#METABOLOMICS WORKBENCH araskind_20170619_111716 DATATRACK_ID:994 STUDY_ID:ST000775 ANALYSIS_ID:AN001223 PROJECT_ID:PR000561 VERSION 1 CREATED_ON July 5, 2017, 1:36 pm #PROJECT PR:PROJECT_TITLE Michigan Biomarkers for Refractory Depression (Bluebird) PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Discovery of clinical useful biomarkers for treatment-resistant depression PR:INSTITUTE University of Michigan PR:DEPARTMENT Psychiatry PR:LABORATORY Mickey Lab PR:LAST_NAME Mickey PR:FIRST_NAME Brian PR:ADDRESS Ann Arbor, MI PR:EMAIL bmickey@umich.edu PR:PHONE 734-647-8239 #STUDY ST:STUDY_TITLE Michigan Biomarkers for Refractory Depression (Bluebird) metabolomics pilot ST:STUDY_TITLE study ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The goal of the project is discovery of clinical useful biomarkers for ST:STUDY_SUMMARY treatment-resistant depression. All participants were undergoing ST:STUDY_SUMMARY electroconvulsive therapy (ECT) for treatment-resistant depression (major ST:STUDY_SUMMARY depressive disorder or bipolar disorder) in 2012-2014. All subjects were ST:STUDY_SUMMARY Caucasian except BB060, who was Asian. Samples were collected from each subject ST:STUDY_SUMMARY at baseline just before the first ECT treatment (Time Point T0) and ST:STUDY_SUMMARY approximately 3 weeks later just before the tenth ECT treatment (Time Point T2). ST:STUDY_SUMMARY Whole blood was drawn in the morning in a fasted state (at least 7 hours) ST:STUDY_SUMMARY through an intravenous catheter or butterfly needle into 6-mL EDTA tubes ST:STUDY_SUMMARY (Lavender Top, Becton Dickinson Vacutainer K2EDTA additive blood collection ST:STUDY_SUMMARY tube, part #367863) and transported to the processing lab at the Michigan ST:STUDY_SUMMARY Clinical Research Unit within 30 minutes. Plasma was isolated by centrifugation ST:STUDY_SUMMARY for 10 minutes at 2000G at 4C. Plasma from multiple tubes was pooled and ST:STUDY_SUMMARY aliquotted in 200 uL volumes into 2-mL screw-cap cryovials and frozen at -80C. 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 29 ST:TOTAL_SUBJECTS 17 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0011919 S00017715 Pair:Pair 1 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011919 S00017716 Pair:Pair 1 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011920 S00017717 Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011920 S00017718 Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011921 S00017719 Pair:Pair 2 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011921 S00017720 Pair:Pair 2 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011922 S00017721 Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011922 S00017722 Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011923 S00017723 Pair:Pair 3 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011923 S00017724 Pair:Pair 3 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011924 S00017725 Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011924 S00017726 Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011925 S00017727 Pair:Pair 4 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011925 S00017728 Pair:Pair 4 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011926 S00017729 Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011926 S00017730 Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011927 S00017731 Pair:Pair 5 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011927 S00017732 Pair:Pair 5 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011928 S00017733 Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011928 S00017734 Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011929 S00017735 Pair:Pair 6 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011929 S00017736 Pair:Pair 6 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011930 S00017737 Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011930 S00017738 Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011931 S00017739 Pair:Pair 7 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011931 S00017740 Pair:Pair 7 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011932 S00017741 Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011932 S00017742 Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011933 S00017743 Pair:Pair 8 | Timepoint:T0 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011933 S00017744 Pair:Pair 8 | Timepoint:T2 | Treatment response:No SUBJECT_SAMPLE_FACTORS SU0011934 S00017745 Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU0011934 S00017746 Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes SUBJECT_SAMPLE_FACTORS SU9999996 S00020147 Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled #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 S00017715 S00017716 S00017717 S00017718 S00017719 S00017720 S00017721 S00017722 S00017723 S00017724 S00017725 S00017726 S00017727 S00017728 S00017729 S00017730 S00017731 S00017732 S00017733 S00017734 S00017735 S00017736 S00017737 S00017738 S00017739 S00017740 S00017741 S00017742 S00017743 S00017744 S00017745 S00017746 Factors Pair:Pair 1 | Timepoint:T0 | Treatment response:No Pair:Pair 1 | Timepoint:T2 | Treatment response:No Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes Pair:Pair 2 | Timepoint:T0 | Treatment response:No Pair:Pair 2 | Timepoint:T2 | Treatment response:No Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes Pair:Pair 3 | Timepoint:T0 | Treatment response:No Pair:Pair 3 | Timepoint:T2 | Treatment response:No Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes Pair:Pair 4 | Timepoint:T0 | Treatment response:No Pair:Pair 4 | Timepoint:T2 | Treatment response:No Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes Pair:Pair 5 | Timepoint:T0 | Treatment response:No Pair:Pair 5 | Timepoint:T2 | Treatment response:No Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes Pair:Pair 6 | Timepoint:T0 | Treatment response:No Pair:Pair 6 | Timepoint:T2 | Treatment response:No Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes Pair:Pair 7 | Timepoint:T0 | Treatment response:No Pair:Pair 7 | Timepoint:T2 | Treatment response:No Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes Pair:Pair 8 | Timepoint:T0 | Treatment response:No Pair:Pair 8 | Timepoint:T2 | Treatment response:No Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes (-)-COTININE (CAS# 486-56-6); (M+H)+ 286354 590970 285702 847844 270132 153884 130658 365639 580650 681443 550324 117259 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 15397 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 4626 2547 1641 1782 10603 5257 4432 4319 1651 2770 2846 1533 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 41515 34322 54454 48195 41122 40781 37043 37992 43474 32769 36222 44953 47446 38139 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 93125 31820 102591 98168 69279 75026 63754 65735 60018 59637 79551 63137 62337 59759 64404 63069 47994 70585 53185 72463 64078 69904 70898 66033 61711 62227 97972 104237 102211 97291 83982 69499 1-METHYLNICOTINAMIDE (CAS# ); M+ 2128 4263 2440 1997 4937 1700 1105 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 8043 6236 10972 7485 15426 10291 26494 17872 26132 14449 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 1556220 759426 1542525 2120954 1696790 1762947 1459027 1385723 1494303 1246163 1675710 1471851 1493603 1578996 1652131 1409950 1094681 1656306 952550 1257029 1409228 1662465 1194953 1282492 1422503 947976 1616503 1492059 1586821 1327953 1629607 1187095 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 15512 5758 4763 21180 17121 17563 2345 17628 14279 13126 2108 13783 5875 13112 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 122695 124153 190577 213995 62348 92269 35931 37937 120401 121327 162722 267101 98602 54721 81383 69051 69434 101151 21585 75656 60860 25243 94456 76844 127286 34251 759244 795496 142071 138626 425143 1885602 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 1984 3520 1884 3181 5339 3274 2332 2148 3236 2470 1235 3497 3417 3830 3186 1069 5073 7738 1824 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 380267 1099251 815381 862443 1416233 1029846 1243284 772654 1687121 1949476 2931498 2473536 1060942 1171807 1158515 1505874 1537381 2289088 572856 1914819 1105294 756738 2822020 2324289 1772860 358648 1020940 2151694 736279 484876 1081140 1333499 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 1269178 3196590 2486320 2604221 3952743 3050276 3600672 2415298 4629138 5236851 7055951 6249908 3163014 3488745 3425955 4228346 4321490 5905036 1870097 5132135 3306417 2380873 6822000 5913869 4822142 1238196 2955743 5402341 2340295 1628500 3283990 3966757 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 16534 37917 57503 26625 51776 25396 16453 16458 39612 56802 109613 72927 21370 23350 37685 60884 22474 50830 4596 60891 53089 13796 63840 48077 73350 8510 16581 69899 25318 14162 17534 33539 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 159565 65331 122136 31412 58483 3598 114504 2558 1249 1404 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 2760 1387 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 23082 30225 37881 26852 23502 15980 15393 18080 18905 30743 45899 28526 19656 15693 25187 23773 16975 31845 5084 31812 19496 11332 39298 35030 30619 6676 13786 39510 24027 17882 22288 17516 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 35102 56196 66950 43972 37896 23506 28788 32220 60581 93826 52822 27775 41879 43254 29903 58765 10582 61492 30224 16364 72498 72221 55024 29996 81283 42367 28760 29119 33923 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 14079 7026 8720 4105 8129 3492 6206 10991 6669 11452 13504 16997 8469 9015 11545 9285 12415 7975 6899 4733 6490 3284 7203 4518 9909 13873 3823 6863 11409 7734 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 70868 25074 43304 51891 49606 51528 18422 28574 34708 23369 49810 38529 31831 18647 30583 33835 10002 25049 28344 39014 38545 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 3415 4771 7016 3837 1661 6612 11962 18023 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 2027 4087 4311 6969 4383 5003 7087 7840 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 1207 2912 1655 2288 2234 1561 1584 2071 1499 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 2159 4156 2382 1401 6848 9874 3904 9607 7361 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 23526 18394 56628 62899 45102 82677 56470 81590 77047 39337 55998 77933 7929 86193 45076 33145 35143 35174 80498 61064 81535 119381 95338 13768 49661 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 2505 2794 4027 4003 1931 2629 1910 5492 4425 2912 2705 1938 3085 2214 2040 3713 2484 2909 2301 3124 3912 3930 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 5085 7640 23589 7382 9330 12332 17439 8358 20104 11271 11969 26754 17085 13115 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 2622 1248 3033 3525 3056 8697 4455 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 1158 1270 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 1356 1692 1720 1395 2695 6946 10526 5613 4263 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 7638 5023 33282 8407 6193 10058 27288 35477 32281 2192 13383 9359 11048 13150 12963 20753 11132 303769 9827 8518 16533 18253 21828 30831 23903 17857 20854 26174 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 21574 16183 15805 1038 1342 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 1668 2886 1994 1644 2165 1211 2630 1894 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 22010 8132 29889 35337 18772 15677 27237 29497 14312 20515 22616 27686 18771 18069 18072 25846 12546 14367 12479 21952 17967 20351 11946 11606 15869 30098 23934 21584 17584 22894 20605 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 1652 1658 1527 2934 2083 3749 2909 2402 1820 1462 6043 2555 2254 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 1183 2589 2884 6181 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 36599 54993 29945 29195 27520 33942 46226 30813 41712 38118 57028 37294 33870 39320 65571 36864 39597 101685 83177 49727 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 17019 68491 89573 87357 13400 55868 145117 54648 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 4535 15667 19449 16722 11672 29808 14453 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 27284 16492 28520 27557 44421 32283 66055 31409 44107 42818 50075 28110 47968 49485 33299 44503 46915 13438 13595 30883 48385 31113 75968 45934 34087 52316 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 1245 5666 14064 11200 7035 5864 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 4537 24835 31421 59555 24142 22128 17357 170217 165956 23337 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 6085 2635 6512 4680 7352 4408 15759 10810 6789 12207 5409 4324 5890 6058 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 14505 6549 10837 16407 13437 13338 14646 12048 8913 15441 17104 10821 13918 14612 13243 13960 13438 19049 4636 18469 11970 14896 14230 12981 18899 6301 24673 24115 13343 8163 12683 15478 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 2154 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 186043 202335 4095027 4800562 4977866 5522263 5087524 4666650 392884 180117 6506443 6618337 175367 6581340 5244457 5463934 158065 5352374 4258099 4457586 115906 193539 5689808 6174940 56160 3255866 114215 4837299 5857672 196789 184137 4627460 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 1147045 153915 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 534661 84369 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 2698 1074 1019 1261 4127 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 579620 722281 594643 646168 593496 735588 664798 713070 522494 639848 571705 592545 680986 717281 573667 551531 537588 625031 723496 721018 592952 531555 946116 891990 519678 662519 792987 884448 688377 752286 734256 651067 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 3850 5848 1042 2984 2957 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 355753 396759 438981 388003 461649 337944 318586 249305 447016 472024 549065 548495 372698 299130 398005 447366 339133 407791 172436 527896 501764 306417 418071 389422 425012 193111 300180 397903 376160 376860 258170 341595 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 1652 1658 1527 2934 2083 3749 2909 2402 1820 1462 6043 2555 2254 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 2158252 5287 6228839 7254 5598348 8272 6367880 3348 2531518 3474284 77822 6421482 3065 8945 4510634 2176 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2954 4655 2631 888521 2371 2581 2339668 2856 2100167 3781 2333313 1054525 1328040 27921 2618 3981 1314 2217625 11873 13046 1631693 7681 14137 ACETOACETATE (CAS# 541-50-4); (M+H)+ 1732 2763 3113 1898 3536 3326 2798 4904 2294 3029 ACETYLCHOLINE (CAS# 51-84-3); M+ 2713 ADENOSINE (CAS# 58-61-7); (M+H)+ 14079 5765 8720 4105 8129 3492 6206 10991 6669 11452 13504 16997 8469 9015 11545 9285 12415 7975 6899 4733 6490 3284 7203 4518 9909 13873 3253 6863 11409 7734 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 10425 12580 13204 7916 12942 104071 10321 13716 10265 8469 20129 16387 13855 31710 51404 6570 15140 13663 27670 15967 54710 11987 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 18531 7482 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 11193 12096 11661 7151 12592 9796 18442 3814 11331 18497 20536 9583 16796 17655 17157 17019 3233 19565 3110 21285 22031 19273 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 48378 42861 44434 47558 35493 72659 59124 1306 60207 30585 27600 54493 42706 43828 39500 45871 38357 66399 35271 34583 50328 46491 47759 2200 69619 43155 68307 93520 20679 62136 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 12359 9490 15650 16789 4629 20177 19687 18428 17962 9697 16249 21016 11677 24600 43169 16112 12310 8237 19568 14219 13025 15597 13651 26673 17309 19872 11583 21911 18150 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 3484 4157 8101 4046 21280 8610 8752 20400 7913 8710 9271 13439 14309 10506 10102 9668 33669 17225 21041 21238 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 2090 4506 19084 4300 1958 1491 1846 8208 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1528 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 5059 2981 BETAINE (CAS# 107-43-7); (M+H)+ 186043 202335 4095027 4735878 4977866 103968 50259 4666650 392884 165394 6506443 6618337 163945 53507 67954 5463934 145406 5352374 4258436 43702 115808 193369 5689900 6163172 50248 123395 103857 81426 90156 196789 184137 40669 BETAINE (CAS# 107-43-7); (M+NA)+ 12545 16538 11678 7442 3916 11707 7707 4753 10777 14256 9411 8566 6637 6886 20776 8411 9968 11714 6756 8943 12675 8848 10634 6690 11624 10202 7664 12777 10433 2977 BILIVERDIN (CAS# 114-25-0); (M+H)+ 15020 2462 21212 22947 9645 16407 14862 28510 11767 6137 11354 13929 17797 15330 12124 12238 5862 12077 6540 10631 20310 15844 7585 24277 25171 39799 33590 12181 29091 15405 14261 11843 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 3255 2789 2157 2050 3074 1006 2054 2314 1828 1618 1535 2594 1556 2420 3541 4787 3877 1377 3129 1973 1175 1071 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 5023 4020 6167 2749 4351 4591 2641 3171 3875 9029 4100 3084 3749 3181 1906 3236 6664 4895 2019 5606 5613 5210 3727 7121 5477 3163 2417 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 338190 127426 560490 205618 151209 142346 82136 74604 112276 110078 473823 209516 145575 178737 121731 138677 81525 123735 65577 309808 254420 78547 352807 343034 182977 90522 142572 301422 369247 441685 145853 179692 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 30724 17312 23610 39530 61519 90518 54838 151756 62144 70887 86647 66018 85340 536224 52649 85100 62919 76926 96617 104614 341638 274191 37725 66223 40781 50948 74453 55544 134602 12533 66782 47236 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1025 1038 4425 7481 7928 CAFFEINE (CAS# 58-08-2); (M+H)+ 394194 199526 1408583 1094952 6056116 5364520 1730 46046 2110233 197687 39006 42684 40984 486846 1700651 74548 81407 343558 954239 5419 302903 80078 27628 702146 299720 218691 50375 CAFFEINE (CAS# 58-08-2); (M+NA)+ 1544 16955 2990 CARNITINE (CAS# 541-15-1); (M+H)+ 1836265 2329654 4915166 4386433 1273471 1218495 2186374 1372653 1946256 2551638 1516993 2240168 1349814 856754 1620048 387670 1844676 1376094 1143024 1597820 1468109 3692053 1140544 1057723 788906 1045041 720699 1089827 1428372 1668291 CARNOSINE (CAS# 305-84-0); (M+H)+ 21461 11928 17913 26691 19381 12530 CARNOSINE (CAS# 305-84-0); (M+NA)+ 2545 1782 2640 1172 2041 1778 1009 2964 1252 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7117 3535 1354 2305 4450 3184 4828 9540 4764 5059 2981 CHOLATE (CAS# 81-25-4); (M+NA)+ 24837 1843 5672 5167 110560 13466 12978 33247 156816 4303 2940 139938 98383 2062 8315 2605 2443 11065 7310 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 355753 396759 438981 388092 461649 337632 318586 249305 447016 472024 549065 548495 372698 299130 398005 447366 339133 407354 172436 525220 501764 306417 418071 389422 421493 193111 300180 397903 376160 376860 258170 341595 CHOLINE (CAS# 62-49-7); M+ 12150 5838 37068 12086 8925 9007 9480 10106 6934 8856 7462 21834 7041 9447 9009 7769 4957 9902 6772 4224 6352 17829 16430 7166 8164 5765 14742 14541 22370 8501 5519 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 24043 7732 14840 14804 13803 11503 18885 12352 13055 19339 8572 8822 12383 13503 1896 4884 13310 2955 10967 8924 11320 17465 19404 7154 12164 20219 17846 36856 15191 13237 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 18207 9898 13297 15383 12632 12705 9707 4838 14065 10914 15568 19352 12900 10820 14152 13203 14952 17435 5129 13281 11873 9142 9439 7630 16357 9968 23198 8174 18864 16438 12061 12870 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 5552 5321 4177 5503 2146 3839 5097 3500 4593 3268 9911 7881 3829 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 1336463 778973 1858906 1678909 1630622 1786019 1609960 1734358 1825761 1810453 1742676 1834706 1777399 1795056 1736855 1730372 1512408 1839652 1203468 1804476 1677848 1723035 1715118 1679078 1717308 1064194 1692595 1836891 1767266 2008896 1837170 1947775 CITRATE (CAS# 77-92-9); (M+NA)+ 150945 89378 140921 182386 203949 219190 186795 195403 151950 282417 166051 237737 176661 166626 151951 148169 298361 279788 149729 335829 108299 189087 180908 133489 128926 208799 436307 213346 321382 334468 211586 151294 CITRULLINE (CAS# 372-75-8); (M+H)+ 9181 11629 5125 10437 6063 3805 4399 5649 8122 10872 4633 4172 3205 CITRULLINE (CAS# 372-75-8); (M+NA)+ 2646 1408 6518 1236 1077 3491 7194 4713 1010 2871 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 1984 3530 1884 3186 5225 3234 2332 2127 3255 2484 1248 3583 3417 3104 3920 1089 5108 7693 1839 CORTISOL (CAS# 50-23-7); (M+H)+ 26814 13176 27532 21075 19588 27430 27339 24250 14546 25505 8899 21584 31183 22012 3885 18772 23762 60125 10781 19663 19619 27173 25825 31672 29606 17939 50355 27383 31774 35347 36462 23664 CORTISOL (CAS# 50-23-7); (M+NA)+ 107930 55479 110344 83729 78696 117708 114446 102226 59278 104878 36305 86346 125884 100368 54613 78761 96916 238835 49736 77274 82789 119098 109686 130348 121990 77287 203889 115113 133309 148686 157286 109368 CORTISONE (CAS# 53-06-5); (M+H)+ 3619 1789 2783 3053 3314 3914 5251 6154 2457 3921 2809 5298 4651 4901 4266 4232 7161 1895 4750 2686 4126 4590 4847 4304 1355 5552 5958 4168 3453 6290 5462 CORTISONE (CAS# 53-06-5); (M+NA)+ 7943 3770 5616 6695 7536 7634 11884 11876 6095 8594 4497 9858 10009 8776 10761 8741 10061 16250 3956 9460 6060 6688 8431 9065 11406 6130 13205 12151 10198 10594 13296 12255 CREATININE (CAS# 60-27-5); (M+H)+ 18223 28792 21405 22327 27886 9903 28712 33549 22598 26686 25486 7235 31483 27899 8757 CREATININE (CAS# 60-27-5); (M+NA)+ 12758 15557 14485 14341 11389 4959 18242 11866 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 2771 5459 9169 1197 6637 1593 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 1584 2310 1312 1913 1723 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 4088 2577 1320 5494 17506 2717 1317 3133 1523 12495 10587 CYSTINE (CAS# 56-89-3); (M+H)+ 3917 8202 15190 3012 14511 18132 CYSTINE (CAS# 56-89-3); (M+NA)+ 2035 2018 1209 1127 8984 2006 2307 10688 1093 4289 2849 2463 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 7486 9588 7698 8477 10535 10775 9043 8347 16012 11716 9646 10745 8791 13186 11821 8618 9009 14890 11830 12554 8766 11797 16608 22072 11160 10901 11913 13180 12656 12910 12318 9845 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 2545 2230 2658 2430 1033 2035 2781 5632 10154 9199 6452 4516 1268 6623 1616 3184 2981 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 3773 1912 2844 3091 3424 2410 2746 2824 3181 2312 2646 2366 2107 2551 2979 2820 3714 1094 3407 1926 2655 2824 2171 2417 2694 1923 1506 2150 DECANOATE (CAS# 334-48-5); (2M+NA)+ 8537 4990 7662 4804 10744 4014 7099 3510 3218 5987 5462 4056 4545 4114 11013 5931 17383 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 5078 19958 16696 39570 63053 62690 53653 46365 31204 78499 59752 46566 48035 45019 99434 72257 76920 26850 67389 52344 45380 22897 61485 105498 25555 138960 24095 12453 45927 34759 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 15980 12972 7736 17188 18762 39638 51689 35355 24532 23395 30655 29132 33765 33797 30061 73347 32025 32004 25942 39511 34713 31426 8367 20045 35974 15107 57311 13001 33337 16233 21784 20680 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 19999 29995 18428 68487 28360 47976 21735 32624 42822 2670 34092 4049 27503 24402 69051 95943 31324 19903 27422 47702 3190 45860 20795 84118 58708 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 1521 3306 40143 21273 11144 1186 8617 6473 10312 10277 6772 2255 1024 1179 1925 1199 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 69419 60483 DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 10113 9105 4272 2346 8858 13753 4547 4603 6474 5411 4304 16378 6755 4732 5146 12857 4355 3590 6139 6588 5167 1484 8646 17577 3139 12335 1672 3761 1565 3423 2352 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 10113 9105 4272 2346 8858 13807 4547 9861 6474 11917 12719 11247 6755 4732 7435 12857 4430 6139 6588 9013 1484 8646 17577 3139 7595 10723 3761 1565 3423 3151 EDTA (CAS# 60-00-4); (M+H)+ 30200000 24700000 61400000 64200000 62500000 62100000 66900000 63500000 64600000 30900000 31900000 32700000 67600000 30400000 31200000 32400000 30900000 68100000 61900000 69100000 76200000 28100000 31000000 76000000 70400000 57800000 27200000 65500000 54300000 30300000 30800000 EDTA (CAS# 60-00-4); (M+NA)+ 3204360 1103204 2240658 2099433 2020126 1787325 3890667 3368556 2114289 1983997 2168556 2884359 1233778 1654919 1890471 1221866 2270637 1579341 1960513 2199874 892416 2143408 2681740 1698828 1277773 1844701 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 1968 4139 1471 5281 5942 6482 5376 4930 14786 15310 6760 7627 6381 8938 7274 11300 9603 8955 4780 8839 11499 7569 6396 5789 3369 5481 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 18207 9898 13297 15383 12632 12705 9707 4838 14065 10914 15568 19352 15178 10820 14152 13203 14952 17435 5129 13281 11524 9142 9439 7630 16357 9968 23198 8174 18738 16438 12061 12870 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 21205 3860 17828 12323 4276 5002 3612 10583 4679 2963 14958 5850 13012 11977 12125 12661 6078 18407 2103 11667 4798 4089 3121 16248 3708 11024 17248 8168 13744 4338 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 90392 37442 86742 89022 84725 85967 85897 83146 83518 85205 88530 87488 82876 80044 78151 64109 82472 52902 82575 82318 81016 79352 71651 76906 59793 89375 86307 83434 80984 85925 75646 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 1122205 547906 1085239 1106006 1102525 1102150 1114342 1096934 1081036 1116889 1133245 1135033 1082826 1135707 1057926 1052174 844321 1098307 769343 1114666 1081283 1099272 987959 999263 1016257 829843 1120448 1141855 1086694 1112236 1114458 1066059 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 5000 40194 20983 23270 21152 ESTRONE (CAS# 53-16-7); (M+H)+ 1396 2806 3034 2715 1624 2374 2081 2055 1714 3139 1904 2211 4680 1604 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 6562 2584 6835 1331 3053 2449 2971 2346 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 5103 5646 3512 2287 5710 4088 1496 5059 3679 1442 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 5198 11085 4179 8780 6461 78537 4500 FERULATE (CAS# 1135-24-6); (M+H)+ 1440 1092 2414 5219 3394 1204 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 5325 7454 13280 19517 13170 21202 12265 10439 9463 20674 8796 20797 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 1441696 412599 1254573 1334051 701351 129071 740797 759033 1296864 1516891 667135 98061 210201 476065 532671 1493900 278974 698357 482851 670084 986960 422323 606240 1086294 799682 724811 208123 74899 883224 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 2542 6432 2721 2509 4547 5821 6164 1126 2644 3448 2934 5344 6075 5410 2730 6203 4010 5850 8069 9599 3091 5360 6626 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 11193 12096 11661 7151 12592 9796 18442 3814 11331 18497 20536 9583 16796 17655 17157 17019 3233 19565 3110 21285 22031 19273 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 5156 5024 3554 4988 5264 4837 4902 5726 4742 4818 4785 4932 4513 3354 4964 4189 4889 3302 5121 6037 5144 5179 4020 6037 3504 6348 5324 5082 4992 3794 5671 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 2545 2230 2658 2430 1418 2035 2781 5632 10154 7863 6452 5118 7555 2305 3184 2981 GLUCOSE (CAS# 50-99-7); (M+NA)+ 1441696 412599 1254573 1334051 701351 660756 740797 759033 1296864 1516891 667135 681758 429918 476065 532671 1493900 278974 698357 482851 670084 986960 422323 606240 1086294 799682 724811 935053 1069709 883224 GLUTAMATE (CAS# 56-86-0); (M+H)+ 8322 2479 5482 1038 2901 3232 2463 23456 11087 1300 6647 6725 1587 4379 10776 3904 2383 1180 2457 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 18000 26533 89027 112915 118100 18077 18273 12791 131449 115278 146582 18423 13961 18982 23493 22236 70942 16899 17575 19471 86658 134962 25481 68998 19984 58723 13347 10417 15313 92969 7905 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 21132 65901 44918 27823 120771 102050 111373 129014 147635 101082 135073 154833 139552 174011 115126 136652 64848 677597 52265 91001 109740 102700 283939 223486 89244 13491 161189 146185 34068 78754 210949 133938 GLYCINE (CAS# 56-40-6); (M+H)+ 14550 21922 26547 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 1979 14625 5240 1669 5066 1072 3812 5409 2407 3783 2651 1852 3730 1655 6222 2166 5532 3871 3395 7226 6330 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 4411 6526 7994 35008 21002 44627 9798 2634 27365 11199 14819 24043 13477 3155 42857 5698 11065 2749 8192 16194 4541 24397 3277 7127 20250 15376 4363 4633 5930 9926 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 17135 25906 29002 137721 74649 166369 35318 9884 117043 29651 47907 58940 94265 57682 8723 156834 17280 44046 9992 30366 3548 69134 16472 97238 4424 25712 75798 61207 21864 17543 22708 28234 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 1145 4166 2596 3222 3072 1152 4884 1786 1377 4946 1798 5378 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 1787 1144 2612 6326 8455 5239 6748 6065 3428 10195 2855 5886 3217 4953 2595 8688 1487 5978 7130 10976 4241 1558 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 3548 1740 3319 1213 2017 2775 GUANINE (CAS# 73-40-5); (M+H)+ 75932 80050 83948 75386 106479 95039 68068 95406 63974 58945 81055 93077 64996 75830 63269 62420 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 5533 4639 10104 12895 16977 10982 8455 12715 21366 22110 24080 21195 18412 34980 21846 23757 8929 22366 15045 14529 6844 13840 16955 3094 42066 7120 4287 14879 14818 HIPPURATE (CAS# 495-69-2); (M+H)+ 26202 17686 111503 31986 14466 87742 115596 103218 44752 30670 36898 46123 38624 67706 35999 999065 34473 56993 69212 102878 74804 61382 66472 88608 HIPPURATE (CAS# 495-69-2); (M+NA)+ 50125 33210 194344 49842 35251 60093 166592 213791 175628 87866 57106 66956 85508 68808 126254 68094 1976855 62773 57945 96446 102383 132866 195529 151721 122465 161528 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 1064 3238 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 1958 3353 1610 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 273595 186091 270051 317694 180096 342111 357949 164907 535037 290964 236035 465817 158283 288101 384886 214265 266883 214060 330161 295070 185888 409178 332876 556601 184805 244392 446436 289579 277412 222466 337328 354586 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 48796 161508 118175 80306 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 84417 5273 876378 29885 4007 3096 5983 2317 4489 1896 4449 12923 266545 2181347 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 431678 2194 6615 5319961 138228 12756 11744 2778 5898 6534 20654 2257 62172 1571693 13000000 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 35405 43387 90313 104395 62244 42763 44821 36442 53715 53155 57958 107665 40610 51739 46417 82035 64469 95460 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 14016 6486 13608 18071 36912 40539 25436 18297 8905 17917 9196 14912 22788 19926 8058 24819 12370 7179 9965 16942 13063 43360 13364 11447 15853 22941 12417 18770 42006 27403 40837 19736 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 30724 17312 23610 32248 91515 90518 141859 151756 62144 70887 86647 44049 181342 536224 55387 64823 93051 68252 96617 104614 341638 274191 32117 57212 93262 50948 74453 53675 134602 12533 66782 140083 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 10100000 6045327 8345167 10200000 9203110 28900000 9291627 9043491 26600000 6873460 9857668 10400000 31400000 35500000 31300000 30400000 7394029 32100000 5191303 7307927 8968879 29800000 32300000 35400000 24600000 5960481 26300000 28800000 32500000 28100000 33700000 27300000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 6622 23753 32994 31867 26414 21155 30508 17386 24071 69889 40575 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 92664 38158 52979 62374 114440 134451 233661 78261 92023 116919 183827 160137 277691 431015 297121 315965 147726 94265 120191 236749 135680 156399 171712 202363 46826 17523 122451 53324 157013 48642 182604 151692 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 10617 5582 13032 13845 18084 25066 13613 17195 9313 10150 13157 16519 10441 13953 9043 10690 10363 11902 12482 6536 12602 7653 9379 22068 9284 20053 17388 18998 12517 KYNURENINE (CAS# 343-65-7); (M+H)+ 415462 233262 577126 608078 450172 507413 352929 353320 347939 281773 446566 518038 385397 389868 437070 476481 308854 375615 250245 349856 350091 388138 236526 310159 329894 264649 430323 509843 465946 350911 495338 323494 KYNURENINE (CAS# 343-65-7); (M+NA)+ 10441 5284 18201 15240 14902 13963 7935 8105 6655 9987 7737 2382 11065 7833 7695 6099 8492 7034 9894 6712 7489 11330 14906 12498 4841 9651 7222 L-ARGININE (CAS# 74-79-3); (M+H)+ 15581 29604 16509 37336 16710 14295 19950 25414 24056 18141 21800 19476 19517 14200 19782 28631 19652 11009 17271 12906 15455 22919 24329 18924 20304 11484 9474 18707 21235 L-ARGININE (CAS# 74-79-3); (M+NA)+ 8408 7076 10110 12518 10952 11030 11133 13682 13764 12702 11268 10471 12058 9286 11465 12140 11254 12628 8751 10322 9246 7528 8854 10704 9812 13706 11573 5585 7929 11618 12485 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 52975 18315 19992 47380 57319 54837 34692 14837 128368 61571 36243 64610 33139 25560 13430 35089 209185 129909 10446 37660 41052 25189 265541 81808 35612 32057 33143 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 4956 6468 5253 4084 5702 5678 4958 6753 4545 3815 6279 8060 6650 4971 4344 4286 5119 4619 4693 4514 3297 3835 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 7486 9588 7698 8477 10535 10775 9043 8347 16012 11716 9646 10015 8791 13186 11821 7714 9009 14890 11830 11450 8766 11797 16608 22072 11160 9634 11913 13180 12656 12910 12318 9845 LACTOSE (CAS# 63-42-3); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7117 3535 1354 2305 4450 3184 4828 9540 4764 4371 2981 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 3804 2951 2184 2274 2470 2248 1389 1688 1466 2492 1998 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 5554 6155 15065 21853 16859 14197 9846 7403 21956 20172 10472 11190 12444 22940 22791 26493 6463 16520 16177 11835 8401 22049 23077 5259 23734 5040 3623 10346 8995 LEUCINE (CAS# 328-39-2); (M+H)+ 19800000 12800000 17300000 19700000 20200000 28900000 20900000 19400000 26600000 15700000 22800000 23100000 31400000 35500000 31300000 30400000 17000000 32100000 14100000 17000000 20800000 29800000 32300000 35400000 24600000 12500000 26300000 28800000 32500000 28100000 33700000 27300000 LEUCINE (CAS# 328-39-2); (M+NA)+ 19578 23753 29005 32994 31924 26414 21155 30508 17386 24071 69889 40575 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 2411 8315 1683 17543 23820 32162 29228 18384 32378 20498 33535 65798 32730 53760 25985 38120 27072 40480 30367 60249 28555 30331 19680 27893 21957 5151 29272 15400 12459 24020 29401 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 3499 3294 5709 8874 1033 LYSINE (CAS# 56-87-1); (M+H)+ 40528 40553 28613 33928 29512 29395 31080 36202 29885 24125 35439 36627 37459 44140 38782 33966 41932 37917 34958 34777 36469 31624 28840 42600 41042 35492 39112 38955 36863 34271 48360 41154 LYSINE (CAS# 56-87-1); (M+NA)+ 8322 7161 6850 7757 6575 8476 5142 6877 9381 6664 7102 8500 9146 8786 7857 9337 MALTOSE (CAS# 69-79-4); (M+NA)+ 2545 1682 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7555 3535 1354 4450 3184 4828 9540 4764 5059 2981 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1354 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 4193 2981 METHIONINE (CAS# 63-68-3); (M+H)+ 1966392 1203267 1860926 2229545 2429860 2216947 2144107 2319267 2058066 2067913 1902551 1953158 2127534 2710392 2306475 1604231 1746062 2344968 1466075 1526871 2177674 1749555 1980045 2101113 2253242 1561770 1748217 1963492 1676390 1668411 2029006 1528221 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 1369 1395 2348 4588 4186 1882 2572 2479 3699 3187 2853 2111 2048 8143 1618 3691 2117 2158 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 4530 7551 8897 16651 17301 14627 5696 11661 9433 9761 16141 11505 3813 11040 7248 5082 6616 9254 9416 32162 9107 13178 13095 8713 12079 10006 7170 2189 19540 9907 METHYL JASMONATE (CAS# 1211-29-6); (M+H)+ 13200 9142 7921 4895 12683 8784 8086 5881 7124 10615 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 41653 35076 38635 39385 41214 38820 35887 39005 43307 36304 37986 40310 41826 37668 32941 40326 37693 34903 38190 36117 41119 37571 36589 36445 35943 43118 33757 33611 36891 39693 41284 34458 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 3225 2097 1509 5587 5733 3295 1864 3686 1168 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 1441696 412599 1247360 1334051 147612 129071 740797 759033 1296864 1516891 217948 98061 210201 476065 532671 1493900 278974 698357 164360 213171 256958 422323 606240 1086294 799682 724811 208123 265449 883224 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 3269 4012 7965 8962 6671 6326 5154 4984 16501 16155 4995 6125 6768 9753 12284 16188 4731 8920 7491 6299 8560 11601 9663 3218 10157 3964 1547 6466 6476 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 3055 4810 4813 45484 6660 19435 6709 13709 8129 3697 9740 8802 10074 16527 2884 10924 8332 93650 12234 7954 3688 4397 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 1214 1105 2941 4994 1048 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 1043 5826 1078 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 5637 8141 4903 4672 4909 6207 6567 2447 4173 2676 4674 1060 1917 2275 3400 3683 3441 2748 2203 2782 2596 7100 6169 8929 5236 3975 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 10618 2479 7307 2171 4244 4416 3625 2913 2393 2679 1606 8831 3265 6162 13583 5383 4855 2030 1993 1926 4994 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 22301 73593 89027 404277 598041 109080 478569 532077 135549 115278 146582 535639 22340 115375 18982 23493 25085 126231 39005 17575 23509 93123 141911 32367 74495 19984 112092 95732 92265 99539 92969 96310 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 25971 8783 11113 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 34086 19187 42872 29171 41436 26444 27968 48878 52144 29606 33721 29250 29814 30635 39808 30903 20982 28528 29893 58565 35629 52634 42378 27864 28628 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 1424 1114 2361 16004 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 13612 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 5727 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 2133 23893 36796 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 3833 6508 9971 3364 3392 19765 2410 7629 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 4289 2547 2668 2585 2685 2402 2994 4245 3349 2414 4472 1637 2903 2280 3180 1292 2669 4458 2886 3598 2226 3162 3248 2264 3938 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 1466 1725 1916 2128 1563 1458 2203 2267 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 10618 2479 7307 2171 4244 4416 3625 22820 13517 2679 9695 8831 1124 3265 6162 13583 5383 4855 2030 1993 1926 4994 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 5514 40392 15083 21507 27686 4810 8672 19517 9098 27998 47948 8496 8950 15344 5600 36225 37806 19932 13459 13065 17343 11604 16257 25871 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 6833 14038 25916 29664 60617 20531 25370 21066 7302 19127 32141 26254 62755 28249 25063 22975 18409 NAPROXEN (CAS# 22204-53-1); (M+H)+ 1600 21459 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 61748 49804 48842 22662 37371 82271 35080 112120 59071 99834 107082 94088 125962 83885 36840 43114 40002 37683 112323 74840 37077 48110 NONANOATE (CAS# 112-05-0); (M+NA)+ 2585 2881 1716 1991 3333 3349 2343 2973 2991 2354 3814 4161 3001 3726 6723 NORADRENALINE (CAS# 51-41-2); (M+H)+ 1801 1255 2590 3171 3221 1481 3694 2697 1213 7054 3930 4756 3288 3188 4016 NORLEUCINE (CAS# 327-57-1); (M+H)+ 19800000 12800000 17300000 19700000 20200000 28900000 20900000 19400000 26600000 15700000 22800000 23100000 31400000 35500000 31300000 30400000 17000000 32100000 14100000 17000000 20800000 29800000 32300000 35400000 24600000 12500000 26300000 28800000 32500000 28100000 33700000 27300000 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 344321 442236 384532 431666 353165 432428 309743 477527 400319 443632 490689 545522 342965 503602 422809 433321 526050 371447 37774 505340 399490 385300 230132 284330 472831 376471 401599 274777 460594 103278 362386 508628 NORVALINE (CAS# 6600-40-4); (M+H)+ 5354161 6246067 4095027 4822562 4977866 5522263 5242189 4848533 4787434 3872102 6506443 6618337 5851594 6579894 5250901 5480026 5137979 5352374 4261093 4473356 6093030 5661191 5710564 6461679 4231730 2697742 4452236 4856102 5870226 5444821 6001961 4629534 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 3060807 3858928 2281285 2698309 2554669 2845570 2962858 2698438 2623237 2056069 3708919 3554038 3176625 3601677 3022668 2900217 2980256 2987601 2248344 2477835 3414915 3033745 3062060 3449651 2451699 1971584 2425259 2777598 3233213 2805430 3283921 2482823 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 68573 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 4074 13183 11688 23219 42174 48193 34711 35858 26427 54833 44950 39656 39730 34882 82059 49811 52478 26869 51548 41914 35832 16882 41491 74639 15545 124295 16909 9279 34620 28852 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 2047 13642 21061 28551 16950 78577 44747 27904 38251 38757 78663 56938 58045 29500 74015 50199 34003 90609 13335 36959 43470 6053 14791 7040 7756 32273 13336 2346 19867 53150 OLEIC ACID (CAS# 112-80-1); (M+H)+ 3609 2391 2149 2460 1629 1662 2178 3335 4201 1914 2222 2848 2206 1949 2124 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 30884 19830 17654 24579 15010 22211 21509 22182 17850 19845 21427 20887 21420 12576 13177 15671 21583 20522 12258 17183 21777 17945 3119 12280 34121 15878 17092 17170 19516 15597 18962 20637 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 15244 24269 10683 42389 49139 56308 35024 33912 71816 44121 92092 180875 56517 64923 47169 57928 58885 104410 34520 106577 67809 58294 46172 60131 61838 21456 96784 32197 47424 2078 46311 52700 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 8550 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 569746 6572 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 1147045 153915 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 6351 2185 1185 8425 4907 2676 8756 1579 7938 3867 2480 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 122184 566041 71169 2337 534775 285095 28479 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 100250 479049 844181 383690 107758 751260 21081 660023 253682 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 239012 1421673 1919 3236990 840081 247334 2706888 46889 2155025 3510 748873 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 4240 2981 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 2764 5029 5773 10217 5244 6085 10179 6839 17273 27642 8557 6018 6644 12317 18361 24418 6740 11837 6844 7298 6096 10300 13203 4464 20205 3345 5456 5823 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 12308 26234 11317 30883 38370 40442 32548 22334 35628 31329 86378 92470 38921 41706 35459 50848 40341 67165 20779 57733 51847 29207 50475 56895 44819 14191 36034 28920 21318 3336 30148 36788 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 15849 41300 42683 28063 35491 32417 45716 27748 26413 27534 24922 26591 30522 35533 37775 32724 39500 19750 17097 72074 63999 25995 86380 76690 58494 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 37560 12834 34117 37592 28331 31824 27255 15347 39486 20491 25312 22365 24524 20781 23610 24662 29247 34284 25017 35002 18559 14786 24372 14393 63944 51250 21981 25027 78114 62217 48519 33022 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 115184 22107 166109 158918 432547 298396 105269 87563 288904 56006 122588 18797 89698 90120 168882 36812 54683 100013 243246 3934172 2851620 51397 114765 501708 92694 66262 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 69141 13672 112946 85825 247992 172667 34215 19891 40475 34133 190518 75395 21409 19783 46359 74752 73225 95268 30515 30478 70521 145979 1270437 27674 1082725 33808 82527 77905 216002 68117 28171 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 344321 57228 55746 431666 353165 339397 17093 52999 443632 65051 148427 33248 35704 26357 39918 46527 371447 37774 52762 399490 41507 87378 318290 22752 376471 401599 301311 27914 103278 48800 46232 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 2456 1360 11248 1682 2383 1571 2690 8736 5703 6314 4007 3558 PIPECOLATE (CAS# 535-75-1); (M+H)+ 450939 414230 769425 494456 342814 383063 562171 552665 607256 690297 715581 684714 748245 942141 982167 573614 589014 1079125 642393 607559 662867 645822 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 1843 1660 2415 1294 4544 6519 1328 3853 1959 2509 1355 7324 4316 1380 3291 2117 1932 2053 1853 2453 4300 1730 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 192502 73336 186935 170793 173050 188597 135831 162464 144021 67907 138869 212685 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 2814 1301 2575 2013 3059 1716 1566 1230 PROLINE (CAS# 147-85-3); (M+H)+ 1220636 1590612 1833721 1838686 830981 1755324 2392335 1125240 1435336 1653749 2048329 2005878 1225044 1561035 2163723 1647525 1328680 2551901 1896079 2118350 1605734 1374509 2527463 2877273 1385526 1006446 1718643 1832097 1501311 1602366 1649769 1540783 PROLINE (CAS# 147-85-3); (M+NA)+ 31459 31609 51327 37500 43155 43591 46380 55893 39589 69312 48339 27155 35252 45346 31922 27888 51671 73020 48428 48018 48119 56319 52356 46282 102912 54893 187791 86737 105409 42402 34088 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 12946 1860 38388 35031 83462 40001 64790 66245 80438 79240 88222 143529 73043 194141 125771 127899 62054 42548 54784 31065 84214 48270 31797 26040 63970 71388 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 4916 4532 2962 4325 3208 2863 3770 7386 6331 8551 4826 6964 PURINE (CAS# 120-73-0); (M+H)+ 161815 52945 25984 138071 33849 38407 14086 108393 6057 47997 11017 32477 36056 32400 7060 46294 150630 25741 135150 3328 102051 113380 17291 PURINE (CAS# 120-73-0); (M+NA)+ 5312 6304 8681 11211 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 3545 7775 2436 2694 1412 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 3371 4217 2311 1641 2673 1675 3150 1403 2550 3729 1838 1966 2837 2450 2308 1771 1532 2525 1212 3919 6593 3789 1705 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 3577 9444 7555 5066 5871 3113 2140 4119 2807 5342 9571 8304 3621 4250 5737 3783 3950 4382 4567 4035 6581 4632 4159 2369 3621 18961 3552 3422 10909 30486 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 2388 2343 3222 2471 1164 6227 2102 8482 1080 6236 10253 8310 1802 13572 1498 1430 6486 3037 4693 11749 1667 2979 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 6509 7295 8807 7155 9366 5673 5187 12975 5178 9529 10330 4875 10508 3488 4659 5305 7630 7333 4971 4893 6766 4571 6337 5247 9744 8730 7733 6552 3933 12941 6486 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 1127 7368 SARCOSINE (CAS# 107-97-1); (M+H)+ 3484 4157 8101 4046 21280 8610 8752 20400 7913 8710 9271 13439 14309 10506 10102 9668 33669 17225 21041 21238 SERINE (CAS# 56-45-1); (M+H)+ 8405 4942 6864 7649 9909 9605 9761 8224 8245 7527 9249 11071 8442 7257 6402 9841 1759 7080 9359 5535 9676 6414 4743 6404 6593 6367 5803 SEROTONIN (CAS# 50-67-9); (M+H)+ 286354 588348 285702 847844 270132 153884 130658 363502 580650 681443 550324 117259 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 3134698 951013 725681 501333 2037607 1885544 2077459 2344261 1750881 1689917 2128350 1691321 75077 1516399 949136 463964 229906 154447 128879 132319 119592 286768 2692678 2291296 487264 866977 1473064 2524766 2299830 254740 1650189 1567491 SPERMIDINE (CAS# 124-20-9); (M+H)+ 26668 11484 22147 11857 33789 19900 17350 27090 56868 14028 40281 41717 20753 28487 33194 27813 20726 35787 39826 16588 35758 27631 20560 21415 27594 78140 46148 68456 12130 23693 64401 25660 SPERMINE (CAS# 71-44-3); (M+H)+ 6881 2630 5790 1406 5321 3635 4860 14407 3369 11365 9210 3723 6671 7326 5438 3891 9264 3932 2517 1666 3997 3564 5468 4037 8389 10320 18082 3009 7251 12770 4777 SPHINGANINE (CAS# 764-22-7); (M+H)+ 5362 6650 7589 3882 1304 2468 3896 3366 8362 12410 8940 3279 8320 9113 6316 15579 5203 4095 3457 1133 5192 4505 2451 6515 5529 2272 3909 2518 4019 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 3344 4007 6507 3097 3585 1400 1973 2559 2308 6432 9506 7785 2698 6492 7421 5725 13354 4965 2746 4463 2480 4906 3622 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 11499 14288 17761 8188 9469 5152 4855 7907 7890 14683 24167 20623 7261 7696 20563 21781 15756 36499 2792 11689 11202 8473 6526 12986 10611 6591 11758 16496 5541 9166 8820 10968 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 3154 4022 5511 2819 2320 1686 1722 4916 7605 4950 2418 1688 5728 7308 4343 10030 4317 3205 2676 1831 3676 2980 1718 4501 3321 2151 2785 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 13938 19202 9696 7330 7104 16624 25654 20809 7839 21726 24796 18279 38563 14458 11171 14764 15720 5274 10646 9213 12212 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 11144 13346 12982 17308 21538 16937 14387 12332 18685 16438 28325 24718 20253 20539 19113 19806 11317 18202 12254 32098 24145 15784 24605 30132 20369 11899 19297 18619 24023 7555 14886 17644 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 4962 5029 4624 5100 6799 6271 2790 4090 1761 2933 4827 4349 12300 3378 3820 5396 4307 5038 4595 1155 9162 1763 5084 4732 SUCROSE (CAS# 57-50-1); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 7863 1159 6452 5118 2075 7555 3535 1354 2305 4450 3184 3061 9540 4764 3692 2101 TAURINE (CAS# 107-35-7); (M+NA)+ 1457 1266 1408 1531 1042 1673 1154 2101 1790 1196 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 2260 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 6111 1245 2602 3178 1590 2161 TERBINAFINE (CAS# 91161-71-6); (M+H)+ 86914 47536 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 1983 2563 6463 11360 11491 5717 6683 4256 7826 10271 9308 9506 6751 18258 14140 18006 4249 8390 9919 8186 1462 6237 9376 13459 2101 4094 3949 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 3352 3979 10422 21233 13670 11322 12318 7845 17870 24810 14556 12884 10919 25842 29508 38988 5576 16370 16836 15992 2999 12798 19822 3811 37874 3971 3930 8067 7332 THEOBROMINE (CAS# 83-67-0); (M+H)+ 1367382 445636 871532 569871 6136618 2903354 115581 136674 170772 444576 1551100 314115 25020 29961 19346 67333 112019 193653 446220 109504 313486 34367 76018 458110 436872 1786186 445911 341928 136999 247187 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 81614 8008 110245 24322 93331 55952 30283 7008 7295 34869 37370 35295 80858 23774 30856 24491 26346 7315 25469 46136 32652 81200 6701 35499 19843 64622 42093 65372 11724 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 115184 72649 166109 158918 432547 298349 105269 87563 293184 156970 122588 121303 89698 216604 168882 179292 281664 507876 243246 3934172 2851620 51397 114765 501708 93872 66262 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 72046 13672 112946 85825 247992 172691 34215 19891 42470 34133 191799 35644 12240 23714 25336 73260 64878 108414 28162 37118 64558 145788 1270437 1082725 33808 84127 77905 77086 14032 74828 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 41515 34322 40567 48195 45428 44464 41122 40781 37043 37992 43474 31259 39741 32769 36222 44953 47446 30368 38139 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 4916 4532 2962 4325 3208 2863 3770 3697 6331 8551 4826 6964 THYROXINE (CAS# 51-48-9); (M+H)+ 8297 8789 9496 6308 9640 8379 8137 10371 9694 8251 7571 9854 9653 11143 9638 6907 9659 3884 7672 8337 12393 3563 5490 8642 9302 15441 14506 6937 5799 8264 7016 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 9824902 4956596 7159216 9329570 9726383 10700000 9198470 7560048 10300000 8997582 8926864 9896400 10100000 11800000 10800000 8421013 7230176 10100000 5044539 8173920 7279755 8834693 7695656 8249054 8656428 6347698 5952472 9330969 10200000 8174558 9448497 7527533 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 640555 300202 456915 459102 754182 693776 528210 457351 600375 539720 568521 592816 589244 667425 619499 504401 431485 599703 300097 493165 420141 493883 465854 521624 501222 376045 363326 590392 595575 476660 520047 406059 TYROSINE (CAS# 60-18-4); (M+H)+ 8113949 6530359 7394994 7529252 6924026 6871724 7969552 7576400 5699149 8929320 4045443 5457904 7334578 5319463 7415750 8068919 5482680 6814660 6256778 6470382 5732450 8858012 5867571 TYROSINE (CAS# 60-18-4); (M+NA)+ 30509 38000 15526 26130 31247 41568 25759 28683 28156 23274 17287 22345 29781 28934 24301 30569 31023 30455 30258 36293 24549 URATE (CAS# 69-93-2); (M+H)+ 5193025 3529590 3213210 3527732 2775791 3057188 2695833 2707058 2087810 2524198 3637756 4058745 3106263 3329852 2870665 2805327 3068926 3080201 1998483 3023444 3160716 3126381 2017323 2133750 2203828 2450552 2683425 2926555 2802138 2338804 3339028 3321975 URIDINE (CAS# 58-96-8); (M+H)+ 23086 9102 22247 20605 32306 40748 25379 21365 8186 11544 27791 21977 22829 13654 18215 21354 23577 24797 18268 31021 18632 13212 11804 10828 14794 11256 22668 36715 27724 25007 24765 22686 URIDINE (CAS# 58-96-8); (M+NA)+ 8747 6783 10117 31845 11554 15732 9143 13806 19950 12510 5765 6089 21713 8404 5376 24764 25550 11389 UROCANATE (CAS# 104-98-3); (M+H)+ 15472 20391 23228 31297 21978 13896 15950 11733 26415 8898 23297 7929 22881 15056 11097 10312 9140 14939 29058 5742 URSODIOL (CAS# 128-13-2); (M+NA)+ 19999 29995 2461 68487 28360 47976 21735 32624 42997 2670 34092 4049 27503 24402 69051 95943 31324 19903 27422 47702 3190 45860 20795 84118 58708 VALINE (CAS# 72-18-4); (M+H)+ 5354161 6246067 4095027 4822562 4977866 5522263 5242189 4848305 4787434 3873584 6506443 6618337 5851594 6592420 5247323 5480026 5137946 5352374 4255609 4329039 6092764 5661198 5710602 6461534 4231730 2697742 4447436 4856315 5873730 5445213 6001961 4629458 VALINE (CAS# 72-18-4); (M+NA)+ 10690 16538 11678 7608 11707 8641 4753 10777 14256 8678 8566 10959 6637 6893 20776 8411 10252 11714 6756 8943 12675 8848 10634 11819 11624 7496 7664 12777 10433 2977 XANTHINE (CAS# 69-89-6); (M+H)+ 14966 55511 51172 53560 32044 114001 62190 86158 40254 52222 50711 52370 1701 52134 XANTHOSINE (CAS# 146-80-5); (M+H)+ 1089 1881 2323 1113 1367 3616 1347 2449 1312 1602 1827 1265 1979 1419 1618 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 4833 3620 5952 3620 4949 9189 7413 3722 1596 1292 2868 2179 4972 3143 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 1336463 778973 1858906 1678909 1630622 1786019 1609960 1734358 1825761 1810453 1742676 1834706 1777399 1795056 1736855 1730372 1512408 1839652 1203661 1804476 1677848 1723035 1715118 1679078 1717308 1067115 1692047 1836891 1767266 2008896 1837170 1947775 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)+ 176.094 1.659 854019 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.023 1.007 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.0633 0.825 440473 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0468 0.979 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1126 2.998 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0704 0.559 457 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 182.0439 2.203 69726 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0487 2.523 80220 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 166.0506 2.507 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2935 22.682 5283468 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.213 15.462 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3336 22.227 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.334 22.227 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5937 25.244 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.6001 25.407 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3181 22.871 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3175 22.631 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3198 22.63 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0961 1.765 187790 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0697 0.693 439268 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0472 1.529 11266 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.0268 2.624 643798 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 102.0314 0.617 58 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3901 22.961 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3974 22.881 24779473 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0576 3.856 9378 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0635 1.844 64956 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0359 1.063 439774 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 172.0389 1.258 439774 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0427 2.894 86 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.037 4.87 101 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 152.0466 8.787 12122 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 198.0516 1.829 736172 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0841 1.99 9307 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.073 5.736 12292 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 288.2069 17.299 5881 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.073 1.843 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 231.0198 2.455 83939 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 231.0203 2.456 83939 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.073 2.614 688030 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0595 0.696 440015 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0639 4.687 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.052 1.896 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0473 2.175 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0904 4.432 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0595 0.696 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0582 0.652 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.783 138 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 361.1105 12.245 119560 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 361.1104 12.252 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0586 4.291 1826 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0425 1.207 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0526 2.121 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3552 24.539 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.073 5.736 385 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 151.0635 3.096 1983 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0635 3.038 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0315 2.621 96 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1169 3.818 187 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0961 1.765 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0609 0.936 6083 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 146.0203 0.898 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2222 22.781 5280934 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 430.3775 24.47 14985 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1058 10.817 2266 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0474 0.663 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 240.1225 0.81 112072 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.115 0.665 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.73 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0784 0.553 247 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2475 18.376 5280353 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.2511 18.377 5280353 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2795 23.066 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2777 23.064 8343 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.1468 2.845 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5061 23.04 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0809 5.902 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0814 5.911 2519 CARNITINE (CAS# 541-15-1); (M+H)+ 161.1042 0.634 10917 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1081 0.637 439224 CARNOSINE (CAS# 305-84-0); (M+NA)+ 226.1083 0.632 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.115 0.665 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2889 20.394 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3552 24.539 5997 CHOLINE (CAS# 62-49-7); M+ 104.1072 0.614 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0661 0.712 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2559 22.896 5282761 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2576 22.696 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1126 3.815 688597 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0272 1.044 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0948 0.638 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0955 0.638 9750 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.213 15.45 5753 CORTISOL (CAS# 50-23-7); (M+H)+ 362.2094 13.884 5754 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.2103 13.884 5754 CORTISONE (CAS# 53-06-5); (M+H)+ 360.1924 13.451 222786 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.1952 13.438 222786 CREATININE (CAS# 60-27-5); (M+H)+ 113.058 0.618 588 CREATININE (CAS# 60-27-5); (M+NA)+ 113.058 0.662 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 114.0622 0.731 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0628 0.62 71309782 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0673 0.671 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0244 0.792 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0237 0.635 6857538 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.09 0.525 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0628 0.666 90008 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1101 5.221 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1461 22.774 2969 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 315.2412 15.041 11953821 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 313.2252 13.712 57357170 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2919 21.699 222528 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3395 24.211 439577 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 255.1626 10.809 3100 DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 342.2617 16.449 53481671 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 342.2617 16.523 53481671 EDTA (CAS# 60-00-4); (M+H)+ 292.0901 0.869 6049 EDTA (CAS# 60-00-4); (M+NA)+ 292.0905 1.265 6049 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 422.3249 21.039 87076458 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.2559 22.896 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2552 22.799 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 480.3452 19.847 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 480.3462 19.847 115196 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.0885 0.902 5816 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1603 16.393 5870 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 61.053 0.627 700 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 141.0179 1.014 1015 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.043 3.048 11756 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0563 7.999 445858 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 129.0346 0.629 3366 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0627 0.653 5984 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0616 0.992 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2222 22.781 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1417 8.547 6466 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0628 0.666 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0625 0.654 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0537 0.631 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0525 0.629 33032 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 275.137 1.941 53481622 GLYCINE (CAS# 56-40-6); (M+H)+ 75.032 0.924 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 449.3121 20.701 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.3132 20.344 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3144 20.321 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3068 18.945 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3056 18.92 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3169 21.67 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.048 0.983 764 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 260.1863 6.901 3246939 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.059 4.868 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0587 4.869 464 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 268.0555 0.702 10010 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0576 0.619 12647 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0386 1.093 790 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 206.1295 18.932 114864 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1027 13.028 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1053 13.093 10444113 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0648 8.472 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0638 8.474 802 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.1469 2.795 168379 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0947 1.549 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0938 1.596 6306 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 245.1628 4.501 169235 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0436 4.994 3845 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0848 2.186 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0852 2.188 161166 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1115 0.608 6322 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1118 0.59 6322 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0686 0.779 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0691 0.606 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.09 0.525 6262 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.115 0.665 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3853 23.781 246983 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2719 17.616 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0947 1.6 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0938 1.603 6106 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 423.3351 20.662 6450015 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0819 10.943 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.1054 0.524 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1045 0.544 5962 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.115 0.665 439186 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.115 0.665 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0511 0.984 6137 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 189.0786 11.745 74706 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0792 11.744 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+H)+ 224.1391 16.024 5281929 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1413 16.025 5281929 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.073 1.809 439230 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0625 0.639 892 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 371.3036 19.558 3413344 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0838 0.629 64969 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1018 8.011 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1007 8.005 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0624 4.138 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0521 0.653 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0528 0.718 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0576 1.82 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0579 1.527 88064 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1059 7.277 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0906 7.8 74839 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 117.0417 1.003 1097 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0428 0.921 1097 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1162 0.678 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0987 8.018 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0992 8.012 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0537 0.632 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0678 2.007 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0699 1.896 439377 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0941 15.836 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0474 1.114 936 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.132 13.253 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0742 0.657 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0947 1.6 21236 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 183.0885 2.654 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0791 0.877 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0794 0.877 65098 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0721 1.295 439406 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 287.2098 11.483 123701 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 286.2021 9.396 71464472 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2552 22.49 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2548 22.568 445639 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 425.3504 21.29 6441392 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 216.1726 16.623 79034 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 345.1151 11.017 4594 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 361.1105 12.245 145900 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.127 0.984 7018721 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 327.0952 2.252 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 327.0958 2.253 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 327.0958 2.254 83944 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.115 0.665 439559 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 398.326 20.121 71464547 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3354 21.037 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1096 3.336 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1106 3.337 6613 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 180.065 4.392 4687 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0647 4.424 4687 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0781 2.537 6140 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 108.0682 3.873 7516 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0782 0.949 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0784 0.678 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1013 0.626 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 162.1004 0.619 83228 PROLINE (CAS# 147-85-3); (M+H)+ 115.0633 0.676 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0635 0.667 145742 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 217.1311 1.604 107738 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2218 16.864 5280360 PURINE (CAS# 120-73-0); (M+H)+ 120.0434 1.348 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.0431 1.141 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0582 2.192 1050 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.053 7.684 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2464 22.128 79050 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1683 0.691 439242 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1209 1.484 439155 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0551 6.298 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0474 0.663 1088 SERINE (CAS# 56-45-1); (M+H)+ 105.042 0.983 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.094 1.659 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1023 0.686 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1575 0.517 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.216 0.494 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2981 20.601 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2966 20.601 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2822 20.161 5280335 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 299.2819 20.161 5280335 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 299.2811 20.158 5280335 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 427.366 21.663 52922056 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.09 8.345 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.115 0.665 5988 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0145 0.657 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2969 20.512 387316 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.3065 21.549 439763 TERBINAFINE (CAS# 91161-71-6); (M+H)+ 291.1993 15.088 1549008 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 368.2781 17.539 53481681 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 370.2959 18.646 22833575 THEOBROMINE (CAS# 83-67-0); (M+H)+ 180.0648 3.481 5429 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0637 3.493 5429 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 180.065 4.352 2153 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0648 4.434 2153 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0573 0.98 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2326 16.849 5283137 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6871 16.134 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0595 0.696 5810 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0901 3.581 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0902 3.581 6305 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0722 1.31 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0723 1.313 6057 URATE (CAS# 69-93-2); (M+H)+ 168.0286 1.005 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0693 1.366 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.0685 1.369 6029 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0422 0.932 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2919 21.696 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0791 0.877 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0788 0.549 6287 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0322 1.258 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0757 2.307 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0388 4.568 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1126 3.815 449093 METABOLITES_END #END