#METABOLOMICS WORKBENCH araskind_20170619_184152 DATATRACK_ID:1062 STUDY_ID:ST000758 ANALYSIS_ID:AN001190 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 NEGATIVE #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 S00018551 S00018552 S00018553 S00018554 S00018555 S00018556 S00018557 S00018558 S00018559 S00018560 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: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: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: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 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 510342 20505 6880 17812 18320 2560 95223 295881 11713 100685 56107 32133 761508 67537 18345 61883 67161 7749 142402 14497 210081 398557 10499 97438 11750 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 5790 12663 3571 15953 2309 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 6577 8212 7041 6838 5192 15214 6865 9246 8011 6103 3159 6338 2433 6599 4444 2123 5798 4680 6833 8935 8717 9791 6655 6579 4765 4822 7672 5221 7342 7107 4819 4150 5939 3263 7195 6270 3754 6230 6112 9225 7358 5751 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 1134 11701 5118 1608 1610 10012 2522 7372 2349 7739 1815 4904 2013 1828 1628 1306 1002 5032 3236 1868 1721 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 1779 2799 2447 1198 1278 1636 1791 1265 1225 1766 1151 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 3420 2347 11424 1472 9240 3923 4590 3736 4517 3342 2371 1944 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 145571 152081 102560 130250 173573 169731 113458 161145 114179 124161 164454 143001 123602 108588 64816 94176 105782 124631 71515 109258 80235 160811 70263 87401 130856 151208 121505 164314 52731 138356 158923 85573 67568 96057 99034 106972 118183 95554 124584 170178 78659 137029 79984 155070 118935 109599 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 611595 650515 506527 581089 701504 740774 472437 651768 493891 569209 733793 633255 562627 481829 291358 430316 494730 578649 332112 469173 371118 686824 326999 410962 593865 641100 525182 727020 295940 635744 793057 378357 294824 424322 426036 449531 475455 416389 533358 711733 348737 583200 341968 684657 528255 510241 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 30887 28153 24375 29040 29912 35184 30197 26994 22121 22814 26650 22637 25715 15391 25379 26475 16847 21414 7509 11099 11121 11886 14197 20703 21522 18036 21688 23845 14225 22597 16026 44103 14028 19838 13478 11745 14203 13885 6449 10087 12832 6149 7120 9400 3874 5105 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 1049030 937390 762153 913099 925871 1174664 968612 873256 722877 803967 878922 717400 907096 467385 860680 971103 517864 717051 212513 368145 337541 365672 473824 702875 739979 562332 703535 896869 463568 751550 533127 389920 430588 625462 436258 321511 452836 391485 175129 270952 378324 183281 199637 259170 101927 149912 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 313275 274063 264419 324848 200187 244714 626463 593350 90648 64709 248909 93269 108291 322181 92263 35953 355668 230153 588163 100071 114347 140641 291905 206150 120798 206550 251948 101438 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- 1076 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+HCOO)- 101825 60943 3833 90566 120369 64807 19717 51861 171923 32692 159490 13510 73220 13318 19028 33396 3765 22110 26700 39964 42618 46669 48120 21907 9166 14018 9817 18820 53745 40196 106226 44647 31934 7600 8580 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 62561 43438 42238 59018 24934 41570 39978 42137 52310 35217 62414 43860 61816 40312 23671 28520 24369 29092 12854 17851 23921 49904 24330 44325 44118 31091 21536 56017 19635 20563 39466 13808 37709 66056 35387 17651 36430 16565 17146 14156 25442 22063 18924 31501 10574 12133 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 1842 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 142275 495003 504694 683682 115704 165369 457055 578153 662120 476452 500241 455599 882007 395368 389216 92099 93207 500113 125345 576336 164624 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 17800 29416 12962 16781 14187 18944 14160 18133 18764 17761 18274 17500 15003 15468 17901 15293 11325 21264 19262 18023 18301 18055 18731 15377 22313 1240 23172 19114 21215 22601 14857 18990 14725 13708 13533 13782 15160 16233 22354 18217 17778 2-ETHYLHEXANOIC ACID (CAS# 0); (M-H)- 3815 2909 3680 2163 6260 4096 3385 2189 3378 2725 2790 3323 3026 2050 1518 5721 2692 3719 2526 3552 3972 3211 3526 3975 3641 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 419027 56210 246938 354312 315452 37216 205883 435881 48224 545121 33447 30597 210636 26601 19552 213871 482142 330792 141047 184007 238980 254323 370062 45318 96023 37834 325198 48796 32557 82376 499723 200587 229948 244369 40009 184981 32732 245311 42905 36159 204871 298757 34046 274257 32859 33307 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 1339 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 54498 32262 33488 59316 32920 41974 38250 53230 66243 76331 52213 50051 16158 31237 16471 27724 24883 41029 17407 20792 22699 45129 30311 47926 105250 35931 24247 23241 33680 29790 46251 23621 31167 21988 22923 69136 23400 26706 25682 25141 28330 40893 41323 63712 28226 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 36481 22991 30184 68936 27423 31391 53129 34821 29708 33347 39514 13208 21900 22972 62120 40253 37484 49403 34581 34314 41027 32003 17985 36864 35436 31148 30008 27137 37398 40827 41080 34742 20567 29613 27010 32803 28453 32251 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 1335 6718 9802 2327 3501 1022 1097 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 2257 2129 1034 1843 1068 1197 1685 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 12278 14265 16033 11190 14422 10199 9952 12175 12895 10827 14686 14039 7224 6417 3552 5960 4463 13888 8130 8302 26053 13200 7999 1530 7590 3199 4955 6376 15065 2954 10802 3683 7604 2301 4894 2458 4221 5116 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 9775 9431 11148 8899 11285 10110 13176 10905 13411 11812 12572 5610 13782 6102 6119 6901 8518 9922 3136 5600 7252 4847 7531 8974 8657 4543 11661 8473 10776 6969 7136 9165 11624 4607 7689 11355 8942 12955 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 132080 168665 134631 133475 165507 126735 124825 194452 125634 195094 125705 119899 100117 139919 78565 152853 303145 148423 42897 50185 104764 99229 108793 111951 104327 82953 98032 133990 159267 95537 97315 90967 140444 97118 95827 105160 137088 162240 141923 139906 168023 117047 173241 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 212259 160356 298119 100883 272285 255768 358047 96930 247176 128403 291584 208659 67320 50058 110776 172466 324134 103400 115264 86309 221243 102789 112521 235452 117761 112919 148466 257280 293494 276876 131645 150368 167322 148809 69006 78361 62238 80188 79742 218659 53179 238261 153124 95479 170349 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 14634 15837 10517 11884 26660 12672 13717 16065 14106 16525 14909 16357 12136 10422 9872 14423 12065 13443 6669 7031 9917 12757 11124 8971 13764 14690 20635 8048 15581 135660 12692 15350 17499 13199 16261 12122 33810 15934 11807 17927 10029 10389 14207 11059 13310 17680 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 10821 5959 6792 5636 8507 7011 13919 2984 8824 4794 7220 4255 19115 3481 10162 6990 11780 8723 4403 6270 7728 5833 5802 5269 5178 8768 10465 9074 10330 9238 10612 10380 5259 5578 7790 6114 6265 9151 7084 12452 9217 14524 11907 11876 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 1789 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 4384 5263 4149 3233 4237 5360 2620 3509 2483 3234 7078 2520 6239 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 1341 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 34601 23051 34032 30520 66711 27429 29325 53405 35045 29708 33417 36581 13208 22027 22853 59654 37561 35141 46664 34581 34498 41124 31913 20622 36864 33776 31368 30576 25134 37398 37841 38688 34743 20567 29662 27118 32803 26684 29445 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 24923 18738 14578 10483 23477 28438 17783 19442 12402 20295 13603 22219 15235 16438 10897 19035 12806 22819 9741 10790 12999 18814 13078 14104 20209 16110 15777 28210 15231 15177 11022 16395 17948 16309 14610 8888 14373 12274 15167 17566 5031 5650 7944 8477 10448 8449 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- 20119 24387 16288 9112 9166 11209 28412 16205 9724 10779 11259 8874 13554 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 13759 11877 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 6975 2774 4-COUMARATE (CAS# 501-98-4); (M-H)- 10839 13655 5523 12968 11064 18800 26525 14799 15748 19716 14560 7475 18320 19435 3417 18013 26008 8727 6419 9508 10267 15418 18492 16920 14943 13357 5111 18354 13445 16521 16416 19210 16615 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 10249 18626 8906 12559 6906 14597 8738 15987 17945 23002 12122 14916 4196 13810 4819 13605 21472 12582 5838 5057 5580 12814 10578 24080 16802 8890 12880 10023 5786 9931 17644 5819 11542 8211 12893 12271 9899 16952 11796 18811 8313 15357 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 14516 15622 10514 11853 26311 12603 13834 15829 14082 16426 14909 16279 11950 10273 9796 14277 12112 13440 6696 6816 9310 12309 11167 8971 13689 14118 20621 28251 15414 136945 12706 14972 17487 10141 16406 12099 33810 15738 11783 17977 9843 10348 14207 11028 13310 17680 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 6606 7075 6289 9120 5904 9966 14599 6791 14066 9271 11437 5462 13029 6473 8789 9922 19003 3966 3683 4447 7112 4957 4701 6620 6071 4174 7723 5407 11735 5976 7392 10260 5946 6611 4573 4135 5242 3965 5135 7504 6031 9206 7988 10132 8804 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 2499 3673 1340 8988 2948 3050 2671 2780 2672 2522 1904 1700 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 467764 3729 42997 93958 32384 14281 9442 1064105 31657 13471 30793 21471 43413 80412 312188 30510 6210 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 467788 3729 43541 93958 32384 14358 9422 1064020 31538 13471 30793 21467 43413 81185 312001 30510 6210 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 33415 33574 24175 34797 32619 32767 28385 38470 32895 32564 38772 43440 44097 44331 30886 34565 36853 35365 18568 16010 33576 34802 27884 32768 33127 31515 35197 41733 26565 35724 31121 20654 24848 25369 28869 24481 28063 35759 29134 33141 30041 25544 31721 29335 32347 27969 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- 12091 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 47703 150982 138609 77692 33666 84481 33521 77027 43786 95445 76092 76410 26677 68910 22671 87506 150828 82613 13910 27331 39342 81523 26602 36695 67748 55171 39019 34956 35107 28155 54810 40385 44312 26262 42755 34186 33556 28034 42698 36422 30805 33194 32218 71359 34747 88385 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 1424 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 1966 1255 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 11438 2828 7541 6796 7122 7915 15902 14358 16150 10662 10911 7413 12248 6859 9793 22545 18940 5842 7641 8940 15425 3320 5435 9774 7942 4059 6950 1979 14387 8775 6165 7259 7869 9391 7470 10478 7054 4729 7068 8362 15966 12518 13335 16552 21462 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 8343 5472 13163 5131 6821 4016 3378 4259 4591 8557 11148 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 36460 27578 62350 33793 32363 28560 35658 28493 38085 32801 32866 35211 21818 31685 14738 35615 14942 17254 6869 30248 9645 6302 8472 6727 8031 9773 42225 29286 45283 12386 20668 13096 19843 18241 9444 7838 7493 5559 33174 18847 11714 20991 28832 6097 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 58899 35674 14441 57317 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 23072 59105 43468 20109 17509 13559 8835 7509 12122 6472 8155 11973 12298 13014 28581 28978 113170 22860 24326 15597 13891 46835 10779 13414 12502 20268 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 4023893 5043477 4971692 5183147 4927076 4569774 3410569 4071306 4114681 4254265 4179596 4228447 3937661 3545264 2860199 4280897 4357909 3507164 2479888 3159989 3252699 3420615 4535336 5502564 4774541 6255328 6052682 5122311 2655796 3683117 3607498 3817996 3945606 4343240 3714642 3910772 4435927 4835311 4769440 4847871 3516851 3770239 3995982 4074573 3568030 3925837 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 23377 32819 21303 37267 30022 33765 52148 29975 50957 48588 22978 28549 46244 42422 59846 18325 83653 31367 49463 47158 19534 16912 31425 31643 50864 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 24923 18753 14578 10483 23477 28438 17783 19442 12402 20295 13603 22219 15235 16438 10897 19035 12806 22819 9741 10790 12999 18814 13078 14104 20209 16110 15777 28210 15231 15177 11022 16395 17948 16309 14610 8888 14373 12274 15167 17566 5031 5650 7944 8477 9156 8449 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 1588 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 34601 23051 34032 30520 66711 27429 29325 53405 35045 29708 33417 36581 13208 22027 22853 59654 37561 35141 46664 34581 34498 41124 31913 20622 36864 33776 31368 30576 25134 37398 37841 38688 34743 20567 29662 27118 32803 26684 29445 ADPGLUCOSE (CAS# ); (M-H)- 1619 1815 1647 1693 1105 1254 1148 1534 1080 ALDOSTERONE (CAS# 52-39-1); (M+HCOO)- 1428 ALLANTOIN (CAS# 97-59-6); (M-H)- 101869 207239 153804 155407 101041 208625 113546 183950 119537 164621 126321 132464 113236 122892 111608 135262 219686 147629 77133 112825 90535 143112 99199 111992 175186 162148 145949 111439 105852 134395 88668 151511 135725 108296 172458 136624 126208 132293 108628 137314 102103 107175 110316 120620 80944 137102 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 212259 160356 295145 101557 272285 246493 358047 96930 220017 128403 291584 208659 66760 50058 113844 172466 318466 112912 123543 86309 221226 102789 125330 235452 117761 112919 48996 257280 293494 276876 131535 150368 143556 77260 69006 78361 65436 80085 68650 218659 53179 238261 153124 86866 169858 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 1835 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 54498 32262 33488 59316 32920 41974 38250 53230 66243 76331 52213 50051 16158 31237 16471 27724 24883 41029 17407 20792 22699 45129 30311 47926 105250 35931 24247 23241 33680 29790 46251 23621 31167 21988 22923 69136 23400 26706 76699 25682 25141 28330 40893 41323 63712 28226 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 874178 717370 672165 1019270 838424 788152 731686 896003 798884 773250 722529 781484 1879 1007746 907997 772719 886658 3169 784588 795523 741644 864898 701358 745560 655177 ARABITOL (CAS# 7643-75-6); (M+CL)- 1871 2561 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 1076 1380 1094 1391 1614 1016 1535 1096 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 66347 37269 26715 64625 62595 47146 67145 48226 66958 61396 48412 56391 44623 42420 20299 52860 28567 36334 12985 22692 27216 50147 28420 53477 89374 50921 39252 40008 9947 28519 25397 18557 19704 80651 44683 26858 41519 30680 26552 37688 22225 15594 27869 41586 37749 29480 ARACHIDONATE (CAS# 506-32-1); (M-H)- 10600000 11200000 8241395 12400000 11500000 13700000 12300000 10300000 12700000 12300000 13300000 12100000 11000000 7991672 6922967 11300000 9584669 10700000 7072007 10400000 9185782 11300000 7320795 10000000 8452251 8788591 7085140 7635548 6277058 9056979 9285235 6518682 8687820 8576809 6817648 8143453 7781287 7751880 9328832 10200000 9496628 7476576 8919482 8942678 7481582 8035407 ASPARTATE (CAS# 56-84-8); (M-H)- 76506 8052 56620 13188 AZELAIC ACID (CAS# 123-99-9); (M-H)- 155515 133289 79340 105324 144206 167506 125592 137628 121765 172060 105692 132748 106007 135982 88715 127427 80528 150092 76501 77035 90287 118393 99248 119741 130413 143908 144799 239501 83203 132583 80760 101289 121797 113621 66561 100168 124831 112935 91420 46631 66244 95242 59615 137888 109943 BEHENIC ACID (CAS# 112-85-6); (M-H)- 17379 10756 7032 12266 14010 12006 18111 13689 17444 16485 10740 14059 12418 10724 6053 13393 7636 11155 3986 7421 8021 14480 10250 13648 27853 22149 10061 10976 4137 9902 7121 5328 7685 26719 13920 7074 9398 8422 10053 8215 6796 4207 7616 8687 10633 9611 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 2499 1340 8988 2948 2671 2780 2672 1700 BENZOATE (CAS# 65-85-0); (M-H)- 14516 15622 10514 11853 26311 12603 13726 15801 14082 16446 14909 16279 11950 10273 9796 14277 12112 16873 6696 6900 9175 12309 11167 8971 13689 14118 20621 28252 15414 136945 12706 14972 17474 10141 16406 12099 33810 15738 11822 17977 9843 10348 14207 11028 13310 17680 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 3711 7090 8854 7049 7165 15597 13044 3353 2507 8749 13220 5314 2960 2764 4597 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 1914 6594 2434 3179 5684 3747 2795 4193 3171 2726 3383 5635 4637 1846 1730 3296 3761 5031 3657 5281 3219 4056 2013 1959 3362 2325 4580 3121 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 201907 106842 123712 113406 177394 136092 127363 144134 117961 191861 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 99881 87446 93340 226400 74942 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 1565 2463 1359 1753 1111 1387 BIOTIN (CAS# 58-85-5); (M-H)- 1781 1120 3732 6264 3394 2575 1688 17986 7445 1843 1246 1773 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 2324 4650 3585 3905 7028 7494 6109 5617 5251 3309 2921 4044 6305 7237 2260 4841 2342 3180 3900 4070 5730 2744 3997 3764 3559 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 11425 30239 6516 6576 6799 4920 14863 15514 23217 1499 8082 7137 11668 13059 8152 2162 6744 5844 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 57755 40955 28836 58333 49202 45821 21624 22215 46367 35351 35266 23399 17470 11274 41763 12301 42656 13067 15872 19383 17245 25299 19107 37974 30540 60436 50960 10098 21390 34653 19086 12616 15848 32581 18972 8416 35338 10401 30553 6306 34827 19935 CARNOSINE (CAS# 305-84-0); (M-H)- 1317 10476 CATECHOL (CAS# 120-80-9); (M-H)- 11947 14294 9245 21351 13411 31061 55088 53823 30857 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 201907 106842 123712 113406 177394 136092 127363 144134 117961 191861 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 99881 87446 93340 226400 74942 CHOLATE (CAS# 81-25-4); (2M-H)- 54125 95167 111530 4455 10655 26463 84756 26016 23643 16637 17833 13529 2561 6823 21677 16534 49060 26945 15628 5340 27312 66758 1454 8018 CHOLATE (CAS# 81-25-4); (M+CL)- 86144 92177 17330 3477 75389 42027 40012 33717 35418 55034 40534 2499 4106 2271 4569 43481 71198 9017 4428 1798 7676 4194 3240 CHOLATE (CAS# 81-25-4); (M-H)- 1042831 1410259 1492037 292425 464846 735394 20880 14211 60478 88180 1309718 693805 671212 556665 580492 500467 206876 335249 629866 537330 963045 726455 543313 309289 18932 96722 58754 70914 46045 98412 61782 735425 1153351 155586 77817 45634 9114 150632 28451 91363 57483 379041 CINNAMIC ACID (CAS# 140-10-3); (M-H)- 4053 3555 3256 3878 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 561758 363802 182445 567767 610941 411450 400822 434352 496610 442034 344666 258728 314907 263620 154074 452515 202833 241775 100860 139229 118515 372918 552476 816238 900704 1035756 478481 449513 85387 298605 201510 145137 175026 529850 300224 298083 638620 323271 364009 456976 90741 127982 296333 245058 554859 200548 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 32994 101819 91561 2448 49576 77356 72628 58477 58958 103352 57377 61506 70722 1467 57216 51408 102661 31596 12912 21741 29678 43067 41797 56100 56411 67871 52615 70264 79305 103294 68627 18444 151926 27513 26809 31908 35310 33644 33742 29841 3999 37951 54578 29326 16042 6100 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 5182213 4487021 3650540 6436187 5242298 5614984 4570579 4425528 4361537 4729113 4677231 3892686 4869977 3835621 3597445 4819332 3838131 3868123 3176799 3839217 3402837 4342602 4639631 5140913 5554933 5301734 4328920 4413024 2465531 4542719 3756743 3518194 3581628 4899091 3966864 4040763 4500815 4438388 4850008 4558323 2936523 3408211 3711255 4039648 4596512 3372022 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 393563 379731 513421 399529 393083 400515 338862 411214 417429 446109 456929 453924 450358 452810 397450 467080 496348 472477 296709 271409 484424 489970 414020 496182 469041 485862 411495 489026 407964 496710 531849 317887 372192 377143 422069 411926 420863 426387 432800 475187 482744 447351 498448 512637 541283 520638 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 636287 580850 626976 619512 617825 595315 520261 624387 658042 690414 733277 735655 740921 741303 646311 750308 729758 739841 485857 430776 784852 802423 663871 801843 717812 757504 645727 717661 576542 724047 706709 495439 561898 557656 651729 614336 622928 612897 638128 694338 707404 675832 752947 765331 780044 766394 CITRAMALATE (CAS# 2306-22-1); (M-H)- 154043 179324 147688 160535 201721 329857 162196 139310 348267 218481 207399 200886 276622 104200 187410 220747 92292 47234 89012 157545 100793 184683 122968 124840 189119 246824 248572 105988 123970 236677 158257 116773 50994 91250 100639 108809 184187 110094 397517 119351 CITRATE (CAS# 77-92-9); (M-H)- 167770 578341 434255 519094 262810 832978 400899 799945 338252 773946 470970 353308 265599 354404 240929 65091 520099 301432 40108 88009 146943 328438 186838 418744 487390 488447 303725 643407 372710 517049 359224 147366 512756 329714 229656 198231 266727 142218 201835 201002 189895 218865 270994 559240 1005978 288682 CITRULLINE (CAS# 372-75-8); (M-H)- 84199 97150 127421 91181 79914 68491 63360 72053 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 136929 150783 101713 130166 181249 172030 105738 156094 113924 123901 170239 147453 123452 108296 64241 93896 105466 124192 71333 108270 80077 160811 69946 87066 130346 151208 114244 164314 52479 137523 158923 85573 67408 96057 98793 106747 118183 95370 124409 169001 78638 136054 79815 157177 122491 109095 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 601883 642347 504779 566663 711056 731189 468537 647211 491466 560776 726641 627568 558168 479941 289911 426717 492332 572702 330758 467294 369727 683487 326141 406951 591205 637737 523817 724361 295940 627348 787464 377593 294553 422173 425725 457338 475609 414513 532958 709889 351579 586504 339944 683752 529633 509438 CORTISOL (CAS# 50-23-7); (M+CL)- 2499 3389 2291 1125 2408 CORTISOL (CAS# 50-23-7); (M+HCOO)- 5948 5502 1668 1887 5899 2412 1274 4131 3687 4907 4094 4114 1745 2958 1156 1787 8375 1344 2470 3702 1348 24900 1214 1695 2261 4283 3487 2544 13897 7739 9170 4260 9870 19394 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)- 1588 1141 CORTISONE (CAS# 53-06-5); (M+HCOO)- 1084 2608 CREATINE (CAS# 57-00-1); (M-H)- 36610 25243 22644 32124 23172 41535 31481 34113 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 155855 133281 79340 106411 144184 167506 125592 137628 121765 172060 105692 132812 105982 136089 88715 127385 80528 150092 76501 77035 90287 118393 99248 119727 126697 143490 144808 239571 83203 133172 80760 101289 121797 113621 66561 100226 124831 112935 91485 46631 66244 95303 59615 137860 109943 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 1164 CYTIDINE (CAS# 65-46-3); (M+CL)- 1592 4514 2248 4013 1401 CYTIDINE (CAS# 65-46-3); (M-H)- 124418 97716 117169 93553 130492 136141 109535 145117 100373 138399 139387 152461 121388 125690 126382 132186 130909 130808 123394 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 159596 103505 612663 D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- 1235 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 1835 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 1672 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 33464 612663 D-LYXOSE (CAS# 1114-34-7); (M-H)- 60964 71545 65326 65475 62487 62085 141419 225796 168424 237826 197947 112835 74169 70918 81783 189558 74503 63156 112825 36421 45878 53334 44711 38757 45326 106199 191463 147197 119933 150507 67733 40185 42536 80324 40406 48206 162093 143896 205965 186316 163534 178652 D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- 1235 D-ORNITHINE (CAS# 348-66-3); (M-H)- 50912 35583 67530 54300 47484 55627 41500 56961 52033 42166 43142 57188 38188 31388 32019 41063 58356 61508 15848 20765 38656 37215 40714 44191 48719 35658 34575 23653 56828 20974 58128 35034 44557 34075 31643 29433 34181 43368 38987 32762 39494 36072 46401 29871 37635 51969 D-PSICOSE (CAS# 551-68-8); (M+CL)- 19800000 16200000 17500000 18900000 18000000 19900000 17400000 17100000 18900000 17600000 20700000 20000000 18400000 18700000 16600000 19300000 15200000 16600000 16800000 16300000 19100000 17600000 14600000 14900000 15000000 15300000 15400000 16000000 14200000 17300000 18000000 15400000 15400000 17000000 17000000 16900000 15300000 15100000 15400000 16000000 17100000 16000000 15400000 16200000 17900000 15200000 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 19800000 16200000 17500000 18900000 18000000 19900000 17400000 17100000 18900000 17600000 20700000 20000000 18400000 18700000 16600000 19300000 15200000 16600000 16800000 16300000 19100000 17600000 14600000 14900000 15000000 15300000 15400000 16000000 14200000 17300000 18000000 15400000 15400000 17000000 17000000 16900000 15300000 15100000 15400000 16000000 17100000 16100000 15400000 16200000 17900000 15200000 DECANOATE (CAS# 334-48-5); (M-H)- 8242 7981 8161 8283 8132 8427 8798 7955 8134 7888 9266 8510 8609 8507 11059 8563 6442 6445 6551 8786 7449 7077 12067 9665 7346 10309 7107 11361 8526 7881 7931 13908 6849 7500 9162 11877 9711 9672 8385 6867 8812 8992 9170 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 51689 38379 15190 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 1715 3156 10510 10408 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 5239 2054 1354 1147 2358 2791 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 146122 173292 128026 132683 131205 199135 107430 103917 25210 128852 116229 92408 13507 31779 59368 134685 94579 72195 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 19612 19158 44922 33361 20870 29802 15774 16955 37825 13542 32716 23298 14540 8901 3055 20692 36177 17861 1680 14662 27420 14927 2245 9913 15228 14070 19218 16366 22316 30348 9134 7166 12586 8226 8668 5739 9519 21599 19376 34962 13407 15872 27062 10232 17561 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 2102 2838 4926 1775 1576 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 3524163 1763726 567534 1523359 2121365 581557 2126572 2737895 2362882 2831275 1244499 1717216 1388244 3852829 1280837 2259520 529192 3805316 2121894 1694360 466744 2011782 1611199 2001149 930362 1796869 1139176 1109144 240058 1409464 755188 964503 1730713 738527 1884347 1034588 1879105 1150665 202344 1533932 468573 1151980 1619204 727311 2926426 607723 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 305909 174785 56413 392275 535021 414499 534976 515312 248153 351155 318694 141774 302870 672155 325434 260554 50721 770607 446460 347044 166692 257622 312377 376730 91009 419366 258887 103742 176300 249791 201487 555950 141973 239272 146849 277297 297398 20341 232130 247112 164004 205373 67259 386721 95233 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 433021 242707 50301 196783 340354 82232 325263 389279 311474 451029 151743 216245 241838 595431 266232 308085 70683 531644 402825 318880 69957 332823 264647 265084 130250 288133 170756 167343 28060 206972 78060 191751 291639 115787 313271 201446 352711 233892 36232 296301 71411 202297 259448 100544 479363 106008 DIACETYL (CAS# 431-03-8); (M+HCOO)- 106543 66088 47519 64257 89324 93555 98977 56471 80558 108790 67699 88759 66435 60065 47662 92041 67387 101450 32761 36733 45662 100445 39844 68161 97882 69932 56236 102464 23832 62654 54727 70657 73636 45372 58018 46652 61765 49148 34443 52166 34571 34734 109126 75149 131475 78859 DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- 1188 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 6207698 6405200 3940408 5492867 4314230 7318264 4444774 3382242 4363250 4620362 6248637 5234246 3799730 2577763 2023462 3661781 3611883 3892755 1595517 3020411 2381582 2601645 3141042 4144847 3667671 3461961 3182251 2592351 1829627 2704046 2959392 1962923 2686099 3194719 2880740 3086955 2377830 2449532 3040429 2735344 2098619 2207970 1959143 2576813 2338970 2401694 DUMP (CAS# 964-26-1); (M-H)- 2692 2237 2382 1267 3068 1051 1899 2712 EDTA (CAS# 60-00-4); (M-H)- 3031 2604 29564 4618 2096 3735 1063 3996 4672 3971 2835 4341 1235 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 5182213 4468392 3650540 6436187 5242298 5614984 4570579 4425528 4361537 4727984 4677231 3892686 4869977 3835603 3597445 4819332 3838131 3868123 3176799 3839288 3402795 4342602 4639506 5140913 5554933 5301758 4343015 4413021 2465555 4542719 3756743 3518194 3581710 4934048 3971406 4040643 4501052 4437930 4850008 4558235 2936523 3408211 3711255 4039648 4596512 3372022 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 1150137 1128271 1228095 1336674 1310329 1287898 1020334 1305524 1288925 1239764 1277142 1229706 1214253 1180390 904665 1136131 1170787 1113361 527415 459580 1105881 1092119 809628 1101286 1015116 1119250 900452 965340 817964 1120667 1113988 609610 736852 770642 896123 840677 892775 936769 959101 1092520 1059339 886649 1026132 1037145 998720 1031234 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 7926517 7832387 8635249 8984096 8948652 8701730 7159641 8878603 8929994 8600523 9022556 8704413 8834096 8588101 7023736 8279947 8576590 8067111 4365894 3852695 8383241 8092142 6387954 8048025 7499320 8274943 6900933 7480641 6449134 8461233 8272689 4946902 5718596 5928427 6674628 6219659 6514467 6739126 7158098 7913651 7990194 6679219 7515993 7774334 7358795 7756766 ERUCIC ACID (CAS# 112-86-7); (M-H)- 43075 26628 13539 35158 35443 19801 31138 31146 47323 31978 22226 23694 21793 18845 12345 27071 15294 18171 9011 9588 10314 30152 28340 57070 81588 72573 26333 27677 5503 20201 12429 9334 13262 41607 20308 15262 31209 21427 18255 23337 8757 8144 23526 13970 34472 11944 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 43659 37542 22152 48353 37190 11879 41026 36776 30607 41993 6910 9293 36225 39141 29173 49234 13403 10938 9180 8505 22596 45839 20099 31128 47194 34121 22125 33340 39830 47679 43073 38114 26607 9736 43900 31239 29159 43956 24591 28406 26376 37484 58598 8110 54013 57124 FERULATE (CAS# 1135-24-6); (M-H)- 9172 10312 FRUCTOSE (CAS# 57-48-7); (M+CL)- 19800000 16200000 17500000 18900000 18000000 19900000 17400000 17100000 18900000 17600000 20700000 20000000 18400000 18700000 16600000 19300000 15200000 16600000 16800000 16300000 19100000 17600000 14600000 14900000 15000000 15300000 15400000 16000000 14200000 17300000 18000000 15400000 15400000 17000000 17000000 16900000 15300000 15100000 15400000 16000000 17100000 16100000 15400000 16200000 17900000 15200000 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 39164 33643 24493 36440 24981 34157 27019 49677 35509 39528 14901 22821 50299 15702 41680 40568 44066 8793 16150 19080 14273 28045 31068 27091 19648 21998 34135 24416 43981 14718 20816 17226 37759 16307 20829 25335 25923 22161 16116 24642 36823 36728 38228 41841 FUMARATE (CAS# 110-17-8); (M-H)- 17100 12276 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 6695 10203 9527 5984 19899 8666 9044 11164 8239 11246 7893 10634 15325 9040 9042 8195 10246 2151 16747 34528 7350 11138 9682 9168 15734 10534 7392 13441 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 106543 66088 47519 64257 89324 93591 98977 56471 80558 108790 69346 88759 66435 60065 47662 92041 67387 101450 32761 36733 45662 100445 39844 68161 97882 69932 56236 102464 23841 63079 54727 70657 73636 45372 58018 46652 61765 49148 34443 52166 34492 34734 109126 75149 131475 87795 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 874178 717370 672165 1019270 838424 788152 728388 896003 798884 1521 773250 722529 781484 1879 1007746 907997 772719 885966 3169 781869 795698 742645 864898 701358 746540 655177 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 681949 669155 1106134 820692 787243 785351 499814 781462 797953 721655 751113 720223 738152 727395 468289 718083 770982 690838 165241 122785 698614 658144 390200 658672 566096 679622 490134 582515 566601 688103 232840 321735 342746 451756 379230 424963 450343 500834 638233 641058 437047 583601 629529 582746 622519 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 251432 252015 295380 282756 277298 267745 225172 270671 265682 246175 246007 236115 248013 236636 194146 230424 236240 227514 126685 113605 231062 223393 174913 219385 202548 227906 196245 211869 202821 234804 307408 145761 166952 175138 194905 179066 191503 203104 211627 233571 232027 198500 221681 221818 213224 211501 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 2843820 2818586 2993336 3116438 3072292 3024189 2532041 3057268 3115344 2993612 3072069 2999892 3034310 2974758 2485912 2920652 2936349 2861963 1642725 1483999 2902783 2814058 2264763 2791503 2604339 2846381 2444074 2660778 2325037 2846255 2976847 1850985 2068030 2143969 2395958 2228549 2350033 2388185 2492389 2717230 2748469 2344697 2659186 2730597 2634518 2706136 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 33562 556776 74751 137558 56937 819920 8767 776991 329710 755403 120045 345931 35656 355847 20470 60832 507994 291039 75212 143579 89956 31002 121535 119965 147879 290123 653628 26560 503353 349959 156225 486031 339992 30390 185559 53625 24664 6471 184111 183846 42965 93542 178516 959743 86236 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 159596 103505 612663 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 191900 174796 120428 106900 92612 116263 111495 113525 84036 100660 226400 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 1565 1359 GLUCOSE (CAS# 50-99-7); (M+CL)- 19800000 16200000 17500000 18900000 18000000 19900000 17400000 17100000 18900000 17600000 20700000 20000000 18400000 18700000 16600000 19300000 15200000 16600000 16800000 16300000 19100000 17600000 14600000 14900000 15000000 15300000 15400000 16000000 14200000 17300000 18000000 15400000 15400000 17000000 17000000 16900000 15300000 15100000 15400000 16000000 17100000 16100000 15400000 16200000 17900000 15200000 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 1835 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 6695 10203 9527 5984 19899 8666 9044 11164 8239 11246 7893 10634 15325 9040 9042 8195 10246 2151 16747 34528 7350 11138 9682 9168 15734 10534 7392 13441 GLUTAMATE (CAS# 56-86-0); (M-H)- 457993 559273 325765 611447 192295 432075 544215 556456 564422 540125 461032 108275 551932 378065 614942 673372 611098 101583 158817 380880 403976 483029 566859 115477 530066 103590 562106 302087 516083 510671 172267 182975 112342 129695 416838 396673 517893 460466 532010 594795 457062 482264 441620 445483 411051 GLUTAMINE (CAS# 56-85-9); (M-H)- 151337 147898 348939 208867 142799 143661 141983 116103 115806 153375 117509 110932 197428 213052 149656 154332 170525 176945 141682 67365 112306 156061 146597 164211 149554 88651 126318 75767 GLUTARATE (CAS# 110-94-1); (M-H)- 106543 66088 47519 64257 89324 93591 98977 56471 80558 108790 69346 88759 66435 60065 47662 92041 67387 101450 32761 36733 45662 100445 39844 68161 97882 69932 56236 102464 23841 63079 54727 70657 73636 45372 58018 46652 61765 49148 34443 52166 34492 34734 109126 75149 131475 87795 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 212259 160356 298119 272285 255768 358047 96930 247176 128403 291584 208659 67320 110776 172466 324134 86309 221243 112521 235452 117761 112919 148466 257280 293494 276876 150368 167322 62238 218659 238261 95479 GLYCERATE (CAS# 473-81-4); (M-H)- 14708 7653 21124 25674 10916 13554 16758 24434 19383 14460 36820 19659 16053 27978 19224 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 5465 72408 55356 76404 65489 8866 7313 34950 41645 69347 55026 61744 21830 32139 42244 57234 50619 74100 112629 74456 29126 15653 5386 14269 33166 34168 78123 107824 59391 89824 84387 100798 21525 85093 61143 101326 78266 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 6131 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 752216 41919 123413 24284 191490 17740 5781 15230 10118 21200 23445 100602 62699 44132 98656 104204 110238 62620 25259 10639 22967 205151 34794 59947 125336 51573 57369 44576 122901 11844 133233 133160 40555 143413 61424 17910 59630 73113 20313 82914 47686 67304 GUANINE (CAS# 73-40-5); (M-H)- 1135 1067 2065 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 1660 1619 1815 1042 1693 1105 1534 1080 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 1099 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 351953 329430 244956 405662 502117 312157 422456 342252 380438 508740 296731 337543 397480 448756 224670 464304 309698 324265 160717 258310 232411 357462 291589 433467 496099 440188 300277 490686 127008 315578 279092 185225 187497 381958 293530 310766 400909 303227 322232 413058 200856 202784 243165 327372 351282 252718 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 19665 11607 10687 13511 19023 22205 28553 19017 32460 30600 26248 29165 16220 18256 13585 17860 7874 23414 6341 11587 14118 30604 19946 29297 77182 49510 19550 16580 4194 13707 11786 8677 12052 52783 15585 14807 19498 12972 11237 15184 10531 8771 14670 17227 20854 15616 HIPPURATE (CAS# 495-69-2); (M-H)- 1022754 1671471 1744325 756035 622553 1488958 1453281 1863009 1181108 2985888 1719652 1969378 579795 1407871 525588 665558 1888479 2467007 430875 536845 837021 1993492 578467 502626 930616 558119 377144 768960 896208 1208599 861827 1412096 1897395 1848703 993629 450806 767857 828550 556760 714430 1147650 1033259 1528958 2098381 1491837 2385053 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 402802 407289 547570 418372 492756 443997 563867 604393 499248 468994 508018 547975 474614 568231 625968 457771 659631 466824 656371 638314 743030 469166 660227 402731 426815 431951 486295 468690 779097 508775 526127 830251 690314 590851 643476 644954 1125794 502498 1052374 471875 711113 591536 493839 1070727 421286 684705 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 21981 20172 38292 33339 19541 20250 19938 21980 20722 28183 20344 35257 53361 25496 33446 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- 1410 1025 1330 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 6635 7940 6904 12885 8366 12458 9218 7900 9861 18507 9042 7060 9876 11410 7372 10744 12181 4133 30802 9645 6835 8632 5620 8494 20135 7859 6521 12027 4594 5428 6608 9444 11953 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 1418 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 4324 4718 4678 3433 3511 5857 1829 3222 4799 6491 1481 5426 5990 1235 2062 5993 5623 5158 1710 4373 2811 3409 3614 3999 ISOCITRATE (CAS# 320-77-4); (M-H)- 34888 129790 74750 137644 56792 197946 88867 280980 104356 252253 120273 99147 35548 94562 20649 60832 189687 90110 39727 80883 20247 90309 31422 122081 124174 148291 19042 113411 26668 160777 84086 143859 506220 339534 30404 18553 53626 24664 48442 186436 31828 49675 99127 178725 401052 86480 ISOLEUCINE (CAS# 73-32-5); (M-H)- 389925 304630 1074456 316205 307004 316818 358826 353786 372800 302777 382292 377230 128598 295131 164648 291871 74971 178813 263730 245458 254098 177495 204668 176338 501957 271368 414948 144157 196700 196922 181999 224070 228531 198308 124779 267175 160412 197280 90309 196475 ITACONATE (CAS# 97-65-4); (M-H)- 1330 3501 1022 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 7451 13674 19726 9740 2427 13375 12371 10252 16032 7162 6792 11289 14163 1763 4353 10213 24932 2753 7932 13756 22517 11228 5623 1642 10123 10224 8851 21530 7800 4161 9100 2314 14519 10633 5719 9121 8052 7226 11318 13168 19987 28413 KYNURENINE (CAS# 343-65-7); (M-H)- 10482 L-ARGININE (CAS# 74-79-3); (M-H)- 6950 2552 2615 2353 3554 9984 5195 2552 3040 6652 9871 6153 5801 9862 55048 8266 48502 5784 6655 6888 1104 6245 2454 3495 3213 5523 7256 4623 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 1851 2951 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 14271 23553 9990 10491 10794 15781 15741 8510 16314 8986 12721 3980 5903 11583 10428 9561 8056 15455 19206 8830 14178 10795 19074 13573 9860 9296 9340 8713 6617 9223 11476 14082 11375 15333 L-GULONATE (CAS# 6322-07-2); (M-H)- 36695 612663 L-HISTIDINE (CAS# 71-00-1); (M-H)- 44240 30202 279648 35122 57070 32260 62092 5174 77144 64438 21585 40558 62048 84029 24339 86806 122421 94496 46550 19349 68735 73691 26406 69602 78438 64351 47510 46848 145699 53243 106113 53543 59592 66956 78667 59778 62119 63708 56432 21942 91524 56756 80954 92400 52793 65104 L-HISTIDINOL (CAS# 4836-52-6); (M-H)- 1769 1846 2527 1611 1179 2320 1115 1697 2946 2519 3954 3183 3445 3018 3212 L-ORNITHINE (CAS# 70-26-8); (M-H)- 50912 35583 67530 54300 43589 55627 41500 56961 52033 42166 43142 57188 38188 31388 32019 41063 58356 61508 15848 20765 38656 37215 40714 44191 48719 35658 34575 23653 56828 20974 58128 35034 44557 34075 31643 29433 34181 43368 38987 32762 39494 36072 46401 29871 37635 51969 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 143305 495003 508568 686268 115704 167117 457055 566890 665971 478229 500241 457571 885174 395368 389216 92099 91918 474617 124484 576336 164624 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 17800 29416 12962 16781 15927 18944 14160 20156 18764 17761 18274 19627 15003 15468 17901 15293 11325 21264 19262 18023 18301 18055 18731 15377 22313 1240 23172 19114 21215 22601 14857 18990 14725 13708 15218 13782 15160 16233 22354 18217 17778 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 4286 2724 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 145281 137414 155766 140878 140979 122202 153833 155307 152542 161791 154726 149942 146705 121184 154230 151306 139524 77885 70260 156031 151163 116104 154971 131791 141742 115652 126457 101345 116139 87596 98925 107384 111738 103829 101507 111290 124180 134920 148005 116595 127952 145972 137288 133231 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 220421 196893 228059 236347 215575 238442 185357 208711 257441 243063 256563 240466 262243 191654 213391 227222 239599 207175 137598 121133 245933 233822 240375 219698 212698 181024 207458 179304 206416 228218 127922 170565 165049 186148 189112 176997 199641 200073 218931 231447 189886 231857 235809 233679 216385 LACTOSE (CAS# 63-42-3); (M+CL)- 201907 106842 123712 117827 177394 136092 127363 144134 117961 191900 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 101184 87446 93340 226400 74942 LACTOSE (CAS# 63-42-3); (M-H)- 1864 1882 2004 2745 1857 3102 2755 2589 3538 1354 1956 1492 3572 3245 2534 1028 1604 3975 LAURIC ACID (CAS# 143-07-7); (M-H)- 9868 7059 12949 9991 12870 10749 11482 11107 9409 10529 10945 9705 10505 13837 12751 12347 11649 12027 11311 9912 13587 11586 11961 12587 11296 12767 14447 11869 10220 15131 15360 13136 12507 15530 14032 10857 15211 17548 17352 16078 14706 12660 12760 13960 19768 14242 LEUCINE (CAS# 328-39-2); (M-H)- 389925 304630 1074391 316365 307602 316818 358019 356715 374594 302777 382336 377524 106517 295131 164648 294901 74971 93168 178813 57667 263730 245458 193323 177495 204668 176338 76327 501993 271368 415088 144157 196700 196922 181999 224070 176350 198308 182233 266532 160412 197280 90309 196475 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 79453 130595 9243 92320 202656 240042 95184 77596 73502 124454 132841 133125 67017 55548 25666 86943 40426 85865 29281 38675 8696 60029 70654 72449 46275 158101 95633 190155 3176 85836 28784 63045 96751 51827 25298 37465 33009 51814 20605 52740 21126 20243 57599 12750 62603 42854 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 57023 53092 63083 68774 84246 69057 85155 101468 105208 95809 56214 81146 84656 94143 66262 96059 55605 72750 32310 65470 79351 109553 107167 111360 121822 159319 99828 72607 15439 67042 59462 43729 59130 91246 96206 67539 97407 81270 87312 78619 69990 43102 66564 70495 89025 80542 LINOLEATE (CAS# 60-33-3); (M-H)- 2371830 2370500 1892823 3071176 2740443 2454790 2349159 3518472 2760924 2940858 2633427 2659560 2513932 2845505 2753852 2627491 1988611 3016090 3008355 2106324 2311395 3122112 3038855 2863187 2958066 3414897 2667508 2721900 2147003 3361435 2826576 2969929 3212123 3467196 2960381 3031052 2973710 3292229 2741408 3057150 2054767 3231147 3467113 2949619 4212077 3098564 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 1203 1982 1510 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 23288 11021 14738 12162 7977 LYSINE (CAS# 56-87-1); (M-H)- 22189 5057 93701 5936 5085 4243 3485 13910 18141 13527 13582 5396 14862 12972 25191 30771 8891 10436 13094 2920 12624 10986 9928 10126 9547 63440 8725 8344 2731 7773 13902 11549 4720 12296 13698 12270 7095 13812 10560 2830 10998 MALATE (CAS# 97-67-6); (M-H)- 273180 319252 270493 401098 308793 362265 368853 314644 470287 489161 364621 161743 87773 326321 344326 397764 148237 584149 96271 149551 387161 822634 251295 484265 866703 452899 402919 482238 216418 412385 100588 351983 72135 153463 601273 351254 535073 294007 360715 202889 427795 416146 757768 173656 724755 888960 MALEIC ACID (CAS# 110-16-7); (M-H)- 50537 68961 26779 47889 22575 26898 48531 12276 84526 MALTOSE (CAS# 69-79-4); (M+CL)- 201907 106842 123712 117827 177394 136092 127363 144134 117961 191900 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 101184 87446 93340 226400 74942 MALTOSE (CAS# 69-79-4); (M+HCOO)- 1565 2463 1359 1753 1111 1387 MANDELIC ACID (CAS# 611-71-2); (M-H)- 27273 10941 17710 18388 12584 5358 10361 15680 12179 7634 7858 12220 6639 2209 23119 6468 9372 11254 7492 9889 6809 20492 32776 3851 40526 19982 22608 34479 6504 5740 4355 6525 5799 10561 6141 9359 3090 8276 10120 6010 7192 19283 9450 6734 7538 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 1835 MELIBIOSE (CAS# 585-99-9); (M+CL)- 201907 106842 123712 117827 177394 136092 127363 144134 117961 191861 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 101184 87446 93340 226400 74942 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 1565 2463 1359 1753 1111 1387 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 69020 99723 69253 61457 54056 62580 69111 66781 50762 58328 45911 50820 36952 76578 33842 50724 37815 44720 37045 39989 21405 32056 40470 46287 37087 50709 6355 35281 58715 46369 52638 34032 60723 49438 47166 41847 52060 53907 51886 40142 48574 47022 41870 40528 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 41456 12611 21499 32390 37858 24813 3034 39988 14343 42854 31900 29806 26200 26729 27063 2710 25117 9538 20399 16901 22658 20716 19537 31469 29916 23675 16021 23756 20680 22846 18118 19261 20171 19278 21013 11813 23670 11533 19548 METHYLMALONATE (CAS# 516-05-2); (M-H)- 285637 343231 233896 183379 252198 30714 209576 160110 79573 223449 211087 175568 217646 138598 15288 23194 196198 93861 22862 12773 338894 114459 193494 204302 181121 158147 220607 98094 21411 168674 33837 143824 123191 388687 16045 139427 123678 91951 123978 15445 17971 26030 25454 255345 44429 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 12162 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 34601 23051 34032 30520 66711 27479 29243 53413 35040 29712 33417 36581 13208 21965 25333 59654 37772 35285 46664 34581 34637 43162 31824 17922 36864 35436 31419 30576 25134 37398 37841 38688 34743 20567 29662 27118 32803 26684 29663 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 274967 270015 250208 302237 293986 251453 276630 371528 344410 351422 323744 313639 333472 326238 277741 277005 301795 303158 240436 322083 341107 353572 362633 325442 311813 408026 332797 281667 299892 363022 332404 327958 322270 438120 328307 15438 354876 386846 396285 386501 312110 278538 301107 375215 409339 279757 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 19525 7340 17253 12516 21239 16719 7468 6311 22443 11030 13662 14203 21752 16201 9616 19516 14945 15144 9409 17543 14756 22598 30990 11359 11638 13237 8893 6453 8474 13930 16511 13933 16889 12450 11415 20493 29144 32846 36401 27394 10903 16358 17130 21213 36489 14727 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 335372 577297 375687 469895 387344 483501 350962 464890 453608 424948 413905 451703 294987 321664 251664 395105 412911 392703 229084 215228 278081 348815 323765 385843 425041 442899 420334 328668 360715 255771 298062 388254 354388 349938 255026 264428 351076 265408 294433 298767 269689 342525 302569 303484 310154 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 17197 9864 6663 6198 7587 7429 7208 6100 5967 5542 13827 11690 9478 8291 5877 7317 6698 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 335372 577297 373478 469895 387344 483501 350962 464890 453608 421192 413905 451703 294987 321664 251664 395105 412911 389986 229084 215228 275469 348815 321744 383080 422891 442899 420334 324119 360715 255771 298062 388254 354388 349938 254607 264428 351076 265408 294433 298767 269689 340069 302569 303484 310154 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 220741 150100 112161 351274 225198 286854 254387 344255 365231 314158 571415 420972 105037 102853 78371 225328 155481 152302 81878 83253 185440 211825 70014 155792 116988 131749 122538 177013 63587 248337 238763 124373 249074 183311 167603 111323 65011 141062 112318 175299 155587 116354 218000 190082 270991 110490 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 56827 29658 5489 13132 3497 36548 12748 34688 38562 56249 18271 24340 15206 20830 62254 13909 41778 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 463084 140089 336480 185683 199432 433748 547521 560791 570421 544936 462022 363968 151812 374547 174980 681111 614478 77509 88176 380880 403976 87364 140945 468255 116786 103590 138355 302087 516083 516401 231186 89346 409322 255327 90866 110714 116440 124469 126533 594795 450378 485656 441620 445483 417384 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 80996 115948 108101 81571 91704 72454 77488 110890 95932 132739 93489 100874 69739 107823 57893 98064 135546 108315 61978 64120 85644 94212 69789 103421 92440 102654 86950 112290 99741 100425 75427 78557 75647 75633 73905 73965 70487 77351 81117 84407 81084 89149 98963 75658 100779 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 15740 21426 20202 11642 3103 21237 6294 9207 21090 18727 19209 22727 12757 20297 17054 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 43801 76362 64813 75460 66993 48481 55827 134885 85482 96170 82377 77219 27635 60146 31818 62984 79263 66112 22933 33909 38689 62313 25979 39765 43508 38439 25587 59988 28272 48685 66733 29299 46978 36156 60872 21600 38947 28478 30226 41673 44026 29342 52622 46319 56378 47571 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 328407 272220 1068660 510338 401011 357164 375093 485926 470992 398998 490675 411483 228965 325530 236249 375782 421296 426468 164892 190727 358144 301081 185207 316496 312612 275244 266201 306449 526530 351801 688514 208898 366812 292660 301456 261455 273952 236372 275260 233666 440479 263570 407259 465911 353144 317761 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 335372 577297 375687 469895 387344 483501 350962 464890 453608 424948 413905 451703 294987 321664 251664 395105 412911 392703 229084 215228 278081 348815 323765 385843 425041 442899 420334 328668 360715 255771 298062 388254 354388 349938 256555 264428 351076 265408 294433 298767 269689 342525 302569 303484 310154 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 41263 45021 64216 43745 72638 35873 34923 43225 43655 38458 36576 27251 32562 50817 49764 75278 13316 26020 28704 29088 45155 38282 31564 35477 46100 22200 53972 39896 21207 18569 18935 21868 24955 28886 34447 33886 40904 34398 27015 30509 27324 22925 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 27060 41879 37452 33726 35412 34467 31338 32615 28668 24235 29605 29843 27637 29889 23221 30167 28419 20181 27206 34723 23626 25419 27210 21362 27106 32613 33693 30412 26397 26842 26568 41105 40251 33601 29098 28431 22364 24273 25561 21158 22920 21562 26501 21568 23431 25053 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 1592 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 67580 5952 1012 1406 30556 24676 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 458033 559225 325765 611447 192295 432035 544215 556456 564422 540125 461005 108275 551932 378065 614942 673325 611098 101583 158817 380880 403976 483029 566859 115481 530073 103590 562120 302087 516083 510671 172267 182975 112342 129695 416838 396673 517893 460466 532010 594795 457062 482264 441620 445483 411051 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 1640 2205 3204 1994 1180 3685 2222 3221 1890 4273 1887 3011 3997 2962 NAPROXEN (CAS# 22204-53-1); (M-H)- 6498 20214 13546 9721 9928 13101 5375 11827 5137 6557 7262 5914 12412 6202 5548 7475 12200 NERVONIC ACID (CAS# 506-37-6); (M-H)- 48750 27983 21873 40684 53015 35962 61817 62667 108477 70903 34649 36388 26135 34533 24581 53218 19016 37286 8876 21773 20936 60960 70644 147648 200307 202942 64286 43771 8276 25839 20897 20779 23946 81329 40994 37721 80674 40605 49862 53022 18740 11551 42019 29580 76144 29485 NICOTINATE (CAS# 59-67-6); (M-H)- 1872 2691 NONANOATE (CAS# 112-05-0); (M-H)- 2123 1594 2001 1493 2114 1988 1380 1387 2151 NORLEUCINE (CAS# 327-57-1); (M-H)- 387728 304630 1075231 316948 307863 316818 358089 356715 368034 297721 384936 376071 235877 295131 164648 294901 74971 97272 243925 53860 263730 76452 245458 254098 177495 197740 176338 76327 502125 265981 409501 144157 191999 196922 181999 224070 176350 198308 182233 268252 220257 193408 222803 90309 196475 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 1200 O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- 3341 OLEIC ACID (CAS# 112-80-1); (M-H)- 5182213 4493415 3650540 6441474 5242298 5614984 4576944 4432367 4361537 4741069 4677231 3892686 4852301 3838976 3597445 4819332 3838131 3868123 3181675 3853643 3405860 4349904 4626338 5140913 5554933 5301734 4343015 4412719 2468478 4542719 3756366 3518194 3582142 4934048 3971406 4043360 4513699 4439525 4852034 4557871 2936523 3408211 3714059 4039648 4601633 3375258 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 3536 23667 2728 2742 2562 2049 2342 4129 2322 2575 5200 2095 1214 2903 1954 2791 3296 1604 2695 2832 3388 2682 2868 2605 OROTATE (CAS# 65-86-1); (M-H)- 8155 13226 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 356035 171911 196511 236569 324015 365190 225230 279591 243789 218892 259972 342740 153425 362891 490518 209891 235260 277445 356554 426601 347128 345970 395636 210571 487215 259544 166395 255913 226545 237673 PALATINOSE (CAS# 343336-76-5); (M+CL)- 201907 106842 123712 113406 177394 136092 127363 144134 117961 191861 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 99881 87446 93340 226400 74942 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 1565 2463 1359 1753 1111 1387 PALMITATE (CAS# 57-10-3); (M-H)- 2008061 1569111 1685310 2351683 2347927 1913910 2056815 2116725 2129751 1936874 1861854 1594040 2267091 1922625 1879655 2301921 1984937 1917263 1744703 1813727 2245816 1899604 1835531 1900381 2255795 2270298 2100132 2358024 1878064 2204269 2228183 1855699 1889719 2264491 2238310 2168782 2144339 2026102 2978902 2598088 2171717 1953234 2020131 2265684 2670243 2031575 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 2032188 1364951 861780 2032488 1525763 2025056 1495762 968094 1224023 1682805 1754739 1006940 1255100 541543 546360 1254296 600239 716287 417990 710636 718460 886273 1019499 1461295 1640830 1722765 1159456 1105553 230972 1493456 855598 608148 607730 1617841 815049 690855 735718 881247 1255513 1092288 398072 513131 575310 737519 1254494 576135 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 66115 14569 15418 11108 12701 14798 13911 11562 17162 9741 19112 12569 5153 11482 11630 13017 10327 11584 18017 14189 28072 4989 5702 6755 16568 11536 9907 10484 15670 8477 14659 13000 PANTOTHENATE (CAS# 79-83-4); (M-H)- 230089 256696 484881 255223 258730 200132 218368 287190 283788 269484 169508 173546 216739 315867 204995 329214 240735 243086 138479 103522 241827 264248 130846 162753 244427 177126 156167 194900 165362 277816 292874 101425 127316 133943 338043 219003 206131 202709 197254 194191 284645 154076 208098 278711 229967 195725 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 16896 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 20843 28680 36286 28078 32535 7583 22318 6523 36700 4513 5732 8556 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 132080 168665 134631 133475 165507 126735 124825 194452 125634 195094 125705 119899 100117 139919 78565 152853 303145 148423 42897 50185 104764 99229 108793 111951 104327 82953 98032 133990 159267 95537 97315 90967 140444 97118 95827 105160 137088 162240 141923 139906 168023 117047 173241 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 1566 1011 1234 1257 PHENYLALANINE (CAS# 63-91-2); (M-H)- 1117604 920210 2403036 1179632 973941 1031343 1038594 1028421 1136814 888008 1197515 1105541 792029 959866 596636 934609 1002189 1004551 534095 438909 816373 757364 737077 919962 898109 818210 784045 731204 1302335 960422 1256000 558127 762731 809442 671955 659856 696038 688783 712455 629151 1042627 646079 890545 911028 912883 741269 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 1729 1938 7380 8261 1922 1223 2876 4431 2139 3674 2494 PHTHALATE (CAS# 88-99-3); (M-H)- 1145 1337 1177 2447 1551 2995 24571 1669 1557 14469 2258 1255 PHYTANATE (CAS# 14721-66-5); (M-H)- 10424 8523 7076 8152 36528 43961 51407 42114 37029 36028 17696 22828 36347 15851 17092 18970 6191 9054 12233 21969 10176 24315 3953 25105 57262 8940 36339 9235 7823 15256 21267 38463 32478 67377 26588 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 1872 2691 PINITOL (CAS# 10284-63-6); (M+CL)- 69020 99723 69253 61457 54056 62580 69111 66781 50762 58328 45911 50820 36952 76578 33842 50724 37815 44720 37045 39989 21405 32056 40470 46287 37087 50709 6355 35281 58715 46369 52638 34032 60723 49438 47166 41847 52060 53907 51886 40142 48574 47022 41870 40528 PROPYNOATE (CAS# 471-25-0); (M-H)- 104684 53075 53740 99410 65079 86790 76797 148925 68220 75969 111446 67437 156320 85383 69154 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 18786 8606 21824 19155 4060 8313 5961 14933 7168 12789 2016 11245 16416 1827 4970 2306 10895 5781 4170 21337 18095 29426 9832 2388 21186 2380 4464 2418 8018 1342 10628 13593 22510 14311 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 64639 39000 11232 9440 8986 58325 11131 8562 27635 11153 52863 44206 17776 11510 7566 13166 12088 8757 6000 13328 23125 32291 3256 11150 16769 38090 23678 8736 31923 16077 15524 29022 24984 14744 5215 37448 6682 19871 5797 13906 5177 30790 23397 10256 22876 PURINE (CAS# 120-73-0); (M-H)- 164520 104359 114233 44448 152459 182798 197898 141707 158620 147391 210719 216980 121823 85599 130343 134805 161539 111627 30124 20027 14859 114839 145361 119360 115713 126391 135087 65904 111221 203836 82283 89996 186285 145945 128833 62310 153056 109962 37581 136644 74229 194232 99751 141802 PYRUVATE (CAS# 127-17-3); (M-H)- 2023 1842 QUINATE (CAS# 77-95-2); (M-H)- 1919 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 6377 2927 2435 4465 1288 2449 1069 4792 3796 1367 7777 3352 1746 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 5522 5324 10341 4988 1266 10613 RAFFINOSE (CAS# 512-69-6); (M+CL)- 1771 1958 1636 1152 1518 1170 1674 2041 1858 2473 1038 3752 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 1225 1362 1183 1469 1739 1663 1205 1117 1035 1341 1921 RETINOATE (CAS# 302-79-4); (M-H)- 1682 2376 6013 2786 6536 5435 2425 2217 1931 4883 2326 2915 4108 1252 2086 4079 1725 2359 2932 1297 2893 3435 1872 2680 3361 1537 3599 3239 RIBITOL (CAS# 488-81-3); (M+CL)- 1871 2561 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 1629 1328 1283 1534 1125 1545 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 2201 1325 1450 1160 1474 1897 1173 1252 1285 1291 RIBOSE (CAS# 50-69-1); (M+CL)- 1672 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 14045 13577 18865 6011 1497 5293 4195 4590 3063 17620 8108 6039 3770 3309 3745 4498 SALICYLATE (CAS# 69-72-7); (M-H)- 309217 170771 253232 223172 157790 310541 489041 774340 680934 1197094 949945 1131245 397196 875666 618559 385583 370813 711563 382608 523626 653359 876377 284175 144052 205460 172264 171035 254429 444545 811485 816963 542156 1231645 955597 332102 211076 289538 358415 172664 334586 755412 904398 884319 1634800 1246933 1195906 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 3788 7421 6638 7360 6306 SEBACIC ACID (CAS# 111-20-6); (M-H)- 17834 17066 13333 12873 16759 18480 14081 17538 11094 17949 11692 13374 13273 13010 10944 17256 13819 15003 11789 11278 12964 15477 11687 15326 13025 15893 16922 16882 14002 16724 12780 14535 15619 14620 13954 11409 14581 13996 16197 15818 9715 11671 12754 9939 12612 13151 SERINE (CAS# 56-45-1); (M-H)- 12843 23866 15796 15958 14024 13211 10653 16686 11110 13743 11758 14051 15672 14112 9070 8029 6813 9190 12967 9395 9279 10249 11249 12780 16161 12337 12638 9516 9251 5533 10339 5626 15533 7988 11869 11437 10625 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 341966 272947 202363 366240 314826 281768 336770 262723 367870 394923 318417 333187 260290 113403 278792 311792 364063 365970 417451 256194 422158 333000 355240 376134 362828 276880 196249 116763 187313 229462 279945 339353 341907 352221 386976 346539 366753 305890 412554 236637 329080 382542 317347 435203 337686 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 14622 15635 16553 13885 19120 24147 11890 24755 21391 15955 11279 19606 18096 7493 13503 13600 20729 33843 40425 16293 21076 25950 22179 19052 21895 19981 11209 15961 27087 33294 28374 16642 26882 22043 21402 22204 28590 14903 20686 18223 17674 18288 15078 STACHYOSE (CAS# 54261-98-2); (M+CL)- 2270 6594 2434 3179 3201 5684 3747 2795 4193 4664 3171 1409 2726 2118 3383 5635 1921 2597 4637 1846 1730 2246 3296 2430 3761 1924 5031 2644 5103 5281 3219 2290 4056 2013 3362 2325 4580 3121 STEARATE (CAS# 57-11-4); (M-H)- 3094630 3225668 2851135 3774389 3803059 3326484 3912550 3542345 3834848 3924533 3241490 3968359 3555120 4159545 2578035 3445174 3371186 3391917 2061650 2834196 3132953 3843552 3306315 3858363 4216547 3493565 2898727 3581597 1947432 3245007 3220266 2745232 2687476 4037600 3643624 3314237 3331116 3449320 3746610 4029095 3100223 2921843 3665053 4250290 4150460 3628463 SUBERIC ACID (CAS# 505-48-6); (M-H)- 52727 54130 68913 38399 108583 34844 34930 33022 45869 40638 62945 39071 63751 62540 39253 56854 27589 34464 47845 46499 48524 46021 41956 49239 57489 50273 41081 30565 48972 50014 51600 46626 34153 61344 59837 60752 46350 35360 34065 35077 37412 27601 34873 SUCCINATE (CAS# 110-15-6); (M-H)- 285637 343231 115194 233896 183379 252198 243934 209576 201905 288631 223449 211087 175568 217646 138598 189526 182072 196198 93861 111519 109399 338894 114459 193494 204302 181121 158147 220607 98094 136041 168674 289771 143824 123191 388687 112835 139427 123678 91951 123978 96119 96019 150735 145017 255345 183551 SUCROSE (CAS# 57-50-1); (M+CL)- 201907 106842 123712 113406 177394 136092 127363 144134 117961 191861 174796 137221 95460 105193 108423 55691 120398 120428 106900 117797 108724 71243 65623 92612 75187 88417 144751 107004 116263 95659 111495 103473 101543 113525 117888 84036 74529 100660 99881 87446 93340 226400 74942 SUCROSE (CAS# 57-50-1); (M+HCOO)- 1565 2463 1359 1753 1111 1387 TAURINE (CAS# 107-35-7); (M-H)- 287986 233176 237334 282025 223308 130865 193508 146591 128792 128024 152832 151459 152089 145973 199555 173259 184181 115613 164670 187277 156410 148912 198326 171024 121782 126890 152128 166110 120195 161181 142504 135227 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M-H)- 3387 2967 1575 1549 2354 2035 3919 2162 1534 3946 6378 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 5020 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 463084 140089 336480 185683 199432 433748 547521 560791 570421 544936 462022 363968 151812 374547 174980 681111 614478 77509 88176 380880 403976 87364 140945 116786 103590 138355 302087 516083 516401 231186 89346 409322 255327 90866 110714 116440 124469 126533 594795 450378 485656 441620 445483 417384 THROMBOXANE B2 (CAS# 54397-85-2); (M+CL)- 9793 8857 13735 15833 14485 4424 8752 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 272965 57296 124241 188853 110575 83260 59784 277764 357182 49747 222587 226657 289049 210986 127167 71885 205936 215972 122106 79810 145653 177436 179187 58684 193105 173156 21855 304156 70043 246865 110301 104342 241924 149229 205534 197404 21123 393659 171761 40901 177747 56492 199247 162690 71279 162499 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 64660 39000 11232 9361 8294 58266 11131 8562 27635 11153 52863 44230 17776 11510 7566 13222 36727 13638 6000 13328 23125 32291 3256 11150 16769 38090 23685 7617 31923 16077 15524 29022 24984 14744 5215 17966 6682 19871 5723 13906 12236 30790 23408 8353 22835 THYMIDINE (CAS# 50-89-5); (M+CL)- 112392 96249 288315 112104 88771 99224 84259 100902 123555 224287 98855 55869 123922 152117 100592 87839 133079 176174 74205 75630 66842 182678 160260 136780 96136 223606 137584 135948 167327 224967 332930 73564 104385 74521 67717 55813 99082 70572 124244 90014 71120 144348 104093 73850 145820 170176 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 108668 82146 62300 91068 84840 69789 72285 92674 92028 89996 77579 45707 68084 107429 61112 75613 115329 116172 45964 52055 64757 80207 78549 100724 79177 97781 74166 64234 44049 88451 78903 46108 58705 42790 62240 58831 90650 65804 56820 79599 61521 63928 79303 59860 97331 67181 THYMIDINE (CAS# 50-89-5); (M-H)- 73289 55828 41210 61254 57666 48908 47016 62221 61608 62506 48879 28729 43696 73220 40121 49096 74468 74483 30423 32900 38973 51519 52913 61134 50128 65050 46477 41273 26452 54934 48526 32529 39368 27877 41587 39198 59965 45112 38369 54507 39825 42959 53758 39734 64712 46033 THYMINE (CAS# 65-71-4); (M-H)- 1738 THYROXINE (CAS# 51-48-9); (M-H)- 2155 2459 2788 3543 1960 1041 2612 2805 2728 2155 1579 2926 1666 1724 2366 2507 2643 2259 2062 2351 2512 1935 2738 2487 1780 1563 1411 1782 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 32994 101819 91561 66051 49576 77356 72628 103884 58958 103352 57377 61506 70722 67613 57216 51408 102661 63411 12912 21741 29678 43067 41797 56100 56411 67871 64386 70264 79305 103294 68627 53648 151926 71876 26809 31908 35310 33644 33742 29841 40196 37951 54578 69707 94734 46725 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 5182213 4493415 3650540 6441474 5242298 5614984 4576944 4432367 4361537 4741069 4677231 3892686 4870418 3838976 3597445 4819332 3838131 3868123 3181675 3853643 3405860 4349904 4626338 5140913 5554933 5301734 4343015 4412719 2468478 4542719 3756437 3518194 3582053 4934048 3971406 4043360 4513699 4439525 4852034 4557871 2936523 3408211 3714059 4039648 4601633 3375258 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 1552 1661 2287 2275 1922 1766 1413 2306 1375 1619 1175 6101 1037 2493 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 5627 7753 35798 7265 12100 10140 8444 7341 18479 8715 35484 24089 25625 19426 7345 3755 4851 22277 14039 25388 8218 12876 10841 7360 17492 9476 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 69183 31951 25817 18220 28620 39005 131414 45544 42430 4362 38992 41594 38095 113002 49406 28895 75930 12764 56778 54265 33870 41205 31758 58596 35878 45760 30223 30328 67639 49101 57613 57111 52380 71091 36621 73286 85362 35216 73041 75949 39644 40201 6026 120629 81425 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 13335 8759 7912 10763 13670 13521 15297 10042 17559 15810 12684 18943 10820 10163 6253 12730 4428 13199 2239 5462 7331 14022 7154 15794 31193 16631 7955 7103 1766 10410 6638 4205 6017 32663 7474 2463 11407 5917 5775 5094 7563 4741 7467 11079 10179 8248 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 15606 18204 6811 5583 11404 7756 16969 11513 15378 16840 15230 8974 10659 16851 9407 15379 16516 10996 10035 12141 10660 17879 16600 18158 19621 12134 14020 11264 12201 10654 11349 13957 14505 18150 12690 13074 18812 10984 16518 13335 12224 13478 13219 17489 15477 12676 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 173383 141719 136771 155149 174757 235770 176445 188969 158354 119770 188486 133216 127635 100737 122858 136248 174657 120507 190898 119732 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 2705951 2138403 2850655 2711171 2404715 2532597 2521205 2709182 2887436 2841015 3423363 2867440 1930204 2148462 1701033 2910645 2469257 1987986 1221252 1319956 2681618 2591412 2186254 2843391 2354097 2209191 1839313 1929206 1556434 2253588 3113295 1431384 1831565 2052637 1909675 1743014 1659962 1617051 2420189 2172792 2868411 2224311 2075503 2954405 2509340 2188973 TYROSINE (CAS# 60-18-4); (M-H)- 323086 240380 570487 280694 325412 234508 293543 207189 253868 257475 272069 226579 244704 235102 145290 305026 180407 155001 127428 204423 134870 199272 158221 174237 131870 232748 139410 359209 242075 310963 217687 234344 218778 124778 199292 151466 130885 150136 331354 136094 192452 161111 165036 169613 URACIL (CAS# 66-22-8); (M-H)- 13981 14338 8598 9290 11995 10757 10728 11678 11305 9740 12414 8309 13823 7526 11884 7097 10723 8453 8206 7699 9901 10532 11445 8571 7384 9721 9459 10786 8694 7975 9387 9553 10270 13367 8109 8795 7429 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 4815 8155 3210 13226 URATE (CAS# 69-93-2); (M-H)- 1334080 1645565 1773491 1539845 366050 1203892 1015993 1610510 1229343 1152225 1371700 1180134 836101 1766010 712689 1032177 1302242 1291058 816812 782648 1271807 779553 1129622 1565777 1019147 1046703 468914 883447 946289 1192216 1175184 780312 1020366 712550 555536 7905 790826 938720 250919 1447442 822951 908892 1277961 813957 480276 URIDINE (CAS# 58-96-8); (M+CL)- 671391 476595 807290 454804 554700 244731 266307 297380 432046 357503 354090 334008 196074 392739 116534 438426 292692 276591 117047 100997 152898 180479 205974 208277 255989 206543 253180 249969 406510 579165 189827 224202 153539 142116 156787 185017 116666 92067 159019 261718 95318 238103 178032 244823 134828 URIDINE (CAS# 58-96-8); (M+HCOO)- 25661 20368 32601 27146 34454 24413 URIDINE (CAS# 58-96-8); (M-H)- 157427 147782 98068 129164 82385 104589 123726 147629 115807 124924 126264 85636 133986 73154 120318 67679 108479 111008 104726 73342 94943 95814 121582 85519 124036 97583 111275 43618 134010 110791 133669 122688 100735 76321 91613 68433 78022 49225 97138 71057 104842 67300 UROCANATE (CAS# 104-98-3); (M-H)- 143690 124552 32720 173550 77473 109301 35970 183040 74789 60177 195125 130027 43051 53378 12513 50773 36891 41841 21214 19538 27307 40127 8418 29664 23597 20025 38090 12971 15997 24361 30767 19261 37302 23227 44934 8737 17559 33854 40273 125701 37625 20006 29522 37803 62818 24682 URSODIOL (CAS# 128-13-2); (M+HCOO)- 58226 103520 63863 12230 15795 28494 17114 7504 45980 120457 85062 29712 22790 89405 21605 36437 146227 53384 283706 67398 26515 45461 39061 10021 27714 3030 98801 268764 18443 31716 8947 17160 18022 122763 URSODIOL (CAS# 128-13-2); (M-H)- 146122 173292 128026 132683 131205 107430 103917 128852 116229 92408 59368 89906 94579 72195 VALINE (CAS# 72-18-4); (M-H)- 36460 25470 62802 31321 24116 28773 35658 28885 38085 32801 32977 35211 20469 20913 14738 19254 14942 11395 6869 25526 8680 6302 8472 6727 8031 9773 42225 29286 35704 12386 20668 13096 19843 18241 9444 7838 7493 5559 33354 10341 11714 12234 15427 6148 XANTHOSINE (CAS# 146-80-5); (M-H)- 51765 88106 37796 43733 45881 60473 56974 70565 40971 39977 30009 28226 14848 17913 32690 51028 48285 80661 69977 101143 16727 101783 44481 28070 45094 47392 52284 83806 32437 66023 37270 27411 32702 79104 26298 XYLOSE (CAS# 58-86-6); (M+HCOO)- 114816 105343 612663 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 393563 379731 513421 399529 393083 400515 338862 411214 417429 446109 456929 453924 450358 452810 397450 467080 496348 472477 296709 271409 484424 489970 414020 496182 469041 485862 411495 489026 407964 496710 531849 317887 372192 377143 422069 411926 420863 426387 432800 475187 482744 447351 498448 512637 541283 520638 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 638103 580850 626976 618917 617825 595315 520261 624387 662111 690414 733277 735655 740921 741303 646311 750308 729758 739841 485857 430671 789049 802423 663871 801843 717812 757504 645727 717661 576542 724047 706709 495439 561898 557656 651729 614336 622928 612897 638128 694338 710594 675832 752947 765331 780044 766394 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 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0629 4.279 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0322 0.864 1149667 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- 188.046 15.819 6844 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 182.0435 2.241 69726 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2901 22.672 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 188.1403 13.586 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 346.2142 15.449 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.214 15.45 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3318 22.249 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.3323 22.246 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.5863 25.401 18631368 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- 330.2211 17.799 6238 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+HCOO)- 330.2174 17.736 6238 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3151 22.66 9547068 2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- 252.0846 1.816 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0694 0.864 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.0679 0.709 439268 2-ETHYLHEXANOIC ACID (CAS# 0); (M-H)- 144.1146 15.908 8697 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0629 3.366 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 150.0351 3.377 11427 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0478 1.724 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0583 3.58 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0275 2.215 643798 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 551.3957 22.812 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.3916 23.174 24779473 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 166.0619 7.893 873 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0572 3.845 9378 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0521 1.622 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 122.0368 4.992 101 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 138.0314 5.093 7420 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- 224.0789 1.091 11811 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0469 8.76 12122 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 211.0838 1.9 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0583 3.58 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0727 5.708 12292 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- 153.0107 0.687 109 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0726 1.852 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.0184 2.389 83939 4-COUMARATE (CAS# 501-98-4); (M-H)- 164.0461 7.012 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 189.0415 4.962 3845 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 122.0368 4.995 126 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.0313 4.135 135 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 152.0463 4.712 127 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.0628 4.685 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.0628 4.685 70 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0265 7.091 980 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- 218.9913 2.581 378 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0527 1.92 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 173.0473 4.984 10243 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.0998 3.058 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.089 4.531 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0882 4.528 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 117.0781 0.866 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 191.0601 4.072 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 220.0831 1.793 439280 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0433 1.204 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 100.0516 1.933 10953 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0727 5.708 385 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 427.0162 0.614 10238 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0583 3.58 196 ADPGLUCOSE (CAS# ); (M-H)- 589.0845 1.049 16500 ALDOSTERONE (CAS# 52-39-1); (M+HCOO)- 360.1904 12.859 5839 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0449 0.686 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0638 1.623 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 260.0314 0.84 123912 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0478 1.718 440873 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2219 22.857 5280934 ARABITOL (CAS# 7643-75-6); (M+CL)- 152.07 0.682 94154 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 152.0677 0.672 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3019 23.624 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2404 22.74 444899 ASPARTATE (CAS# 56-84-8); (M-H)- 133.0387 0.661 5960 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1042 10.773 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3326 24.138 8215 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 106.0424 4.712 240 BENZOATE (CAS# 65-85-0); (M-H)- 122.0368 4.995 243 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 240.1201 0.64 112072 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 342.1133 0.712 439186 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1185 0.697 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1186 0.707 439186 BIOTIN (CAS# 58-85-5); (M-H)- 244.0878 6.22 11966127 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.4996 23.204 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 643.4988 22.998 46891735 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 144.1146 10.099 379 CARNOSINE (CAS# 305-84-0); (M-H)- 226.1048 0.661 439224 CATECHOL (CAS# 120-80-9); (M-H)- 110.0369 2.491 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1185 0.697 294 CHOLATE (CAS# 81-25-4); (2M-H)- 408.2861 20.384 221493 CHOLATE (CAS# 81-25-4); (M+CL)- 408.2842 20.382 221493 CHOLATE (CAS# 81-25-4); (M-H)- 408.2871 20.382 221493 CINNAMIC ACID (CAS# 140-10-3); (M-H)- 148.052 11.59 444539 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2872 23.288 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0171 1.288 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2559 22.958 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1115 3.933 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1117 3.934 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0374 1.418 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0275 1.044 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.096 0.668 9750 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 346.2142 15.449 5753 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.214 15.45 5753 CORTISOL (CAS# 50-23-7); (M+CL)- 362.2115 14.133 5754 CORTISOL (CAS# 50-23-7); (M+HCOO)- 362.2087 13.904 5754 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)- 404.2184 16.071 5744 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1936 13.5 222786 CREATINE (CAS# 57-00-1); (M-H)- 131.0689 0.69 586 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0987 10.777 15091 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 222.0692 0.692 439258 CYTIDINE (CAS# 65-46-3); (M+CL)- 243.0875 0.774 6175 CYTIDINE (CAS# 65-46-3); (M-H)- 243.0852 0.665 6175 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0525 0.938 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- 179.0803 0.63 3034366 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 260.0314 0.84 5958 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.0518 0.718 65550 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0536 0.83 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0532 0.704 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- 179.0803 0.63 3034366 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0894 0.667 6262 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0646 0.66 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0646 0.66 90008 DECANOATE (CAS# 334-48-5); (M-H)- 172.1455 19.889 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0168 0.964 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 392.2914 21.627 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 392.2925 21.691 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2911 21.744 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 227.0913 0.992 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 227.0902 0.714 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.0744 1.631 13712 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0739 1.674 13712 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 228.0736 1.712 13712 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0368 2.065 650 DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- 268.144 18.731 448537 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2403 22.709 445580 DUMP (CAS# 964-26-1); (M-H)- 308.0396 0.99 65063 EDTA (CAS# 60-00-4); (M-H)- 292.0888 1.226 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2559 22.958 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.345 19.86 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3456 19.861 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3174 23.7 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.042 2.587 11756 FERULATE (CAS# 1135-24-6); (M-H)- 194.0576 8.035 445858 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0646 0.66 5984 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0644 0.653 5984 FUMARATE (CAS# 110-17-8); (M-H)- 116.0118 1.273 444972 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0408 0.68 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0368 2.065 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2219 22.852 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1412 8.537 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.141 8.537 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1419 8.538 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0393 0.882 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.059 0.938 10690 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0651 0.7 5793 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 180.064 0.707 5793 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0646 0.66 5793 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 260.0314 0.84 65533 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0408 0.68 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.0541 0.708 33032 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0699 0.666 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0423 2.065 743 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.031 1.623 79014 GLYCERATE (CAS# 473-81-4); (M-H)- 106.0276 0.701 439194 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.0141 0.956 2526 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 465.3069 18.898 10140 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3081 18.905 10140 GUANINE (CAS# 73-40-5); (M-H)- 151.0506 0.744 764 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 589.0845 1.049 451 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.061 0.828 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2554 23.041 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3955 25.743 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.058 4.815 464 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2944 22.892 5283820 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0375 1.318 790 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- 236.1062 13.018 10444113 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.0619 8.425 802 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 428.0112 0.556 6831 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 348.0503 1.094 8582 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.028 0.808 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0941 1.641 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0275 1.653 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1243 13.189 5281166 KYNURENINE (CAS# 343-65-7); (M-H)- 208.0833 2.227 161166 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1108 0.634 6322 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 196.0567 0.746 152304 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0593 0.715 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0591 0.83 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0695 0.638 6274 L-HISTIDINOL (CAS# 4836-52-6); (M-H)- 141.0889 0.709 165271 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0894 0.667 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0694 0.864 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.0677 0.709 25310 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 164.0671 0.994 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0854 3.661 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0444 5.376 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1185 0.697 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1155 0.714 440995 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1765 21.805 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0941 1.656 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 336.2297 20.598 5280492 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3646 24.813 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2403 22.758 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- 376.295 22.369 9903 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 376.294 22.528 9903 LYSINE (CAS# 56-87-1); (M-H)- 146.1044 0.617 5962 MALATE (CAS# 97-67-6); (M-H)- 134.0225 0.768 222656 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0121 0.831 444266 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1185 0.697 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1186 0.707 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0464 5.717 11914 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 260.0314 0.84 439198 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1185 0.697 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.1186 0.707 440658 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.0793 0.709 94214 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0794 0.681 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0272 1.403 487 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 148.0723 1.904 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0583 3.58 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2084 22.482 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1924 22.145 5281119 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.0912 0.705 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 221.0879 0.665 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.0912 0.705 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.0998 7.997 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0609 4.064 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.0541 0.768 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0578 1.478 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0469 0.824 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1043 7.18 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.0889 7.732 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.0912 0.705 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0429 0.928 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.106 0.696 439197 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 188.1166 0.621 92907 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 279.132 3.635 13998612 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.0541 0.708 4376 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 339.2766 22.696 6436908 NAPROXEN (CAS# 22204-53-1); (M-H)- 230.0934 15.34 156391 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3491 24.218 5281120 NICOTINATE (CAS# 59-67-6); (M-H)- 123.0319 1.049 938 NONANOATE (CAS# 112-05-0); (M-H)- 158.1296 18.414 8158 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0941 1.658 21236 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 185.0086 1.018 106 O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- 185.0096 1.044 68841 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2559 22.958 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 216.1713 17.082 79034 OROTATE (CAS# 65-86-1); (M-H)- 156.0159 0.896 967 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 132.0046 0.856 970 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1185 0.697 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.1186 0.707 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2403 22.878 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2246 22.614 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1092 3.272 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1101 3.274 6613 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 149.0507 1.618 5852 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 102.0673 2.067 7991 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0518 3.845 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0514 3.928 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0788 2.532 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.0463 5.376 997 PHTHALATE (CAS# 88-99-3); (M-H)- 166.0269 4.833 1017 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3001 23.274 10380830 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.0319 1.049 1018 PINITOL (CAS# 10284-63-6); (M+CL)- 194.0793 0.709 164619 PROPYNOATE (CAS# 471-25-0); (M-H)- 70.0048 0.86 10110 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 352.2238 16.942 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 352.2238 16.823 5280360 PURINE (CAS# 120-73-0); (M-H)- 120.0436 1.581 1044 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0169 0.66 1060 QUINATE (CAS# 77-95-2); (M-H)- 192.0643 0.699 6508 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 302.2447 22.1 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 302.2485 21.949 79050 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1658 0.707 439242 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 504.1706 0.672 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2101 22.324 444795 RIBITOL (CAS# 488-81-3); (M+CL)- 152.07 0.682 94154 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1394 7.658 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1386 7.667 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.0518 0.72 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.125 1.4 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0315 8.267 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.0548 6.261 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1199 12.992 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0432 0.641 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 257.1021 0.666 439285 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1026 0.833 439285 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.2189 0.712 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2716 23.208 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.0881 8.289 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0272 1.33 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1185 0.697 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.1186 0.707 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0157 0.662 1123 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M-H)- 483.2997 21.524 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- 483.299 21.507 439763 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.0592 0.769 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+CL)- 370.2382 16.664 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 370.2345 16.629 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 370.2343 16.824 5283137 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0899 2.782 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0897 2.779 5789 THYMIDINE (CAS# 50-89-5); (M-H)- 242.0896 2.78 5789 THYMINE (CAS# 65-71-4); (M-H)- 126.0419 1.803 1135 THYROXINE (CAS# 51-48-9); (M-H)- 776.6864 16.287 5819 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0171 1.195 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2559 22.958 5281127 TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- 452.4572 28.929 10471 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0316 1.351 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.0308 1.283 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.3485 24.444 17085 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 214.1919 22.195 12530 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 204.088 3.659 6305 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0894 3.661 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0735 1.365 6057 URACIL (CAS# 66-22-8); (M-H)- 112.0269 0.713 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 156.0159 0.995 6971263 URATE (CAS# 69-93-2); (M-H)- 168.0289 1.055 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.0692 1.373 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0687 1.376 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0699 1.376 6029 UROCANATE (CAS# 104-98-3); (M-H)- 138.0434 0.97 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2915 21.627 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2888 21.719 31401 VALINE (CAS# 72-18-4); (M-H)- 117.0781 0.925 6287 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0745 2.326 64959 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0536 0.938 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.1115 3.933 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1117 3.934 449093 METABOLITES_END #END