#METABOLOMICS WORKBENCH araskind_20170619_134414 DATATRACK_ID:1027 STUDY_ID:ST000724 ANALYSIS_ID:AN001135 PROJECT_ID:PR000521 VERSION 1 CREATED_ON July 2, 2017, 9:59 pm #PROJECT PR:PROJECT_TITLE Age related changes in metabolomics in red squirrels PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pilot analyses for age-related changes in physiology in wild North American red PR:PROJECT_SUMMARY squirrels PR:INSTITUTE University of Michigan PR:DEPARTMENT Psychology PR:LABORATORY Dantzer Lab PR:LAST_NAME Dantzer PR:FIRST_NAME Ben PR:ADDRESS Ann Arbor, MI PR:EMAIL dantzer@umich.edu PR:PHONE 734-615-2352 #STUDY ST:STUDY_TITLE Red squirrels age related changes ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Metabolomics has recently been used to document age-related changes in key ST:STUDY_SUMMARY metabolic pathways in laboratory animals and as a biomarker to predict age. We ST:STUDY_SUMMARY study the ecology, evolution, behavior, and physiology of wild North American ST:STUDY_SUMMARY red squirrels where we are able to follow individual squirrels across their ST:STUDY_SUMMARY lifetime from birth until death. We are beginning to document aging in this ST:STUDY_SUMMARY natural population and are interested in understanding whether there is a ST:STUDY_SUMMARY signature of aging using metabolomics. We collected plasma samples from the ST:STUDY_SUMMARY oldest female and male squirrels in our study population and also from an ST:STUDY_SUMMARY equivalent number of younger squirrels. We will use an untargeted approach to ST:STUDY_SUMMARY provide an assessment of what metabolites differ among very old and young ST:STUDY_SUMMARY squirrels. The aim of these analyses is to allow us to identify if the same ST:STUDY_SUMMARY metabolites that have been identified as biomarkers of advanced age from ST:STUDY_SUMMARY laboratory mice are also biomarkers of advanced age in red squirrels. After we ST:STUDY_SUMMARY complete these untargeted analyses, we aim to develop a metabolomics panel for ST:STUDY_SUMMARY this species so that we can use a more targeted approach to assess how the ST:STUDY_SUMMARY metabolic profiles of specific pathways (glucose/fatty acid metabolism, redox ST:STUDY_SUMMARY homeostasis) change with age in offspring exposed to increased perinatal stress ST:STUDY_SUMMARY in our study species. 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 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 33 ST:STUDY_COMMENTS Metabolomics has recently been used to document age-related changes in key ST:STUDY_COMMENTS metabolic pathways in laboratory animals and as a biomarker to predict age. We ST:STUDY_COMMENTS study the ecology, evolution, behavior, and physiology of wild North American ST:STUDY_COMMENTS red squirrels where we are able to follow individual squirrels across their ST:STUDY_COMMENTS lifetime from birth until death. We are beginning to document aging in this ST:STUDY_COMMENTS natural population and are interested in understanding whether there is a ST:STUDY_COMMENTS signature of aging using metabolomics. #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Tamiasciurus hudsonicus SU:TAXONOMY_ID 10009 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0016383 S00026234 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016384 S00026235 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016385 S00026236 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016386 S00026237 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016387 S00026238 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016388 S00026239 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016389 S00026240 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016390 S00026241 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016391 S00026242 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016392 S00026243 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016393 S00026244 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016394 S00026245 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016395 S00026246 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016396 S00026247 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016397 S00026248 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016398 S00026249 Age Category:Old | Sex of individual:Young Study Site=Female SUBJECT_SAMPLE_FACTORS SU0016399 S00026250 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016400 S00026251 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016401 S00026252 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016402 S00026253 Age Category:Unknown | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016403 S00026254 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016404 S00026255 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016405 S00026256 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016406 S00026257 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016407 S00026258 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016408 S00026259 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016409 S00026260 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016410 S00026261 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016411 S00026262 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016412 S00026263 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016413 S00026264 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016414 S00026265 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016415 S00026266 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00026234 S00026235 S00026236 S00026237 S00026238 S00026239 S00026240 S00026241 S00026242 S00026243 S00026244 S00026245 S00026246 S00026247 S00026248 S00026249 S00026250 S00026251 S00026252 S00026253 S00026254 S00026255 S00026256 S00026257 S00026258 S00026259 S00026260 S00026261 S00026262 S00026263 S00026264 S00026265 S00026266 Factors Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Young Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Unknown | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female 1-METHYLADENOSINE (M+H)+ 13589 15769 14716 14010 13038 26197 19924 9355 6020 7673 6184 5148 6677 5515 10805 5838 6203 8418 8913 9522 14641 8856 7960 11734 6595 9205 7066 13841 14577 1-METHYLNICOTINAMIDE M+ 5369 2737 1636 1665 5898 5914 4378 3702 5591 7219 2202 7066 3149 5236 6269 5412 2942 5355 2395 2800 4369 2992 3875 6445 5331 2355 2566 1-METHYLXANTHINE (M+H)+ 2835945 3207540 3382648 4009620 3914019 3746317 3722345 3972565 1661703 2173340 2524484 1856986 1282910 1032903 1656556 1575701 2380772 1905696 2574053 2205591 2051567 1694276 3340935 2778358 2855461 1936218 2088450 3349883 3947401 2091981 3180165 2042876 1-METHYLXANTHINE (M+NA)+ 53503 20713 28312 17256 31985 26358 29622 24343 48630 39590 26229 43715 52799 27246 42312 1-PHENYLETHANOL (M+H)+[-H2O] 4432 3296 10940 10-HYDROXYDECANOIC ACID (M+NA)+ 4647 6378 15044 11-DEOXYCORTICOSTERONE (M+NA)+ 17592 2568 16:0 LYSO PC (M+H)+ 27500000 31400000 28800000 27200000 31000000 23900000 26300000 23200000 34100000 32500000 32800000 36900000 32100000 16300000 32100000 24600000 33200000 8980481 39300000 33200000 28600000 34600000 33900000 33000000 30700000 35000000 33900000 29300000 30900000 32000000 28600000 28500000 29800000 16:0 LYSO PC (M+NA)+ 552491 749598 767757 542475 826395 472263 488596 2744746 2087386 3178150 735038 3791152 1978836 2095169 2239434 3499335 677566 2256022 940457 2766410 3561811 3537679 3991408 1869080 2650170 1473299 2898317 3376453 3154925 3045508 3283412 564212 922815 16:0-18:0 PC (M+H)+ 791879 344893 605218 382262 239588 234512 787067 477749 991763 958004 999334 1156435 700061 500209 829673 579063 1208377 261719 1081609 980661 651251 994736 1226670 670005 787089 1067963 1040519 1046763 864459 903954 702630 1113919 1491673 16:0-18:0 PC (M+NA)+ 256958 144539 208405 167808 157262 149532 276992 206534 333579 349479 408065 262395 194813 288877 275971 403462 36955 95124 70042 233927 362848 326547 317600 348692 409885 386710 266197 337959 674582 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 24260 17BETA-HYDROXYANDROSTAN-3-ONE (M+NA)+ 1643 1096 1348 1557 1344 18:0 LYSO-PE (2M+H)+ 18994 17991 10783 18:0 LYSO-PE (2M+NA)+ 16253 8032 7176 16045 14211 5265 18:0 LYSO-PE (M+H)+ 343847 333641 282491 357196 388546 305542 410926 287029 402461 213155 425681 368962 373822 214898 376752 410266 502501 80004 461646 208583 322713 451047 416266 319563 88204 459807 332633 471340 126304 136592 177361 429741 42297 18:0 LYSO-PE (M+NA)+ 45199 40087 32545 44996 39256 54757 58218 48888 75194 32786 78863 67595 69585 47079 28381 73062 72065 18534 80194 23320 55388 79158 75200 52724 9261 75721 43266 79171 20106 33879 22989 63299 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (M+NA)+ 7388 2485 7111 6351 2'-DEOXYINOSINE (2M+NA)+ 3500 8060 2'-DEOXYINOSINE (M+H)+ 2383 2'-DEOXYINOSINE (M+NA)+ 3732 19379 12840 2174 2416 5790 8140 6345 3000 1996 1117 7015 6233 8008 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 4925 11384 9482 8608 11037 9791 18239 9186 15151 10234 14156 2-AMINOPHENOL (M+H)+ 1781 4024 4253 3495 2-DEOXY-D-GLUCOSE (M+NA)+ 35342 16710 25916 17105 29377 15257 5921 36121 77264 52501 78098 30828 6668 28568 25563 43752 13822 39069 14703 14282 39258 31250 33388 54964 29048 26212 31894 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 16450 9609 20933 16569 13750 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 5016 2630 2201 4406 5374 5025 6303 2-METHOXYESTRADIOL (M+H)+[-H2O] 3274 8650 1164 2-METHYLMALEIC ACID #2 (M+H)+ 6323 20:0 LYSO PC (M+H)+ 1334319 2266297 1577006 1059308 1458976 797400 1182035 652525 274154 209102 475133 295303 475912 403681 340912 506558 498124 30554 548177 335654 421282 317383 297748 322224 261732 470705 253064 176645 101497 110957 399392 652564 78746 20:0 LYSO PC (M+NA)+ 2034425 3433308 2456359 1841448 2866139 907685 2266032 796590 319568 81953 885330 275863 398719 440158 348141 702365 722568 400887 103406 228139 362944 445868 413775 63000 667945 101872 166062 51563 57618 162603 928608 13140 24:0 SM (D18:1/24:0) (M+H)+ 913311 550984 986906 1426502 1098240 1664369 2691629 1143759 105659 2282809 2081722 28186 1085911 2337350 24:0 SM (D18:1/24:0) (M+NA)+ 186354 10686 59461 22850 7798 18235 79772 64661 657634 552407 448008 581235 400482 292002 422234 117372 185653 22476 503712 360212 258408 519461 1080688 172867 494592 229987 246924 22322 387861 432797 329472 203459 367940 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 2393 2310 1033 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 9063 10565 4995 15840 7640 17835 4113 25202 7808 10251 7302 11842 14119 12123 9963 10244 24267 15353 21269 17236 16137 2705 13016 23877 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 71043 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 7577 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 29531 13796 3-DEHYDROSHIKIMIC ACID (M+NA)+ 6992 1315 1677 3-DEHYDROXYCARNITINE (M+H)+ 1014597 1908199 803344 2930844 1674152 1307377 1076088 1262172 1142673 707066 254063 276182 1421065 1136508 1261431 304149 462179 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O] 12194 27899 5453 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 1577797 1107953 1229249 1758149 1242573 1626086 1747008 1758518 1506161 1996500 2045422 2109078 2146396 1648873 2164799 1817532 1331444 819100 1756916 1897419 2185819 1757792 1904249 2067729 1702569 2079062 1467379 1994118 2040719 1974129 1771002 1524955 1777089 3-HYDROXYANTHRANILIC ACID (M+H)+ 3309 6931 8251 10773 4379 1470 6535 2526 6012 5291 4771 5069 2373 3910 3-HYDROXYKYNURENINE (M+H)+ 9957 45681 42649 11152 58028 3403 30587 12108 162010 8705 2633 31824 31610 42728 3-HYDROXYMORPHINAN (M+H)+ 5115 3-HYDROXYPHENYLACETATE #2 (M+H)+ 1147 3-METHOXYTYROSINE (M+H)+ 74903 63921 73050 95317 101164 110168 85216 56615 170697 73310 49510 51542 6145 47773 22346 149462 4357 84197 52015 211562 57138 70438 28567 30827 21861 75748 38419 40152 59756 3-METHYLBUTANOL (M+NA)+ 2178 3-METHYLHISTAMINE (M+H)+ 4012 3-METHYLXANTHINE (M+H)+ 31284 52216 32156 13290 55859 31840 15711 13375 35977 16657 74374 38651 50847 13370 98416 3-NITRO-L-TYROSINE (M+H)+ 13161 15367 18269 3-UREIDOPROPIONIC ACID (M+H)+ 10447 20094 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 32945 31781 30688 15437 38352 45706 22950 24710 15216 22011 51523 14541 35380 38991 20200 15868 4-ACETAMINOPHEN SULFATE (M+H)+ 1293 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 18384 4-HYDROXYBENZALDEHYDE (M+H)+ 3037 1456 8046 3236 9272 10183 3203 1391 6544 2303 6561 3308 2498 6171 5232 17359 3530 6809 5825 7628 5729 28105 4-METHYL-2-OXOVALERIC ACID (M+NA)+ 21496 6337 4463 45010 32128 15993 40330 304544 40361 20768 5819 6827 10168 30202 24342 10801 9565 10574 72737 17976 27794 19088 40296 50213 25394 13499 57118 4-METHYLCATECHOL (M+NA)+ 1355 4-PYRIDOXIC ACID (M+H)+ 5811 12873 10004 16023 25066 7299 7737 9598 13841 16007 18354 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 4565 6466 50574 30811 7411 6745 5'-METHYLTHIOADENOSINE (M+H)+ 66378 71159 67099 67093 57161 77632 83508 66819 50023 34513 62147 47971 32504 20812 28977 36414 66541 38121 59665 39139 70120 54611 49887 49933 51368 41851 71317 47073 56009 42124 90949 5-AMINOLEVULINIC ACID (M+NA)+ 7364 11149 1633 27424 5-AMINOPENTANOIC ACID (M+H)+ 2917817 586756 2463967 4330 13474 67801 2955043 2925432 135489 2624555 230085 2781976 1166047 13026 237110 3298772 2137548 1544158 1288172 2201111 3052817 2249905 3777618 2790329 3927646 2712156 4224373 2454494 2557414 3032331 5-HYDROXYTRYPTOPHAN (2M+H)+ 1777 5-HYDROXYTRYPTOPHAN (M+H)+ 52333 64292 64978 66963 64400 100033 68199 43149 32624 46159 90201 39639 154947 30106 62172 48574 92334 162942 58566 143381 71546 95118 103912 97435 55506 194949 5-OXOPROLINE (M+H)+ 412872 305182 389469 330321 212676 347598 415478 285204 451876 265632 129182 407072 337788 399924 457571 766914 236684 544077 543731 413697 441255 529695 267960 511134 453380 322849 466592 397102 457790 525245 239692 534908 5-VALEROLACTONE (M+H)+ 74454 46216 105901 43773 24352 47479 53130 70278 57716 22922 105806 80944 55104 24328 103755 19329 145634 9823 54175 36083 29591 36907 50826 135006 55046 62148 22687 ABRINE (M+H)+ 1808 14337 1541 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 8084 5128 8161 5226 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 1336 7244 3995 2021 9387 29495 3523 12859 9774 22045 16533 7297 11359 12372 1802 3241 ACETOACETIC ACID (M+H)+ 1045 ACETOACETYL-COA (M+H)+ 2657 2782 1413 ACETYLCARNITINE (M+H)+ 172969 423911 228400 217999 208273 231512 628351 717684 820248 595894 1076741 1016886 920350 305614 408991 148082 99410 1620880 333900 1095551 566992 1036754 500667 850957 895671 717276 113342 299505 231715 902943 163626 319101 ACETYLCHOLINE M+ 8922 4426 10798 14903 5979 13463 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 6372 47336 5722 6337 7098 40669 44732 119517 ADIPIC ACID (M+H)+ 43482 39361 41474 38301 37778 45596 33887 51435 46142 45523 44274 39300 35531 53823 64750 46312 62619 72530 83563 89674 54157 67242 88192 78727 76696 61586 62159 58939 55701 41212 68764 ADIPIC ACID (M+NA)+ 196599 167647 152551 109315 73110 159051 149215 154570 135178 63320 52712 170856 91885 154083 232772 159992 15621 186656 419421 468321 548137 260412 499564 382980 355672 350380 239373 250832 113609 413688 ADP-RIBOSE (M+H)+ 1334 2601 1668 1141 1576 AHBA (M+H)+ 109093 78766 46474 71043 AICAR (M+H)+ 11407 10011 5395 4394 4175 10096 5915 3272 2480 4535 1494 12218 4121 ALANINE (M+H)+ 17532 ALDOSTERONE (M+NA)+ 13333 23521 3189 ALLANTOIN (M+H)+ 12381 8631 8941 19123 12744 27295 10316 12979 10394 8923 28409 4155 9614 57254 14207 17268 11777 15305 20444 21778 21476 19450 18697 10234 41554 ALLANTOIN (M+NA)+ 1832 ALLOPREGNANOLONE (M+NA)+ 5639 3780 4134 5222 ALPHA-D-GALACTOSE 1-PHOSPHATE (M+NA)+ 1016 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 102665 3709 ALPHA-TOCOPHEROL (M+H)+ 69277 78025 96194 78335 40189 68922 59574 75401 9955 11447 35867 86259 29304 44063 10139 18869 54231 60287 9090 9528 48848 43356 25767 21866 ANDROSTERONE (M+NA)+ 2188 ARACHIDONYLCARNITINE (*) M+ 1513 5053 ASPARAGINE (M+H)+ 32676 30441 21178 18576 18928 36975 7151 24377 23561 18347 29520 45608 17034 18248 27843 37400 27236 33470 15044 ASPARTIC ACID (M+NA)+ 13303 12140 3272 14241 5217 24668 6784 15525 29544 52200 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 1007 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 2058 BILIVERDIN (M+H)+ 2344 1637 5058 2057 2972 3659 1795 BILIVERDIN (M+NA)+ 3667 BIOTIN (M+H)+[-H2O] 9160 7555 22529 7734 4214 5053 10474 244489 28747 12229 63062 47904 20963 245421 242788 79731 24488 246259 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 2827081 2215961 3194957 1776704 4281942 2149789 3520354 1016225 2312543 242603 4350129 2885038 3188129 809189 3473727 4776561 4868322 1806010 2878892 783834 568756 2436917 5486006 3973486 550131 3204653 1168897 3475111 265790 362075 603902 6880088 187978 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 362676 297811 370626 544184 407967 374190 1001008 289450 1315270 428172 368472 1509426 160760 366194 579139 587070 139043 564213 264404 373271 374652 647911 404291 645662 629695 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 1016 BIURET (M+H)+ 3485 8203 19280 20883 106879 16083 33093 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 4890 CAFFEIC ACID (M+H)+ 6915 2999 4813 CAFFEIC ACID (M+H)+[-H2O] 11633 6945 5039 1437 1335 6844 1772 CAFFEINE (M+H)+ 19607 20318 63947 84359 32041 22144 25788 25816 14885 86916 37324 132305 35262 11445 113773 37463 130018 40808 101731 86312 100773 5761 15504 CAFFEINE (M+NA)+ 15759 17130 49514 66642 24759 19115 18691 25610 11287 7769 66275 27257 101925 4914 24755 10212 93812 26601 94040 32937 72397 65806 77031 5534 11379 6233 6288 5750 6469 12863 CALCIDIOL (M+H)+ 3177 2024 CALCIDIOL (M+H)+[-H2O] 2801 CALCIDIOL (M+NA)+ 6907 CARNITINE (M+H)+ 15920 9641 3642 4626 33522 13152 9959 3535 31018 53186 163378 43280 19211 81549 6834 97883 6711 102728 22552 3881 18777 8185 5858 1357 197227 14488 190554 17825 37774 232260 30281 4977 4247 CARNOSINE (M+H)+ 1072 3250 1668 2780 5478 CHLORPHENIRAMINE (M+H)+ 4083 6419 CHOLESTEROL (M+H)+[-H2O] 816877 683100 734095 742768 781488 676673 764742 649881 902109 1060239 1149443 1135473 902237 558555 897961 896016 948407 821401 1045381 890555 931752 1130544 1131161 961286 1191349 995178 873295 1098015 1148985 1174791 948114 908754 1704975 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 41081 34990 44082 14541 64726 6440 52029 67648 91954 17978 121050 165265 28974 195405 17515 96016 26991 110993 145162 CHOLIC ACID (M+NA)+ 6060 2646 4355 CHOLINE M+ 27964 24736 16583 23635 63453 24500 17743 11562 7729 1956 7662 27675 5423 5127 6901 33345 8796 8767 11063 2157 9554 8608 13042 10246 1980 22569 12205 9870 2283 16295 7220 CHOLINE PHOSPHATE (M+H)+ 4221 14703 6241 15025 3546 15792 6318 11440 2651 3803 6640 6848 14582 3704 4192 3376 3959 3092 3686 9086 13591 CHOLINE PHOSPHATE (M+NA)+ 3467 2132 3074 1571 1917 2774 7062 1600 2047 1762 CITRIC ACID (M+H)+[-H2O] 20923 36784 36952 34481 42606 113869 31479 CITRIC ACID (M+NA)+ 859720 1375820 1269728 1095229 1341403 3192027 629234 1056772 79482 58025 132622 52026 157404 37711 80080 148652 143612 12249 90011 203766 83472 276867 27671 148432 97021 67462 158639 13318 18728 24356 124134 84389 CITRULLINE (M+H)+ 33842 19299 57086 46531 55068 64294 54798 15395 32322 36897 51113 99299 6099 34840 54298 32962 53236 66717 55985 44814 57485 45640 48220 30025 55094 29834 68309 CITRULLINE (M+NA)+ 20327 16771 3675 14097 6560 6774 10995 25446 21501 16012 13807 19505 7266 34086 3740 20671 17640 16689 15542 14592 28017 26074 21494 26643 6900 6771 20972 13008 16693 CMP (M+H)+ 96194 10139 18869 9090 21866 CORTISOL (M+NA)+ 13707 CORTISOL 21-ACETIC ACID (M+H)+[-H2O] 65030 144646 145263 72256 50976 545233 65825 190929 10781 4355 13568 6657 9811 21588 22504 7622 43066 7439 45902 23788 4076 8889 20898 1255 4271 13869 11390 6457 CORTISOL 21-ACETIC ACID (M+NA)+ 4358 2997 1189 5396 2709 6421 3237 1224 CREATINE (M+H)+ 234617 227780 208352 161175 334848 170871 191159 19104 213094 408952 132432 338104 295305 351599 CREATININE (M+H)+ 27478 18547 35798 19684 CYCLOPENTANONE (2M+K)+ 2269 5141 CYSTATHIONINE (M+H)+ 29843 28012 21187 17523 8780 27948 26935 30717 26040 40280 32629 29919 34295 35519 27936 49245 23769 30129 26935 43712 33242 25928 41425 30432 36755 33778 25610 28379 28272 41581 38953 32315 CYSTATHIONINE (M+NA)+ 2316 10871 1653 3772 6568 2635 2465 CYSTEIC ACID (M+H)+ 20754 17062 18896 45970 18242 45409 27312 24041 14240 16909 17195 7170 13277 31904 14523 16897 22490 24863 19449 CYSTINE (M+NA)+ 11741 7993 3427 9074 7372 3070 25695 5549 15038 19093 19744 19061 17902 17202 3367 22774 10173 7300 20873 18589 21572 13175 22743 6984 18136 19947 12608 CYTIDINE (2M+H)+ 2096 1063 D-GALACTOSAMINE (M+H)+ 9729 10410 7850 13562 29286 3048 96390 58852 48544 30087 5979 6266 70976 27740 80862 35704 30265 42217 D-GALACTOSAMINE (M+H)+[-H2O] 125832 180745 145179 107749 48454 135205 74616 161603 25553 25950 94087 27313 19146 35304 79816 13128 5314 1155 45610 30291 40053 58261 28503 137055 167444 52308 74047 45707 20759 27712 30696 41870 59677 D-GALACTOSAMINE (M+K)+ 7853 21561 1908 3319 1064 3096 D-GLUCOSE 6-PHOSPHATE (M+NA)+ 23084 32736 28279 57482 61994 22647 103311 9666 3131 23357 13933 58523 82736 31687 11037 15575 6348 19910 28451 31079 21672 12626 11041 11510 13192 2039 20732 DECANOIC ACID (2M+NA)+ 4200 5183 21402 21458 9166 7693 20612 17675 3811 13105 30267 22079 3599 19136 DECANOYLCARNITINE (*) (M+H)+ 12543 72332 103610 82652 37434 55800 90329 2851 8091 1366 2339 1128 1896 DECENOYLCARNITINE (*) (M+H)+ 4257 8116 7116 6779 7583 14495 6365 6710 3648 1902 1202 2236 DEHYDROEPIANDROSTERONE (M+H)+ 3173 5965 1623 DEOXYADENOSINE (M+H)+ 4277 DEOXYCHOLIC ACID (M+H)+ 3086 DEOXYCHOLIC ACID (M+H)+[-H2O] 48964 71310 52339 51720 31786 65096 48954 82144 63140 52501 27882 22482 56250 64194 52440 95169 22363 57855 41341 57925 61431 39262 56169 52137 35657 45787 32882 34413 48592 63936 31307 DEOXYCHOLIC ACID (M+NA)+ 1082999 1082454 1097918 1203726 1117022 957737 1015404 982883 1063691 1080233 1079753 1087679 1084282 1125864 1089651 1093145 1041902 1178502 1114655 1018877 1057118 1045321 1088655 1095849 1017456 1062133 1088203 1090091 1077270 1055984 1073110 1020599 1041638 DEOXYCORTICOSTERONE ACETATE (M+NA)+ 28965 69390 36088 34898 30590 40313 73441 66506 12187 8913 6905 7068 4105 9166 18597 5399 17934 4326 6572 2453 23274 18761 13688 11112 23109 8188 DEOXYCYTIDINE (M+NA)+ 3682 1796 3045 2944 2580 1244 1115 DEOXYURIDINE (M+NA)+ 23858 10846 5804 10088 6609 13420 5801 12568 1554 10708 14543 6475 8089 5143 4221 9833 DEPHOSPHO-COA (M+H)+ 3819 6250 6302 DESMOSTEROL (M+H)+[-H2O] 22932 11750 12310 21085 42979 19987 39192 18886 59068 37396 18769 8524 25375 14189 35101 10957 21202 21857 17811 17781 28202 15847 19398 32333 14237 71815 44541 45736 9678 25723 63284 DIHYDROOROTIC ACID (M+H)+ 6642 10594 10693 20203 18008 19841 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 2453 DODECENOYLCARNITINE (*) II M+ 19012 25150 22033 25952 32823 6099 19658 32245 5445 10218 5247 32383 12762 5315 31971 23060 14115 DODECENOYLCARNITINE (*) M+ 3324 DOXYLAMINE (M+H)+ 1051 1635 1002 1168 1367 DUMP (M+H)+ 5162 9673 6715 3998 11043 10194 5635 11802 5767 4702 7556 5272 EICOSANOYLCARNITINE (*) (M+H)+ 5606 44274 19927 27447 17735 37911 32466 22777 6026 5975 16254 7316 3090 4436 2350 2565 4428 3562 6453 5346 7310 7052 8176 7891 4519 4119 7950 55335 5077 EICOSENOYLCARNITINE (*) (M+H)+ 10931 25568 27371 47963 13107 8272 10181 10612 38760 8747 2889 4949 8427 12218 31583 22214 7497 19327 21311 6476 ELAIDIC ACID (M+H)+ 131320 86000 81648 94202 121404 33636 114828 51285 55104 27583 98817 35303 28183 25255 61438 96932 93502 34916 43612 31811 45159 59145 88623 75306 21278 68675 10822 28419 48875 46173 30925 95016 14210 ELAIDIC ACID (M+NA)+ 24413 14156 22430 28013 15954 32997 23052 21296 2114 16216 EPIANDROSTERONE (M+H)+[-H2O] 11551 23637 EPIBRASSINOLIDE [ISTD] (M+H)+ 2865459 2552142 2660237 2963165 2631428 2256220 2820249 2148043 3070096 3148985 3002490 3187716 1640799 884240 3168069 3142896 2882750 3924291 3405864 3050803 3290947 3284680 3515976 3271213 3253993 3065193 3305770 3167317 3203745 3146275 3419059 2598892 2976471 EPIBRASSINOLIDE [ISTD] (M+NA)+ 1175920 958103 1081299 1107368 1045330 1046101 1152678 862869 1337306 1339657 1311514 1409325 873670 608402 1381828 1359821 1192099 1625162 1495728 1233597 1487525 1436290 1539088 1336472 1204614 1331862 1354587 1354671 1299178 1264978 1413074 1150252 1171186 EPINEPHRINE (M+H)+ 18442 10343 14286 23988 7345 7277 3979 10474 9704 10166 7144 EPINEPHRINE (M+H)+[-H2O] 5268 16278 14219 23003 50665 11768 18172 8935 9736 3600 3679 ERUCIC ACID (M+NA)+ 1892 3789 6214 4837 3697 6519 ESTRADIOL-17ALPHA (M+H)+[-H2O] 5247 6487 14834 15796 8096 5189 16567 5502 7432 ESTRONE (M+H)+ 7307 4746 4933 7073 4423 2550 2055 2450 7271 10794 4741 6349 7276 5517 8866 2936 8546 9982 3504 5036 3090 4737 3780 2634 6798 10145 6586 2958 1356 8015 ETHANOLAMINE PHOSPHATE (M+H)+ 6617 8968 11234 9613 6889 8556 16193 9283 4004 12528 12196 10965 7655 12354 22197 10540 35264 5048 12009 ETHYLMALONIC ACID (M+NA)+ 3827 3753 1504 4621 FERULATE #2 (M+H)+ 2146 5186 7283 FERULATE #2 (M+H)+[-H2O] 1716 2424 2592 7792 FLAVIN ADENINE DINUCLEOTIDE (M+H)+ 6313 2180 4199 FLUCYTOSINE (M+H)+ 3314 27684 100306 GALACTURONIC ACID (M+NA)+[-H2O] 2484 2551 GAMMA-BUTYROLACTONE (M+H)+ 4175 10840 18492 8811 10741 GAMMA-LINOLENIC ACID (M+NA)+ 30103 12029 20250 30540 11580 26300 26428 22882 2617 28662 28053 24312 16717 24445 31422 23587 13387 20878 6032 23402 20532 35822 26042 32164 27630 32132 GLUCOSAMINIC ACID (M+NA)+ 1750 GLUCOSE (2M+NA)+ 114358 101682 53329 76400 67566 94082 35710 102318 55700 50222 58600 80901 74893 68818 35698 8927 60356 47926 86710 43947 35223 105923 55188 83570 40156 63360 50177 46939 79165 107544 37391 GLUCOSE (M+NA)+ 2097803 2179111 909506 938289 1264725 702838 538240 221929 1126161 2218021 1740833 1417527 1624515 1446105 1513051 1386250 1444818 108860 1719861 786072 1710819 352368 887786 2024508 1658052 2007213 1086252 1827945 1307399 1145166 1898649 2021005 1168224 GLUCURONIC ACID (M+NA)+ 42186 111602 51470 57479 123427 35475 343626 51144 191273 161484 76537 49423 286072 37213 255113 26795 82614 150022 238383 82620 166098 89113 123616 203001 121096 134468 168270 146629 31192 GLUTAMIC ACID (M+H)+ 373228 428280 369511 239155 725938 236285 357311 276808 859518 191248 863989 287576 527054 118969 110783 275585 1464753 10274 604056 383677 243665 1424097 370707 232888 279099 271905 202268 194714 157422 167851 149834 800402 241285 GLUTAMIC ACID (M+H)+[-H2O] 18523 3572 23639 43490 5301 9810 8215 GLUTAMINE (M+NA)+ 40558 25110 45762 47257 32539 55353 45975 25784 33236 56535 44135 10861 19359 14259 17940 28070 31749 35035 20954 42740 19542 17737 GLUTARIC ACID (M+NA)+ 2281 1835 3756 26746 9973 3832 9782 GLUTARYLCARNITINE (*) (M+H)+ 31544 72321 33050 37928 51199 51554 54354 118505 24219 14381 11275 16068 2631 15903 5774 15833 5647 4197 34030 31566 11304 16795 22733 43208 2631 GLUTATHIONE OXIDIZED (M+H)+ 45791 65007 45242 59468 64923 64755 35942 19816 4288 1950 5175 12516 5515 4879 2447 7602 15667 5217 8934 38217 33185 GLUTATHIONE OXIDIZED (M+H2)+2 111875 143850 90112 134454 158002 169369 84963 15161 17465 9515 31120 3821 6284 39984 4334 6864 99666 107082 GLYCEROL MYRISTATE (M+H)+[-H2O] 3363 2641 2269 4482 2908 3391 7526 2025 2062 8706 3523 5223 7507 4422 4113 4307 13505 GLYCEROL MYRISTATE (M+NA)+ 11822 3624 8507 10623 4752 14478 28385 4330 10163 14844 12065 7423 15573 GLYCINE (M+H)+ 5115 3684 6755 1714 4641 33263 6268 GLYCOCHOLIC ACID (2M+NA)+ 2275 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 2963 GLYCOLITHOCHOLIC ACID (M+NA)+ 14308 10788 9948 8375 9769 9867 9693 8898 7808 3977 7429 9980 4582 4861 11472 4585 GLYCOLITHOCHOLIC ACID (M+NA)+[-H2O] 5569 GUANIDINOACETIC ACID (M+H)+ 610539 327066 642215 GUANINE (2M+NA)+ 2673 GUANINE (M+H)+ 45345 38268 34983 16134 27712 25564 44036 26822 52215 13784 12702 69325 45913 68824 53815 8914 81594 103772 26656 21530 67781 62795 68916 103439 104431 GUANINE (M+NA)+ 14449 24290 12195 32316 GUANOSINE (M+H)+ 547203 306665 369942 316969 227208 274824 252257 353908 266447 201530 217600 304872 149457 89855 287800 140410 403386 38198 247540 289095 95877 165964 160622 139743 319116 173823 232747 397936 351254 473189 142861 374496 291393 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (M+NA)+ 530321 130607 1411236 49438 76961 266355 262605 247961 145927 245802 31598 41874 74724 151024 48006 48097 40856 313616 960719 113020 114820 443904 360987 HEXANOYLCARNITINE (*) M+ 15838 7877 25389 HOMOCYSTINE (M+H)+ 1613 1636 5786 3277 2036 4067 4111 3446 2945 HOMOGENTISIC ACID (M+H)+ 127951 186414 98289 45267 26450 105861 147397 456745 179063 166383 118417 208260 76430 104203 101343 183024 33202 127302 175772 143026 115072 89593 139273 150706 111746 44294 30038 176409 81749 174016 HOMOGENTISIC ACID (M+H)+[-H2O] 2090 10084 29792 HOMOSERINE (M+H)+ 7346876 6355307 6133599 624944 6007159 7146241 6275626 7703169 6963903 453509 6556035 7262402 7775432 7813256 7900915 6713297 5795620 2292197 7706850 415753 6978543 6884373 450325 6754079 475304 6651434 5995631 6323552 6677800 6727099 6530749 6085485 3016418 HOMOSERINE (M+NA)+ 5573 5959 3468 HOMOVANILLIC ACID (M+H)+ 58143 19866 20833 HOMOVANILLIC ACID (M+NA)+ 1569 1961 2039 3078 3188 HYPOXANTHINE (M+H)+ 3973006 1717309 1220208 1507839 5529026 724310 3261980 1582698 4600434 1291564 4022704 4801177 5326142 2065135 1525663 490554 9214096 858312 2820487 5663813 985049 2351181 3122969 2378980 4561597 3303495 1637264 4607748 5284951 1201168 4309541 HYPOXANTHINE (M+NA)+ 308853 397449 318477 1042892 1783283 383009 351453 1361703 192126 340116 404112 608131 262807 937026 116798 725348 358800 1634905 362219 591174 160305 1010903 950093 1652779 442897 1440157 522910 1290137 1419317 673742 1724042 236834 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 1284 1304 13231 2644 1170 5841 23358 23767 12653 7256 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 1314 17362 INDOLE-3-ACETALDEHYDE (M+H)+ 530321 131809 1411236 33285 91248 266355 263435 247710 145927 245802 35477 44095 74724 151024 50401 48097 41527 313616 961622 113020 114820 446521 360987 INOSINE (M+H)+ 8282847 5782536 6004495 6623576 4050546 5460395 2949743 5168701 4200149 2129106 2095458 2614985 1257149 371755 1944400 2690848 7153856 341443 2765998 1863240 1037964 3055446 1021466 1455470 2393818 2413183 2524760 3288334 4060834 2728336 950392 3816613 2193895 INOSINE (M+NA)+ 52197 461353 142683 381345 399082 229974 94129 435884 32317 77416 228430 99862 101494 167090 93336 144252 144994 227964 137952 213278 196161 199876 198522 443317 144290 INOSINE 5'-PHOSPHATE (M+H)+ 13610 3295 INOSINE 5'-PHOSPHATE (M+NA)+ 2814 ISO-BUTYRYLCARNITINE (*) (M+H)+ 103848 255797 296602 414066 344132 362372 254926 578329 338016 310017 323252 486884 158398 116381 138994 138095 195062 15644 300145 199492 178915 161337 249840 232102 509390 121759 337454 116828 136392 262914 557354 ISOLEUCINE (M+H)+ 46100000 57400000 59000000 63500000 57600000 51600000 64600000 59200000 36500000 48000000 48800000 40500000 36100000 10700000 39000000 11800000 44700000 1662256 40700000 50700000 42600000 41600000 35200000 48700000 48900000 48900000 45400000 46600000 34800000 39200000 40700000 52900000 44500000 ISOLEUCINE (M+NA)+ 370984 505517 495899 535960 573597 420746 565748 265916 396080 409049 301407 295568 342664 207474 297291 26917 297056 469611 462834 325747 345089 340541 429192 366655 374502 230935 261293 398991 457135 301943 ISOVALERYLCARNITINE (*) (M+H)+ 42035 88938 90998 288129 98366 848295 168359 267633 40797 97639 71071 92459 162898 35371 30652 35509 39608 137273 83513 46586 59078 86867 47003 258139 139342 51755 86129 21738 30548 238155 100016 134171 ITACONIC ACID (M+H)+[-H2O] 1942 KYNURENIC ACID (M+H)+ 32177 29035 24986 KYNURENINE (M+H)+ 1720788 2177975 1767192 1720506 1714144 2307439 2409279 1628483 1572201 543778 1170588 1037021 931311 247409 491314 2783651 775989 26408 1844317 1307465 1078588 2748780 517723 1492023 1832146 1388219 580962 1648831 806063 986762 1621064 653947 998511 KYNURENINE (M+NA)+ 32553 46011 31211 23875 24265 21082 15139 2986 43706 16398 30339 18165 41484 5976 25211 32786 26961 28200 3085 27307 20059 L-ALLOTHREONINE (M+H)+[-H2O] 2649 L-ARGININE (M+H)+ 5998 9363 8324 16405 5834 23784 11254 18952 25819 17734 15271 17013 20548 13741 10964 10433 19259 9379 11677 18389 6088 10610 17946 18533 13824 27999 14174 10076 14860 11812 6804 L-ARGININE (M+NA)+ 15535 9014 12376 7922 13728 7238 18144 11592 12098 19939 14977 11411 20956 13197 13968 11849 11460 3834 15579 12066 13914 13696 8516 13172 14831 17006 13089 19560 10376 13872 13790 L-HISTIDINE (M+H)+ 4608 5486 5522 5806 7761 15894 11473 3072 6034 9027 4046 13607 6983 9049 8087 3680 9166 L-HISTIDINE (M+NA)+ 3426 6835 7829 4668 9003 4274 7676 7728 6045 9328 7641 6220 7148 8993 8044 6140 5705 7452 L-HISTIDINOL (M+H)+ 3022 1170 3237 9602 2530 4085 1668 2116 3520 L-HISTIDINOL (M+NA)+ 2173 L-METHIONINE SULFOXIMINE (M+NA)+ 305069 593980 1498650 747425 659627 844225 663353 511302 484003 457475 319697 1367497 1078781 795745 437102 708122 1645995 598219 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 6843316 5986754 6517411 6137642 5763216 6327398 6818160 5188326 6650383 6565639 6124816 6876745 3748580 3587150 6551752 7334557 5992144 8339904 6720707 5921365 6284189 6568928 6893212 6446923 6240009 5827977 6340108 6389173 6614448 6513065 7167262 5868656 5622630 L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+ 7437 7409 5974 6425 8254 6614 6399 4703 9814 12620 4472 7784 8076 7768 LANOSTEROL (M+NA)+ 1281 LAUROYLCARNITINE (M+H)+ 58236 175573 131287 137192 344891 99862 125578 73600 69513 146036 59903 16634 66431 73552 35886 3386 28627 125669 109760 63891 42272 71419 54606 48372 67601 33244 22497 38240 47943 19721 41803 17963 LEUKOTRIENE B4 (M+H)+ 23695 55300 19963 43437 9429 34012 60620 62536 19530 15574 40851 LEUKOTRIENE B4 (M+H)+[-H2O] 23981 43615 22807 50736 68697 12006 30154 50377 49757 39116 30045 11080 20083 9627 46217 36150 189114 5032 36739 17508 14930 26649 59032 114844 1111642 34033 200738 26708 209599 273283 14471 58493 55711 LEUKOTRIENE B4 (M+NA)+ 24311 71439 47610 93781 131114 19476 33691 86739 39669 35840 24099 7611 22762 12817 38169 31347 178621 6457 33352 19112 11513 19651 47792 105495 954157 33557 168942 26202 198891 196511 76707 27582 LITHOCHOLIC ACID (M+NA)+ 2548 3310 3013 1583 LYSINE (M+H)+ 82017 54026 81122 72486 99205 67651 86236 105682 85487 66825 58549 70106 86310 47186 65826 32228 78356 9828 84849 118663 41769 84057 42466 80744 97792 78693 45623 86845 67235 77326 72105 91989 98569 LYSINE (M+NA)+ 18719 13130 18455 17918 22410 16580 20879 23241 20387 14057 14628 16829 19306 9534 15608 7942 19098 1658 19749 25689 11144 19391 9057 17884 22116 17764 10490 20980 16316 18934 15928 23004 20470 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 31000 10084 29792 20522 31073 M-HYDROXYMANDELIC ACID (M+NA)+[-H2O] 3147 22285 57111 77066 MALEIC ACID (M+H)+ 2842 MALIC ACID (M+NA)+ 8621 35339 31514 29094 34160 10015 16558 19865 24401 21403 8971 3217 18579 25215 47859 23424 32151 MANNITOL (M+H)+[-H2O] 6578835 1434935 3239891 2148158 9317650 4853112 690147 3062048 2976813 3688164 2965544 3401582 1522624 644295 4996310 639421 895596 1376449 1027497 1892832 234301 3137306 1407970 6302705 2934314 4222598 926349 1060622 1231900 3601108 MANNITOL (M+NA)+ 28441 25174 8801 6995 22860 18913 19095 23144 50727 14042 24675 30521 39461 6672 14262 6606 13880 24053 14670 12046 46150 14100 40814 12322 11460 24269 57273 36705 MELATONIN (M+NA)+ 1911 1059 2916 1105 3404 3577 1958 1536 2053 1430 1420 2421 METHIONINE (M+H)+ 4734082 3671073 4489256 4549354 1805258 4315125 4538867 2870117 3388653 4699308 3160680 3436429 1926751 3111307 2905429 4506806 181951 4117145 4167328 2601318 4426669 2707288 3736624 4264118 3979691 3732266 3044072 2715218 3101217 4006963 3453640 3660296 METHYL BETA-D-GALACTOSIDE (M+NA)+ 23181 30222 448606 27758 191041 43969 17649 11535 14850 32671 52737 21402 21604 23869 476529 41098 10730 17579 81398 8277 21767 5996 13361 25261 23254 60119 32737 25689 14971 METHYL JASMONATE (M+H)+ 13235 5417 19973 2906 50019 11464 3999 10333 12515 7486 33646 METHYL JASMONATE (M+NA)+ 6811 7098 6391 8289 4294 5237 5744 7554 5648 9868 6311 8569 9464 6855 14099 7508 15217 6452 8045 4793 8110 13518 17420 METHYLMALONIC ACID (M+NA)+ 8370 7409 22946 48683 MEVALONIC ACID (M+NA)+ 61783 18402 25273 16643 17415 5683 46019 MIMOSINE (M+H)+ 9595 1710 2019 6868 4451 1026 1745 5702 MYRISTOYLCARNITINE (*) (M+H)+ 7076 8497 6552 20762 24597 10953 25528 5203 22457 19468 30955 6140 6560 2260 10361 37747 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 74968 3862 9472 137086 6365 2638 1340 26347 3498 2010 1446 4582 1429 44644 3240 N-ACETYL-ASPARTIC ACID (M+NA)+ 10613 5577 12012 3584 2854 6208 2818 1303 2637 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 3222 16222 72920 406821 12945 3684 7157 4722 23491 30905 10045 522512 7441 45635 118422 738136 5808 324678 11110 217461 250722 236835 26093 1485536 N-ACETYL-D-TRYPTOPHAN (M+H)+ 5570 N-ACETYL-DL-METHIONINE (M+H)+ 65230 127690 75668 109382 103613 86672 77060 53501 27606 39501 55107 63766 18792 12056 25548 18327 29666 32220 64524 22542 22032 43483 75954 38618 19654 38485 10301 8604 53774 18031 37211 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 14168 29478 8269 12067 19446 7789 4064 7884 13527 12242 6010 11573 17337 10087 N-ACETYL-DL-METHIONINE (M+NA)+ 89477 59041 71515 88357 30024 40915 75328 26212 22261 24956 25613 41590 41320 58676 18800 N-ACETYL-DL-SERINE (M+H)+[-H2O] 249847 379824 441443 454984 704604 233480 563394 312955 228742 241740 281454 410133 228991 409063 290370 635351 70727 593815 601584 394920 365244 538393 514937 274312 477540 331001 377696 462225 441806 576565 306318 N-ACETYL-DL-SERINE (M+NA)+ 8791 9886 N-ACETYL-GLUTAMIC ACID (M+H)+ 11074 4014 3940 3677 2818 3617 1626 6688 N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O] 3465 5445 N-ACETYL-GLUTAMIC ACID (M+NA)+ 9329 15316 7582 14726 13484 11953 9669 8548 3616 9840 9021 8792 6504 7885 8452 13219 13056 14129 14285 N-ACETYL-L-ALANINE (M+NA)+ 1510 2230 8491 N-ACETYL-L-LEUCINE (M+H)+ 22352 43874 21437 44984 28655 69765 46171 36114 8014 7722 39587 48234 15754 9609 24066 10985 22018 59548 13237 19044 11153 26516 64345 33899 12972 19473 7351 4161 36314 9345 24409 N-ACETYL-L-LEUCINE (M+NA)+ 8172 11483 23148 19125 N-ACETYL-L-PHENYLALANINE (M+H)+ 7706 3637 N-ACETYLGLYCINE (M+NA)+ 11474 35524 3092 N-ACETYLNEURAMINIC ACID (M+H)+ 7853 17379 15909 20206 1326 2561 3319 1282 1398 2813 N-ACETYLNEURAMINIC ACID (M+NA)+ 6186 N-ACETYLSEROTONIN (2M+NA)+ 4228 N-ACETYLSEROTONIN (M+H)+ 7113 3445 6680 2756 1040 1849 2026 N-ACETYLSEROTONIN (M+NA)+ 4814 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 2483 1511 4922 N-AMIDINO-ASPARTIC ACID (M+H)+ 3660138 4697265 4948617 5422297 3714571 5906235 5792066 4913380 5438640 4800341 4409548 4085506 2778171 4212268 3431728 4760765 525201 3927155 4962171 5032369 4526915 5153185 5121459 4982506 5685518 4991682 4426194 4641215 5206735 5684228 5767829 N-CYCLOHEXYLFORMAMIDE (M+H)+ 12935 N-FORMYLGLYCINE (M+H)+ 11955 N-METHYL-ASPARTIC ACID (M+NA)+ 1761 4292 3606 8943 N-METHYL-GLUTAMIC ACID (M+H)+[-H2O] 80732 98131 101644 123999 121595 96940 37311 60029 13296 27192 37359 167449 N-METHYL-GLUTAMIC ACID (M+NA)+[-H2O] 3340 N-METHYLNICOTINIC ACID (2M+H)+ 1219 1284 1414 1812 2162 2590 N-METHYLTRYPTAMINE (M+NA)+ 89820 1259 11704 N-OLEOYLGLYCINE (M+H)+ 9009 5936 10162 6095 5410 8123 3553 8719 4667 N-OLEOYLGLYCINE (M+NA)+ 4968 1780 1906 2677 NAD (M+H)+ 6288 1265 NAD (M+NA)+ 2073 NAPROXEN (M+H)+ 5902 5011 NICOTINAMIDE (M+H)+ 178757 133338 245347 76961 56653 182454 90297 245683 113049 217898 131199 162007 69364 68993 67465 357477 48632 156552 228567 179976 235003 417165 100907 99652 157707 163954 168642 12058 468747 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 1601 8350 2389 3248 1251 1706 3363 2448 NICOTINAMIDE MONONUCLEOTIDE (M+NA)+ 2927 NICOTINE (M+H)+ 4000 3215 NICOTINIC ACID (M+H)+ 23084 32641 28279 57482 61994 22647 103311 9666 3131 23357 13933 58523 82736 31687 11037 15575 6348 19910 28451 31079 21672 12613 11041 11510 13192 2039 20732 NORADRENALINE (M+H)+ 26237 NORADRENALINE (M+H)+[-H2O] 3241 3302 5464 4863 3661 3940 3234 2732 3209 1657 3976 4396 17994 3322 4809 2910 6367 3887 4728 2267 3538 4648 6182 8438 11864 O-PHOSPHO-DL-SERINE (2M+H)+ 4900 6684 4220 7732 1486 3891 3512 O-PHOSPHO-DL-SERINE (2M+NA)+ 3578 6797 7779 3291 O-SUCCINYL-L-HOMOSERINE (M+H)+ 1617 OCTACOSANOIC ACID (M+H)+ 1237 OLEAMIDE (M+H)+ 22318 34543 169324 55506 29397 28872 57966 90634 150266 212832 48028 115972 56477 107005 130367 18031 53226 85329 70624 24251 137841 54936 287703 8550 52188 49436 19124 26788 33114 35849 23245 9074 OLEAMIDE (M+NA)+ 59478 23720 28697 62628 79983 47713 90509 76232 108703 12173 61260 230650 OLEIC ACID (M+H)+ 22501 21271 10724 28912 14626 12727 22142 24855 26155 25268 23004 12373 14828 18582 21931 32423 21387 35343 23193 23164 8701 5447 29881 9261 17322 2349 OLEIC ACID (M+NA)+ 30508 14377 33816 9747 15206 27185 33846 28802 31272 45043 23440 42557 29948 51459 34919 90237 42044 22371 32479 45127 39040 53265 54125 27042 70102 35809 23520 26937 18099 OLEOYL-GLYCEROL (M+H)+ 59618 32032 30641 45432 47140 6332 93935 40833 131202 46798 132929 90988 31313 25468 62121 35572 111014 13899 39435 51358 26458 76850 217086 76766 15944 73641 73152 110679 17467 20979 75905 98564 23278 OLEOYL-GLYCEROL (M+H)+[-H2O] 38099 24269 21977 31451 31811 4954 61654 25228 96523 36274 83545 61874 23862 22592 41055 27777 67911 8085 30934 37804 26510 55477 126353 52113 7509 52766 53759 75685 20419 22063 53937 53164 14599 OLEOYL-GLYCEROL (M+NA)+ 104427 3908 5078 22324 181523 9753 14147 8284 9990 211553 2870 14094 8354 403488 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 20362 31681 11975 15280 OMEGA-HYDROXYDODECANOIC ACID (M+NA)+ 6188 86274 7595 10013 17619 56224 17225 49991 26473 9193 4995 11925 10065 10963 OMEPRAZOLE (M+H)+ 2154 OPHTHALMIC ACID (M+H)+ 161061 57211 62324 89908 18149 7820 54161 26597 57314 90726 67903 101843 31052 53301 64091 30943 98312 325845 ORNITHINE (M+H)+ 46291 35264 49612 34410 56499 30947 49250 84286 28491 40987 54344 22234 33881 16310 25391 77824 64233 23348 40690 30131 29077 36260 55236 38951 68761 44334 60333 23013 25790 32366 36789 44141 OROTIC ACID (M+H)+ 1475 PANTOTHENIC ACID (M+H)+ 1021204 1431923 753667 1057261 1240743 733532 629902 687968 572110 439542 626128 770125 425235 353755 558062 334326 376170 26704 533020 634230 365914 524489 370493 607709 683099 921856 462156 608107 415621 510819 448735 611395 786901 PANTOTHENIC ACID (M+NA)+ 697041 901379 551709 929406 853081 936646 514218 1009268 332002 263328 356996 504804 222062 165892 328009 161751 436064 9686 275441 390802 172497 283051 168737 338090 447602 543579 230054 298152 187773 247265 225325 315986 520388 PHENETHYLAMINE (M+H)+ 5124 5770 1799 10918 4520 23711 5011 4411 3931 PHENYLACETIC ACID (M+H)+ 1744313 5677 2306 1986271 2852968 2942429 2741276 3524535 2097318 1829349 2614121 3261214 529265 2554079 20051 959900 2627219 2403123 2421212 3106800 2143350 2154892 424869 3022164 PHENYLALANINE (M+H)+ 50188 75381 61893 69221 15307 42016 61180 27736 53202 34875 31807 90227 88955 67338 135852 56704 533155 58765 125669 153374 135729 21823 82120 33157 166772 85722 98213 43591 40167 89312 33029 PHENYLALANINE (M+NA)+ 8919 2354 PIMELIC ACID (M+H)+[-H2O] 4476 PIMELIC ACID (M+NA)+ 13476 5314 PIPECOLIC ACID (M+H)+ 1713 4793 PIPECOLIC ACID (M+NA)+ 371086 PREGNENOLONE (M+H)+[-H2O] 3180 2550 2873 PREGNENOLONE (M+NA)+ 4537 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 10468 4702 5397 6598 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+NA)+ 1747 PROGESTERONE (M+H)+ 4064 PROLINE (M+H)+ 334793 128406 165794 58127 356761 60809 168942 464694 532017 395052 587763 445048 333570 427513 173222 459232 191519 334474 55648 195396 152720 596332 416467 410250 577638 174139 169563 71403 539048 PROLINE (M+NA)+ 2959 PROMETRYN (M+H)+ 24537 PROPIONYLCARNITINE (*) (M+H)+ 93773 155353 212348 198944 239939 215368 261249 416471 487340 570941 348252 932496 497124 546931 218009 256845 163411 19522 685362 264853 459419 166158 774938 472882 789422 832076 303812 171173 88043 793432 141230 402416 PROSTAGLANDIN E2 (M+H)+[-H2O] 1179 75089 PROSTAGLANDIN E2 (M+NA)+ 1779 PROTOPORPHYRIN (M+H)+ 6504 4497 6782 9992 25821 7889 22212 22746 14018 5412 5173 16491 5255 9391 20237 16549 18900 7336 8337 108633 26087 92458 PURINE (M+H)+ 8934 PYRIDOXAL #2 (M+H)+ 12606 23297 36678 44530 35748 QUINIC ACID (M+NA)+ 1436 RAFFINOSE (M+K)+ 7601 RAFFINOSE (M+NA)+ 14914 21095 21593 101932 106644 7973 14835 52156 320280 9350 11988 7810 5013 12426 19077 9348 117671 15678 11447 5842 14230 9133 28003 22457 13330 15170 7981 12945 7135 23579 21197 RETINOIC ACID (M+H)+ 11471 RETINOIC ACID (M+NA)+ 6540 5090 1195 6476 5307 7399 RIBITOL (M+NA)+ 4039 RIBOSE (M+NA)+ 81038 70661 79995 107652 52908 80226 103926 128846 45820 45250 65894 91573 102471 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 5674 3095 1000 2276 6110 7701 8475 SALSOLINOL (M+H)+ 7454 9208 5358 2075 1308 7414 1203 1814 7121 3363 1066 SARCOSINE (M+H)+ 5773 6759 22051 29754 19937 4590 2434 25976 SEBACIC ACID (M+H)+[-H2O] 1908 SEBACIC ACID (M+NA)+ 28699 13604 29300 4643 12242 20068 34188 13243 66659 SELENOCYSTAMINE (M+H)+ 2775 SELENOMETHIONINE (M+H)+ 5653 2180 4643 2486 2901 2782 2486 1950 2253 6694 3193 SERINE (M+H)+ 19384 30839 28740 27236 28279 22511 9708 11419 22488 8565 5587 9709 21293 SEROTONIN (M+H)+ 394334 102586 972381 192318 202784 185770 113282 193313 37180 113557 220129 662361 75572 92026 324128 251551 SEROTONIN (M+NA)+ 18109 1877 SHIKIMIC ACID (M+H)+[-H2O] 27863 21250 27722 44262 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 4663 32467 14725 3598 16226 13709 6471 15221 11244 31315 3027 6637 20027 7578 11775 1375 7467 9091 11694 SPERMIDINE (M+H)+ 46668 30343 49633 36965 32028 22369 31422 95693 139741 17677 66769 29874 43590 41798 93623 145181 50369 104047 41568 333693 747940 52763 126480 49673 415129 40477 48809 53475 83981 243930 481966 SPERMIDINE (M+NA)+ 1333 SPERMINE (M+H)+ 18702 12035 14480 7555 5356 5240 7649 11730 14940 3694 17793 5985 3215 2529 10675 19061 8432 33781 9440 126136 170967 18168 9859 8443 47650 11790 3995 5029 5908 28662 55192 SQUALENE (M+K)+ 71035 STACHYOSE (M+NA)+ 8262 17809 9108 35921 23362 2037 6172 56516 10362 2277 1983 1678 1095 2095 21915 2672 1598 1095 5225 19790 1856 1590 3046 1348 2733 2553 2300 STEAROYLCARNITINE (*) (M+H)+ 59088 37281 46408 17091 26458 14682 34782 11558 8428 2847 25051 9237 14063 6838 4866 7566 26308 5407 16658 13955 SUBERIC ACID (M+NA)+ 7145 5306 4585 SUCROSE (M+NA)+ 91377 158636 77520 260117 187022 426720 285738 59626 69708 407721 33114 85597 55567 27413 440427 28398 117942 31083 22334 32792 58327 76854 645114 34906 59038 64145 89531 102260 47929 112450 37005 SULFADIMETHOXINE (M+H)+ 27270 11690 13197 17568 18594 15479 12556 13414 13135 11130 10945 9499 10496 11935 7060 6275 5443 6694 5891 2496 5537 4532 4295 4921 4880 3176 6246 4148 1841 4873 4560 3712 SULFADIMETHOXINE (M+NA)+ 5027 6380 TAURINE (M+NA)+ 6648 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 22078 TAUROCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 41633 8313 16532 28737 13381 87530 25045 50664 26803 41912 45858 59661 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 126841 51132 35593 45826 154066 51200 93063 129364 63340 54830 142399 73514 59455 9404 15351 37824 346681 136461 39534 250776 98950 84486 52296 39935 165427 65037 17764 239997 265256 56695 206991 47153 TAUROCHOLIC ACID (M+H)+[-H2O] 8994 8374 6266 41873 11344 4714 8119 20972 TAUROCHOLIC ACID (M+NA)+ 4382 5245 TAUROLITHOCHOLIC ACID (M+H)+ 15278 7267 8702 9599 24136 4985 26577 15647 TAUROLITHOCHOLIC ACID (M+H)+[-H2O] 29002 7378 27812 7499 32967 TAUROLITHOCHOLIC ACID (M+NA)+ 3486 7302 16800 TESTOSTERONE (M+NA)+ 2530 TETRADECENOYLCARNITINE (*) M+ 6159 THEOBROMINE (M+H)+ 4279 THEOBROMINE (M+NA)+ 4143 4603 2816 3067 THEOPHYLLINE (M+NA)+ 9164 2265 THIAMIN MONOPHOSPHATE (M+H)+ 1230 THREONINE (M+H)+[-H2O] 44630 45670 54479 52835 55458 9614 47369 19316 46997 55752 49372 39035 20800 52530 14602 54322 46085 43492 29810 47898 45387 51172 43408 35712 32064 32548 45280 67031 THROMBOXANE B2 (M+NA)+ 100236 26960 16311 113761 16457 59915 THYMIDINE (M+H)+ 4916 4671 3491 3452 2087 THYMIDINE (M+NA)+ 17535 28038 26941 31317 32724 26800 15219 17569 12845 9546 17648 7327 16401 7070 16063 3489 24005 14772 14722 9618 13630 10008 18622 22168 22422 13161 11720 8737 10761 14534 12326 12897 TRANS-4-HYDROXYPROLINE (M+H)+ 109486 149968 104656 146031 370175 214364 393383 213990 95560 331520 255450 413611 374495 141656 174063 77727 203976 385358 72950 310383 82546 TRANS-ACONITIC ACID (M+NA)+ 10301 6864 8215 20424 TRIMETHYLAMINE (M+H)+ 7632 TRYPTOPHAN (M+H)+ 22100000 32800000 31500000 33100000 34300000 21700000 26200000 23300000 13600000 16200000 21000000 14600000 13200000 10300000 16300000 7837924 21000000 15700000 16100000 17100000 13300000 13400000 17700000 15100000 22000000 16800000 17600000 9216911 11400000 10800000 19200000 13700000 TRYPTOPHAN (M+NA)+ 424838 566836 519443 440389 577745 399963 460778 420212 301235 342556 412501 329640 341815 266403 368047 207782 430442 379799 368208 453470 346838 302486 411246 357205 510694 416499 409154 233812 274026 253001 390746 296742 TRYPTOPHANAMIDE (M+H)+ 7135 5645 1321 2283 4296 2729 1714 TRYPTOPHANAMIDE (M+NA)+ 1982 3845 4173 3139 TYROSINE (M+H)+ 9594292 11400000 12300000 9446078 10100000 7347849 12300000 12900000 7158746 9371405 13100000 7780757 5992984 4870878 6258730 4869407 9037172 544295 7220823 6908365 5132933 8190165 4126752 7029457 7305757 11800000 7803889 13900000 4373824 5055114 9404112 6913799 8852365 TYROSINE (M+NA)+ 278928 454128 465872 127609 371312 312582 342958 415750 99604 131788 302068 107167 90414 76274 98717 71666 128385 7398 167017 142498 101861 189781 59678 235705 142467 154866 164703 241394 52890 113044 173827 182576 53879 URACIL (M+H)+ 18219 11567 57047 9820 URACIL 5-CARBOXYLIC ACID (M+H)+ 3187 URIC ACID (M+H)+ 46498 140099 49657 71393 22442 83934 63169 76626 50406 358393 108798 81598 134421 133462 26568 98985 189585 66623 URIDINE (M+H)+ 13162 13400 15869 18768 16824 20153 26622 9462 31881 14298 13814 27534 28206 33437 34051 46782 8105 37174 36292 17348 33747 38467 24737 106887 14416 18704 18040 24111 42579 36055 URIDINE (M+NA)+ 25639 33615 33258 51625 43385 17468 41450 23728 21752 12615 19860 13318 31708 27317 49184 13353 47882 38959 28339 27062 33974 36539 36899 60882 13953 29245 15854 23091 26351 59116 47619 16833 URIDINE-5-MONOPHOSPHATE #2 (M+NA)+ 3738 URIDINE-5-MONOPHOSPHATE (M+H)+ 7284 14145 36524 42413 54906 56927 66820 52714 15984 47274 49013 11845 50683 47893 29587 URIDINE-5-MONOPHOSPHATE (M+NA)+ 3738 1303 UROCANIC ACID (M+H)+ 192392 29982 47916 55389 21346 115028 32096 155304 VALINE (M+H)+ 12194 VALINE (M+NA)+ 221371 297683 246963 195243 243723 168429 175238 183461 117444 215343 230407 174592 153863 76953 274674 196922 179735 164901 180031 67065 215111 45837 94303 214411 180420 182702 129589 409332 70027 XANTHINE (M+H)+ 947112 1110928 793855 129370 356859 626777 298542 638224 706361 49995 695400 693824 476613 531981 556089 532225 616819 489469 626738 599888 XANTHOSINE (M+H)+ 4513 8417 6139 10143 7226 10106 6246 2273 4928 10703 13301 5525 3178 10935 12248 9685 6524 5601 33477 11502 20285 7635 39554 2398 1580 2753 2738 10046 5267 XANTHOSINE (M+NA)+ 5860 7115 5915 11329 1008 XANTHURENIC ACID (M+H)+ 14968 132231 102195 ZEATIN [ISTD] (M+H)+ 1082276 1082496 1097790 1204061 1122576 957896 1015349 976612 1064620 1087450 1079886 1087520 1084226 1126822 1089651 1093146 1041902 1178888 1120553 1019085 1057118 1043743 1088333 1095937 1028682 1067604 1088203 1090017 1077270 1054830 1073110 1021550 1041539 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLADENOSINE (M+H)+ 281.1132 3.082 27476 1-METHYLNICOTINAMIDE M+ 137.0697 0.616 457 1-METHYLXANTHINE (M+H)+ 166.0483 2.57 80220 1-METHYLXANTHINE (M+NA)+ 166.0485 2.566 80220 1-PHENYLETHANOL (M+H)+[-H2O] 122.0733 2.902 7409 10-HYDROXYDECANOIC ACID (M+NA)+ 188.1437 13.523 6991989 11-DEOXYCORTICOSTERONE (M+NA)+ 330.2252 17.042 6166 16:0 LYSO PC (M+H)+ 495.3336 22.294 460602 16:0 LYSO PC (M+NA)+ 495.3338 22.28 460602 16:0-18:0 PC (M+H)+ 761.5945 25.538 18631368 16:0-18:0 PC (M+NA)+ 761.6042 25.524 18631368 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 330.219 17.647 6238 17BETA-HYDROXYANDROSTAN-3-ONE (M+NA)+ 290.2223 18.496 10635 18:0 LYSO-PE (2M+H)+ 481.3109 22.617 9547068 18:0 LYSO-PE (2M+NA)+ 481.3085 22.735 9547068 18:0 LYSO-PE (M+H)+ 481.3174 22.716 9547068 18:0 LYSO-PE (M+NA)+ 481.3218 22.72 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (M+NA)+ 307.0508 0.744 13945 2'-DEOXYINOSINE (2M+NA)+ 252.0885 2.138 65058 2'-DEOXYINOSINE (M+H)+ 252.0888 2.142 65058 2'-DEOXYINOSINE (M+NA)+ 252.0901 2.137 65058 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ 141.0184 0.629 1015 2-AMINOPHENOL (M+H)+ 109.0524 1.069 5801 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0673 0.711 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 118.0634 3.552 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 150.0321 3.425 11427 2-METHOXYESTRADIOL (M+H)+[-H2O] 302.1869 17.177 66414 2-METHYLMALEIC ACID #2 (M+H)+ 130.0272 2.448 643798 20:0 LYSO PC (M+H)+ 551.3966 22.984 24779473 20:0 LYSO PC (M+NA)+ 551.397 22.98 24779473 24:0 SM (D18:1/24:0) (M+H)+ 814.6952 27.928 44260127 24:0 SM (D18:1/24:0) (M+NA)+ 814.6939 27.957 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3556 22.796 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 182.0572 3.917 440177 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 153.0405 1.05 65083 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0633 1.727 64956 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0389 0.936 439774 3-DEHYDROSHIKIMIC ACID (M+NA)+ 172.0404 0.835 439774 3-DEHYDROXYCARNITINE (M+H)+ 145.1074 0.7 725 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O] 162.052 1.687 1662 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 162.0521 1.662 1662 3-HYDROXYANTHRANILIC ACID (M+H)+ 153.0433 2.971 86 3-HYDROXYKYNURENINE (M+H)+ 224.0802 1.243 11811 3-HYDROXYMORPHINAN (M+H)+ 243.1579 7.311 5463854 3-HYDROXYPHENYLACETATE #2 (M+H)+ 152.0462 8.883 12122 3-METHOXYTYROSINE (M+H)+ 211.0833 2.044 9307 3-METHYLBUTANOL (M+NA)+ 88.0901 8.436 31260 3-METHYLHISTAMINE (M+H)+ 125.0933 0.509 69520 3-METHYLXANTHINE (M+H)+ 166.0493 2.216 70639 3-NITRO-L-TYROSINE (M+H)+ 226.0592 2.868 65124 3-UREIDOPROPIONIC ACID (M+H)+ 132.0511 0.834 111 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 145.0744 1.859 18189 4-ACETAMINOPHEN SULFATE (M+H)+ 231.0209 2.394 83939 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 184.0746 2.378 688030 4-HYDROXYBENZALDEHYDE (M+H)+ 122.0367 5.077 126 4-METHYL-2-OXOVALERIC ACID (M+NA)+ 130.0635 4.841 70 4-METHYLCATECHOL (M+NA)+ 124.0547 2.601 9958 4-PYRIDOXIC ACID (M+H)+ 183.0516 1.946 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0458 5.066 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0902 4.569 439176 5-AMINOLEVULINIC ACID (M+NA)+ 131.0574 0.683 137 5-AMINOPENTANOIC ACID (M+H)+ 117.078 0.698 138 5-HYDROXYTRYPTOPHAN (2M+H)+ 220.0858 1.812 439280 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0814 1.826 439280 5-OXOPROLINE (M+H)+ 129.0443 1.223 7405 5-VALEROLACTONE (M+H)+ 100.0523 2.277 10953 ABRINE (M+H)+ 218.1014 3.722 160511 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0634 3.056 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.0633 3.003 1983 ACETOACETIC ACID (M+H)+ 102.0316 2.652 96 ACETOACETYL-COA (M+H)+ 851.1284 21.004 92153 ACETYLCARNITINE (M+H)+ 203.1153 0.929 18230 ACETYLCHOLINE M+ 146.1167 3.963 187 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0642 0.946 6083 ADIPIC ACID (M+H)+ 146.0554 3.682 196 ADIPIC ACID (M+NA)+ 146.0589 3.591 196 ADP-RIBOSE (M+H)+ 559.0792 0.676 33576 AHBA (M+H)+ 153.0412 1.149 127115 AICAR (M+H)+ 338.0642 0.744 65110 ALANINE (M+H)+ 89.0467 1.097 5950 ALDOSTERONE (M+NA)+ 360.1889 12.789 5839 ALLANTOIN (M+H)+ 158.0457 0.643 439714 ALLANTOIN (M+NA)+ 158.0447 0.665 439714 ALLOPREGNANOLONE (M+NA)+ 318.2621 20.888 92787 ALPHA-D-GALACTOSE 1-PHOSPHATE (M+NA)+ 260.029 0.577 123912 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 146.0213 1.051 51 ALPHA-TOCOPHEROL (M+H)+ 430.3805 24.625 14985 ANDROSTERONE (M+NA)+ 290.2301 19.683 5879 ARACHIDONYLCARNITINE (*) M+ 504.4133 23.506 101431140 ASPARAGINE (M+H)+ 132.0515 0.664 6267 ASPARTIC ACID (M+NA)+ 133.0355 0.638 5960 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 240.121 0.679 112072 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ 240.1257 0.716 112072 BILIVERDIN (M+H)+ 582.249 18.566 5280353 BILIVERDIN (M+NA)+ 582.2506 18.689 5280353 BIOTIN (M+H)+[-H2O] 244.0928 6.21 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2781 23.135 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2783 23.134 8343 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ 498.1053 1.075 90657696 BIURET (M+H)+ 103.039 0.775 7913 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 643.4949 23.235 46891735 CAFFEIC ACID (M+H)+ 180.0452 5.199 1549111 CAFFEIC ACID (M+H)+[-H2O] 180.0439 5.195 1549111 CAFFEINE (M+H)+ 194.0807 5.77 2519 CAFFEINE (M+NA)+ 194.0797 5.766 2519 CALCIDIOL (M+H)+ 400.3297 22.495 5283731 CALCIDIOL (M+H)+[-H2O] 400.3284 22.619 5283731 CALCIDIOL (M+NA)+ 400.3338 22.523 5283731 CARNITINE (M+H)+ 161.1039 0.634 10917 CARNOSINE (M+H)+ 226.1075 0.624 439224 CHLORPHENIRAMINE (M+H)+ 274.1247 8.937 2725 CHOLESTEROL (M+H)+[-H2O] 386.3557 24.702 5997 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 466.3113 23.893 65076 CHOLIC ACID (M+NA)+ 408.2832 20.421 221493 CHOLINE M+ 104.1075 0.616 305 CHOLINE PHOSPHATE (M+H)+ 183.0659 0.637 1014 CHOLINE PHOSPHATE (M+NA)+ 183.0629 0.671 1014 CITRIC ACID (M+H)+[-H2O] 192.0253 1.049 311 CITRIC ACID (M+NA)+ 192.0275 1.048 311 CITRULLINE (M+H)+ 175.0955 0.701 9750 CITRULLINE (M+NA)+ 175.0952 0.678 9750 CMP (M+H)+ 323.0538 0.847 6131 CORTISOL (M+NA)+ 362.2119 13.884 5754 CORTISOL 21-ACETIC ACID (M+H)+[-H2O] 404.2182 15.733 5744 CORTISOL 21-ACETIC ACID (M+NA)+ 404.2217 15.742 5744 CREATINE (M+H)+ 131.0703 0.697 586 CREATININE (M+H)+ 113.0575 0.724 588 CYCLOPENTANONE (2M+K)+ 84.0575 3.313 8452 CYSTATHIONINE (M+H)+ 222.0654 0.649 439258 CYSTATHIONINE (M+NA)+ 222.0646 0.667 439258 CYSTEIC ACID (M+H)+ 187.0171 0.657 72886 CYSTINE (M+NA)+ 240.0203 0.677 6857538 CYTIDINE (2M+H)+ 243.083 0.692 6175 D-GALACTOSAMINE (M+H)+ 179.0788 0.693 3034366 D-GALACTOSAMINE (M+H)+[-H2O] 179.0829 0.673 3034366 D-GALACTOSAMINE (M+K)+ 179.0816 0.668 3034366 D-GLUCOSE 6-PHOSPHATE (M+NA)+ 260.029 0.676 5958 DECANOIC ACID (2M+NA)+ 172.1453 22.792 2969 DECANOYLCARNITINE (*) (M+H)+ 315.2389 15.107 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.2251 13.766 57357170 DEHYDROEPIANDROSTERONE (M+H)+ 288.206 17.268 5881 DEOXYADENOSINE (M+H)+ 251.1025 1.898 13730 DEOXYCHOLIC ACID (M+H)+ 392.292 21.483 222528 DEOXYCHOLIC ACID (M+H)+[-H2O] 392.2922 21.623 222528 DEOXYCHOLIC ACID (M+NA)+ 392.2938 21.5 222528 DEOXYCORTICOSTERONE ACETATE (M+NA)+ 372.2239 19.09 5952 DEOXYCYTIDINE (M+NA)+ 227.0912 0.953 13711 DEOXYURIDINE (M+NA)+ 228.0768 1.727 13712 DEPHOSPHO-COA (M+H)+ 687.1623 3.675 444485 DESMOSTEROL (M+H)+[-H2O] 384.3397 24.264 439577 DIHYDROOROTIC ACID (M+H)+ 158.0318 0.665 1149667 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5082 26.153 644078 DODECENOYLCARNITINE (*) II M+ 342.2632 16.743 53481671 DODECENOYLCARNITINE (*) M+ 342.2591 16.271 53481671 DOXYLAMINE (M+H)+ 270.1707 5.976 3162 DUMP (M+H)+ 308.0409 0.966 65063 EICOSANOYLCARNITINE (*) (M+H)+ 455.3941 22.163 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.3743 21.964 71464507 ELAIDIC ACID (M+H)+ 282.2568 22.965 637517 ELAIDIC ACID (M+NA)+ 282.2537 22.96 637517 EPIANDROSTERONE (M+H)+[-H2O] 290.2237 18.28 441302 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3466 20.031 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3464 20.032 115196 EPINEPHRINE (M+H)+ 183.0862 0.618 5816 EPINEPHRINE (M+H)+[-H2O] 183.0859 0.894 5816 ERUCIC ACID (M+NA)+ 338.3118 23.542 5281116 ESTRADIOL-17ALPHA (M+H)+[-H2O] 272.1744 16.788 68570 ESTRONE (M+H)+ 270.1609 16.492 5870 ETHANOLAMINE PHOSPHATE (M+H)+ 141.0216 0.664 1015 ETHYLMALONIC ACID (M+NA)+ 132.0419 2.691 11756 FERULATE #2 (M+H)+ 194.0588 8.079 445858 FERULATE #2 (M+H)+[-H2O] 194.0588 8.081 445858 FLAVIN ADENINE DINUCLEOTIDE (M+H)+ 785.1543 6.297 643975 FLUCYTOSINE (M+H)+ 129.0322 0.689 3366 GALACTURONIC ACID (M+NA)+[-H2O] 194.0427 0.725 84740 GAMMA-BUTYROLACTONE (M+H)+ 86.0369 2.124 7302 GAMMA-LINOLENIC ACID (M+NA)+ 278.2236 22.881 5280933 GLUCOSAMINIC ACID (M+NA)+ 195.0769 0.679 73563 GLUCOSE (2M+NA)+ 180.0622 0.66 5793 GLUCOSE (M+NA)+ 180.0634 0.681 5793 GLUCURONIC ACID (M+NA)+ 194.0407 0.672 94715 GLUTAMIC ACID (M+H)+ 147.0513 0.642 33032 GLUTAMIC ACID (M+H)+[-H2O] 147.0519 0.638 33032 GLUTAMINE (M+NA)+ 146.0676 0.616 5961 GLUTARIC ACID (M+NA)+ 132.0428 2.125 743 GLUTARYLCARNITINE (*) (M+H)+ 275.1352 1.896 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1518 1.401 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1465 1.399 65359 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2439 22.154 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2456 22.158 79050 GLYCINE (M+H)+ 75.0329 0.712 750 GLYCOCHOLIC ACID (2M+NA)+ 465.3108 18.944 10140 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 433.3157 21.638 115245 GLYCOLITHOCHOLIC ACID (M+NA)+ 433.3243 21.608 115245 GLYCOLITHOCHOLIC ACID (M+NA)+[-H2O] 433.3177 21.572 115245 GUANIDINOACETIC ACID (M+H)+ 117.0533 0.686 763 GUANINE (2M+NA)+ 151.0479 0.849 764 GUANINE (M+H)+ 151.0473 0.869 764 GUANINE (M+NA)+ 151.0485 0.881 764 GUANOSINE (M+H)+ 283.092 1.873 6802 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (M+NA)+ 589.0835 1.025 451 HEXANOYLCARNITINE (*) M+ 260.1865 7.153 3246939 HOMOCYSTINE (M+H)+ 268.0527 0.708 10010 HOMOGENTISIC ACID (M+H)+ 168.0402 2.144 780 HOMOGENTISIC ACID (M+H)+[-H2O] 168.0398 2.167 780 HOMOSERINE (M+H)+ 119.0572 0.682 12647 HOMOSERINE (M+NA)+ 119.0568 0.618 12647 HOMOVANILLIC ACID (M+H)+ 182.0574 5.869 1738 HOMOVANILLIC ACID (M+NA)+ 182.0565 5.886 1738 HYPOXANTHINE (M+H)+ 136.0386 1.105 790 HYPOXANTHINE (M+NA)+ 136.0387 1.073 790 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1039 13.009 10444113 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 236.1036 13.037 10444113 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0685 1.804 800 INOSINE (M+H)+ 268.0816 1.879 6021 INOSINE (M+NA)+ 268.0813 1.857 6021 INOSINE 5'-PHOSPHATE (M+H)+ 348.0481 0.987 8582 INOSINE 5'-PHOSPHATE (M+NA)+ 348.0534 0.984 8582 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.846 168379 ISOLEUCINE (M+H)+ 131.0947 1.535 6306 ISOLEUCINE (M+NA)+ 131.0937 1.54 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1629 4.589 169235 ITACONIC ACID (M+H)+[-H2O] 130.027 1.925 811 KYNURENIC ACID (M+H)+ 189.0421 5.016 3845 KYNURENINE (M+H)+ 208.0847 2.239 161166 KYNURENINE (M+NA)+ 208.0847 2.229 161166 L-ALLOTHREONINE (M+H)+[-H2O] 119.0579 0.615 99289 L-ARGININE (M+H)+ 174.1112 0.616 6322 L-ARGININE (M+NA)+ 174.1116 0.594 6322 L-HISTIDINE (M+H)+ 155.0702 0.559 6274 L-HISTIDINE (M+NA)+ 155.0696 0.62 6274 L-HISTIDINOL (M+H)+ 141.0903 0.507 165271 L-HISTIDINOL (M+NA)+ 141.0915 0.648 165271 L-METHIONINE SULFOXIMINE (M+NA)+ 180.0602 0.646 89034 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0848 3.686 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+ 138.047 5.378 227 LANOSTEROL (M+NA)+ 426.378 23.715 246983 LAUROYLCARNITINE (M+H)+ 343.2724 17.829 168381 LEUKOTRIENE B4 (M+H)+ 336.2279 20.661 5280492 LEUKOTRIENE B4 (M+H)+[-H2O] 336.2307 20.683 5280492 LEUKOTRIENE B4 (M+NA)+ 336.2323 20.693 5280492 LITHOCHOLIC ACID (M+NA)+ 376.2911 22.322 9903 LYSINE (M+H)+ 146.1057 0.524 5962 LYSINE (M+NA)+ 146.1054 0.54 5962 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 168.0398 2.088 86957 M-HYDROXYMANDELIC ACID (M+NA)+[-H2O] 168.0439 1.952 86957 MALEIC ACID (M+H)+ 116.0115 0.91 444266 MALIC ACID (M+NA)+ 134.0212 0.79 222656 MANNITOL (M+H)+[-H2O] 182.0794 0.7 6251 MANNITOL (M+NA)+ 182.0764 0.663 6251 MELATONIN (M+NA)+ 232.1224 8.705 896 METHIONINE (M+H)+ 149.0509 0.991 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0787 0.807 94214 METHYL JASMONATE (M+H)+ 224.1417 16.043 5281929 METHYL JASMONATE (M+NA)+ 224.1418 15.952 5281929 METHYLMALONIC ACID (M+NA)+ 118.0264 1.358 487 MEVALONIC ACID (M+NA)+ 148.0736 1.505 439230 MIMOSINE (M+H)+ 198.0616 0.648 440473 MYRISTOYLCARNITINE (*) (M+H)+ 371.3027 19.556 3413344 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.0872 0.634 64969 N-ACETYL-ASPARTIC ACID (M+NA)+ 175.0493 0.991 65065 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] 221.0904 0.681 446101 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1013 7.886 439917 N-ACETYL-DL-METHIONINE (M+H)+ 191.0616 4.165 448580 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0611 4.169 448580 N-ACETYL-DL-METHIONINE (M+NA)+ 191.0619 4.171 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0529 0.906 65249 N-ACETYL-DL-SERINE (M+NA)+ 147.0515 0.849 65249 N-ACETYL-GLUTAMIC ACID (M+H)+ 189.0606 1.332 185 N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O] 189.064 1.305 185 N-ACETYL-GLUTAMIC ACID (M+NA)+ 189.0653 1.334 185 N-ACETYL-L-ALANINE (M+NA)+ 131.0562 1.469 88064 N-ACETYL-L-LEUCINE (M+H)+ 173.1054 6.998 75619 N-ACETYL-L-LEUCINE (M+NA)+ 173.1056 7.003 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.089 7.605 74839 N-ACETYLGLYCINE (M+NA)+ 117.0418 0.923 1097 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1042 0.738 444885 N-ACETYLNEURAMINIC ACID (M+NA)+ 309.1113 0.677 444885 N-ACETYLSEROTONIN (2M+NA)+ 218.1012 5.021 903 N-ACETYLSEROTONIN (M+H)+ 218.1046 5.047 903 N-ACETYLSEROTONIN (M+NA)+ 218.1063 5.043 903 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 188.1154 0.652 92907 N-AMIDINO-ASPARTIC ACID (M+H)+ 175.0621 0.675 439918 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0994 7.841 13017 N-FORMYLGLYCINE (M+H)+ 103.0285 0.775 75606 N-METHYL-ASPARTIC ACID (M+NA)+ 147.0509 0.609 4376 N-METHYL-GLUTAMIC ACID (M+H)+[-H2O] 161.0692 1.848 439377 N-METHYL-GLUTAMIC ACID (M+NA)+[-H2O] 161.0697 1.862 439377 N-METHYLNICOTINIC ACID (2M+H)+ 137.045 0.638 5570 N-METHYLTRYPTAMINE (M+NA)+ 174.1139 3.927 6088 N-OLEOYLGLYCINE (M+H)+ 339.2746 22.557 6436908 N-OLEOYLGLYCINE (M+NA)+ 339.2779 22.576 6436908 NAD (M+H)+ 663.1023 1.03 5893 NAD (M+NA)+ 663.0994 1.019 5893 NAPROXEN (M+H)+ 230.0898 15.587 156391 NICOTINAMIDE (M+H)+ 122.0476 1.108 936 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ 334.0592 0.679 14180 NICOTINAMIDE MONONUCLEOTIDE (M+NA)+ 334.053 0.888 14180 NICOTINE (M+H)+ 162.1131 1.185 157672 NICOTINIC ACID (M+H)+ 123.0332 0.991 938 NORADRENALINE (M+H)+ 169.0751 0.681 951 NORADRENALINE (M+H)+[-H2O] 169.071 0.591 951 O-PHOSPHO-DL-SERINE (2M+H)+ 185.0108 0.725 106 O-PHOSPHO-DL-SERINE (2M+NA)+ 185.0073 0.765 106 O-SUCCINYL-L-HOMOSERINE (M+H)+ 219.0781 0.838 439406 OCTACOSANOIC ACID (M+H)+ 424.4261 23.265 10470 OLEAMIDE (M+H)+ 281.271 22.652 5283387 OLEAMIDE (M+NA)+ 281.2707 22.652 5283387 OLEIC ACID (M+H)+ 282.255 22.562 445639 OLEIC ACID (M+NA)+ 282.2538 22.568 445639 OLEOYL-GLYCEROL (M+H)+ 356.2926 22.749 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2898 22.748 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2936 22.744 5319879 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 216.1718 17.038 79034 OMEGA-HYDROXYDODECANOIC ACID (M+NA)+ 216.1738 16.944 79034 OMEPRAZOLE (M+H)+ 345.1092 11.073 4594 OPHTHALMIC ACID (M+H)+ 289.1264 1.246 7018721 ORNITHINE (M+H)+ 132.0897 0.524 6262 OROTIC ACID (M+H)+ 156.0187 0.857 967 PANTOTHENIC ACID (M+H)+ 219.1109 3.374 6613 PANTOTHENIC ACID (M+NA)+ 219.111 3.383 6613 PHENETHYLAMINE (M+H)+ 121.0873 2.896 1001 PHENYLACETIC ACID (M+H)+ 136.0525 3.941 999 PHENYLALANINE (M+H)+ 165.0779 2.465 6140 PHENYLALANINE (M+NA)+ 165.0771 2.528 6140 PIMELIC ACID (M+H)+[-H2O] 160.0741 5.695 385 PIMELIC ACID (M+NA)+ 160.0766 5.676 385 PIPECOLIC ACID (M+H)+ 129.0777 0.955 849 PIPECOLIC ACID (M+NA)+ 129.0772 0.956 849 PREGNENOLONE (M+H)+[-H2O] 316.237 20.267 8955 PREGNENOLONE (M+NA)+ 316.2434 20.215 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1028 0.634 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+NA)+ 162.1014 0.619 83228 PROGESTERONE (M+H)+ 314.2205 19.687 5994 PROLINE (M+H)+ 115.0623 0.723 145742 PROLINE (M+NA)+ 115.0612 0.628 145742 PROMETRYN (M+H)+ 241.1362 15.226 4929 PROPIONYLCARNITINE (*) (M+H)+ 217.1313 1.655 107738 PROSTAGLANDIN E2 (M+H)+[-H2O] 352.2235 16.785 5280360 PROSTAGLANDIN E2 (M+NA)+ 352.2243 16.858 5280360 PROTOPORPHYRIN (M+H)+ 562.2629 22.947 4971 PURINE (M+H)+ 120.0414 1.398 1044 PYRIDOXAL #2 (M+H)+ 167.0562 1.951 1050 QUINIC ACID (M+NA)+ 192.0599 0.693 6508 RAFFINOSE (M+K)+ 504.1615 0.693 439242 RAFFINOSE (M+NA)+ 504.1632 0.683 439242 RETINOIC ACID (M+H)+ 300.2085 20.506 444795 RETINOIC ACID (M+NA)+ 300.2093 20.546 444795 RIBITOL (M+NA)+ 152.0662 0.631 94154 RIBOSE (M+NA)+ 150.052 0.69 5779 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1216 1.501 439155 SALSOLINOL (M+H)+ 179.0918 1.258 9158 SARCOSINE (M+H)+ 89.0475 0.721 1088 SEBACIC ACID (M+H)+[-H2O] 202.1193 12.761 5192 SEBACIC ACID (M+NA)+ 202.1232 12.8 5192 SELENOCYSTAMINE (M+H)+ 247.9334 0.518 115119 SELENOMETHIONINE (M+H)+ 196.996 1.287 105024 SERINE (M+H)+ 105.0418 0.998 617 SEROTONIN (M+H)+ 176.0951 1.778 5202 SEROTONIN (M+NA)+ 176.0934 1.684 5202 SHIKIMIC ACID (M+H)+[-H2O] 174.0511 0.934 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1019 0.665 439285 SPERMIDINE (M+H)+ 145.1577 0.525 1102 SPERMIDINE (M+NA)+ 145.1556 0.53 1102 SPERMINE (M+H)+ 202.2158 0.527 1103 SQUALENE (M+K)+ 410.3981 24.841 5280370 STACHYOSE (M+NA)+ 666.2139 0.683 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3585 21.657 52922056 SUBERIC ACID (M+NA)+ 174.0906 8.075 10457 SUCROSE (M+NA)+ 342.112 0.693 5988 SULFADIMETHOXINE (M+H)+ 310.0761 9.431 5323 SULFADIMETHOXINE (M+NA)+ 310.076 9.43 5323 TAURINE (M+NA)+ 125.0138 0.658 1123 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 499.3042 20.113 387316 TAUROCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 499.301 20.173 387316 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 499.2977 20.146 387316 TAUROCHOLIC ACID (M+H)+[-H2O] 515.2927 18.134 6675 TAUROCHOLIC ACID (M+NA)+ 515.2823 18.118 6675 TAUROLITHOCHOLIC ACID (M+H)+ 483.3113 21.789 439763 TAUROLITHOCHOLIC ACID (M+H)+[-H2O] 483.3055 21.768 439763 TAUROLITHOCHOLIC ACID (M+NA)+ 483.3091 21.732 439763 TESTOSTERONE (M+NA)+ 288.2054 17.419 6013 TETRADECENOYLCARNITINE (*) M+ 370.2905 18.938 22833575 THEOBROMINE (M+H)+ 180.0651 3.547 5429 THEOBROMINE (M+NA)+ 180.0629 3.474 5429 THEOPHYLLINE (M+NA)+ 180.0646 4.362 2153 THIAMIN MONOPHOSPHATE (M+H)+ 344.0691 0.678 3382778 THREONINE (M+H)+[-H2O] 119.0581 0.981 6288 THROMBOXANE B2 (M+NA)+ 370.2352 16.757 5283137 THYMIDINE (M+H)+ 242.089 2.7 5789 THYMIDINE (M+NA)+ 242.0901 2.836 5789 TRANS-4-HYDROXYPROLINE (M+H)+ 131.0575 0.686 5810 TRANS-ACONITIC ACID (M+NA)+ 174.0175 1.22 444212 TRIMETHYLAMINE (M+H)+ 59.0731 0.725 1146 TRYPTOPHAN (M+H)+ 204.0882 3.685 6305 TRYPTOPHAN (M+NA)+ 204.0876 3.682 6305 TRYPTOPHANAMIDE (M+H)+ 203.1066 2.728 439356 TRYPTOPHANAMIDE (M+NA)+ 203.1069 2.68 439356 TYROSINE (M+H)+ 181.0748 1.341 6057 TYROSINE (M+NA)+ 181.074 1.339 6057 URACIL (M+H)+ 112.0276 0.94 1174 URACIL 5-CARBOXYLIC ACID (M+H)+ 156.0171 1.074 6971263 URIC ACID (M+H)+ 168.0283 1.017 1175 URIDINE (M+H)+ 244.0705 1.388 6029 URIDINE (M+NA)+ 244.0697 1.387 6029 URIDINE-5-MONOPHOSPHATE #2 (M+NA)+ 324.0315 0.855 6030 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0358 0.896 6030 URIDINE-5-MONOPHOSPHATE (M+NA)+ 324.0315 0.773 6030 UROCANIC ACID (M+H)+ 138.0429 0.939 736715 VALINE (M+H)+ 117.0789 0.89 6287 VALINE (M+NA)+ 117.0787 0.883 6287 XANTHINE (M+H)+ 152.0345 1.292 1188 XANTHOSINE (M+H)+ 284.0771 2.367 64959 XANTHOSINE (M+NA)+ 284.0775 2.368 64959 XANTHURENIC ACID (M+H)+ 205.0382 4.555 5699 ZEATIN [ISTD] (M+H)+ 219.1126 3.956 449093 METABOLITES_END #END