492 1759 9121 1706 1865 3506 7102 4991 3281 3781 7901 48017 3624 8935 5668 4278 2527 7825 3049 3991 1945 1939 1606 1284 2189 2427 1575 1-Methylnicotinamide 51292 37297 48164 23984 32705 43174 30272 13731 58018 35067 39945 12151 24457 79688 34676 88802 41305 19386 13883 42680 64674 111688 49629 20444 46228 53432 56138 32908 58241 75999 55879 25105 35132 28547 23794 15423 34357 36719 20137 900 805 673 690 969 965 717 1-Monostearin 3424 2935 4744 6298 6010 4319 15784 19319 6126 10429 4501 5542 6750 3309 2792 4062 25024 3301 5112 11148 2785 3989 11533 8035 4907 4577 8508 9767 5953 3983 4264 7887 1738 1977 2866 2770 1509 1957 2270 1268 1433 1964 1399 1310 1731 1396 2,2',2''-Nitrilotriethanol 4908 10740 3862 2280 3644 1509 2959 4946 1425 1413 4805 1782 5495 5622 4278 6465 2049 3358 3575 1902 5019 882 3567 1077 3098 33120 4884 13821 12168 26240 21722 15970 15093 9048 23347 20810 15120 37223 47921 45554 5056 11551 4547 7869 18265 14068 2,2-Bis[hydroxymethyl]-2,2',2''-nitrilotriethanol 709 657 748 7148 771 834 705 652 609 682 664 626 754 1863 749 666 717 641 660 706 752 755 640 606 708 692 657 709 590 752 791 872 636 645 662 727 646 713 680 900 540 562 472 494 906 566 2'-Deoxycytidine 10667 11176 14136 5793 7195 8228 6329 3126 19391 5919 10781 2797 6813 14074 6676 16958 8563 3519 5430 7861 18027 25461 17425 3807 3797 8697 4800 3390 4543 12346 4087 3542 89 77 75 61 68 80 70 77 63 64 74 72 80 74 2-Methylbutyryl-L-carnitine 339894 254564 202149 67140 79019 102732 273198 62994 408996 218916 214986 92468 165871 225574 225393 335690 259806 122195 176492 129908 297243 422977 152006 76209 83694 205916 78132 78186 73735 113079 97890 142803 31804 25170 22869 13275 28568 31814 21410 584 447 366 345 424 460 454 2'-O-Methylcytidine 883 903 1294 794 1447 1164 1160 749 2022 984 1374 377 925 2922 796 1994 1520 565 836 1987 1843 4385 1539 978 1482 1709 878 724 1057 1559 1796 1050 626 483 413 292 619 544 370 90 97 87 77 83 95 91 2-Palmitoylglycerol 1142 978 1368 1640 1318 1532 3066 2410 1615 2465 1333 2015 2343 1136 1159 1173 4247 1192 1565 2846 815 1258 1496 1919 2010 1652 1851 2841 2544 1237 1262 2258 20806 18590 18895 15212 15924 12616 12483 545 516 634 488 491 513 486 3-alpha.-Galactobiose 856 940 3532 3388 158 3931 5220 2246 537 3603 3758 1246 2137 1282 3235 3169 17101 9588 1950 5097 3910 1647 3070 4036 2928 2293 484 3562 7636 1090 279 2867 241 150 105 150 71 72 147 354 187 274 405 217 199 506 3-Hydroxybutyrylcarnitine 863188 1841731 501264 626238 551849 256618 448213 114206 2625167 292985 1214234 411676 659483 1179185 1674806 2431570 645146 509638 555349 503197 922659 1424144 930734 258366 426019 759474 439763 335356 245751 854657 482891 448735 2407 1902 1551 872 2288 2547 1429 148 145 151 128 192 244 169 3-Hydroxyhexadecanoylcarnitine 129850 149586 49571 122212 101150 100138 502729 41522 117421 190591 156193 609812 662222 93180 303281 226698 328748 62752 143618 58878 44080 44481 22051 82268 106292 176942 227285 292830 155720 84880 239195 236919 262 272 389 430 127 221 343 102 74 74 74 92 100 103 3-Hydroxyoleylcarnitine 182429 121031 32907 169343 103560 111587 863394 67195 55934 277942 164516 795142 663309 36658 303316 180914 369268 58766 168212 87571 17311 15075 9116 132122 109366 128886 176265 263551 156873 55358 95505 209229 93 185 249 327 57 76 259 50 59 51 50 50 51 79 3-Methylglutarylcarnitine 5263 4210 9467 430 3072 2809 544 361 1166 676 527 426 1529 6784 7514 14782 663 418 495 992 1260 718 597 5261 668 1881 1032 514 989 14605 4535 12632 10305 8688 7025 4187 9941 10463 6206 345 342 321 253 309 295 314 3-Methyl-histidine 9533 9493 6783 3265 4336 4318 2892 2492 11734 3818 5181 2638 3564 9514 5086 8782 2396 3980 4041 3104 7652 11290 6876 2436 4304 5806 6096 3596 4149 11763 7490 5522 79646 63413 41065 23565 81025 85298 39251 5789 6891 4025 2303 6062 7608 4047 4-Guanidinobutyric acid 2702 3546 3218 1214 2063 1315 1590 1427 4049 1086 5555 748 1360 3358 2587 7642 1472 1013 858 1298 3608 2505 1432 472 2568 2949 1700 1341 2603 5890 2834 1700 3644 3295 2345 1336 4168 4892 2066 507 575 232 301 527 483 390 4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- 3102 2701 4771 3743 5632 5416 5494 4429 4709 7058 2791 2943 6134 7633 5453 3924 10052 2472 4351 12689 4858 4754 3244 8206 7518 3790 2707 4573 3458 22073 8343 13262 10378 10400 12078 11071 7380 9049 10471 498 404 501 557 477 552 544 4-Methyl-5-thiazoleethanol 1835 2482 2360 965 922 1181 1463 871 4328 1556 1845 678 1236 2103 1307 2814 1345 692 1260 1780 3460 3144 1651 813 1609 1620 1492 906 1435 2172 1092 1115 15 25 26 23 17 24 34 16 12 12 9 14 25 14 5.alpha.-Cholest-7-en-3.beta.-ol 32237 42817 156919 82839 59284 126394 197211 228102 173748 114735 41541 174806 118732 406715 38990 93498 173820 49138 106599 200557 265364 204702 265035 165826 148000 112053 55197 79034 117154 119668 231003 182733 23019 75995 164505 397034 115729 16028 149116 490 489 702 688 19023 601 1311 5'-S-Methyl-5'-thioadenosine 107063 119314 90208 78272 73904 63612 88824 49604 84145 95895 102512 64654 74906 60897 74178 114062 77288 37392 88627 68560 96881 13253 44098 63911 90588 67616 83299 68649 90187 88807 41340 63656 333 380 356 307 31 521 264 125 135 132 98 53 218 174 7-Methyladenine 1114 1867 1549 1195 1027 1444 1009 2518 11824 998 1242 618 1594 2582 5376 4276 2848 823 1226 1049 2670 2109 2296 891 1563 1693 1752 1193 1882 2021 1642 1317 718 604 689 577 703 760 556 493 478 407 430 373 467 438 7-Methylguanine 3672 3954 5116 2390 2671 3763 2147 2019 9499 3172 4042 1010 2374 7633 4017 7813 3668 1448 1833 3982 7571 8930 5136 1996 2692 4177 2950 2021 3176 7124 2861 1808 5280 4259 1921 1314 6802 6192 1971 86 82 108 88 95 109 108 8-Oxo-2-deoxyadenosine 28155 13230 782 2384 2218 946 1905 488 14888 3154 21216 518 1953 961 27074 4097 1853 3128 3248 2633 21848 6594 9178 886 464 3839 1921 1791 1309 942 814 810 100 54 117 84 87 155 28 109 96 81 77 74 80 81 Acetyl coenzyme A 15524 16702 5887 1664 3542 1306 1596 984 18206 1585 13979 597 1722 6393 6105 13810 963 705 4101 1301 12409 15154 13421 862 1785 7205 2840 955 713 6926 892 1750 197 1242 968 855 1943 3082 978 83 303 264 270 446 665 302 Acetylcarnitine 18441958 20619288 15668620 10225742 8561863 8828541 10394812 6199694 23497066 10985114 19794252 6718342 11928487 14914132 16664237 21623606 13408646 11461200 12276761 12465915 20116764 19558724 14680617 7338549 10183870 16982536 11087157 8026897 8936300 14717656 9365536 9194236 969566 855229 631133 345151 943809 957530 552374 3119 1542 2814 2706 2902 5098 3286 Acetylcholine 25385 30206 18944 16437 8380 18259 14806 4601 23380 9241 26934 7248 16542 14617 33198 54856 21753 7682 12113 16339 28286 31802 28259 7460 16743 17630 19606 11090 12384 27810 11872 13767 128 66 54 32 49 68 48 289 264 289 324 264 230 249 Adenine 337510 215671 78387 180018 132540 171275 218604 98830 171097 216271 216640 112889 204906 55456 269565 309740 284799 253464 241521 310060 208452 259688 173864 153258 147492 164791 124684 101674 99544 117338 40682 90622 1776 2755 2741 2871 2560 3145 3045 1266 2174 2658 3185 1758 2044 1986 Adenosine 1325054 879739 309907 751571 716426 468923 774264 349378 951316 329809 1229648 278202 741957 341766 1377127 967377 905545 711602 945753 927687 1249346 1424648 1731212 469052 431549 1309586 776782 852744 762596 576716 392569 624241 1107 966 1116 920 154 1208 811 1758 1031 1208 1151 684 1856 1072 Adenosine 5'-diphosphate 59619 60973 25168 5528 20781 3514 4396 3510 58689 4529 36626 2094 5833 33409 16928 27134 4011 3069 12310 3386 24664 55144 38100 2747 3674 17297 13102 3504 2450 19225 6150 4498 3824 11626 6362 3049 10309 17909 7270 1825 4759 2657 1639 4195 6004 3480 Adenosine 5'-diphosphoribose 2478 1583 980 640 1003 775 597 400 1937 678 1592 261 550 1172 985 1550 276 309 1441 668 1293 2340 2441 350 4305 6843 2502 1368 1756 4018 2570 2785 231 106 150 799 134 314 162 129 72 42 142 67 85 74 Adenosine 5'-monophosphate 11991 10290 5879 17610 12731 8542 18349 10076 10111 6245 15086 4262 16876 9691 18625 11343 4372 15006 12865 12798 8761 10495 4426 5252 8818 16932 11586 20898 15784 7989 8490 12350 380 553 944 1022 334 513 1056 831 1349 1513 1922 1025 1230 1737 Adenosine-3-monophosphate 514266 207762 43650 87360 90924 28573 97878 32438 347218 24520 365013 17632 78191 102110 295738 122098 7321 53826 53859 44488 96751 148141 44507 10889 24596 135675 53322 70877 61691 63568 46154 61003 1923 2768 3073 2243 3278 4439 3842 1686 2670 2010 2060 2113 2915 2435 Adenylosuccinic acid 64434 73376 47564 7911 18764 4184 6009 3171 55047 6197 51156 3764 6585 46116 17982 32788 2841 3446 10202 2226 16119 54744 60877 4618 4037 14683 14640 3144 3679 18765 4432 6502 1427 3746 2845 1488 2887 5246 2296 432 1031 877 567 930 1510 827 Ala-Ala 2021 2543 1105 605 542 540 382 405 7001 604 1065 330 502 1892 1136 2130 338 343 612 446 1894 2781 2443 206 431 1073 542 266 640 1555 460 377 781 724 535 278 970 1328 505 280 277 179 200 310 315 225 Ala-Gln 4478 3530 3367 1998 1518 1896 1585 1181 4188 2043 2965 1714 1594 3095 1730 3568 898 1428 1557 1601 3030 5373 5295 996 1864 2911 1791 1106 1831 2649 1447 1593 866 867 810 734 933 910 804 757 819 792 794 797 741 706 Ala-Thr 3183 3011 2182 1140 1048 1133 1023 755 3816 1392 2133 829 903 2501 1490 3211 564 1324 1213 1062 3432 4878 3735 745 1320 1409 964 472 701 2144 858 966 428 377 291 249 456 503 355 261 284 252 286 274 269 246 alpha-Methylhistidine 43621 34986 22572 11093 12446 12130 10635 5414 58582 11468 33037 6463 10708 30334 17926 30574 9178 12338 12266 12520 31684 37490 27600 5997 12002 23879 16149 12887 16068 27366 9591 11461 24573 20628 13693 7884 27357 33368 14921 8974 9042 6493 3158 10428 11182 6139 Anserine 21888 17765 11789 5256 8750 7396 3471 4024 13850 4705 10608 3870 6346 14258 7088 20942 1617 1553 1752 1641 3289 8372 5504 1647 4436 5874 7581 2823 3765 10125 2040162 4058 6460 2041 1499 1101 1445 1426 863 3721 1356 867 783 647 612 434 Arabinofuranosyluracil 5'-monophosphate 1918 1918 3704 5094 2112 6202 6177 4681 1367 7090 2335 3209 5386 2981 4000 3892 6062 5162 5199 6685 3506 2236 1653 5849 6763 4125 3216 5308 5617 2961 1753 5658 2461 2285 3013 2292 2239 1715 2170 1531 305 2065 123 219 1083 166 Arginine 194998 191533 135520 75105 82047 71872 60666 36689 191421 77002 213880 64521 83130 138455 114693 184709 41952 78510 61495 55677 141536 160026 180061 34026 70538 106800 81211 60172 44458 137379 91172 68597 197210 183473 116216 82937 204077 222703 126431 17733 22025 15335 7655 17913 22747 15041 Aspartic acid 62411 53197 55859 18176 21850 23471 12465 11870 71230 24150 51993 8363 15365 48631 28367 39514 8254 24132 22121 22312 96780 107887 69940 8405 28604 53587 20612 17931 22492 51109 14577 20074 434 605 755 875 1019 2408 1288 84 105 89 113 117 272 156 Benzyldimethylstearylammonium 943 7002 1070 1902 1654 1430 7018 2333 875 1702 1227 5633 2186 1469 1422 1013 8803 9737 1471 3225 1356 1206 726 4252 4234 1312 1970 4445 2128 1526 6931 4045 1042 1534 2648 3678 606 1483 3378 3225 1455 6446 4864 1180 2209 3709 Betaine 1954212 2373447 2842846 1488825 1865936 1830035 1674147 929281 2496340 1421883 1932628 1154753 1202429 4068869 2030138 2632358 2587939 1529128 1644693 2488501 3606179 5131436 3114765 1537593 1457595 3210444 1909049 1411562 2013549 3017363 1981635 2346700 2426078 2134927 1754606 1042754 2210706 2444580 1537064 53277 48002 43783 41403 47691 55389 41932 Carnitine 9529522 11729233 10034387 6602278 5202326 7408704 6882938 5375222 9575283 8125092 7747872 4600672 5811328 7674016 6022886 10414379 4809078 6223056 6944427 6181364 9684471 9895035 10448542 4866656 5801536 6276184 5041680 3394800 4947806 6933512 4616090 4623805 1166255 1118526 942291 673178 970846 1122459 863124 8317 6504 6895 6172 8186 11011 7501 Carnosine 54324 50927 20413 9691 14960 10450 6800 4850 31997 8835 25631 6847 9618 24536 14729 24869 1724 2481 4536 2243 5991 11916 12601 1970 8264 18992 21847 10443 13991 33614 590152 13667 4145 1994 1697 1276 2029 1961 1079 2561 1085 639 566 603 699 411 Choline 1748861 1793158 1806981 945964 1048249 1125247 1295808 716464 2331790 1291427 1881524 1033118 1376474 1828636 1649825 2149876 1145974 681546 844052 1151450 2050680 1988274 1796791 647289 882703 1636955 1624814 1058393 1467056 1651702 876764 911127 366812 289876 237058 141131 322623 391287 226801 2069 853 1015 1502 1836 3126 1691 Citrulline 285957 344282 372605 149341 126431 172153 119893 84055 391633 161941 400438 86597 159045 427804 220595 435691 73777 95100 109306 114681 362237 403999 292428 72121 151309 265365 132092 94982 143403 270953 97424 113940 81986 78124 64509 30806 86059 87778 53007 2661 2294 2137 972 2433 2995 2236 Cocamidopropyl Betaine 2551 5283 4642 3467 9038 3659 16068 3856 6216 4563 4224 4424 6085 10713 7073 5635 7430 6174 3499 4658 9235 6473 11213 4934 6477 7359 7349 22040 7962 7638 12729 8419 5753 5027 8064 10924 4142 6412 12702 6860 3274 7632 4209 4955 5679 8487 Corticosterone 2960 3260 2560 4500 3789 6652 8970 6062 6572 6373 5697 10281 11082 2226 4230 8307 30429 3508 8778 21126 6139 3363 3838 6128 15506 8080 5054 6429 7193 5103 8091 10884 374 366 374 358 400 434 310 147 124 179 106 127 140 139 Creatine 8521804 8510045 7308988 5216554 5045468 5111366 5156125 4022766 9176921 6032228 7794193 4336152 5819146 7984026 6626616 8267220 4683016 5352599 5831358 5245660 8478611 8610629 8003901 3742462 5120000 6630085 5642718 4330309 4607241 6688156 4086796 4353540 470202 414964 320380 200149 514879 555237 316602 13301 9190 10973 11671 11806 18192 12567 Creatinine 1891259 1582987 1453372 911936 701239 1041166 1092922 750944 2254510 1329977 1162399 694098 1119437 1521839 1186531 2153518 1416901 1051527 1249726 1193770 2182632 2168804 2410036 691971 549307 590150 335165 252739 308375 353307 194331 195866 1813170 1464660 1330643 922252 1634108 1818137 1208045 3026 2013 1889 1776 2021 2145 2068 Cytidine 196851 165027 136968 52443 54408 69977 93746 42472 325858 89938 117660 41926 74185 151484 79770 256027 119081 49155 87168 125034 242236 374638 265737 50852 41068 81162 68572 33349 40287 104425 42124 31975 54 66 89 99 86 95 99 699 747 510 566 611 629 561 Cytidine 5'-diphosphate ethanolamine 17623 19274 12398 5554 9612 5388 4521 3952 23115 5740 15512 2512 4902 14111 7691 12601 2624 4935 6561 4695 14291 25112 24321 3239 4087 8960 8909 3094 3882 10472 4152 6404 483 947 1291 922 1107 2408 1540 244 366 227 224 315 924 438 Cytidine 5'-diphosphocholine 122040 99249 57359 33941 43419 25738 24375 15793 120319 26886 106448 16296 25543 77900 51243 87426 10117 21611 40400 26754 96338 155223 145820 14222 28652 54831 38598 16972 23122 69350 26117 40983 1150 2320 4040 3434 3738 9621 4125 575 845 713 677 1089 2547 978 Decanoyl-L-carnitine 33433 35359 13997 17577 12064 27967 128189 22024 34018 107644 30508 107888 144495 14821 37391 56308 74263 20573 62606 38495 17587 14130 12052 27749 37622 14246 19630 42676 26868 10405 26261 40872 1521 1628 1698 2690 851 1262 1745 58 66 58 68 49 58 78 Ethylhexadecyldimethylammonium 611 856 1100 4522 691 1377 5356 2010 1341 972 621 1253 968 1871 1282 528 863 2418 2138 911 558 611 599 2104 7786 828 766 3038 1726 670 1423 1568 449 1167 696 6938 245 1897 1053 714 770 34163 1598 228 661 1218 Flavin-adenine-dinucleotide 67997 70228 35456 18042 22473 17468 10859 14179 78728 20957 54373 9528 19632 51081 33622 53018 6815 4470 15741 15671 39714 51270 59616 8660 13829 26160 20824 9179 8671 24698 9097 10397 1576 3710 3480 3037 3806 5357 3116 609 1040 828 752 837 1414 816 Flavine mononucleotide 2980 3604 960 1096 1228 1036 506 1050 5181 1489 2714 735 1235 2951 2037 2541 718 301 896 1036 1470 2239 4272 516 1181 2362 1653 785 605 1440 745 628 15 12 19 27 36 39 20 13 13 4 9 12 6 6 Fructose 7853 15107 5321 2286 5431 5528 2754 755 22130 3763 20788 2886 5154 15140 2475 6587 7060 6349 4830 8329 8478 19764 9575 2452 2641 11351 14890 7444 14052 12633 5420 6397 67523 53795 40715 24311 67773 70749 38392 191 194 154 76 202 240 98 Galacto-N-biose 1413 1730 1740 529 584 724 653 284 1733 676 2523 346 396 1882 915 3084 451 389 725 924 3881 3399 1814 292 953 5678 2481 736 4908 3681 1375 4635 244 193 114 65 363 400 150 7 10 8 13 14 20 12 gamma-Glutamylleucine 100085 85747 24593 10248 19019 8766 7391 5222 90635 9428 22818 6616 9010 30333 14298 25509 2765 8598 15491 6369 24402 58767 66642 3778 6379 15624 23364 3863 5912 33394 9697 9072 2163 1659 1255 629 1909 1912 1371 356 292 274 293 324 319 300 Glucose 1-phosphate 2128 3066 3392 2164 2598 2108 2166 1920 2285 2311 1557 1633 1195 2067 636 2419 1192 2121 3291 2603 2543 4364 3231 1868 2102 3283 2632 878 1390 3065 921 2293 14 60 185 617 343 476 399 19 44 61 59 101 136 107 Glutamic acid 647144 637480 602393 240561 203705 228267 182934 165395 878885 241186 602047 127575 210833 619497 292528 656939 105835 164503 226311 217992 480506 731470 768819 141032 249913 394735 245102 124225 185159 559205 226340 195512 45507 40928 32066 16065 42994 49323 29608 1438 1630 1040 1037 1663 1870 1248 Glutamine 599810 549154 405474 230756 218021 257129 214234 160230 786104 287339 443712 223793 257580 468574 304115 527564 182985 237339 232756 218977 444644 681006 523647 141211 234426 344305 256875 157542 161864 326675 153000 153462 75951 70224 56701 27968 57257 64247 39843 1062 1333 1726 549 1248 1802 999 Glutathione (oxidized) 212946 260976 163003 36995 118602 20912 24205 16165 285446 27579 246718 12582 25579 207478 101054 163765 16539 18246 59989 11723 103783 266807 264393 17929 32139 123670 117273 23787 30372 159863 78472 41522 35528 52091 22972 16589 27064 55767 28243 12646 16358 5483 7400 7762 16408 10118 Glutathione (reduced) 26752 13896 12615 6290 8678 7012 3476 4015 21147 8093 4959 3340 6669 18322 6785 26170 3542 3085 6787 2527 15498 15493 12291 2587 35413 8586 9057 2851 4348 8699 6836 3312 3584 5114 3215 4548 3021 5043 3380 4646 5691 2818 2780 2953 4247 3410 Guanine 4422 4833 6423 3614 2166 5656 5089 5976 11206 5394 3611 2828 4972 6854 6627 11246 9315 4849 4933 7239 14727 11700 19926 4664 5540 8837 7781 4847 6129 7575 4090 3662 100 89 118 90 86 104 101 145 105 106 130 122 125 137 Guanosine 599 1335 1389 2100 1437 1760 2107 4511 1724 1580 1211 1480 1276 1112 2097 1701 4094 2206 2641 2254 3722 4806 5951 2416 2153 6582 5058 3925 4418 4039 2347 2981 2 9 10 11 15 19 20 26 14 6 8 33 33 31 Guanosine 5'-monophosphate 89514 79776 50230 30882 32872 23862 24546 20079 74166 25998 77433 14769 25636 69965 44282 54210 8204 5295 29119 21363 59479 85964 35424 11659 24882 51956 35885 22554 27697 43724 15289 27380 616 1562 2466 2392 2464 3488 2247 186 383 715 442 418 531 512 Hexanoyl-L-carnitine 479941 536530 238976 195192 171758 251620 366366 87837 752960 438622 382074 344087 507148 270330 502156 793439 338462 221409 261191 139262 345471 393188 247600 118652 171630 166307 149435 135729 76816 139152 156118 157399 3938 3382 3611 2501 3291 3621 3180 330 318 262 297 276 347 316 His-Gly 2024 1544 1102 486 668 640 537 220 3272 637 1086 2294 486 1712 1000 2519 211 353 400 438 1859 3753 1176 372 498 1194 816 328 901 2008 3668 882 1186 1080 794 526 1455 1454 1207 174 170 97 100 146 219 146 Histamine 20698 22386 32708 14051 7956 21034 19173 7775 25899 15838 14781 7305 11755 28615 25290 50472 24561 12236 14890 17887 36179 58410 39758 13401 25739 31129 14444 12388 13825 40276 25330 23096 1197 699 603 671 812 1280 791 447 434 349 404 373 462 381 Histidine 91647 102495 67932 33809 35369 35393 26499 23136 159840 34731 69339 26430 34865 83386 44720 94271 18693 26229 27478 24899 73977 112351 80247 15442 47526 66629 52089 27634 36290 86318 39957 25031 64556 53652 38267 26490 68809 78703 40664 8833 9338 7167 3734 9832 11583 6561 His-Val 738 506 427 390 209 431 356 241 1056 315 540 430 263 668 555 1226 220 162 388 506 928 2259 646 289 856 1254 429 377 576 1349 770 730 286 206 159 126 283 296 198 97 111 106 113 137 106 96 Hypoxanthine 469938 528396 494818 395150 427141 499767 473906 339501 728171 446067 608878 356515 427959 536893 464099 670257 557268 264783 347108 583522 814460 664119 433765 329935 636202 744605 745702 526533 692461 698723 479997 530235 9899 9672 8528 6448 7195 9853 12957 427 409 610 819 617 825 810 Inosine 295555 348460 365793 243782 238110 228984 237691 220950 415199 245379 295948 164917 221946 325797 258160 382510 321530 241141 302190 284903 506034 531823 472922 199717 262663 361548 354999 218687 264350 326143 184396 194683 457 342 260 127 340 415 191 166 66 165 138 131 208 174 Inosine 5'-monophosphate 861719 914871 677458 233500 250326 243566 227189 201008 908060 308135 682562 180847 237810 709118 393730 678260 76220 124893 225618 187047 616027 720546 668904 127468 190198 310990 215667 114676 146251 353885 169174 175562 2673 8736 11572 9244 14020 21621 12757 2192 2400 2467 2290 2625 2923 2267 Isoleucine 4974 10432 3664 2434 2198 2124 2186 930 8491 2137 3611 1618 2363 4912 2283 4326 2100 2441 1880 2728 5716 11703 8549 1570 2758 7349 4969 3020 7278 6228 3333 3683 23402 20291 14394 8936 30095 28058 16874 140 100 82 97 110 130 112 Isomaltose 906 600 97 92 1971 76 65 166 845 141 37 102 75 365 49 55 23 20 383 53 32 286 132 48 87 192 1733 79 103 588 9448 191 41 78 162 89 287 764 270 32 27 22 20 32 64 24 L-Arachidonoylcarnitine 8588 30626 2379 23465 19213 42913 121124 22959 2308 92943 32331 81803 63177 1638 28905 38368 60650 20459 38652 30295 10603 1559 1191 33758 29109 15886 17932 36541 23724 10852 15899 52566 1010 1035 1466 1808 432 783 1296 578 539 556 596 595 597 531 Lauric acid diethanolamide 773 1003 746 2365 1092 1225 7726 3610 691 1384 962 1490 1558 724 993 862 109781 1091 1297 17679 1021 671 566 1236 1618 788 1049 1215 1119 437 635 572 693 893 1237 628 303 380 529 361 311 1201 386 279 308 402 L-Cysteine-glutathione disulfide 2523 4373 3326 622 1481 357 341 306 2172 672 8120 329 446 2376 1894 1126 252 1243 2094 200 1084 2248 1965 255 587 6397 3741 1258 2387 5168 2192 3650 1233 572 417 211 403 572 357 661 247 108 99 147 195 158 Leu-Leu 399 242 269 193 152 257 202 156 632 194 189 147 188 380 262 619 151 208 281 366 593 1438 595 166 352 300 225 189 202 299 170 189 15700 12274 9915 5641 17503 13827 8186 115 137 110 113 196 137 121 Linoleoylcarnitine 4232 1253 1792 1326 874 1881 8001 814 2305 4856 3448 5657 6380 4307 3625 3658 2216 368 1014 584 556 522 600 1004 705 930 1179 1618 465 408 2306 1376 39 34 43 53 34 24 35 18 13 14 14 18 16 9 Lysine 93879 86497 73211 30909 45323 28763 22476 13657 130882 30132 91109 20903 26231 83665 51099 86508 11882 25020 21252 15810 56011 82475 72031 13753 21720 42392 35707 17003 26515 71407 45721 28643 60241 57525 42825 23893 81215 83987 51445 10738 13062 4840 3322 12417 13329 8219 Malonyl-L-carnitine 319293 336111 221414 100824 91610 95501 112742 61428 275859 125218 277474 70860 97623 156243 138184 274436 44524 94942 119454 90494 200078 236543 245212 56024 70131 110876 74617 35896 46702 117072 70146 82151 1146 940 799 433 1249 1964 852 70 89 80 70 93 103 77 Maltotriose 2209 3293 3824 3459 1932 3416 2989 2418 1420 3417 2841 2494 2561 2502 1789 2810 14702 5982 4602 6475 3577 4705 4343 4056 2702 6514 4705 3584 6549 3890 4039 5375 33 23 38 78 119 198 121 231 190 106 95 128 191 211 Mannose 6-phosphate 9716 13790 10474 7080 5793 7233 8567 6629 8582 6180 7268 8906 2550 4834 1498 4502 5596 3644 11642 12659 5127 42222 42518 7515 6617 19831 9546 3315 6603 9532 2166 9961 97 238 476 546 1367 1515 1062 133 258 140 250 213 225 297 Methionine 34435 29375 28033 15193 7864 14257 13998 17547 68313 15065 38298 8284 19133 24306 22801 44624 22487 15747 16496 31416 55710 32942 34664 6192 39005 52916 19157 11577 25962 35499 18884 9189 12374 10592 6955 4046 13166 11975 6403 348 314 131 284 527 332 284 Methioninesulfoxide 25417 16333 13643 7933 6547 4856 5485 7371 26181 4452 35605 3640 5408 14136 15576 14827 2813 4647 5006 6037 15425 18398 14649 2194 4411 13414 6322 3229 5046 11095 3314 2525 10128 10306 6387 2837 11419 14366 8000 124 158 70 42 116 133 94 Methyltestosterone 350 508 236 102 700 1005 1029 108 329 638 1004 97 141 170 874 101 1520 425 801 1298 478 148 131 62 1032 2342 1603 873 7905 941 953 5793 11424 13344 15446 14712 6880 8763 13395 123 79 86 159 68 83 45 myo-Inositol-3-phosphate 7237 11105 7627 3960 3879 4114 4916 3689 7098 3356 5100 5300 1366 3557 873 3335 2711 288 8002 7608 3625 36666 38177 4059 3906 14711 5937 1643 3822 6521 1312 6068 78 230 285 242 1004 1123 621 87 96 58 61 137 165 104 Myristoyl-L-carnitine 52499 54785 18996 129124 32992 155987 501794 41709 37227 256558 75361 784439 874937 38099 120030 64687 262912 117499 171522 43504 13395 14636 14251 68849 74216 31175 63576 384363 133985 16885 188521 254417 2901 3283 4278 5562 2414 2704 4071 3039 2994 2521 2425 2653 2858 2618 N-(3-(Aminomethyl)benzyl)acetamidine 2401 19712 21053 21012 47973 7345 9279 708 2653 546 3453 356 16426 9915 10448 2995 340 10383 5695 932 10520 2100 2874 370 11442 33763 6116 1239 6695 3410 1744 3875 4772 6408 3918 6064 1373 5269 3405 10957 30293 4028 39817 3352 6184 5230 N,N,N-trimethyllysine 172125 208661 179540 76311 169447 79828 66079 34370 239590 73534 500797 53037 76124 161005 174121 174452 55411 94603 86518 97190 226913 229506 225523 43247 71007 257544 163447 103612 158371 366142 136509 228844 32243 28141 19716 10138 35749 45072 21816 1515 2119 1272 743 1860 3097 1423 N,N-Diethyl-2-aminoethanol 1178 1112 1000 736 598 664 763 446 1490 731 1134 656 804 835 755 1528 1249 904 817 1209 1703 2581 1130 298 1378 1895 1200 683 1045 1289 1611 907 779 520 610 465 464 744 351 739 795 532 547 633 572 488 N,N-Dimethylarginine 56731 56109 42878 22458 26056 27637 20356 12824 89708 23818 50007 12739 17357 57744 29151 56611 21328 13883 12556 19062 41954 86732 50953 14382 18946 27866 18284 14231 19573 40887 11599 15188 23837 18684 15233 7612 23503 22419 14566 480 563 428 231 510 692 531 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 6726 7328 4811 2387 2738 2634 983 1794 9965 2421 5503 1037 2582 5842 3301 6698 1533 1921 1062 1032 4502 5951 4262 1218 2942 4095 3621 2035 2384 6145 10426 2743 3313 2728 2179 1737 3942 4055 2759 1092 1092 809 822 1011 1103 973 N.epsilon.-Methyl-L-lysine 14338 15468 12551 6421 9463 7101 6296 3280 16924 6880 17492 3948 3992 21248 7090 14852 3290 3347 3488 4573 11283 23285 16064 3664 4611 9109 6975 3436 4745 17344 6658 5888 9123 7874 5625 3059 9730 10107 6076 1535 1818 543 963 1913 1482 1022 N8-Acetylspermidine 6746 9597 5278 3276 2884 6375 3526 1254 50628 4102 10431 2670 3091 7608 10525 12914 4415 2743 3039 3957 14702 16619 14150 2059 6582 19296 5529 3322 20654 10095 3475 7254 4701 3740 1086 1424 1666 4891 2561 94 128 129 69 140 162 121 N-Acetyl-L-carnosine 506 566 317 116 133 177 116 53 584 132 348 99 135 305 184 370 92 92 122 118 348 606 249 47 178 261 214 143 188 476 303 191 6201 5237 3490 1627 7807 9602 3932 55 44 50 43 65 72 43 Nicotinamide 6008622 5690448 3128404 5008350 4024104 5505339 6307794 3968532 4519482 5926560 5616590 4879842 6283448 1633660 5202062 7349574 6905473 4880264 5457271 6445841 6510412 3662064 3122204 4528484 5785275 4375016 3813356 3228273 3851767 4313536 3740226 3546954 31941 25027 13937 13232 12750 13980 22078 15029 9223 8128 7485 7411 9825 7676 beta-Nicotinamide adenine dinucleotide hydrate 10162 21222 2922 2422 21859 1915 3136 6483 12370 1850 2338 21 5799 7774 6945 3001 3352 375 4960 4577 462 9448 4056 3246 3843 9923 12974 2927 3157 14572 6551 5052 441 2862 3978 4320 4782 6917 1096 220 953 1223 673 791 1214 464 beta-nicotinamide adenine dinucleotide 218479 161650 101522 39706 59202 47335 39651 33320 154151 58706 210359 28947 52580 134983 112239 165678 14061 14867 44467 25318 76845 120955 125787 22923 29266 41862 31622 18952 12383 59138 30586 28183 635 3754 4510 3948 5033 8420 1623 287 1526 1246 1045 1352 2540 591 Nicotinamide riboside 1668 1466 1204 540 360 605 741 362 2440 704 1270 407 737 1568 957 1849 690 267 574 597 2108 2320 2510 339 566 949 568 394 389 914 473 419 100 122 78 39 128 117 66 15 14 14 9 15 14 9 N-Methylisoleucine 694 821 997 311 736 991 410 430 1315 475 791 98 318 3890 521 1242 665 331 524 928 1989 3050 968 737 979 1451 577 509 651 3822 1961 728 368 307 206 153 407 374 216 88 88 78 71 78 84 71 N-Methylvaline 10359 10436 7761 2343 3303 6496 6102 1754 22876 4194 14557 2245 3540 21498 2657 16077 6731 2920 5400 10419 5716 11703 10180 2504 9393 14146 4873 6785 4559 16493 9129 2275 13555 11545 8620 4789 14558 15126 8227 259 138 119 124 196 255 178 Norleucine 10440 10741 11583 5430 5892 6543 6102 4324 22996 7224 14610 4177 6876 12740 11177 16086 6731 6898 6715 10510 18488 28422 19708 4401 9365 18699 11482 6827 13423 14991 9129 8851 33466 29397 22902 14806 37162 36061 23555 259 138 119 123 193 255 182 N-tert-Butoxycarbonyl-b-nornicotryine 5670 11916 3489 3980 3964 1790 2821 863 16735 1941 8066 2540 4074 7138 10708 14544 4208 3235 3517 3474 5807 9469 5843 1740 2910 4819 2953 2110 1741 5384 3154 2902 101 77 71 65 81 99 82 72 99 96 71 92 98 68 N-Tetracosenoyl-4-sphingenine 11315 7117 60434 12082 11703 14077 25222 12720 70074 15786 6560 22776 14039 166440 5726 32146 22251 9474 10349 21011 68512 75796 90019 22105 48317 41587 11566 27308 24335 33788 141017 27496 1502 3604 8087 18164 58814 2073 9799 604 399 2384 3392 20694 398 965 Nudifloramide 11320 6888 2708 6393 7244 3034 23071 1849 3551 9149 8249 8137 13177 1567 14598 14094 24544 4615 3136 11250 4206 3091 2776 9575 12209 14318 16739 17397 23742 10328 2197 14141 169765 127087 134847 83870 124143 166919 116444 774 893 718 739 697 815 708 Octanoylcarnitine 71379 82188 24888 38798 26739 68308 158443 25226 61118 124604 57087 119450 141339 13163 72209 118798 112838 34400 72680 49122 43162 35096 26116 50103 51623 31182 29960 39318 27101 22165 16035 49442 3095 2771 3782 4263 2285 2632 3458 231 262 186 179 393 334 235 Oleoyl-L-carnitine 224073 113948 71080 576264 105651 596457 4405191 332036 86830 1833728 213862 3767914 3362756 106318 282569 157200 1186941 41501 429079 202124 30180 24457 15630 462376 304521 317782 106828 1025534 397357 119590 567091 749505 974 6903 1972 16882 252 599 10778 117 189 250 196 111 127 314 Palatinose 5118 5991 5088 2182 2295 2265 2091 1765 6168 2346 4571 1819 1697 4936 2513 4801 4635 3166 2711 3190 4769 8090 9103 1522 1892 4249 3170 1481 3631 5608 2099 3049 188 362 165 100 208 271 270 136 186 113 96 89 195 144 Palmitoyl sphingomyelin 9966 8860 13977 19977 16358 20662 22186 17885 19789 16364 12413 20002 21110 30494 15062 18622 21024 15380 18422 22536 24127 18161 17965 22450 26990 17654 12192 20266 18368 17906 30089 21119 13494 20519 20431 26218 28977 11579 27546 92 69 184 221 16126 320 81 Palmitoylcarnitine 174566 136146 91107 441013 571872 472946 2998196 207169 132606 1225957 1030218 3786596 4249491 288412 1765136 642017 1250641 267652 441559 166464 118066 53997 30165 321721 280019 545041 1156826 1874275 677109 42261 800822 1158063 1279 1559 2148 11264 552 977 9245 512 572 777 645 595 585 730 Panthenol 1075 8474 765 4296 5079 992 2428 1221 281 6479 2056 1217 9078 2214 3649 948 4686 2917 3038 1667 3020 2804 1195 2248 5592 5411 4640 3744 2819 5211 2388 3331 3503 2490 2674 4527 4378 7762 10187 3896 1531 1571 2227 1614 3317 2508 Pantothenic acid 1682751 1573627 1261033 425578 452379 428413 211495 174733 2214883 433625 1275817 185628 383814 949834 970472 2111313 176114 386270 259892 283986 1418114 1760326 1083645 167478 257523 616797 455360 161493 197514 734137 142559 138118 20536 15183 8899 3173 17701 20622 7934 949 829 801 813 896 957 792 Phenylalanine 54489 62392 50482 28140 25612 36007 31129 27206 152276 39910 53304 25456 35731 55175 62014 92173 47749 31700 40005 52986 111881 121327 84260 21554 47000 72733 46182 32221 54790 69754 36634 32847 92747 76940 64167 38126 95776 92835 63277 832 697 672 757 750 654 628 Phosphocholine 85357 93440 86045 153832 29495 149700 189358 75504 113997 42206 77480 134363 139949 85433 44064 71588 46970 92624 129361 102800 67084 101883 106998 64081 131689 55808 39226 102721 193123 75816 199274 228013 2484 4714 4862 3068 7556 11020 5069 528 795 745 696 1037 1074 681 Pro-Gln 8278 13727 8189 3124 2795 2567 2442 1871 15569 4176 6814 1795 3473 10612 6531 9497 1243 1913 2094 2937 7356 10006 9437 1122 2303 3896 2703 1065 2491 5431 2064 2002 124 84 99 104 114 143 183 104 104 79 83 110 98 99 Proline 5073 4916 8147 5377 5348 4408 5121 5063 7657 3507 6371 3674 4682 9051 5780 10058 6312 4605 4034 11143 11897 8621 6264 3589 13473 15197 10409 6968 12485 14091 10005 6214 21451 20133 16419 12688 21275 23178 17232 210 130 153 119 154 188 161 Propionylcarnitine 1297755 965569 599872 294203 224588 362523 528681 192095 1474068 580394 912737 337448 533014 548644 532197 1549272 303736 289496 452120 435251 945647 1438645 845159 161339 310731 785340 355492 178844 285649 626367 306063 456058 116233 96069 70656 36995 115287 118476 66359 614 485 503 490 531 635 544 Pro-Pro 5107 7592 3370 1589 1411 1629 1425 778 11790 1796 2391 1170 2184 3887 3353 5713 1130 961 1158 1695 4694 6220 7006 803 921 2000 1686 992 1152 4023 812 1126 197 199 163 175 206 231 194 203 205 170 206 226 215 221 Protoporphyrin IX 4441 5076 6502 5658 14202 8000 8862 8600 9172 8081 6893 6297 6687 13836 5706 6195 9408 2032 6303 8327 8025 8107 5568 5548 7842 12140 6527 4985 9779 33381 15271 18066 316 434 375 286 367 628 569 183 156 141 173 157 176 188 Pyroglutamic acid 836879 783706 574458 310760 302702 352037 280685 203277 1098958 393786 650692 290758 349790 648752 413699 745491 241658 324686 312185 294200 608607 954280 746632 176774 316630 472611 354523 202810 214701 448008 196457 208306 101320 87857 70547 34976 74626 84463 51540 1155 1558 2054 688 1429 1979 1028 PyroGlu-Val-Lys 68152 52987 181 11478 130 111 14241 85 80029 142 139 111 21094 50872 38542 49209 7126 98 20513 138 48772 86603 53599 92 75 113 100 90 76 182 98 83 18960 18225 10440 5816 19878 22513 11847 102 132 101 87 105 127 98 Raffinose 1766 2933 2416 902 896 1114 795 666 2193 895 1633 772 623 1652 609 1555 3915 1468 1502 1923 1672 5057 10005 1011 738 3153 1866 961 2254 2559 1786 1994 10 20 21 50 24 139 60 116 200 25 132 274 214 146 Riboflavin 861 1086 506 658 484 638 434 511 2462 940 868 659 761 1515 956 1383 1033 249 396 1221 885 1098 1839 413 790 889 798 470 671 908 554 569 90 63 62 85 152 120 94 32 30 24 32 33 32 31 S-Adenosyl-L-homocysteine 12924 14334 10885 7586 4009 7776 7420 5089 21495 8460 10842 4052 7380 11924 8490 15804 5517 4254 7942 6204 16622 14246 13890 4440 7928 10211 6848 5303 7831 10280 4524 5403 636 581 464 290 611 713 488 43 33 40 29 34 43 39 S-Adenosyl-L-methionine 39696 31822 19570 7245 14523 7681 6389 3609 38125 8965 34522 5423 6910 22730 17090 31146 2918 5295 10390 6474 30043 33956 50460 3298 7839 19740 14876 4207 5512 20847 9364 7666 485 908 861 834 1336 2429 1049 408 645 270 245 706 1086 370 SDMA 56731 55454 42504 22283 26054 27472 20344 12635 89485 23599 50602 12739 17361 58006 29408 56583 21213 13883 12591 19145 42156 86732 50939 14360 18906 27737 18277 14375 19560 41240 11540 15586 23803 18671 15431 7353 23503 22427 14680 478 563 429 231 510 692 531 Serine 5305 2741 3694 1756 1327 1437 1520 1180 3969 1166 3088 869 1568 4246 3207 4876 1474 1410 1526 1763 5309 4892 2530 769 3922 4289 2792 1606 1897 6096 2432 1489 1276 993 793 371 1347 1416 1020 56 48 51 33 36 28 33 Serotonin 9028 8608 8589 7610 8289 5208 6161 9492 7646 6089 7800 6611 7062 5044 10538 8824 5930 8319 8001 5121 9422 17576 5852 4673 3667 8941 6058 4532 5036 6771 16321 4574 44573 43732 45651 32060 36948 48144 39211 8327 6264 5506 5048 6942 7526 7359 S-Lactoylglutathione 9219 4660 1555 1772 795 4217 2496 1013 7444 3378 766 1222 2203 2674 1263 7342 2280 699 2254 2603 7319 9483 11866 2091 7448 4426 2240 1137 2514 2413 1043 1270 17 8 18 61 31 120 54 6 8 5 18 18 16 14 Stachydrine 67497 113163 127007 47866 105544 61788 26304 27956 90849 68504 255422 32862 42596 283602 158099 321755 60720 52713 60112 74838 185910 287942 134078 36223 93656 303834 65166 48795 89579 146759 123851 153733 1990411 1730325 1299508 751509 2145784 2187566 1231944 2896 760 768 906 3634 1261 1711 Stearoyl-L-carnitine 93826 85560 85862 359643 504546 280225 1572959 244814 101289 686378 105731 1670626 1784801 313598 162145 86298 841804 185984 312846 141750 22987 79433 34867 292384 255233 330986 455227 875842 411476 203629 532275 716045 452 2315 4356 5898 186 399 3750 248 254 400 277 158 356 356 Succinic acid 7092 4344 1511 3793 2795 3745 4911 2148 3127 4606 4378 2635 4621 1088 5846 6584 5820 5505 5245 6575 4549 5973 3896 3446 3139 3586 2571 2237 2035 2653 704 2069 27 49 50 64 61 90 63 29 31 41 56 44 37 36 Sucrose 4598 6891 12907 10252 2898 10777 12904 6531 3701 9296 12304 4034 7278 6756 8745 10282 30405 27464 9154 17861 10892 8462 12625 8065 9068 11202 5715 10134 21764 8912 2244 11784 948 897 1069 568 537 504 790 826 452 444 622 369 379 1020 Taurocholic acid 54 70 112 860 123 694 2063 307 362 65 59 1129 54 9119 157 130 31184 52 37 27200 172 170 52 56 51 83 64 28 6088 420 710 108 100 92 98 61 110 111 75 29 21 19 12 27 27 25 Thiamine 11893 17058 15445 7137 6717 8590 10432 6083 32104 11387 13511 5193 8854 14788 9124 19349 9769 4996 8654 12521 24374 23070 12589 5772 11548 11939 11638 6687 10105 15452 7857 7590 84 92 83 107 90 87 101 115 126 95 84 75 84 99 Thiamine monophosphate 21622 24999 19532 5686 7767 6136 6063 4518 32358 7772 17968 4112 5758 17859 8736 18427 2799 2657 5221 5770 17389 25631 20463 3432 4995 8632 7423 2742 4156 11155 3920 4770 290 566 480 487 729 1363 737 113 196 144 121 179 309 197 Thionin 243803 263003 210177 75943 79931 83416 78404 70832 253789 104516 191618 63559 80119 218895 129076 207546 24100 40719 75510 65621 173589 204611 193473 45315 64677 95291 73061 37990 51771 110791 62779 59138 887 2810 4077 2961 4805 7493 4298 520 620 758 570 661 786 615 Threonine 4332 4817 5163 1366 1497 1376 769 3733 5964 1206 3900 3294 1078 5566 1728 4545 3995 5235 1235 1031 4413 6189 2885 2317 1639 2390 1637 4885 962 4540 1762 1113 9954 70 100 3479 11674 13063 6892 56 66 80 94 76 123 85 trehalose 8416 12721 10248 4316 3693 4819 4334 3183 10969 4023 8308 2939 3335 8062 4101 8596 10717 8323 5284 7357 8215 16152 19904 2848 3459 9206 6928 3097 8316 11608 4166 6195 332 362 295 196 285 466 381 284 185 183 136 210 300 268 Tri-2-ethylhexyl trimellitate 171 204 113 328 288 264 442 334 87 439 216 468 393 85 177 158 510 994 238 1268 141 118 89 417 247 217 265 308 877 199 268 626 211 249 407 158 116 205 291 268 137 333 176 116 86 167 Trigonelline 101962 116805 182227 55604 73126 67389 52328 44242 167599 79616 211681 12632 49500 290844 74020 183298 95035 68784 71644 111047 211247 230385 214145 44757 110911 176687 70228 63113 91005 254300 123956 55330 35974 32991 24771 15730 36792 41431 21992 657 321 300 6424 694 1707 540 Trimethylamine-N-oxide 11067 21316 10149 8942 5049 6539 7745 4443 7249 5261 13576 1095 5569 15423 15710 9433 9506 3549 12433 3614 7304 39607 17190 3804 4696 17617 13074 8831 11643 64051 5200 12304 25951 20481 14344 7974 23073 25315 13544 24 17 15 14 35 29 25 Tris(2-butoxyethyl) phosphate 5179 3855 2338 6799 9104 3244 20197 8276 1317 3498 1746 3903 29032 1246 10464 1864 3442 4080 2819 4904 2024 1756 735 5108 2683 3574 3078 5009 5059 19367 27945 7122 2091 2573 3549 6113 570 1579 2321 4659 2523 7618 4537 739 3061 6904 Tryptophan 18176 22873 18433 12746 14987 14922 16772 13993 38144 14919 17486 15385 17225 20531 20028 29419 20047 11017 19330 19346 32876 25494 24166 10639 18480 20673 19723 15573 19812 22652 23605 20671 61038 53261 53610 45026 60158 57297 61592 728 660 669 620 725 703 662 Turanose 2337 2828 1524 773 1777 1156 1097 7240 747 615 10456 559 826 1073 1392 2272 412 1865 914 4482 8285 5077 2214 454 772 2200 1250 984 1869 1703 2014 2929 973 1164 888 637 988 1086 1165 1112 878 544 739 570 779 736 Tyrosine 11122 11569 10434 4727 3946 5728 4368 5249 21515 6151 10333 4956 5746 12631 8745 14014 6569 4450 5125 9833 17800 15050 13158 3560 8150 14512 7376 5553 8417 11018 5860 5240 17058 15802 11724 5919 18911 18033 10602 568 175 121 152 164 1165 233 Uridine 3978 3902 5123 1862 1605 3269 2810 2320 5955 3480 3006 2119 2581 3909 2133 6321 5322 2668 2941 4849 6859 8297 6852 2598 2919 3392 3093 1726 2829 4085 1767 1767 382 320 295 172 184 432 272 79 71 81 75 42 73 67 Uridine 5'-monophosphate 38116 38427 30642 12262 8882 15541 13034 8695 39228 18101 29265 7578 10866 31730 14938 31905 6994 8714 14472 16700 32549 46181 16695 8023 14997 26837 14538 9303 18227 32327 10477 18926 49 79 117 128 154 295 130 86 55 47 48 64 59 56 Uridine-5-diphosphoacetylgalactosamine 4730 5599 1567 2252 12037 1290 1307 2506 7221 1245 647 36 2236 2806 1847 1124 1049 45 4632 1113 66 2990 1901 869 2130 1952 10254 1988 1124 4907 1680 2412 155 1064 2212 2486 2238 4451 2259 62 158 219 244 253 615 227 Uridine-5-diphosphoacetylglucosamine 46478 50706 37830 17658 24286 16919 14689 9847 44212 15001 50947 8018 14129 43208 21022 45127 6480 9951 19434 15282 44082 68332 55171 8800 18833 44046 33580 13430 28749 58622 19051 36355 162 1065 1976 2303 1916 3449 2101 44 139 236 224 181 553 202 Urocanic acid 12048 22168 6288 2787 5668 1884 1734 1368 11155 1550 14990 726 1680 4112 12490 13529 1150 5059 1793 1294 6822 11692 18741 794 1186 9591 11684 6784 2579 11154 1134 1202 22719 14304 5368 2170 16586 31026 114015 541 505 455 450 434 474 449 Val-Ser 1484 1430 1118 592 487 667 504 383 2058 638 930 442 478 1223 707 1700 412 651 822 597 1835 3157 2292 387 655 814 545 378 443 1300 544 488 411 521 337 355 444 484 623 809 264 288 354 418 311 316 Xanthine 8126 9544 7539 5610 3682 6250 7101 4651 16566 5937 7185 4161 6412 5137 8143 12521 10570 7322 6722 7380 14012 12691 9990 3498 6858 10696 9160 5902 8989 9020 3971 6742 296 189 128 73 235 206 453 25 11 14 17 36 23 12 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Identifier HMDBID LipidMAPS KEGGID PubChem CID InChI Key SMILES Species MSI Level ESI mode m/z RT 1_15N2-L-Arginine iSTD 9.24_177.11 [M+H]+ 1 ESI (+) 177.1116 9.24 1_CUDA iSTD 1.20_341.28 22978774 HPTJABJPZMULFH-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O [M+H]+ 1 ESI (+) 341.28 1.2 1_D3-1-Methylnicotinamide iSTD 6.05_140.09 [M+H]+ 1 ESI (+) 140.0895 6.05 1_D3-AC(2:0) iSTD 7.02_207.14 71308983 JATPLOXBFFRHDN-SPMMGKNWSA-N [2H]C([2H])([2H])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-] [M+H]+ 1 ESI (+) 207.1421 7.02 1_D3-Creatine iSTD 7.86_135.09 16213871 MEJYXFHCRXAUIL-NIIDSAIPSA-N [2H]C([2H])([2H])N(CC(=O)O)C(=N)N.O [M+H]+ 1 ESI (+) 135.0948 7.86 1_D3-Creatinine iSTD 4.86_117.08 12205443 DDRJAANPRJIHGJ-FIBGUPNXSA-N [2H]C([2H])([2H])N1CC(=O)N=C1N [M+H]+ 1 ESI (+) 117.0846 4.86 1_D3-DL-Alanine iSTD 7.89_93.07 16213421 QNAYBMKLOCPYGJ-FIBGUPNXSA-N [2H]C([2H])([2H])C(C(=O)O)N [M+H]+ 1 ESI (+) 93.0728 7.89 1_D3-DL-Aspartic acid iSTD 8.99_137.06 46932124 CKLJMWTZIZZHCS-FUDHJZNOSA-N [2H]C([2H])(C(=O)O)C([2H])(C(=O)O)N [M+H]+ 1 ESI (+) 137.0623 8.99 1_D3-DL-Glutamic acid iSTD 8.54_151.08 71309806 WHUUTDBJXJRKMK-UHVFUKFASA-N [2H]C([2H])(CC([2H])(C(=O)O)N)C(=O)O [M+H]+ 1 ESI (+) 151.078 8.54 1_D3-Histamine, N-methyl- iSTD 7.19_129.12 [M+H]+ 1 ESI (+) 129.1202 7.19 1_D3-L-Carnitine iSTD 7.57_165.13 71309656 JXXCENBLGFBQJM-QKBJTWEASA-N [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)O.[Cl-] [M+H]+ 1 ESI (+) 165.1305 7.57 1_D5-L-Glutamine iSTD 8.38_152.11 [M+H]+ 1 ESI (+) 152.107 8.38 1_D9-Betaine iSTD 7.04_127.14 16213877 HOPSCVCBEOCPJZ-KYRNGWDOSA-N [2H]C([2H])([2H])[N+](CC(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].Cl [M+H]+ 1 ESI (+) 127.1425 7.04 1_D9-Butyrobetaine iSTD 7.58_155.17 [M+H]+ 1 ESI (+) 155.1738 7.58 1_D9-Caffeine iSTD 1.27_204.14 13001304 RYYVLZVUVIJVGH-GQALSZNTSA-N [2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])C([2H])([2H])[2H] [M+H]+ 1 ESI (+) 204.1436 1.27 1_D9-Choline iSTD 5.09_113.16 16213539 SGMZJAMFUVOLNK-KYRNGWDOSA-M [2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-] [M+H]+ 1 ESI (+) 113.1632 5.09 1_D9-Crotonobetaine iSTD 7.61_153.16 [M+H]+ 1 ESI (+) 153.1579 7.61 1_D9-TMAO iSTD 5.36_85.13 71752814 UYPYRKYUKCHHIB-GQALSZNTSA-N [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-] [M+H]+ 1 ESI (+) 85.1316 5.36 1_Val-Tyr-Val iSTD 6.67_380.22 7015709 ZNGPROMGGGFOAA-JYJNAYRXSA-N CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+] [M+H]+ 1 ESI (+) 380.2178 6.67 (2R)-3-Hydroxyisovaleroylcarnitine 7.00_262.16 131668011 IGLHHSKNBDXCEY-SECBINFHSA-N CC(C)(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O [M+H]+ 2 ESI (+) 262.1636 7 (3-Carboxypropyl)trimethylammonium 7.55_146.12 HMDB01161 C01181 134 JHPNVNIEXXLNTR-UHFFFAOYSA-O C[N+](C)(C)CCCC(=O)O [M+H]+ 2 ESI (+) 146.1164 7.55 (R)-Butyrylcarnitine 5.52_232.15 HMDB0002013 LMFA07070003 213144 QWYFHHGCZUCMBN-SECBINFHSA-N CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 232.1546 5.52 1,3-Dicyclohexylurea 1.09_225.20 4277 ADFXKUOMJKEIND-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NC2CCCCC2 [M+H]+ 2 ESI (+) 225.1953 1.09 1-Methyladenosine 7.19_282.12 HMDB0003331 C02494 27476 GFYLSDSUCHVORB-IOSLPCCCSA-N CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O [M+H]+ 1 ESI (+) 282.1186 7.19 1-Methylhistamine 7.17_126.10 HMDB00898 C05127 3614 FHQDWPCFSJMNCT-UHFFFAOYSA-N CN1C=C(N=C1)CCN [M+H]+ 2 ESI (+) 126.1013 7.17 1-Methyl-L-histidine 8.97_170.09 352019 BRMWTNUJHUMWMS-UHFFFAOYSA-N CN1C=C(N=C1)CC(C(=O)O)N [M+H]+ 2 ESI (+) 170.0913 8.97 1-Methylnicotinamide 6.05_137.07 HMDB00699 C02918 457 LDHMAVIPBRSVRG-UHFFFAOYSA-O C[N+]1=CC=CC(=C1)C(=O)N [M+H]+ 3 ESI (+) 137.0696 6.05 1-Monostearin 1.06_359.32 LMGL01010003 D01947 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O [M+H]+ 3 ESI (+) 359.3159 1.06 2,2',2''-Nitrilotriethanol 6.45_150.11 HMDB0032538 C06771 7618 GSEJCLTVZPLZKY-UHFFFAOYSA-N C(CO)N(CCO)CCO [M+H]+ 2 ESI (+) 150.1112 6.45 2,2-Bis[hydroxymethyl]-2,2',2''-nitrilotriethanol 6.72_210.13 81462 OWMVSZAMULFTJU-UHFFFAOYSA-N C(CO)N(CCO)C(CO)(CO)CO [M+H]+ 2 ESI (+) 210.1313 6.72 2'-Deoxycytidine 5.85_228.10 HMDB00014 C00881 13711 CKTSBUTUHBMZGZ-SHYZEUOFSA-N C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O [M+H]+ 1 ESI (+) 228.0965 5.85 2-Methylbutyryl-L-carnitine 5.15_246.17 9881339 IHCPDBBYTYJYIL-QVDQXJPCSA-N CCC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 246.1695 5.15 2'-O-Methylcytidine 5.10_258.11 150971 RFCQJGFZUQFYRF-ZOQUXTDFSA-N CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O [M+H]+ 3 ESI (+) 258.107 5.1 2-Palmitoylglycerol 1.07_331.28 HMDB11533 LMGL01010025 123409 BBNYCLAREVXOSG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CO)CO [M+H]+ 3 ESI (+) 331.2821 1.07 3-alpha.-Galactobiose 8.56_365.10 16219440 QIGJYVCQYDKYDW-SDOYDPJRSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O [M+Na]+ 2 ESI (+) 365.1039 8.56 3-Hydroxybutyrylcarnitine 7.38_248.15 HMDB0062735 90659885 UEFRDQSMQXDWTO-YGPZHTELSA-N CC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O [M+H]+ 2 ESI (+) 248.1497 7.38 3-Hydroxyhexadecanoylcarnitine 4.60_416.34 126456228 XKAZIAFZAQAHHG-BPGUCPLFSA-N CCCCCCCCCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O [M+H]+ 2 ESI (+) 416.3353 4.6 3-Hydroxyoleylcarnitine 4.49_442.35 131668118 YBCVTTMMURGSEY-LMLDZDDJSA-N CCCCCCCC/C=CCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O [M+H]+ 2 ESI (+) 442.3509 4.49 3-Methylglutarylcarnitine 5.41_290.16 HMDB00552 128145 HFCPFJNSBPQJDP-UHFFFAOYSA-N CC(CC(=O)[O-])CC(=O)OC(CC(=O)O)C[N+](C)(C)C [M+H]+ 2 ESI (+) 290.1585 5.41 3-Methyl-histidine 9.19_170.09 HMDB00479 C01152 64969 JDHILDINMRGULE-LURJTMIESA-N CN1C=NC=C1C[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 170.0914 9.19 4-Guanidinobutyric acid 7.43_146.09 HMDB03464 C01035 500 TUHVEAJXIMEOSA-UHFFFAOYSA-N C(CC(=O)O)CN=C(N)N [M+H]+ 3 ESI (+) 146.091 7.43 4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- 1.40_134.06 848487 GFWNGVKCDGYFKG-UHFFFAOYSA-N CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2 [M+H]+ 2 ESI (+) 134.0588 1.4 4-Methyl-5-thiazoleethanol 6.65_144.05 HMDB0032985 C04294 1136 BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(SC=N1)CCO [M+H]+ 2 ESI (+) 144.0463 6.65 5.alpha.-Cholest-7-en-3.beta.-ol 1.02_369.35 91746543 AUFYGLINRMYCDP-ONCBLKMLSA-N CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O[Si](C)(C)C)C)C [M+H-H2O]+ 2 ESI (+) 369.3508 1.02 5'-S-Methyl-5'-thioadenosine 2.47_298.10 HMDB01173 C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O [M+H]+ 2 ESI (+) 298.0959 2.47 7-Methyladenine 5.96_150.08 HMDB11614 C02241 71593 HCGHYQLFMPXSDU-UHFFFAOYSA-N CN1C=NC2=C1C(=NC=N2)N [M+H]+ 2 ESI (+) 150.0759 5.96 7-Methylguanine 5.28_166.07 HMDB00897 C02242 135398679 FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(=O)NC(=N2)N [M+H]+ 2 ESI (+) 166.0707 5.28 8-Oxo-2-deoxyadenosine 5.13_268.11 124925 NDWAUKFSFFRGLF-YRZWDFBDSA-N C1[C@@H]([C@H](OC1N2C3=C(C(=NC=N3)N)NC2=O)CO)O [M+H]+ 3 ESI (+) 268.1052 5.13 Acetyl coenzyme A 9.29_810.13 HMDB01206 LMFA07050281 C00024 444493 ZSLZBFCDCINBPY-ZSJPKINUSA-N CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O [M+H]+ 2 ESI (+) 810.1297 9.29 Acetylcarnitine 6.98_204.12 C02571 439756 RDHQFKQIGNGIED-MRVPVSSYSA-O CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C [M]+ 1 ESI (+) 204.1234 6.98 Acetylcholine 3.06_146.12 HMDB00895 C01996 187 OIPILFWXSMYKGL-UHFFFAOYSA-N CC(=O)OCC[N+](C)(C)C [M+H]+ 2 ESI (+) 146.1161 3.06 Adenine 4.62_136.06 HMDB00034 C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N C1=NC2=C(N1)C(=NC=N2)N [M+H]+ 1 ESI (+) 136.061 4.62 Adenosine 4.91_268.10 HMDB00050 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O [M+H]+ 1 ESI (+) 268.1037 4.91 Adenosine 5'-diphosphate 9.88_428.03 HMDB01341 C00008 6022 XTWYTFMLZFPYCI-KQYNXXCUSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O [M+H]+ 2 ESI (+) 428.0345 9.88 Adenosine 5'-diphosphoribose 9.62_560.08 33576 SRNWOUGRCWSEMX-TYASJMOZSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O [M+H]+ 2 ESI (+) 560.0759 9.62 Adenosine 5'-monophosphate 8.79_370.05 HMDB00045 C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O [M+Na]+ 2 ESI (+) 370.0503 8.79 Adenosine-3-monophosphate 8.78_348.07 HMDB03540 C01367 41211 LNQVTSROQXJCDD-KQYNXXCUSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O [M+H]+ 1 ESI (+) 348.0697 8.78 Adenylosuccinic acid 9.39_464.08 HMDB00536 440122 OFBHPPMPBOJXRT-DPXQIYNJSA-N C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O [M+H]+ 2 ESI (+) 464.0791 9.39 Ala-Ala 8.12_161.09 HMDB03459 C00993 5460362 DEFJQIDDEAULHB-QWWZWVQMSA-N C[C@H](C(=O)N[C@H](C)C(=O)O)N [M+H]+ 3 ESI (+) 161.0912 8.12 Ala-Gln 8.82_218.11 123935 HJCMDXDYPOUFDY-WHFBIAKZSA-N C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N [M+H]+ 2 ESI (+) 218.1119 8.82 Ala-Thr 8.47_191.10 6427004 BUQICHWNXBIBOG-LMVFSUKVSA-N C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O [M+H]+ 2 ESI (+) 191.1012 8.47 alpha-Methylhistidine 8.76_170.09 4396761 HRRYYCWYCMJNGA-UHFFFAOYSA-N CC(CC1=CN=CN1)(C(=O)O)N [M+H]+ 1 ESI (+) 170.0913 8.76 Anserine 9.28_241.13 HMDB00194 C01262 112072 MYYIAHXIVFADCU-QMMMGPOBSA-N CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN [M+H]+ 1 ESI (+) 241.1292 9.28 Arabinofuranosyluracil 5'-monophosphate 8.89_369.00 18817 DJJCXFVJDGTHFX-CCXZUQQUSA-N C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O [M-H+2Na]+ 2 ESI (+) 369.0049 8.89 Arginine 9.23_175.12 HMDB00517 C00062 6322 ODKSFYDXXFIFQN-BYPYZUCNSA-N C(C[C@@H](C(=O)O)N)CN=C(N)N [M+H]+ 1 ESI (+) 175.1187 9.23 Aspartic acid 8.99_134.04 HMDB00191 C00049 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N C([C@@H](C(=O)O)N)C(=O)O [M+H]+ 1 ESI (+) 134.0436 8.99 Benzyldimethylstearylammonium 1.52_360.36 31205 FWLORMQUOWCQPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 [M+H]+ 2 ESI (+) 360.3607 1.52 Betaine 7.03_118.09 HMDB00043 C00719 247 KWIUHFFTVRNATP-UHFFFAOYSA-N C[N+](C)(C)CC(=O)[O-] [M+H]+ 1 ESI (+) 118.0864 7.03 Carnitine 7.57_162.11 HMDB0000062 C00318 10917 PHIQHXFUZVPYII-ZCFIWIBFSA-N C[N+](C)(C)C[C@@H](CC(=O)[O-])O [M+H]+ 1 ESI (+) 162.1126 7.57 Carnosine 9.32_227.11_9.32_210.09 HMDB00033 C00386 439224 CQOVPNPJLQNMDC-ZETCQYMHSA-N C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN [M+H]+_[M+H-NH3]+ 1 ESI (+) 227.1135_210.0865 9.32 Choline 5.10_104.11 HMDB00097 C00114 305 OEYIOHPDSNJKLS-UHFFFAOYSA-N C[N+](C)(C)CCO [Cat]+ 2 ESI (+) 104.107 5.1 Citrulline 8.61_176.10_8.61_159.08 HMDB00904 C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N C(C[C@@H](C(=O)O)N)CNC(=O)N [M+H]+_[M+H-NH3]+ 1 ESI (+) 176.1023_159.0756 8.61 Cocamidopropyl Betaine 4.75_343.29 20280 MRUAUOIMASANKQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] [M+H]+ 2 ESI (+) 343.2935 4.75 Corticosterone 1.24_347.22 HMDB01547 LMST02030186 C02140 5753 OMFXVFTZEKFJBZ-HJTSIMOOSA-N C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O [M+H]+ 3 ESI (+) 347.2197 1.24 Creatine 7.86_132.08 HMDB00064 C00300 586 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(=O)O)C(=N)N [M+H]+ 2 ESI (+) 132.0767 7.86 Creatinine 4.85_114.07 HMDB00562 C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)N=C1N [M+H]+ 1 ESI (+) 114.0663 4.85 Cytidine 6.73_266.07_6.73_244.09 HMDB00089 C00475 6175 UHDGCWIWMRVCDJ-XVFCMESISA-N C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O [M+H]+_[M+Na]+_[2M+H]+ 1 ESI (+) 266.0736_244.0918 6.73 Cytidine 5'-diphosphate ethanolamine 9.66_447.07 HMDB01564 C00570 123727 WVIMUEUQJFPNDK-PEBGCTIMSA-N C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O [M+H]+ 2 ESI (+) 447.0651 9.66 Cytidine 5'-diphosphocholine 9.61_511.09_9.61_489.11 HMDB01413 C00307 13804 RZZPDXZPRHQOCG-OJAKKHQRSA-N C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O [M+H]+_[M+Na]+ 2 ESI (+) 511.0936_489.1129 9.61 Decanoyl-L-carnitine 3.97_316.25 HMDB0062631 LMFA07070006 C03299 11953821 LZOSYCMHQXPBFU-OAHLLOKOSA-N CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 316.2468 3.97 Ethylhexadecyldimethylammonium 1.53_298.35 31281 VCAVAURZPNANDQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+](C)(C)CC [M+H]+ 2 ESI (+) 298.3453 1.53 Flavin-adenine-dinucleotide 9.36_786.16 HMDB01248 C00016 643975 VWWQXMAJTJZDQX-UYBVJOGSSA-N CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O [M+H]+ 1 ESI (+) 786.1622 9.36 Flavine mononucleotide 8.44_457.11 HMDB01520 C00061 643976 FVTCRASFADXXNN-SCRDCRAPSA-N CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O [M+H]+ 2 ESI (+) 457.1096 8.44 Fructose 7.61_203.05 HMDB0062538 C10906 5984 BJHIKXHVCXFQLS-UYFOZJQFSA-N C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O [M+Na]+ 3 ESI (+) 203.0511 7.61 Galacto-N-biose 8.23_406.13 C07278 441248 HMQPEDMEOBLSQB-UITYFYQISA-N CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O [M+Na]+ 2 ESI (+) 406.1294 8.23 gamma-Glutamylleucine 7.77_261.14 HMDB0011171 151023 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N [M+H]+ 3 ESI (+) 261.1437 7.77 Glucose 1-phosphate 9.46_283.02 HMDB01586 439165 HXXFSFRBOHSIMQ-GASJEMHNSA-N C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O [M+H]+ 2 ESI (+) 283.0176 9.46 Glutamic acid 8.55_148.06 HMDB00148 C00025 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N C(CC(=O)O)[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 148.0599 8.55 Glutamine 8.33_147.07 C00303 738 ZDXPYRJPNDTMRX-UHFFFAOYSA-N C(CC(=O)N)C(C(=O)O)N [M+H]+ 3 ESI (+) 147.0747 8.33 Glutathione (oxidized) 9.93_613.16 C00127 65359 YPZRWBKMTBYPTK-BJDJZHNGSA-N C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 613.1575 9.93 Glutathione (reduced) 8.83_308.09 HMDB00125 C00051 124886 RWSXRVCMGQZWBV-WDSKDSINSA-N C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 308.0896 8.83 Guanine 6.28_152.06 HMDB00132 C00242 135398634 UYTPUPDQBNUYGX-UHFFFAOYSA-N C1=NC2=C(N1)C(=O)NC(=N2)N [M+H]+ 3 ESI (+) 152.0553 6.28 Guanosine 6.99_284.10 HMDB00133 C00387 135398635 NYHBQMYGNKIUIF-UUOKFMHZSA-N C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N [M+H]+ 1 ESI (+) 284.0972 6.99 Guanosine 5'-monophosphate 9.38_364.06_9.35_386.05 HMDB01397 C00144 135398631 RQFCJASXJCIDSX-UUOKFMHZSA-N C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N [M+H]+_[M+Na]+ 2 ESI (+) 364.0623_386.0451 9.37 Hexanoyl-L-carnitine 4.81_260.19 HMDB00756 LMFA07070001 3246938 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 260.1855 4.81 His-Gly 9.31_213.10 101179 LYCVKHSJGDMDLM-LURJTMIESA-N C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)O)N [M+H]+ 2 ESI (+) 213.0968 9.31 Histamine 8.10_112.09_8.10_95.06 HMDB00870 C00388 774 NTYJJOPFIAHURM-UHFFFAOYSA-N C1=C(NC=N1)CCN [M+H]+_[M+H-NH3]+ 2 ESI (+) 112.086_95.0595 8.1 Histidine 9.16_156.08 HMDB00177 C00135 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N C1=C(NC=N1)C[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 156.0759 9.16 His-Val 8.47_255.14 7021870 VLDVBZICYBVQHB-IUCAKERBSA-N CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+] [M+H]+ 2 ESI (+) 255.1436 8.47 Hypoxanthine 4.88_137.05 HMDB00157 C00262 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N C1=NC2=C(N1)C(=O)N=CN2 [M+H]+ 1 ESI (+) 137.0455 4.88 Inosine 6.13_269.09 HMDB00195 C00294 135398641 UGQMRVRMYYASKQ-KQYNXXCUSA-N C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O [M+H]+ 1 ESI (+) 269.0883 6.13 Inosine 5'-monophosphate 9.08_349.05 HMDB00175 C00130 135398640 GRSZFWQUAKGDAV-KQYNXXCUSA-N C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O [M+H]+ 2 ESI (+) 349.0538 9.08 Isoleucine 6.99_132.10 HMDB00172 LMFA01100047 C00407 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N CC[C@H](C)[C@@H](C(=O)O)N [M+H]+ 3 ESI (+) 132.1007 6.99 Isomaltose 7.77_365.10 HMDB02923 C00252 439193 DLRVVLDZNNYCBX-RTPHMHGBSA-N C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O [M+H]+ 2 ESI (+) 365.1032 7.77 L-Arachidonoylcarnitine 2.71_448.34 136212424 RBFQHRALHSUPIA-JTPUQHSZSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 448.3396 2.71 Lauric acid diethanolamide 1.21_288.25 HMDB0032358 LMFA08040058 8430 AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO [M+H]+ 2 ESI (+) 288.2518 1.21 L-Cysteine-glutathione disulfide 9.87_427.09 4247235 BNRXZEPOHPEEAS-UHFFFAOYSA-N C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N [M+H]+ 2 ESI (+) 427.0928 9.87 Leu-Leu 5.88_245.18 76807 LCPYQJIKPJDLLB-UWVGGRQHSA-N CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N [M+H]+ 2 ESI (+) 245.1844 5.88 Linoleoylcarnitine 12.48_424.34 HMDB06469 LMFA07070009 6450015 MJLXQSQYKZWZCB-DQFWFXSYSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 424.3399 12.48 Lysine 9.31_147.11_9.31_130.09 HMDB00182 C00047 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N C(CCN)C[C@@H](C(=O)O)N [M+H]+_[M+H-NH3]+ 1 ESI (+) 147.1115_130.0851 9.31 Malonyl-L-carnitine 8.37_248.11 HMDB0062592 91825606 ZGNBLKBZJBJFDG-SSDOTTSWSA-N C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O [M+H]+ 2 ESI (+) 248.1125 8.37 Maltotriose 9.38_527.16 92146 RXVWSYJTUUKTEA-CGQAXDJHSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O [M+Na]+ 2 ESI (+) 527.1556 9.38 Mannose 6-phosphate 9.57_283.02_9.57_243.03 C00275 65127 NBSCHQHZLSJFNQ-QTVWNMPRSA-N C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O [M+Na]+_[M+H-H2O]+ 2 ESI (+) 283.0175_243.0253 9.57 Methionine 7.20_150.06_7.20_133.03 HMDB00696 C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@@H](C(=O)O)N [M+H]+_[M+H-NH3]+ 3 ESI (+) 150.0571_133.0305 7.2 Methioninesulfoxide 8.33_166.05 C02989 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 166.0517 8.33 Methyltestosterone 1.10_303.23 HMDB0015655 LMST02020029 C07198 6010 GCKMFJBGXUYNAG-HLXURNFRSA-N C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C [M+H]+ 3 ESI (+) 303.2304 1.1 myo-Inositol-3-phosphate 9.56_261.04 C01177 107737 INAPMGSXUVUWAF-GCVPSNMTSA-N [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O [M+H]+ 2 ESI (+) 261.036 9.56 Myristoyl-L-carnitine 3.15_372.31 HMDB05066 LMFA07070107 53477791 PSHXNVGSVNEJBD-LJQANCHMSA-N CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 372.3095 3.15 N-(3-(Aminomethyl)benzyl)acetamidine 3.28_178.13 1433 RODUKNYOEVZQPR-UHFFFAOYSA-N CC(=NCC1=CC(=CC=C1)CN)N [M+H]+ 2 ESI (+) 178.1326 3.28 N,N,N-trimethyllysine 9.06_189.16 159659 MXNRLFUSFKVQSK-UHFFFAOYSA-N C[N+](C)(C)CCCCC(C(=O)[O-])N [M+H]+ 2 ESI (+) 189.1592 9.06 N,N-Diethyl-2-aminoethanol 4.76_118.12 HMDB0033971 7497 BFSVOASYOCHEOV-UHFFFAOYSA-N CCN(CC)CCO [M+H]+ 2 ESI (+) 118.1212 4.76 N,N-Dimethylarginine 8.74_203.15 17801140 NWGZOALPWZDXNG-UHFFFAOYSA-N CN(C)C(CCCN=C(N)N)C(=O)O [M+H]+ 3 ESI (+) 203.1492 8.74 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 9.32_110.07 87308 AYMLQYFMYHISQO-QMMMGPOBSA-N CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)O [M+H]+ 2 ESI (+) 110.0701 9.32 N.epsilon.-Methyl-L-lysine 9.08_161.13 541646 PQNASZJZHFPQLE-UHFFFAOYSA-N CNCCCCC(C(=O)O)N [M+H]+ 2 ESI (+) 161.127 9.08 N8-Acetylspermidine 8.67_188.17 HMDB02189 C01029 123689 FONIWJIDLJEJTL-UHFFFAOYSA-N CC(=O)NCCCCNCCCN [M+H]+ 1 ESI (+) 188.1744 8.67 N-Acetyl-L-carnosine 8.17_269.12 9903482 BKAYIFDRRZZKNF-VIFPVBQESA-N CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O [M+H]+ 2 ESI (+) 269.1231 8.17 Nicotinamide 1.63_123.06 HMDB01406 C00153 936 DFPAKSUCGFBDDF-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)N [M+H]+ 2 ESI (+) 123.055 1.63 beta-Nicotinamide adenine dinucleotide hydrate 9.37_664.11 25162925 BAWFJGJZGIEFAR-DQQFMEOOSA-N C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N [M+H]+ 2 ESI (+) 664.1132 9.37 beta-nicotinamide adenine dinucleotide 9.57_664.11 127255362 BAWFJGJZGIEFAR-OWXIGJDBSA-N C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N [M+H]+ 2 ESI (+) 664.1121 9.57 Nicotinamide riboside 7.24_255.10 HMDB00855 C03150 439924 JLEBZPBDRKPWTD-TURQNECASA-O C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N [M+H]+ 2 ESI (+) 255.0958 7.24 N-Methylisoleucine 6.28_146.12 560437 KSPIYJQBLVDRRI-UHFFFAOYSA-N CCC(C)C(C(=O)O)NC [M+H]+ 3 ESI (+) 146.1161 6.28 N-Methylvaline 6.88_132.10 4378 AKCRVYNORCOYQT-UHFFFAOYSA-N CC(C)C(C(=O)O)NC [M+H]+ 3 ESI (+) 132.1002 6.88 Norleucine 6.79_132.10 HMDB01645 LMFA01100042 C01933 21236 LRQKBLKVPFOOQJ-YFKPBYRVSA-N CCCC[C@@H](C(=O)O)N [M+H]+ 3 ESI (+) 132.1008 6.79 N-tert-Butoxycarbonyl-b-nornicotryine 7.38_189.07 4076426 GAZXWECQNOAQME-UHFFFAOYSA-N CC(C)(C)OC(=O)N1C=CC=C1C2=CN=CC=C2 [M+H]+ 2 ESI (+) 189.0744 7.38 N-Tetracosenoyl-4-sphingenine 1.03_648.63 HMDB0004953 LMSP02010009 5283568 VJSBNBBOSZJDKB-KPEYJIHVSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O [M+H]+ 2 ESI (+) 648.6264 1.03 Nudifloramide 2.18_153.06 HMDB04193 C05842 69698 JLQSXXWTCJPCBC-UHFFFAOYSA-N CN1C=C(C=CC1=O)C(=O)N [M+H]+ 2 ESI (+) 153.0646 2.18 Octanoylcarnitine 4.40_288.22 HMDB00791 LMFA07070002 C02838 11953814 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 288.2156 4.4 Oleoyl-L-carnitine 2.78_426.36 HMDB0005065 46907933 IPOLTUVFXFHAHI-WHIOSMTNSA-N CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 426.3561 2.78 Palatinose 8.57_360.15 83686 RJPPRBMGVWEZRR-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O [M+NH4]+ 2 ESI (+) 360.1484 8.57 Palmitoyl sphingomyelin 4.95_725.55 HMDB0061712 LMSP03010003 9939941 RWKUXQNLWDTSLO-GWQJGLRPSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O [M+Na]+ 2 ESI (+) 725.5537 4.95 Palmitoylcarnitine 2.91_400.34 LMFA07070098 461 XOMRRQXKHMYMOC-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 400.3407 2.91 Panthenol 1.82_206.14 LMFA08020198 C05944 131204 SNPLKNRPJHDVJA-ZETCQYMHSA-N CC(C)(CO)[C@H](C(=O)NCCCO)O [M+NH4]+ 2 ESI (+) 206.137 1.82 Pantothenic acid 3.65_220.12 HMDB0000210 C00864 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O [M+H]+ 1 ESI (+) 220.1175 3.65 Phenylalanine 6.65_166.09 C02057 994 COLNVLDHVKWLRT-UHFFFAOYSA-N C1=CC=C(C=C1)CC(C(=O)O)N [M+H]+ 1 ESI (+) 166.0858 6.65 Phosphocholine 9.12_184.07 135437 YHHSONZFOIEMCP-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)(O)[O-] [M+H]+ 3 ESI (+) 184.0722 9.12 Pro-Gln 8.45_244.13 7408109 SHAQGFGGJSLLHE-BQBZGAKWSA-N C1C[C@H]([NH2+]C1)C(=O)N[C@@H](CCC(=O)N)C(=O)[O-] [M+H]+ 2 ESI (+) 244.128 8.45 Proline 7.54_116.07 HMDB00162 C00148 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N C1C[C@H](NC1)C(=O)O [M+H]+ 3 ESI (+) 116.0691 7.54 Propionylcarnitine 6.16_218.14 HMDB00824 LMFA07070105 C03017 107738 UFAHZIUFPNSHSL-UHFFFAOYSA-N CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C [M+H]+ 1 ESI (+) 218.1387 6.16 Pro-Pro 7.70_213.12 11622593 RWCOTTLHDJWHRS-YUMQZZPRSA-N C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O [M+H]+ 2 ESI (+) 213.1219 7.7 Protoporphyrin IX 1.45_563.26 4971 OXTIQTUKEUGAPP-UJJXFSCMSA-N CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C [M+H]+ 2 ESI (+) 563.2621 1.45 Pyroglutamic acid 8.37_130.05 C02237 439685 ODHCTXKNWHHXJC-GSVOUGTGSA-N C1CC(=O)N[C@H]1C(=O)O [M+H]+ 2 ESI (+) 130.0497 8.37 PyroGlu-Val-Lys 7.88_357.21 91746335 GZICIGMUSACQTO-UHFFFAOYSA-N CC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCC(=O)N1 [M+H]+ 2 ESI (+) 357.2115 7.88 Raffinose 9.38_505.17 C00492 439242 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O [M+H]+ 3 ESI (+) 505.1737 9.38 Riboflavin 5.90_377.14 HMDB00244 C00255 493570 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O [M+H]+ 1 ESI (+) 377.1433 5.9 S-Adenosyl-L-homocysteine 8.54_385.13 HMDB00939 C00021 439155 ZJUKTBDSGOFHSH-WFMPWKQPSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O [M+H]+ 2 ESI (+) 385.127 8.54 S-Adenosyl-L-methionine 9.50_399.14 C00019 34755 MEFKEPWMEQBLKI-AIRLBKTGSA-N C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O [M+H]+ 2 ESI (+) 399.1428 9.5 SDMA 8.68_203.15 HMDB03334 169148 HVPFXCBJHIIJGS-LURJTMIESA-N CNC(=NC)NCCC[C@@H](C(=O)O)N [M+H]+ 1 ESI (+) 203.1491 8.68 Serine 8.45_106.05 HMDB00187 C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C([C@@H](C(=O)O)N)O [M+H]+ 1 ESI (+) 106.0485 8.45 Serotonin 1.54_177.11 HMDB00259 C00780 5202 QZAYGJVTTNCVMB-UHFFFAOYSA-N C1=CC2=C(C=C1O)C(=CN2)CCN [M+H]+ 3 ESI (+) 177.1101 1.54 S-Lactoylglutathione 8.71_380.11 119450 VDYDCVUWILIYQF-ALKRTJFJSA-N CC(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O [M+H]+ 2 ESI (+) 380.11 8.71 Stachydrine 6.89_144.10 554 CMUNUTVVOOHQPW-UHFFFAOYSA-N C[N+]1(CCCC1C(=O)[O-])C [M+H]+ 2 ESI (+) 144.1015 6.89 Stearoyl-L-carnitine 2.69_428.37 HMDB0000848 LMFA07070008 52922056 FNPHNLNTJNMAEE-HSZRJFAPSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C [M+H]+ 2 ESI (+) 428.3711 2.69 Succinic acid 4.62_119.03 HMDB00254 LMFA01170043 C00042 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N C(CC(=O)O)C(=O)O [M+H]+ 3 ESI (+) 119.0339 4.62 Sucrose 8.67_365.10 HMDB00258 C00089 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O [M+Na]+ 3 ESI (+) 365.1042 8.67 Taurocholic acid 6.01_516.30 HMDB0000036 LMST05040001 6675 WBWWGRHZICKQGZ-HZAMXZRMSA-N C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C [M+H]+ 1 ESI (+) 516.2963 6.01 Thiamine 6.65_265.11 HMDB00235 C00378 1130 JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO [M+H]+ 2 ESI (+) 265.1111 6.65 Thiamine monophosphate 9.39_345.08 HMDB02666 3382778 HZSAJDVWZRBGIF-UHFFFAOYSA-N CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-] [M+H]+ 2 ESI (+) 345.0759 9.39 Thionin 9.04_137.05 462371 SHHZUHVSERGLNW-UHFFFAOYSA-O C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2 [M+H]+ 2 ESI (+) 137.0455 9.04 Threonine 8.15_120.06 HMDB04041 C05519 99289 AYFVYJQAPQTCCC-HRFVKAFMSA-N C[C@@H]([C@@H](C(=O)O)N)O [M+H]+ 3 ESI (+) 120.064 8.15 trehalose 8.68_360.15 10871590 HDTRYLNUVZCQOY-BTLHAWITSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O [M+NH4]+ 2 ESI (+) 360.1486 8.68 Tri-2-ethylhexyl trimellitate 0.95_547.40 18725 KRADHMIOFJQKEZ-UHFFFAOYSA-N CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC [M+H]+ 2 ESI (+) 547.3962 0.95 Trigonelline 7.25_138.05 HMDB00875 C01004 5570 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C(=O)[O-] [M+H]+ 2 ESI (+) 138.0542 7.25 Trimethylamine-N-oxide 5.40_76.08 HMDB00925 C01104 1145 UYPYRKYUKCHHIB-UHFFFAOYSA-N C[N+](C)(C)[O-] [M+H]+ 1 ESI (+) 76.0751 5.4 Tris(2-butoxyethyl) phosphate 1.00_399.25 C14446 6540 WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC [M+H]+ 2 ESI (+) 399.248 1 Tryptophan 6.61_205.10_6.61_188.07 HMDB00929 C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N [M+H]+_[M+H-NH3]+ 1 ESI (+) 205.0957_188.0697 6.61 Turanose 8.25_360.15 HMDB11740 C19636 5460935 RULSWEULPANCDV-PIXUTMIVSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O [M+NH4]+ 2 ESI (+) 360.1481 8.25 Tyrosine 7.45_182.08_7.45_165.05 HMDB00158 C00082 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C1=CC(=CC=C1C[C@@H](C(=O)O)N)O [M+H]+_[M+H-NH3]+ 1 ESI (+) 182.0798_165.0531 7.45 Uridine 4.91_245.08 HMDB00296 C00299 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O [M+H]+ 3 ESI (+) 245.0751 4.91 Uridine 5'-monophosphate 8.89_325.04 HMDB00288 C00105 6030 DJJCXFVJDGTHFX-XVFCMESISA-N C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O [M+H]+ 2 ESI (+) 325.0421 8.89 Uridine-5-diphosphoacetylgalactosamine 9.56_608.09 HMDB0060522 23700 LFTYTUAZOPRMMI-NESSUJCYSA-N CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O [M+H]+ 2 ESI (+) 608.0858 9.56 Uridine-5-diphosphoacetylglucosamine 9.68_608.09 643981 LFTYTUAZOPRMMI-MPIASZHXSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O [M+H]+ 1 ESI (+) 608.0867 9.68 Urocanic acid 3.79_139.05 HMDB00301 C00785 736715 LOIYMIARKYCTBW-OWOJBTEDSA-N C1=C(NC=N1)/C=C/C(=O)O [M+H]+ 3 ESI (+) 139.0491 3.79 Val-Ser 8.15_205.12 6992639 STTYIMSDIYISRG-WDSKDSINSA-N CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])[NH3+] [M+H]+ 2 ESI (+) 205.1169 8.15 Xanthine 5.47_153.04 HMDB00292 C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N C1=NC2=C(N1)C(=O)NC(=O)N2 [M+H]+ 2 ESI (+) 153.0394 5.47 METABOLITES_END #END