#METABOLOMICS WORKBENCH araskind_20170619_111206 DATATRACK_ID:991 STUDY_ID:ST000696 ANALYSIS_ID:AN001080 PROJECT_ID:PR000493 VERSION 1 CREATED_ON July 1, 2017, 4:28 pm #PROJECT PR:PROJECT_TITLE Brain-Immune system-Gut Interaction Studies PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Brain-Immune system-Gut Interaction in Chronic Mild Stress PR:INSTITUTE University of Virginia PR:DEPARTMENT Neuroscience PR:LABORATORY Kipnis Lab PR:LAST_NAME Kipnis PR:FIRST_NAME Jonathan PR:ADDRESS Charlottesville, VA PR:EMAIL kipnis@virginia.edu PR:PHONE 434-982-3858 #STUDY ST:STUDY_TITLE Brain-Immune system-Gut Interaction in Chronic Mild Stress (CMS +/- Lacto) ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Mice were devided into three groups (Naive untreated, Stressed untreated, ST:STUDY_SUMMARY Stressed + Lacto). The stressed groups were subjected to unpredictable chronic ST:STUDY_SUMMARY mild stress for seven weeks. Three weeks into the protocol, the +Lacto groups ST:STUDY_SUMMARY were administered probiotic Lactobacillus daily. 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 5 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0005237 S00016738 stress:N | treatment:None SUBJECT_SAMPLE_FACTORS SU0005238 S00016739 stress:N | treatment:None SUBJECT_SAMPLE_FACTORS SU0005239 S00016740 stress:N | treatment:None SUBJECT_SAMPLE_FACTORS SU0005240 S00016741 stress:N | treatment:None SUBJECT_SAMPLE_FACTORS SU0005241 S00016742 stress:N | treatment:None SUBJECT_SAMPLE_FACTORS SU0005242 S00016743 stress:Y | treatment:None SUBJECT_SAMPLE_FACTORS SU0005243 S00016744 stress:Y | treatment:None SUBJECT_SAMPLE_FACTORS SU0005244 S00016745 stress:Y | treatment:None SUBJECT_SAMPLE_FACTORS SU0005245 S00016746 stress:Y | treatment:None SUBJECT_SAMPLE_FACTORS SU0005246 S00016747 stress:Y | treatment:None SUBJECT_SAMPLE_FACTORS SU0005247 S00016748 stress:Y | treatment:+Lacto SUBJECT_SAMPLE_FACTORS SU0005248 S00016749 stress:Y | treatment:+Lacto SUBJECT_SAMPLE_FACTORS SU0005249 S00016750 stress:Y | treatment:+Lacto SUBJECT_SAMPLE_FACTORS SU0005250 S00016751 stress:Y | treatment:+Lacto SUBJECT_SAMPLE_FACTORS SU0005251 S00016752 stress:Y | treatment:+Lacto SUBJECT_SAMPLE_FACTORS SU9999996 S00017167 stress:POOLED | treatment:POOLED #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00016738 S00016739 S00016740 S00016741 S00016742 S00016743 S00016744 S00016745 S00016746 S00016747 S00016748 S00016749 S00016750 S00016751 S00016752 Factors stress:N | treatment:None stress:N | treatment:None stress:N | treatment:None stress:N | treatment:None stress:N | treatment:None stress:Y | treatment:None stress:Y | treatment:None stress:Y | treatment:None stress:Y | treatment:None stress:Y | treatment:None stress:Y | treatment:+Lacto stress:Y | treatment:+Lacto stress:Y | treatment:+Lacto stress:Y | treatment:+Lacto stress:Y | treatment:+Lacto (-)-COTININE (CAS# 486-56-6); (M+H)+ 400024 907065 819455 584847 1571799 360194 1198553 588006 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 9925 8834 10015 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 2570 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 13387 6215 10409 1378 2980 3476 1745 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 3187 8078 3508 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 3036 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 4566 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 32429 71814 65368 24654 4390 9412 6131 7127 11012 3498 49880 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 932440 789945 454891 518303 509913 1198943 949339 1104512 657314 367621 1569792 1105808 480871 570692 823334 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 84794 111355 314357 259273 279210 205161 189440 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 82989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 1223 15538 12210 10176 13390 9800 10442 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 259286 508318 421657 216014 286916 326721 245350 341146 421136 349197 332054 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 844553 1582319 1635503 272026 828097 408295 279290 424462 1001330 1624152 1619048 1422648 1337080 208357 599799 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 2333430 3792311 4052563 5315825 14100000 4511928 3413519 5500630 3928908 223813 13900000 3367225 3461237 4928650 4920060 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 18820 30833 34079 76175 54362 27650 20543 302932 100428 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 1421 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 8604 5755 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 19749 19776 19892 12896 14310 8078 17046 20332 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 847075 743406 821680 542735 1061649 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 1859 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 2967 54030 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 102686 96756 106677 127707 106556 66253 91510 98839 16615 99872 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 48192 107159 68879 93778 46011 95304 100425 116551 155859 84665 106695 84491 71145 143929 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+ 2604 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 6464 3776 5903 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 59854 93289 92833 65008 46777 80517 81397 122154 138903 114078 87908 71679 100425 97690 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 2782 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 91307 121384 113862 43372 188673 164259 147899 197768 137711 151754 96477 121472 196290 187138 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 91214 10278 49697 102399 53634 19593 78659 15404 27261 4378 48002 56790 6845 17770 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 12973 3565 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 216501 307623 41031 100346 14206 99645 295141 221447 147609 355255 71125 195186 40548 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 5214 19262 15524 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 8260 3131 1033 1076 1198 4623 14752 4516 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 1530 3'-CMP (CAS# 63-37-6); (M+H)+ 5182 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 5905 30245 12462 15452 30463 41303 40296 19307 13545 32991 16840 45482 27778 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 73549 41732 62759 63809 26284 70393 88646 86606 57181 60696 60313 35253 57435 52831 68512 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 8613 5645 17294 3180 11255 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 87391 52628 73875 178953 28669 83814 68537 59491 61616 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 2950 10232 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 18014 5644 35965 13402 1347 10871 7778 2799 5104 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 522024 807275 682826 777725 276347 953897 1009218 1038548 1112826 819101 980077 694946 762354 908371 914037 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 8030 10607 10366 19619 16831 15881 20984 14478 15183 9058 13125 18993 17316 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 21470 23736 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 6002 5979 3747 10694 4214 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 2782 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 91307 121384 113862 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 1115 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O] 4441 4279 5335 3048 3851 2865 5125 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 97965 122115 153198 194110 48234 324976 263632 255041 316712 187927 172161 88059 196266 312813 262344 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 22694 15457 13386 10696 12324 12937 18284 13429 7836 9004 9917 18006 11124 9318 15366 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 24764 44037 21315 21395 7629 26255 37774 45739 61968 105998 29306 26476 34940 50321 51021 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 3514 7290 15091 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 20105 24388 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 10449 1068 1578 7326 9993 3571 14581 4-COUMARATE (CAS# 501-98-4); (M+H)+ 2615 2094 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 4253 1126 1671 1594 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 63409 35597 104055 29788 19910 44667 60709 44195 48371 23296 30405 29412 26713 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 26133 9666 3542 26626 21777 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 1269 1244 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 2656 4390 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 26144 106430 42346 118891 126335 60858 122611 104051 69064 22506 73862 128681 20468 60904 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 21202 14309 30208 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 10820 6173 3426 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 4356 5972 4189 4058 2722 7127 3966 3711 2794 1289 5258 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 9032 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 34158 38867 17599 59283 46039 52917 59107 37956 37734 64633 43700 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 20894 27800 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 1269 1244 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 11763 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 941061 657356 3901441 938058 2629677 806890 730410 699189 815600 736392 798856 874222 756468 704205 871900 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 2799 4634 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 57121 68591 80895 86357 53737 26889 24157 30474 105569 22110 38470 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 1113 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 336822 424957 401878 246126 196518 323240 349585 150870 170037 183481 330833 392076 523247 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 163889 118508 147263 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 1569 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 73808 133739 149805 144912 69295 220615 151537 273117 238030 152718 168435 139314 94154 115069 132236 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O] 4415 4276 5579 3060 3851 2874 5082 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 97815 170788 153198 194110 58260 324976 263632 255041 316712 221881 239678 151323 196266 312813 262344 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 1672 4638 2160 6319 ABRINE (CAS# 526-31-8); (M+H)+ 1155 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2648 3383 7553 2893 4743 2896 ADENINE (CAS# 73-24-5); (M+H)+ 84240 80593 64810 55889 63781 72060 113095 64014 ADENOSINE (CAS# 58-61-7); (M+H)+ 847075 743406 821680 542735 1061649 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 3328 8631 6674 2616 5829 5404 3722 16468 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 906384 1252610 1316715 994479 309559 871941 772724 1013557 632869 1056624 1064568 1131445 1851702 88295 1183350 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 1635 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 2782 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 91307 121384 113862 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 AHBA (CAS# 76045-71-1); (M+H)+ 49883 ALANINE (CAS# 56-41-7); (M+H)+ 48993 26757 33353 25491 4801 16461 23512 23568 23946 16486 6920 22091 34194 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 28510 30192 28625 3335 20393 46212 14774 34148 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 42681 17836 48353 55326 8535 3769 48525 23161 14181 19964 36645 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 2950 10232 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 18014 5644 35965 13402 1347 10871 7778 2799 5104 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 1100 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 121471 61176 199743 247381 152714 33368 49093 69511 35295 81463 62584 61743 81013 105753 67095 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 10170 1490 4872 8017 8558 ARABINOSE (CAS# 147-81-9); (M+NA)+ 77963 28836 35654 6372 59987 8265 17886 77557 26660 26746 118414 65721 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 163634 416230 217258 424386 742775 682755 846814 407308 564250 225661 577595 495834 419446 ASPARAGINE (CAS# 70-47-3); (M+H)+ 1510 7290 15091 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 71637 65681 38006 51698 28269 49952 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 196940 333848 338880 373709 161488 556547 405490 467478 539287 457466 459457 290136 386511 534659 483176 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 7276215 11200000 11100000 11900000 5929488 16000000 12900000 14200000 15500000 14100000 14100000 9964529 12400000 16100000 13600000 BENZOATE (CAS# 65-85-0); (M+H)+ 3107 4107 4252 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 18741 8176 7549 34022 14562 36075 35043 8472 9111 7785 14991 22267 7987 8774 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 1084 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 11803 6231 10990 8568 4349 9668 BETAINE (CAS# 107-43-7); (M+H)+ 938917 657356 3902407 938078 2626482 806871 730410 826270 740717 736392 798856 874152 800051 704204 871921 BETAINE (CAS# 107-43-7); (M+NA)+ 635150 364034 347737 494690 858439 478858 440657 354321 463639 346027 454242 727755 327077 498345 623692 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 4952 55742 3326 112902 BILIVERDIN (CAS# 114-25-0); (M+H)+ 1484 BIOTIN (CAS# 58-85-5); (M+NA)+ 7354 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 530777 166125 183436 69537 1118830 57534 68221 173975 296518 877252 218982 284395 913016 14164 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 1024 BIURET (CAS# 108-19-0); (M+NA)+ 14188 10264 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 1392 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 2639 4482 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 1175 CAFFEINE (CAS# 58-08-2); (M+H)+ 1312 4719 8722 CAFFEINE (CAS# 58-08-2); (M+NA)+ 15244 8459 12995 14869 7973 10577 9892 21813 21512 CARNOSINE (CAS# 305-84-0); (M+H)+ 2082 3472 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 13126 6340 8194 8702 8998 5520 12702 10172 5123 10990 6144 4349 10510 CHOLATE (CAS# 81-25-4); (2M+H)+ 14721 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 3932 CHOLATE (CAS# 81-25-4); (2M+NA)+ 158405 7508 5865 11264 CHOLATE (CAS# 81-25-4); (M+NA)+ 32511 12839 226627 74521 2211681 120374 376866 103408 370754 507784 251971 65546 31025 84825 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 72449 133778 149805 144912 69357 220615 151537 273117 238030 152696 168166 139397 94154 115064 132236 CHOLINE (CAS# 62-49-7); M+ 24328 26686 72393 67908 77848 57587 48393 78801 48275 52793 51174 39934 75852 34448 42164 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 5575 8481 9499 9761 9349 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 2986 1858 3449 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 7484 26108 3688 14332 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 4374901 8262056 7876360 7739488 4461384 8703114 8235955 8494788 9806647 8256120 7988330 6391863 7025971 7922468 8137483 CITRAMALATE (CAS# 2306-22-1); (2M+NA)+ 5105 2478 CITRATE (CAS# 77-92-9); (M+NA)+ 295604 290362 327922 298120 152114 303460 182495 314487 363117 327010 345858 243127 229102 298181 290531 CITRULLINE (CAS# 372-75-8); (M+NA)+ 22337 8913 11158 16288 19104 12301 14563 9775 CMP (CAS# 63-37-6); (M+H)+ 5182 1105 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 15538 14774 10176 13390 9800 10442 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 259286 508318 421657 216014 286916 326721 245350 341146 421136 349197 332004 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 44992 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 12351 31567 21172 32257 36658 54592 37844 23855 27136 44056 CORTISONE (CAS# 53-06-5); (M+NA)+ 19127 CREATINE (CAS# 57-00-1); (M+H)+ 716806 268539 768980 766301 784442 940961 716769 853919 277572 263554 325534 809177 597174 224254 258955 CREATININE (CAS# 60-27-5); (M+H)+ 14690 4772 6486 CREATININE (CAS# 60-27-5); (M+NA)+ 78358 60431 72350 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1010 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 9241 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 25976 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 1369 CYSTINE (CAS# 56-89-3); (M+H)+ 1078 CYSTINE (CAS# 56-89-3); (M+NA)+ 25712 CYTIDINE (CAS# 65-46-3); (2M+H)+ 5796 2138 1518 1993 1544 2484 4687 3014 1977 2530 1321 5291 CYTIDINE (CAS# 65-46-3); (M+H)+ 27757 22642 35272 26816 13161 CYTOSINE (CAS# 71-30-7); (M+H)+ 15181 5353 4150 7074 6867 3508 4385 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 42756 77963 28836 35654 6372 59987 8569 19670 77557 28648 29203 118414 65721 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 3443 3345 2345 2436 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1100 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 6372 9172 19670 29203 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 17547 7351 23414 10861 20936 14171 13251 13060 12882 14006 13317 10571 13378 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 13126 6340 9199 4596 12702 2816 10990 3492 4349 5411 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 71335 67210 38853 113346 145220 490471 DECANOATE (CAS# 334-48-5); (2M+NA)+ 19982 24912 7410 15195 15308 18476 28563 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 55823 26079 31948 31028 30651 51794 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 3231 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 29535 25888 20527 19853 19702 18322 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 140891 166704 23339 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 33973 11906 6552 11667 8103 8439 1994 8698 5748 7200 10623 9948 7280 14504 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 20473 14039 10800 12432 8224 9063 18156 13785 12872 DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+ 8084 12066 18582 15167 13497 10668 15370 14704 6373 2655 10105 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 207006 221529 214744 343539 260183 199460 166138 171507 276341 247695 170822 206192 131164 56351 203766 DGMP (CAS# 902-04-5); (M+H)+ 120035 224115 206276 148618 44300 143166 116277 194774 92799 188182 142627 188987 340187 19621 261101 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 1347 31290 24485 116090 5956 47118 81627 16008 22962 21494 50494 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 9948 DUMP (CAS# 964-26-1); (M+H)+ 22273 18075 17773 23360 413292 13282 16657 16105 17677 16465 DUMP (CAS# 964-26-1); (M+NA)+ 5193 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 23307 54473 54431 23456 6433 15289 6966 7291 25431 21426 48369 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 43061 34441 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 4953 9887 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 15126 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 18522 13335 23672 22709 36826 45958 14941 24420 22634 18458 44205 FERULATE (CAS# 1135-24-6); (M+H)+ 1612 4703 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 3546471 5274738 4082317 4850666 2711393 4533625 4913316 4537757 6692044 1858917 5371977 4996266 3311031 5630081 6104353 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 2845 1469 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 1622 4077 1206 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 121471 61176 199743 247381 152714 33368 49093 69511 35295 81463 62584 61743 81013 105753 67095 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 1158 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 163973 159223 144222 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 63492 9614 64585 66886 70414 36067 69212 76261 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 13126 6340 9199 8998 12702 6231 10990 8568 4349 10510 GLUCOSE (CAS# 50-99-7); (M+NA)+ 3534991 5031183 3911072 4518936 2660731 4331829 4913316 4402554 6692044 3418373 5192826 4996266 3130264 5630081 6074791 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 31046 62030 35322 52125 85587 32383 22124 23887 61717 58729 30030 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 66223 35766 30066 49091 34122 43078 47170 20864 38726 46104 41253 29231 36433 GLUTARATE (CAS# 110-94-1); (M+NA)+ 51305 34373 23741 48345 36497 18124 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 129043 107720 156056 129281 49322 90865 54309 204360 159706 192562 106760 97431 360354 81436 170272 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 632578 492971 534383 506099 238575 346969 397684 717403 584554 702943 418954 483263 1414908 354683 587122 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 10232 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 18014 35965 1347 10871 7778 5104 GLYCINE (CAS# 56-40-6); (M+H)+ 2393 4543 6426 24965 20988 5407 24797 21623 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 18272 1939 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 34265 358126 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 7813 GUANINE (CAS# 73-40-5); (M+H)+ 143456 63640 91859 93541 97001 91622 75010 112816 60633 88412 77242 74749 97069 52455 99580 GUANOSINE (CAS# 118-00-3); (M+H)+ 9859 6763 37343 35645 21434 46859 32941 15949 119140 GUANOSINE (CAS# 118-00-3); (M+NA)+ 1313 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 62896 64344 79586 73558 26684 66050 43044 78620 69814 80663 66720 51780 97082 19501 63215 HIPPURATE (CAS# 495-69-2); (M+H)+ 2348846 3538066 3099484 3534722 1234083 4356987 4546350 4602746 5033794 3537475 4424033 3123131 3454064 3939390 3950071 HIPPURATE (CAS# 495-69-2); (M+NA)+ 10800000 15700000 13500000 14900000 6109574 18100000 18700000 19100000 20000000 15700000 18100000 13900000 15000000 16800000 16500000 HISTAMINE (CAS# 51-45-6); (M+H)+ 2123 1583 1683 3109 2793 1838 2356 2138 2545 1222 1487 1216 3317 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 46266 79768 52089 64266 33325 94047 76054 106891 110197 88220 74766 60078 72658 136919 57746 HOMOSERINE (CAS# 672-15-1); (M+H)+ 1165 1338 2123 2047 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 1497 1395 1534 HOMOVANILLATE (CAS# 306-08-1); (M+NA)+ 8021 9686 9329 19632 12217 20040 15356 16071 21589 16521 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 723699 193937 609170 230745 640932 642667 1266215 1332312 566552 828327 379463 1014703 858693 750648 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 161647 422797 221501 39564 426710 746415 642158 877265 409324 569552 225661 578122 497173 419788 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 10513 58762 76311 156995 23211 36050 37441 65936 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 16008 INDOLE (CAS# 120-72-9); (2M+NA)+ 5575 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 1322056 278457 45044 6366 2885031 410271 2698088 86098 377892 1974370 4866081 1204595 3933153 1771790 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 5262 7753 5315 6653 3453 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 5504 18224 21606 22776 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 2923 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 5111 4494 4866 INOSINE (CAS# 58-63-9); (M+H)+ 801795 INOSINE (CAS# 58-63-9); (M+NA)+ 232468 132380 320744 168624 50139 441318 1071627 423804 564821 177705 279869 1105706 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 6184113 20000000 28600000 19000000 4424940 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 248940 140741 290865 427079 93046 618355 587398 433130 716769 185733 620288 212137 167542 183013 ITACONATE (CAS# 97-65-4); (M+H)+[-H2O] 2933 5081 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 96526 244830 236287 235181 107137 427275 313671 163455 292579 243362 267654 210232 254762 232994 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 659839 1550887 1662753 1555940 690995 1858347 1718716 1659486 2125642 1913793 1835923 1189474 1384342 1678625 1197360 KYNURENINE (CAS# 343-65-7); (M+H)+ 153662 136825 250471 144375 103095 170275 161644 234913 220792 133313 177258 107083 117864 132345 152929 KYNURENINE (CAS# 343-65-7); (M+NA)+ 9734 3771 5769 8178 2918 3024 7367 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 1165 1264 1338 2123 2047 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 6215 5836 2980 3476 1745 L-ARGININE (CAS# 74-79-3); (M+NA)+ 40649 36745 39880 38985 46075 45179 33072 32228 40319 42494 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 15825 17110 8030 12309 L-CARNITINE (CAS# 541-15-1); (M+H)+ 1575495 1434404 2084322 1814173 1686435 2792903 2019721 2102500 1379632 1056691 1140103 1682115 993569 1218595 2696783 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 59973 41785 28006 20480 2469 5581 3792 31349 5459 5268 3540 6678 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 9851 4704 3323 3731 5992 3579 3366 4217 4462 4462 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 17547 8689 23414 10861 20936 14171 13251 13060 12882 14006 13317 10571 13378 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 523146 1026220 986423 957601 576070 1165857 1082578 1032268 1287309 1070062 1085865 812116 806458 1011095 1047906 LACTOSE (CAS# 63-42-3); (M+NA)+ 13126 6340 9199 8702 7362 6553 12702 7576 6231 8353 4395 4349 8683 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 3234 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 5786 26701 17693 14886 6748 18462 28845 23840 47137 49404 31414 20033 10054 28874 22833 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 32572 20875 19350 LEUCINE (CAS# 328-39-2); (M+H)+ 13100000 20000000 28700000 19000000 10800000 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 LEUCINE (CAS# 328-39-2); (M+NA)+ 248940 140741 290865 427079 218218 618355 587398 632301 716769 340364 620288 212137 361610 379309 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 3782 8081 26624 5125 45438 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 4184 27060 1052 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 32167 33037 32071 52205 11456 28896 71205 18690 22862 59015 65175 18487 10251 10517 29407 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 1792 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 9878 7778 8670 7952 21112 2222 5305 8249 7245 7886 8648 29680 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 1688 3324 4213 10257 2053 8683 4563 7445 6515 5548 1193 4852 10129 5257 LYSINE (CAS# 56-87-1); (M+H)+ 104372 75326 105220 72066 93914 61598 59911 69657 57958 87817 60876 66829 60153 LYSINE (CAS# 56-87-1); (M+NA)+ 15890 12666 14881 2530 11493 14710 10784 5285 11507 3291 13943 9288 9353 4997 14234 MALATE (CAS# 636-61-3); (M+NA)+ 55823 35509 39893 41542 28030 30012 30651 46134 MALEIC ACID (CAS# 110-16-7); (M+H)+ 23018 MALTOSE (CAS# 69-79-4); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 10877 6231 10990 8568 4349 10510 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1100 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 9979 6231 8372 5891 4349 9426 METHIONINE (CAS# 63-68-3); (M+H)+ 2946956 1694630 2555948 2255303 2053951 2559043 1810717 2888466 1871296 2011760 2183100 1695963 2467573 1555896 2429749 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 1152982 303482 313380 281273 1514470 345531 301583 278071 1657732 1456154 293213 255293 281755 285431 275655 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 50517 50418 69265 41460 43645 88412 99137 113451 47356 62540 88526 35732 61372 85907 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 72921 120958 140218 106693 103514 95060 88796 99620 140836 76324 39936 68672 84754 53442 298296 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 25779 21014 27996 42957 38973 36824 46103 28672 34563 25792 17271 32719 43569 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 15486 11851 93463 136876 79456 68889 92407 44939 54961 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 161645 47869 74926 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 91307 121384 112638 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 3534991 4472350 4082317 4518936 3276598 3595315 4913316 4384754 6692044 1858917 5036248 4709758 3141065 5630081 5898449 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 1042 7975 2374 4057 2827 3714 5447 3154 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 2490 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 12212 18249 23321 22233 8901 22076 18259 24643 34353 21229 22402 13684 13861 22621 20030 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 5321 17189 14301 19582 18071 1557 13276 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 49875 27557 37302 31928 13904 30848 25341 50295 34269 17148 34405 23586 37096 23710 26166 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 13854 10710 12853 10921 3110 16848 11395 16855 13234 10443 10855 7020 8378 6426 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 4905 3997 5226 5048 1720 4501 3871 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 74846 74348 22322 78157 67390 64644 65571 39934 45410 74533 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 31046 62030 35322 52125 85587 34044 22124 23887 61717 58729 30030 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 14902 2999 10989 4664 15564 15590 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 85292 52453 84023 47016 86028 54453 82799 71954 53387 65608 71085 67713 87612 83677 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 3662 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 14252 14469 18112 14296 10231 14313 24183 15625 21263 8032 17093 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 41883 31749 83553 31608 9881 48198 63790 45002 48203 30085 56074 21917 25587 42012 43673 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 269326 227367 571016 235343 61203 329113 457655 324347 325877 215192 46017 152108 181844 290678 286431 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 32174 23749 52798 33458 55614 47029 25997 46908 34524 41265 40643 26427 49633 28564 30945 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 5973 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 27692 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 31868 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 43623 4097 12657 23585 18191 17334 21028 25728 16460 29310 16076 16612 14584 25905 8491 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 14337 13522 18864 5458 26052 18176 35356 14464 12586 10099 9272 16758 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 23135 19400 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 10079 5582 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 206750 38102 37581 111996 116010 152890 62038 145882 25929 31896 52676 90425 138716 20708 41527 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 2433 1169 2722 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 476136 606285 653563 319242 588430 590387 866270 745088 647666 594349 964902 928519 NICOTINATE (CAS# 59-67-6); (M+H)+ 14275 7650 6406 8437 3694 7687 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 1376 NONANOATE (CAS# 112-05-0); (M+NA)+ 4633 14906 NORADRENALINE (CAS# 51-41-2); (M+H)+ 1294 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 3002 NORLEUCINE (CAS# 327-57-1); (M+H)+ 13100000 20000000 28800000 19000000 10800000 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 11500000 13200000 18300000 13600000 15200000 17700000 17200000 19400000 17800000 14500000 16800000 11200000 16100000 14400000 16100000 NORVALINE (CAS# 6600-40-4); (M+H)+ 4066898 2312381 3813284 1914638 3161590 2101873 2606800 2563493 2895934 2167647 2791210 1456826 2067220 2588297 3173523 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 1101970 2047659 1182765 1734416 1173688 1309424 1642932 1384862 1043001 1333601 812912 1359116 1224180 1398119 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 1253714 1911336 4693726 1084979 1237639 2103836 2810506 3649318 4432756 3691965 2476305 1516151 1331797 2259144 2960240 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 4996 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 291020 159349 175795 190268 269996 99245 158240 134862 161230 161728 248279 164864 145212 203143 492328 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 60094 47235 31702 73842 72471 42115 48476 60116 68829 62896 41938 46063 77325 19770 70258 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 632578 492971 534383 506099 238575 346969 397684 717403 584554 702943 418954 483263 1414925 354683 587122 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 129043 107720 156056 129281 49322 90865 54309 204360 159706 192562 106760 97431 360354 81436 170272 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 13126 6340 9199 8702 8998 5724 12702 11803 6231 10990 5955 4349 9006 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 37281 109205 153325 108993 46030 126885 101351 216877 252279 189168 138433 117956 82485 110107 116152 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 42886 120065 167789 111276 49025 130972 111027 227874 269414 220188 159648 132537 81341 125919 128314 PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O] 5454 9559 8998 8578 4260 13320 9216 14691 15601 11664 12583 8903 10308 14395 16450 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 231572 316558 365414 337998 194962 460699 408412 479396 419869 379002 352139 234992 274203 345309 346633 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 290711 421552 520054 449445 235560 651555 505809 644781 597724 538192 469132 309515 368470 407397 388980 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 248886 232487 208062 188460 225664 210361 250756 234395 267697 218219 155734 246980 226656 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 26133 9666 2245 26626 21777 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 26133 9666 3542 26626 21777 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 11500000 13200000 18300000 13600000 15200000 17700000 17200000 19400000 17800000 14500000 16800000 11200000 16100000 14400000 16100000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 316578 584087 393058 488109 551468 523904 605211 553348 452605 531532 455673 435250 556817 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 1420 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 14275 7650 6406 10671 3694 7687 PINITOL (CAS# 10284-63-6); (M+NA)+ 1152982 303482 312969 281273 1515384 344436 301583 277833 1657732 1456154 293213 256861 281755 284351 275655 PIPECOLATE (CAS# 535-75-1); (M+H)+ 38585 22807 34325 398429 23314 30816 20345 24280 22401 362010 28412 21715 22555 26777 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 6047 9523 10795 7329 2239 24565 6961 24499 8042 8074 2935 7802 8750 6261 6681 PROGESTERONE (CAS# 57-83-0); (M+H)+ 3025 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 22714 13635 2314 PROLINE (CAS# 147-85-3); (M+H)+ 559148 63385 499581 313220 582116 297596 122123 10042 95270 69318 108582 7822 361353 61640 11438 PROLINE (CAS# 147-85-3); (M+NA)+ 90591 76270 48487 31587 41831 81287 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 60568 31942 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 26731 18948 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 3714 2305 4261 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 12345 21477 16956 14621 7029 28248 23780 19662 14118 16977 20708 9477 15998 17554 13408 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 43751 58217 50827 34632 26066 72404 57449 49062 40199 53833 51900 36210 45819 56936 26401 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 9216 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 4371 1727 2332 2176 3592 3681 3539 2989 1679 2327 1806 3150 RETINOATE (CAS# 302-79-4); (M+H)+ 1314 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 6466 3938 6440 2783 3760 RIBOSE (CAS# 50-69-1); (M+K)+ 1363 RIBOSE (CAS# 50-69-1); (M+NA)+ 40483 77963 28836 35654 6372 59987 8304 19670 77557 26683 26750 118414 65721 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 2987 4155 7928 6289 8966 1719 3409 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 17703 26534 36795 31736 7096 24932 52731 39401 40583 23305 16524 46088 22148 41266 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 9578 14134 13874 6788 12512 8710 15660 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 2757 3632 4827 2380 SARCOSINE (CAS# 107-97-1); (M+H)+ 18741 5708 7549 34022 14562 36075 35043 8472 9111 7785 14991 22267 7987 8774 SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O] 6798 14166 17990 14918 5840 25876 18524 18984 31069 21090 18343 9984 17172 22511 20684 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 362266 630004 586167 136769 79787 267057 249825 332088 307196 334676 295896 181448 291151 229684 801516 SERINE (CAS# 56-45-1); (M+H)+ 9662 5620 8076 7099 5229 6403 10015 6650 5982 7509 8624 3220 8465 SEROTONIN (CAS# 50-67-9); (M+H)+ 400024 907065 819455 584847 1571799 360194 1198553 588006 SEROTONIN (CAS# 50-67-9); (M+NA)+ 7335 24319 14869 15168 31867 6172 23579 22733 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 4455 1281 2405 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 184562 80858 26099 76144 102080 38765 44429 49686 34389 39221 46600 113348 70135 58912 66823 SPERMIDINE (CAS# 124-20-9); (M+H)+ 79452 49815 155114 92278 42987 28831 20558 58986 42098 104289 51298 50540 155270 27928 23372 SPHINGANINE (CAS# 764-22-7); (M+H)+ 4380 3703 11562 1057 6419 2180 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 29879 10836 SQUALENE (CAS# 111-02-4); (M+K)+ 2363 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 3524 2102 2322 2683 3763 3649 2916 3731 1929 2342 1869 2370 1151 2888 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 15909 36587 20462 54543 24301 36111 29729 20213 21945 14424 21597 29928 24533 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 331786 539149 494793 627846 228251 1056065 765163 761055 933504 721821 765455 465964 641218 932377 683352 SUCROSE (CAS# 57-50-1); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 11803 6231 10990 8568 4349 10510 TAURINE (CAS# 107-35-7); (M+H)+ 17792 TAURINE (CAS# 107-35-7); (M+NA)+ 28256 20633 35757 30284 24920 37890 24037 40970 29449 23626 24936 9242 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 12723 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 5247 4546 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 48578 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 464792 51131 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 7241 39760 24698 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 12775 34302 10906 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 54434 173112 133662 81202 149548 144900 61564 117411 26789 224356 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 260700 215515 106529 198866 182017 205311 205029 202701 232070 216625 263077 216741 153121 233607 214284 THIAMIN (CAS# 59-43-8); M+ 2087 1871 1476 2088 1247 4072 1467 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 13387 10947 6215 10409 5836 2980 3476 1745 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 108525 138883 124690 84152 99065 98395 THYMIDINE (CAS# 50-89-5); (M+NA)+ 263947 277993 307326 474535 265275 338697 254732 278167 427385 487729 412016 311308 205946 273047 378346 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 4342 1655 THYROXINE (CAS# 51-48-9); (M+H)+ 4590 2493 4917 4940 2229 1505 6422 3794 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 1269 1244 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 5460 5600 3415 7226 2472 2985 4346 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 166473 416230 217258 424386 742775 697161 923078 407308 590515 225661 577595 495834 419446 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 1469 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 3799 1560 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 4259240 5809095 7615050 5429294 5188724 6299111 6414920 7963327 8773010 6133354 6721535 4544724 5007572 6602989 8333119 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 339644 448069 545680 394561 383071 461699 481156 608720 635441 470569 495028 356301 379424 492922 764094 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 12225 28206 7368 1727 9271 33929 TYROSINE (CAS# 60-18-4); (M+H)+ 7468918 4127188 7196538 6014662 7362017 6395372 4791178 7836391 5843688 5594865 5962970 4074781 5039532 4541451 6791940 TYROSINE (CAS# 60-18-4); (M+NA)+ 185619 222283 353507 372497 368445 354068 209892 460867 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1046 1255 1766 1424 2087 2023 1258 URATE (CAS# 69-93-2); (M+H)+ 706215 402290 143991 139672 436828 420882 1009797 332001 337963 444669 592287 527342 32932 657848 488437 URATE (CAS# 69-93-2); (M+NA)+ 1072 6487 2904 URIDINE (CAS# 58-96-8); (M+H)+ 6861 21380 15331 5709 28875 15983 50399 31320 28500 23028 38069 29463 URIDINE (CAS# 58-96-8); (M+NA)+ 99675 164915 184009 167611 83997 183729 220320 185603 404371 291602 273719 161864 107713 263496 227627 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 2492 2010 3972 1717 2699 UROCANATE (CAS# 104-98-3); (M+H)+ 36927 60064 URSODIOL (CAS# 128-13-2); (M+NA)+ 140891 166704 23339 VALINE (CAS# 72-18-4); (M+H)+ 4066898 2308218 3813284 1911429 3233541 2101873 2606800 2568803 2728385 2167647 2791210 1456826 2067112 2588297 3173523 VALINE (CAS# 72-18-4); (M+NA)+ 49558 160382 89807 249528 858339 58822 61804 56736 341461 41686 454242 25600 52150 498345 49311 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 3037 1372 1712 11085 2487 1823 1183 1236 XANTHINE (CAS# 69-89-6); (M+H)+ 612555 629976 1029180 2888 1280 1075 2323 713619 XANTHOSINE (CAS# 146-80-5); (M+H)+ 29363 24926 23258 28412 3570 27276 57709 27870 49733 25835 39185 25279 25207 28755 38053 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 39598 36877 43240 55628 88792 85587 4903 67083 10823 49168 97975 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 53821 87096 115028 79209 10095 57466 113801 82698 98915 37554 153669 48134 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 4374901 8262056 7876360 7739488 4461384 8703114 8235955 8494788 9806647 8256120 7988330 6391863 7025971 7922468 8137483 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (-)-COTININE (CAS# 486-56-6); (M+H)+ 176.0964 1.849 854019 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 179.093 1.3 7157331 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.0231 1.014 339 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0468 0.976 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1113 3.038 27476 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0491 2.291 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 356.2916 22.734 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2893 22.883 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2932 22.728 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1424 13.211 6991989 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 330.2184 17.005 6166 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 346.2124 15.471 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.2127 15.474 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3318 22.283 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3343 22.286 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5969 25.741 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3216 22.407 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3137 22.514 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3132 22.444 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0965 1.803 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0866 2.104 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0883 2.057 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0679 0.719 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 118.0638 3.529 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+ 150.0344 3.138 11427 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 150.0364 3.37 11427 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0478 1.774 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 146.0571 3.732 12046 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0587 3.568 12046 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0689 0.728 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3905 23.107 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3994 23.061 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6905 27.958 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 402.3496 22.872 65094 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3507 22.61 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0513 0.975 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 182.0564 3.945 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0584 3.837 9378 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0381 1.145 439774 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.109 0.701 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0521 1.285 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0528 1.657 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.0373 4.84 101 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 124.0518 5.742 102 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 90.0323 0.991 68152 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0858 2.035 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 146.0571 3.732 12284 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0587 3.568 12284 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 149.0707 0.761 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O] 160.0722 5.743 12292 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0738 5.603 12292 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 125.0947 0.548 69520 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 166.0489 2.306 70639 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.0542 0.908 111 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0739 1.836 18189 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0471 2.755 978 4-COUMARATE (CAS# 501-98-4); (M+H)+ 164.0475 7 637542 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 164.0473 6.993 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0435 4.965 3845 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0636 3.949 62348 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0595 0.654 440015 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 122.0376 5.002 126 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0631 4.693 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0535 1.955 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.0541 1.981 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0529 1.909 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0472 5.02 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.092 4.544 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0914 4.54 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0571 0.652 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0576 0.718 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.706 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0594 4.322 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0843 1.805 439280 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 125.0599 0.97 65040 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0432 1.159 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0433 1.2 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0515 2.083 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3552 24.631 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O] 160.0724 5.743 385 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0734 5.74 385 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 169.0743 2.024 4624 ABRINE (CAS# 526-31-8); (M+H)+ 218.1034 3.573 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0634 3.001 1983 ADENINE (CAS# 73-24-5); (M+H)+ 135.0538 0.955 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0965 1.803 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 347.0613 0.964 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0638 0.925 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 427.0186 0.964 10238 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 146.0571 3.732 196 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0587 3.568 196 AHBA (CAS# 76045-71-1); (M+H)+ 153.0412 1.446 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0481 1.018 5950 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 360.1916 12.581 5839 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 158.0429 0.72 439714 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0626 1.285 439507 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0633 1.657 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 260.0316 0.826 123912 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2225 22.781 5280934 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 137.0474 4.981 227 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0542 0.926 66308 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0312 1.133 54670067 ASPARAGINE (CAS# 70-47-3); (M+H)+ 132.0542 0.806 6267 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0532 0.911 6267 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1049 10.797 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1052 10.801 2266 BENZOATE (CAS# 65-85-0); (M+H)+ 122.0376 4.919 243 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.048 0.707 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 240.1223 0.642 112072 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1161 0.714 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.7 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0788 0.681 247 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 584.2662 11.539 5280352 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2489 18.681 5280353 BIOTIN (CAS# 58-85-5); (M+NA)+ 244.0883 6.308 11966127 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2773 23.123 8343 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 498.1093 1.047 90657696 BIURET (CAS# 108-19-0); (M+NA)+ 103.038 1.009 7913 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 189.1002 9.344 85082 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.4994 23.337 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.4973 23.509 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0807 5.964 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0807 5.758 2519 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1084 0.621 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1195 0.714 294 CHOLATE (CAS# 81-25-4); (2M+H)+ 408.2876 20.405 221493 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 408.2856 20.405 221493 CHOLATE (CAS# 81-25-4); (2M+NA)+ 408.2868 20.398 221493 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2883 20.403 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3552 24.631 5997 CHOLINE (CAS# 62-49-7); M+ 104.1075 0.667 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0675 0.901 1014 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 183.0656 0.755 1014 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 148.0528 11.586 444539 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1124 3.944 688597 CITRAMALATE (CAS# 2306-22-1); (2M+NA)+ 148.0373 1.199 441696 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0275 1.039 311 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0973 0.667 9750 CMP (CAS# 63-37-6); (M+H)+ 323.0513 1.003 6131 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 346.2124 15.473 5753 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.2127 15.474 5753 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 404.2162 15.797 5744 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 404.2202 15.74 5744 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.1917 13.441 222786 CREATINE (CAS# 57-00-1); (M+H)+ 131.0695 0.7 586 CREATININE (CAS# 60-27-5); (M+H)+ 113.0584 0.722 588 CREATININE (CAS# 60-27-5); (M+NA)+ 113.0594 0.69 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.0617 0.702 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0633 0.692 71309782 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 84.0581 3.414 8452 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0671 0.715 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0242 0.725 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0216 0.698 6857538 CYTIDINE (CAS# 65-46-3); (2M+H)+ 243.0847 0.886 6175 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0856 0.893 6175 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0438 0.741 597 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.0533 0.899 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 179.0781 0.718 3034366 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 260.0316 0.826 5958 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.0537 0.837 65550 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0893 0.553 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0645 0.714 90008 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1109 5.131 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1462 22.835 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 174.0154 0.829 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 392.2888 21.726 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 392.2962 21.289 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2923 21.677 222528 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 227.0895 0.98 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 227.0914 0.985 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+ 227.0926 0.863 13711 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 228.0755 1.659 13712 DGMP (CAS# 902-04-5); (M+H)+ 347.0642 1.305 6994968 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 218.1151 5.58 90495 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 105.079 0.749 8113 DUMP (CAS# 964-26-1); (M+H)+ 308.042 1.051 65063 DUMP (CAS# 964-26-1); (M+NA)+ 308.0431 1.132 65063 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2567 22.844 637517 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 183.0877 0.672 5816 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.0882 0.813 5816 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 338.3205 23.632 5281116 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0591 0.873 222285 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0565 8.182 445858 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0635 0.657 5984 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.0441 0.832 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0374 2.065 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2225 22.781 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 346.1386 8.614 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.145 8.557 6466 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0649 0.683 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0645 0.714 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0634 0.663 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0533 0.662 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0691 0.643 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.0435 2.065 743 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1518 1.364 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1545 1.371 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 90.0309 1.293 79014 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0317 1.658 79014 GLYCINE (CAS# 56-40-6); (M+H)+ 75.0322 0.806 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3144 20.388 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3088 18.839 10140 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 198.0897 7.743 3516 GUANINE (CAS# 73-40-5); (M+H)+ 151.0494 1.009 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0929 1.845 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0907 1.82 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0592 0.991 6804 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.0586 4.84 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0585 4.841 464 HISTAMINE (CAS# 51-45-6); (M+H)+ 111.0792 0.553 774 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0408 2.192 780 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0591 0.711 12647 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0592 0.654 12647 HOMOVANILLATE (CAS# 306-08-1); (M+NA)+ 182.0562 5.736 1738 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0391 1.131 790 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0388 1.131 790 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1029 12.969 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1054 13.076 10444113 INDOLE (CAS# 120-72-9); (2M+NA)+ 117.0585 6.53 798 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0689 1.85 800 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0637 8.451 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0645 8.459 802 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 161.083 8.571 10685 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 203.0591 10.628 803 INOSINE (CAS# 58-63-9); (M+H)+ 268.0824 1.825 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0814 1.821 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.095 1.621 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0952 1.58 6306 ITACONATE (CAS# 97-65-4); (M+H)+[-H2O] 130.0269 1.835 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1245 13.214 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1262 13.211 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.085 2.193 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0853 2.181 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0591 0.74 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0573 0.906 99289 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1103 0.627 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1058 0.679 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.1051 0.667 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0691 0.758 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0705 0.641 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0893 0.553 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.085 3.66 16217285 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1195 0.714 440995 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 208.0504 0.937 102950 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2715 17.99 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.2715 17.991 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.095 1.629 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0952 1.606 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.229 20.736 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2284 20.897 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2302 20.857 5280492 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 205.0599 10.481 863 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2968 22.433 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.2215 14.935 3955 LYSINE (CAS# 56-87-1); (M+H)+ 146.1057 0.553 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1054 0.566 5962 MALATE (CAS# 636-61-3); (M+NA)+ 134.0227 0.834 222656 MALEIC ACID (CAS# 110-16-7); (M+H)+ 116.012 0.941 444266 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1161 0.714 439186 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 260.0316 0.826 439198 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1164 0.714 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0514 1.014 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.078 0.764 94214 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0801 11.738 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1411 16.014 5281929 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 118.0267 1.311 487 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0732 1.73 439230 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 148.0739 1.631 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0587 3.568 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0634 0.657 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0841 0.651 64969 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 169.0856 0.641 64969 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.0996 8.008 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1026 8.009 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0641 1.311 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0615 4.095 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0603 3.991 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0617 4.095 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.054 0.761 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0595 1.326 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0589 1.445 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0474 0.673 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0491 0.994 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1049 7.226 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1055 7.209 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0907 7.775 74839 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 117.0427 0.802 1097 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0416 0.933 1097 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1146 0.817 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.099 7.98 13017 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0685 2.026 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0677 1.938 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.07 2.012 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0469 0.704 5570 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 339.2764 22.594 6436908 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0478 1.143 936 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0312 0.985 938 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 744.0645 1.611 52942300 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1294 13.267 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0753 0.651 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0728 0.75 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.095 1.629 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0897 2.537 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0791 0.907 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0798 0.907 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1161 0.964 18230 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0724 0.624 439406 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2567 22.575 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1273 1.229 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1545 1.371 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1519 1.364 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1164 0.714 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.334 21.363 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3351 21.365 11953816 PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O] 130.0626 2.865 439368 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1114 3.289 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1113 3.288 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0641 4.265 4687 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0537 3.949 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 136.0537 3.949 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0792 2.537 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0792 2.539 6140 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 450.3526 26.041 4812 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0312 0.985 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.078 0.764 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.079 0.697 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0782 0.675 849 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2219 19.86 5994 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 314.2275 19.358 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0635 0.68 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0642 0.707 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.224 16.726 5280360 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0566 1.683 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0578 1.959 1050 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.0529 7.793 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0533 7.787 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2434 22.12 79050 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1687 0.721 439242 RETINOATE (CAS# 302-79-4); (M+H)+ 300.2068 20.602 444795 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1406 7.675 493570 RIBOSE (CAS# 50-69-1); (M+K)+ 150.0523 0.931 5779 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0533 0.899 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 230.0183 0.787 439167 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1228 1.546 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1356 0.898 34755 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0548 6.253 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.048 0.707 1088 SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O] 202.12 13.018 5192 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1213 12.894 5192 SERINE (CAS# 56-45-1); (M+H)+ 105.0417 1.009 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.0964 1.849 5202 SEROTONIN (CAS# 50-67-9); (M+NA)+ 176.0939 1.808 5202 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0532 1.109 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1034 0.649 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1578 0.573 1102 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2954 20.931 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2957 21.035 644260 SQUALENE (CAS# 111-02-4); (M+K)+ 410.3939 24.379 5280370 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.223 0.723 439531 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 174.0883 8.306 10457 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0896 8.311 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1161 0.714 5988 TAURINE (CAS# 107-35-7); (M+H)+ 125.0158 0.732 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0143 0.738 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 499.298 20.483 387316 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.293 20.211 387316 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.2889 18.264 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2911 18.209 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.2991 21.868 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3024 21.673 439763 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.064 3.425 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0641 4.239 2153 THIAMIN (CAS# 59-43-8); M+ 265.1101 0.671 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0573 0.962 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 370.2326 16.586 5283137 THYMIDINE (CAS# 50-89-5); (M+NA)+ 242.0912 2.777 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 322.0544 1.765 12803287 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6925 16.279 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0595 0.654 5810 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 174.0151 1.166 444212 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0314 1.133 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 176.0331 0.958 14925 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.074 0.952 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0887 3.66 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0893 3.66 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 203.1065 2.942 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0742 1.353 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0728 1.349 6057 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.087 1.605 445675 URATE (CAS# 69-93-2); (M+H)+ 168.0288 1.04 1175 URATE (CAS# 69-93-2); (M+NA)+ 168.0297 1.041 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0685 1.366 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.07 1.367 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 324.0378 0.962 6030 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0432 1.004 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2923 21.677 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0791 0.907 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0785 0.877 6287 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1354.5688 7.017 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0349 1.184 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0759 2.305 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.0775 2.248 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0372 4.671 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1124 3.944 449093 METABOLITES_END #END