#METABOLOMICS WORKBENCH araskind_20170619_110333 DATATRACK_ID:987 STUDY_ID:ST000692 ANALYSIS_ID:AN001070 PROJECT_ID:PR000414 VERSION 1 CREATED_ON June 30, 2017, 3:22 pm #PROJECT PR:PROJECT_TITLE Stool and microbial metabolomics PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Digestive tract metabolomics in the context of diet PR:INSTITUTE The Forsyth Institute PR:DEPARTMENT Microbiology PR:LABORATORY Izard Lab PR:LAST_NAME Izard PR:FIRST_NAME Jacques PR:ADDRESS Cambridge, MA PR:EMAIL jizard@forsyth.org PR:PHONE 617-892-8279 #STUDY ST:STUDY_TITLE Metabolites produced by strains associated with inflammation ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY EXPERIMENT 1: identify commonalities and differences between species at late log ST:STUDY_SUMMARY phase. EXPERIMENT 2: identify commonalities and differences within a species in ST:STUDY_SUMMARY function of the media used for the subset of bacteria cultured in more than one ST:STUDY_SUMMARY media. EXPERIMENT 3: identify commonalities and differences within a species in ST:STUDY_SUMMARY function of the growth phase for the subset of strains for which more than one ST:STUDY_SUMMARY time point was taken during the growth phase. Factor 1: growth phase for this ST:STUDY_SUMMARY slow growers as defined by early, mid and late log phase. Factor 2:rich media ST:STUDY_SUMMARY used for growth which are either NOS or OMIZ supplemented or not of TPP ST:STUDY_SUMMARY (thiamine pyrophosphate) a required supplement for some strains. Factor 3: cell ST:STUDY_SUMMARY pellet and supernatant of culture in which bacetria excrete small molecules. ST:STUDY_SUMMARY Factor 4. the bacterial species. All those bacteria come from the same genus and ST:STUDY_SUMMARY have been isolated in function of inflmmatory conditions in human. 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 27 ST:TOTAL_SUBJECTS 5 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Treponema pectinovorum SU:TAXONOMY_ID 164 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0004168 S00014819 Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:pectinovorum SUBJECT_SAMPLE_FACTORS SU0004168 S00014820 Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:pectinovorum SUBJECT_SAMPLE_FACTORS SU0004168 S00014821 Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:maltophilum SUBJECT_SAMPLE_FACTORS SU0004168 S00014822 Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:maltophilum SUBJECT_SAMPLE_FACTORS SU0004168 S00014823 Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:parvum SUBJECT_SAMPLE_FACTORS SU0004168 S00014824 Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:parvum SUBJECT_SAMPLE_FACTORS SU0004168 S00014825 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:phagedenis SUBJECT_SAMPLE_FACTORS SU0004168 S00014826 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:phagedenis SUBJECT_SAMPLE_FACTORS SU0004168 S00014827 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii SUBJECT_SAMPLE_FACTORS SU0004168 S00014828 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii SUBJECT_SAMPLE_FACTORS SU0004168 S00014829 Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii SUBJECT_SAMPLE_FACTORS SU0004168 S00014830 Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii SUBJECT_SAMPLE_FACTORS SU0004168 S00014831 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium SUBJECT_SAMPLE_FACTORS SU0004168 S00014832 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium SUBJECT_SAMPLE_FACTORS SU0004168 S00014833 Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium SUBJECT_SAMPLE_FACTORS SU0004168 S00014834 Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium SUBJECT_SAMPLE_FACTORS SU0004168 S00014835 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014836 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014837 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014838 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014839 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014840 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014841 Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014842 Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014843 Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014844 Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014845 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014846 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014847 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014848 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014849 Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014850 Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014851 Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014852 Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014853 Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola SUBJECT_SAMPLE_FACTORS SU0004168 S00014854 Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola SUBJECT_SAMPLE_FACTORS SU0004169 S00014855 Fraction:Control media | Growth media:NOS + TPP | Growth phase:control media | Sample type:Culture | species:none SUBJECT_SAMPLE_FACTORS SU0004169 S00014856 Fraction:Control media | Growth media:OMIZ | Growth phase:control media | Sample type:Culture | species:none SUBJECT_SAMPLE_FACTORS SU0004169 S00014857 Fraction:Control media | Growth media:OMIZ + TPP | Growth phase:control media | Sample type:Culture | species:none SUBJECT_SAMPLE_FACTORS SU0011514 S00016520 Fraction:Culture | Growth media:- | Growth phase:- | Sample type:- | species:- SUBJECT_SAMPLE_FACTORS SU0011515 S00016521 Fraction:Culture | Growth media:- | Growth phase:- | Sample type:- | species:- SUBJECT_SAMPLE_FACTORS SU9999996 S00020134 Fraction:Pooled culture | Growth media:Pooled culture | Growth phase:Pooled culture | Sample type:Pooled sample | species:Pooled culture SUBJECT_SAMPLE_FACTORS SU9999996 S00020135 Fraction:Pooled culture media | Growth media:Pooled culture media | Growth phase:Pooled culture media | Sample type:Pooled sample | species:Pooled culture media SUBJECT_SAMPLE_FACTORS SU9999996 S00020136 Fraction:Pooled cells | Growth media:Pooled cells | Growth phase:Pooled cells | Sample type:Pooled sample | species:Pooled cells #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 S00014819 S00014820 S00014821 S00014822 S00014823 S00014824 S00014825 S00014826 S00014827 S00014828 S00014829 S00014830 S00014831 S00014832 S00014833 S00014834 S00014835 S00014836 S00014837 S00014838 S00014839 S00014840 S00014841 S00014842 S00014843 S00014844 S00014845 S00014846 S00014847 S00014848 S00014849 S00014850 S00014851 S00014852 S00014853 S00014854 S00014855 S00014856 S00014857 Factors Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:pectinovorum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:pectinovorum Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:maltophilum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:maltophilum Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:parvum Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:parvum Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:phagedenis Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:phagedenis Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii Fraction:Cells | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Cells, Cultured | species:vincentii Fraction:Supernatant | Growth media:OMIZ | Growth phase:Late log phase | Sample type:Culture Media | species:vincentii Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:medium Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:medium Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Early log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:NOS with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Mid log phase | Sample type:Culture Media | species:denticola Fraction:Cells | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Cells, Cultured | species:denticola Fraction:Supernatant | Growth media:OMIZ with TPP | Growth phase:Late log phase | Sample type:Culture Media | species:denticola Fraction:Control media | Growth media:NOS + TPP | Growth phase:control media | Sample type:Culture | species:none Fraction:Control media | Growth media:OMIZ | Growth phase:control media | Sample type:Culture | species:none Fraction:Control media | Growth media:OMIZ + TPP | Growth phase:control media | Sample type:Culture | species:none (-)-COTININE (CAS# 486-56-6); (M+H)+ 2104 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 2490 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 1489 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 6054 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+ 2700 6187 49002 29010 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 174063 231391 125966 63017 2785801 1689462 37819 1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+ 1312 1406 2633 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 130120 76791 52230 110224 53179 108157 12444 22475 25973 23386 21730 3865 53330 16334 32018 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 132688 152791 145469 239786 19026 89597 102011 497524 1024804 177439 237750 198345 1-METHYLNICOTINAMIDE (CAS# ); M+ 1506 71495 25507 55686 1472 131392 139065 69726 63824 86349 2911 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 212727 528590 42065 2469519 60004 605034 63106 59869 80550 155590 219050 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 182692 109302 145617 94628 129824 131936 117108 79655 262710 131763 148550 127311 376236 112735 65525 122116 190678 133782 152486 118298 234766 125137 174571 135262 386232 87050 134626 140956 134589 119900 99532 95971 126372 404922 151486 138691 151869 115650 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 6363 8396 6551 12079 9548 10817 406211 3863 412795 9371 14119 13156 15042 403598 312383 348427 298836 6705 303324 124837 14204 11547 16246 343059 331166 375962 332994 9935 11968 10238 16249 8344 8425 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+H)+[-H2O] 1047 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 10041 8971 11317 29799 7891 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 1265 1413 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 18191 8913 54055 172760 9544 850463 137685 5384926 1180547 14975 2590829 10763 883754 4974 261429 6766 2368706 40533 485475 16793 1368807 15244 1192153 60043 807154 26809 233885 43220 53554 9864 1949631 6405 2220845 16604 93869 708739 86931 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 94567 56476 117812 303325 1548619 133927 4667147 1549277 1680385 205088 293006 51752 696877 136866 423017 64991 1712668 126013 11100000 122927 401354 80334 646864 244281 8031201 157464 4622389 339740 1559202 156732 466673 127840 10600000 86707 13000000 71223 1101082 5142797 1053807 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 369355 108586 10111 144941 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 24667 19326 21014 112447 5558 1097397 66171 745833 24176 264080 42831 374083 38409 175668 3545 169275 51622 499402 253501 430445 53428 1271416 241315 47347 909691 193126 4559330 210023 74160 151094 1461138 77186 1971976 46790 10354 47773 53387 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 1509 17BETA-HYDROXYANDROSTAN-3-ONE (CAS# 521-18-6); (M+NA)+ 1230 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 1157 2860 2317 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 103831 17355 13390 77964 14340 28829 81181 3846 14852 113919 21063 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 7486 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+H)+ 7655 7537 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 1240205 6216612 7648262 16000000 2308165 961313 3046828 2998632 4435970 2107158 5064188 2338767 7922480 3074608 1530127 13300000 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 21008 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 272557 245784 27501 496756 158833 29294 43111 142341 43459 116252 51955 189899 86994 246401 313712 2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M+H)+ 1424 2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+ 1144 1201 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 70385 32786 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 10196 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 172977 206884 162881 141735 204232 178856 149859 123281 126901 84759 150181 174518 139755 164177 146714 141763 119318 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O] 230662 9214 129000 151973 116098 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 9170 2-METHYLMALEATE (CAS# 498-23-7); (M+NA)+ 1136 1851 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 14491 7556 2320 12179 162476 2-METHYLPROPANOATE (CAS# 79-31-2); (M+NA)+ 4195 2139 1345 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 1177 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 13865 15199 35127 6908 7802 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 4640 48676 16465 2096 2770 2213 5929 3332 103737 5307 19042 6287 2122 3625 3329 14574 6286 1713 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 22194 45200 32207 51278 1073 18707 25842 75815 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 128494 475042 62399 424467 18342 144592 80571 323374 36624 109596 1420 559860 7055 3407 81828 266566 9751 473069 945892 10645 1677953 99011 254209 91265 7692 47083 639842 82240 3477386 84976 1964 49012 10059 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 62618 13994 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 94158 45325 3'-CMP (CAS# 63-37-6); (M+H)+ 5600 23313 4567 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 34616 44830 3709 49910 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 13079 3187 12001 14546 9660 4314 5970 7767 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 1528 2154 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 1118 1933 3-METHOXYTYRAMINE (CAS# ); (M+H)+ 7605 15422 21413 17851 8083 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 172977 202374 158993 141735 200443 178856 146523 125965 123311 90184 150181 174518 143774 164177 143351 141763 117048 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O] 230808 129000 151973 116029 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 9170 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 3238 3-METHYL-2-OXINDOLE (CAS# 1504-06-9); (M+H)+ 5791 6286 5156 6748 5552 9259 6611 5471 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 13999 3696 1285 2032 1500 1613 1205 3550 2596 3665 4102 2640 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 9852 2979 5419 6380 1151 10403 2411 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 2034 2548 6290 12015 3-PHOSPHOGLYCERATE (CAS# ); (M+H)+ 2870 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 144500 10579 55798 29764 200261 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+[-H2O] 20699 44431 12278 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 2041 1818 2994 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); M+[-HSO4] 1080 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 7669 7617 4169 1525 4122 3778 15343 4741 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 136514 113380 179874 83078 161445 121780 174174 184401 101833 200357 160743 110747 114703 136627 129838 123533 144609 181829 167739 95704 185435 175753 164393 139708 154103 161147 161479 112007 158163 112405 184465 134122 154363 4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+ 1201 4-COUMARATE (CAS# 501-98-4); (M+H)+ 4152 40650 22865 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 104532 94915 68019 74796 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 11191 3240 1029 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 15554 6809 2159 1703 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 6330 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 4713 3787 4897 1659 3783 5143 4207 3271 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 2664 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 160187 107652 160993 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 62767 30828 279284 26844 44411 8242 37774 95900 62036 72038 1234034 668446 1105861 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 23184 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 6330 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 5592 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 2869238 1875296 2506106 1882825 280792 362502 480381 103240 446137 70626 527942 486298 1793276 647922 1955722 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 3446 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 5644 22059 33394 4118 34422 32701 32530 17822 37786 4484 20245 20746 2963 62731 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+H)+ 1516 32605 10143 1788 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+NA)+ 2087 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M+H)+ 21188 22699 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 252370 214167 285878 291563 223802 639648 446986 586683 336904 347150 262057 298473 263815 81254 118461 70834 80829 306867 319540 427523 55968 68031 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 26562 6087 9065 10239 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 7067611 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 2591 16096 27065 1046 5391 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 70972 2605 7859 659514 10205 25386 3788 28174 6980 122333 1665 16133 19630 58509 90355 16545 58024 14517 2282 4882 1784 2007 20784 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 2034 2548 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M+NA)+ 13406 ABRINE (CAS# 526-31-8); (M+H)+ 4890 4706 10835 12589 8986 8896 13107 6483 13724 ACETOACETATE (CAS# 541-50-4); (M+NA)+ 1024 ACETOACETYL-COA (CAS# 1420-36-6); (M+H)+ 2432 1098 ACETYLCHOLINE (CAS# 51-84-3); M+ 68638 25866 33390 100811 60093 48492 ADENINE (CAS# 73-24-5); (M+H)+ 604494 61475 2025217 384285 309044 ADENOSINE (CAS# 58-61-7); (M+H)+ 1240205 6216612 7648262 16900000 2308165 961313 3046828 2998632 4167184 2107158 5064188 2338767 7922480 3074608 1530127 13300000 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 9972 1207 1266 6751 23338 5936 1936 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 5234 2434 1366 2948 43216 9321 12194 19680 49694 5928 2977 43841 15811 59534 4561 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 377772 30625 261802 507953 85519 223842 166692 323966 311409 369934 724869 222648 185176 388420 117083 160716 538596 223501 509872 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 3653 2327 4375 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 172977 206884 155465 141735 204232 178856 149859 128251 126901 90184 150181 174518 147604 164177 146714 141763 119318 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 9170 ADP-RIBOSE (CAS# ); (M+H)+ 1523 2787 1779 2531 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 16075 36416 57189 4712 12406 4094 30792 3329 8201 19433 4195 ADP-RIBOSE (CAS# ); (M+NA)+ 5836 1970 1105 ADPGLUCOSE (CAS# ); (M+H)+ 1181 2283 11072 ADPGLUCOSE (CAS# ); (M+NA)+ 1735 1245 1737 2332 2330 1386 2540 AGMATINE (CAS# 2482-00-0); (M+H)+ 3347 1720 3443 1950 8150 5566 4262 1626 AHBA (CAS# 76045-71-1); (M+H)+ 34616 44830 3709 49910 ALANINE (CAS# 56-41-7); (M+H)+ 7907 57348 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 2161 1528 2154 1936 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 6780 1148 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 45830 11967 28279 11286 27900 34163 19830 65927 5740 35023 29997 37055 41470 35706 271654 47216 23981 44425 30263 25780 26368 33072 36920 12909 6395 37601 15639 25896 24267 33829 33669 22553 116540 38997 43922 38142 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 3477 2586 5090 6594 7404 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 1185 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 2915 1372 3428 ARABINOSE (CAS# 147-81-9); (M+NA)+ 113737 245062 313825 378852 358227 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 1489 21993 14141 19657 2141 1041 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 96669 120397 105905 247045 16238 43691 10543 ASPARAGINE (CAS# 70-47-3); (M+H)+ 144500 2390 10579 2298 1070 5679 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 96118 ASPARTATE (CAS# 56-84-8); (M+H)+ 139689 28762 8746 9983 38872 62637 9486 3210 15502 10938 5639 17135 94748 ASPARTATE (CAS# 56-84-8); (M+NA)+ 5582 5959 3568 4487 1204 5832 4225 2012 1485 3396 3893 1574 4764 5013 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 9835 3187 4203 9159 7278 2788 6426 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 62223 40395 48017 42922 53685 34377 184929 110233 49657 32546 78600 94811 39273 38718 120073 76267 98664 172288 66997 62946 72022 49041 46820 49765 35516 61479 32364 BENZOATE (CAS# 65-85-0); (M+H)+ 3174 3787 4897 1659 3783 5143 4198 3271 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 49231 56523 10278 3350 81254 13905 89567 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 1486 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 10353 17809 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 100142 268656 41591 174348 80948 280114 175780 304463 278273 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 249917 616227 827992 4216 24328 6737 10394 1132 2189 5931 1977 6388 2714 1714 4069 12342 1854 876051 830625 BETAINE (CAS# 107-43-7); (M+H)+ 245878 526343 2869238 1875296 2506106 1806564 360719 280792 516887 362502 480381 540847 103240 511198 487352 205975 291227 446137 348791 70626 349371 527942 403903 257489 486298 241805 1793276 647922 1955722 BETAINE (CAS# 107-43-7); (M+NA)+ 42699 47624 57198 36119 38730 36882 14300 42170 31452 21218 27271 30470 29430 22017 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 7577 BIOTIN (CAS# 58-85-5); (M+H)+[-H2O] 4780 1824 BIOTIN (CAS# 58-85-5); (M+NA)+ 5101 6396 3992 7023 26702 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 29606 6304 11159 4474 6000 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 761468 3205607 711443 909471 669015 687134 673051 782566 969886 823058 689715 749054 855870 790931 778868 764891 1325026 764699 877564 633516 863762 673250 823010 782687 864109 507512 1290767 796862 1247168 632921 631688 766213 852731 737155 1336242 762527 775469 833118 859390 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 35154 28817 5489 6759 BOC-LYS-OH (CAS# 13734-28-6); (M+H)+ 3541 BOC-PRO-OH (CAS# 15761-39-4); (M+NA)+ 2091 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1222 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 1308 11330 33780 4381 50494 3012 64521 58699 5807 CADAVERINE (CAS# 462-94-2); (M+NA)+ 1216 CAFFEATE (CAS# 331-39-5); (M+H)+[-H2O] 5462 18909 20120 15858 19966 CAFFEINE (CAS# 58-08-2); (M+NA)+ 15108 12064 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 16294 1528 CARNOSINE (CAS# 305-84-0); (M+H)+ 4494 3192 1180 2119 1108 5467 2335 CARNOSINE (CAS# 305-84-0); (M+NA)+ 1049 CATECHOL (CAS# 120-80-9); (M+H)+ 1252 5463 1680 1089 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 243674 616611 827992 4216 21928 6737 10394 1156 1370 5931 1977 6388 2714 1021 4069 12342 874141 832402 CHOLATE (CAS# 81-25-4); (M+NA)+ 7035 7404 4858 5334 7104 9165 3082 5499 6477 4803 11319 8290 6079 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 70972 7839 659726 14135 25386 28317 6980 131177 1327 13101 19630 58509 90355 16666 58024 13930 2440 4882 1711 2007 20859 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 6656 8579 13733 CHOLINE (CAS# 62-49-7); M+ 19039 197989 317500 284334 401707 257350 10086 18281 27381 14760 8865 3623 29694 20661 15605 41995 6968 2069 37380 3711 279682 130621 267005 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 6895 22051 17456 9532 13698 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 1071 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 22315 35026 7487 3362 4266 37972 5643 3292 11114 9756 6648 11909 62010 40337 8110 23833 10692 10912 10949 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 2886 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 8476482 6166212 8382166 6810359 7740257 5695405 7258091 7297001 7101263 7439272 5280585 7038996 4456392 7614785 7445659 6279481 6998894 1199816 5618019 5219862 6770723 7381622 7021081 6630423 5730500 207739 CITRAMALATE (CAS# 2306-22-1); (M+NA)+ 9565 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 9811 CITRATE (CAS# 77-92-9); (M+NA)+ 80734 26042 3749 2344 112577 4405 96844 CITRULLINE (CAS# 372-75-8); (M+NA)+ 33920 CMP (CAS# 63-37-6); (M+H)+ 23313 5124 4567 CORTISOL (CAS# 50-23-7); (M+NA)+ 2828 1976 2178 3070 3188 2808 9107 3508 20381 1791 4232 2517 CREATINE (CAS# 57-00-1); (M+H)+ 9689 20563 12921 22267 CREATININE (CAS# 60-27-5); (M+H)+ 4644 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 103221 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 1760 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 10285 7584 13395 6758 CYSTATHIONINE (CAS# 56-88-2); (M+NA)+ 6795 3777 CYSTINE (CAS# 56-89-3); (M+H)+ 1274 CYSTINE (CAS# 56-89-3); (M+NA)+ 1810 3160 5420 1056 3308 1002 8068 CYTIDINE (CAS# 65-46-3); (2M+H)+ 4750 15010 25383 CYTIDINE (CAS# 65-46-3); (M+H)+ 130888 176199 249521 50884 208549 205130 130810 232363 CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+ 146680 1136 CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+NA)+ 4276 3661 4454 1192 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 11055 31323 25672 9321 8086 20988 17903 15977 21595 18036 8627 15927 17389 6334 18440 30825 20574 28074 22058 20589 18224 16028 17357 10488 16330 20543 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ 1731 1895 CYTOSINE (CAS# 71-30-7); (M+H)+ 18089 5838 11317 CYTOSINE (CAS# 71-30-7); (M+NA)+ 82750 35353 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 113737 245062 313825 6165 378852 358227 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 1788 10264 18593 10160 11019 1456 2306 2219 14135 1341 33772 17743 2988 30102 4348 13686 2094 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 1315 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 9260 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 5205 5891 29098 12045 5202 6769 3279 9005 6703 5327 7273 7604 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 1788 10264 18593 10160 11019 1456 2306 2219 14135 1341 33772 17743 2988 30102 4348 13686 2094 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 5205 5891 29098 12045 5202 6769 3279 9005 6703 5327 7273 7604 D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M+H)+ 36735 2827 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 6780 1148 D-GLUCURONOLACTONE (CAS# 32449-92-6); (M+NA)+ 53767 3208 55494 62906 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 113737 245062 313825 378852 358227 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ 1788 10264 18593 10160 11019 1456 2306 2219 11275 1341 33772 17743 2988 30102 4348 13686 2094 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 1315 D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ 9260 D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+ 5205 5891 29098 12045 5202 6769 3279 9005 6703 5327 7273 7604 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 254756 174921 66741 62192 59193 42342 65017 344531 849543 67638 147065 655661 180797 41495 195251 17393 146038 12327 1535 173887 42046 216417 39386 110521 4568 16711 70179 49179 68249 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 4216 24328 3842 10394 5931 12342 DAMP (CAS# 653-63-4); (M+H)+ 29434 15006 DAMP (CAS# 653-63-4); (M+NA)+ 15340 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 8104 6126 34660 11073 4080 7355 15022 43944 7156 12938 19176 36730 1285 4289 3587 5754 3026 17517 41886 16495 46219 7574 27907 4421 16012 17777 38216 2165 35748 30527 DECANOATE (CAS# 334-48-5); (2M+NA)+ 17076 187066 277827 35337 51654 71924 436585 55907 86425 35349 211551 627672 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+ 9811 DEOXYADENOSINE (CAS# 16373-93-6); (M+H)+ 582253 42120 218173 838931 124473 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 10305 4930 3519 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 35893 32665 35190 32550 38753 31662 109993 73235 42910 86436 29013 35192 54528 72073 29752 33183 41023 63733 39745 72847 63478 83302 44358 41418 37292 36090 41763 73481 41213 66955 66169 72592 32407 32746 45417 38100 34731 73173 30423 DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+ 4212 8256 1737 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 8761 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 63967 146683 21579 344763 132116 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 8422 6860 DETHIOBIOTIN (CAS# 533-48-2); (M+H)+ 42117 44928 43191 56356 70285 28111 78302 69950 97833 56486 76006 33983 84933 DEXTROMETHORPHAN (CAS# 125-69-9); (M+H)+ 2974 2758 2806 3977 1042 5495 2424 2571 DGDP (CAS# 653-63-4); (M+H)+ 119726 29434 15006 DGDP (CAS# 653-63-4); (M+NA)+ 15340 DGMP (CAS# 902-04-5); (M+H)+ 377772 34292 261802 507953 85519 223842 15218 5802 538596 509872 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 3068 DIHYDROFOLATE (CAS# 4033-27-6); (M+H)+ 53034 DIMETHYL MALEATE (CAS# 624-48-6); (M+H)+ 17667 2141 12465 4912 DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+ 3463 3667 11143 4165 7124 1585 2303 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 5727 2050 DOXYLAMINE (CAS# 469-21-6); (M+H)+ 24853 26079 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 22315 35026 7487 4266 37972 5643 3292 11114 9756 6648 11909 62010 40337 8110 23833 10692 10912 10949 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 122496 13111 29423 56054 26379 169914 268411 32356 39377 28588 154171 30282 34796 11810 91477 24548 74153 32780 145000 27684 185307 6616 14449 31673 150726 6891 282096 29883 36479 29622 72099 3958 64895 28857 9087 25918 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 13467 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 22814 45274 24194 43257 5213 13466 6090 ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+ 4243 1645 1444 1428 2117 1964 2783 3071 ETHYL 3-UREIDOPROPIONATE (CAS# 198879-21-9); (M+H)+ 9576 8203 8323 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 3187 3702 1511 FERULATE (CAS# 1135-24-6); (M+H)+ 28323 32474 23089 25634 23580 3551 3146 43255 86095 9026 32177 3016 12398 22131 1270 12998 35999 32265 33336 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 1599 2439 2345 1019 1638 2748 FERULATE (CAS# 1135-24-6); (M+NA)+ 1093 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 1003 3565 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 707595 112500 185751 939058 242103 1275613 61482 136707 67082 39599 41503 752276 27173 310341 154941 136470 31721 77246 55277 77726 446458 21547 416993 164620 10030 34271 29746 780681 742464 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 1342 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2O] 1000 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 6935 4740 17400 11554 8158 16759 4922 3590 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 4219 5254 5539 10901 9829 3646 9988 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 4371 14910 5715 6871 4641 4300 1650 5147 165638 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 28248 51826 42502 121906 19498 65476 86557 47045 46464 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 606564 497037 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 77923 225645 55086 5130 19879 15013 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 45830 11967 28279 11286 27900 34163 19830 65927 5740 35023 29997 37055 41470 35706 271654 47216 23981 44425 30263 25780 26368 33072 36920 12909 6395 37601 15639 25896 24267 33829 33669 22553 116540 38997 43922 38142 GDPMANNOSE (CAS# ); (M+H)+ 2046 1050 1569 GDPMANNOSE (CAS# ); (M+NA)+ 1270 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 162230 110724 155648 107928 142488 113533 84091 133603 115342 138614 118142 115569 147260 134847 151335 124848 121890 128684 140677 116786 113039 102992 GLUCONIC ACID (CAS# 526-95-4); (M+NA)+ 17112 8006 GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+ 1773 1190 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 1495 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 9580 9820 12210 12549 48666 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 2877 24328 6737 10394 12342 GLUCOSE (CAS# 50-99-7); (M+NA)+ 1058761 939058 242103 1275613 61482 136707 67082 39599 41503 70167 27173 310341 154941 136470 31721 77246 55389 77726 446458 21547 416993 164620 10030 34271 29746 780681 742464 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 58595 3208 1518 55494 62906 GLUTAMATE (CAS# 56-86-0); (M+H)+ 1176760 827365 2253387 827940 9873 7338 24674 16720 1622 826862 918839 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 297958 214444 534686 227603 14723 10818 3510 244849 47553 268477 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 2503063 8197746 3485002 9367070 2616720 8072633 2456 5577900 11000000 1391 11500000 11300000 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 7683507 1717 1672 1259 1966 8897 2037 2282 12800000 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 1528 2378 GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (2M+NA)+ 9508 GLYCINE (CAS# 56-40-6); (M+H)+ 14762 13916 11120 12699 4918 14750 15697 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 1005 1928 1246 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 9383 3451 6208 2974 11009 3120 6553 5855 9421 6369 7258 2950 6317 3704 1741 5480 4544 10394 4352 6060 4460 4766 3375 5235 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 7698 5676 11458 5698 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 34273 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 22143 19718 4892 10490 6931 1523 37995 14193 2214 6790 7418 8134 GUAIFENESIN (CAS# 93-14-1); (M+H)+ 1350 GUANINE (CAS# 73-40-5); (2M+H)+ 2842 2470 GUANINE (CAS# 73-40-5); (2M+NA)+ 50355 37866 GUANINE (CAS# 73-40-5); (M+H)+ 8496 10308 1900452 267713 143312 167988 534286 74723 GUANINE (CAS# 73-40-5); (M+NA)+ 49001 GUANOSINE (CAS# 118-00-3); (M+H)+ 865282 1854048 2836509 377491 6179536 4168902 178855 90000 168332 736958 2380512 143683 153225 3759719 4891949 2582711 4486610 56917 1589636 98786 326811 240890 3926312 4509934 4550552 691573 57929 44226 12665 3989483 874045 3787848 GUANOSINE (CAS# 118-00-3); (M+NA)+ 23254 21284 28054 22319 16802 4648 13375 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 11072 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 2307 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O] 1436 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 275427 224473 154399 HIPPURATE (CAS# 495-69-2); (M+H)+ 2760 1250 1711 23826 19875 22488 HIPPURATE (CAS# 495-69-2); (M+NA)+ 6185 2333 HISTAMINE (CAS# 51-45-6); (M+H)+ 4261 7765 5089 1187 2828 2442 4549 7774 2369 HOMOCYSTINE (CAS# 462-10-2); (M+NA)+ 5012 1032 HOMOGENTISATE (CAS# 451-13-8); (M+NA)+ 4546 1909 HOMOSERINE (CAS# 672-15-1); (M+H)+ 218476 153869 217980 154362 57607 8056 168703 53495 184029 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 50999 12993 8408 4813 6768 4470 5618 18049 9502 10637 3667 4939 23292 12085 14219 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 2034 5095 3141 3868 2143 5258 1090 2031 2147 HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+ 38064 58362 59890 19265 50602 48174 53779 12746 56158 38550 54779 27992 49574 50796 2928 51048 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 6407 10598 8120 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 4188 4776 1392 4343 5135 6437 3599 IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+ 7322 50125 20431 3185 6017 48767 14225 4664 45991 44744 INDOLE (CAS# 120-72-9); (2M+NA)+ 4019 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 7035 29952 65412 30821 85281 37507 7329 6552 7098 25117 6379 10905 10683 11512 21235 1690 7097 3456 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 1940 1189 2182 6245 7517 2532 1003 1693 1608 1513 8891 13531 2324 3844 1897 15005 15318 2175 1176 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 10298 3344 6008 8048 25556 11945 11528 7358 16504 9711 6622 11672 7460 23031 13272 6975 14376 8677 23093 13966 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+[-H2O] 8821 1090 2486 2205 1912 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 3069 1650 INOSINE (CAS# 58-63-9); (M+H)+ 6842 19928 10529 5469 2959864 2997404 INOSINE (CAS# 58-63-9); (M+NA)+ 25520 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+ 107243 102888 96668 215577 83377 74647 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 2185748 36300000 36900000 2316045 4933173 4350904 5443670 8623505 11000000 4986086 5819402 4117905 4335008 5095554 8358606 5184208 48000000 5184108 6645618 6352472 7708566 4909977 4345777 48100000 4406254 5325916 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 33554 245117 35839 48173 229221 264489 139189 156266 35818 256958 198539 361447 290559 266482 191180 266608 215805 218523 268552 257834 191884 410494 20715 140482 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 594595 442395 579292 472342 518408 470294 442553 257848 448679 327229 521143 502453 494883 298868 519746 503070 528214 270718 448878 336493 562222 441869 566959 524015 565787 465653 489594 330673 504066 369844 515931 438255 476011 490790 525050 441168 475570 197871 421049 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 1523164 1118912 1533277 1159107 1335317 1211548 1083502 581119 1112890 659579 1280452 1263648 1242256 679508 1365357 1237270 1246102 643937 1179030 772832 1296449 1106063 1403540 1351121 1468697 1127674 1094676 762341 1135426 889495 1181806 1041817 1180900 1206899 1369707 1168692 1225396 424537 1091742 KYNURENINE (CAS# 343-65-7); (M+H)+ 39872 24554 44362 56503 21922 155705 133719 172751 31559 147638 141125 68521 115732 180845 290239 347762 90996 46057 166789 152153 170949 170749 259720 236842 43887 19180 23894 119174 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 211096 153869 217980 154362 43540 5005 164624 53495 179118 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 76791 52230 110224 53179 12444 3865 51000 16334 63027 L-ARGININE (CAS# 74-79-3); (M+H)+ 673610 737907 727051 466377 1652398 406842 98232 172049 729886 44442 662558 1372905 701145 L-ARGININE (CAS# 74-79-3); (M+NA)+ 69175 25137 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 4405 23608 23801 12153 15748 14671 9501 13200 5992 32768 2987 12989 L-CARNITINE (CAS# 541-15-1); (M+H)+ 4595786 4709176 4314111 49454 39738 23714 19872 3295 15864 7387 7008 2431 7301 1510 4762850 119611 4841090 L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O] 909502 L-GULONATE (CAS# 6322-07-2); (M+NA)+ 14232 8006 L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O] 5379 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 429410 303780 518136 709682 521783 92123 169683 209834 199713 306365 233395 193591 149840 318807 180083 76182 96737 103222 127081 79473 148091 69533 91244 521453 163877 516007 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 173110 126922 125960 113167 141453 126109 104282 83525 141039 110882 42534 53692 22922 45431 46626 4737 43105 71312 39079 40639 1686 L-HISTIDINOL (CAS# 4836-52-6); (M+H)+ 7546 5470 7050 6091 8535 4419 5014 6137 3741 12552 6613 5382 3480 6294 8590 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 254756 174921 66741 64279 61046 42342 66979 344531 853815 67638 147065 655661 180797 43608 195251 17393 148081 12327 2569 173887 42046 218719 39386 112531 4568 16711 70179 50597 68249 L-RHAMNOSE (CAS# 10030-85-0); (2M+NA)+ 6897 5441 2335 3370 2591 2647 2365 2372 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 1114558 1154195 1236438 982427 1103220 1099603 1274881 976349 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 766375 288515 800661 387845 887844 339170 916524 308057 883184 312795 1185819 595312 757453 343961 814611 369509 763674 554590 257601 LACTOSE (CAS# 63-42-3); (M+K)+ 256832 1745 1132 279187 257006 LACTOSE (CAS# 63-42-3); (M+NA)+ 243766 619153 827992 4216 21928 6737 10394 1155 1370 4369 1336 6388 2714 1714 12342 876051 835714 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 4093 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 15900 LANTHIONINE (CAS# 3183-08-2); (M+NA)+ 2477 5662 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 2576 4840 26983 3241 LEUCINE (CAS# 328-39-2); (M+H)+ 28000000 36300000 36900000 2336863 4933173 4350904 5146911 8623505 11000000 4986086 5819402 4117905 4335008 5095554 8358606 2215289 2539919 5366226 1282777 47900000 5184108 6338193 6352472 7708566 2706038 3506418 4909977 4345777 46100000 4406254 5325916 LEUCINE (CAS# 328-39-2); (M+NA)+ 33554 253572 35839 71135 229221 264489 129440 156266 35818 256958 198539 361447 290559 271329 315643 266608 215805 218523 268552 257834 191884 410494 20715 140482 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 47866 13103 12384 2760 7379 12017 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 3468 2128 2183 12570 8452 1245 1313 11934 1751 29862 1865 1604 44795 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 23006 24306 19717 30652 29496 40092 39132 14600 5569 2914 LINOLEATE (CAS# 60-33-3); (M+NA)+ 1336 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 25830 16218 7302 6065 5142 4595 LIPOATE (CAS# 62-46-4); (M+NA)+ 12392 21319 35657 109782 23014 41619 60194 152373 46556 125999 42161 40480 114857 70309 90236 74903 107308 52536 94358 141953 116263 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 10468 15804 40859 9464 14003 13835 14404 38226 14216 5368 37205 38434 42647 LUMICHROME (CAS# 1086-80-2); (M+H)+ 21400 108469 27778 63472 267658 36546 462377 36864 246277 37172 223463 24985 126307 34061 301599 94219 303210 123721 561376 191706 276329 145829 359771 165807 388831 94827 368581 116701 427553 139014 351169 140229 292008 141979 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 54456 31263 253821 57546 155449 422629 44510 810205 529778 77121 376828 32821 293850 75041 499379 103548 611059 138209 1023245 392199 577630 359972 794708 373274 610489 115327 629138 148097 805701 224940 713680 324544 646118 344197 29384 13584 20295 LYSINE (CAS# 56-87-1); (M+H)+ 634667 332010 458728 388011 885596 2266986 1384783 2488024 377362 410587 1781236 1997168 528034 362845 1183925 2010927 1315343 1920366 1674942 1961767 713198 354722 517903 346830 996202 2123789 1063109 2255763 1505455 2086459 413425 395469 496960 386559 394566 1706466 407009 LYSINE (CAS# 56-87-1); (M+NA)+ 145964 92071 104014 331640 668472 551395 757351 111589 113709 572264 552969 138548 114894 561648 625663 485006 761453 806452 1050450 268231 122573 142590 130794 493451 527424 747962 748249 932557 166413 128408 151453 127168 495720 99618 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+ 1909 MALEAMATE (CAS# 557-24-4); (M+H)+ 9401 5247 25860 5294 2292 5012 MALEAMATE (CAS# 557-24-4); (M+NA)+ 2225 MALTOSE (CAS# 69-79-4); (M+NA)+ 249917 619153 827992 4216 24328 4140 10394 2394 2189 5931 1977 4452 2714 1714 4069 12342 1854 876051 832116 MANDELIC ACID (CAS# 611-71-2); (M+NA)+ 1077 3980 5334 1585 MANNITOL (CAS# 69-65-8); (M+H)+ 2023 1342 2136 MANNITOL (CAS# 69-65-8); (M+H)+[-H2O] 1000 MANNITOL (CAS# 69-65-8); (M+NA)+ 6935 4740 17400 11554 8158 16759 4922 7342 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+H)+[-H2O] 1716 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 6780 1148 MELANIN (CAS# 8049-97-6); (M+H)+ 24991 14524 MELATONIN (CAS# 73-31-4); (M+H)+ 18933 MELIBIOSE (CAS# 585-99-9); (M+K)+ 256832 1745 1885 279187 257006 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 240825 619153 827992 4216 24328 6737 10394 1410 5931 1977 6388 2714 1223 4069 12342 1854 876051 835714 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 1400 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 150284 175797 150619 177161 158136 172567 150479 65499 133938 69300 189511 70718 146911 116382 154019 171583 154349 186648 150549 207604 155148 192173 148830 179977 162958 141175 203855 190625 140382 209632 151240 156347 159371 180468 149582 163483 176201 67629 190574 METHYLGUANIDINE (CAS# 471-29-4); (M+H)+ 30068 25945 36699 27237 12944 63353 38845 16169 11419 19813 21239 8320 7867 12894 1565 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 77663 12411 9725 41784 13005 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 50910 26884 31763 18055 10981 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2O] 230808 124410 151959 116029 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 9170 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 1058761 939058 242103 1275613 61482 136707 67082 39599 41503 70167 46817 310341 154941 136470 31721 77246 91781 77726 446458 21547 416993 164620 10030 34271 29746 780681 742464 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 1770 2997 50496 10979 81978 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (2M+NA)+ 21447 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 45703 47420 64076 169546 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 115170 109602 154370 246608 14237 20246 462490 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 67801 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 45703 47420 64076 169546 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 67801 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 18936 46171 10906 27446 3163 18291 10022 13845 70867 12925 18412 28909 12950 32872 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 29694 6915 109249 144990 2459 1559 124193 104439 41215 46985 1317 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 40217 28471 13403 7541 13452 91637 55116 55655 65641 97724 24397 4705 84135 72941 4194 4371 22620 45811 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 9566 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 5005 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 34422 30397 26424 103956 62994 39331 23560 8431 157747 50334 100756 81877 127577 125982 48568 1421 17117 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 5086 16828 4637 13579 21375 9201 8596 2760 6362 30960 23097 32798 69671 79491 13032 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 24014 67119 61956 26087 54443 24679 14626 119406 92895 61533 15472 60949 166277 25917 121612 51213 101134 50245 139100 61999 60306 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 439508 827365 2253387 839490 13512 16585 49838 110301 40301 207885 16720 468534 931625 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 297958 214444 534686 227603 14723 10818 3510 244849 47553 268477 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 36057 49118 72710 59843 5073 7933 24470 6441 6162 17934 4745 32218 41432 39702 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 14209 2050 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 61968 120142 4635 96308 44892 147347 246286 160374 112148 185760 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 9388 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+NA)+ 1937 2059 1221 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (2M+NA)+ 40074 57662 88410 75698 1081061 1594532 62758 139524 9579 219983 82775 96796 80086 312179 328183 7000 11763 4557 36827 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 24843 63178 27594 77995 26020 68984 99381 112763 373253 529620 70856 136548 147625 27948 58913 110530 963231 146998 571333 431882 3879039 5657178 655908 999187 472101 1240096 574396 207529 636048 399291 1262457 1473437 297438 330712 165964 485417 71549 99531 61524 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 94454 267136 105222 338122 18819 288630 284840 235690 1261290 1189273 300313 549940 501860 477114 244900 468772 3388891 336109 2153564 1071881 13300000 14700000 2741690 4151725 2025869 5336325 1961253 459056 2305476 1013105 4464643 4273673 1220537 1427169 678965 2127201 286497 210997 241225 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 8583 26244 15146 47241 11231 27349 43820 86772 68656 27166 46580 74386 1772 52055 699801 42650 521648 129467 2615308 3254293 631769 929571 489388 1164729 95647 58101 122104 87816 226200 259614 77945 116400 68425 197269 27549 36420 23591 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 23639 62033 42837 107719 25485 72553 231548 132551 56512 108333 194055 114120 73132 122671 1900339 1557419 8042030 9471634 1777202 2604750 1281632 3412640 227454 327638 774925 804851 185999 283663 158034 515191 54474 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 45703 47420 64076 169546 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 115170 109602 154370 246608 14237 20246 462490 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 67801 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 99871 44097 96482 69407 90349 5002 2875 8690 10246 74547 148857 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 9610 9682 7748 8981 9514 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 29342 83354 97686 69300 44731 68657 86523 115905 78633 80084 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+NA)+ 11903 9091 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+ 1625 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 562053 322872 158547 191773 82311 355639 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (2M+NA)+ 12612 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 23786 75946 54736 83914 30681 39909 41703 25427 63305 23500 38977 16929 54754 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 54188 31217 34967 29028 144142 178472 84029 85532 33143 107964 64153 152928 35342 41638 50023 95527 45636 140735 51257 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M+H)+ 16862 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 1176760 827365 2253387 828311 16585 13585 40301 16720 1671 816029 931625 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 36057 49118 72710 58800 5073 7933 24470 6441 6162 17934 4745 32218 5867 40498 39702 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 13839 13138 52933 38109 61458 51377 71184 34207 18517 61063 32843 29765 67140 9008 64327 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 87809 31432 82259 30400 7081 13314 29456 29649 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 1718 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 3976 26641 13201 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 4510 6112 2031 12335 6990 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+H)+ 224146 151712 143493 81896 157901 76144 68774 71719 572048 178550 672270 132312 101479 65222 103004 31388 88298 54944 545150 81455 327358 221612 128786 161615 1000170 173726 125908 70874 115047 93662 364485 197609 505782 140631 636118 144802 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 8547 5340 7977 52356 33131 NAD (CAS# 53-84-9); (M+2H)+2 6486 NAD (CAS# 53-84-9); (M+H)+ 353065 17152 861295 1309 1671013 185398 233566 14818 64710 83384 548830 165872 537020 668288 73924 397387 704767 107036 118246 73044 NAD (CAS# 53-84-9); (M+NA)+ 16643 22997 3479 8099 13538 20006 17965 11570 22065 1471 3393 1746 NAPROXEN (CAS# 22204-53-1); (M+H)+ 1184 1121 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 3663 5534 4052 1284 1102 6523 4411 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 257162 542636 389634 170333 3213 396873 444327 650294 332085 195166 264127 246026 227725 238254 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 5940 27272 15976 5742 3412 2941 1821 14620 4655 9196 6812 10586 13023 24767 12295 15393 6645 NICOTINE (CAS# 54-11-5); (M+H)+ 42430 15249 11133 4431 15488 7713 2760 14812 15150 19714 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+H)+ 2924 1378 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 4019 6241 2707 2918 4335 NONANOATE (CAS# 112-05-0); (M+NA)+ 38606 24522 4392 28523 5587 21610 9269 11949 1853 13389 4261 4468 2071 34498 16970 11723 3223 5206 6885 4095 6770 NORADRENALINE (CAS# 51-41-2); (M+H)+ 20642 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 66126 11314 5539 2527752 2560702 4614703 9484 235543 3797442 3711717 4552 NORLEUCINE (CAS# 327-57-1); (M+H)+ 28000000 36100000 36900000 2336863 4933173 4350904 5142342 8191472 10600000 4986086 5610908 4117905 4335008 5095554 8358606 77500000 2539356 5182235 1282777 47900000 5184108 6336502 6039898 7708566 2706038 3506174 4909977 4150062 46100000 4406254 5155378 NORMETANEPHRINE (CAS# 0); (M+H)+ 11483 19020 23551 29816 19680 25191 33284 17841 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 3415406 47700000 72800000 52700000 72600000 78600000 89600000 62100000 80900000 59400000 74200000 62600000 80600000 57100000 80800000 65300000 76300000 55100000 76200000 73100000 69800000 NORVALINE (CAS# 6600-40-4); (M+H)+ 2869238 1875296 2506106 1882825 1629626 70626 18900000 647922 17900000 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 12313 41135 37954 53152 55521 16207 33787 42951 2210 21445 32521 12964 20252 39398 17028 37202 41494 18553 19233 20498 25922 17480 20207 35633 64425 54988 96998 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 85004 55612 112438 12425 13033 187901 258785 30867 64935 62055 301496 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 1061 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ 3376 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ 3294 4209 5463 1463 2236 3039 4725 3984 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+ 4919 6037 5554 5900 9366 2610 8859 6742 5409 1724 3117 5345 4849 O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ 3294 4209 5463 1463 2236 3039 2484 4725 3984 O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+ 4919 6037 5554 5900 9366 2610 8859 6742 9872 1724 3117 3289 5345 4849 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 11982 8113 20792 21101 24798 3559 33594 20211 3729 22432 2163 21940 20478 7518 12615 OLEAMIDE (CAS# 301-02-0); (M+H)+ 14910 37901 49944 21585 20748 98543 41285 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 404600 641057 340588 OLEIC ACID (CAS# 112-80-1); (M+H)+ 7499 1442 3569 5032 5975 5690 5209 3961 7977 5897 3404 2645 4979 3513 3728 1827 6921 1460 2620 6238 5010 7668 6536 4708 8770 5524 4413 5920 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 336309 1149403 1219573 84684 431232 1150910 215194 1085790 228293 1098036 565145 858825 474704 44029 606486 1175386 323974 1059788 215398 70035 233111 907747 136782 1165813 320378 856389 294428 129797 113634 60484 225799 76880 364213 144044 500752 148371 71046 144730 75494 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 707691 608527 590265 790530 694860 764646 13928 13825 262016 405023 1144462 925404 460886 437725 729344 1196876 OROTATE (CAS# 65-86-1); (M+H)+ 2141 27243 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 7683507 1717 1672 1259 1966 8897 2037 2282 12800000 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 2503063 8197746 3485002 9366879 2616720 8072633 2456 5581126 11000000 1391 11500000 11300000 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 239519 619153 827992 4216 20349 6737 10394 2394 2189 3456 1977 4300 2714 1714 4069 12342 876051 835714 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 1925 1304 1886 15598 1411 7068 37422 2105 49230 2138 1590 6996 1777 1100 1226 8283 2113 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 4310 2848 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 869310 2474820 862650 2628024 1015973 2464341 483189 444247 590495 677818 1468770 2827420 678117 1281127 2657532 493618 485563 610704 769603 2522077 870456 2879198 533078 482913 1379082 2707803 862615 2216763 2335120 575824 2072283 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 1031407 1402218 988909 1627869 1143404 1527489 970422 1698064 1324264 1321871 870234 1800615 1063446 1339402 1261412 1309570 922964 1812729 1627607 1531438 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 26094 PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ 10594 19319 17026 728401 629667 2038 21336 12780 657202 29570 742761 567591 606839 558004 779943 604461 18534 28286 705645 613345 697797 20400 19093 18655 29490 14567 566574 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 6809 2159 1703 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 3226 2159 1703 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 3415406 47600000 72200000 52700000 72600000 78600000 62300000 80400000 59100000 74200000 62800000 81200000 56900000 81200000 11181 65400000 76700000 55200000 76200000 73000000 69700000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 467968 287106 400532 324172 443294 338908 290528 274749 550944 384707 398081 411946 429368 335660 383564 282014 434914 177629 551113 340012 734407 732066 628653 517865 701333 457717 416549 338564 376156 518541 413762 560528 567051 340257 261989 331636 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 30030 2738 32899 6196 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 4872 2885 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+[-H2O] 37319 58425 24945 68629 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 1226 PHTHALATE (CAS# 88-99-3); (M+H)+ 4726 7205 3667 11143 5215 6571 4290 12166 8868 13658 2765 12638 8244 4446 2312 15178 9333 8091 PHTHALATE (CAS# 88-99-3); (M+NA)+ 49155 88778 37584 100794 93097 63013 124048 1004 59029 7114 32515 116738 52330 123455 72031 112691 45142 118237 83339 80741 PINITOL (CAS# 10284-63-6); (M+NA)+ 1400 PIPECOLATE (CAS# 535-75-1); (M+H)+ 186670 104191 406886 105994 100105 278430 435328 415593 736941 114163 124145 511580 39716 150822 109584 345983 616494 393525 605539 511502 606466 199573 106514 152157 107281 314709 81497 329049 698093 457005 614818 122138 125002 149058 116808 121830 509596 489704 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 3762 4225 4638 2803 5615 498298 14593 3523470 3023229 4293006 5119628 8810 8294 488318 5637888 5040981 5895845 7040319 7214073 2745202 2364 3152 7041 PREGNENOLONE (CAS# 145-13-1); (M+H)+[-H2O] 1033 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 6486 2002 8120 3616 5321 2164 6279 3447 4840 5686 8323 1534 1323 5991 1754 6690 3190 7056 1610 2538 3747 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 4177 PROGESTERONE (CAS# 57-83-0); (M+H)+ 4023 1320 2482 3853 4416 2288 2701 1508 2578 4911 PROLINE (CAS# 147-85-3); (M+H)+ 156353 120791 809650 1343709 1015175 1457716 30868 42313 215367 526894 48079 96849 261796 428817 106504 113041 26658 121655 11418 104483 10231 4746 1380 35969 26274 118977 30391 139672 25196 74823 2916 13365 1729 1419758 19621 1446453 PROLINE (CAS# 147-85-3); (M+NA)+ 25793 4179 22430 41860 8138 23788 34364 8325 9888 3446 12624 23489 48946 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 3982 250943 232725 156270 366203 119327 318823 17974 152723 259890 85725 311426 196684 321300 122075 24634 245508 268023 182668 263407 296984 295505 102764 20738 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 7859 2850 60609 37177 5827 23927 37513 11822 18009 29278 36580 2421 2216 77547 1070 18360 60098 22837 63717 56225 23980 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 97926 16512 81237 25215 21310 6621 24150 30310 31106 79341 27024 20228 26776 22635 80429 102560 26181 9827 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 19216 PTERIN (CAS# 2236-60-4); (M+H)+ 1819 1281 3851 PUTRESCINE (CAS# 110-60-1); (M+H)+ 4879 4400 6017 3299 1755 4599 4676 1658 4102 1677 6661 12519 6446 6951 6441 1434 PUTRESCINE (CAS# 110-60-1); (M+NA)+ 2445 5704 3852 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 9101 8092 26538 5575 5861 6581 5276 3932 3930 2750 7768 12890 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 116259 1079490 3479 6673 131980 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 111052 50915 80284 154305 156354 3100 20642 118690 49229 QUINATE (CAS# 77-95-2); (M+NA)+ 106766 179072 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 16716 8820 18223 1065 21401 26033 180091 60697 44096 22657 32019 24883 102108 203312 62218 33573 41174 23624 12940 13118 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 17847 3194 12407 10666 22231 7108 11265 23675 2546 26231 20227 20183 22094 26353 80486 37764 16508 39667 14479 27810 5159 76408 38775 21652 42038 29073 11511 9037 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+ 9663 45003 190746 191663 291024 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 2824 194312 17462 108740 88294 24318 2600 16397 36146 59160 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 228668 95075 195999 59537 467730 90919 93977 49319 370745 46164 993030 45895 625979 112071 1154677 67205 160485 114640 167387 39794 116850 46014 176429 70380 965317 65291 624720 89603 391417 34142 143735 54839 146381 112766 547368 149643 66124 76530 70037 RAFFINOSE (CAS# 512-69-6); (M+K)+ 3540 4039 1674 3896 3316 4365 2068 4055 24519 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 54765 25102 50384 35383 49676 37472 19534 50045 51354 RIBITOL (CAS# 488-81-3); (M+H)+ 7010 3449 5558 25167 2482 RIBOFLAVIN (CAS# 83-88-5); (2M+NA)+ 13662 246066 53127 1595 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 141857 268947 393590 234219 149386 126730 644768 1010188 1776263 192986 466992 609806 129002 89814 108765 216373 160353 289685 258314 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 153022 367518 388883 334512 156695 188046 1329074 260334 709006 205067 131136 100947 101190 193524 142629 416771 365366 RIBOSE (CAS# 50-69-1); (M+NA)+ 113737 245062 313825 6165 1037 378852 358227 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 3159 1244 2428 1965 ROSMARINIC ACID (CAS# 20283-92-5); (2M+NA)+ 1234 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 2767 11528 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 8998 82759 14005 14108 14452 9534 3342 31913 6879 40199 4151 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 34202 34095 39886 86191 125522 130272 4978 2253 SARCOSINE (CAS# 107-97-1); (M+H)+ 49231 56523 10219 3350 81254 13905 89567 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 4603 14416 2757 8435 SERINE (CAS# 56-45-1); (M+H)+ 34351 31803 4915 28426 56191 1953 64580 62598 SEROTONIN (CAS# 50-67-9); (M+H)+ 6264 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 123229 13911 2828 16355 6659 6111 29224 29611 7211 13494 45804 SPERMIDINE (CAS# 124-20-9); (M+H)+ 37149 317587 38392 190879 57753 323584 25264 338142 2797836 275907 121092 229133 1364155 359239 44474 116575 380612 348473 225399 418919 59483 417100 285017 209591 58882 216612 77687 234643 513067 307090 121169 406087 432204 97672 140616 207722 2802448 2387402 2410001 SPERMIDINE (CAS# 124-20-9); (M+NA)+ 2427 2585 SPERMINE (CAS# 71-44-3); (M+H)+ 11914 9524 13938 9484 17379 17094 6763 9729 17266 1678 4237 7529 10099 SPHINGANINE (CAS# 764-22-7); (M+H)+ 1810 1282 1375 2956 1642 6401 1252 3766 1507 1357 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 25829 17281 17629 5454 7148 51652 18904 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 22074 STACHYOSE (CAS# 54261-98-2); (M+K)+ 10780 3896 2034 1539 19620 1693 13030 3716 63477 2984 22586 2614 1762 8655 15805 6911 56312 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 49266 7266 11343 1390 78299 1427 2741 1956 8602 1257 7752 3868 33784 2317 39028 5468 18649 4993 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 4991 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 22443 9283 8446 1392 3500 18672 16968 10379 SUCROSE (CAS# 57-50-1); (M+NA)+ 249917 619153 827992 4216 24328 6737 10394 2394 2189 5931 1977 6388 2714 1714 4069 12342 1854 876051 835714 TAURINE (CAS# 107-35-7); (M+K)+ 142062 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 10081 22883 16220 10141 19131 11771 17467 24944 14500 34836 31995 7151 11799 20319 13897 28908 6695 12271 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 1770 2160 2775 1270 1442 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 33325 1175 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 20840 3801 30094 41275 8588 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 5040 30402 23266 7649 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 6147 16302 2648 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 17224 16130 25269 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 26094 THIAMIN (CAS# 59-43-8); M+ 142079 79064 169082 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 15369 32299 29434 17745 20342 15794 12098 THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+ 12470 10431 10701 14403 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 130120 76791 52230 34881 53179 108157 12444 5321 24069 3865 115966 16334 32018 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 3982 250943 232725 156270 366203 119327 318823 17974 152723 259890 85725 311426 196684 321300 122075 24634 245508 268023 182668 263407 296984 295505 102764 20738 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 57502 47507 34940 88048 34141 49179 16551 57526 40540 37301 18913 11433 33196 56946 31936 36266 THYMIDINE (CAS# 50-89-5); (M+H)+ 24359 32238 82564 30854 86663 43774 69178 46013 64543 53088 THYMINE (CAS# 65-71-4); (M+H)+ 26571 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+H)+ 29424 37518 220418 140714 131259 217916 155230 32804 44015 26379 152588 25213 106586 51435 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 9333 14846 32919 34601 39798 THYROXINE (CAS# 51-48-9); (M+H)+ 4004 2353 5111 2000 1874 1273 2074 3866 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+H)+ 14020 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 6330 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 96669 120397 101969 247045 16238 43691 TRIIODOTHYRONINE (CAS# 6893-02-3); (M+H)+ 40732 31314 39229 19485 30165 24106 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 2116 3626 3187 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 16326 35070 45554 36028 52137 26841 62716 42653 3881 36243 31861 103009 42952 11811 5790 25920 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 24900000 38400000 22500000 41100000 28100000 40300000 40200000 36700000 42500000 30800000 43900000 35000000 27400000 40100000 26000000 28900000 19700000 27200000 14500000 15200000 8071210 31500000 31800000 30200000 27900000 27200000 14071 40900000 30900000 37700000 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 413354 236592 309871 272422 448043 271383 279483 289186 308206 91755 34429 16307 17451 294813 304810 TYRAMINE (CAS# 51-67-2); (M+H)+ 5418 1053096 4370 14457 22705 7769 708193 1418 TYROSINE (CAS# 60-18-4); (M+H)+ 17900000 24108 14200000 13400000 25139 37199 234924 11600000 28091 19800000 TYROSINE (CAS# 60-18-4); (M+NA)+ 36535 27935 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] 4723 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 1376 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 5691 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 1376 7669 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 1320 27243 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+[-H2O] 2310 6368 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+H)+ 7175 4319 4773 6269 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+NA)+ 2418 6535 1673 5338 4204 7729 2426 2262 1670 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 59860 1280 2407 3259 UROCANATE (CAS# 104-98-3); (M+H)+ 14126 57586 URSODIOL (CAS# 128-13-2); (M+NA)+ 35893 32665 35190 32550 38753 31662 109993 73235 42910 86436 29013 35192 54528 72073 29752 33183 41023 63733 39745 72847 63478 83302 44358 41418 37292 36090 41763 73481 41213 66955 66169 72592 32407 28608 45417 38100 34731 73173 30423 VALINE (CAS# 72-18-4); (M+H)+ 2869238 1875296 2506106 1882825 70626 18900000 647922 17900000 VALINE (CAS# 72-18-4); (M+NA)+ 42699 36119 38730 36882 14300 3037 21218 27271 30470 49664 43918 XANTHINE (CAS# 69-89-6); (M+H)+ 1189702 1264179 46897 621384 616886 XANTHOSINE (CAS# 146-80-5); (M+H)+ 91768 38838 86790 115156 48208 82885 297918 115214 65270 80651 46908 15803 340358 119321 59405 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 3176 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+ 17261 9433 9435 15719 18423 13827 15418 13881 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 3943 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 8463949 6166212 8382166 6810359 7740257 5701248 7258091 7297001 7101263 7439272 5280585 7038996 4456392 7614785 7474300 6296266 6998894 1199816 5618019 5219862 6770723 7381622 7021081 6630423 5730956 207739 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)+ 176.0963 1.701 854019 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 179.0958 1.395 7157331 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.063 0.949 440473 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+NA)+ 198.063 0.656 440473 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+ 158.0322 0.897 1149667 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 153.0779 0.859 4581 1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMIDE (CAS# 3031-94-5); (M+H)+ 338.0616 0.651 65110 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0475 0.91 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1151 2.925 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0724 0.836 457 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2893 22.838 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2943 22.709 5283468 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 122.0739 2.873 7409 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+H)+[-H2O] 188.1406 13.581 6991989 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1415 13.568 6991989 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 330.2199 16.852 6166 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3335 22.23 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3334 22.279 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5895 25.545 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5952 25.564 18631368 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+NA)+ 330.2219 17.882 6238 17BETA-HYDROXYANDROSTAN-3-ONE (CAS# 521-18-6); (M+NA)+ 290.2246 18.751 10635 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3192 22.765 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.313 22.68 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3214 22.469 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+H)+ 307.0577 0.687 13945 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0962 1.79 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0865 1.824 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0834 2.102 65058 2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M+H)+ 103.063 1.424 22316286 2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+ 103.0636 0.817 21889526 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 118.0639 3.533 853180 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0478 1.749 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 146.0568 3.6 12046 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H2O] 146.0587 3.872 12046 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.059 3.57 12046 2-METHYLMALEATE (CAS# 498-23-7); (M+NA)+ 130.0275 2.113 643798 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0692 0.996 9023 2-METHYLPROPANOATE (CAS# 79-31-2); (M+NA)+ 88.0527 3.091 6590 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 102.0327 0.699 58 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3917 22.853 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3922 22.904 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 814.6963 27.885 44260127 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6937 27.872 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 402.3464 22.888 65094 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3477 22.958 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0544 0.683 66535 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0411 1.303 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0639 1.823 64956 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.054 1.889 1662 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0417 2.965 86 3-METHOXYTYRAMINE (CAS# ); (M+H)+ 167.0938 1.992 1669 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 146.0568 3.6 12284 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O] 146.0592 3.82 12284 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.059 3.57 12284 3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+ 84.0579 2.703 61020 3-METHYL-2-OXINDOLE (CAS# 1504-06-9); (M+H)+ 147.0682 9.197 150923 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 149.0708 0.738 1673 3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+ 149.069 0.632 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0745 5.618 12292 3-PHOSPHOGLYCERATE (CAS# ); (M+H)+ 185.9918 0.511 439183 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.054 1.018 111 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+[-H2O] 132.0536 0.773 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2555 20.738 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); M+[-HSO4] 368.1692 14.733 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0752 1.849 18189 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0479 2.798 978 4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+ 103.0632 0.844 119 4-COUMARATE (CAS# 501-98-4); (M+H)+ 164.0462 6.576 637542 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 164.0479 6.932 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0437 5.057 3845 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0645 3.897 62348 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0587 0.879 440015 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 122.0377 4.972 126 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0529 2.055 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 251.1031 2.783 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0916 4.486 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0874 4.481 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0587 0.791 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.059 0.632 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0789 0.588 138 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 361.111 12.245 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.059 4.114 1826 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+H)+ 142.0367 0.973 78168 5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+NA)+ 142.0392 0.644 78168 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M+H)+ 220.0837 1.738 439280 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0866 1.806 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 459.1893 3.574 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0432 1.216 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0523 2.087 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3545 24.608 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0745 5.716 385 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M+NA)+ 139.0275 1.835 72924 ABRINE (CAS# 526-31-8); (M+H)+ 218.1066 3.657 160511 ACETOACETATE (CAS# 541-50-4); (M+NA)+ 102.0318 2.527 96 ACETOACETYL-COA (CAS# 1420-36-6); (M+H)+ 851.1328 21.184 92153 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1176 3.895 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0555 0.872 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0962 1.79 60961 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 427.0333 1.002 6022 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 347.0636 1.446 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0656 1.428 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 427.0159 0.585 10238 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 146.0566 3.6 196 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.059 3.57 196 ADP-RIBOSE (CAS# ); (M+H)+ 559.0771 0.573 33576 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0741 1.043 33576 ADP-RIBOSE (CAS# ); (M+NA)+ 559.0738 0.579 33576 ADPGLUCOSE (CAS# ); (M+H)+ 589.087 0.882 16500 ADPGLUCOSE (CAS# ); (M+NA)+ 589.0784 0.582 16500 AGMATINE (CAS# 2482-00-0); (M+H)+ 130.1207 0.568 199 AHBA (CAS# 76045-71-1); (M+H)+ 153.0411 1.303 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0485 1.122 5950 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0651 1.754 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 260.0304 0.662 123912 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.222 22.771 5280934 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 430.3808 24.506 14985 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 290.223 19.785 5879 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 137.0478 5.134 227 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0536 0.675 66308 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 312.3039 23.327 10467 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0326 1.068 54670067 ASPARAGINE (CAS# 70-47-3); (M+H)+ 132.054 0.462 6267 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0523 0.649 6267 ASPARTATE (CAS# 56-84-8); (M+H)+ 133.0381 0.71 5960 ASPARTATE (CAS# 56-84-8); (M+NA)+ 133.0373 0.631 5960 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1037 10.755 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1063 10.743 2266 BENZOATE (CAS# 65-85-0); (M+H)+ 122.0377 4.972 243 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0478 0.676 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 240.1213 0.711 112072 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 240.1235 0.729 112072 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 342.1157 0.7 439186 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1182 0.676 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0789 0.49 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0783 0.665 247 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.2492 18.46 5280353 BIOTIN (CAS# 58-85-5); (M+H)+[-H2O] 244.0879 6.347 11966127 BIOTIN (CAS# 58-85-5); (M+NA)+ 244.0898 6.269 11966127 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2793 23.109 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.278 23.112 8343 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 498.1135 0.937 90657696 BOC-LYS-OH (CAS# 13734-28-6); (M+H)+ 246.1589 4.698 2733284 BOC-PRO-OH (CAS# 15761-39-4); (M+NA)+ 215.1154 11.959 85083 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5025 23.032 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.5031 23.005 46891735 CADAVERINE (CAS# 462-94-2); (M+NA)+ 102.1151 0.578 273 CAFFEATE (CAS# 331-39-5); (M+H)+[-H2O] 180.0409 5.362 1549111 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0807 5.874 2519 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3304 22.63 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1069 0.664 439224 CARNOSINE (CAS# 305-84-0); (M+NA)+ 226.1083 0.636 439224 CATECHOL (CAS# 120-80-9); (M+H)+ 110.0378 2.677 289 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1182 0.677 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2847 20.357 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3545 24.608 5997 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 466.3105 23.698 65076 CHOLINE (CAS# 62-49-7); M+ 104.1076 0.642 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0677 0.81 1014 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 148.0513 11.52 444539 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2563 22.927 5282761 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2532 22.958 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1125 3.905 688597 CITRAMALATE (CAS# 2306-22-1); (M+NA)+ 148.0385 1.514 441696 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 192.0262 1.056 311 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0277 1.026 311 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0956 0.701 9750 CMP (CAS# 63-37-6); (M+H)+ 323.0507 0.682 6131 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.2102 13.826 5754 CREATINE (CAS# 57-00-1); (M+H)+ 131.0701 0.686 586 CREATININE (CAS# 60-27-5); (M+H)+ 113.06 0.756 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.0617 0.695 71309782 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 84.0578 3.17 8452 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0681 0.659 439258 CYSTATHIONINE (CAS# 56-88-2); (M+NA)+ 222.0654 0.637 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0255 0.866 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0235 0.644 6857538 CYTIDINE (CAS# 65-46-3); (2M+H)+ 243.0837 0.89 6175 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0877 0.715 6175 CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+ 403.0203 0.7 6132 CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+NA)+ 403.022 0.639 6132 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 488.111 0.576 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ 488.1106 0.596 13804 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0438 0.806 597 CYTOSINE (CAS# 71-30-7); (M+NA)+ 111.0436 0.844 597 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.0536 0.721 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 179.079 0.684 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 179.0786 0.631 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 179.0799 0.699 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+ 179.0796 0.615 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 179.079 0.684 439213 D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+ 179.0796 0.615 439213 D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M+H)+ 259.0356 0.769 3330962 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 260.0304 0.674 5958 D-GLUCURONOLACTONE (CAS# 32449-92-6); (M+NA)+ 176.0331 0.732 439782 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.0536 0.675 65550 D-MANNOSAMINE (CAS# 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5757 ETHYL 3-UREIDOPROPIONATE (CAS# 198879-21-9); (M+H)+ 160.0832 3.674 3613685 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.0431 3.006 11756 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0568 8.291 445858 FERULATE (CAS# 1135-24-6); (M+H)+[-H2O] 194.0572 8.158 445858 FERULATE (CAS# 1135-24-6); (M+NA)+ 194.0578 8.252 445858 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 785.159 6.47 643975 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.063 0.701 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 182.0799 0.529 11850 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2O] 182.0784 0.603 11850 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 182.0807 0.655 11850 GALACTURONIC ACID (CAS# 91510-62-2); (2M+NA)+ 194.0434 0.631 84740 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.0432 0.609 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0373 2.093 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.0647 1.102 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0636 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146.059 3.57 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.065 0.648 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.084 0.685 64969 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (2M+NA)+ 221.0921 0.716 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 221.092 0.719 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 221.0908 0.776 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 221.0921 0.712 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 221.092 0.719 53477792 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 221.0921 0.712 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1016 7.917 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1025 7.98 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.0655 1.327 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 189.0642 1.337 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0623 1.524 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0626 4.105 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0611 4.076 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0625 4.102 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0529 0.851 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0536 0.666 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0523 0.642 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0583 1.232 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0575 1.319 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0483 0.848 65065 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+NA)+ 324.0447 3.211 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (2M+NA)+ 173.1062 7.17 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1055 7.201 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1058 7.21 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 207.0901 7.749 74839 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0904 7.751 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 221.092 0.719 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 221.0908 0.776 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0921 0.712 35717 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 309.1068 0.578 439197 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1071 0.677 439197 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+ 218.1034 4.676 903 N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+NA)+ 218.1037 5.002 903 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H)+ 174.0644 0.656 99715 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1165 0.981 92907 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (2M+NA)+ 279.1334 5.072 13998612 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0995 7.96 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0986 7.958 13017 N-ETHYLMALEIMIDE (CAS# 128-53-0); (M+H)+ 125.0486 3.551 4362 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0529 0.709 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0523 0.642 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0691 2.054 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0465 0.726 5570 N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+ 174.1162 4 6088 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 339.2766 22.763 6436908 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 339.2785 22.557 6436908 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+H)+ 203.1174 7.844 92180 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+NA)+ 203.1184 7.867 92180 NAD (CAS# 53-84-9); (M+2H)+2 663.113 1.05 5893 NAD (CAS# 53-84-9); (M+H)+ 663.1129 1.029 5893 NAD (CAS# 53-84-9); (M+NA)+ 663.1144 1.029 5893 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0945 15.753 156391 NAPROXEN (CAS# 22204-53-1); (M+NA)+ 230.095 15.76 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0489 1.184 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+NA)+ 334.0559 0.543 14180 NICOTINE (CAS# 54-11-5); (M+H)+ 162.1165 1.465 157672 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+H)+ 744.0668 1.562 52942300 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 744.0529 1.393 52942300 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1316 13.152 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.075 0.899 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0724 0.823 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0953 1.739 21236 NORMETANEPHRINE (CAS# 0); (M+H)+ 183.0898 2.595 688100 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0906 2.519 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0797 0.82 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0797 0.615 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1157 0.988 18230 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 185.0074 0.737 106 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ 185.0093 1.003 106 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ 185.0103 0.644 106 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+ 185.0098 0.637 106 O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ 185.0103 0.643 68841 O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+ 185.0084 0.637 68841 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.075 0.647 439406 OLEAMIDE (CAS# 301-02-0); (M+H)+ 281.2712 22.632 5283387 OLEAMIDE (CAS# 301-02-0); (M+NA)+ 281.2713 22.626 5283387 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2542 22.504 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2563 22.521 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1294 1.322 7018721 OROTATE (CAS# 65-86-1); (M+H)+ 156.0173 1.001 967 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1581 1.413 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1537 1.362 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1182 0.678 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3352 21.335 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3355 21.337 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1119 3.294 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1123 3.296 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0656 4.499 4687 PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ 121.0898 2.857 1001 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0521 3.902 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 136.0521 3.902 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0798 2.514 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0797 2.503 6140 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+ 167.095 1.101 6041 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 137.0838 1.501 1000 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+[-H2O] 137.0832 2.108 1000 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 108.0688 3.487 7516 PHTHALATE (CAS# 88-99-3); (M+H)+ 166.0262 4.924 1017 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.0278 4.929 1017 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0809 0.689 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0788 0.634 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0781 0.777 849 PREGNENOLONE (CAS# 145-13-1); (M+H)+[-H2O] 316.2386 20.527 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1001 0.559 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 162.1007 0.652 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2232 19.827 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0632 0.592 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0644 0.637 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2233 16.756 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 352.2226 16.846 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2222 16.763 5280360 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 562.2614 22.859 4971 PTERIN (CAS# 2236-60-4); (M+H)+ 163.0502 1.737 73000 PUTRESCINE (CAS# 110-60-1); (M+H)+ 88.1002 0.514 1045 PUTRESCINE (CAS# 110-60-1); (M+NA)+ 88.0993 0.566 1045 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0571 1.162 1050 PYRIDOXAMINE (CAS# 85-87-0); (M+H)+ 168.0882 0.679 1052 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.075 1.12 1054 QUINATE (CAS# 77-95-2); (M+NA)+ 192.0627 1.087 6508 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.0534 7.685 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0538 7.686 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+ 302.2444 22.06 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 302.2447 22.049 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2465 22.115 79050 RAFFINOSE (CAS# 512-69-6); (M+K)+ 504.1736 0.618 439242 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.172 0.721 439242 RIBITOL (CAS# 488-81-3); (M+H)+ 152.068 0.778 94154 RIBOFLAVIN (CAS# 83-88-5); (2M+NA)+ 376.1384 7.619 493570 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1393 7.619 493570 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.1402 7.617 493570 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0536 0.74 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 230.0205 0.675 439167 ROSMARINIC ACID (CAS# 20283-92-5); (2M+NA)+ 360.0854 10.297 639655 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1226 1.493 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1365 0.678 34755 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0529 6.367 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0478 0.676 1088 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 247.9306 0.52 115119 SERINE (CAS# 56-45-1); (M+H)+ 105.0432 1.002 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.0963 1.742 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1051 0.649 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1578 0.521 1102 SPERMIDINE (CAS# 124-20-9); (M+NA)+ 145.1578 0.574 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.2147 0.572 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2958 20.806 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2804 20.442 5280335 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 299.2811 20.49 5280335 STACHYOSE (CAS# 54261-98-2); (M+K)+ 666.2158 0.749 439531 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2271 0.726 439531 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 174.088 8.243 10457 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0909 8.277 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1182 0.676 5988 TAURINE (CAS# 107-35-7); (M+K)+ 125.0138 0.362 1123 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.293 18.429 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2905 18.32 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (2M+H)+ 483.3016 22.036 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.3047 21.84 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.2992 21.746 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3066 21.873 439763 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0649 3.609 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0656 4.499 2153 THIAMIN (CAS# 59-43-8); M+ 265.1131 0.662 1130 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 265.1113 0.674 1130 THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+ 344.0719 0.665 3382778 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0582 0.849 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2337 16.756 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 370.2341 16.73 5283137 THYMIDINE (CAS# 50-89-5); (M+H)+ 242.0924 2.455 5789 THYMINE (CAS# 65-71-4); (M+H)+ 126.0422 1.755 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+H)+ 362.168 1.401 638678 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.1717 1.523 638678 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6864 16.18 5819 TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+H)+ 192.091 0.967 107963 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0587 0.847 5810 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0327 1.105 14925 TRIIODOTHYRONINE (CAS# 6893-02-3); (M+H)+ 650.7941 14.076 5920 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.0739 0.688 1146 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 160.1007 3.769 1150 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0906 3.615 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0915 3.628 6305 TYRAMINE (CAS# 51-67-2); (M+H)+ 137.0851 1.37 5610 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0755 1.416 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0742 1.31 6057 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] 607.0848 1.224 23724461 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 607.087 1.009 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.0785 1.327 445675 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 607.0864 1.308 445675 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 156.0173 1.001 6971263 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+[-H2O] 156.0162 0.982 6971263 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+H)+ 324.0378 0.757 6030 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+NA)+ 324.0383 0.904 6030 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 324.0378 0.91 6030 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0439 1.076 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2922 21.698 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0797 0.8 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0783 0.74 6287 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0348 1.279 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0783 2.303 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.077 2.416 64959 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+ 364.0402 1.244 73323 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0373 4.64 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1125 3.905 449093 METABOLITES_END #END