#METABOLOMICS WORKBENCH araskind_20170619_184152 DATATRACK_ID:1062 STUDY_ID:ST000758 ANALYSIS_ID:AN001191 PROJECT_ID:PR000547 VERSION 1 CREATED_ON July 4, 2017, 2:54 pm #PROJECT PR:PROJECT_TITLE Caloric Restriction and Oxidative capactiy in rats PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY One year caloric restriction compared to ad lib feeding on metabolic and PR:PROJECT_SUMMARY clinical parameters to assess association with intrinsic oxidative capacity PR:INSTITUTE University of Michigan PR:DEPARTMENT UMich Internal Medicine PR:LABORATORY Burant Lab PR:LAST_NAME Burant PR:FIRST_NAME Chuck PR:ADDRESS 1500 E. Medical Center Drive Ann Arbor, MI 48109 PR:EMAIL burantc@umich.edu PR:PHONE 734 615-3481 #STUDY ST:STUDY_TITLE Effects of caloric restriction in HCR/LCR rats ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY One year caloric restriction (CR) compared to ad lib (AL) feeding on metabolic ST:STUDY_SUMMARY and clinical parameters to assess association with intrinsic oxidative capacity. ST:STUDY_SUMMARY High and low capacity running rats (HCR and LCR) were randomized to ad lib ST:STUDY_SUMMARY feeding vs. 40% caloric restriction starting at 8 weeks of age. Experiment was ST:STUDY_SUMMARY continued for 52 weeks when blood and tissue were collected. Exercise capacity, ST:STUDY_SUMMARY CLAMS assessment of fuel utilization and clinical parameters were determined at ST:STUDY_SUMMARY 8 weeks, 8 months and 12 months of age. Tissue was collected in the fed (2 hours ST:STUDY_SUMMARY after re-feeding) or fasted stated all groups. 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 7 ST:TOTAL_SUBJECTS 5 #SUBJECT SU:SUBJECT_TYPE Rat SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10114 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0012386 S00018536 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018537 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018538 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018539 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018540 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018541 Feeding:Fast | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018542 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018543 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018544 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018545 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018546 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012386 S00018547 Feeding:Fed | Group:LCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018548 Feeding:Fast | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018549 Feeding:Fast | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018550 Feeding:Fast | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018551 Feeding:Fast | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018552 Feeding:Fast | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018553 Feeding:Fed | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018554 Feeding:Fed | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018555 Feeding:Fed | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018556 Feeding:Fed | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012387 S00018557 Feeding:Fed | Group:HCR-AL SUBJECT_SAMPLE_FACTORS SU0012388 S00018558 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018559 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018560 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018561 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018562 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018563 Feeding:Fast | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018564 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018565 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018566 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018567 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018568 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012388 S00018569 Feeding:Fed | Group:LCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018570 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018571 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018572 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018573 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018574 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018575 Feeding:Fast | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018576 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018577 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018578 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018579 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018580 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU0012389 S00018581 Feeding:Fed | Group:HCR-CR SUBJECT_SAMPLE_FACTORS SU9999996 S00020152 Feeding:Pooled plasma | Group:Pooled plasma #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 S00018536 S00018537 S00018538 S00018539 S00018540 S00018541 S00018542 S00018543 S00018544 S00018545 S00018546 S00018547 S00018548 S00018549 S00018550 S00018552 S00018553 S00018554 S00018555 S00018556 S00018558 S00018559 S00018561 S00018562 S00018563 S00018564 S00018565 S00018566 S00018567 S00018568 S00018569 S00018570 S00018571 S00018572 S00018573 S00018574 S00018575 S00018576 S00018577 S00018578 S00018579 S00018580 S00018581 Factors Feeding:Fast | Group:LCR-AL Feeding:Fast | Group:LCR-AL Feeding:Fast | Group:LCR-AL Feeding:Fast | Group:LCR-AL Feeding:Fast | Group:LCR-AL Feeding:Fast | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fed | Group:LCR-AL Feeding:Fast | Group:HCR-AL Feeding:Fast | Group:HCR-AL Feeding:Fast | Group:HCR-AL Feeding:Fast | Group:HCR-AL Feeding:Fed | Group:HCR-AL Feeding:Fed | Group:HCR-AL Feeding:Fed | Group:HCR-AL Feeding:Fed | Group:HCR-AL Feeding:Fast | Group:LCR-CR Feeding:Fast | Group:LCR-CR Feeding:Fast | Group:LCR-CR Feeding:Fast | Group:LCR-CR Feeding:Fast | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fed | Group:LCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fast | Group:HCR-CR Feeding:Fed | Group:HCR-CR Feeding:Fed | Group:HCR-CR Feeding:Fed | Group:HCR-CR Feeding:Fed | Group:HCR-CR Feeding:Fed | Group:HCR-CR Feeding:Fed | Group:HCR-CR (-)-COTININE (CAS# 486-56-6); (M+H)+ 179456 251847 37117 196974 176606 402247 244204 235120 222021 86550 203102 115535 286714 183094 214572 313840 425031 109962 14000 29519 236893 261301 63116 79829 162985 96949 83103 197825 235665 46674 231365 194379 235700 336828 132225 114193 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 33789 30579 120117 29864 30943 28708 55274 30251 61414 53291 29639 32858 5633 49819 47194 50545 52281 44835 59232 62319 59898 65829 42506 56652 20540 108742 63901 76637 44115 70630 61820 41104 33358 51371 55398 26166 91188 44779 52005 74863 1640 58250 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 1515 6271 6786 1674 6051 2319 5286 2788 3216 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 3074 2624 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 1613612 1402396 2919777 1586091 1430159 1511774 1764501 1590597 1644033 1470084 1753790 1745256 1204266 1454433 1024566 1544253 1578298 1355048 1148047 1294791 1415736 1423726 1206904 1414120 1175134 2164083 1349672 1865235 1218946 1440232 1444906 1170573 1106835 1208498 1201126 1164302 949859 1608942 1093259 1320649 1639028 1491538 1043075 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 14447 25285 14036 11980 11963 14010 12957 12654 16451 13761 9579 13701 7966 11522 13457 13198 10348 12248 12178 12027 9403 11738 12243 16957 12573 14069 10598 13451 13644 10159 9263 11539 11699 10451 8060 17420 12948 13726 8665 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 4833 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 45036 42633 21359 46699 38420 44574 31368 29243 42825 32201 45100 50380 35214 27701 16501 20027 38818 55036 46406 23326 30275 39274 51017 39429 19978 10708 35671 22531 45988 60122 82202 54724 34213 52169 36509 34183 52720 18703 42463 38583 35102 78030 43776 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+H)+[-H2O] 1974 1539 1419 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 7620 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+H)+ 4827 6793 6087 7511 6076 6638 4237 5943 5376 9271 5359 8204 8293 8166 5271 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 86563 102535 61536 76754 99334 98082 73083 92806 68763 75882 99544 89432 83800 70628 51859 68329 80076 86149 137663 60558 67035 61576 92286 100573 116238 51142 87181 94651 90155 59051 79744 79447 82587 90438 79187 97486 114890 55965 104427 50160 121915 79287 63926 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 281241 344554 202130 278814 331614 327436 252210 326555 230182 277067 348225 300959 290192 264637 194969 240361 292511 307199 460453 217857 256357 223161 366390 352826 385996 163684 306723 316373 294356 230746 311076 292849 314731 341944 316027 366538 416309 233149 410890 202737 448120 296068 236994 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 882522 730127 569092 771143 670372 849173 751867 570081 544936 620571 652398 597056 497811 344263 611844 395923 614206 278988 443562 213077 412190 514279 475990 671408 631644 310202 477827 406500 332007 392360 512121 339595 251441 260889 288771 117924 184039 248850 136527 142189 212609 94797 90940 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 10400000 10100000 9154990 10400000 9918685 10400000 10200000 9573407 9648211 9857884 10100000 9884444 9645488 8395490 9963053 8627657 10200000 7727693 9453408 6624987 9309904 9789469 9939003 10800000 10400000 7885429 9644368 1686513 8755219 9446131 10900000 9016464 8010530 8099376 8536364 5124926 6941433 7629819 681620 5723740 7387318 4322202 3857258 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 1034 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 2260 1392 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 8287 3309 1859 1440 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 1513 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 5672 10377 8807 14030 9838 7907 10640 11845 10333 11218 15444 6520 2494 6766 3562 10231 9669 6089 8415 6820 5538 12866 21607 12055 12464 6586 8444 5330 7157 29842 5437 6972 3508 2354 9062 7372 10958 11235 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 33225 25577 37756 49497 49616 53468 35899 36596 35517 24522 38281 38583 38488 25516 38442 25457 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 10739 13522 13663 9673 7685 8915 7927 6431 8348 6599 11035 6865 15798 15452 11051 5512 11068 10751 19319 22016 24416 16026 16980 10800 14787 15106 3046 20572 23012 25033 14755 23932 21094 11976 21331 21283 15610 12936 10972 2-METHOXYESTRADIOL (CAS# 362-07-2); (M+H)+[-H2O] 1692 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 9847 7234 25120 9716 8482 8504 9533 5771 15355 13049 7904 8461 12023 18900 10181 15892 10429 9983 14410 14502 14133 4330 21897 16585 16052 8535 15374 15205 12251 7219 9212 6790 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 12675 8916 10678 6629 8343 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 25002 24418 375599 23747 193875 24859 223961 27954 206255 188789 30289 33137 170075 27686 164777 180755 205635 168875 169124 162151 175658 111781 150174 147423 321386 205467 253797 152565 188715 182894 153286 145789 124811 143112 2446 194390 164017 172351 181655 129989 161368 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 10209 9231 7309 9784 22662 4580 5660 7749 7081 6624 9565 7946 8490 5747 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 65811 75096 47115 105178 70043 92921 99419 72940 65843 76934 60299 76319 65834 70392 52713 8680 49161 47850 55758 35808 86515 93433 66980 66028 49985 20680 52964 50502 52357 64948 80033 71976 54383 69172 86577 42381 83877 35365 36134 65685 53344 76461 44539 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 21372 14383 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 9844 3552 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 1047 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 2552 3651 3359 9385 6680 5146 5148 2597 9927 1176 6785 2111 2726 3859 2607 6475 3321 7121 7860 6173 3774 8149 4348 5078 3576 1612 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 9264 12780 24828 19265 19183 23191 14108 18984 15609 17646 30956 29123 36103 32007 23002 32554 14089 33015 6827 8568 35477 5351 36922 29335 33177 19145 6372 25096 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 2747 5472 2843 1615 6182 7289 10211 7122 3353 7109 4272 5043 2929 3305 3044 7784 7457 9628 12580 1702 2242 2716 2186 7483 7461 14129 10792 6589 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 53645 89667 86457 39954 59978 149824 86649 99053 68378 93728 121442 37877 52298 43731 38170 28196 40692 57107 60128 41799 106442 123130 113095 61372 44244 48200 30554 60386 58152 72410 70515 98401 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+ 1882 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 34820 21870 19535 17003 15683 24022 13549 11913 23103 18359 12508 16619 21877 27855 13145 18876 41193 31602 27726 15545 10401 25516 20207 18854 36850 14112 16911 22347 26439 26011 23211 12426 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 9847 8141 25120 9685 8482 7369 9533 6894 15355 13049 8823 8471 12085 18900 10165 15892 10429 9983 14410 14448 14133 4330 21899 17721 17491 9471 15374 15158 12305 7192 9233 6790 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 1751 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 10497 7365 6512 9604 16280 9625 8815 10996 7047 7589 3781 9777 7930 9773 6130 5755 5713 15080 10560 7778 7256 12162 8256 7255 3485 11112 6934 11502 8067 3535 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 24250 28972 11126 24941 32095 26864 24419 31861 25755 40366 15902 13205 38471 17565 27148 16520 22739 24651 25176 23778 32283 17618 19822 31266 28198 16053 27273 15897 15334 13436 15348 19041 20835 23883 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 4468 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 1193 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 7446 6133 9393 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 20380 26311 12537 20681 16479 17531 17954 34332 27919 39043 28735 28534 13399 13103 28686 30356 29790 21315 16159 18621 24041 26547 24086 14841 21852 12631 26314 23115 33440 17281 21089 15676 26427 21506 15458 22205 26084 21789 33088 24448 29535 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 1083 4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+ 22329 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 1574 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 55820 75579 63174 45337 50699 24522 51637 78127 48559 22911 43556 45848 45278 48729 50956 45829 67633 24942 47292 76609 46600 47070 47971 22757 47186 47368 26015 43961 46605 25477 73055 24039 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 4816 3221 4338 4746 4727 5650 4522 7459 6628 6366 6634 19606 2812 4582 7275 2591 3355 5276 4210 4604 7301 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 1122 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 12050 7990 17851 9344 5281 2022 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 6964 2808 16482 6137 3174 1531 4577 12237 8203 15359 12199 3386 6160 13872 10235 17206 13481 27338 26784 10484 3420 13579 11522 10105 2482 11085 5193 8677 7742 4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+ 4145 1853 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 14153 61437 27665 18775 31081 19423 30594 12050 39853 28232 26554 15524 16484 59328 31338 25411 15520 20534 18606 31465 26761 19792 6948 31037 27826 15920 27797 22895 18347 25397 22314 10506 18481 13537 27924 13524 41748 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 21385 32095 34908 45428 5409 18047 11458 19822 31609 27273 13436 15348 24794 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 1441 7087 3019 2016 1180 2440 4321 2006 2723 2053 1214 2625 1220 2221 2527 2119 1579 3533 1097 3816 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 50822 54129 70753 39390 36789 26570 70106 62433 48070 89520 44411 33001 20776 34236 17383 37436 31441 36329 28984 21983 35756 19638 34291 22788 22324 32271 78208 21563 49426 77100 27458 21970 32661 15645 26487 24420 39061 37687 44812 54779 33114 55697 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 19117 6214 12478 12251 17431 27255 25220 25701 16907 17703 10431 19000 13506 34391 27306 17480 19292 16876 6618 2994 23348 16861 18668 16685 17985 15705 11812 18914 14734 10968 15261 28453 18167 28333 24369 33338 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 1676 1579 1525 2033 3591 2613 3649 2165 1677 1593 3356 1939 4946 4135 2466 1482 2410 1334 3024 2154 2189 1335 1981 1354 1683 2140 3633 2751 3707 5478 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 4816 4244 4338 4746 4727 5650 5923 7459 6628 6366 6634 19606 3816 4582 7275 2591 3355 5276 4210 4604 17538 7301 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 1758 1408 1667 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 3438567 1824561 9672579 1666623 2966800 1391895 5941097 2146953 2138689 1822281 2324155 2491065 1220451 170249 1121643 5747136 2234623 5071092 3581286 1515330 2223710 3527484 2885748 2169640 2854096 7572000 3791807 1524128 1187495 1576969 1294383 1011710 1795050 3435152 2574831 2316087 2701964 1635530 1397689 1316214 1357556 1144246 927753 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 1189 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 59664 116983 25131 105398 101380 327224 86788 87606 156262 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 5798 4784 2188 4364 2927 5624 6333 11568 6463 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 4636042 3230677 4412983 3239999 5843250 5831525 2679414 4985882 4793239 2542804 4729945 2993078 2467686 2410625 2938563 2615394 2108063 4972061 3759605 3561522 7012885 4327025 3937032 6381262 2015190 2821405 2263651 2680003 3033145 3025824 2898742 3143652 3334991 6978877 3737294 6274725 2354825 5232906 5187981 2993633 2781365 4748850 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 444641 212412 226876 219104 220789 163377 192699 176284 174526 175849 142787 139312 128879 425637 137744 108404 485073 284337 294464 303221 272187 226025 129311 110393 170152 211613 405186 235202 271954 235272 179640 399794 152772 183490 161158 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 2579 2620 2450 3481 2413 2104 3476 5034 1270 2688 2717 7943 4022 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 91437 69166 67082 81240 61986 112560 98103 52450 92778 82432 104878 96163 85999 50733 47230 57884 88869 48012 81547 66057 55044 86169 99013 87420 43615 25647 50979 53550 34583 82015 162638 43969 51023 68962 63741 46483 52935 53629 50278 43063 77154 64546 59269 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 10497 7365 6512 9604 16280 9625 8815 10996 7047 7589 3781 9777 7930 9773 6130 2683 6740 5713 15080 10560 6078 7256 12162 8256 7255 3485 11112 6934 11502 8067 3535 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 3950 2424 3662 4024 7389 5922 3348 3925 3671 5989 6210 6512 3341 3958 5725 3380 4006 3556 1110 3224 6297 3833 4937 5672 3921 ABRINE (CAS# 526-31-8); (M+H)+ 1065 1677 3880 1981 1153 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2509 1397 3228 2756 1222 2589 ACETOACETATE (CAS# 541-50-4); (M+H)+ 4173 3331 4422 3518 3285 3032 5014 3292 1729 3633 3595 2906 4809 4533 3555 5543 3680 5350 4912 3590 ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 5589 1489 39329 2035 4944 ACETYLCHOLINE (CAS# 51-84-3); M+ 3127 ADENINE (CAS# 73-24-5); (M+H)+ 16924 12454 3997 7996 14089 4595 3688 9105 3976 6444 7236 12482 4306 2663 4994 7138 14368 3712 3018 2252 ADENOSINE (CAS# 58-61-7); (M+H)+ 5505 10250 8777 12314 9384 7907 10617 11845 10311 9881 13700 6281 2339 6766 2672 10231 9669 5803 6333 6760 5538 12802 21574 11475 12464 6586 8444 5250 7065 29842 5371 6708 3508 3098 8690 7211 10583 9728 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 1793 2534 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 1016 1308 1205 1066 1114 1321 1228 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 9847 8141 25120 9685 8482 7369 9533 6894 15355 12163 8823 8471 12085 18900 10165 15892 10429 9983 14410 14448 14133 4330 21899 17721 17491 9471 15374 15158 12305 7275 9233 6790 AHBA (CAS# 76045-71-1); (M+H)+ 1047 ALANINE (CAS# 56-41-7); (M+H)+ 12780 6946 21917 11142 6360 8625 25853 6604 8886 23224 1872 8601 7986 7343 ALDOSTERONE (CAS# 52-39-1); (M+H)+ 2062 2080 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 1724 3450 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 13948 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 9264 12780 24828 19265 19183 23191 14108 40075 20628 18984 15609 17646 30956 29123 36103 32007 23002 32554 14089 33015 6827 8568 35477 5351 36922 29335 33177 19145 6372 25096 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 2666 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 4780 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 65185 65412 83019 79986 60634 67175 80739 80297 83584 60354 99089 93528 81154 109532 75374 94724 103220 118197 106015 99235 102720 103109 119569 115340 119213 111918 98904 117031 122335 128990 141761 136273 203019 168779 140369 143633 136608 170730 164538 130090 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 2703 ARABINOSE (CAS# 147-81-9); (M+NA)+ 4846 4901 3471 3591 4134 4277 5400 ARACHIDONYLCARNITINE (*) (CAS# 000-00-0); M+ 2501 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 14705 8483 10983 10834 16320 9519 15657 12776 9858 9697 9471 8206 10583 8222 12794 10958 12324 12010 10190 11612 13784 11007 7888 ASPARTATE (CAS# 56-84-8); (M+H)+ 20783 ASPARTATE (CAS# 56-84-8); (M+NA)+ 1059 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 5598 3381 6409 4760 4610 4045 4757 3793 3567 4066 5663 3504 4128 4164 4650 7243 8869 3365 4159 1669 5736 4773 6290 2760 4973 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 59258 55956 30604 40068 57033 78438 55558 45553 33687 52327 40560 58652 40993 53602 49853 51872 35107 53635 49623 67049 70607 100623 48014 56159 31373 61112 62797 63353 48787 29415 57109 81960 62801 36518 21869 29819 40528 29956 57437 43157 BENZOATE (CAS# 65-85-0); (M+H)+ 1772 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 53232 60682 46363 56562 45245 44838 51678 39267 38241 37587 37375 56359 24235 40841 38641 30678 33720 46225 46224 44580 47862 33424 36179 38169 43274 38943 46810 46852 42021 26248 25906 69328 55162 26577 38283 38566 28740 51261 36953 27848 35255 22036 35772 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 2278 2469 2103 3969 1650 5736 1640 2410 5422 2076 3690 2023 4745 2556 2273 1249 3123 2182 2265 3305 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42080 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15021 15967 23477 17630 24044 32464 19201 31439 26417 25275 27147 24559 35329 65496 20085 17069 25247 26374 22156 26551 78188 19518 BETAINE (CAS# 107-43-7); (M+H)+ 3438001 1823019 9672579 1629827 2966649 1391973 5919869 2146953 2022469 1823579 2073998 2491065 721339 170249 1121643 5732234 2163050 4817231 3581286 1450141 2223710 3520648 2885748 2121514 2854096 7572000 3474356 1524128 1188848 1498856 1292844 1011710 1827046 3436248 2574831 2271116 2701964 1569090 1399250 1316214 1312463 1144246 1536320 BETAINE (CAS# 107-43-7); (M+NA)+ 403414 20463 18623 25544 25304 24732 26322 31141 211614 24999 51994 65081 22288 22652 20841 22098 20642 28909 26836 27176 26490 24847 32194 34315 25652 24619 26082 34826 229406 218156 25315 28977 23409 41443 35277 28287 38940 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 4750 5056 3104 5508 5251 5268 5760 4877 5086 5554 6157 5597 4750 6042 4174 3394 5601 5436 5843 2909 2813 6478 5135 4884 5025 3658 4221 5256 4939 6133 6303 5806 5954 6836 5351 6176 6466 6204 6334 6692 6883 6335 5742 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 291012 346489 333034 350102 309251 332963 337016 253538 381252 367850 381744 372853 398474 396841 311368 419325 361413 392660 460611 428965 433986 454908 437418 384102 339309 343429 348621 391977 390168 444902 478757 444040 475187 505306 473735 553388 490295 470070 509827 511354 589978 508888 345817 BIURET (CAS# 108-19-0); (M+NA)+ 2578 1036 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 605482 478229 496253 619301 219596 416995 735513 272429 662097 951504 677067 695867 154543 193452 266090 164469 223183 199013 286253 308865 118350 219438 129545 142705 191251 171305 359522 360405 274777 163780 189699 191348 98830 121287 145785 114125 67024 299899 115588 117983 233868 411301 156226 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1173 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 19712 28952 7346 11716 58949 15625 13810 20954 16584 14070 25815 14733 14128 13041 26153 21082 16185 11121 45159 26514 60480 41434 9667 48066 32799 25610 52218 22292 33804 13640 36493 CAFFEINE (CAS# 58-08-2); (M+NA)+ 4379 16072 15572 9705 6294 8332 19933 5393 1829 8886 25926 37075 27297 8173 9580 9548 14018 10286 3680 17997 13802 2806 12608 2515 5285 3670 2037 3300 4990 CARNITINE (CAS# 541-15-1); (M+H)+ 5431580 5015001 5526558 4302806 1504168 3479446 3397256 3666744 256747 3451286 3616354 628805 452391 3748575 547115 5563664 5285040 4877140 4320209 392395 2831559 2783562 424061 2157102 2293222 5513637 4092419 4292567 5108594 4585165 3876937 2865337 2276196 2417150 267831 246851 2520647 CARNOSINE (CAS# 305-84-0); (M+H)+ 2151 3141 1761 1207 1610 1921 2308 2331 2741 1641 1887 1208 1839 1675 1369 4765 2871 1653 1708 1609 2031 2610 1558 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42080 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15067 15967 23477 17630 24044 32464 19201 31470 26417 25275 27147 23624 35329 65496 20085 17069 25247 26374 22156 26551 78188 19518 CHOLATE (CAS# 81-25-4); (2M+H)+ 10142 8945 2445 8218 2028 2548 1548 2126 3542 2724 2212 3699 8165 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 2666 3013 1164 1274 CHOLATE (CAS# 81-25-4); (2M+NA)+ 25088 48360 49073 4842 11067 37440 10998 15048 8648 6212 3649 10291 15904 8213 13494 11989 3009 17318 42321 1205 2772 CHOLATE (CAS# 81-25-4); (M+NA)+ 699693 1021225 1025254 181961 295437 462073 12958 9461 39956 59060 919909 476116 569438 403230 355611 250134 462972 5706 602507 408508 537397 504485 240173 16523 65518 46110 77390 40241 87999 53370 626960 992465 131063 63089 34468 7596 128124 19854 74495 45015 240571 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 92206 70000 66067 82487 62213 112575 98561 52500 93330 82490 104126 100799 83064 51123 49975 54204 88933 48012 81510 65858 56133 84036 99171 87889 43612 25647 50290 53323 36448 81989 155145 44514 50952 70504 64379 46473 52413 53733 50175 45322 78489 65685 59154 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 1518 2833 7770 2613 4245 6354 1037 2158 2132 2650 7703 2205 CHOLINE (CAS# 62-49-7); M+ 320312 423793 385189 276974 127286 113359 156933 118845 105257 131826 107602 111623 64501 365960 23805 21710 132691 96958 312649 121869 494913 382413 411648 23024 71168 48224 62527 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 4925 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 1055 1118 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 1025 1055 1631 2576 1199 1834 3945 1465 5505 1368 2306 3140 5540 2725 3192 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 6763 5361 3134 8114 5738 8148 5793 4751 4358 3870 4879 3168 6129 3431 2647 4264 3022 4173 6309 3796 5571 7390 6810 4845 6400 1550 5455 2999 4532 3251 7275 4791 4180 6604 6308 6657 7113 2347 3879 5197 4308 4251 2047 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 1178094 1203365 1233097 1173788 1176381 1154548 1117706 1173569 1142474 1173988 1174836 1149926 1222819 1167240 1185061 1188158 1145141 1109918 1055529 1205775 1190390 1223640 1195213 1248370 1222391 1125707 1170502 1255120 1081979 1102067 1067695 1180088 1098000 1148059 1211559 1143973 1156605 1176025 1132987 1109396 1270117 1169949 1006903 CITRAMALATE (CAS# 2306-22-1); (M+NA)+ 12022 CITRATE (CAS# 77-92-9); (M+NA)+ 20926 92731 87881 37980 119626 85521 143331 64045 137224 86565 64121 36815 61451 42961 87456 63120 80041 79550 109607 65900 50302 26191 49091 44977 51331 56634 30320 34200 5844 95735 170470 41479 CITRULLINE (CAS# 372-75-8); (M+H)+ 21775 18792 22578 7424 5548 11880 11008 8611 5375 4676 10717 20462 12702 9631 15553 11197 20570 21608 17181 9975 7599 8433 6318 CITRULLINE (CAS# 372-75-8); (M+NA)+ 28798 43605 31096 27840 32204 27306 19592 3438 34602 39612 27141 23273 21473 49290 3100 25822 30227 10340 39471 39032 32707 29466 22753 16393 21800 15753 33999 31761 30440 35438 34861 22912 21047 19834 40500 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 86540 103647 61616 76736 98949 98082 75531 92806 70578 75897 99544 92093 83800 70628 53610 68315 80076 86149 137627 60558 67035 61444 94804 100573 116238 51142 87181 94016 87346 60977 79744 79288 82625 90250 79412 97486 114890 56463 104427 50002 116265 79287 65172 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 285933 343708 195528 278678 335091 323861 250268 314652 242655 259056 348905 314469 284876 264479 200155 255264 281217 307199 453936 227186 248744 223161 360825 363000 377102 166803 306723 316373 307462 214953 302612 309076 309467 329252 317069 369463 415137 233042 409218 205535 463218 290287 237152 CORTISOL (CAS# 50-23-7); (M+NA)+ 1108 5127 3265 5640 12087 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 9641 25248 17421 13537 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 4037 4763 CORTISONE (CAS# 53-06-5); (M+H)+ 1702 5039 3867 4340 2080 6650 1094 CREATINE (CAS# 57-00-1); (M+H)+ 1465521 1275176 1178200 1173808 873400 952879 1217239 1314778 793593 678185 1086614 1508952 903282 849421 675338 1028141 1057977 1184291 961884 972077 767319 815023 826311 863287 571988 986162 899482 709432 1580109 1166438 653427 732111 875903 702061 1166383 911754 891586 884498 662231 952538 CREATININE (CAS# 60-27-5); (M+H)+ 69865 61741 88435 70228 88979 52717 60008 42799 51538 36403 62864 40676 58883 28763 42398 50463 51256 82860 63829 60727 61952 57720 51769 37731 45949 72113 38384 53242 60503 60426 69321 49779 4557 22963 7048 CREATININE (CAS# 60-27-5); (M+NA)+ 63818 79566 51556 52406 51291 2474 72646 35488 27973 42042 5585 30456 58150 49045 29752 2247 41916 34256 3263 49005 55467 48015 45180 26631 50768 34318 3102 39338 24656 72473 55772 41768 48651 41041 50079 46509 33274 41074 33638 49424 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 54349 13740 39923 11020 35600 26909 14790 40893 15612 4703 18075 7360 38600 47482 37480 8003 7269 30414 41735 10312 12591 34998 11830 19689 17421 11690 31672 9404 7250 8297 32105 CYSTINE (CAS# 56-89-3); (M+H)+ 2412 2972 7667 3008 3650 9233 1348 CYTIDINE (CAS# 65-46-3); (2M+H)+ 1466 1033 1520 1428 1267 2700 CYTIDINE (CAS# 65-46-3); (M+H)+ 18122 20038 2554 20415 13017 21974 16750 13090 7274 23082 11518 12564 17628 15067 23319 18137 12821 11738 13065 15078 10682 12198 CYTOSINE (CAS# 71-30-7); (M+H)+ 241877 73558 113714 89221 52241 46908 78375 25084 78587 239279 22624 28100 77861 35386 43568 20373 47217 46319 65677 67280 54826 71121 33983 24852 46148 40855 45222 45532 90919 123116 40276 65513 23962 45026 CYTOSINE (CAS# 71-30-7); (M+NA)+ 3995 2210 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 4846 4901 3471 3591 4134 4277 5400 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 7367 9152 8645 8586 13458 8056 15375 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 1121 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 6474 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 18884 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 1121 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 18884 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1623 2666 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 4846 4901 3471 3591 4134 4277 5400 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ 1121 D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ 6474 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 18884 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 50226 47116 149045 57407 48109 73479 49237 40044 63094 46519 63348 48112 49573 47924 82058 67873 44946 48884 32372 35608 49402 33704 49211 34810 52228 30165 48116 42891 43444 40047 31418 41079 43729 53816 40491 33737 39972 44111 46897 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 63784 29287 19931 33129 25504 37427 39437 30867 34444 42640 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15067 15967 23477 17630 24044 32464 21054 31470 26417 25450 27147 24559 35329 65496 20085 17069 25247 26374 22166 26551 78188 17553 DECANOATE (CAS# 334-48-5); (2M+NA)+ 1124 1150 1713 3887 2652 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 3607 4695 4327 4657 3960 4118 3250 2834 2772 1964 2282 2887 3578 2477 2351 2420 3533 1326 4589 5625 3590 4243 1182 4311 2252 2760 3512 2472 2830 4168 3702 2480 1407 3007 1235 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 5112 5255 3610 5459 3908 4295 2783 3338 2262 2588 2236 2323 3865 4242 3206 3723 1208 3027 1505 3151 2025 2233 1528 1100 2386 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 1705 3748 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 25945 59243 63760 22688 40678 57664 18885 55674 16797 9689 27327 44051 40395 38560 23106 31723 43851 35798 29597 21247 67527 41674 19595 15891 21022 25705 15302 19162 23822 34163 72961 36774 17161 14453 10266 13830 15837 18859 DEOXYCORTICOSTERONE ACETATE (CAS# 56-47-3); (M+NA)+ 2115 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 31694 24942 1793078 53192 761654 86923 824613 14179 1213709 388088 44096 25316 568403 203486 187584 1119055 480813 29612 549306 1363591 175052 478064 574017 958542 763162 1104703 888337 1469077 384195 224388 653370 529787 416069 132043 416019 1144538 31208 1528363 625234 469747 1187401 381916 533268 DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+ 17656 5751 28218 11341 6941 21190 9550 9264 28546 5827 27957 14046 7642 2592 10077 8388 13902 21667 1503 3345 3009 10084 4683 8830 6682 25109 2974 4400 8484 4624 1957 9953 6805 20324 7333 2854 18898 4587 4063 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 113567 127286 204778 153914 115596 176844 121647 114185 159845 82050 18964 130814 110226 57549 59031 172539 97223 20655 102934 159705 46939 99970 102919 142414 128523 148146 121374 167196 74062 58491 105882 95614 84501 42703 87211 145588 108688 163415 103593 83258 147588 73349 101081 DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+ 66130 52098 84466 64905 41528 82177 47800 35103 93385 33890 62109 60897 55528 21601 14979 63363 41913 5629 63476 84925 14130 30811 28494 53331 34858 42703 33381 77631 23012 19459 32551 41819 34916 15914 26507 53028 45265 78707 38868 24200 69443 27677 23923 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 308494 150244 8531 118563 203043 41676 236361 236200 205981 290974 94972 122914 126630 364930 167369 39440 179784 389204 353127 43929 228382 188265 184784 135822 108976 5497 105959 40567 143692 188233 75695 286649 143690 294790 163166 26407 197850 52122 167025 173345 77301 346944 55194 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 2114 2758 DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+ 7997 DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+ 6598 16179 19876 11175 23593 18776 12283 9647 20319 20117 18470 13488 29975 15163 14600 14929 22661 23794 22732 19866 30444 15853 32561 16385 19000 16229 16636 37082 26638 17048 30781 24200 20739 15270 25344 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 1855 7569 7219 3299 9253 2590 2556 3520 4156 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+ 1559 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 10497 6590 5901 10076 DUMP (CAS# 964-26-1); (M+K)+ 1784 EDTA (CAS# 60-00-4); (M+NA)+ 1932 1807 1012 1962 1120 1296 1037 2035 1686 1194 EICOSADIENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 1163 1174 EICOSANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 1225 1910 1510 1340 1661 1163 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 21842 26071 18874 20906 20378 23235 16330 15193 15734 8645 15253 15955 14119 13556 20817 12250 18854 9432 32455 32091 31634 47566 35765 11201 15419 16885 17709 14107 22154 30942 18219 22313 18294 9533 13561 EICOSENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 2282 2084 1877 1465 3811 3759 2201 4761 2231 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 6763 5361 3134 8114 5738 8148 5793 4751 4358 3870 4879 3168 6129 3431 2647 4264 3022 4173 6309 3796 6716 7390 6810 4845 6400 1550 5455 2999 4532 3251 7275 4791 4180 6604 6308 6657 7113 2347 3879 5197 4308 4251 2047 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 99697 10609 14610 112154 10953 112151 115641 84554 8508 9586 127774 122441 7633 4085 65281 7981 96711 78959 128874 15744 10674 9302 85754 80185 81380 54017 86180 9233 9532 95440 9462 73345 4854 9724 91718 12537 12170 4657 9753 9227 110879 7603 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 576105 607539 625244 612416 614432 585596 576333 606800 619236 593475 616776 622105 644463 618773 613318 632700 594933 569356 564744 648734 626571 618411 637051 665100 598873 606308 600495 643912 591600 574424 552094 614054 591679 598398 629843 622211 625050 645473 589363 572948 681761 593213 517348 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 4166334 4510450 4829848 4540602 4369206 4413422 4276538 4502432 4667421 4317496 4701705 4654914 4926870 4639439 4668734 4831903 4406950 4426036 4541363 5110316 4857070 4758106 4879488 4991822 4491189 5169422 4716703 4993989 4896003 4763805 4826966 5103520 5026446 4965620 5171583 5503337 5428741 5588005 5100943 4894179 5631086 4754887 4642904 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 4422 4869 3715 1876 4899 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 6576 3575 4541 ESTRONE (CAS# 53-16-7); (M+H)+ 1225 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 1011 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 6614 8013 6299 2324 5046 6969 4663 4237 2590 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 1534 3754 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 2254 2048 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 6384 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 5019075 3588663 4346362 3876614 4564791 3767841 807189 2353455 4581408 4240742 3606046 3948076 3367816 839953 920639 4337446 4153276 686445 2942161 3207258 3482396 3482328 2274507 2162498 4259959 3819501 3718197 3178257 3467277 3171690 901781 3215112 2886265 2686822 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 36622 44796 37468 36387 33342 36209 47324 37559 30535 36287 32206 36842 35357 10395 30541 27938 27848 37902 13034 25647 32867 31537 29847 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 1395 1890 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 1154 3394 1008 3449 2451 2216 4230 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 65185 65412 83019 79986 60634 67175 80739 80297 83584 60354 99089 93528 81154 109532 75374 94724 103220 118197 106015 99235 102720 103109 119569 115340 119213 111918 98904 117031 122335 128990 141761 136273 203019 168779 140369 143633 136608 170730 164538 130090 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 2973 2711 2565 2160 2726 2536 2549 1774 1905 2474 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 44754 47581 49944 50921 49131 43179 42457 44725 47755 42819 44499 44620 45187 44352 44827 42237 42733 38608 40138 48756 45614 47173 48363 51013 40754 46141 40382 46864 39073 38474 38399 41497 37786 40221 44327 40076 40600 44100 42221 39911 50438 42822 35397 GLUCOSAMINATE (CAS# 3646-68-2); (M+NA)+ 1248 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+[-H2O] 1133 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 16652 14806 17921 6698 15180 15998 7678 9651 12839 30685 9968 11732 13012 4409 15080 12095 5522 10560 11082 10163 5006 4338 15296 9023 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 63784 29287 19931 27490 25045 37631 39437 30867 34444 42080 38858 27870 22333 23922 14456 30347 30394 31600 26390 18795 15021 15967 23477 17630 24044 32464 19201 31439 26417 25275 27147 24559 34028 65496 20085 17069 23190 26374 22156 26551 78188 19518 GLUCOSE (CAS# 50-99-7); (M+NA)+ 5021336 3588663 4346362 3876614 4564791 3767841 807189 2353455 4581408 4240742 3606046 3948076 3367816 839953 920639 4337446 4153276 686445 2942161 3207258 3482396 3482328 2274507 2162498 4259959 3819501 3718197 3178257 3467277 3171690 901781 3215112 2886265 2686822 GLUTAMATE (CAS# 56-86-0); (M+H)+ 34968 216762 275031 258722 25216 141828 174327 17019 146419 192569 218080 194374 91228 22754 213627 19044 33938 271733 271941 20429 129412 20559 25299 202767 124150 267439 30657 203923 177262 143575 15735 20462 26100 12675 18302 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 110658 143727 124100 116890 19709 63500 17930 20324 100787 74321 21919 15425 12571 84520 85901 19580 127015 27508 130371 28096 24536 23672 21882 84212 100861 89722 114569 103922 104843 22404 15769 14632 15485 12178 65539 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 26587 GLUTARATE (CAS# 110-94-1); (M+NA)+ 1254 1063 1992 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 1745817 1266342 2887222 1483058 1416748 1374808 1730091 1435045 1711484 1249826 1570588 1616484 1259843 1523251 1141717 993467 1217466 1371112 1252905 1489200 976979 901977 841610 934280 1294381 2540278 1316291 2067868 1059340 1008597 1107622 1206826 1237635 1211663 1061003 1033025 910716 1600050 1024020 965370 1185974 1320402 602700 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 2628 2343 1124 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 10965 12780 12568 23191 14108 10773 15609 17646 29123 23002 14089 6827 8568 5351 19145 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 1477 1416 1007 3923 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 1181 3134 1114 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 11239 7093 10418 4372 5668 6940 1245 1875 3827 2587 3358 5143 25624 3206 1196 1843 GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+ 2514 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 31483 4939 6951 2736 5308 5438 1417 9857 3048 5448 8084 6754 2057 6268 2683 3830 1506 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 68080 3855 10969 16605 5231 9409 8834 3378 1072 21000 5231 13735 3224 7897 11826 17289 3451 7105 8621 7773 5160 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 319039 26821 56794 19132 83214 16869 50737 31662 31503 49074 51193 53731 29726 19372 103644 36174 78779 43759 40099 27422 62514 15873 89856 81964 25342 82888 37113 37290 42825 15820 50185 27233 34594 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 4871 20896 21281 17668 9276 9867 5368 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 2938 6289 1025 GUANINE (CAS# 73-40-5); (M+H)+ 5192 217742 6287 4760 21214 29904 6694 97388 40919 81024 111957 75326 62922 59411 173824 34196 22882 119104 51462 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 13021 18715 19923 20027 9092 16124 13225 11963 14451 9915 14917 13700 10544 9463 11963 9556 7068 6526 11589 10249 9837 14736 14399 15347 12865 5848 14683 11990 9055 6357 12249 7978 7833 10619 15807 14928 4750 9193 3600 4606 9918 2879 3986 HIPPURATE (CAS# 495-69-2); (M+H)+ 160874 275300 257273 111566 94983 226728 269952 286520 180312 476467 270497 319493 97739 222154 100372 301460 385122 118477 164296 135841 118901 80392 89932 74993 125988 172651 177217 126424 317939 376870 340698 177658 77896 132545 148033 94164 106637 176688 179454 228580 363094 236884 316934 HIPPURATE (CAS# 495-69-2); (M+NA)+ 282711 480715 460671 189844 162482 388552 470348 503564 312255 848282 473258 549414 159096 390076 175897 533393 687209 202594 280760 239157 206158 144723 159855 135897 222060 317252 322245 240967 580343 706184 639926 329406 148869 249176 279327 173184 196969 338828 337361 420086 681297 435791 584373 HISTAMINE (CAS# 51-45-6); (M+H)+ 12616 13805 13757 6704 13714 12711 14391 12791 12172 15722 17234 54338 15157 15460 8226 11665 12636 7626 9483 5790 17430 13412 16210 10437 14103 11998 18242 9686 8479 15610 19860 8812 18549 13917 19091 27789 14967 HISTAMINE (CAS# 51-45-6); (M+NA)+ 1600 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 43528 54678 33700 48612 41817 34108 57139 43484 43246 57154 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 1441 1616 2934 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 43114 49741 28426 29969 34718 2185 19965 50020 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 10722 10006 8736 5249 7368 4401 6799 5421 12807 6539 4763 6350 7515 5104 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 8159 6051 14917 11560 4912 7150 10358 11742 7303 6760 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 4587 27286 12888 31901 44585 46920 30479 11461 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 4050 3495 6566 3482 4888 4160 5308 3945 1911 1864 1586 5301 1962 3971 3942 3342 1575 2244 2049 4151 5164 1282 1036 2101 1205 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 1004 2888 1234 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 826379 522662 725049 775147 81744 558318 487936 1144647 691537 679797 677690 651555 195529 559819 266030 810144 797503 517776 602636 622100 914515 1229409 246559 674029 758768 132122 206285 452421 221880 199032 588330 697898 96145 690661 555770 675713 991097 376221 273473 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+H)+ 1127 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 4337 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 13086 18173 22627 21809 13028 27323 17399 46154 21236 29036 17908 21288 16983 105048 15620 26608 22994 18194 14616 39057 17784 13307 15613 13552 10126 16082 11986 16421 19180 14118 10921 22910 16041 25927 24171 17943 18239 19396 15890 14138 25090 17691 17350 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 6594 6723 6330 5796 5267 12535 6052 17865 8262 10350 8386 9497 5741 49337 5330 10466 10294 8261 16085 8033 4709 6906 3898 4971 4886 6919 4452 10858 7221 12085 9245 10277 8916 10494 6999 12202 7585 7705 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 3703 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 136393 231487 496253 148457 137234 179875 588040 568081 695216 717634 160512 217496 256844 568280 531954 218926 434436 265405 335627 533669 146396 94740 107718 119324 108752 280155 878347 480811 276934 246493 192455 318052 131676 214772 229407 93108 68818 548990 240241 395308 680284 411301 299734 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 37800000 33900000 56600000 33300000 32700000 33800000 38000000 37100000 36600000 33400000 37700000 37900000 28600000 32500000 26400000 31800000 35200000 31400000 29800000 31100000 30900000 30700000 26400000 28400000 27900000 44300000 30200000 41200000 25800000 29200000 27300000 27200000 24800000 25400000 25700000 24100000 22300000 31700000 26200000 27000000 31100000 28000000 21500000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 122269 106818 158957 111987 97652 114048 110519 111363 107611 71077 87931 104506 78847 40923 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 75228 83966 94427 68107 66962 56273 158499 170360 171503 144492 101626 108399 68154 113368 100693 65617 107730 96367 87160 97243 117430 83823 69775 61332 52162 99454 186088 157307 82859 85071 65349 83023 50103 74482 63869 51002 26605 143894 61104 124281 115358 68811 44462 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 1079 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 23328 37673 16898 22201 27383 30212 34332 49502 22586 28110 24183 11381 41028 21767 21258 16647 13465 25680 14548 28021 16447 28223 10901 26432 39371 10195 25423 17912 23894 30347 21600 33565 12570 24764 KYNURENIC ACID (CAS# 492-27-3); (M+NA)+ 1636 1477 1196 1801 1053 KYNURENINE (CAS# 343-65-7); (M+H)+ 296144 389386 273114 334606 203758 230787 182822 467231 453782 430014 295588 206660 203021 196616 66198 476898 265267 151192 226985 161104 257467 260935 434060 357337 114208 192861 275268 96357 167140 341876 166081 150896 207739 455889 488621 230217 221767 289626 283803 376452 233478 227009 122999 KYNURENINE (CAS# 343-65-7); (M+NA)+ 2408 3428 5945 4682 2913 6214 2904 4126 4298 3247 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 37744 7341 30319 6130 28708 5256 5551 3678 23387 23276 5633 5556 59232 3892 65829 22556 20540 3437 2767 20502 5342 14889 3583 3293 3490 L-ARGININE (CAS# 74-79-3); (M+H)+ 25712 126176 27337 14538 24117 39770 3698 21443 15959 15026 16698 18121 21534 19670 65354 34098 24193 21338 34615 49177 35670 48122 41841 85803 449419 74388 292243 62156 43726 60255 6738 50761 20151 26642 13163 4251 35344 25095 39895 49093 13142 37906 L-ARGININE (CAS# 74-79-3); (M+NA)+ 17599 36765 87318 35812 23456 33008 47955 30762 25584 22219 26077 21995 31830 22182 61223 40791 31443 30484 33151 54168 47056 51270 46125 62832 122163 57878 118820 45666 43445 50863 11029 44345 29581 29854 19659 6836 35580 31032 44628 57535 20654 38367 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 1456 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 6359 5890 28550 10658 2815 10471 8796 9702 4768 4644 10980 11169 11414 15138 11437 10080 8511 10570 12433 11612 35322 7065 5814 28388 8222 10919 10532 8406 9410 11822 8817 11056 7750 10694 3681 12251 8248 9469 9910 8762 8633 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 23047 5515 5574 6546 9007 13277 6766 7212 8087 6956 3924 5790 6113 13466 9143 6920 7452 9847 6213 7148 9833 9187 8278 8209 5956 7963 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 48633 44641 149045 57407 48109 73479 49237 40044 63094 43687 63348 48112 49573 47924 82058 67873 44946 48884 32372 35608 49402 30135 49211 34810 52228 30165 48116 46934 43444 40047 31418 41079 48675 53816 40491 38602 39972 44111 46897 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 785902 776354 748329 732974 LACTOSE (CAS# 63-42-3); (M+NA)+ 63784 29287 19931 33129 25504 37427 39437 30867 34444 27718 42640 38858 27870 22333 23922 14456 30347 32343 31600 26390 18795 15067 15967 23477 17630 24044 30577 21054 31470 26417 25450 27147 22912 35329 65496 20085 17069 25247 26374 22166 26551 78188 18550 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 3621 9190 4529 4357 4954 5657 11646 4866 4472 2720 5932 4908 2793 4521 4535 13194 4222 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 1983 3295 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 9801 11968 7990 12002 8713 8844 6900 9723 7634 7371 7307 6792 7944 9004 6514 6577 6259 12831 11064 11628 15363 9583 3040 9745 6076 7939 7411 8572 6522 6745 7674 8174 4270 4197 3738 6274 2802 2621 LEUCINE (CAS# 328-39-2); (M+H)+ 37800000 33900000 56500000 33300000 32700000 33800000 37900000 37100000 36600000 33400000 37700000 37900000 28600000 32400000 26400000 31800000 35200000 31400000 29800000 31100000 30900000 30700000 26400000 28400000 27900000 44300000 30200000 41200000 25800000 29200000 27200000 27200000 24800000 25400000 25700000 24100000 22300000 31700000 26200000 27000000 31100000 27900000 21500000 LEUCINE (CAS# 328-39-2); (M+NA)+ 122269 106818 158957 111987 97652 114048 110519 111363 107611 71077 87931 104506 78847 40923 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 3271 2450 1790 1538 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 2642 2031 5415 4364 1361 2792 1747 3172 1079 3663 5525 4543 9227 3368 1757 2942 75446 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 61295 102816 26106 46557 154984 178150 107700 55653 52738 73824 117777 103405 45342 44252 17032 23354 63663 35706 50628 10478 74459 49243 143638 112992 189546 6995 62998 20157 95624 118362 49061 20661 36325 32606 44787 15426 44865 12959 12408 51450 13042 57643 26623 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 17066 22832 17592 20858 21985 21414 14045 17165 15837 9622 16640 9738 13021 13420 14005 14179 10583 9759 17848 10151 23022 22312 20580 19210 20302 7153 16487 18952 11550 9359 11023 10597 17406 23329 14293 15499 9327 7953 8286 6845 11313 4447 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 5496 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 2209 1120 1397 2278 4491 2496 2720 4294 3834 2211 1523 LYSINE (CAS# 56-87-1); (M+H)+ 89802 96854 310141 105650 88845 98717 77803 81601 94308 80179 85294 96621 102820 84105 87472 141315 97987 81615 79124 76337 68087 90224 77215 77048 313830 67398 59403 48808 50948 89286 84109 66853 83352 77516 78712 77218 58046 74620 67408 58294 62133 LYSINE (CAS# 56-87-1); (M+NA)+ 21945 77512 23316 22840 22557 20198 22292 22910 22628 33172 17771 22013 16111 70914 33084 17501 18137 19305 17285 13218 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 2917 1640 3527 MALATE (CAS# 636-61-3); (M+NA)+ 6627 MALTOSE (CAS# 69-79-4); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42640 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15067 15967 23477 17630 24044 32464 21054 31470 26417 25450 27147 24559 35329 65496 20085 17069 25247 26374 22166 26551 78188 19518 MANNITOL (CAS# 69-65-8); (M+NA)+ 36622 44796 37468 36387 33342 36209 47324 37559 30535 36287 32206 36842 35357 10395 30541 27938 27848 37902 16852 29972 32867 31537 29847 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1179 2666 MELATONIN (CAS# 73-31-4); (M+NA)+ 1922 1904 4035 6693 3419 3862 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42640 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15067 15967 23477 17630 24044 32464 19201 31470 26417 25275 27147 23146 35329 65496 20085 17069 25247 26374 22156 26551 78188 18267 METHIONINE (CAS# 63-68-3); (M+H)+ 485335 7434712 517765 523115 846796 639878 1871452 838407 1265719 433889 1004601 1049881 1348656 754889 757737 667673 3302735 1611950 615783 1159733 1049779 693237 8619705 3165886 4535051 2502329 2338706 2010611 1612197 525255 515396 2274623 140634 6268977 1702364 1143538 4215708 489898 2009267 METHYL ACETOACETATE (CAS# 105-45-3); (2M+H)+ 1314 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 4510 7814 4771 6896 12285 18381 24233 17489 13015 14147 7228 12743 7365 10085 8452 12088 9565 9541 9892 6249 12112 11371 16254 15659 12286 14460 7752 4011 31880 12065 13315 16815 10041 16040 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 3510 1333 2041 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 42630 40521 39551 34977 37075 40870 37998 44461 45932 40773 35567 37590 35463 36728 45752 47324 35198 38076 37105 43147 36739 49976 40026 37394 37949 31664 33829 43374 34898 36153 37344 47694 34465 59004 45452 36084 35310 42725 35883 35246 42958 35398 33623 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 7923 10206 6505 5012 3288 4851 5314 10116 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 9847 8141 25120 10956 8482 8504 9533 6894 15355 13049 8823 7988 13017 18900 10394 15892 10429 9983 14410 15591 14133 4330 23258 17721 17491 9471 15374 16515 13332 8417 10281 6790 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 4958155 3588663 4346362 3876614 4564791 3767841 807189 2353455 4581408 4240742 3606046 3948076 3367816 839953 920639 4337446 4153276 686445 2942161 3207258 3482396 3482328 862327 563635 4259959 3819501 3718197 3178257 3467277 3171690 901781 3215112 2886265 2686822 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 24693 20071 12948 15811 21861 36377 7037 15791 12690 12922 14051 21115 14071 14439 7040 14224 N'-NITROSONORNICOTINE (CAS# 80508-23-2); (M+H)+ 1962 3365 2561 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 12723 10237 15629 9921 9514 7100 8397 7813 4667 8366 10945 8517 9849 8856 8614 17058 6664 7814 6561 11029 13274 9391 7310 12061 12012 9392 8202 6641 8873 9714 7806 7191 7560 10014 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 3248 1469 3457 2513 4072 3524 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 1065 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 13931 15920 14484 17098 13305 15349 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 13931 14177 14484 17098 4105 13305 15349 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 41027 29956 21924 63965 42355 51043 56659 65276 67674 63819 102800 78179 20483 20118 17283 30075 29184 28271 32780 37253 18352 33071 26812 29712 36824 14003 47073 51003 36969 60658 41697 39992 25203 14362 32040 25618 34783 32358 24780 42039 41722 54998 20645 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 53617 38662 82838 54038 65071 72668 82968 89345 81219 142500 104394 40661 35762 34240 41874 49997 21530 42871 32749 39467 45997 20895 56839 63586 46989 82473 56171 51483 29714 18038 43380 31378 43818 41382 32343 54517 52053 68413 22503 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 2992 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 4286 11840 4387 6149 6910 15370 12215 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 5493 4538 3664 5343 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 2834 4217 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 2912 23335 3023 14148 16843 12874 19626 11463 13286 9413 27412 4791 17962 1168 6223 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 36086 34968 216762 275031 258722 208906 141828 174327 17019 146419 192569 218080 194374 91228 154275 213627 19044 33938 271733 271941 106827 129412 20559 190791 202767 124150 267439 30657 203923 177262 143575 107293 127386 26100 156536 18302 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 4636042 143727 1809331 156234 107089 5831525 1925805 63500 4793239 17930 68698 2222773 100787 1972389 1786675 2249023 1845296 1666162 4972061 85901 23315 3020593 3563211 33696 138336 28096 1823227 1678456 2680003 2021335 3025824 5045438 110657 99038 6978877 2560846 114950 1683402 15769 38309 54617 34125 4748850 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 9009 120054 57632 6555 6991 4283 6044 3862 95123 10448 5781 7066 5228 64376 100732 50826 3439 5667 7861 5079 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 1698 2708 4431 3162 1103 1750 3511 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 14634 23642 12454 20690 14232 40003 41974 16488 18087 14406 30134 21741 38609 27622 42839 27121 20147 25907 24635 21220 39729 8989 20603 16577 24774 21311 19878 30005 31714 35789 23011 22566 18319 28253 38962 36205 41576 31035 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 1862 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 1659 4824 5104 4736 5847 4069 3777 5618 1660 4355 5371 1048 1841 4975 5864 4392 1967 1255 4972 5545 2886 4624 3635 2623 2885 2882 4647 3864 4793 1070 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 6744 11819 3581 8937 10348 6752 9784 19672 10827 14667 12283 11350 4790 8773 6818 11393 10727 7152 10349 6821 5702 5928 4650 4642 7913 7963 4244 7268 9590 6752 10426 3012 6518 5157 3636 6313 5621 6201 7732 8130 8527 6270 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 39057 33835 22421 33216 60019 42159 50461 41193 37617 41360 35348 20634 21877 19078 30248 25256 21243 27642 21964 34596 21593 13787 21440 24858 17824 19855 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 52239 45374 146259 69367 57473 51987 67072 72943 71373 56949 72250 63373 35341 47041 43159 62501 65064 45218 57535 61088 36916 49837 42438 51766 48029 88414 51891 94324 46971 72957 52287 52294 41486 48018 41055 41263 32359 67206 43967 59759 74066 52070 41250 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 103025 91815 310628 155355 125434 109263 141927 148551 150133 126231 156863 130846 77147 103324 92084 134071 137136 95075 119075 120439 80544 110267 89256 112022 105271 199941 104865 212838 101128 154026 109945 113350 96800 102814 91456 98313 73354 144655 96940 128729 165386 114936 85812 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 1065 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 6980 13931 12113 10789 17098 2839 13305 12542 8324 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 2426 1416 3878 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 36032 33371 11904 35478 32998 21317 26043 19211 11787 15852 27444 25770 21098 19189 19960 9833 18576 17228 13654 25027 19299 23612 35613 27591 5410 13049 12063 19206 23546 14724 29250 18866 11848 10123 20628 12084 13117 15392 14822 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 18233 21279 8110 21934 15222 17913 14366 13566 14795 14468 17975 15986 11402 12441 11746 14390 10984 8327 10800 13184 14815 16498 18334 15382 4430 9439 6673 16167 16393 12524 20923 13973 9067 13218 12149 14272 7386 15517 11759 14466 12792 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 7404 N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+H)+ 3851 2747 4356 2995 2036 1679 1535 N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+NA)+ 12239 17733 17954 14334 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 35599 37089 41019 20825 44398 48016 47031 44114 22368 44852 40150 36146 48305 28437 46504 36293 24819 25428 75585 25543 22300 33236 24007 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 4442 7357 6737 3977 6578 5899 8167 4037 8900 4777 3260 7801 6786 9724 9340 9086 8921 11077 10601 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 2433 3936 3739 2856 4504 5422 5474 6828 3470 3732 5294 3701 4981 6219 2977 4835 6902 6367 5547 8852 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 34968 216762 275031 258722 25216 141828 174327 17019 146419 192569 218080 194374 91228 22754 213627 19044 33938 271733 271941 20429 129412 20559 25299 202767 124150 267439 30657 203923 177262 143575 15735 20462 26100 12675 18302 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 9009 120054 57632 6555 6991 4283 6044 3862 8748 10448 5781 7066 5228 64376 100732 75026 3439 5667 5079 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 26271 66936 40441 68158 49397 73116 60629 63286 70180 46030 24799 46859 19956 65274 35261 61313 28007 22264 14097 46800 53837 49369 24092 53900 54511 83774 36961 33060 42372 39175 40487 32059 45843 57071 52473 53019 50977 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 11531 59328 24689 21970 28321 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 22170 32095 26864 31861 8237 15348 NAPROXEN (CAS# 22204-53-1); (M+H)+ 3196 1619 3212 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 298542 174126 294340 126507 285161 188871 169789 228519 364974 267970 173780 243893 333478 209424 247913 176666 151757 297037 275228 133774 9004 354193 169336 363632 221787 241869 149489 291401 169305 270105 174957 255095 404889 147397 253024 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 1113 NICOTINATE (CAS# 59-67-6); (M+H)+ 10857 26865 21569 28782 13642 15640 46414 26960 14295 20826 78562 21054 32406 280205 96377 29636 24558 80624 150750 194316 90813 182471 133086 52055 101603 62611 63582 39812 168546 77083 67561 82563 157916 92912 NONANOATE (CAS# 112-05-0); (M+NA)+ 1615 NORADRENALINE (CAS# 51-41-2); (M+H)+ 2130 2545 3587 5569 3565 5318 3550 2031 2479 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 1031 NORLEUCINE (CAS# 327-57-1); (M+H)+ 37800000 33900000 56600000 33300000 32700000 33800000 37900000 37100000 36600000 33400000 37700000 37900000 28600000 32500000 26400000 31800000 35200000 31400000 29800000 31100000 30900000 30700000 26400000 28400000 27900000 44300000 30200000 41200000 25800000 29200000 27200000 27200000 24800000 25400000 25700000 24100000 22300000 31700000 26200000 27000000 31100000 28000000 21500000 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+ 3797 3125 3151 3854 4269 3920 2153 2988 4236 5000 2425 2369 2086 3736 2725 2565 1456 3187 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 918804 843808 76869 1013209 993174 951280 49628 855019 925071 925459 872003 867852 795952 929226 830205 892234 920093 900063 853887 997092 122151 948090 861339 869813 808718 761437 741621 953243 844208 146677 879620 935781 924854 898895 784411 757035 761614 846354 778943 817622 1092208 744100 NORVALINE (CAS# 6600-40-4); (M+H)+ 3336203 3087127 10100000 1666623 4116059 1417207 6318232 3309774 4184707 4333044 3283605 3532400 3342220 3026537 5769450 3971050 5462781 3684964 3786776 3534529 3414093 2694370 2785782 3119987 7605618 3666863 4292681 3184333 3630511 3266879 3127671 2906601 2768520 2426614 2548893 1755791 3517917 3214025 2872217 3492695 3350370 2355704 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 2358919 2135173 4853412 1479276 2243489 1856903 2577483 2061723 2323724 2674110 2095844 1934506 2067361 1833726 1792092 1653156 2035261 2150143 2112016 2451660 1853653 1762628 1328198 1410628 1968483 2950620 2312384 2529406 2073014 1903316 1964460 1905758 1932477 1659131 1418319 1324374 1071229 2462474 1905564 1624625 2125835 2056859 1134621 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 1106 1610 1049 1275 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 7723 19551 6853 9440 18182 13505 12649 5964 6140 6016 10991 5844 6710 4891 5294 4052 3658 4994 4129 7959 7265 12845 17433 10568 2442 13912 5173 3804 11982 5412 4211 4397 15066 6713 5835 4599 3193 1926 1624 4700 2324 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 1226 1580 OLEAMIDE (CAS# 301-02-0); (M+H)+ 1122 7168 2822 1091 17324 1195 2379 33782 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 120722 326488 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 26494 21151 18392 23896 35129 112817 115045 30685 13376 21274 24054 30843 32579 31921 32668 21149 32656 32566 23101 23775 31709 99004 38462 40700 80068 34265 15076 35688 36815 34215 45423 39873 36344 38490 23647 47394 33086 15040 33813 33858 34007 9870 36517 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 53191 61011 47394 69616 56631 62938 44687 41486 40292 28596 42485 29003 37407 31031 32178 48861 30827 25108 45738 22869 77615 79301 78101 82293 72196 25923 40944 42080 32264 30316 38025 30964 49198 70833 50786 55439 38433 25279 18919 20852 27798 11901 11721 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 1265 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 7851 3219 2902 1300 11407 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 2628 2343 1124 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 1999 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42080 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15021 15967 23477 17630 24044 32464 19201 31439 26417 25275 27147 24559 35329 65496 20085 17069 25247 26374 22156 26551 78188 19518 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 11343 3747 10194 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 50482 60748 46257 51022 56801 57424 40967 40794 39843 36545 34954 38536 35433 36683 50868 34457 26127 47636 26499 76146 80112 72341 99253 78856 27425 37902 39455 29225 31018 38413 36959 46365 60214 44772 58167 46261 25940 24418 19526 30869 15614 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 156928 212461 272740 168709 167163 137006 171943 232005 191351 208353 122274 133762 149122 259752 172229 273074 254691 160383 150794 155314 119059 102183 129295 133925 132096 116975 179940 190016 112721 122923 116175 267229 174272 161518 181110 138071 119388 212779 132199 141373 341336 156675 144169 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 160279 217744 167767 148044 185660 243334 202687 231565 129363 140599 150477 269239 170111 283870 262845 172736 159857 152380 125566 104656 139318 144112 146904 188245 292213 122934 133830 125619 275543 183466 168516 189646 141048 124772 231565 142507 152691 361260 177961 158667 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 22408 15019 38792 22262 16784 33185 36996 29839 27343 34501 44338 22998 18634 63989 26387 27097 25927 21817 32248 41696 42041 47307 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 11300 14535 30998 2126 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 1075 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 74770 161223 76869 63869 131262 57475 49628 855019 89332 65063 83514 93366 91285 106642 101196 61835 97401 900063 134052 997092 80625 115991 87348 869813 66203 50217 104189 134669 162143 146677 149653 65160 53064 898895 55494 120656 50788 846354 50382 69770 134969 744100 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 4015 2641 4158 3978 6433 3401 59640 4009 2512 4294 2417 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 1275 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 3411 1201 1046 1029 12173 6936 1323 PHTHALATE (CAS# 88-99-3); (M+NA)+ 1629 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 10864 26807 21569 28835 13715 15831 1841 29266 14309 22599 78562 21054 32452 280299 96412 29650 24563 80624 150704 194455 90895 182471 129116 52077 101603 62611 63628 39776 168546 77087 67644 82649 161547 92858 PINITOL (CAS# 10284-63-6); (M+NA)+ 4510 7814 4771 6385 11311 18381 17489 13015 14147 7228 12743 9334 10085 13360 8452 12088 9565 9541 6363 6249 12112 11371 19939 15659 12286 14460 7752 1881 30321 12065 12408 16815 10041 16040 PIPECOLATE (CAS# 535-75-1); (M+H)+ 421337 462578 476211 327473 31846 407466 591978 247656 31174 26268 456723 31771 35128 309894 28453 52434 35868 28978 28177 27948 508959 31664 27394 27156 26476 103516 25152 49108 20977 17778 19234 702681 33244 370959 127955 29518 331894 495640 20699 26773 24733 20294 21520 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 5650 9076 5243 4745 5650 7948 8517 13856 9893 11044 9680 9566 7134 7479 5693 10018 10632 6571 7257 8800 7471 7217 8947 8323 7894 5148 10094 5964 11028 9986 6627 8343 5332 6838 8864 16793 7219 8629 8083 8042 8832 7104 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 1412 43095 1045 1245 PROGESTERONE (CAS# 57-83-0); (M+H)+ 2136 2349 2333 2883 1517 3860 1156 3389 3007 1545 PROLINE (CAS# 147-85-3); (M+H)+ 1229722 1010371 2221553 1031595 1073993 955825 1279084 1021541 1218345 1040143 1377323 1432952 973111 1062995 941453 1083127 1228454 892857 984979 966503 955699 995170 762326 799942 810590 1789212 1114325 1414469 813019 1170181 1139567 840076 781039 671403 767947 765271 671050 1285892 981618 965183 1011674 884964 954544 PROLINE (CAS# 147-85-3); (M+NA)+ 10267 3720 4342 4053 3178 4648 4353 4061 110974 231175 203689 233542 234391 176736 2158 231034 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 295472 331107 421026 233229 178037 272048 374870 315453 302434 911250 357947 438022 229353 210733 516156 159944 278846 233261 484342 288911 215204 254108 137559 166984 193964 495057 533991 499809 212983 165598 192570 150188 133308 93696 46869 38064 315811 81926 197945 39635 146090 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 105285 140757 112515 120223 145828 234646 14139 88197 135587 212052 185037 290238 159829 73972 194462 124176 146426 247211 209275 101662 258238 202391 204671 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 2879 60639 1010 4633 1883 35653 14694 12285 39118 7279 1419 45903 3502 64279 16824 68549 18695 4526 1995 26714 8911 7982 6279 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 15327 19779 15716 24152 3976 19361 15565 13080 24089 21078 11272 4599 16522 7887 1014 36259 23827 14824 6822 7496 13732 11876 8010 14939 15109 2249 10167 6567 13533 13793 2246 13129 5230 6577 13737 9159 11934 9106 8055 9844 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 1010 1337 PTERIN (CAS# 2236-60-4); (M+H)+ 9298 18447 2673 15584 33047 18885 41548 22273 15078 21692 30255 55509 20983 18469 43850 21228 8889 PURINE (CAS# 120-73-0); (M+H)+ 46557 386873 338669 PURINE (CAS# 120-73-0); (M+NA)+ 9386 4493 7942 8578 3475 11506 22780 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 5008 21321 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 2545 1798 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 52061 56917 59021 58978 56510 28384 47306 45353 55099 47426 39479 43452 49637 60706 33997 71890 44366 53450 54399 40328 63303 57582 58949 49015 61280 23669 71102 41882 51904 56534 64305 68770 43679 86431 58050 48034 80230 42076 59620 64126 64792 90236 66690 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 45206 49297 45752 57751 46646 24381 37032 38932 49312 42137 30261 39543 45827 59337 29829 68346 34419 53146 46601 33722 60909 51928 49765 34073 40210 15004 37912 27633 42367 42568 58157 59216 36556 68325 58784 41261 78845 41469 51054 62111 57250 91950 66049 QUINOLINE (CAS# 91-22-5); (M+H)+ 107530 51854 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 1329 4124 6474 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 2660 1293 1763 1545 1228 1037 2987 1421 1565 1014 1442 2169 1008 4596 1092 1513 5105 1229 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 3526 3786 1517 2841 2822 2432 2558 2383 1977 1160 3347 1413 1398 1676 3035 3315 2110 2721 2822 1973 1685 2488 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 3201 2843 1647 2282 2543 1647 2755 2447 2530 1493 1303 1714 2154 2352 2349 2584 1723 1125 1245 1709 2733 1068 1964 1808 1907 RIBOSE (CAS# 50-69-1); (M+NA)+ 4846 4901 3471 3591 4134 4277 5400 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 4919 10254 18299 9112 6851 6968 7489 8370 13523 7132 11771 11593 6851 5675 5143 10014 6772 6692 7662 14827 5908 8670 8162 9290 12745 10588 15798 6925 7783 10221 5807 5675 11098 6440 8702 16890 6418 9861 SARCOSINE (CAS# 107-97-1); (M+H)+ 53232 60682 46363 56562 45245 44838 51678 39267 38241 37587 37375 56359 24235 32960 38641 36402 33720 46225 42071 44580 47862 33424 39302 38169 43274 38943 46810 46852 42021 50586 25906 69623 55162 26577 38283 38566 28740 51261 36953 27704 38348 22036 35772 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 3076 2880 3740 1099 1016 3212 SELENOMETHIONINE (CAS# 1464-42-2); (M+H)+ 7409 3527 8846 8338 6155 5547 SELENOMETHIONINE (CAS# 1464-42-2); (M+NA)+ 1399 SERINE (CAS# 56-45-1); (M+H)+ 48988 12426 8318 6037 18697 6829 1445 4817 15000 3985 18464 14105 12139 18214 6230 16420 51205 29511 15506 20881 21729 10707 9288 7078 22798 11092 37237 4626 25654 11552 SEROTONIN (CAS# 50-67-9); (M+H)+ 179456 251847 37117 196974 176606 402247 244204 235120 222021 86918 203102 115535 286861 183094 214572 313840 425031 109556 14000 27534 236893 261301 63116 80907 162985 96949 83103 198743 235665 46674 231365 194379 235700 338175 132225 117656 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 1127 2673 3800 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 693801 445866 123166 634458 601758 488004 594924 503398 530381 398620 279145 491710 635019 377359 99095 531287 301935 625105 381057 258628 673334 776267 763708 513038 443827 88918 139901 505005 489600 547818 732059 771757 920678 937899 893430 791885 1005196 220452 694195 856321 623621 922927 727995 SPERMIDINE (CAS# 124-20-9); (M+H)+ 56123 118107 75684 139828 42063 83889 113514 91919 89139 80390 100922 64762 136041 113113 66029 179279 186897 103116 149486 106755 42429 58630 53198 62568 143051 86454 47534 68379 68492 46468 35421 35616 60254 70839 151509 118015 34908 129891 93026 56422 89216 51223 65004 SPHINGANINE (CAS# 764-22-7); (M+H)+ 16446 17327 23511 14902 7665 7578 6938 13157 8284 10231 10576 8086 6107 18246 19031 13788 7584 12755 8671 9161 12449 13607 21453 2018 10931 15956 10857 9009 15930 7663 2906 11982 5130 5933 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 21427 25382 33503 20791 8892 17210 5007 8622 14167 14274 12285 28530 26662 20973 9892 18094 12374 13575 17994 21674 31279 19829 15023 13007 23561 15847 12517 26215 11510 16002 7442 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 2885 5021 2221 2415 2340 2032 2246 4403 3403 2591 3183 4679 3726 2152 2505 4069 4476 1594 2540 2011 2372 2641 2922 3159 3226 4038 2790 4638 5499 3929 2314 2552 2732 9971 1703 2039 2584 2974 3803 3395 5194 3374 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 27403 23725 17990 25434 23182 25057 23226 17934 20254 15514 21542 19503 21494 19160 18642 20187 22952 15321 25724 13125 27205 27668 32148 32277 28205 14672 18689 19255 13701 20001 29378 16078 22743 29098 20870 21689 17689 12997 15112 13759 18452 10627 10683 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 3910 6845 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 20578 17745 28919 12569 16813 47937 12844 16836 8783 16910 27952 9370 10932 26102 20079 17763 24992 21125 26942 5739 34077 31748 24685 31347 40704 15683 6925 SUCROSE (CAS# 57-50-1); (M+NA)+ 63784 29287 19931 33129 25233 37427 39437 30867 38334 32241 42080 38858 27870 22333 23922 14456 30347 30529 31600 26390 18795 15021 15967 23477 17630 24044 32464 19201 31439 26417 25275 27147 24559 35329 65496 20085 17069 25247 26374 22156 26551 78188 19518 TAURINE (CAS# 107-35-7); (M+NA)+ 7254 18304 28541 22058 26744 30778 20198 3292 4529 15988 3487 3022 15771 2623 27608 3081 2707 4524 16168 16567 16321 10398 2102 2842 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 1378 1245 5766 1214 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 11954 8994 11341 2596 8955 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 21992 7095 8639 2047 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 179876 4838 7107 32501 15175 23909 7693 58549 16774 12458 24717 17658 11235 4436 85870 21376 5262 3104 10079 13393 8981 3480 3595 4675 9217 6817 15915 3399 46771 15647 2122 2957 5942 8523 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 2074 2783 1211 4894 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+NA)+ 2072 1372 1549 2981 4557 2422 3102 3133 5118 3485 1650 2645 2383 1829 4191 5696 9399 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 1114 1065 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 3570 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 2082 1360 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 3197 4096 2626 2505 1902 4292 2911 3446 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 11090 8768 14007 8264 10562 6447 7703 4532 6787 6213 7061 7547 3443 13840 12457 9451 8812 8583 6745 4815 4705 10493 6797 8801 3102 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 57793 44988 24719 23036 43543 84711 9236 71297 63544 10515 72028 96658 20032 113223 101397 39934 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 10592 22408 15019 18086 31095 22262 16784 24795 31874 37539 29589 27343 44338 30120 22998 21823 18634 10879 19408 63989 26387 27097 23108 20766 2227 32248 42041 47307 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 37744 30579 120117 30319 30943 28708 55274 17069 61414 3678 23387 23276 5633 49819 47194 50545 52281 44835 59232 62319 59898 65829 42506 56652 20540 108742 63901 76637 44115 70630 61820 20502 33358 51371 10339 14889 91188 44779 52005 74863 1640 58250 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 105285 11540 140757 112515 120223 145828 234646 14139 88197 135587 212052 185037 290238 159829 73972 194462 193604 146426 247211 209275 101662 258238 202391 204671 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 208290 132527 75568 147095 187430 125260 119533 129327 132810 60380 168012 175164 120956 91322 84896 113514 196032 149707 133454 82400 144746 121445 139226 125872 153340 65443 109368 98191 101555 193769 111604 121567 138722 171635 227262 103322 135567 113314 79653 62320 89346 69493 63122 THYMIDINE (CAS# 50-89-5); (M+H)+ 16038 14404 THYMIDINE (CAS# 50-89-5); (M+NA)+ 67177 51437 24693 56744 50382 47545 51445 51055 54276 56206 43567 23641 36337 61593 37372 90158 74297 49116 58544 31480 61523 60372 62159 60216 41682 22573 50527 46922 45087 52164 33448 47824 41941 67761 48387 40307 49187 36649 49588 54775 45472 64417 38303 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 1448 1162 1138 1626 THYROXINE (CAS# 51-48-9); (M+H)+ 2972 3552 3924 4029 3231 4477 2867 2998 2751 3206 3300 4035 3009 2743 3014 2919 3067 1804 2563 3860 2828 2822 2060 1294 2188 2809 3087 2197 2103 1408 2880 3904 2460 2651 2883 2567 3483 1575 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 4816 3260 3284 3582 4727 5650 4564 5759 5312 5333 4990 19519 2725 3486 7275 1859 3355 4107 3124 3633 7301 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 1094 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 4917 3833 3361 3281 2836 6433 1014 6475 6443 2915 2226 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 13300000 11600000 15100000 12800000 11800000 12500000 14200000 13100000 13600000 13800000 15600000 13800000 9949682 10700000 10400000 12300000 10300000 10700000 12100000 13000000 13400000 13600000 11300000 11600000 10600000 11100000 11300000 15900000 10800000 11800000 12100000 11500000 10400000 10100000 10000000 12900000 10800000 14000000 12600000 10500000 15500000 12700000 9941901 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 565017 491987 546179 558807 514286 541372 623643 589813 613150 624511 691997 631073 469798 509312 489856 574506 496081 513875 572878 611430 626750 625355 525004 535773 490607 456882 522113 645266 502003 538422 561228 549204 492542 473123 481630 628159 534641 686061 621924 520421 744795 634426 487970 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 1413 1696 1218 2379 1177 3844 2672 3085 3112 22681 1393 1077 1284 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 1705 1206 1222 1765 1039 TYROSINE (CAS# 60-18-4); (M+H)+ 7982331 7038426 12200000 7735770 8801320 6388240 8085260 5423183 6213919 7367055 6671491 5835587 5894332 6003813 4462177 8111595 4793182 3975408 3434348 4711517 6336774 5231576 4356581 5995480 4114521 8879120 6171802 8867697 5317063 5706377 4659009 4917741 5912873 4918553 4224099 4408768 4190080 8262313 4451426 5658146 5348843 5001761 4508215 TYROSINE (CAS# 60-18-4); (M+NA)+ 64065 98307 69463 60388 58455 70954 53443 60015 69092 60888 45858 47709 34330 71028 45566 51465 45050 55347 42784 58587 44724 46289 47264 46526 40842 45595 39904 70833 36616 50266 52448 38102 URATE (CAS# 69-93-2); (M+H)+ 486318 252404 453721 490374 421458 711299 400189 451019 511843 456710 5809 413513 280325 326905 414408 315508 406032 166604 398907 206849 URIDINE (CAS# 58-96-8); (M+H)+ 6195 2967 3641 1531 URIDINE (CAS# 58-96-8); (M+NA)+ 13316 37022 6894 8323 4970 8990 10052 10748 11598 9011 11262 12320 38062 18559 15868 16618 7813 32667 UROCANATE (CAS# 104-98-3); (M+H)+ 1003167 991530 777618 538882 658070 653691 593949 591569 368135 430267 364406 251690 305709 218829 414824 213451 639203 175063 91285 226427 210512 204618 501635 304154 595562 205757 282806 640897 546677 507894 266707 307169 305304 746864 200813 URSODIOL (CAS# 128-13-2); (M+NA)+ 25945 59243 63760 22688 40678 58468 17926 55674 16797 9689 27327 44051 40395 38560 23106 31723 43851 35798 29597 21247 65028 41493 19595 15891 21022 25705 15302 19162 23822 34163 72961 36774 17161 14453 9299 13830 15837 16092 VALINE (CAS# 72-18-4); (M+H)+ 3336203 3084800 10100000 1666623 4107895 1391895 6318232 3309774 4184761 4332380 3283605 3532400 3336469 2750268 5768799 3963780 5462808 3684964 3787035 3262927 3414093 2694370 2785782 3119987 7604658 3479293 4292681 3184333 3629844 3265184 3127413 2906601 2768520 2426614 2539157 1755791 3625536 3208759 2872217 3492635 3349795 2353773 VALINE (CAS# 72-18-4); (M+NA)+ 403414 23749 18623 25544 25304 24732 26322 31141 24933 24999 51994 65081 22288 22652 194251 22098 24170 28909 26836 27176 26490 24847 32194 34315 25652 24619 26082 34826 229406 216983 25315 28977 23409 41443 35277 28287 38940 XANTHINE (CAS# 69-89-6); (M+H)+ 4896 9409 11270 8886 17162 9100 7978 XANTHOSINE (CAS# 146-80-5); (M+H)+ 27711 43852 23086 19125 21409 14351 26937 26304 20346 20993 24216 22343 28852 33680 24774 12930 15572 25400 13461 18673 19486 22694 43559 42933 52767 16251 46240 28460 20513 17726 28100 26949 30454 46982 16827 34201 19742 21368 17410 18841 22524 40951 12736 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 15681 24146 18920 11970 12748 9944 15921 17372 13300 11822 13886 12432 15102 21540 12984 10495 9362 15381 8146 9584 10658 15457 24308 27388 31640 26057 23041 11913 10061 16970 18915 16433 28818 11510 22243 10592 13339 11000 10037 15592 25628 7628 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 10997 7485 4195 2290 4789 12386 3616 10206 6314 3067 2568 4407 3537 2735 4119 6482 8645 6451 4574 10445 5704 10958 8446 4906 5068 3972 3377 2167 2483 4661 7318 5478 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 4968 7597 7783 7612 8993 3393 4977 7022 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 1178094 1203365 1233097 1173788 1176381 1154548 1117706 1173569 1142474 1173988 1174836 1149926 1222819 1167240 1185061 1188361 1145141 1109918 1055529 1205775 1190390 1223640 1195213 1248370 1222391 1125707 1170502 1255068 1081979 1102067 1067695 1180088 1098000 1148059 1211559 1143973 1156605 1176025 1132987 1109396 1270117 1169949 1006903 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 (-)-COTININE (CAS# 486-56-6); (M+H)+ 176.0946 1.862 854019 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0473 0.983 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1145 3.033 27476 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 182.0425 2.287 69726 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0486 2.529 80220 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 166.0479 2.53 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2894 22.886 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2932 22.735 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+H)+[-H2O] 188.1411 13.548 6991989 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1395 13.174 6991989 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+H)+ 330.2173 17.236 6166 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 346.2129 15.449 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.2148 15.45 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3333 22.239 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3336 22.366 460602 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 330.2224 17.652 6238 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3208 22.719 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3215 22.775 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3174 22.338 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0979 1.801 187790 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0684 0.721 439268 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.047 1.462 11266 2-METHOXYESTRADIOL (CAS# 362-07-2); (M+H)+[-H2O] 302.1883 17.368 66414 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0583 3.559 12046 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.026 2.604 643798 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0684 0.777 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3898 22.969 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3964 22.939 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6855 27.67 44260127 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 182.0562 3.996 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0415 1.028 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0634 1.831 64956 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0514 1.738 1662 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0432 2.935 86 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.0373 4.82 101 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+ 224.0787 1.424 11811 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0859 2.045 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0583 3.559 12284 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.0571 2.706 61020 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0738 5.714 12292 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 166.0498 2.222 70639 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2574 20.772 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 288.2067 17.355 5881 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+ 145.0726 1.824 18189 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0738 1.828 18189 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 164.0481 7.024 637542 4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+ 145.0862 0.898 500 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0644 3.81 62348 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0739 2.605 688030 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0581 0.657 440015 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 122.038 5.008 126 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0459 4.686 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0629 4.675 70 4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+ 124.0537 2.347 9958 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0522 1.926 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.052 2.189 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0537 1.923 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0476 4.996 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0902 4.529 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0895 4.532 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0581 0.657 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0573 0.655 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0789 0.741 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 191.0576 4.329 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0862 1.803 439280 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 125.0578 0.793 65040 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0433 1.13 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0425 1.173 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0515 2.056 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.355 24.643 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0738 5.715 385 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 169.0738 2.049 4624 ABRINE (CAS# 526-31-8); (M+H)+ 218.1037 3.563 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.062 2.905 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0315 2.612 96 ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1149 0.955 18230 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1181 3.889 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0544 0.988 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0976 1.801 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0639 0.69 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 427.023 0.579 10238 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0583 3.559 196 AHBA (CAS# 76045-71-1); (M+H)+ 153.0415 1.028 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0478 1.316 5950 ALDOSTERONE (CAS# 52-39-1); (M+H)+ 360.1957 12.986 5839 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 360.1968 12.402 5839 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 158.0424 0.705 439714 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0619 1.746 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 260.0303 0.918 123912 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 146.0206 1.034 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2221 22.877 5280934 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 430.3777 24.543 14985 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.052 0.722 66308 ARACHIDONYLCARNITINE (*) (CAS# 000-00-0); M+ 504.4083 23.214 101431140 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0534 0.911 6267 ASPARTATE (CAS# 56-84-8); (M+H)+ 133.0371 0.895 5960 ASPARTATE (CAS# 56-84-8); (M+NA)+ 133.0388 0.654 5960 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1032 10.776 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1059 10.776 2266 BENZOATE (CAS# 65-85-0); (M+H)+ 122.038 5.008 243 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0477 0.703 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 240.1206 0.638 112072 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1165 0.708 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0789 0.738 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0785 0.58 247 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2785 23.134 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2776 23.13 8343 BIURET (CAS# 108-19-0); (M+NA)+ 103.0385 1.049 7913 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.147 2.966 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5024 23.033 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.5039 22.975 46891735 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0812 5.637 2519 CARNITINE (CAS# 541-15-1); (M+H)+ 161.1049 0.676 10917 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1079 0.626 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1165 0.708 294 CHOLATE (CAS# 81-25-4); (2M+H)+ 408.2866 20.381 221493 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 408.2914 20.382 221493 CHOLATE (CAS# 81-25-4); (2M+NA)+ 408.2866 20.381 221493 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.288 20.379 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.355 24.643 5997 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 466.3105 23.851 65076 CHOLINE (CAS# 62-49-7); M+ 104.1068 0.684 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0651 0.862 1014 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 183.0668 0.66 1014 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 148.0527 11.584 444539 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2546 22.95 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1124 3.936 688597 CITRAMALATE (CAS# 2306-22-1); (M+NA)+ 148.0361 1.407 441696 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0262 1.049 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.094 0.674 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0954 0.675 9750 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 346.2132 15.449 5753 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.2148 15.45 5753 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.206 13.693 5754 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 404.2162 15.986 5744 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 404.223 15.78 5744 CORTISONE (CAS# 53-06-5); (M+H)+ 360.1972 13.053 222786 CREATINE (CAS# 57-00-1); (M+H)+ 131.0692 0.702 586 CREATININE (CAS# 60-27-5); (M+H)+ 113.0582 0.689 588 CREATININE (CAS# 60-27-5); (M+NA)+ 113.0592 0.696 588 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0662 0.687 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0219 0.795 6857538 CYTIDINE (CAS# 65-46-3); (2M+H)+ 243.0876 0.914 6175 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0863 0.891 6175 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0434 0.738 597 CYTOSINE (CAS# 71-30-7); (M+NA)+ 111.0438 0.722 597 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.052 0.722 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 179.0805 0.716 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 179.0778 0.657 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 179.0796 0.624 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 179.0792 0.613 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 179.0778 0.657 439213 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 179.0792 0.613 439213 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 260.0303 0.92 5958 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.052 0.722 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ 179.0778 0.657 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ 179.0796 0.624 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 179.0792 0.613 3034366 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0898 0.556 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0638 0.708 90008 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1456 22.837 2969 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 315.2386 15.446 11953821 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 313.2228 14.078 57357170 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 174.0149 0.85 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2902 21.726 222528 DEOXYCORTICOSTERONE ACETATE (CAS# 56-47-3); (M+NA)+ 372.2314 19.38 5952 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 227.0914 0.948 13711 DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+ 227.0903 0.922 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 227.0911 0.983 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+ 227.0916 0.931 13711 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 228.0749 1.703 13712 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3368 24.196 439577 DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+ 214.1296 8.021 445027 DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+ 214.1315 8.346 445027 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 218.1166 5.52 90495 DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+ 268.1456 18.98 448537 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 342.2622 16.99 53481671 DUMP (CAS# 964-26-1); (M+K)+ 308.0424 1.186 65063 EDTA (CAS# 60-00-4); (M+NA)+ 292.0931 0.948 6049 EICOSADIENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 451.3624 21.748 71464509 EICOSANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 455.3935 22.177 53477833 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 422.3234 21.379 87076458 EICOSENOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 453.3778 21.967 71464507 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.2546 22.95 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2579 22.804 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 480.3457 19.856 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 480.3464 19.858 115196 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0587 0.667 222285 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 272.1772 16.286 5757 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1602 16.399 5870 ETHANOLAMINE (CAS# 141-43-5); (2M+NA)+[-H2O] 61.0527 0.72 700 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 61.0531 0.656 700 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.0413 2.97 11756 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 194.0572 8.056 445858 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 129.035 0.667 3366 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0629 0.662 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 182.0781 0.696 11850 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 194.0423 0.581 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.036 2.066 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2221 22.877 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 346.1383 8.542 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1431 8.541 6466 GLUCOSAMINATE (CAS# 3646-68-2); (M+NA)+ 195.074 0.726 73563 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+[-H2O] 259.0481 0.696 439217 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0619 0.684 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0638 0.708 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0629 0.662 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0537 0.67 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0525 0.652 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0684 0.638 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.0416 2.059 743 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 275.137 1.914 53481622 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1544 1.406 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 90.0313 1.789 79014 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 449.3109 20.683 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.3097 20.555 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.313 20.477 9548796 GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+ 465.3124 18.891 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3081 18.903 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3068 18.903 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.309 18.901 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3172 21.747 115245 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 433.3187 21.755 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.0487 1.01 764 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 260.186 7.127 3246939 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.0591 4.82 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0586 4.82 464 HISTAMINE (CAS# 51-45-6); (M+H)+ 111.0798 0.551 774 HISTAMINE (CAS# 51-45-6); (M+NA)+ 111.0794 0.697 774 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 135.0362 0.696 91552 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 268.0573 0.938 10010 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0408 2.13 780 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0572 0.65 12647 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0567 5.694 1738 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1026 12.88 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1049 13.093 10444113 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 126.0423 0.699 96215 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0686 1.864 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+H)+ 174.0797 5.783 397 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+NA)+ 174.0803 5.813 397 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0634 8.449 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0646 8.449 802 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 161.0844 8.495 10685 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.1469 2.842 168379 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0947 1.613 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0937 1.554 6306 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 245.1625 4.639 169235 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1237 13.017 5281166 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0431 4.964 3845 KYNURENIC ACID (CAS# 492-27-3); (M+NA)+ 189.0423 4.921 3845 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0848 2.234 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0867 2.225 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0574 0.663 99289 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1106 0.636 6322 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1116 0.622 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.104 0.719 16217579 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0692 0.647 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0706 0.633 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0898 0.556 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0859 3.67 16217285 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1165 0.708 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3829 23.85 246983 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 208.052 0.941 102950 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2703 18.065 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0947 1.618 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0937 1.554 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2272 20.575 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2283 20.625 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2309 20.599 5280492 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 423.3338 21.104 6450015 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 205.0575 10.436 863 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2943 22.332 9903 LYSINE (CAS# 56-87-1); (M+H)+ 146.1054 0.556 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1045 0.57 5962 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 168.0435 1.779 86957 MALATE (CAS# 636-61-3); (M+NA)+ 134.0212 0.904 222656 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1165 0.708 439186 MANNITOL (CAS# 69-65-8); (M+NA)+ 182.0781 0.696 6251 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 260.0303 0.92 439198 MELATONIN (CAS# 73-31-4); (M+NA)+ 232.1221 8.625 896 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1156 0.708 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0515 1.016 6137 METHYL ACETOACETATE (CAS# 105-45-3); (2M+H)+ 116.0483 7.509 7757 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0789 0.784 94214 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0807 11.704 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.141 15.983 5281929 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0743 1.643 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0578 3.559 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0633 0.66 892 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 371.3025 20.023 3413344 N'-NITROSONORNICOTINE (CAS# 80508-23-2); (M+H)+ 177.0915 1.843 27919 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0837 0.644 64969 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 169.0866 0.619 64969 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 221.0915 0.522 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 221.0918 0.72 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 221.0918 0.719 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1005 8.002 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1016 8.001 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.0647 1.314 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0649 1.31 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0624 4.259 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0606 4.074 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0622 4.073 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0537 0.691 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0539 0.897 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0518 0.702 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0595 1.664 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0574 1.432 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0469 1.017 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0475 1.007 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1043 7.17 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1057 7.183 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 207.0909 7.737 74839 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0898 7.737 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 221.0915 0.522 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0918 0.717 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0437 1.182 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 309.1061 0.714 439197 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1055 0.711 439197 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 218.1046 5.242 903 N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+H)+ 218.105 5.031 903 N-ACETYLSEROTONIN (CAS# 1210-83-9); (M+NA)+ 218.1074 5.026 903 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.115 0.97 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0987 7.945 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0997 7.945 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0537 0.67 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0518 0.69 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0685 2.021 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0703 1.93 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.0703 2.179 439377 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0943 15.918 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0474 1.128 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 334.0574 1.045 14180 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0324 1.052 938 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1296 13.224 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.074 0.733 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0731 0.775 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0947 1.618 21236 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+ 183.0886 2.445 688100 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 183.0889 2.631 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0793 0.894 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0799 0.904 65098 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.075 0.988 439406 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 287.2079 11.829 123701 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 286.2011 9.565 71464472 OLEAMIDE (CAS# 301-02-0); (M+H)+ 281.2714 22.651 5283387 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 281.2695 22.64 5283387 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2552 22.573 445639 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 425.3502 21.565 6441392 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 216.1744 17.105 79034 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1276 1.141 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1544 1.406 65359 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 327.0948 2.558 83944 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1165 0.708 439559 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 398.3235 20.567 71464547 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3334 21.379 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1103 3.272 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1111 3.271 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0642 4.239 4687 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 149.0501 1.246 5852 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0536 3.808 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0785 2.487 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0804 2.644 6140 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 167.0956 1.275 6041 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 108.0678 3.677 7516 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.026 4.82 1017 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0324 1.05 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0789 0.781 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0791 0.686 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0787 0.627 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1014 0.578 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2217 19.845 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0629 0.714 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0632 0.613 145742 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 217.131 1.685 107738 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2216 16.815 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 352.2217 16.719 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2252 16.863 5280360 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 562.2577 22.956 4971 PTERIN (CAS# 2236-60-4); (M+H)+ 163.0482 1.862 73000 PURINE (CAS# 120-73-0); (M+H)+ 120.0438 1.332 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.043 1.393 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0567 1.371 1050 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0752 1.069 1054 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.0526 7.817 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0528 7.818 6038 QUINOLINE (CAS# 91-22-5); (M+H)+ 129.0569 2.739 7047 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2448 22.213 79050 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1677 0.721 439242 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1396 7.668 493570 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.1378 7.666 493570 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0521 0.722 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.121 1.561 439155 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0477 0.703 1088 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1224 13.016 5192 SELENOMETHIONINE (CAS# 1464-42-2); (M+H)+ 196.9956 1.493 105024 SELENOMETHIONINE (CAS# 1464-42-2); (M+NA)+ 196.9949 1.319 105024 SERINE (CAS# 56-45-1); (M+H)+ 105.0422 0.969 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.0946 1.861 5202 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0517 1.045 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1028 0.661 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1574 0.567 1102 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2963 21.047 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.296 21.055 644260 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2212 0.722 439531 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 427.364 21.884 52922056 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 174.0877 8.3 10457 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0905 8.289 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1165 0.708 5988 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0135 0.674 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 499.293 20.479 387316 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2919 20.177 387316 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.2897 18.178 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2922 18.177 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 483.301 21.515 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+NA)+ 483.3046 21.52 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.304 22.07 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.2978 22.13 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3029 21.698 439763 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 368.2784 17.975 53481681 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 370.2935 19.098 22833575 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0639 3.409 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0642 4.203 2153 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0578 0.909 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2321 16.812 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 370.2343 16.621 5283137 THYMIDINE (CAS# 50-89-5); (M+H)+ 242.0911 2.614 5789 THYMIDINE (CAS# 50-89-5); (M+NA)+ 242.0899 2.776 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 322.0552 1.324 12803287 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6902 16.272 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0581 0.657 5810 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 174.017 1.08 444212 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.0734 0.716 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0897 3.664 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0896 3.665 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 203.1051 2.629 439356 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+NA)+ 203.1057 2.617 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0734 1.36 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0723 1.364 6057 URATE (CAS# 69-93-2); (M+H)+ 168.0287 1.06 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0689 1.315 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.0674 1.317 6029 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0437 0.968 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2902 21.726 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0793 0.894 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0785 0.581 6287 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0329 1.048 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0767 2.322 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.0758 2.323 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0382 4.605 5699 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 150.0533 2.524 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1124 3.936 449093 METABOLITES_END #END