#METABOLOMICS WORKBENCH araskind_20170619_110333 DATATRACK_ID:987 STUDY_ID:ST000692 ANALYSIS_ID:AN001069 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 NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Sample 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 (-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)- 22186 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 27055 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 2830 3398 1180 1578 1316 2186 4290 5450 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 865372 2969432 139016 225506 24971 65965 27441 93972 65354 37501 107676 55710 50547 44343 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 1914 2806 29044 23103 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)- 4628 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 5234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- 2023 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 61762 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 23029 2426 6478 1695 13776 6564 3514 1676 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 2346 2152 2257 2015 3505 2831 1040 5208 3723 9626 9428 2804 1329 3271 3462 5870 4522 3868 2620 2894 2719 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 5458 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 1042 3623 3712 2759 21668 28786 14061 27817 53859 8962 26222 35273 52576 27849 22230 53635 2588 13338 2428 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 29465 27518 94468 85705 13300 432942 85717 4240500 12411 2337119 21691 3600815 38255 1775663 13407 2915653 57751 3478958 64477 1167292 39571 2584320 43737 2238067 65995 742936 32707 303944 72062 48300 46911 2195958 55080 2972312 42974 53995 252552 89519 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 17863 15847 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 5251 682582 656011 37688 158847 8010 260907 82363 12429 46266 69259 565786 17623 223581 15816 6707 14440 268799 355702 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 20751 11152 6563 2835 15973 2003 1264 11222 5446 7867 2834 32255 2410 12485 6702 16409 6731 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 1525 6343 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)- 3144 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- 121614 158176 70115 141937 59713 37471 227283 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 30644 59542 10933 20283 46446 2760 71268 10620 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 357050 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 44347 19907 5233 22004 24741 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 515017 443118 722575 1202569 1206157 88061 185051 285419 359781 343750 524409 164658 185237 178495 183392 237727 258378 219929 521946 189762 199431 225659 258851 262726 339793 181107 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 129483 233628 79070 151175 6255 17315 32723 10646 17243 17593 30398 17447 2456 20965 14683 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 49820 24265 45587 65469 122164 132808 31061 15692 99618 18196 117153 55893 107666 95424 3323 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 10775 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 301966 227454 19152 3451 69889 5543 279369 322882 296936 443023 290379 448218 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 124370 126150 104831 136157 34714 20370 102443 23241 145012 67737 113900 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 13516 10183 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 1493 10438 4879 4614 2047 4691 3044 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 5906 1493 13612 1707 11192 18341 24096 19770 26802 56095 33197 14424 1091 26294 86533 1105 3'-CMP (CAS# 63-37-6); (M-H)- 192116 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- 1971 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 70388 184086 7223 13820 42827 36220 14580 12557 21473 19893 25181 50440 61877 22565 28222 22707 38251 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)- 7741 5667 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- 5035 3197 1319 8841 3302 4489 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 309174 268762 285206 333601 331715 268915 236066 527075 387048 47588 308679 334510 28585 401412 318464 379929 223646 417378 260544 414194 428289 142062 179049 129420 206982 130712 378478 336206 321440 418196 297976 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 8298 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 1252 1510 1378 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)- 55484 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 27340 57842 71657 167240 56397 96404 2831 651349 42864 199874 70090 94687 58030 265412 132259 261841 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 2839 4724 7249 9303 3870 2204 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 8947 9450 6666 6783 5864 2343 4274 7235 3381 7931 3914 5761 8136 5950 5463 7814 4525 4767 3768 7527 10396 7843 7667 7243 5598 5825 5770 6184 6319 2464 5763 4844 6916 9133 8345 3711 5281 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)- 10536 15922 12902 27998 3-OXALOMALATE (CAS# 89304-26-7); (M-H)-[-H2O] 1838 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 36791 279073 605384 103382 491784 521730 27377 509678 178101 685818 602190 601884 1016984 287896 315286 114154 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 141308 124877 115408 244659 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 3646 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 18864 24072 58753 14582 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 197468 17748 63623 163221 225195 187160 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 1070969 570591 703906 1029230 4-COUMARATE (CAS# 501-98-4); (M-H)- 2872 1154802 1023438 12828 823354 805599 6256 8516 10945 6426 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 1979 4353 11468 16484 9386 1559 27522 21194 18229 5083 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 16288 23126 31146 23971 22932 23492 23611 12959 14076 31344 22048 30637 28633 46395 50831 39075 25080 44324 28060 41378 34297 19369 15139 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 13173 23213 9696 4091 2207 11419 14965 5499 6843 1318 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 1156427 2930268 341264 878275 95051 310093 65965 223451 185227 288545 266179 484157 201214 92169 148342 323718 107676 152286 275595 81329 50547 44343 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 1155978 2929172 355321 878275 95051 310093 65965 223451 184915 288545 266179 484157 201214 92169 148342 323718 107676 152286 81329 50547 44343 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 45344 70693 38709 170735 31671 61740 14840 1919 81800 5547 24004 83942 45140 101804 95946 142894 104100 3320 101460 29040 24369 30087 18890 2161 26992 161070 41744 7327 37728 15626 31919 16395 108336 17953 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 28130 3232 10219 3737 4834 8833 4511 7975 7538 11975 7544 7490 11729 5706 4782 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 4596 35763 40656 16976 27039 19208 20490 31311 12202 28452 31909 27677 33400 26200 26629 26476 32612 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 6145 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 95509 131941 363028 128250 11967 138709 164589 27061 78136 103577 159379 71729 62782 94818 73419 148282 83081 95392 168443 150896 190946 104737 82018 139825 72802 141301 81967 128383 164092 111655 200189 8841 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M-H)-[-H2O] 6635 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 9156 40184 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 195512 315448 191484 165832 182096 46299 318357 717904 680957 268195 329718 614669 503189 647106 627247 567959 776332 1027743 604873 333176 431678 316389 428445 305204 343771 1110178 1470844 332324 184812 273666 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 56702 60709 162666 86014 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 43490 251772 278648 58023 102766 21795 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 47043 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 16600000 14800000 15700000 13200000 15400000 12300000 23500000 20900000 1327150 12000000 13900000 25900000 19500000 20800000 20400000 29100000 19600000 18800000 16400000 9933783 17200000 24500000 19000000 25700000 21500000 25400000 21500000 17300000 15900000 17600000 15400000 13300000 16200000 13300000 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 8947 9450 6666 6783 5864 2343 4274 7235 3381 7931 4558 4994 8136 5950 5463 7814 4525 4767 3768 7527 10396 7843 7667 7243 5598 5825 5770 6184 6319 2464 5763 10819 6916 9133 8345 3711 5281 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 3058 1070 8542 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 12844 15842 3693 38301 ACETOACETATE (CAS# 541-50-4); (M-H)- 7748 8974 5787 2459 13445 6275 5487 6794 5879 12735 5583 5771 1958 21997 1007 17707 2068 20861 6797 13105 1511 6469 17937 1323 14845 ACETOACETYL-COA (CAS# 1420-36-6); (M-H)- 1015 ADENINE (CAS# 73-24-5); (M-H)- 275528 ADENOSINE (CAS# 58-61-7); (M+CL)- 44119 120954 158176 70115 113264 56467 37493 227283 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 94407 328494 11724 950692 773998 72762 203447 33805 273006 165795 59449 286230 41550 119042 100671 311528 144886 500967 27636 472286 97004 220827 94952 1325681 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ 3889 14044 10681 6249 5275 2886 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 239772 1139 261204 417768 1859 94092 28438 2727593 114825 93964 2117567 159385 246882 795352 212246 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 13650 13421 14151 2590 3974 1144 ADP-RIBOSE (CAS# ); (M-H)- 116266 1901 2786 49526 2467 2711 6292 4191 ADPGLUCOSE (CAS# ); (M-H)- 2982 65193 AHBA (CAS# 76045-71-1); (M-H)- 7741 5667 ALDOSTERONE (CAS# 52-39-1); (M-H)- 1449 ALLANTOIN (CAS# 97-59-6); (M-H)- 1496 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 312612 268762 282781 333601 331715 268915 234715 177987 524669 387048 49759 232960 227353 228893 311004 408471 318464 384343 273834 413169 264082 376790 414194 428289 142062 486670 171790 345869 206982 130712 377862 184423 336206 146280 328877 418196 297976 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 1250506 1468177 654091 990570 976763 10139 2468 7675 334040 283342 1076697 639902 972507 490732 1813 10410 1294867 1105644 627594 866886 707158 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 49820 24265 45587 65469 122164 129555 31061 15692 99618 18196 117153 55893 107666 95424 1897 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 292883 106427 103584 113626 102881 102120 99950 141281 280551 110976 213454 129232 142023 146774 191878 110767 85054 196117 150606 92792 74335 140942 125628 173727 98159 75008 147850 74110 105848 93377 132360 147028 95134 547514 202386 153148 169097 142610 ARABITOL (CAS# 7643-75-6); (M+CL)- 591771 488979 3323 4840 163226 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 1255 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 1231 1311 1461 3074 3466 29362 7396 2483 30000 4230 4527 1390 39634 3580 3800 2679 11243 1727 53031 4015 1888 36668 1272 27875 3435 3018 3761 6398 1427 8942 1702 1467 2676 1157 ARACHIDONATE (CAS# 506-32-1); (M-H)- 4240182 244408 1767 1919 1455493 128552 110118 457336 3096185 806773 814705 153302 1986230 795474 630237 191250 2549711 681821 1995409 682917 2454868 863645 2835725 169200 950530 171718 57383 14911 63157 10689 24411 8507 24441 39071 4938 243743 462021 258997 ASPARAGINE (CAS# 70-47-3); (M-H)- 245307 ASPARTATE (CAS# 56-84-8); (M-H)- 77287 38601 36732 96824 37078 1242251 179965 61894 42525 358331 24339 19079 302683 114722 106351 205937 103799 42563 30172 65055 196345 114403 278647 227553 54476 52077 99462 AZELAIC ACID (CAS# 123-99-9); (M-H)- 67487 46402 51451 43388 55649 36055 57242 73932 150183 92901 61882 33861 126791 114444 49718 48876 178211 80672 98886 96189 125580 180205 74719 56204 78217 49210 177227 80515 136192 84684 148573 145705 46235 55483 56861 40119 69308 45464 37387 BEHENIC ACID (CAS# 112-85-6); (M-H)- 4191 1937 2718 3157 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 13173 23213 4091 2207 11419 5499 6843 1318 BETA-ALANINE (CAS# 107-95-9); (M-H)- 1619 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 157372 47916 62972 6224 5968 20222 26219 127579 47359 35973 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 1023 6970 16763 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 1429315 1792434 348396 477411 480721 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 808321 198313 2600213 1070192 2816900 1479084 2686671 1700612 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 69051 5075 22367 2044 21685 3216 25817 97915 82619 24149 70654 65814 BIOTIN (CAS# 58-85-5); (M-H)- 21211 21814 1204 18087 149290 72551 74340 24349 26626 72001 25445 67071 28849 41590 18893 40282 30700 21921 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 55827 52347 51137 1981 8052 22411 2156 14664 6293 6643 13629 7351 6611 7739 BOC-ALA-OH (CAS# 15761-38-3); (M-H)- 2736 BOC-ASN (CAS# 7536-55-2); (M-H)- 1738 1330 2010 BOC-PRO-OH (CAS# 15761-39-4); (M-H)- 18097 12585 1500 30229 6955 87430 3355 24823 7004 2215 3589 BOC-SER-OH (CAS# 3262-72-4); (M-H)- 1507 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 3438 1349 2870 223360 8780 241214 161168 171583 2849 6098 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 7342 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 1481 3572 3828 CARNOSINE (CAS# 305-84-0); (M-H)- 1590 CATECHOL (CAS# 120-80-9); (M-H)- 1066 4225 3043 3034 3917 3662 2126 3988 3273 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 1429315 1792434 348396 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 CHOLATE (CAS# 81-25-4); (M-H)- 11618 7666 2482 8081 7798 5312 12125 6214 4088 13465 8309 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 15936 7299 4081 5947 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 15153 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 2785 4640 1278 1692 317576 1809 2102 39759 4795 1254 159228 4655 36760 3318 73287 2024 196129 5325 287792 7562 300804 7043 18286 6152 192678 326724 2937 1981 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 1044764 2635942 930468 1785315 772808 243678 460666 563909 269160 275815 227283 415227 311482 365321 382758 640244 368652 579253 363141 144220 569894 232522 579786 574350 381189 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 825907 82782 26379 26907 61391 29980 22383 30040 1127632 315282 60807 9182 355042 69017 44803 9936 898703 644195 543452 412927 363208 283021 864765 11875 41543 14442 1657297 614674 939710 421682 702216 659307 64076 12193 432916 52692 129942 538551 124504 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 642229 166722 648787 144630 600750 195525 208351 81872 22617 334877 111251 90841 15164 373139 89706 86835 21729 95369 22574 83578 572021 200600 567127 138282 59228 21042 54007 26384 22227 340728 78723 564853 51467 185365 17143 224139 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 2315645 574110 2303223 509236 2049028 639821 445893 157314 455487 192734 896566 517189 517750 163491 930031 439648 499384 165757 486347 171981 504699 219924 1350344 684148 1807092 521281 396305 173285 404844 199635 293735 191885 871827 473244 1705542 385439 602556 150870 621380 CITRAMALATE (CAS# 2306-22-1); (M-H)- 248958 241014 196940 221867 1236789 340139 622153 264022 228315 270042 607532 49602 545282 414330 1237514 668580 418180 808740 1442104 5539366 1380972 6053541 726538 511033 1513893 694441 4250398 2029747 1766485 2427122 989962 285663 150373 329866 CITRATE (CAS# 77-92-9); (M-H)- 19400000 23800000 22300000 27400000 15800000 26000000 9604769 33300000 1035543 20600000 28300000 581785 26900000 31700000 22400000 37800000 24000000 37200000 20300000 27000000 19100000 26800000 28300000 33100000 29000000 33600000 30100000 30300000 23600000 25300000 22200000 24300000 27100000 32500000 27100000 CITRULLINE (CAS# 372-75-8); (M-H)- 114429 CMP (CAS# 63-37-6); (M-H)- 192116 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 5537 CORTISOL (CAS# 50-23-7); (M+CL)- 2622 CORTISOL (CAS# 50-23-7); (M+HCOO)- 3514 7968 3345 2852 7439 5434 2512 3723 7916 43018 27752 2530 47072 44427 42638 2422 1982 9335 6962 CORTISONE (CAS# 53-06-5); (M+CL)- 1695 CORTISONE (CAS# 53-06-5); (M+HCOO)- 2525 1387 2952 2582 1640 2102 2824 1679 2686 2387 1879 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+CL)- 39861 48444 33648 24999 28596 54278 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 67487 46402 51451 43388 55649 36055 57242 73932 150183 92901 61882 33861 129258 114206 49718 48876 178211 80672 98886 96189 125580 180205 74647 56204 78217 49210 177227 80515 136192 84684 148573 145705 46235 55483 56861 40119 69308 45464 37103 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 120445 59191 61674 165272 424532 216171 147660 138538 54275 59192 175124 CYSTINE (CAS# 56-89-3); (M-H)- 50421 19029 23804 28872 3850 19568 32603 8249 17327 14204 CYTIDINE (CAS# 65-46-3); (M+HCOO)- 21665 5476 1558 5853 CYTIDINE (CAS# 65-46-3); (M-H)- 160061 91251 17979 84141 75578 65432 19716 9828 17071 67484 8351 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- 3965 1089 1133 3904 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 2625 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)- 3559 24065 8266 22117 4708 7342 7794 3332 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- 18227 33098 8345 47007 55659 19875 55259 40462 7443 33027 28789 28977 30036 35346 19497 17579 11640 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 180611 44379 68742 194188 78625 195197 28138 96217 106351 146047 82893 129669 97356 D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- 49713 D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M-H)- 167163 147573 43610 24973 59832 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 1250506 1468177 654091 982321 258258 99475 2468 1461401 334040 283342 1071 1084749 629580 975637 490732 1813 153490 1289826 1107998 619496 866886 707158 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 8607 148255 79220 50852 144789 90745 9337 148845 153471 211490 130876 150093 237359 250229 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 180611 44379 68742 194188 78625 195197 28138 96217 106351 146047 82893 129669 97356 D-LYXOSE (CAS# 1114-34-7); (M-H)- 1782 3486 1973 1347 3375 4108 3531 463967 7133 3267 102206 2374 3775 3905 86502 76758 79003 3319 4875 2783 357686 314406 D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- 39453 D-ORNITHINE (CAS# 348-66-3); (M-H)- 80450 85429 40429 31884 39681 24841 49765 284062 511367 32579 54690 199710 402236 72815 65241 131001 140448 17869 8759 39371 101600 43999 140224 43922 106621 9483 11240 D-PSICOSE (CAS# 551-68-8); (M+CL)- 461510 326219 322171 349425 411781 4164289 3455201 432290 2606136 364927 89589 4983727 3594495 771937 3228207 5262672 2425045 600155 319700 421931 330783 3683347 3689410 3589712 3473310 3369658 2693032 240255 250862 254390 283549 270590 2799164 242511 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 461510 326219 322171 363984 411781 4164289 3455201 433337 2607366 364927 89589 4983727 3594495 771937 3228207 5267569 2462635 600155 319700 421931 330783 3097321 3689410 3585753 3473310 3372013 2699613 240255 250862 254390 283549 270590 2799164 242511 DAMP (CAS# 653-63-4); (M-H)- 132180 2512 10290 7647 DECANOATE (CAS# 334-48-5); (M-H)- 2739 1472 1626 4887 2808 2854 4172 5404 2560 2071 1873 4466 2792 1689 4360 1945 3119 1517 1496 2932 2208 2265 2121 2628 4359 4036 3485 3372 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 47176 78770 47539 24059 31048 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 29295 17568 11532 7333 5866 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 1045474 2409437 807890 1718175 20892 877389 745731 927042 730580 DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- 12469 13532 13514 60551 16114 48974 18768 73063 52511 15104 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 14313 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 7141 1740 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 108000 59835 66192 59389 66926 50514 37994 94697 103433 59169 51128 99008 93134 84243 45911 160687 82396 76134 90109 76299 99576 74786 64218 69684 56817 83235 102809 93799 94585 77362 103765 65542 60611 62630 51902 99083 51611 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 52644 28787 82058 103535 30276 18738 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 140854 39510 147520 12124 5403 1392 1925 20349 12866 6170 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 3350 2082 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 68478 221359 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 16202 11427 40082 21512 32204 14062 57239 44824 53707 87647 61199 86922 86469 51719 70863 39765 47294 70883 73798 50558 20869 30640 59802 30224 28018 41384 DGDP (CAS# 653-63-4); (M-H)- 132180 2512 5614 10290 7647 DGMP (CAS# 902-04-5); (M-H)- 71633 261204 417768 94092 28438 114825 93964 2117567 159385 246882 795352 212246 DIACETYL (CAS# 431-03-8); (M+HCOO)- 24424 35040 6655 22386 47758 17730 328987 180575 376453 527576 36137 22337 22389 32911 13533 58036 44752 23492 25411 18904 18733 10410 34388 DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- 1469 2259 1913 1212 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- 6591 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 3510 5316 7007 2257 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 874721 39090 218736 26020 101616 330279 46243 59258 179253 41704 78959 198619 71972 215220 49087 285414 48670 41059 40712 DTDPGLUCOSE (CAS# ); (M-H)- 39526 DUMP (CAS# 964-26-1); (M-H)- 14913 27462 EDTA (CAS# 60-00-4); (M-H)- 112966 142590 121987 86640 125399 208837 67081 2248 122058 71165 31011 78382 170181 69986 65765 80856 43070 127127 156146 157669 87637 83438 84487 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 825907 82782 26379 26907 61391 29980 22383 30040 1127632 315282 60807 9182 355042 69017 44803 9936 898703 644195 543452 412927 363208 283021 864765 11875 41543 14442 1657297 614674 939710 421682 702216 659307 64076 12193 432916 52692 129942 538551 124504 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 204320 161361 206552 164740 175634 176744 26330 224547 389279 234442 213752 184114 261815 243936 234657 170356 198150 191861 220290 163528 189741 217401 252405 221561 251241 154912 192698 220395 173170 169684 183663 194046 182846 162215 186706 216655 214243 219858 177349 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 8341974 6481360 8417537 6577003 7182512 7010472 1298995 7814714 11500000 8574066 8352551 7281212 9062598 8210704 8235667 6927986 8014715 6653989 7775192 6670476 7593096 7786430 8831076 7921058 8916570 6237647 7716910 7501357 7131070 6779385 7412950 6857014 7014530 6626444 7395397 7583066 7582482 7629617 6391053 ERUCIC ACID (CAS# 112-86-7); (M-H)- 34823 12218 17484 1812 6118 23872 1755 14170 14843 3548 3323 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 15481 19528 14942 24078 17035 2356 6363 28842 10239 16286 24750 22263 25635 2912 19898 22623 18804 25783 30029 31988 20557 18770 7518 24091 17324 8180 FERULATE (CAS# 1135-24-6); (M-H)- 1393 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- 4034 2347 5896 FOLIC ACID (CAS# 59-30-3); (M-H)- 1048 7722 6874 6906 FRUCTOSE (CAS# 57-48-7); (M+CL)- 461510 326219 322171 363984 411781 4164289 3455201 439268 2607366 364927 89589 4983727 3594495 771937 3228207 5262924 2462635 600155 319700 421931 330783 3097321 3689410 3589712 3473310 3372013 2694133 240255 250862 254390 283549 270590 2794812 242511 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 11658 16369 61406 45025 100005 12378 49971 66480 49352 64713 76060 63756 128491 18390 9457 35434 61756 42600 69550 57346 73995 11579 38542 8000 FUMARATE (CAS# 110-17-8); (M-H)- 332781 324900 45170 54486 21502 2285561 216491 356109 91524 207438 123001 224876 211588 391051 3358509 102927 283832 120549 293559 134313 179041 130508 232369 130012 2641101 138373 338618 194440 205671 896657 873084 GALACTARATE (CAS# 526-99-8); (M-H)- 1591 28328 8150 8845 16595 63599 10189 36448 11820 7152 9738 86756 12639 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- 31358 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 186193 162717 254640 292488 69587 135357 97513 344485 213299 212862 14322 191910 280145 164694 303155 250218 7063 290894 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 24424 12453 6655 21926 49493 17730 328987 217593 376453 525362 36137 22337 22389 32911 13521 57311 44752 23610 23492 25411 18904 18733 10410 15934 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 64509 90470 221556 135230 30327 216510 9140 4752 50883 87780 95733 20016 81155 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 292883 106363 103584 113626 102881 102120 100327 141382 280551 110976 213454 129232 142023 146774 191878 110767 85054 196117 150606 92792 74335 140942 125628 173727 96898 75008 147850 74110 105848 93377 132741 147028 95134 547514 200419 153148 169097 142610 GDPMANNOSE (CAS# ); (M-H)- 1032 GERANYLGERANYL DIPHOSPHATE (CAS# 6699-20-3); (M-H)- 4921 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 45806 44850 34649 694612 40688 60132 759318 46882 57994 600471 155573 141782 264573 63629 37680 43744 25588 697372 484726 764089 26580 28790 30045 38907 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 13852 13649 14978 12448 12551 15268 81857 11789 14366 83723 14183 14403 63579 23919 23670 24419 60978 14955 16253 12428 10438 74447 89223 63970 11578 10487 12830 18120 18351 9076 12778 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 905061 754246 906740 762518 817853 817893 167240 301278 746019 317809 852815 817686 850166 277618 865872 793754 828859 280105 843153 300050 925729 463386 959367 811549 921169 668829 698423 306683 775911 330608 784590 448385 736248 710988 787798 757415 836851 231653 715187 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 4759219 13200000 31324 13100000 5710388 14400000 9365549 14000000 816433 884426 7881383 11900000 10800000 13500000 7893514 13900000 9975302 14300000 8214010 14000000 8234361 14000000 12400000 14200000 11000000 14200000 13300000 13000000 11000000 13300000 6845311 13900000 15400000 13800000 14400000 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 1889 28328 36916 8845 20991 63599 10189 36448 15547 7152 9501 80526 12639 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 180611 44379 68742 194188 78625 71909 195197 28138 96217 106351 146047 82893 129669 97356 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M-H)- 119122 91640 151696 98937 97164 61811 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 1792434 477411 481847 1358943 341481 198313 1479084 2686671 1700612 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 22367 2044 21685 25817 GLUCOSE (CAS# 50-99-7); (M+CL)- 461510 326219 322171 363984 411781 4164289 3455201 439268 2607366 364927 89589 4983727 3594495 771937 3228207 5267569 2462635 600155 319700 421931 330783 3097321 3689410 3589712 3473310 3372013 2668620 240255 250862 254390 283549 270590 2799164 242511 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 1250506 1468177 654091 990570 976763 99475 2468 7675 334040 283342 1738 1090458 639902 988829 490732 1813 153490 1294867 1113838 627594 866886 707158 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 3424 160485 6846 120743 18650 71470 10279 2343 4187 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 186193 162717 254640 292488 69587 135357 97513 344485 213299 212862 14322 191910 280145 164694 303155 250218 7063 290894 GLUTAMATE (CAS# 56-86-0); (M-H)- 174832 42323 122700 124023 449221 211963 1319960 719682 187429 458128 493366 118515 1430398 916651 1629265 1116371 1699595 1573489 98772 36182 81954 693862 GLUTAMINE (CAS# 56-85-9); (M-H)- 49948 GLUTARATE (CAS# 110-94-1); (M-H)- 24424 12453 6655 21926 7659 49493 17730 328987 217593 376453 525362 34408 36137 22337 57246 13764 22389 32911 13521 57311 44752 23610 23492 25411 18904 29906 36295 18733 49861 10410 21131 15934 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 1680893 3833811 2479972 4108284 1624503 3827665 2340385 4277661 3637 19625 15536 3487 10652 21284 4568699 4041040 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 309174 285206 223225 236066 383494 379929 223646 260544 428289 206982 130712 378478 124170 321440 418196 297976 GLYCERATE (CAS# 473-81-4); (M-H)- 8932 20354 8022 2280 7632 29528 11757 8117 22340 21345 GLYCEROL 2-PHOSPHATE (CAS# ); (2M-H)- 312740 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 6153 2097123 12455 84062 176583 4479 44034 31948 1874 218742 1575 40815 12070 1679 4872 10040 1651 GLYCINE (CAS# 56-40-6); (M-H)- 4825 16236 23333 40374 12477 12221 12834 12381 6510 27179 32199 48819 2215 2959 12032 18514 11794 21859 18837 23177 13086 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 1860 1119 5203 7339 3244 1868 6802 2635 5856 5307 3878 5551 5736 1759 6639 4973 8598 5035 6333 2663 5744 1876 GLYOXYLATE (CAS# 298-12-4); (M-H)- 29645 26634 18569 15922 61765 14127 23430 25132 25506 27856 10566 31127 35948 GUANINE (CAS# 73-40-5); (M-H)- 83881 72637 108702 55917 76624 49733 48146 68927 40275 173018 81159 146732 214452 197059 77432 134509 215401 103792 143915 151523 197887 158126 88537 60462 97338 43437 60761 GUANOSINE (CAS# 118-00-3); (M+CL)- 34825 GUANOSINE (CAS# 118-00-3); (M-H)- 276308 453907 313393 1174239 949465 1576419 257660 760595 1075003 544373 317988 711142 926380 934010 1000784 406450 806924 732333 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 2982 65193 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+ 8996 3188 4490 20645 44296 2856 33705 20341 2945 2839 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 325689 9791 130448 806033 507832 966644 245100 1084253 385844 1217845 506480 1363514 36243 363569 81357 1054246 709197 966898 1106882 1200902 29457 22604 187415 234133 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 36677 9315 8109 9826 9189 8066 11114 18630 140853 12189 47203 10910 43637 18299 29436 11252 15822 19144 40793 10293 12845 11263 28164 13880 30045 10417 40716 20037 13978 11099 12245 17484 34386 9107 229097 32656 14375 17927 17069 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 18149 3675 1850 2396 4560 3098 3917 4702 5299 9359 HIPPURATE (CAS# 495-69-2); (M-H)- 98783 103201 79426 93698 18467 99688 HOMOCYSTINE (CAS# 462-10-2); (M-H)- 5008 73154 79110 21615 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 313870 844730 745207 1105320 457228 1097258 945142 952038 450329 481873 1985028 1044022 1676528 966485 2223641 939252 680463 207324 482624 1317976 466163 1192063 2099959 1261785 226909 528863 771660 997499 588385 1825125 2156866 978070 2181855 1184770 1411661 1026566 260823 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 336237 438910 455232 1280396 401278 283030 360295 1122255 1424150 359400 221534 590142 602719 752275 1021924 1382703 1314562 700185 813350 562158 790253 971939 1019565 1565296 871239 71029 166628 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 1408 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 40522 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- 2200 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- 3741 5133 1032 3216 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 33441 12889 39105 13281 51544 14199 86595 6526 110867 10093 155123 27654 81517 19318 99101 47789 109888 63757 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- 6314 3759 10228 5807 1316 10439 15791 2405 1043 9657 1441 8780 8053 3249 1636 INOSINE (CAS# 58-63-9); (M-H)- 254987 409728 1340424 323253 1833561 1961269 433989 7971 2679084 3935759 2252804 2348145 1287488 2066669 330022 701344 133017 1688491 1911018 1392518 568944 4839 419854 128701 3442822 3155246 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)+[-H2O] 3889 5895 6033 1624 1829 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 3347 4356 3427 3247 2001 1368 1680 1509 2300 2269 2201 2296 2037 3246 1175 6911 2643 3042 3819 1216 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 21249 11328 877730 2057 26444 9498 35405 18712 2819 123083 146125 64813 31560 ISOCITRATE (CAS# 320-77-4); (M-H)- 4725279 13100000 4661331 13100000 15300000 14500000 8647538 14000000 21150 884893 7951136 12000000 10800000 13500000 7990424 13900000 9930571 14300000 8202033 14000000 8250102 13900000 12500000 14200000 11000000 14200000 12300000 13000000 10900000 13200000 6856401 13900000 15400000 13800000 14400000 ISOLEUCINE (CAS# 73-32-5); (M-H)- 1825217 1618970 1672164 1749245 1839421 1583351 900183 10300000 10000000 12700000 1375763 3746895 6765045 9770699 7502764 8918588 7337943 10700000 11300000 14900000 4074382 4930016 3064043 5328071 8912637 9476387 8725474 10400000 12100000 12900000 1549178 4392239 2682308 2574008 7885970 2667991 ITACONATE (CAS# 97-65-4); (M-H)- 301966 251462 69889 295621 322882 296936 388329 290379 434833 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 61924 46974 68063 46390 48500 54159 48020 143393 51082 56033 58205 158257 50406 65925 50712 145428 70084 121001 80939 90783 102210 91257 57449 81666 35654 137568 73646 120296 92197 101682 99399 49677 35768 53360 51609 64671 25130 39334 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 2903764 2391910 2992999 2460109 2600889 2595111 633707 1569596 3198700 1643995 2727390 2642250 3450727 1560739 2777678 2538787 3490763 1929408 3237173 2296809 3003108 2844941 3195840 2703347 3105344 2139785 3167870 2024869 3156386 2490119 3025032 2727852 2506967 2270106 2675374 2557903 2696146 994869 2328579 KYNURENINE (CAS# 343-65-7); (M-H)- 2486 11598 8622 4590 L-ARGININE (CAS# 74-79-3); (M-H)- 71887 56841 79165 76161 183409 241490 33027 87583 7264 27835 1974 2524 2618 42750 138465 7608 83459 11584 3216 64840 191920 74220 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 2548 L-CARNITINE (CAS# 541-15-1); (M+CL)- 6847 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (2M-H)- 1386 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 37632 9700 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 561183 218248 536231 103949 110222 15259 43179 15688 41731 31999 29331 48639 22539 35813 31551 41268 30788 43757 28822 72754 14168 L-GULONATE (CAS# 6322-07-2); (M-H)- 180611 44379 68742 194188 78625 71909 195197 28138 96217 106351 146047 80460 129669 97356 L-HISTIDINE (CAS# 71-00-1); (M-H)- 760812 536570 707828 495393 864066 536488 341473 431125 830530 924188 691986 588599 724946 453876 634658 416241 322465 344314 124126 379621 37397 17249 18134 431431 441345 403922 486687 390458 545966 8776 416773 275031 424768 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 11866 10701 121680 6310 47505 22071 L-ORNITHINE (CAS# 70-26-8); (M-H)- 76566 85429 40429 31884 39681 34694 49765 284062 511367 32579 54690 199710 402236 72815 70345 131001 140448 17869 8759 39371 101600 43999 140224 43922 106621 9483 11240 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 358846 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 44347 22421 24774 22004 24741 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 36019 33675 33101 48290 29931 56605 46057 33918 35976 36209 23839 33278 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 120446 86729 47398 127169 85007 136103 73016 100464 78204 125964 80874 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 309163 46873 51807 277075 57831 22036 9915 12138 10287 156023 12780 10876 167313 32537 24262 8874 20638 8221 27345 13914 162476 73183 15110 10213 18946 11352 16803 10621 74029 42492 6943 53655 LACTOSE (CAS# 63-42-3); (M+CL)- 1435270 1792434 348396 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 LACTOSE (CAS# 63-42-3); (M-H)- 19426 14512 15298 1365 LANTHIONINE (CAS# 3183-08-2); (M-H)- 2639 28788 36420 19520 23492 4075 10806 3328 2283 161033 170121 2874 22700 1550 54146 37934 5824 6091 38080 44886 47992 44772 35651 36507 LAURIC ACID (CAS# 143-07-7); (M-H)- 9671 4886 1298 3228 24279 2362 7825 2543 7228 3484 7502 1830 4618 4719 6818 2339 4837 2288 6842 2345 6266 1732 2995 3442 2927 1899 2504 2443 3653 4776 3103 2209 4341 3604 LEUCINE (CAS# 328-39-2); (M-H)- 1825217 3323649 1583641 3554532 1839421 3440344 2776400 10300000 10000000 12700000 2464811 3746895 6765045 9770699 268874 7502764 8918588 7337943 10700000 11300000 14900000 4074382 4267033 3326538 5328071 8912637 9476387 8725474 10400000 12100000 12900000 3215218 4392239 2682308 907559 2519386 7885970 2667991 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 17262 3384 12442 11089 9013 9024 3946 4212 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 3271 9347 3437 9473 2223 3378 5722 6887 4422 7161 3190 3002 4401 3622 LINOLEATE (CAS# 60-33-3); (M-H)- 1558203 162584 43788 70801 143256 43723 32157 71330 1050816 560743 112747 4039 833447 720850 106767 13612 1067244 832154 587910 517706 305730 400395 872370 4285 43345 12201 1519055 875137 1252025 607948 1099423 831738 58741 6373 475289 68220 147343 701149 148322 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 6212 10531 LUMICHROME (CAS# 1086-80-2); (M-H)- 8555 10732 52430 15013 28153 7798 31798 7893 491156 122854 21966 254425 76324 20904 284653 19200 273348 19629 330693 49168 175579 76961 212814 71731 280278 19081 319054 21946 329934 46994 181095 56146 135266 90169 13727 3693 6567 LYSINE (CAS# 56-87-1); (M-H)- 125698 101627 111814 85019 143748 85149 296966 882561 697583 1168411 94545 104532 598703 874087 130584 105724 633919 920605 465722 1185387 950094 1663463 302054 122134 131114 116834 715068 937134 795131 1023281 1191922 1538366 169001 120336 129775 103795 94330 590735 94021 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (2M-H)- 10671 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 544343 591831 190260 819614 119012 369983 33327 30364 481531 908226 1501666 586438 55672 515813 158927 86856 682703 391051 135861 249730 460848 1011220 543241 1017429 95833 53163 90475 243833 191292 190356 525842 1301534 626114 898940 572902 506236 MALATE (CAS# 97-67-6); (M-H)- 3020493 3013575 1289190 2555763 727976 1559361 1242612 831004 3822195 4660202 9885445 3023554 1510872 2621603 2107484 3447421 3392038 1929625 3138375 3017254 5974642 3618170 5791324 672311 1272725 2124113 1897752 3460063 3690666 3747855 5751063 2372920 5810371 2296436 939751 2462401 MALEAMATE (CAS# 557-24-4); (M-H)- 3868 46925 21677 MALEIC ACID (CAS# 110-16-7); (M-H)- 552147 377137 45170 793447 114176 125492 114680 500155 272644 216491 722009 88269 203073 84138 113323 227035 109918 391051 227216 223694 46322 580978 63768 591376 134313 179041 132411 221931 132294 299787 90297 525711 66009 574016 1023074 135674 816386 MALONATE (CAS# 141-82-2); (M-H)- 26908 50347 71657 167240 52486 96404 3270 633570 42864 87719 91172 132259 261841 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 23448 47140 71657 38360 96404 3270 621665 21133 87719 91300 195017 132259 3053 MALTOSE (CAS# 69-79-4); (M+CL)- 1435270 1792434 348396 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 MALTOSE (CAS# 69-79-4); (M+HCOO)- 69051 1856 22367 2044 21685 3216 25817 97915 82619 24149 70654 65814 MANDELIC ACID (CAS# 611-71-2); (M-H)- 33634 70228 31784 81316 39916 23517 17812 20028 16354 58704 89032 10125 15470 59171 23627 16307 26391 19097 43207 46600 52394 107318 41167 100574 20981 15524 24070 19010 29965 29730 59556 88537 32921 88783 75889 14354 78611 MANNITOL (CAS# 69-65-8); (M+CL)- 84013 31358 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 1250506 1468177 654091 990570 976763 10139 7675 334040 283342 1077194 639902 988829 490732 1813 153490 1294867 1113838 627594 866886 707158 MELIBIOSE (CAS# 585-99-9); (M+CL)- 1429315 1792434 346557 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 69051 4131 22367 2044 21685 2302 25817 97915 82619 24149 70654 65814 METHIONINE (CAS# 63-68-3); (M-H)- 896495 297611 502441 134758 374650 87154 288955 172499 325696 606830 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 17213 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 5592 2062 5327 3395 5888 METHYLMALONATE (CAS# 516-05-2); (M-H)- 1221027 1669021 3533624 4226303 3305113 3495088 1493824 2298516 1140778 2434667 1461112 1811057 2052724 2137060 901854 2433311 2025081 1873643 1995209 2156387 1836445 1278546 2141505 1115348 1452282 2155221 2000524 2093056 2039650 2146707 1980953 1407783 1374199 1173403 1351928 1613646 2310354 1447585 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 1216778 62270 25898 21433 24380 20708 19335 45074 290080 30634 117095 33594 105817 43425 140432 34400 52511 42564 103263 19263 37452 26768 56076 33010 88577 20738 40007 33930 41476 24828 36589 35973 58460 17056 198798 30854 33119 42304 40475 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 4014 4471 4622 1192 1948 1120 1377 1077 1774 1310 1443 1084 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 601284 536426 729281 134299 37708 3569 84840 12830 47089 27667 25804 122460 77809 531511 455323 41980 28672 22454 353114 499705 643725 5216 545792 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 5210 2591 17680 1668 3073 1758 2236 15712 2759 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 601284 482997 657536 134299 37708 3569 77810 12830 47089 27667 25804 122460 76101 531511 455323 41980 22454 353114 499705 580856 4855 606755 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 6899 23843 41043 89602 6535 18711 23877 21185 10724 20022 123136 47807 295507 15253 52912 230652 56809 171072 105892 292088 274257 81041 121256 54060 143394 42102 75312 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 270784 191188 202002 1973642 936028 787559 1505958 923628 276242 557688 632336 1255649 615535 539959 585471 938209 843478 557614 258665 223237 286724 1091816 703273 1142102 868490 1179289 981707 348682 262037 344956 237773 653508 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 56763 142734 60709 98465 294222 243577 141913 162666 87101 781896 531214 208281 212275 104241 57264 1258251 745399 745123 825973 115800 180238 39403 88003 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 174832 42323 122700 124023 81777 211963 1323959 722373 187429 463705 493366 125210 1435004 921118 1637648 1123292 1704603 1589374 98772 36182 81954 665104 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 91543 107712 36268 137121 26490 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 82851 59076 326475 439480 148134 117109 164968 71173 117331 183487 101266 173210 144991 145834 153492 218684 107491 196192 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 13699 26310 9242 3823 33890 591433 321352 46220 112381 44845 2797 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (2M-H)- 80921 546029 358739 2449129 3133046 164226 256267 61144 354712 264700 351312 660396 490753 23139 28008 79176 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 135430 480088 157387 574193 144419 487753 195639 442096 1948109 2140037 486633 952841 866542 843999 378522 720751 6048187 590330 4316533 1936020 20200000 24800000 4186676 5715994 2827836 6747146 3689076 835083 4324084 1736974 7167196 6543130 1759587 1939192 934152 3037352 528530 410754 424068 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 50221 184490 96128 310029 62393 215344 191026 613621 449519 152595 314996 506076 395445 183124 354029 5516406 191903 4541181 675256 16500000 18400000 3984139 5170679 2856097 5960924 603511 250384 954460 413594 1850265 1519237 437129 616896 359976 1222485 202096 159758 160363 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 601284 536426 729281 134299 37708 84840 12830 47089 27667 25804 122460 77809 531511 455323 41980 28672 19705 353114 499705 643725 7355 606755 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 7508 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 20888 10109 3313 364215 117176 244390 78316 11531 875616 393755 6506 1299050 546263 411239 1560260 307526 30522 1074908 640074 1107726 596925 870062 444488 143686 10402 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 75813 9504 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 14043 81540 128206 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)+[-H2O] 575647 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 1594 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)- 3245 1213 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 2895 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 1797 1064 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M-H)- 250877 325629 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 174832 42323 122700 124023 449221 211963 1319960 719682 187429 460194 493366 118515 1429626 916651 1629203 1116371 1699595 1573526 98772 36182 81954 693862 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 35987 7524 1040 2084 7250 3039 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+CL)- 7176 4206 2475 3595 18984 3493 19339 13452 5735 33323 7113 16761 4662 19179 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- 143008 95410 47712 99217 45327 11217 62012 10471 403106 68837 10802 72697 17782 11191 150315 83621 87343 94844 609140 89231 11154 16060 35079 74345 350646 96918 NAD (CAS# 53-84-9); (M-H)- 106403 212975 398239 20947 41519 9195 111942 32901 106084 158473 19657 80206 120646 17264 20392 24091 NERVONIC ACID (CAS# 506-37-6); (M-H)- 7014 3340 3934 2633 3603 1849 4506 3931 2531 1993 3269 1116 NICOTINATE (CAS# 59-67-6); (M-H)- 266922 173272 211802 214925 25295 122855 85575 125240 148751 264209 149208 152277 90723 130455 175913 121508 101706 71079 112392 152756 58917 95410 45859 130578 2180 151478 93290 171888 135846 235123 NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)- 42003 8840 2011 NONANOATE (CAS# 112-05-0); (M-H)- 1179 NORLEUCINE (CAS# 327-57-1); (M-H)- 1784760 3323649 1594538 3554532 1839421 3440344 2776400 10300000 10000000 12700000 2464811 3705408 6765045 9770699 453046 7502764 8918588 7337943 10700000 11300000 14900000 3987615 4281734 3326538 724938 8912637 9476387 8725474 10400000 12100000 12900000 3215218 4392239 2682308 5296459 2710071 7885970 2667991 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 1406 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 74691 20534 2787 478584 293268 OLEIC ACID (CAS# 112-80-1); (M-H)- 825907 82782 26379 26907 61391 29980 22383 30040 1127632 315282 60807 9182 355042 69017 44803 9936 898703 644195 543452 412927 363208 283021 864765 11875 41543 16296 1657297 614674 939710 421682 702216 659307 64076 12193 432916 52692 129942 538551 124504 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 4511 1941 1050 2844 3110 1771 2797 4681 2044 2594 1537 1335 2387 2152 5976 4896 1635 2922 1641 2896 1680 1239 1663 8035 1523 1294 1742 1746 1751 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 90549 39556 53383 289224 121246 152409 17621 29699 29262 69002 40053 70410 163291 45871 OROTATE (CAS# 65-86-1); (M-H)- 52156 14433 8492 OXALATE (CAS# 144-62-7); (M-H)- 45040 31379 8259 97440 19827 9555 41943 29092 11225 11669 118706 38016 40012 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 208960 183652 203049 132452 184967 77339 146449 100854 133215 111765 140162 88828 157300 114351 164907 146570 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 26993 39762 5105 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 1680893 3833811 2480178 4108284 1624617 3827665 2340385 4277661 3637 19625 15536 3487 10652 21284 4568643 4041040 OXOMALONATE (CAS# 473-90-5); (M-H)- 34964 18259 70575 25615 75634 3295 61427 27216 14811 3909 58934 6899 27173 12255 51366 50049 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 7676 19741 4214 PALATINOSE (CAS# 343336-76-5); (M+CL)- 1429315 1792434 345917 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 789348 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 69051 3835 22367 2044 21685 3216 25817 97915 82619 24149 70654 65814 PALMITATE (CAS# 57-10-3); (M-H)- 646438 186259 186826 198884 185705 178243 189202 292459 401291 207983 461996 232280 302271 296305 407603 191891 182833 398554 340970 161626 151656 203806 287859 230725 377564 153267 146021 288635 133982 184647 175179 250741 284364 158959 768848 417019 285152 321724 265501 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 110896 6936 3729 1896 2163 3817 7541 251859 14033 13544 96658 15678 13596 2479 61056 5758 13188 2032 6727 2517 29191 3159 8176 2499 100980 17923 16542 3835 37725 12639 5181 26781 6824 9225 50008 11294 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 102456 114955 111975 140871 99929 128148 8436 2225 105327 130779 5466 2652 100856 96062 5113 3269 9306 52504 188865 84469 180427 7183 157385 154405 87883 165209 133449 128244 PANTOTHENATE (CAS# 79-83-4); (M-H)- 2148260 3496070 1781968 3870751 2375574 3629466 290472 635335 462031 590441 2560776 3909213 422116 464931 2312547 2931255 447945 584890 641947 668213 506575 846808 1831025 4528501 2316705 4216734 484247 560993 446976 620838 543926 759110 2851150 3786718 1903090 4157522 3558888 408232 3253379 PARAXANTHINE (CAS# 611-59-6); (M-H)- 2159 2276 2177 1917 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 9447 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 270554 479285 288145 503239 292288 493949 150747 442045 535055 687634 458522 711612 308172 470924 326459 348977 470999 354903 549215 498731 669964 398681 473694 771506 432430 455476 381425 501285 112457 541399 427320 594087 332235 694070 394691 433163 PHENOL (CAS# 108-95-2); (M-H)- 1261 1146 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 70388 184086 7223 14955 42827 36220 14580 12557 21473 25181 50440 61877 22565 28222 22707 38251 PHENYLALANINE (CAS# 63-91-2); (M-H)- 5331410 9089183 5225136 9772368 5914249 9867751 6551320 5018957 1414737 6436458 7662592 11700000 3074049 753538 6856417 2581558 5192890 970821 5201624 653706 4886840 9952692 12600000 8509658 12500000 3940157 4594644 1114850 5262806 6796396 5200531 8258556 4764820 6337945 12500000 10200000 4908867 8885540 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 17533 20457 61520 10495 8647 113097 60959 14502 80301 33361 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 2452 PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)- 49897 74790 59999 1760 56398 18361 99023 88840 PHYTANATE (CAS# 14721-66-5); (M-H)- 1231 1311 1461 3658 3466 46618 2483 10250 4230 1390 29550 3054 16674 3453 14599 30415 5024 2439 1084 4003 3435 3018 3761 1427 1702 1467 2676 1885 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 193375 173125 205758 199173 25295 49613 138092 122916 148038 226345 129125 182890 92942 121101 175370 136369 101248 70649 120646 130242 95410 37151 134782 135825 171217 120974 218164 PINITOL (CAS# 10284-63-6); (M+CL)- 17213 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 1668 8444 6593 12161 3378 7774 9145 5021 13162 10964 36269 5470 2477 1553 6353 8920 7742 11558 13529 19546 3580 4576 4939 PROPENOATE (CAS# 79-10-7); (M-H)- 83627 1306 4178 154656 47882 94703 12490 15940 5316 16325 31381 162522 466794 67220 84481 14210 37497 123954 324206 21415 79458 136244 76917 153122 17886 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 21775 9743 13314 14626 4321 7655 8077 6536 7146 2629 7080 7569 PTERIN (CAS# 2236-60-4); (M-H)- 18744 28280 16390 16621 31844 13688 29711 10521 23489 41761 6737 8860 22881 20402 8056 21434 25831 16527 41350 26449 PURINE (CAS# 120-73-0); (M-H)- 122051 36726 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)- 6968 855048 PYRUVATE (CAS# 127-17-3); (M-H)- 99011 181367 69809 255192 194493 62386 13770 1700 15472 343821 10131 2190 64469 8110 58168 9922 66206 74815 72347 377039 73621 432304 9423 5746 63820 92638 69789 79574 441027 330271 63088 361922 QUINATE (CAS# 77-95-2); (M-H)- 1003 1383 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 17738 7072 3450 2512 2238 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 3365 2383 25779 16725 5468 3630 9795 10947 6443 18476 15134 45241 9452 RAFFINOSE (CAS# 512-69-6); (M+CL)- 438113 125504 33298 477170 168076 22313 65339 93150 198775 22608 236465 75273 259413 270717 123283 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 6308 9003 16793 5086 15361 RETINOATE (CAS# 302-79-4); (M-H)- 5400 1760 6132 1043 3343 3900 2455 4368 8831 RIBITOL (CAS# 488-81-3); (M+CL)- 591771 488979 3323 4840 163226 RIBOFLAVIN (CAS# 83-88-5); (2M-H)- 26076 4020 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 57844 136993 161310 43352 96567 100877 52042 114895 12286 19808 77597 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 84602 141013 229175 132182 85154 73764 86490 30949 376242 31558 982332 130736 17694 353046 65933 62604 55541 59289 116635 88551 144954 41629 146441 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 76104 141004 221128 124249 80234 83862 394222 962017 124510 348412 56699 54063 106670 82331 138164 RIBOSE (CAS# 50-69-1); (M+CL)- 207614 148255 66401 50852 144789 90745 9337 148845 132029 211490 130876 150093 237359 250229 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 2172 159944 34802 120485 16544 74687 7140 1712 3235 1346 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 3470 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 10824 10850 31247 SALICYLATE (CAS# 69-72-7); (M-H)- 56320 136624 46756 139609 63056 142391 25161 58109 27234 97510 187468 43968 32530 106898 182758 53593 25491 106209 30338 118541 58404 84350 72056 146236 72396 21813 73643 24948 67012 50609 94528 122035 54382 150990 158999 19126 123985 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 1660 1066 SEBACIC ACID (CAS# 111-20-6); (M-H)- 12962 12056 11906 14099 9890 11356 7448 13284 18664 16198 14773 12634 14779 20367 8262 12167 23747 16747 14856 22675 19392 35601 12693 12558 12693 10864 25521 14502 20223 25650 22385 27935 10507 13370 10019 10300 14581 12261 7976 SERINE (CAS# 56-45-1); (M-H)- 7385 8307 5111 5488 4969 10536 44048 45724 7241 17334 11128 13404 24814 34349 18226 22757 36615 28456 3920 1942 23691 31419 15251 19327 12293 8968 2729 1536 6620 29876 7680 SHIKIMATE (CAS# 138-59-0); (M-H)- 38411 61736 3182 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 67566 80625 1601 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 2809 9656 10690 50877 48631 21670 SORBITOL (CAS# 50-70-4); (M+CL)- 27458 STACHYOSE (CAS# 54261-98-2); (M+CL)- 157372 43832 47916 136123 62972 6224 13819 5968 5907 20222 19479 26219 127579 47359 53076 35973 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 7449 3662 2768 4594 1244 3594 6396 6666 5415 STACHYOSE (CAS# 54261-98-2); (M-H)- 1023 9239 6970 16763 2141 STEARATE (CAS# 57-11-4); (M-H)- 313083 127357 135048 144488 142880 125988 242046 269878 4442129 201508 279467 164721 718231 424660 338972 157608 555421 328807 491966 182753 245600 157340 581113 228566 333040 174054 955445 324984 406433 239607 236848 297923 367531 169373 441091 297219 223680 217797 234045 SUBERIC ACID (CAS# 505-48-6); (M-H)- 27827 19337 20494 19366 19753 12614 10640 13388 28145 15258 24471 14177 24742 25719 18070 19588 27360 13916 21745 13469 24008 25164 21855 22870 28351 18339 17729 15320 19949 17505 16513 18775 17345 25209 21609 14929 23983 10178 14435 SUCCINATE (CAS# 110-15-6); (M-H)- 1221027 1667218 3561519 4238032 3305113 3491600 1493824 2298516 1140778 2426377 1492173 1811057 2052724 2137060 901854 2433311 2025081 1873643 1995209 2156387 1836445 1278546 2141505 1115348 1465706 2155221 2000524 2093056 2039650 2215099 1980953 1407783 1374199 1173403 1322140 1598833 2310354 1447585 SUCROSE (CAS# 57-50-1); (M+CL)- 1435270 1792434 348396 477411 481847 1946752 1358943 1211183 341481 164922 1640597 1322537 796325 810266 198313 2600213 1070192 2816900 1479084 2686671 1700612 SUCROSE (CAS# 57-50-1); (M+HCOO)- 69051 5075 22367 2044 21685 3216 25817 97915 82619 24149 70654 65814 TARTARIC ACID (CAS# 87-69-4); (M-H)- 55572 TAURINE (CAS# 107-35-7); (M-H)- 7122 4453 3659 5725 4057 4116 3989 6140 5018 6737 3327 2653 2662 3916 4104 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 1728 4268 2177 1917 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 174832 42323 122700 124023 81777 211963 1323959 722373 187429 463705 125210 1435004 921118 1637648 1123292 1704603 1589374 36182 665104 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 15724 25353 81219 16700 81206 22276 78321 10615 63530 16116 28908 32908 92511 21745 27919 38025 54414 83932 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 1002 THYMIDINE (CAS# 50-89-5); (M+CL)- 290672 134168 23415 32091 10420 22623 46284 19487 213825 229244 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 277320 124927 300139 102520 208597 166845 94981 195701 194232 1933039 992151 2020612 1311268 1926368 1237632 644423 1872050 766114 2379596 1068099 4593408 1615612 573436 706604 525418 THYMIDINE (CAS# 50-89-5); (M-H)- 185253 38823 81094 198610 24322 83272 51244 63145 70526 113988 122217 57253 60883 119442 34951 82867 111957 76834 30247 67860 29459 12015 404427 85657 370251 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- 107682 THYMINE (CAS# 65-71-4); (M-H)- 158830 224645 92091 114683 45651 178001 126097 127728 166076 149926 184751 201017 147663 185392 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- 36458 THYROXINE (CAS# 51-48-9); (M-H)- 1543 1089 1852 4008 2210 2667 2505 3167 3445 1956 3374 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 1044764 2623809 930468 1785315 772229 2895178 225585 433012 538660 237491 253800 227283 393620 311482 365321 382758 640244 364878 550874 363141 431852 530964 115486 547780 684790 390967 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 825907 82782 26379 26907 61391 29980 22383 30040 1127632 315282 60807 9182 355042 69017 44803 9936 898703 644195 543452 412927 363208 283021 864765 11875 41543 16275 1657297 614674 939710 421682 702216 659307 64076 12193 432916 52692 129942 538551 124504 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 149753 189567 267888 385927 484287 25045 51774 8577 18750 7677 82651 28748 25140 32038 25956 302222 13594 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 21811 22194 75900 14894 85742 92433 88224 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 2830 2096 2324 2016 1599 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 29087 2538 43827 6191 12148 11828 5234 12351 3193 3857 4531 2972 8978 6380 4098 4388 29121 3928 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 438576 697426 371609 731872 566884 724948 289844 741755 678093 649524 531692 784873 562948 560965 519884 478390 578490 328896 536775 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 3813478 5514419 3409537 5742978 4461218 5695911 2511430 5450880 5439442 5338719 4521550 6079770 4175523 4487210 3689912 4792357 3264199 3595603 2535842 3219321 1518492 1372518 961949 4312296 4263556 4456745 3531121 3300493 3035517 6147178 4814767 5576992 TYROSINE (CAS# 60-18-4); (M-H)- 503946 411180 254315 279990 295902 287366 1521961 588625 1777361 2119398 553327 964460 645786 708495 358322 750790 927563 230673 1244036 1213763 1685847 92879 235597 277858 805750 1089575 909921 796819 1082467 953371 265636 85205 246629 301188 430671 276638 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 120582 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 120582 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O] 1447 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- 10987 10283 12717 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 155137 180116 URACIL (CAS# 66-22-8); (M-H)- 1725 694392 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 52156 57073 URATE (CAS# 69-93-2); (M-H)- 62008 34862 72868 9302 33225 15599 73043 71045 65996 37164 91507 87754 1494 76201 62601 37843 82758 34586 URIDINE (CAS# 58-96-8); (M+CL)- 471647 323493 172837 33909 195697 343528 121346 211138 159851 URIDINE (CAS# 58-96-8); (M-H)- 295012 184793 204394 442755 157225 691408 893077 201339 742881 1059702 550421 818695 252250 891699 286541 196446 193850 472274 664125 848489 451896 181254 770468 222515 711699 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 671789 1909356 278595 186323 2312511 433041 426611 1197365 359760 756012 321344 362613 412153 657413 177179 746949 395748 1210082 1129481 423780 232591 440551 490683 679715 406530 744014 809351 820721 325683 246895 331509 2246832 69550 2163845 UROCANATE (CAS# 104-98-3); (M-H)- 7091 8935 7656 15848 4269 6585 8178 2977 44646 43995 62717 53815 9531 29053 15947 4139 22647 25400 21976 28429 43871 43678 2054 URSODIOL (CAS# 128-13-2); (M+HCOO)- 3548 4304 1533 2320 1815 2096 4605 8421 3762 4894 8100 4524 12202 4103 5265 4055 13911 3113 11249 3602 2050 URSODIOL (CAS# 128-13-2); (M-H)- 108000 59835 66192 59389 66926 50514 37994 94697 103433 59169 51128 99008 93134 84243 45911 160687 82396 76134 90109 76299 99576 74786 64218 69684 56817 83235 102809 93799 94585 77362 103765 65542 60611 62630 51902 99083 51611 VALINE (CAS# 72-18-4); (M-H)- 195512 315448 191484 165832 210595 226335 318357 680957 628164 354137 642841 521551 761862 627247 595359 776332 1027743 691168 353022 431678 316389 428445 324659 419403 1110178 1511584 341158 279258 273666 XANTHINE (CAS# 69-89-6); (M-H)- 1315221 1291009 1330804 1326362 1170498 1000649 522893 852656 3274957 4295231 2926519 28712 3423 724417 833158 1745174 969916 1133299 1310260 1218930 2226272 3398538 3286901 930593 865033 842763 1022214 1200379 1128894 1804662 1781652 2944975 2547558 815572 789040 734598 XANTHOSINE (CAS# 146-80-5); (M-H)- 192286 31508 85682 203560 94591 72985 196273 198784 9363 2286526 79106 74119 132348 277843 153511 874889 211177 204871 310305 114685 230313 625839 206812 4096091 68599 82948 640235 147190 670679 104479 102894 110306 98008 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 6786 XYLOSE (CAS# 58-86-6); (M+HCOO)- 180611 44379 68742 194188 78625 195197 28138 96217 106351 141799 79995 129669 97356 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 643078 166789 644234 143923 597306 195667 208351 81953 22617 333341 111251 90858 15134 372772 89979 89693 21861 95594 22574 83578 570431 200600 567127 129390 59228 20881 53774 26384 22227 340728 78744 564853 51467 185595 17143 224139 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 2303942 574110 2303223 509236 2033700 639821 445893 157314 455487 192734 896566 517189 517750 163491 930031 439648 499384 165757 486347 171981 504699 219690 1350344 684148 1807423 521281 396305 173285 404844 199635 293735 191885 871827 473244 1705542 385439 602556 150870 621380 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 (-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)- 179.0936 1.621 7157331 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- 125.0245 0.817 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 198.0651 0.864 440473 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0629 4.503 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0324 0.813 1149667 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)- 101.048 0.829 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1116 3.318 27476 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- 281.114 3.154 27476 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 182.0427 2.239 69726 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- 356.2921 22.656 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 188.141 13.628 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.2113 15.459 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3311 22.246 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.3334 22.232 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.5926 25.648 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 761.5945 25.629 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3195 22.646 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- 307.0565 0.618 13945 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)- 307.0577 1.11 13945 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- 267.0988 1.779 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)- 252.0854 2.131 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0683 0.724 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.068 0.737 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0627 3.559 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 150.0358 3.427 11427 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0475 1.815 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0582 3.676 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.027 1.972 643798 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 160.0368 1.264 71 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 551.3951 22.717 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.3951 22.947 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- 814.6932 28.013 44260127 3'-CMP (CAS# 63-37-6); (M-H)- 323.0518 0.953 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- 182.057 3.566 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0574 3.864 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)- 153.043 1.42 65083 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- 172.0369 0.943 439774 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0518 1.589 1662 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 138.0308 5.097 7420 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0467 8.022 12122 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)- 104.0102 0.738 964 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 104.0106 0.979 964 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 211.0856 1.791 9307 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0728 5.752 12292 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)- 226.0581 2.529 65124 3-OXALOMALATE (CAS# 89304-26-7); (M-H)-[-H2O] 206.008 0.828 439620 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 185.9931 0.836 439183 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- 132.0531 1.036 111 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 318.2587 21.115 92787 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- 368.1659 15.653 12594 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0729 1.811 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.0212 2.505 83939 4-COUMARATE (CAS# 501-98-4); (M-H)- 164.0471 6.986 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 189.0439 4.968 3845 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.0312 4.139 135 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 152.0459 4.988 127 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.0629 4.834 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.0629 4.817 70 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- 167.0219 8.553 101532566 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0271 7.121 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0527 1.926 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 173.0468 5.01 10243 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- 251.1005 2.728 439182 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M-H)-[-H2O] 251.102 2.401 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.0905 4.351 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 117.0781 0.811 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- 191.0601 4.142 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 220.0828 1.857 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 459.1909 3.692 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0425 1.215 7405 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0728 5.756 385 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 139.0268 1.906 72924 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- 151.0619 3.012 1983 ACETOACETATE (CAS# 541-50-4); (M-H)- 102.0318 2.796 96 ACETOACETYL-COA (CAS# 1420-36-6); (M-H)- 851.1309 21.448 92153 ADENINE (CAS# 73-24-5); (M-H)- 135.0536 0.904 190 ADENOSINE (CAS# 58-61-7); (M+CL)- 267.0977 1.765 60961 ADENOSINE (CAS# 58-61-7); (M+HCOO)- 267.0969 1.792 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ 347.0648 1.037 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0632 1.156 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 427.0177 0.626 10238 ADP-RIBOSE (CAS# ); (M-H)- 559.0741 0.961 33576 ADPGLUCOSE (CAS# ); (M-H)- 589.0862 0.95 16500 AHBA (CAS# 76045-71-1); (M-H)- 153.043 1.42 127115 ALDOSTERONE (CAS# 52-39-1); (M-H)- 360.1924 12.79 5839 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0437 0.67 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0635 1.606 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 260.0295 0.725 123912 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0475 1.814 440873 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2226 22.902 5280934 ARABITOL (CAS# 7643-75-6); (M+CL)- 152.0692 0.737 94154 ARABITOL (CAS# 7643-75-6); (M+HCOO)- 152.067 0.71 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3032 23.478 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.241 22.763 444899 ASPARAGINE (CAS# 70-47-3); (M-H)- 132.0527 0.879 6267 ASPARTATE (CAS# 56-84-8); (M-H)- 133.0371 0.655 5960 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1049 10.8 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3326 24.142 8215 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 106.042 4.984 240 BETA-ALANINE (CAS# 107-95-9); (M-H)- 89.0471 0.641 239 BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] 342.1134 0.766 439186 BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] 342.1132 0.584 439186 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1132 0.706 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.113 0.737 439186 BIOTIN (CAS# 58-85-5); (M-H)- 244.0882 6.321 11966127 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- 498.1087 0.879 90657696 BOC-ALA-OH (CAS# 15761-38-3); (M-H)- 189.0999 9.478 85082 BOC-ASN (CAS# 7536-55-2); (M-H)- 232.1037 5.4 82035 BOC-PRO-OH (CAS# 15761-39-4); (M-H)- 215.1151 11.906 85083 BOC-SER-OH (CAS# 3262-72-4); (M-H)- 205.0941 7.02 98766 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.5039 23.318 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- 643.5031 23.061 46891735 CAPRYLIC ACID (CAS# 124-07-2); (M-H)- 144.1158 10.176 379 CARNOSINE (CAS# 305-84-0); (M-H)- 226.1052 0.6 439224 CATECHOL (CAS# 120-80-9); (M-H)- 110.0369 2.594 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1132 0.706 294 CHOLATE (CAS# 81-25-4); (M-H)- 408.2839 20.412 221493 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 466.311 23.89 65076 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 183.0666 0.779 1014 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2873 23.325 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0164 1.351 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2565 22.98 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1123 3.93 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1122 3.93 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0369 1.438 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0272 1.063 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.0949 0.678 9750 CMP (CAS# 63-37-6); (M-H)- 323.0518 0.953 6131 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.2113 15.459 5753 CORTISOL (CAS# 50-23-7); (M+CL)- 362.2097 13.859 5754 CORTISOL (CAS# 50-23-7); (M+HCOO)- 362.2097 13.872 5754 CORTISONE (CAS# 53-06-5); (M+CL)- 360.1933 13.449 222786 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1939 13.385 222786 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+CL)- 114.0628 0.712 71309782 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0995 10.8 15091 CYSTATHIONINE (CAS# 56-88-2); (M-H)- 222.0689 0.769 439258 CYSTINE (CAS# 56-89-3); (M-H)- 240.0224 0.674 6857538 CYTIDINE (CAS# 65-46-3); (M+HCOO)- 243.0862 0.822 6175 CYTIDINE (CAS# 65-46-3); (M-H)- 243.0868 0.732 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- 488.1042 0.687 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 488.1111 0.894 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)- 488.1116 0.883 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- 488.1075 0.878 13804 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0515 0.696 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- 179.0792 0.675 3034366 D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M-H)- 259.038 0.694 3330962 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 260.0295 0.741 5958 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.0534 0.712 65550 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0514 0.696 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0519 0.678 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- 179.0792 0.675 3034366 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0893 0.623 6262 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0632 0.685 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0632 0.685 90008 DAMP (CAS# 653-63-4); (M-H)- 331.065 1.171 12599 DECANOATE (CAS# 334-48-5); (M-H)- 172.1462 19.915 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 174.0154 0.78 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 174.0176 0.858 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0162 0.817 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- 251.1019 2.101 13730 DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- 251.1006 1.609 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 392.2938 21.69 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2909 21.753 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 227.0914 0.797 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 227.0886 1.002 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 227.0891 0.682 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.0736 1.505 13712 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 228.0748 1.611 13712 DGDP (CAS# 653-63-4); (M-H)- 427.0262 1.132 439220 DGMP (CAS# 902-04-5); (M-H)- 347.0632 1.155 6994968 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0361 2.083 650 DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- 268.1447 18.755 448537 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- 184.0372 1.022 85782 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 184.0363 1.032 85782 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2413 22.738 445580 DTDPGLUCOSE (CAS# ); (M-H)- 564.0801 2.223 443210 DUMP (CAS# 964-26-1); (M-H)- 308.039 1.082 65063 EDTA (CAS# 60-00-4); (M-H)- 292.0911 1.089 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2565 22.98 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3453 19.88 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.346 19.88 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3184 23.735 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0412 2.643 11756 FERULATE (CAS# 1135-24-6); (M-H)- 194.0563 8.138 445858 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- 785.1581 6.092 643975 FOLIC ACID (CAS# 59-30-3); (M-H)- 441.1431 5.864 6037 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0632 0.685 5984 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0639 0.663 5984 FUMARATE (CAS# 110-17-8); (M-H)- 116.0111 1.214 444972 GALACTARATE (CAS# 526-99-8); (M-H)- 210.0356 0.82 3037582 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- 182.0776 0.875 11850 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0417 0.656 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0365 2.087 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- 250.0611 0.869 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2226 22.902 5280933 GDPMANNOSE (CAS# ); (M-H)- 605.0831 0.688 18396 GERANYLGERANYL DIPHOSPHATE (CAS# 6699-20-3); (M-H)- 450.1908 23.209 447277 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.143 8.555 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1418 8.56 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.142 8.556 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0378 0.774 33037 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 210.0356 0.834 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0569 0.697 10690 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M-H)- 259.0452 0.701 439217 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0618 0.702 5793 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 180.0623 0.665 5793 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0632 0.685 5793 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 260.0295 0.733 65533 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 194.042 0.699 94715 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0423 0.656 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.0522 0.663 33032 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0682 0.659 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.042 2.088 743 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1521 1.427 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0309 1.565 79014 GLYCERATE (CAS# 473-81-4); (M-H)- 106.0259 0.821 439194 GLYCEROL 2-PHOSPHATE (CAS# ); (2M-H)- 172.0129 0.68 2526 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.0136 0.779 2526 GLYCINE (CAS# 56-40-6); (M-H)- 75.0322 0.656 750 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3064 18.943 10140 GLYOXYLATE (CAS# 298-12-4); (M-H)- 74.0005 0.821 760 GUANINE (CAS# 73-40-5); (M-H)- 151.0491 0.931 764 GUANOSINE (CAS# 118-00-3); (M+CL)- 283.0941 1.552 6802 GUANOSINE (CAS# 118-00-3); (M-H)- 283.0908 1.873 6802 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 589.0862 0.95 451 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+ 363.0601 0.989 6804 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.0591 1.091 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2558 23.03 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3956 25.756 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.0581 4.892 464 HOMOCYSTINE (CAS# 462-10-2); (M-H)- 268.054 0.688 10010 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2956 22.909 5283820 HYPOXANTHINE (CAS# 68-94-0); (M-H)- 136.0384 1.114 790 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- 236.1049 13.068 10444113 INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] 295.1046 0.871 441564 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- 159.0672 2.953 800 INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- 174.0799 5.815 397 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.0635 8.581 802 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- 203.0595 10.548 803 INOSINE (CAS# 58-63-9); (M-H)- 268.0814 1.841 6021 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)+[-H2O] 428.0115 0.596 6831 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 428.0146 0.633 6831 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 348.0502 1.036 8582 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0261 0.78 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0946 1.55 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0273 1.646 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1251 13.219 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1261 13.219 5281166 KYNURENINE (CAS# 343-65-7); (M-H)- 208.0847 2.234 161166 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1108 0.641 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 176.107 0.629 16217579 L-CARNITINE (CAS# 541-15-1); (M+CL)- 161.104 0.647 10917 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (2M-H)- 244.0336 0.641 439871 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 196.0573 0.742 152304 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0566 0.756 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0569 0.697 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0693 0.638 6274 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 180.0586 0.706 89034 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0893 0.623 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0683 0.724 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.068 0.709 25310 L-RHAMNOSE (CAS# 10030-85-0); (M-H)- 164.0672 0.834 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0838 3.669 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0442 5.434 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1132 0.705 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1138 0.685 440995 LANTHIONINE (CAS# 3183-08-2); (M-H)- 208.0523 0.74 102950 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1775 21.814 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0945 1.565 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 336.229 20.488 5280492 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3649 24.823 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2407 22.774 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- 376.2955 22.397 9903 LUMICHROME (CAS# 1086-80-2); (M-H)- 242.0807 10.976 5326566 LYSINE (CAS# 56-87-1); (M-H)- 146.1058 0.612 5962 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (2M-H)- 168.043 2.264 86957 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 134.0223 0.821 222656 MALATE (CAS# 97-67-6); (M-H)- 134.0217 0.844 222656 MALEAMATE (CAS# 557-24-4); (M-H)- 115.0267 0.653 5280451 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0111 0.995 444266 MALONATE (CAS# 141-82-2); (M-H)- 104.0106 0.939 867 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 108.0357 0.904 867 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1132 0.705 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.113 0.726 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0471 5.706 11914 MANNITOL (CAS# 69-65-8); (M+CL)- 182.0804 0.94 6251 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 260.0295 0.736 439198 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1132 0.705 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.113 0.737 440658 METHIONINE (CAS# 63-68-3); (M-H)- 149.0507 1.007 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.078 0.812 94214 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0779 0.684 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0269 1.345 487 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.209 22.495 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.193 22.055 5281119 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.089 0.707 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- 221.0903 0.664 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.089 0.707 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.0999 8.013 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 189.0635 1.336 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0612 4.132 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.0522 0.67 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0575 1.489 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0474 0.966 65065 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 324.0472 3.556 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (2M-H)- 173.1049 7.254 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1052 7.256 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.0896 7.79 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.089 0.707 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0417 0.979 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1057 0.61 439197 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 174.0634 0.798 99715 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- 188.1147 0.999 92907 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)+[-H2O] 175.061 0.831 439918 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 175.061 0.914 439918 N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)- 209.0675 8.663 14349 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- 279.1332 3.492 13998612 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- 279.1312 4.094 13998612 N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M-H)- 279.1295 3.389 13998612 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.0522 0.663 4376 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- 339.276 22.568 6436908 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M+CL)- 203.1171 7.928 92180 N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- 203.1169 7.925 92180 NAD (CAS# 53-84-9); (M-H)- 663.1104 1.04 5893 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3497 24.234 5281120 NICOTINATE (CAS# 59-67-6); (M-H)- 123.0316 1.056 938 NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)- 335.0434 0.678 4484 NONANOATE (CAS# 112-05-0); (M-H)- 158.1302 18.451 8158 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0946 1.566 21236 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 185.0075 0.597 106 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- 219.0722 1.165 439406 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2565 22.98 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 216.1719 17.053 79034 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 289.1276 1.207 7018721 OROTATE (CAS# 65-86-1); (M-H)- 156.0159 0.813 967 OXALATE (CAS# 144-62-7); (M-H)- 89.9948 0.857 971 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 132.0051 0.774 970 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 612.1497 1.213 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1521 1.427 65359 OXOMALONATE (CAS# 473-90-5); (M-H)- 117.9893 0.866 10132 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- 327.0957 2.378 83944 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1132 0.706 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.113 0.737 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2405 22.899 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2249 22.639 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1106 3.336 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1109 3.329 6613 PARAXANTHINE (CAS# 611-59-6); (M-H)- 180.0646 4.454 4687 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 149.0507 1.153 5852 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 102.0675 2.237 7991 PHENOL (CAS# 108-95-2); (M-H)- 94.042 4.165 996 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0519 3.862 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0788 2.521 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.0467 5.583 997 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 211.0345 0.921 9548602 PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)- 167.9822 1.434 1005 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3018 23.32 10380830 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.0316 1.057 1018 PINITOL (CAS# 10284-63-6); (M+CL)- 194.078 0.812 164619 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 162.0993 0.59 83228 PROPENOATE (CAS# 79-10-7); (M-H)- 72.0218 1.27 6581 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- 352.2224 16.807 5280360 PTERIN (CAS# 2236-60-4); (M-H)- 163.0498 1.591 73000 PURINE (CAS# 120-73-0); (M-H)- 120.0427 1.472 1044 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)- 247.0265 1.437 1051 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0159 0.761 1060 QUINATE (CAS# 77-95-2); (M-H)- 192.0641 0.663 6508 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 302.2452 22.06 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 302.2454 22.04 79050 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1649 0.713 439242 RAFFINOSE (CAS# 512-69-6); (M+HCOO)- 504.1662 0.758 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2115 22.335 444795 RIBITOL (CAS# 488-81-3); (M+CL)- 152.0693 0.753 94154 RIBOFLAVIN (CAS# 83-88-5); (2M-H)- 376.1391 7.659 493570 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 376.1401 7.666 493570 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1404 7.656 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1403 7.656 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.0521 0.716 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 230.0185 0.705 439167 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 384.1226 1.371 439155 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1237 1.418 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0313 8.346 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.0544 6.269 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1208 13.019 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0424 0.652 617 SHIKIMATE (CAS# 138-59-0); (M-H)- 174.0542 0.723 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- 257.1037 0.732 439285 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1016 0.73 439285 SORBITOL (CAS# 50-70-4); (M+CL)- 180.0619 0.875 5780 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.219 0.755 439531 STACHYOSE (CAS# 54261-98-2); (M+HCOO)- 666.2273 0.652 439531 STACHYOSE (CAS# 54261-98-2); (M-H)- 666.2189 0.605 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2719 23.24 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.0885 8.32 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0269 1.345 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1132 0.706 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.113 0.737 5988 TARTARIC ACID (CAS# 87-69-4); (M-H)- 150.0157 0.738 875 TAURINE (CAS# 107-35-7); (M-H)- 125.0148 0.648 1123 THEOPHYLLINE (CAS# 58-55-9); (M-H)- 180.0646 4.441 2153 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.0573 0.672 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 370.2338 16.795 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 370.232 16.988 5283137 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0911 2.775 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0905 2.652 5789 THYMIDINE (CAS# 50-89-5); (M-H)- 242.0896 2.712 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- 322.0595 1.709 12803287 THYMINE (CAS# 65-71-4); (M-H)- 126.0428 1.752 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- 362.1668 1.435 638678 THYROXINE (CAS# 51-48-9); (M-H)- 776.688 16.24 5819 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0164 1.285 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2565 22.98 5281127 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0323 1.288 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.032 1.177 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.3493 24.379 17085 TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- 214.1932 22.181 12530 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 204.0888 3.627 6305 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0897 3.627 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0734 1.323 6057 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 566.0605 1.383 44134987 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 566.0605 1.383 53477679 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O] 607.0773 0.664 23724461 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- 607.0788 0.815 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 607.0865 1.346 445675 URACIL (CAS# 66-22-8); (M-H)- 112.0271 0.818 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 156.016 0.951 6971263 URATE (CAS# 69-93-2); (M-H)- 168.0286 1.012 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.07 1.42 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.07 1.372 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 324.0364 0.992 6030 UROCANATE (CAS# 104-98-3); (M-H)- 138.042 0.832 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2916 21.649 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2909 21.753 31401 VALINE (CAS# 72-18-4); (M-H)- 117.0781 0.839 6287 XANTHINE (CAS# 69-89-6); (M-H)- 152.0334 1.298 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0766 2.325 64959 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 364.0386 1.02 73323 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0515 0.696 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.1123 3.931 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1122 3.93 449093 METABOLITES_END #END